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 1ocv_1_D DATA FIRST_RESID 601 DATA SEQUENCE MNTPEHMTAV VQRYVAALNA GDLDGIVALF ADDATVEDPV GSEPRSGTAA DATA SEQUENCE IREFYANSLK LPLAVELTQE VRAVANEAAF AFIVSFEYQG RKTVVAPIDH DATA SEQUENCE FRFNGAGKVV SMRALWGEKN IHAGA 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 601 M HA 0.000 nan 4.480 nan 0.000 0.227 601 M C 0.000 176.212 176.300 -0.147 0.000 1.140 601 M CA 0.000 55.229 55.300 -0.119 0.000 0.988 601 M CB 0.000 32.559 32.600 -0.069 0.000 1.302 602 N N 3.413 122.053 118.700 -0.099 0.000 2.549 602 N HA 0.155 4.896 4.740 0.001 0.000 0.267 602 N C -0.535 174.925 175.510 -0.083 0.000 1.182 602 N CA 0.262 53.255 53.050 -0.095 0.000 1.019 602 N CB 0.316 38.733 38.487 -0.116 0.000 1.380 602 N HN 0.677 nan 8.380 nan 0.000 0.505 603 T N -1.533 112.991 114.554 -0.051 0.000 2.927 603 T HA 0.353 4.704 4.350 0.001 0.000 0.281 603 T C -1.677 172.989 174.700 -0.056 0.000 0.998 603 T CA -1.865 60.211 62.100 -0.040 0.000 1.019 603 T CB 1.943 70.799 68.868 -0.020 0.000 1.061 603 T HN -0.028 nan 8.240 nan 0.000 0.518 604 P HA -0.072 nan 4.420 nan 0.000 0.218 604 P C 1.110 178.376 177.300 -0.057 0.000 1.148 604 P CA 1.008 64.076 63.100 -0.053 0.000 0.822 604 P CB 0.070 31.753 31.700 -0.028 0.000 0.784 605 E N -1.972 118.209 120.200 -0.032 0.000 2.047 605 E HA -0.205 4.146 4.350 0.001 0.000 0.191 605 E C 2.028 178.610 176.600 -0.029 0.000 0.987 605 E CA 1.134 57.519 56.400 -0.024 0.000 0.799 605 E CB -1.008 28.689 29.700 -0.005 0.000 0.752 605 E HN 0.413 nan 8.360 nan 0.000 0.449 606 H N 0.274 119.280 119.070 -0.106 0.000 2.293 606 H HA -0.021 4.536 4.556 0.001 0.000 0.300 606 H C 1.855 177.085 175.328 -0.163 0.000 1.082 606 H CA 2.000 57.977 56.048 -0.120 0.000 1.308 606 H CB -0.119 29.557 29.762 -0.143 0.000 1.375 606 H HN 0.062 nan 8.280 nan 0.000 0.495 607 M N -0.522 118.821 119.600 -0.428 0.000 2.149 607 M HA -0.162 4.318 4.480 0.001 0.000 0.261 607 M C 2.072 178.252 176.300 -0.200 0.000 1.064 607 M CA 2.009 56.963 55.300 -0.577 0.000 1.102 607 M CB -0.183 32.029 32.600 -0.647 0.000 1.369 607 M HN 0.325 nan 8.290 nan 0.000 0.408 608 T N 0.659 115.122 114.554 -0.152 0.000 2.857 608 T HA 0.019 4.370 4.350 0.001 0.000 0.266 608 T C 1.926 176.555 174.700 -0.119 0.000 1.048 608 T CA 1.291 63.328 62.100 -0.105 0.000 1.139 608 T CB -0.196 68.628 68.868 -0.073 0.000 0.874 608 T HN 0.487 nan 8.240 nan 0.000 0.455 609 A N 0.955 123.697 122.820 -0.130 0.000 1.933 609 A HA -0.019 4.302 4.320 0.001 0.000 0.218 609 A C 2.517 180.032 177.584 -0.116 0.000 1.175 609 A CA 1.087 53.059 52.037 -0.109 0.000 0.628 609 A CB -0.885 18.064 19.000 -0.085 0.000 0.814 609 A HN 0.356 nan 8.150 nan 0.000 0.444 610 V N -0.497 119.323 119.914 -0.156 0.000 2.427 610 V HA -0.194 3.927 4.120 0.001 0.000 0.248 610 V C 2.555 178.654 176.094 0.010 0.000 1.051 610 V CA 1.851 64.110 62.300 -0.068 0.000 1.048 610 V CB -0.504 31.338 31.823 0.033 0.000 0.666 610 V HN 0.377 nan 8.190 nan 0.000 0.456 611 V N -0.406 119.480 119.914 -0.046 0.000 2.358 611 V HA -0.306 3.815 4.120 0.001 0.000 0.246 611 V C 2.423 178.366 176.094 -0.252 0.000 1.047 611 V CA 1.946 64.073 62.300 -0.287 0.000 1.035 611 V CB -0.696 30.750 31.823 -0.629 0.000 0.658 611 V HN 0.584 nan 8.190 nan 0.000 0.452 612 Q N -0.494 119.203 119.800 -0.171 0.000 2.124 612 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 612 Q C 2.491 178.444 176.000 -0.078 0.000 0.977 612 Q CA 1.339 57.069 55.803 -0.123 0.000 0.850 612 Q CB -0.187 28.498 28.738 -0.088 0.000 0.901 612 Q HN 0.557 nan 8.270 nan 0.000 0.429 613 R N -0.658 119.813 120.500 -0.048 0.000 2.119 613 R HA -0.107 4.234 4.340 0.001 0.000 0.222 613 R C 2.015 178.310 176.300 -0.009 0.000 1.088 613 R CA 0.907 56.989 56.100 -0.029 0.000 0.984 613 R CB -0.289 29.997 30.300 -0.022 0.000 0.884 613 R HN 0.329 nan 8.270 nan 0.000 0.447 614 Y N 1.696 121.929 120.300 -0.113 0.000 2.114 614 Y HA -0.216 4.335 4.550 0.002 0.000 0.284 614 Y C 2.235 178.073 175.900 -0.103 0.000 1.143 614 Y CA 1.280 59.328 58.100 -0.087 0.000 1.135 614 Y CB -0.440 38.025 38.460 0.008 0.000 0.980 614 Y HN -0.289 nan 8.280 nan 0.000 0.499 615 V N 0.602 120.444 119.914 -0.120 0.000 2.392 615 V HA -0.365 3.756 4.120 0.001 0.000 0.249 615 V C 2.624 178.625 176.094 -0.154 0.000 1.059 615 V CA 1.913 64.102 62.300 -0.185 0.000 1.051 615 V CB -1.597 30.144 31.823 -0.138 0.000 0.658 615 V HN 0.593 nan 8.190 nan 0.000 0.455 616 A N -0.334 122.417 122.820 -0.115 0.000 1.872 616 A HA -0.000 4.320 4.320 0.001 0.000 0.214 616 A C 2.420 179.943 177.584 -0.102 0.000 1.187 616 A CA 1.826 53.812 52.037 -0.085 0.000 0.614 616 A CB -0.750 18.213 19.000 -0.060 0.000 0.826 616 A HN 0.540 nan 8.150 nan 0.000 0.442 617 A N -0.009 122.732 122.820 -0.132 0.000 1.835 617 A HA -0.090 4.231 4.320 0.001 0.000 0.215 617 A C 2.183 179.661 177.584 -0.177 0.000 1.199 617 A CA 1.557 53.510 52.037 -0.139 0.000 0.615 617 A CB -0.888 18.023 19.000 -0.148 0.000 0.838 617 A HN 0.452 nan 8.150 nan 0.000 0.444 618 L N -0.023 121.021 121.223 -0.299 0.000 2.021 618 L HA -0.296 4.044 4.340 0.001 0.000 0.215 618 L C 2.662 179.456 176.870 -0.126 0.000 1.074 618 L CA 1.939 56.622 54.840 -0.262 0.000 0.760 618 L CB -0.660 41.166 42.059 -0.388 0.000 0.889 618 L HN 0.648 nan 8.230 nan 0.000 0.433 619 N N -0.002 118.635 118.700 -0.106 0.000 2.205 619 N HA -0.180 4.561 4.740 0.001 0.000 0.186 619 N C 1.377 176.867 175.510 -0.034 0.000 1.015 619 N CA 1.372 54.396 53.050 -0.044 0.000 0.862 619 N CB 0.129 38.595 38.487 -0.035 0.000 0.986 619 N HN 0.346 nan 8.380 nan 0.000 0.429 620 A N -0.268 122.522 122.820 -0.050 0.000 2.345 620 A HA 0.377 4.698 4.320 0.001 0.000 0.225 620 A C 1.142 178.705 177.584 -0.036 0.000 1.243 620 A CA 0.526 52.542 52.037 -0.036 0.000 0.875 620 A CB -0.250 18.729 19.000 -0.036 0.000 0.929 620 A HN 0.353 nan 8.150 nan 0.000 0.502 621 G N 0.575 109.347 108.800 -0.047 0.000 2.305 621 G HA2 -0.272 3.689 3.960 0.001 0.000 0.287 621 G HA3 -0.272 3.689 3.960 0.001 0.000 0.287 621 G C -0.089 174.787 174.900 -0.040 0.000 1.036 621 G CA 0.539 45.614 45.100 -0.041 0.000 0.887 621 G HN 0.633 nan 8.290 nan 0.000 0.505 622 D N -0.094 120.273 120.400 -0.054 0.000 2.524 622 D HA 0.373 5.013 4.640 0.001 0.000 0.222 622 D C 1.633 177.905 176.300 -0.046 0.000 1.142 622 D CA -0.726 53.247 54.000 -0.044 0.000 0.973 622 D CB 0.199 40.972 40.800 -0.045 0.000 1.025 622 D HN 0.095 nan 8.370 nan 0.000 0.519 623 L N 3.045 124.252 121.223 -0.025 0.000 1.997 623 L HA -0.209 4.132 4.340 0.001 0.000 0.216 623 L C 1.325 178.197 176.870 0.004 0.000 1.074 623 L CA 2.022 56.859 54.840 -0.005 0.000 0.763 623 L CB -0.390 41.681 42.059 0.021 0.000 0.890 623 L HN 0.295 nan 8.230 nan 0.000 0.434 624 D N -0.519 119.885 120.400 0.007 0.000 2.149 624 D HA -0.140 4.501 4.640 0.001 0.000 0.198 624 D C 2.114 178.421 176.300 0.013 0.000 0.990 624 D CA 1.376 55.386 54.000 0.017 0.000 0.839 624 D CB -0.552 40.255 40.800 0.012 0.000 0.948 624 D HN 0.567 nan 8.370 nan 0.000 0.460 625 G N 0.715 109.510 108.800 -0.008 0.000 2.418 625 G HA2 -0.196 3.765 3.960 0.001 0.000 0.217 625 G HA3 -0.196 3.765 3.960 0.001 0.000 0.217 625 G C 1.798 176.693 174.900 -0.007 0.000 1.158 625 G CA 0.346 45.437 45.100 -0.015 0.000 0.771 625 G HN 0.261 nan 8.290 nan 0.000 0.545 626 I N 0.326 120.881 120.570 -0.025 0.000 2.110 626 I HA -0.158 4.013 4.170 0.001 0.000 0.236 626 I C 2.807 179.027 176.117 0.171 0.000 1.068 626 I CA 0.697 61.999 61.300 0.005 0.000 1.333 626 I CB -0.593 37.271 38.000 -0.226 0.000 1.054 626 I HN 0.007 nan 8.210 nan 0.000 0.402 627 V N 1.509 121.523 119.914 0.167 0.000 2.370 627 V HA -0.368 3.753 4.120 0.001 0.000 0.252 627 V C 2.732 178.960 176.094 0.223 0.000 1.068 627 V CA 2.067 64.520 62.300 0.255 0.000 1.061 627 V CB -1.303 30.603 31.823 0.140 0.000 0.656 627 V HN 0.561 nan 8.190 nan 0.000 0.455 628 A N -0.234 122.651 122.820 0.108 0.000 2.032 628 A HA -0.158 4.163 4.320 0.001 0.000 0.221 628 A C 2.102 179.693 177.584 0.011 0.000 1.165 628 A CA 1.802 53.873 52.037 0.055 0.000 0.645 628 A CB -0.548 18.468 19.000 0.028 0.000 0.807 628 A HN 0.594 nan 8.150 nan 0.000 0.453 629 L N -2.057 119.136 121.223 -0.050 0.000 2.492 629 L HA 0.138 4.479 4.340 0.001 0.000 0.223 629 L C 0.026 176.591 176.870 -0.508 0.000 1.132 629 L CA -0.211 54.463 54.840 -0.277 0.000 0.850 629 L CB -0.241 41.577 42.059 -0.402 0.000 0.966 629 L HN 0.250 nan 8.230 nan 0.000 0.454 630 F N 0.143 120.020 119.950 -0.122 0.000 2.432 630 F HA 0.565 5.093 4.527 0.001 0.000 0.329 630 F C 0.844 176.591 175.800 -0.087 0.000 1.076 630 F CA -1.005 56.910 58.000 -0.142 0.000 1.018 630 F CB 0.816 39.760 39.000 -0.093 0.000 1.201 630 F HN -0.225 nan 8.300 nan 0.000 0.489 631 A N 1.232 124.108 122.820 0.092 0.000 2.332 631 A HA 0.184 4.505 4.320 0.001 0.000 0.258 631 A C 0.988 178.614 177.584 0.071 0.000 1.087 631 A CA -0.490 51.577 52.037 0.051 0.000 0.802 631 A CB 0.130 19.140 19.000 0.018 0.000 1.042 631 A HN 0.830 nan 8.150 nan 0.000 0.489 632 D N 0.383 120.809 120.400 0.044 0.000 2.218 632 D HA -0.141 4.499 4.640 0.001 0.000 0.204 632 D C 0.432 176.744 176.300 0.020 0.000 0.976 632 D CA 1.811 55.831 54.000 0.033 0.000 0.853 632 D CB -0.045 40.768 40.800 0.023 0.000 0.939 632 D HN 0.748 nan 8.370 nan 0.000 0.481 633 D N -0.088 120.321 120.400 0.016 0.000 2.368 633 D HA 0.223 4.864 4.640 0.001 0.000 0.218 633 D C 0.498 176.797 176.300 -0.002 0.000 1.112 633 D CA -0.356 53.645 54.000 0.002 0.000 0.834 633 D CB -0.289 40.511 40.800 0.000 0.000 0.953 633 D HN -0.009 nan 8.370 nan 0.000 0.505 634 A N 0.088 122.918 122.820 0.016 0.000 2.429 634 A HA 0.485 4.806 4.320 0.001 0.000 0.242 634 A C 0.395 177.956 177.584 -0.038 0.000 1.088 634 A CA 0.079 52.129 52.037 0.023 0.000 0.784 634 A CB 0.204 19.295 19.000 0.152 0.000 1.038 634 A HN 0.183 nan 8.150 nan 0.000 0.501 635 T N 0.211 114.737 114.554 -0.047 0.000 2.876 635 T HA 0.550 4.901 4.350 0.001 0.000 0.289 635 T C -0.964 173.662 174.700 -0.123 0.000 1.014 635 T CA -0.354 61.688 62.100 -0.097 0.000 0.986 635 T CB 1.548 70.371 68.868 -0.074 0.000 1.021 635 T HN 0.509 nan 8.240 nan 0.000 0.458 636 V N 2.405 122.192 119.914 -0.212 0.000 2.531 636 V HA 0.480 4.601 4.120 0.001 0.000 0.301 636 V C -0.370 175.551 176.094 -0.290 0.000 1.034 636 V CA -0.643 61.501 62.300 -0.260 0.000 0.865 636 V CB 1.762 33.301 31.823 -0.472 0.000 0.995 636 V HN 0.908 nan 8.190 nan 0.000 0.424 637 E N 3.699 123.792 120.200 -0.179 0.000 2.331 637 E HA 0.414 4.765 4.350 0.001 0.000 0.243 637 E C -1.719 174.826 176.600 -0.092 0.000 0.925 637 E CA -0.367 55.941 56.400 -0.153 0.000 0.760 637 E CB 1.012 30.662 29.700 -0.083 0.000 1.254 637 E HN 0.690 nan 8.360 nan 0.000 0.419 638 D N 5.545 125.859 120.400 -0.143 0.000 2.602 638 D HA 0.292 4.933 4.640 0.001 0.000 0.245 638 D C -2.601 173.785 176.300 0.143 0.000 1.325 638 D CA -1.745 52.308 54.000 0.089 0.000 0.952 638 D CB 1.868 42.805 40.800 0.227 0.000 1.317 638 D HN 0.196 nan 8.370 nan 0.000 0.577 639 P HA 0.213 nan 4.420 nan 0.000 0.278 639 P C -0.146 177.047 177.300 -0.179 0.000 1.266 639 P CA -0.594 62.392 63.100 -0.189 0.000 0.807 639 P CB 0.977 32.099 31.700 -0.964 0.000 1.094 640 V N 0.868 120.683 119.914 -0.166 0.000 2.617 640 V HA 0.247 4.368 4.120 0.001 0.000 0.304 640 V C 1.728 177.738 176.094 -0.140 0.000 1.040 640 V CA 2.262 64.497 62.300 -0.107 0.000 1.149 640 V CB -0.415 31.369 31.823 -0.065 0.000 0.914 640 V HN 1.125 nan 8.190 nan 0.000 0.487 641 G N 3.717 112.456 108.800 -0.102 0.000 2.278 641 G HA2 -0.214 3.747 3.960 0.001 0.000 0.210 641 G HA3 -0.214 3.747 3.960 0.001 0.000 0.210 641 G C 0.383 175.226 174.900 -0.094 0.000 1.000 641 G CA 0.196 45.238 45.100 -0.098 0.000 0.635 641 G HN 1.198 nan 8.290 nan 0.000 0.495 642 S N 0.059 115.695 115.700 -0.106 0.000 2.681 642 S HA 0.603 5.074 4.470 0.001 0.000 0.270 642 S C 0.126 174.676 174.600 -0.083 0.000 1.209 642 S CA 0.272 58.418 58.200 -0.089 0.000 0.988 642 S CB 1.919 65.066 63.200 -0.088 0.000 1.006 642 S HN 0.578 nan 8.310 nan 0.000 0.558 643 E N 2.366 122.522 120.200 -0.073 0.000 2.265 643 E HA 0.207 4.558 4.350 0.001 0.000 0.272 643 E C -1.984 174.553 176.600 -0.105 0.000 1.067 643 E CA -1.929 54.426 56.400 -0.074 0.000 0.900 643 E CB 0.314 29.980 29.700 -0.056 0.000 1.017 643 E HN 0.448 nan 8.360 nan 0.000 0.431 644 P HA 0.077 nan 4.420 nan 0.000 0.272 644 P C -1.130 176.077 177.300 -0.155 0.000 1.230 644 P CA -0.203 62.808 63.100 -0.147 0.000 0.788 644 P CB 0.731 32.364 31.700 -0.112 0.000 0.949 645 R N 0.754 121.125 120.500 -0.215 0.000 2.387 645 R HA 0.545 4.886 4.340 0.001 0.000 0.314 645 R C -0.154 176.049 176.300 -0.162 0.000 0.958 645 R CA -0.341 55.647 56.100 -0.187 0.000 0.846 645 R CB 1.073 31.225 30.300 -0.246 0.000 1.147 645 R HN 0.346 nan 8.270 nan 0.000 0.447 646 S N 1.147 116.782 115.700 -0.107 0.000 2.537 646 S HA 0.865 5.336 4.470 0.001 0.000 0.301 646 S C -0.185 174.376 174.600 -0.066 0.000 1.092 646 S CA -0.240 57.909 58.200 -0.085 0.000 1.048 646 S CB 1.925 65.089 63.200 -0.060 0.000 1.053 646 S HN 0.937 nan 8.310 nan 0.000 0.501 647 G N 1.415 110.182 108.800 -0.056 0.000 2.705 647 G HA2 -0.171 3.790 3.960 0.001 0.000 0.686 647 G HA3 -0.171 3.790 3.960 0.001 0.000 0.686 647 G C 0.392 175.270 174.900 -0.036 0.000 1.285 647 G CA -0.326 44.753 45.100 -0.034 0.000 0.800 647 G HN 0.638 nan 8.290 nan 0.000 0.611 648 T N 0.884 115.432 114.554 -0.010 0.000 2.803 648 T HA 0.059 4.410 4.350 0.001 0.000 0.269 648 T C 2.763 177.468 174.700 0.008 0.000 1.052 648 T CA 2.656 64.760 62.100 0.006 0.000 1.136 648 T CB -0.225 68.659 68.868 0.026 0.000 0.864 648 T HN 1.579 nan 8.240 nan 0.000 0.467 649 A N 1.184 124.005 122.820 0.003 0.000 1.898 649 A HA 0.406 4.727 4.320 0.001 0.000 0.214 649 A C 2.624 180.212 177.584 0.007 0.000 1.183 649 A CA 1.333 53.375 52.037 0.008 0.000 0.622 649 A CB -0.931 18.072 19.000 0.004 0.000 0.824 649 A HN 0.484 nan 8.150 nan 0.000 0.444 650 A N 0.126 122.939 122.820 -0.012 0.000 1.898 650 A HA -0.013 4.308 4.320 0.001 0.000 0.216 650 A C 2.101 179.680 177.584 -0.009 0.000 1.181 650 A CA 1.389 53.416 52.037 -0.018 0.000 0.620 650 A CB -0.574 18.395 19.000 -0.051 0.000 0.819 650 A HN 0.466 nan 8.150 nan 0.000 0.442 651 I N -1.047 119.496 120.570 -0.044 0.000 2.179 651 I HA -0.255 3.916 4.170 0.001 0.000 0.242 651 I C 2.749 178.940 176.117 0.123 0.000 1.088 651 I CA 1.723 62.996 61.300 -0.045 0.000 1.357 651 I CB -0.384 37.498 38.000 -0.198 0.000 1.051 651 I HN 0.368 nan 8.210 nan 0.000 0.409 652 R N 0.943 121.500 120.500 0.095 0.000 2.083 652 R HA -0.237 4.104 4.340 0.001 0.000 0.237 652 R C 2.414 178.779 176.300 0.108 0.000 1.137 652 R CA 1.821 57.995 56.100 0.124 0.000 0.951 652 R CB -0.277 30.067 30.300 0.073 0.000 0.851 652 R HN 0.308 nan 8.270 nan 0.000 0.434 653 E N 0.226 120.469 120.200 0.071 0.000 2.077 653 E HA -0.233 4.118 4.350 0.001 0.000 0.193 653 E C 1.737 178.359 176.600 0.037 0.000 0.989 653 E CA 1.331 57.758 56.400 0.045 0.000 0.800 653 E CB -0.349 29.372 29.700 0.035 0.000 0.746 653 E HN 0.365 nan 8.360 nan 0.000 0.452 654 F N 0.544 120.436 119.950 -0.097 0.000 2.075 654 F HA -0.222 4.306 4.527 0.002 0.000 0.297 654 F C 2.063 177.742 175.800 -0.202 0.000 1.113 654 F CA 1.772 59.655 58.000 -0.194 0.000 1.218 654 F CB -0.799 38.000 39.000 -0.334 0.000 0.984 654 F HN 0.010 nan 8.300 nan 0.000 0.472 655 Y N -0.052 120.172 120.300 -0.126 0.000 2.314 655 Y HA -0.009 4.542 4.550 0.001 0.000 0.293 655 Y C 2.594 178.387 175.900 -0.178 0.000 1.129 655 Y CA 0.817 58.794 58.100 -0.205 0.000 1.201 655 Y CB -0.864 37.605 38.460 0.016 0.000 0.999 655 Y HN 0.178 nan 8.280 nan 0.000 0.541 656 A N 0.628 123.468 122.820 0.033 0.000 1.940 656 A HA -0.267 4.053 4.320 0.001 0.000 0.219 656 A C 1.849 179.388 177.584 -0.075 0.000 1.176 656 A CA 2.259 54.293 52.037 -0.006 0.000 0.631 656 A CB -0.870 18.133 19.000 0.005 0.000 0.814 656 A HN 0.623 nan 8.150 nan 0.000 0.446 657 N N -0.383 118.229 118.700 -0.147 0.000 2.250 657 N HA -0.070 4.671 4.740 0.001 0.000 0.181 657 N C 1.756 177.108 175.510 -0.262 0.000 1.017 657 N CA 1.065 54.002 53.050 -0.188 0.000 0.866 657 N CB -0.076 38.292 38.487 -0.199 0.000 0.985 657 N HN 0.419 nan 8.380 nan 0.000 0.429 658 S N 1.124 116.595 115.700 -0.381 0.000 2.423 658 S HA 0.021 4.492 4.470 0.001 0.000 0.231 658 S C 1.505 175.970 174.600 -0.226 0.000 1.014 658 S CA 0.719 58.692 58.200 -0.379 0.000 0.965 658 S CB -0.052 62.876 63.200 -0.453 0.000 0.785 658 S HN 0.279 nan 8.310 nan 0.000 0.495 659 L N 0.943 122.083 121.223 -0.138 0.000 2.688 659 L HA 0.206 4.547 4.340 0.001 0.000 0.234 659 L C 1.625 178.446 176.870 -0.080 0.000 1.192 659 L CA -0.116 54.672 54.840 -0.087 0.000 0.984 659 L CB -0.102 41.932 42.059 -0.041 0.000 1.232 659 L HN 0.044 nan 8.230 nan 0.000 0.465 660 K N 0.694 121.030 120.400 -0.106 0.000 2.057 660 K HA 0.046 4.367 4.320 0.001 0.000 0.207 660 K C 0.806 177.376 176.600 -0.051 0.000 1.049 660 K CA 1.063 57.306 56.287 -0.073 0.000 0.931 660 K CB 0.021 32.473 32.500 -0.081 0.000 0.714 660 K HN 0.293 nan 8.250 nan 0.000 0.440 661 L N 1.131 122.314 121.223 -0.068 0.000 2.322 661 L HA 0.324 4.664 4.340 0.001 0.000 0.269 661 L C -2.322 174.542 176.870 -0.011 0.000 1.012 661 L CA -2.403 52.424 54.840 -0.022 0.000 0.815 661 L CB 1.228 43.288 42.059 0.001 0.000 1.295 661 L HN -0.192 nan 8.230 nan 0.000 0.438 662 P HA 0.225 nan 4.420 nan 0.000 0.271 662 P C -1.111 176.228 177.300 0.065 0.000 1.226 662 P CA 0.172 63.291 63.100 0.032 0.000 0.765 662 P CB 0.470 32.192 31.700 0.036 0.000 0.835 663 L N 2.153 123.407 121.223 0.051 0.000 2.342 663 L HA 0.746 5.087 4.340 0.001 0.000 0.271 663 L C 0.170 177.086 176.870 0.076 0.000 1.008 663 L CA -1.122 53.775 54.840 0.094 0.000 0.818 663 L CB 2.032 44.132 42.059 0.069 0.000 1.296 663 L HN 0.271 nan 8.230 nan 0.000 0.427 664 A N 3.031 125.910 122.820 0.099 0.000 2.256 664 A HA 0.706 5.026 4.320 0.001 0.000 0.317 664 A C -0.682 176.960 177.584 0.096 0.000 1.318 664 A CA -0.437 51.643 52.037 0.072 0.000 0.894 664 A CB 0.824 19.858 19.000 0.057 0.000 1.165 664 A HN 0.392 nan 8.150 nan 0.000 0.525 665 V N 2.550 122.516 119.914 0.087 0.000 2.448 665 V HA 0.546 4.667 4.120 0.001 0.000 0.295 665 V C -0.118 176.048 176.094 0.120 0.000 1.025 665 V CA -0.472 61.911 62.300 0.139 0.000 0.859 665 V CB 1.481 33.369 31.823 0.107 0.000 0.988 665 V HN 0.965 nan 8.190 nan 0.000 0.431 666 E N 3.310 123.615 120.200 0.175 0.000 2.256 666 E HA 0.473 4.824 4.350 0.001 0.000 0.268 666 E C -1.290 175.430 176.600 0.201 0.000 0.877 666 E CA -0.771 55.710 56.400 0.136 0.000 0.757 666 E CB 2.207 31.960 29.700 0.089 0.000 1.183 666 E HN 0.662 nan 8.360 nan 0.000 0.418 667 L N 4.281 125.593 121.223 0.149 0.000 2.418 667 L HA 0.110 4.451 4.340 0.001 0.000 0.274 667 L C 1.150 178.108 176.870 0.147 0.000 1.135 667 L CA 0.489 55.435 54.840 0.177 0.000 0.870 667 L CB 0.647 42.753 42.059 0.078 0.000 1.154 667 L HN 0.811 nan 8.230 nan 0.000 0.462 668 T N 0.334 114.994 114.554 0.177 0.000 3.060 668 T HA 0.213 4.564 4.350 0.001 0.000 0.249 668 T C 0.577 175.329 174.700 0.087 0.000 1.079 668 T CA -0.015 62.150 62.100 0.109 0.000 1.013 668 T CB 0.438 69.358 68.868 0.088 0.000 0.975 668 T HN 0.623 nan 8.240 nan 0.000 0.518 669 Q N 0.718 120.582 119.800 0.107 0.000 2.590 669 Q HA 0.289 4.630 4.340 0.001 0.000 0.295 669 Q C -1.321 174.729 176.000 0.084 0.000 0.973 669 Q CA -1.087 54.765 55.803 0.082 0.000 0.768 669 Q CB 2.178 30.963 28.738 0.079 0.000 1.479 669 Q HN 0.605 nan 8.270 nan 0.000 0.419 670 E N 0.200 120.435 120.200 0.059 0.000 2.442 670 E HA 0.139 4.490 4.350 0.001 0.000 0.262 670 E C -0.568 176.074 176.600 0.069 0.000 1.004 670 E CA -0.182 56.246 56.400 0.048 0.000 0.928 670 E CB 0.507 30.227 29.700 0.033 0.000 0.937 670 E HN 0.134 nan 8.360 nan 0.000 0.446 671 V N 2.904 122.851 119.914 0.054 0.000 2.686 671 V HA 0.129 4.249 4.120 0.001 0.000 0.295 671 V C 0.297 176.431 176.094 0.067 0.000 1.055 671 V CA -0.245 62.102 62.300 0.077 0.000 1.050 671 V CB 0.936 32.764 31.823 0.009 0.000 0.984 671 V HN 0.596 nan 8.190 nan 0.000 0.482 672 R N 3.091 123.647 120.500 0.093 0.000 2.346 672 R HA 0.765 5.106 4.340 0.001 0.000 0.311 672 R C -0.418 175.927 176.300 0.074 0.000 0.983 672 R CA -0.059 56.081 56.100 0.066 0.000 0.880 672 R CB 1.586 31.920 30.300 0.056 0.000 1.100 672 R HN 0.887 nan 8.270 nan 0.000 0.453 673 A N 1.765 124.614 122.820 0.047 0.000 2.427 673 A HA 0.769 5.090 4.320 0.001 0.000 0.298 673 A C -1.450 176.148 177.584 0.025 0.000 1.036 673 A CA -0.748 51.313 52.037 0.041 0.000 0.701 673 A CB 1.703 20.703 19.000 0.001 0.000 1.250 673 A HN 0.510 nan 8.150 nan 0.000 0.412 674 V N 1.355 121.292 119.914 0.039 0.000 3.174 674 V HA 0.586 4.707 4.120 0.001 0.000 0.280 674 V C 0.271 176.396 176.094 0.051 0.000 1.554 674 V CA 0.568 62.886 62.300 0.030 0.000 1.016 674 V CB 1.645 33.486 31.823 0.029 0.000 1.197 674 V HN 2.888 nan 8.190 nan 0.000 0.453 675 A N 4.525 127.368 122.820 0.038 0.000 2.511 675 A HA -0.161 4.160 4.320 0.001 0.000 0.297 675 A C 0.924 178.559 177.584 0.084 0.000 1.476 675 A CA 1.481 53.550 52.037 0.053 0.000 0.757 675 A CB -2.016 17.019 19.000 0.059 0.000 1.072 675 A HN 2.080 nan 8.150 nan 0.000 0.413 676 N N -1.649 117.088 118.700 0.063 0.000 2.753 676 N HA -0.171 4.570 4.740 0.001 0.000 0.251 676 N C -0.111 175.556 175.510 0.262 0.000 1.097 676 N CA 2.021 55.135 53.050 0.107 0.000 0.786 676 N CB -0.880 37.687 38.487 0.132 0.000 1.137 676 N HN 1.006 nan 8.380 nan 0.000 0.566 677 E N -0.531 119.813 120.200 0.240 0.000 2.343 677 E HA 0.821 5.172 4.350 0.001 0.000 0.270 677 E C -0.724 176.082 176.600 0.343 0.000 0.895 677 E CA -0.755 55.881 56.400 0.394 0.000 0.767 677 E CB 2.330 32.259 29.700 0.381 0.000 1.248 677 E HN 0.230 nan 8.360 nan 0.000 0.440 678 A N 0.871 123.984 122.820 0.488 0.000 2.549 678 A HA 0.865 5.186 4.320 0.001 0.000 0.297 678 A C -1.659 176.134 177.584 0.349 0.000 1.061 678 A CA -0.405 51.850 52.037 0.363 0.000 0.690 678 A CB 1.881 21.116 19.000 0.392 0.000 1.287 678 A HN 0.576 nan 8.150 nan 0.000 0.402 679 A N 0.728 123.685 122.820 0.228 0.000 2.486 679 A HA 0.945 5.266 4.320 0.001 0.000 0.300 679 A C -1.059 176.658 177.584 0.223 0.000 1.048 679 A CA -0.500 51.610 52.037 0.121 0.000 0.696 679 A CB 0.868 19.863 19.000 -0.008 0.000 1.278 679 A HN 1.970 nan 8.150 nan 0.000 0.405 680 F N -0.664 119.280 119.950 -0.010 0.000 2.631 680 F HA 0.864 5.392 4.527 0.001 0.000 0.308 680 F C -0.161 175.759 175.800 0.199 0.000 1.097 680 F CA -1.172 56.856 58.000 0.047 0.000 0.952 680 F CB 1.308 40.293 39.000 -0.026 0.000 1.307 680 F HN 0.821 nan 8.300 nan 0.000 0.450 681 A N 2.725 125.732 122.820 0.312 0.000 2.312 681 A HA 0.933 5.254 4.320 0.001 0.000 0.326 681 A C -1.140 176.710 177.584 0.443 0.000 1.172 681 A CA -0.526 51.662 52.037 0.252 0.000 0.821 681 A CB 0.496 19.568 19.000 0.120 0.000 1.166 681 A HN 1.300 nan 8.150 nan 0.000 0.493 682 F N 0.105 120.116 119.950 0.102 0.000 2.877 682 F HA 0.782 5.309 4.527 0.001 0.000 0.319 682 F C -1.142 174.703 175.800 0.075 0.000 1.174 682 F CA -1.330 56.745 58.000 0.125 0.000 0.903 682 F CB 1.049 40.188 39.000 0.231 0.000 1.357 682 F HN 0.636 nan 8.300 nan 0.000 0.472 683 I N 0.083 120.712 120.570 0.099 0.000 2.828 683 I HA 0.855 5.026 4.170 0.001 0.000 0.302 683 I C -1.673 174.519 176.117 0.126 0.000 1.101 683 I CA -1.496 59.775 61.300 -0.048 0.000 1.031 683 I CB 2.232 40.222 38.000 -0.016 0.000 1.231 683 I HN 0.517 nan 8.210 nan 0.000 0.427 684 V N 2.791 122.734 119.914 0.049 0.000 2.443 684 V HA 0.481 4.602 4.120 0.001 0.000 0.293 684 V C -0.154 176.006 176.094 0.110 0.000 1.021 684 V CA -0.272 62.124 62.300 0.159 0.000 0.848 684 V CB 1.292 33.233 31.823 0.196 0.000 0.998 684 V HN 0.851 nan 8.190 nan 0.000 0.424 685 S N 5.261 121.026 115.700 0.109 0.000 2.472 685 S HA 0.952 5.423 4.470 0.001 0.000 0.303 685 S C -0.620 174.048 174.600 0.114 0.000 1.099 685 S CA -0.511 57.679 58.200 -0.016 0.000 1.077 685 S CB 1.452 64.635 63.200 -0.028 0.000 1.031 685 S HN 0.741 nan 8.310 nan 0.000 0.487 686 F N -0.253 119.702 119.950 0.009 0.000 3.215 686 F HA 0.673 5.200 4.527 0.001 0.000 0.326 686 F C -0.918 174.907 175.800 0.041 0.000 1.189 686 F CA -1.147 56.864 58.000 0.019 0.000 0.905 686 F CB 1.108 40.113 39.000 0.008 0.000 1.485 686 F HN 0.458 nan 8.300 nan 0.000 0.508 687 E N 0.596 121.027 120.200 0.386 0.000 2.518 687 E HA 0.223 4.574 4.350 0.001 0.000 0.240 687 E C -2.253 174.589 176.600 0.404 0.000 0.996 687 E CA -0.602 55.945 56.400 0.245 0.000 0.768 687 E CB 0.960 30.742 29.700 0.137 0.000 1.329 687 E HN 0.636 nan 8.360 nan 0.000 0.408 688 Y N 4.459 124.944 120.300 0.309 0.000 2.593 688 Y HA 0.214 4.765 4.550 0.002 0.000 0.331 688 Y C -0.633 175.347 175.900 0.132 0.000 0.986 688 Y CA -0.380 57.883 58.100 0.272 0.000 1.262 688 Y CB 0.280 39.023 38.460 0.472 0.000 1.098 688 Y HN 0.644 nan 8.280 nan 0.000 0.506 689 Q N 4.128 123.842 119.800 -0.143 0.000 2.334 689 Q HA -0.128 4.213 4.340 0.001 0.000 0.279 689 Q C 0.912 176.868 176.000 -0.074 0.000 1.265 689 Q CA 0.532 56.213 55.803 -0.203 0.000 0.685 689 Q CB -1.595 26.943 28.738 -0.334 0.000 1.101 689 Q HN 1.238 nan 8.270 nan 0.000 0.390 690 G N 0.633 109.420 108.800 -0.021 0.000 2.219 690 G HA2 -0.413 3.548 3.960 0.001 0.000 0.271 690 G HA3 -0.413 3.548 3.960 0.001 0.000 0.271 690 G C 0.197 175.094 174.900 -0.005 0.000 0.991 690 G CA 1.320 46.416 45.100 -0.007 0.000 0.685 690 G HN 0.606 nan 8.290 nan 0.000 0.531 691 R N -1.199 119.299 120.500 -0.004 0.000 2.732 691 R HA 0.804 5.145 4.340 0.001 0.000 0.278 691 R C -0.432 175.856 176.300 -0.020 0.000 0.976 691 R CA -1.205 54.888 56.100 -0.012 0.000 0.963 691 R CB 1.266 31.556 30.300 -0.018 0.000 1.150 691 R HN -0.007 nan 8.270 nan 0.000 0.478 692 K N 1.128 121.501 120.400 -0.045 0.000 2.258 692 K HA 0.253 4.573 4.320 0.001 0.000 0.284 692 K C -1.211 175.297 176.600 -0.154 0.000 1.051 692 K CA 0.072 56.306 56.287 -0.088 0.000 0.923 692 K CB 1.490 33.953 32.500 -0.062 0.000 1.046 692 K HN 0.696 nan 8.250 nan 0.000 0.474 693 T N 3.050 117.407 114.554 -0.329 0.000 2.881 693 T HA 0.470 4.820 4.350 0.001 0.000 0.290 693 T C -1.340 173.037 174.700 -0.539 0.000 1.000 693 T CA -0.697 61.145 62.100 -0.429 0.000 0.978 693 T CB 1.328 69.872 68.868 -0.541 0.000 0.997 693 T HN 0.226 nan 8.240 nan 0.000 0.443 694 V N 3.436 123.191 119.914 -0.266 0.000 2.487 694 V HA 0.580 4.701 4.120 0.001 0.000 0.298 694 V C -0.368 175.685 176.094 -0.069 0.000 1.028 694 V CA -0.790 61.411 62.300 -0.165 0.000 0.860 694 V CB 1.880 33.660 31.823 -0.073 0.000 0.991 694 V HN 0.710 nan 8.190 nan 0.000 0.427 695 V N 3.520 123.369 119.914 -0.108 0.000 2.417 695 V HA 0.754 4.874 4.120 0.001 0.000 0.291 695 V C 0.388 176.373 176.094 -0.182 0.000 1.024 695 V CA -0.478 61.729 62.300 -0.156 0.000 0.861 695 V CB 1.754 33.371 31.823 -0.344 0.000 0.985 695 V HN 0.988 nan 8.190 nan 0.000 0.436 696 A N 7.881 130.639 122.820 -0.102 0.000 2.511 696 A HA 0.833 5.154 4.320 0.001 0.000 0.340 696 A C -2.484 174.971 177.584 -0.215 0.000 1.396 696 A CA -1.301 50.636 52.037 -0.168 0.000 0.887 696 A CB 0.423 19.417 19.000 -0.010 0.000 1.145 696 A HN 0.615 nan 8.150 nan 0.000 0.497 697 P HA 0.723 nan 4.420 nan 0.000 0.309 697 P C -0.810 176.307 177.300 -0.305 0.000 1.302 697 P CA -0.802 62.127 63.100 -0.286 0.000 0.835 697 P CB 1.735 33.293 31.700 -0.235 0.000 1.324 698 I N 0.369 120.903 120.570 -0.061 0.000 2.478 698 I HA 0.299 4.470 4.170 0.001 0.000 0.287 698 I C -0.726 175.374 176.117 -0.029 0.000 1.042 698 I CA -0.471 60.806 61.300 -0.038 0.000 1.067 698 I CB 1.793 39.780 38.000 -0.023 0.000 1.233 698 I HN 0.093 nan 8.210 nan 0.000 0.431 699 D N 3.968 124.212 120.400 -0.261 0.000 2.181 699 D HA 0.329 4.970 4.640 0.001 0.000 0.248 699 D C -0.756 175.330 176.300 -0.356 0.000 1.020 699 D CA 0.024 53.799 54.000 -0.375 0.000 0.891 699 D CB 1.303 41.618 40.800 -0.810 0.000 1.187 699 D HN 0.464 nan 8.370 nan 0.000 0.443 700 H N 1.999 120.976 119.070 -0.155 0.000 2.547 700 H HA 0.350 4.907 4.556 0.001 0.000 0.342 700 H C -1.127 174.349 175.328 0.247 0.000 1.048 700 H CA -0.724 55.326 56.048 0.003 0.000 1.204 700 H CB 0.646 30.439 29.762 0.053 0.000 1.493 700 H HN 0.125 nan 8.280 nan 0.000 0.511 701 F N 3.600 123.674 119.950 0.208 0.000 2.495 701 F HA 0.413 4.941 4.527 0.001 0.000 0.327 701 F C 0.188 175.957 175.800 -0.051 0.000 1.103 701 F CA -0.913 57.051 58.000 -0.061 0.000 0.949 701 F CB 1.744 40.717 39.000 -0.045 0.000 1.142 701 F HN 0.521 nan 8.300 nan 0.000 0.457 702 R N 2.974 123.425 120.500 -0.082 0.000 2.494 702 R HA 0.652 4.993 4.340 0.001 0.000 0.305 702 R C -1.906 174.340 176.300 -0.091 0.000 0.959 702 R CA -0.353 55.760 56.100 0.021 0.000 0.864 702 R CB 1.031 31.281 30.300 -0.083 0.000 1.159 702 R HN 0.378 nan 8.270 nan 0.000 0.446 703 F N 2.591 122.556 119.950 0.025 0.000 2.492 703 F HA 0.359 4.887 4.527 0.001 0.000 0.327 703 F C 0.677 176.484 175.800 0.012 0.000 1.079 703 F CA -0.685 57.321 58.000 0.009 0.000 0.967 703 F CB 1.614 40.648 39.000 0.055 0.000 1.169 703 F HN 0.596 nan 8.300 nan 0.000 0.472 704 N N -0.061 118.739 118.700 0.167 0.000 2.478 704 N HA 0.358 5.099 4.740 0.001 0.000 0.275 704 N C 1.077 176.649 175.510 0.103 0.000 1.221 704 N CA -0.452 52.657 53.050 0.099 0.000 0.979 704 N CB 1.265 39.779 38.487 0.045 0.000 1.202 704 N HN 0.702 nan 8.380 nan 0.000 0.564 705 G N -0.653 108.182 108.800 0.059 0.000 2.499 705 G HA2 -0.270 3.691 3.960 0.001 0.000 0.221 705 G HA3 -0.270 3.691 3.960 0.001 0.000 0.221 705 G C 1.178 176.089 174.900 0.020 0.000 1.109 705 G CA 0.876 45.997 45.100 0.034 0.000 0.749 705 G HN 0.741 nan 8.290 nan 0.000 0.568 706 A N -0.510 122.329 122.820 0.032 0.000 2.251 706 A HA 0.479 4.800 4.320 0.001 0.000 0.209 706 A C 2.032 179.635 177.584 0.032 0.000 1.187 706 A CA 1.196 53.242 52.037 0.017 0.000 0.823 706 A CB -0.362 18.650 19.000 0.020 0.000 0.846 706 A HN 1.568 nan 8.150 nan 0.000 0.486 707 G N -0.675 108.187 108.800 0.104 0.000 2.143 707 G HA2 -0.248 3.713 3.960 0.001 0.000 0.249 707 G HA3 -0.248 3.713 3.960 0.001 0.000 0.249 707 G C 0.161 175.335 174.900 0.457 0.000 0.981 707 G CA 0.598 45.856 45.100 0.263 0.000 0.665 707 G HN 0.567 nan 8.290 nan 0.000 0.528 708 K N -0.275 120.244 120.400 0.200 0.000 2.123 708 K HA 0.612 4.933 4.320 0.001 0.000 0.248 708 K C 0.380 176.841 176.600 -0.233 0.000 0.969 708 K CA -0.860 55.426 56.287 -0.001 0.000 0.882 708 K CB 2.209 34.693 32.500 -0.027 0.000 1.080 708 K HN 0.002 nan 8.250 nan 0.000 0.441 709 V N 3.002 122.552 119.914 -0.608 0.000 2.488 709 V HA -0.008 4.112 4.120 0.001 0.000 0.277 709 V C 1.089 176.953 176.094 -0.384 0.000 1.046 709 V CA -0.088 61.673 62.300 -0.898 0.000 0.986 709 V CB 0.991 31.913 31.823 -1.500 0.000 0.989 709 V HN 0.735 nan 8.190 nan 0.000 0.475 710 V N 1.393 121.154 119.914 -0.255 0.000 3.565 710 V HA 0.380 4.501 4.120 0.001 0.000 0.260 710 V C 0.666 176.724 176.094 -0.059 0.000 1.231 710 V CA 0.539 62.789 62.300 -0.084 0.000 1.100 710 V CB 0.668 32.461 31.823 -0.050 0.000 0.807 710 V HN 0.701 nan 8.190 nan 0.000 0.454 711 S N 1.293 116.922 115.700 -0.119 0.000 2.649 711 S HA 0.679 5.149 4.470 0.001 0.000 0.274 711 S C -1.175 173.377 174.600 -0.080 0.000 1.176 711 S CA -0.479 57.672 58.200 -0.082 0.000 0.988 711 S CB 1.597 64.738 63.200 -0.098 0.000 1.071 711 S HN 0.392 nan 8.310 nan 0.000 0.478 712 M N 5.149 124.769 119.600 0.035 0.000 2.326 712 M HA 0.581 5.062 4.480 0.001 0.000 0.306 712 M C -1.691 174.682 176.300 0.122 0.000 1.054 712 M CA -0.226 55.180 55.300 0.178 0.000 0.922 712 M CB 1.665 34.480 32.600 0.357 0.000 1.632 712 M HN 0.818 nan 8.290 nan 0.000 0.436 713 R N 3.041 123.629 120.500 0.147 0.000 2.532 713 R HA 0.748 5.089 4.340 0.001 0.000 0.297 713 R C -0.978 175.427 176.300 0.175 0.000 0.984 713 R CA -0.665 55.505 56.100 0.117 0.000 0.884 713 R CB 2.089 32.444 30.300 0.092 0.000 1.182 713 R HN 0.782 nan 8.270 nan 0.000 0.442 714 A N 4.338 127.278 122.820 0.200 0.000 2.273 714 A HA 0.351 4.671 4.320 0.001 0.000 0.320 714 A C -0.573 177.175 177.584 0.273 0.000 1.358 714 A CA -0.543 51.684 52.037 0.317 0.000 0.910 714 A CB 0.383 19.686 19.000 0.504 0.000 1.159 714 A HN 0.716 nan 8.150 nan 0.000 0.526 715 L N 6.013 127.364 121.223 0.213 0.000 2.259 715 L HA 0.620 4.961 4.340 0.001 0.000 0.288 715 L C -0.940 176.059 176.870 0.216 0.000 1.051 715 L CA -0.305 54.603 54.840 0.115 0.000 0.824 715 L CB 0.195 42.291 42.059 0.062 0.000 1.206 715 L HN 0.832 nan 8.230 nan 0.000 0.429 716 W N 4.044 125.339 121.300 -0.008 0.000 3.707 716 W HA 0.673 5.334 4.660 0.002 0.000 0.294 716 W C -0.871 175.639 176.519 -0.014 0.000 1.248 716 W CA -1.079 56.253 57.345 -0.022 0.000 1.217 716 W CB 0.508 29.950 29.460 -0.031 0.000 1.306 716 W HN 0.547 nan 8.180 nan 0.000 0.532 717 G N 0.789 109.644 108.800 0.092 0.000 3.175 717 G HA2 0.333 4.294 3.960 0.001 0.000 0.255 717 G HA3 0.333 4.294 3.960 0.001 0.000 0.255 717 G C -0.009 174.948 174.900 0.095 0.000 1.352 717 G CA -0.372 44.699 45.100 -0.050 0.000 1.037 717 G HN 0.549 nan 8.290 nan 0.000 0.556 718 E N -0.338 119.874 120.200 0.020 0.000 2.130 718 E HA -0.113 4.238 4.350 0.001 0.000 0.196 718 E C 1.967 178.573 176.600 0.009 0.000 0.998 718 E CA 1.415 57.840 56.400 0.042 0.000 0.806 718 E CB 0.066 29.770 29.700 0.005 0.000 0.738 718 E HN 0.418 nan 8.360 nan 0.000 0.459 719 K N -0.311 120.082 120.400 -0.012 0.000 2.444 719 K HA 0.066 4.387 4.320 0.001 0.000 0.193 719 K C 0.431 176.942 176.600 -0.148 0.000 1.024 719 K CA 0.417 56.663 56.287 -0.067 0.000 1.077 719 K CB 0.055 32.543 32.500 -0.019 0.000 0.833 719 K HN 0.200 nan 8.250 nan 0.000 0.517 720 N N 0.534 119.195 118.700 -0.066 0.000 2.230 720 N HA 0.145 4.885 4.740 0.001 0.000 0.202 720 N C -0.428 174.974 175.510 -0.180 0.000 1.119 720 N CA -0.011 53.021 53.050 -0.030 0.000 0.851 720 N CB 0.529 39.109 38.487 0.155 0.000 0.990 720 N HN 0.006 nan 8.380 nan 0.000 0.497 721 I N 1.223 121.608 120.570 -0.308 0.000 2.330 721 I HA 0.239 4.410 4.170 0.001 0.000 0.289 721 I C -0.715 175.144 176.117 -0.429 0.000 1.001 721 I CA -0.648 60.521 61.300 -0.219 0.000 1.193 721 I CB 0.610 38.601 38.000 -0.015 0.000 1.345 721 I HN 0.079 nan 8.210 nan 0.000 0.461 722 H N 4.512 123.555 119.070 -0.045 0.000 2.622 722 H HA 0.881 5.437 4.556 0.001 0.000 0.363 722 H C -0.523 174.759 175.328 -0.075 0.000 1.151 722 H CA -0.745 55.276 56.048 -0.046 0.000 1.184 722 H CB 1.879 31.613 29.762 -0.047 0.000 1.643 722 H HN 0.683 nan 8.280 nan 0.000 0.531 723 A N 0.684 123.535 122.820 0.052 0.000 2.569 723 A HA 0.723 5.044 4.320 0.001 0.000 0.290 723 A C 0.061 177.645 177.584 -0.001 0.000 1.136 723 A CA -0.347 51.685 52.037 -0.008 0.000 0.710 723 A CB 1.286 20.272 19.000 -0.024 0.000 1.303 723 A HN 0.922 nan 8.150 nan 0.000 0.413 724 G N -0.158 108.630 108.800 -0.019 0.000 4.921 724 G HA2 0.673 4.633 3.960 0.001 0.000 0.248 724 G HA3 0.673 4.633 3.960 0.001 0.000 0.248 724 G C 0.419 175.309 174.900 -0.016 0.000 1.026 724 G CA 1.147 46.239 45.100 -0.013 0.000 0.825 724 G HN 2.479 nan 8.290 nan 0.000 0.538 725 A N 0.000 122.811 122.820 -0.016 0.000 2.254 725 A HA 0.000 4.321 4.320 0.001 0.000 0.244 725 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 725 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 725 A HN 0.000 nan 8.150 nan 0.000 0.486