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 1fnw_1_C DATA FIRST_RESID 601 DATA SEQUENCE QQDPDPSQLH RSSLVKNLQN IYFLYEGDPV THENVKSVDQ LLSHDLIYNV DATA SEQUENCE SGPNYDKLKT ELKNQEMATL FKDKNVDIYG VEYYHLcYLC ENAERSAcIY DATA SEQUENCE GGVTNHEGNH LEIPKKIVVK VSIDGIQSLS FDIETNKKMV TAQELDYKVR DATA SEQUENCE KYTIDNKQLY TNGPSKYETG YIKFIPKNKE SFWFDFFPEP EFTQSKYLMI DATA SEQUENCE YKDNETLDNK TSQIEVYLTT K 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 601 Q C 0.000 176.109 176.000 0.182 0.000 1.003 601 Q CA 0.000 55.884 55.803 0.134 0.000 1.022 601 Q CB 0.000 28.803 28.738 0.108 0.000 1.108 602 Q N 1.990 121.906 119.800 0.193 0.000 2.306 602 Q HA 0.423 4.763 4.340 0.000 0.000 0.269 602 Q C -1.023 175.059 176.000 0.137 0.000 1.053 602 Q CA -0.466 55.420 55.803 0.139 0.000 0.879 602 Q CB 0.950 29.727 28.738 0.066 0.000 1.344 602 Q HN 0.624 nan 8.270 nan 0.000 0.464 603 D N 3.285 123.664 120.400 -0.035 0.000 2.583 603 D HA 0.085 4.725 4.640 0.000 0.000 0.232 603 D C -1.819 174.265 176.300 -0.360 0.000 1.128 603 D CA 0.026 53.856 54.000 -0.284 0.000 0.859 603 D CB 0.141 40.799 40.800 -0.238 0.000 1.169 603 D HN 0.319 nan 8.370 nan 0.000 0.481 604 P HA 0.030 nan 4.420 nan 0.000 0.274 604 P C -0.548 176.514 177.300 -0.395 0.000 1.264 604 P CA -0.200 62.486 63.100 -0.690 0.000 0.795 604 P CB 0.623 31.408 31.700 -1.526 0.000 1.064 605 D N -1.666 118.581 120.400 -0.256 0.000 2.481 605 D HA 0.319 4.959 4.640 0.000 0.000 0.244 605 D C -1.974 174.255 176.300 -0.118 0.000 1.057 605 D CA -2.500 51.415 54.000 -0.141 0.000 0.848 605 D CB 1.089 41.851 40.800 -0.064 0.000 1.388 605 D HN -0.011 nan 8.370 nan 0.000 0.475 606 P HA -0.079 nan 4.420 nan 0.000 0.231 606 P C 0.347 177.642 177.300 -0.008 0.000 1.154 606 P CA 0.879 63.959 63.100 -0.032 0.000 0.762 606 P CB 0.112 31.805 31.700 -0.011 0.000 0.790 607 S N -2.892 112.804 115.700 -0.007 0.000 2.540 607 S HA 0.120 4.590 4.470 0.000 0.000 0.218 607 S C 1.345 175.973 174.600 0.047 0.000 0.977 607 S CA -0.173 58.038 58.200 0.019 0.000 0.918 607 S CB -0.289 62.919 63.200 0.015 0.000 0.806 607 S HN 0.168 nan 8.310 nan 0.000 0.496 608 Q N 0.611 120.437 119.800 0.045 0.000 2.217 608 Q HA 0.424 4.764 4.340 0.000 0.000 0.217 608 Q C -0.558 175.550 176.000 0.180 0.000 0.844 608 Q CA -0.078 55.794 55.803 0.116 0.000 0.957 608 Q CB 0.574 29.375 28.738 0.106 0.000 1.127 608 Q HN 0.500 nan 8.270 nan 0.000 0.503 609 L N 1.688 122.983 121.223 0.119 0.000 2.276 609 L HA 0.309 4.649 4.340 0.000 0.000 0.286 609 L C 0.049 177.082 176.870 0.272 0.000 1.061 609 L CA -0.531 54.405 54.840 0.159 0.000 0.807 609 L CB 0.686 42.793 42.059 0.081 0.000 1.177 609 L HN 0.211 nan 8.230 nan 0.000 0.429 610 H N 3.538 122.703 119.070 0.157 0.000 2.815 610 H HA 0.174 4.730 4.556 0.000 0.000 0.350 610 H C -0.301 175.036 175.328 0.014 0.000 1.080 610 H CA -0.477 55.642 56.048 0.118 0.000 1.433 610 H CB 0.744 30.614 29.762 0.181 0.000 1.432 610 H HN 0.435 nan 8.280 nan 0.000 0.592 611 R N 1.561 122.098 120.500 0.062 0.000 2.255 611 R HA 0.068 4.408 4.340 0.000 0.000 0.326 611 R C 1.195 177.402 176.300 -0.155 0.000 0.986 611 R CA -0.224 55.807 56.100 -0.116 0.000 0.847 611 R CB 1.428 31.695 30.300 -0.056 0.000 1.111 611 R HN 0.754 nan 8.270 nan 0.000 0.452 612 S N 1.740 117.191 115.700 -0.415 0.000 2.372 612 S HA -0.284 4.186 4.470 0.000 0.000 0.227 612 S C 2.034 176.631 174.600 -0.005 0.000 1.044 612 S CA 1.857 59.959 58.200 -0.164 0.000 1.050 612 S CB -0.460 62.629 63.200 -0.184 0.000 0.901 612 S HN 0.730 nan 8.310 nan 0.000 0.447 613 S N 3.009 118.687 115.700 -0.038 0.000 2.380 613 S HA -0.153 4.317 4.470 0.000 0.000 0.229 613 S C 1.904 176.514 174.600 0.016 0.000 1.043 613 S CA 1.658 59.856 58.200 -0.003 0.000 1.038 613 S CB -1.138 62.051 63.200 -0.017 0.000 0.872 613 S HN 0.574 nan 8.310 nan 0.000 0.456 614 L N 1.279 122.510 121.223 0.014 0.000 2.056 614 L HA 0.070 4.410 4.340 0.000 0.000 0.207 614 L C 1.000 177.904 176.870 0.057 0.000 1.078 614 L CA 0.245 55.101 54.840 0.026 0.000 0.749 614 L CB -0.725 41.343 42.059 0.014 0.000 0.901 614 L HN 0.182 nan 8.230 nan 0.000 0.433 615 V N 1.858 121.828 119.914 0.093 0.000 2.681 615 V HA -0.175 3.945 4.120 0.000 0.000 0.306 615 V C 1.113 177.291 176.094 0.141 0.000 1.077 615 V CA 0.411 62.810 62.300 0.164 0.000 1.224 615 V CB 0.248 32.193 31.823 0.205 0.000 0.879 615 V HN 0.410 nan 8.190 nan 0.000 0.494 616 K N 5.202 125.685 120.400 0.138 0.000 2.916 616 K HA 0.118 4.438 4.320 0.000 0.000 0.183 616 K C 0.377 177.020 176.600 0.073 0.000 1.138 616 K CA -0.397 55.924 56.287 0.057 0.000 1.346 616 K CB -0.135 32.355 32.500 -0.018 0.000 1.866 616 K HN 0.495 nan 8.250 nan 0.000 0.503 617 N N 1.699 120.396 118.700 -0.005 0.000 2.411 617 N HA -0.053 4.687 4.740 0.000 0.000 0.282 617 N C 0.429 176.037 175.510 0.163 0.000 1.322 617 N CA 0.171 53.226 53.050 0.009 0.000 0.943 617 N CB 0.747 39.174 38.487 -0.101 0.000 1.266 617 N HN 0.391 nan 8.380 nan 0.000 0.486 618 L N 4.093 125.419 121.223 0.172 0.000 2.354 618 L HA -0.037 4.303 4.340 0.000 0.000 0.212 618 L C 2.372 179.326 176.870 0.140 0.000 1.091 618 L CA 0.983 55.935 54.840 0.188 0.000 0.828 618 L CB -0.269 41.862 42.059 0.120 0.000 0.973 618 L HN 0.449 nan 8.230 nan 0.000 0.461 619 Q N -0.425 119.467 119.800 0.155 0.000 2.197 619 Q HA -0.256 4.084 4.340 0.000 0.000 0.207 619 Q C 1.229 177.433 176.000 0.341 0.000 0.984 619 Q CA 1.867 57.831 55.803 0.268 0.000 0.869 619 Q CB -1.324 27.576 28.738 0.270 0.000 0.906 619 Q HN 0.535 nan 8.270 nan 0.000 0.426 620 N N 0.717 119.528 118.700 0.185 0.000 2.513 620 N HA -0.077 4.663 4.740 0.000 0.000 0.187 620 N C 1.582 177.234 175.510 0.236 0.000 1.056 620 N CA 1.020 54.160 53.050 0.149 0.000 0.907 620 N CB -0.037 38.527 38.487 0.128 0.000 0.954 620 N HN 0.328 nan 8.380 nan 0.000 0.445 621 I N -0.473 120.196 120.570 0.165 0.000 2.494 621 I HA -0.137 4.033 4.170 0.000 0.000 0.250 621 I C 2.075 178.329 176.117 0.228 0.000 1.112 621 I CA 0.311 61.610 61.300 -0.001 0.000 1.438 621 I CB -1.258 36.401 38.000 -0.569 0.000 1.111 621 I HN 0.019 nan 8.210 nan 0.000 0.431 622 Y N 2.529 122.902 120.300 0.122 0.000 1.979 622 Y HA -0.348 4.202 4.550 0.000 0.000 0.262 622 Y C 2.567 178.701 175.900 0.391 0.000 1.142 622 Y CA 1.854 60.137 58.100 0.305 0.000 1.096 622 Y CB -1.118 37.519 38.460 0.295 0.000 0.958 622 Y HN 0.027 nan 8.280 nan 0.000 0.484 623 F N 0.061 120.078 119.950 0.113 0.000 2.176 623 F HA -0.326 4.201 4.527 0.000 0.000 0.301 623 F C 2.337 178.136 175.800 -0.002 0.000 1.071 623 F CA 1.672 59.661 58.000 -0.017 0.000 1.289 623 F CB -1.194 37.859 39.000 0.088 0.000 1.028 623 F HN 0.139 nan 8.300 nan 0.000 0.494 624 L N -2.012 119.381 121.223 0.284 0.000 2.017 624 L HA -0.236 4.104 4.340 0.000 0.000 0.208 624 L C 1.975 178.852 176.870 0.012 0.000 1.073 624 L CA 1.459 56.367 54.840 0.114 0.000 0.745 624 L CB -0.819 41.337 42.059 0.161 0.000 0.894 624 L HN 0.105 nan 8.230 nan 0.000 0.432 625 Y N -1.064 119.360 120.300 0.208 0.000 2.482 625 Y HA -0.024 4.526 4.550 0.000 0.000 0.270 625 Y C 2.316 178.328 175.900 0.187 0.000 1.152 625 Y CA 0.182 58.471 58.100 0.314 0.000 1.292 625 Y CB 0.025 38.664 38.460 0.298 0.000 1.070 625 Y HN 0.141 nan 8.280 nan 0.000 0.528 626 E N 0.656 120.888 120.200 0.052 0.000 2.057 626 E HA 0.111 4.461 4.350 0.000 0.000 0.190 626 E C 1.466 178.035 176.600 -0.053 0.000 0.969 626 E CA 0.671 56.977 56.400 -0.157 0.000 0.812 626 E CB -0.447 28.843 29.700 -0.683 0.000 0.777 626 E HN 0.203 nan 8.360 nan 0.000 0.455 627 G N 1.019 109.778 108.800 -0.068 0.000 2.544 627 G HA2 0.056 4.017 3.960 0.000 0.000 0.242 627 G HA3 0.056 4.017 3.960 0.000 0.000 0.242 627 G C -0.405 174.513 174.900 0.030 0.000 1.247 627 G CA -0.364 44.727 45.100 -0.015 0.000 0.840 627 G HN 0.147 nan 8.290 nan 0.000 0.578 628 D N 1.677 122.099 120.400 0.035 0.000 2.548 628 D HA 0.023 4.663 4.640 0.000 0.000 0.231 628 D C -1.317 174.909 176.300 -0.122 0.000 1.142 628 D CA 0.139 54.152 54.000 0.022 0.000 0.866 628 D CB 1.083 41.898 40.800 0.024 0.000 1.190 628 D HN 0.197 nan 8.370 nan 0.000 0.469 629 P HA 0.130 nan 4.420 nan 0.000 0.297 629 P C -0.582 176.489 177.300 -0.382 0.000 1.303 629 P CA -0.490 62.247 63.100 -0.605 0.000 0.753 629 P CB 0.766 31.820 31.700 -1.076 0.000 1.281 630 V N 0.272 119.913 119.914 -0.455 0.000 2.370 630 V HA 0.390 4.510 4.120 0.000 0.000 0.283 630 V C 0.484 176.357 176.094 -0.368 0.000 1.023 630 V CA -0.241 61.894 62.300 -0.277 0.000 0.857 630 V CB 0.719 32.431 31.823 -0.185 0.000 0.985 630 V HN 0.774 nan 8.190 nan 0.000 0.443 631 T N 1.136 115.470 114.554 -0.366 0.000 2.841 631 T HA 0.715 5.065 4.350 0.000 0.000 0.283 631 T C -0.893 173.462 174.700 -0.575 0.000 1.000 631 T CA -0.688 61.259 62.100 -0.255 0.000 0.977 631 T CB 1.731 70.578 68.868 -0.035 0.000 0.979 631 T HN 0.642 nan 8.240 nan 0.000 0.446 632 H N 1.563 120.672 119.070 0.065 0.000 3.179 632 H HA 0.286 4.842 4.556 0.000 0.000 0.331 632 H C -0.998 174.373 175.328 0.071 0.000 1.013 632 H CA -0.578 55.505 56.048 0.058 0.000 1.430 632 H CB 1.701 31.474 29.762 0.019 0.000 1.895 632 H HN 0.677 nan 8.280 nan 0.000 0.468 633 E N 2.114 122.444 120.200 0.216 0.000 2.167 633 E HA 0.065 4.415 4.350 0.000 0.000 0.284 633 E C 0.154 176.870 176.600 0.194 0.000 1.016 633 E CA -0.471 56.065 56.400 0.228 0.000 0.817 633 E CB 1.212 31.050 29.700 0.229 0.000 1.080 633 E HN 0.635 nan 8.360 nan 0.000 0.397 634 N N 1.585 120.419 118.700 0.223 0.000 2.438 634 N HA -0.209 4.531 4.740 0.000 0.000 0.295 634 N C -1.252 174.276 175.510 0.029 0.000 1.416 634 N CA 0.884 53.917 53.050 -0.029 0.000 0.646 634 N CB -0.598 37.595 38.487 -0.491 0.000 0.955 634 N HN 0.326 nan 8.380 nan 0.000 0.502 635 V N -0.829 119.146 119.914 0.102 0.000 3.181 635 V HA 0.830 4.950 4.120 0.000 0.000 0.307 635 V C -0.418 175.823 176.094 0.245 0.000 1.310 635 V CA -0.910 61.484 62.300 0.156 0.000 1.067 635 V CB 2.048 33.994 31.823 0.205 0.000 1.081 635 V HN 0.625 nan 8.190 nan 0.000 0.453 636 K N 0.851 121.389 120.400 0.230 0.000 2.501 636 K HA 0.660 4.980 4.320 0.000 0.000 0.252 636 K C 0.027 176.559 176.600 -0.113 0.000 0.934 636 K CA 0.172 56.550 56.287 0.151 0.000 0.797 636 K CB 2.249 34.781 32.500 0.054 0.000 1.270 636 K HN 1.394 nan 8.250 nan 0.000 0.431 637 S N 1.393 116.812 115.700 -0.468 0.000 2.589 637 S HA 0.024 4.494 4.470 0.000 0.000 0.256 637 S C 0.958 175.333 174.600 -0.376 0.000 1.383 637 S CA 0.318 57.999 58.200 -0.865 0.000 0.983 637 S CB 0.701 63.511 63.200 -0.650 0.000 0.908 637 S HN 0.689 nan 8.310 nan 0.000 0.572 638 V N -2.925 116.797 119.914 -0.320 0.000 3.279 638 V HA 0.457 4.577 4.120 0.000 0.000 0.213 638 V C 0.318 176.333 176.094 -0.131 0.000 1.335 638 V CA 0.387 62.583 62.300 -0.173 0.000 1.317 638 V CB -0.638 31.105 31.823 -0.134 0.000 1.209 638 V HN 0.849 nan 8.190 nan 0.000 0.525 639 D N 0.301 120.620 120.400 -0.134 0.000 2.450 639 D HA 0.583 5.223 4.640 0.000 0.000 0.238 639 D C -1.268 174.965 176.300 -0.112 0.000 1.020 639 D CA -0.167 53.775 54.000 -0.096 0.000 1.010 639 D CB 2.470 43.225 40.800 -0.075 0.000 1.342 639 D HN 0.715 nan 8.370 nan 0.000 0.530 640 Q N 1.052 120.801 119.800 -0.086 0.000 2.284 640 Q HA 0.307 4.647 4.340 0.000 0.000 0.269 640 Q C -0.761 175.195 176.000 -0.073 0.000 1.026 640 Q CA -0.714 55.034 55.803 -0.091 0.000 0.831 640 Q CB 2.035 30.722 28.738 -0.085 0.000 1.322 640 Q HN 0.303 nan 8.270 nan 0.000 0.419 641 L N 2.943 124.115 121.223 -0.084 0.000 2.022 641 L HA 0.328 4.668 4.340 0.000 0.000 0.204 641 L C -0.240 176.591 176.870 -0.065 0.000 1.076 641 L CA 1.462 56.261 54.840 -0.069 0.000 0.749 641 L CB 0.174 42.191 42.059 -0.070 0.000 0.903 641 L HN 0.754 nan 8.230 nan 0.000 0.439 642 L N -0.618 120.540 121.223 -0.109 0.000 2.334 642 L HA 0.299 4.639 4.340 0.000 0.000 0.276 642 L C 1.482 178.335 176.870 -0.028 0.000 1.014 642 L CA -0.513 54.299 54.840 -0.046 0.000 0.815 642 L CB 1.665 43.716 42.059 -0.013 0.000 1.268 642 L HN -0.055 nan 8.230 nan 0.000 0.428 643 S N -0.047 115.698 115.700 0.075 0.000 2.504 643 S HA -0.172 4.299 4.470 0.000 0.000 0.257 643 S C 1.001 175.666 174.600 0.109 0.000 0.986 643 S CA 1.216 59.459 58.200 0.073 0.000 0.965 643 S CB -0.682 62.561 63.200 0.072 0.000 0.744 643 S HN 0.719 nan 8.310 nan 0.000 0.523 644 H N -0.002 119.046 119.070 -0.036 0.000 2.510 644 H HA 0.496 5.052 4.556 0.000 0.000 0.266 644 H C -0.879 174.411 175.328 -0.064 0.000 1.146 644 H CA -0.458 55.564 56.048 -0.044 0.000 0.993 644 H CB -0.498 29.235 29.762 -0.048 0.000 1.727 644 H HN 0.457 nan 8.280 nan 0.000 0.590 645 D N 0.138 120.347 120.400 -0.317 0.000 2.655 645 D HA 0.521 5.161 4.640 0.000 0.000 0.229 645 D C -1.019 175.188 176.300 -0.156 0.000 1.229 645 D CA -0.735 53.092 54.000 -0.289 0.000 0.807 645 D CB 1.803 42.356 40.800 -0.412 0.000 1.514 645 D HN 0.110 nan 8.370 nan 0.000 0.444 646 L N 0.157 121.324 121.223 -0.094 0.000 2.333 646 L HA 0.656 4.996 4.340 0.000 0.000 0.263 646 L C -0.578 176.250 176.870 -0.070 0.000 1.014 646 L CA -1.278 53.512 54.840 -0.084 0.000 0.820 646 L CB 1.971 44.008 42.059 -0.037 0.000 1.352 646 L HN 0.436 nan 8.230 nan 0.000 0.421 647 I N 0.371 120.824 120.570 -0.195 0.000 2.569 647 I HA 0.401 4.571 4.170 0.000 0.000 0.296 647 I C -1.464 174.450 176.117 -0.340 0.000 1.028 647 I CA -0.640 60.574 61.300 -0.143 0.000 1.082 647 I CB 2.061 39.991 38.000 -0.118 0.000 1.264 647 I HN 0.341 nan 8.210 nan 0.000 0.429 648 Y N 2.793 123.048 120.300 -0.076 0.000 2.350 648 Y HA 0.241 4.791 4.550 0.000 0.000 0.338 648 Y C 0.339 176.184 175.900 -0.092 0.000 0.961 648 Y CA -0.938 57.115 58.100 -0.079 0.000 1.100 648 Y CB 1.358 39.766 38.460 -0.088 0.000 1.179 648 Y HN 0.473 nan 8.280 nan 0.000 0.454 649 N N 3.026 121.737 118.700 0.017 0.000 3.254 649 N HA 0.174 4.914 4.740 0.000 0.000 0.308 649 N C -0.885 174.620 175.510 -0.008 0.000 1.281 649 N CA -0.185 52.865 53.050 -0.000 0.000 1.212 649 N CB -0.307 38.169 38.487 -0.017 0.000 1.478 649 N HN 0.425 nan 8.380 nan 0.000 0.548 650 V N -2.041 117.851 119.914 -0.037 0.000 3.234 650 V HA 0.711 4.831 4.120 0.000 0.000 0.317 650 V C 0.399 176.552 176.094 0.099 0.000 1.081 650 V CA -0.852 61.364 62.300 -0.141 0.000 1.037 650 V CB 1.457 32.832 31.823 -0.747 0.000 1.148 650 V HN 0.175 nan 8.190 nan 0.000 0.453 651 S N -0.383 115.396 115.700 0.132 0.000 2.542 651 S HA 0.939 5.409 4.470 0.000 0.000 0.293 651 S C 0.002 174.552 174.600 -0.083 0.000 1.089 651 S CA 0.061 58.309 58.200 0.080 0.000 0.961 651 S CB 1.603 64.806 63.200 0.006 0.000 1.062 651 S HN 1.517 nan 8.310 nan 0.000 0.483 652 G N 1.198 109.560 108.800 -0.729 0.000 2.687 652 G HA2 0.588 4.548 3.960 0.000 0.000 0.291 652 G HA3 0.588 4.548 3.960 0.000 0.000 0.291 652 G C -2.433 172.090 174.900 -0.628 0.000 1.420 652 G CA -1.051 43.482 45.100 -0.944 0.000 0.796 652 G HN 0.434 nan 8.290 nan 0.000 0.485 653 P HA -0.103 nan 4.420 nan 0.000 0.214 653 P C 0.359 177.523 177.300 -0.226 0.000 1.163 653 P CA 1.013 63.985 63.100 -0.214 0.000 0.889 653 P CB 0.254 31.888 31.700 -0.110 0.000 0.790 654 N N -0.508 118.047 118.700 -0.242 0.000 2.546 654 N HA 0.161 4.901 4.740 0.000 0.000 0.286 654 N C -0.553 174.868 175.510 -0.149 0.000 1.259 654 N CA -0.141 52.786 53.050 -0.206 0.000 0.939 654 N CB 0.097 38.445 38.487 -0.232 0.000 1.243 654 N HN 0.377 nan 8.380 nan 0.000 0.511 655 Y N -1.730 118.512 120.300 -0.097 0.000 2.527 655 Y HA 0.224 4.774 4.550 0.000 0.000 0.328 655 Y C -1.025 174.855 175.900 -0.032 0.000 1.216 655 Y CA -1.569 56.484 58.100 -0.078 0.000 1.152 655 Y CB 0.199 38.634 38.460 -0.042 0.000 1.342 655 Y HN -0.162 nan 8.280 nan 0.000 0.465 656 D N 0.003 120.536 120.400 0.222 0.000 2.500 656 D HA 0.261 4.901 4.640 0.000 0.000 0.217 656 D C -0.193 176.196 176.300 0.148 0.000 1.159 656 D CA 0.072 54.161 54.000 0.149 0.000 0.828 656 D CB 0.709 41.533 40.800 0.041 0.000 1.039 656 D HN 0.338 nan 8.370 nan 0.000 0.512 657 K N -0.005 120.485 120.400 0.150 0.000 2.439 657 K HA 0.708 5.028 4.320 0.000 0.000 0.260 657 K C -1.484 175.093 176.600 -0.038 0.000 1.032 657 K CA -0.927 55.387 56.287 0.044 0.000 0.882 657 K CB 2.501 35.005 32.500 0.006 0.000 1.420 657 K HN 0.071 nan 8.250 nan 0.000 0.455 658 L N 0.170 121.356 121.223 -0.062 0.000 2.611 658 L HA 0.421 4.761 4.340 0.000 0.000 0.260 658 L C -1.496 175.353 176.870 -0.035 0.000 0.924 658 L CA -0.299 54.468 54.840 -0.121 0.000 0.901 658 L CB 1.888 43.831 42.059 -0.194 0.000 1.369 658 L HN 0.601 nan 8.230 nan 0.000 0.415 659 K N 2.093 122.453 120.400 -0.067 0.000 2.259 659 K HA 0.799 5.119 4.320 0.000 0.000 0.249 659 K C -1.434 175.131 176.600 -0.060 0.000 0.942 659 K CA -0.447 55.811 56.287 -0.048 0.000 0.816 659 K CB 2.008 34.463 32.500 -0.075 0.000 1.155 659 K HN 0.670 nan 8.250 nan 0.000 0.428 660 T N 2.366 116.882 114.554 -0.063 0.000 2.965 660 T HA 0.209 4.559 4.350 0.000 0.000 0.306 660 T C -1.404 173.175 174.700 -0.203 0.000 0.991 660 T CA -0.629 61.406 62.100 -0.108 0.000 1.001 660 T CB 0.775 69.607 68.868 -0.060 0.000 0.984 660 T HN 0.602 nan 8.240 nan 0.000 0.446 661 E N 4.790 124.767 120.200 -0.371 0.000 2.223 661 E HA 0.360 4.710 4.350 0.000 0.000 0.282 661 E C -0.090 176.357 176.600 -0.254 0.000 1.046 661 E CA -0.279 55.873 56.400 -0.414 0.000 0.857 661 E CB 1.140 30.450 29.700 -0.649 0.000 1.055 661 E HN 0.562 nan 8.360 nan 0.000 0.409 662 L N 2.308 123.447 121.223 -0.140 0.000 2.376 662 L HA 0.286 4.626 4.340 0.000 0.000 0.267 662 L C 1.803 178.676 176.870 0.005 0.000 1.035 662 L CA -0.749 54.042 54.840 -0.082 0.000 0.800 662 L CB 0.579 42.564 42.059 -0.123 0.000 1.290 662 L HN 0.508 nan 8.230 nan 0.000 0.462 663 K N 0.481 120.877 120.400 -0.008 0.000 2.052 663 K HA -0.226 4.094 4.320 0.000 0.000 0.215 663 K C 0.185 176.800 176.600 0.025 0.000 1.053 663 K CA 2.368 58.660 56.287 0.009 0.000 0.934 663 K CB 0.097 32.595 32.500 -0.004 0.000 0.717 663 K HN 0.856 nan 8.250 nan 0.000 0.450 664 N N -3.443 115.283 118.700 0.043 0.000 3.364 664 N HA -0.051 4.689 4.740 0.000 0.000 0.294 664 N C 0.052 175.613 175.510 0.086 0.000 1.562 664 N CA -0.697 52.380 53.050 0.045 0.000 0.862 664 N CB 0.394 38.884 38.487 0.006 0.000 1.691 664 N HN -0.054 nan 8.380 nan 0.000 0.572 665 Q N -0.177 119.662 119.800 0.066 0.000 2.014 665 Q HA -0.247 4.093 4.340 0.000 0.000 0.207 665 Q C 0.607 176.646 176.000 0.066 0.000 0.993 665 Q CA 2.337 58.183 55.803 0.071 0.000 0.850 665 Q CB -0.226 28.537 28.738 0.042 0.000 0.916 665 Q HN 0.620 nan 8.270 nan 0.000 0.417 666 E N 0.742 120.975 120.200 0.056 0.000 2.045 666 E HA -0.275 4.075 4.350 0.000 0.000 0.212 666 E C 1.867 178.528 176.600 0.103 0.000 1.039 666 E CA 2.121 58.561 56.400 0.066 0.000 0.860 666 E CB -0.479 29.254 29.700 0.054 0.000 0.776 666 E HN 0.478 nan 8.360 nan 0.000 0.467 667 M N 0.102 119.769 119.600 0.111 0.000 2.073 667 M HA -0.281 4.199 4.480 0.000 0.000 0.258 667 M C 2.101 178.522 176.300 0.202 0.000 1.070 667 M CA 2.270 57.674 55.300 0.173 0.000 1.103 667 M CB -0.190 32.460 32.600 0.083 0.000 1.321 667 M HN 0.188 nan 8.290 nan 0.000 0.405 668 A N 0.534 123.413 122.820 0.099 0.000 1.842 668 A HA -0.272 4.048 4.320 0.000 0.000 0.217 668 A C 2.204 179.872 177.584 0.141 0.000 1.206 668 A CA 3.365 55.450 52.037 0.081 0.000 0.630 668 A CB -1.865 17.157 19.000 0.038 0.000 0.839 668 A HN 0.740 nan 8.150 nan 0.000 0.447 669 T N -1.408 113.208 114.554 0.103 0.000 2.802 669 T HA -0.204 4.146 4.350 0.000 0.000 0.269 669 T C 1.764 176.533 174.700 0.116 0.000 1.062 669 T CA 1.594 63.746 62.100 0.086 0.000 1.133 669 T CB -0.660 68.243 68.868 0.058 0.000 0.852 669 T HN 0.367 nan 8.240 nan 0.000 0.485 670 L N -0.830 120.503 121.223 0.183 0.000 2.005 670 L HA 0.084 4.424 4.340 0.000 0.000 0.207 670 L C 1.878 178.829 176.870 0.135 0.000 1.072 670 L CA 1.628 56.562 54.840 0.157 0.000 0.744 670 L CB -0.256 41.938 42.059 0.224 0.000 0.895 670 L HN 0.211 nan 8.230 nan 0.000 0.433 671 F N -0.083 119.896 119.950 0.048 0.000 2.797 671 F HA 0.042 4.569 4.527 0.000 0.000 0.302 671 F C 2.163 178.006 175.800 0.071 0.000 1.130 671 F CA 0.222 58.265 58.000 0.072 0.000 1.387 671 F CB -0.598 38.463 39.000 0.102 0.000 1.107 671 F HN 0.059 nan 8.300 nan 0.000 0.577 672 K N 0.618 121.133 120.400 0.192 0.000 2.009 672 K HA -0.177 4.143 4.320 0.000 0.000 0.210 672 K C 0.645 177.271 176.600 0.044 0.000 1.049 672 K CA 1.923 58.257 56.287 0.079 0.000 0.929 672 K CB -0.091 32.431 32.500 0.036 0.000 0.714 672 K HN 0.033 nan 8.250 nan 0.000 0.440 673 D N 0.646 121.068 120.400 0.038 0.000 2.336 673 D HA 0.067 4.707 4.640 0.000 0.000 0.228 673 D C -0.711 175.605 176.300 0.026 0.000 1.120 673 D CA 0.419 54.430 54.000 0.018 0.000 0.839 673 D CB 0.442 41.245 40.800 0.004 0.000 0.932 673 D HN 0.011 nan 8.370 nan 0.000 0.509 674 K N 0.625 121.059 120.400 0.057 0.000 2.270 674 K HA 0.316 4.636 4.320 0.000 0.000 0.255 674 K C -0.095 176.576 176.600 0.117 0.000 0.936 674 K CA -0.712 55.606 56.287 0.051 0.000 0.809 674 K CB 1.192 33.678 32.500 -0.024 0.000 1.131 674 K HN -0.186 nan 8.250 nan 0.000 0.427 675 N N 1.596 120.350 118.700 0.091 0.000 2.497 675 N HA 0.183 4.923 4.740 0.000 0.000 0.268 675 N C -0.435 175.177 175.510 0.170 0.000 1.171 675 N CA -0.072 53.043 53.050 0.109 0.000 0.948 675 N CB 0.881 39.389 38.487 0.035 0.000 1.069 675 N HN 0.405 nan 8.380 nan 0.000 0.460 676 V N -0.931 119.107 119.914 0.206 0.000 3.181 676 V HA 0.552 4.672 4.120 0.000 0.000 0.308 676 V C -1.009 175.193 176.094 0.181 0.000 1.214 676 V CA -1.084 61.349 62.300 0.221 0.000 1.053 676 V CB 2.728 34.702 31.823 0.251 0.000 1.069 676 V HN 0.346 nan 8.190 nan 0.000 0.441 677 D N 1.786 122.282 120.400 0.161 0.000 2.217 677 D HA 0.666 5.306 4.640 0.000 0.000 0.243 677 D C -0.724 175.604 176.300 0.047 0.000 1.054 677 D CA 0.089 54.159 54.000 0.117 0.000 0.838 677 D CB 2.415 43.253 40.800 0.063 0.000 1.162 677 D HN 0.602 nan 8.370 nan 0.000 0.472 678 I N 1.919 122.506 120.570 0.029 0.000 2.474 678 I HA 0.301 4.471 4.170 0.000 0.000 0.294 678 I C -1.215 174.944 176.117 0.070 0.000 1.005 678 I CA -0.966 60.324 61.300 -0.017 0.000 1.113 678 I CB 1.864 39.780 38.000 -0.140 0.000 1.289 678 I HN 0.259 nan 8.210 nan 0.000 0.436 679 Y N 4.763 125.005 120.300 -0.097 0.000 2.317 679 Y HA 0.680 5.230 4.550 0.000 0.000 0.329 679 Y C -0.419 175.405 175.900 -0.128 0.000 1.101 679 Y CA -0.490 57.548 58.100 -0.104 0.000 1.228 679 Y CB 1.613 40.028 38.460 -0.076 0.000 1.123 679 Y HN 0.590 nan 8.280 nan 0.000 0.457 680 G N 2.592 111.119 108.800 -0.455 0.000 2.698 680 G HA2 0.478 4.438 3.960 0.000 0.000 0.293 680 G HA3 0.478 4.438 3.960 0.000 0.000 0.293 680 G C -1.973 172.690 174.900 -0.395 0.000 1.437 680 G CA -0.852 44.040 45.100 -0.348 0.000 0.852 680 G HN 0.367 nan 8.290 nan 0.000 0.499 681 V N 2.289 122.027 119.914 -0.293 0.000 2.470 681 V HA 0.280 4.400 4.120 0.000 0.000 0.276 681 V C 0.259 176.281 176.094 -0.121 0.000 1.040 681 V CA -0.296 61.830 62.300 -0.290 0.000 1.008 681 V CB 0.814 32.508 31.823 -0.216 0.000 0.990 681 V HN 0.801 nan 8.190 nan 0.000 0.477 682 E N 6.653 126.751 120.200 -0.169 0.000 2.214 682 E HA 0.396 4.746 4.350 0.000 0.000 0.274 682 E C -1.127 175.348 176.600 -0.209 0.000 0.977 682 E CA -0.654 55.670 56.400 -0.126 0.000 0.827 682 E CB 1.893 31.493 29.700 -0.166 0.000 1.130 682 E HN 0.579 nan 8.360 nan 0.000 0.394 683 Y N 0.393 120.511 120.300 -0.302 0.000 2.630 683 Y HA 0.580 5.130 4.550 0.000 0.000 0.337 683 Y C -0.458 175.263 175.900 -0.298 0.000 1.051 683 Y CA -1.206 56.695 58.100 -0.332 0.000 1.121 683 Y CB 0.593 39.010 38.460 -0.073 0.000 1.299 683 Y HN 0.348 nan 8.280 nan 0.000 0.498 684 Y N -1.520 118.816 120.300 0.059 0.000 2.701 684 Y HA 0.169 4.719 4.550 0.000 0.000 0.275 684 Y C 0.522 176.424 175.900 0.003 0.000 1.133 684 Y CA -0.246 57.815 58.100 -0.064 0.000 1.241 684 Y CB -0.787 37.682 38.460 0.015 0.000 1.389 684 Y HN 0.803 nan 8.280 nan 0.000 0.486 685 H N 2.784 121.980 119.070 0.210 0.000 3.191 685 H HA 0.310 4.866 4.556 0.000 0.000 0.261 685 H C -0.136 175.323 175.328 0.217 0.000 1.013 685 H CA 0.380 56.521 56.048 0.155 0.000 1.457 685 H CB -0.712 29.122 29.762 0.120 0.000 1.535 685 H HN 0.293 nan 8.280 nan 0.000 0.518 686 L N 3.391 124.471 121.223 -0.239 0.000 3.266 686 L HA -0.223 4.117 4.340 0.000 0.000 0.514 686 L C -0.819 176.148 176.870 0.161 0.000 1.298 686 L CA 0.019 54.826 54.840 -0.055 0.000 0.913 686 L CB -2.014 40.105 42.059 0.099 0.000 1.885 686 L HN 0.652 nan 8.230 nan 0.000 0.735 687 c N 1.063 119.566 118.600 -0.161 0.000 2.396 687 c HA 0.798 5.368 4.570 0.000 0.000 0.321 687 c C -0.126 173.810 174.090 -0.258 0.000 1.233 687 c CA -0.361 55.895 56.329 -0.122 0.000 1.440 687 c CB 0.783 43.106 42.510 -0.313 0.000 2.110 687 c HN 0.302 nan 8.230 nan 0.000 0.473 688 Y N 4.775 125.044 120.300 -0.053 0.000 2.509 688 Y HA 0.751 5.301 4.550 0.000 0.000 0.341 688 Y C 0.391 176.256 175.900 -0.059 0.000 1.038 688 Y CA -0.853 57.219 58.100 -0.046 0.000 1.089 688 Y CB 1.159 39.602 38.460 -0.028 0.000 1.241 688 Y HN 0.580 nan 8.280 nan 0.000 0.468 689 L N -0.482 120.797 121.223 0.094 0.000 3.731 689 L HA 0.359 4.699 4.340 0.000 0.000 0.195 689 L C -0.550 176.332 176.870 0.020 0.000 1.236 689 L CA -0.230 54.627 54.840 0.028 0.000 0.985 689 L CB 0.729 42.780 42.059 -0.013 0.000 1.729 689 L HN 0.605 nan 8.230 nan 0.000 0.652 690 C N 1.079 120.381 119.300 0.004 0.000 2.391 690 C HA 0.220 4.680 4.460 0.000 0.000 0.339 690 C C 1.641 176.637 174.990 0.009 0.000 1.205 690 C CA -0.344 58.674 59.018 -0.000 0.000 1.937 690 C CB 1.017 28.749 27.740 -0.012 0.000 2.341 690 C HN 0.743 nan 8.230 nan 0.000 0.516 691 E N 2.247 122.453 120.200 0.011 0.000 2.219 691 E HA -0.196 4.154 4.350 0.000 0.000 0.198 691 E C 0.258 176.859 176.600 0.003 0.000 0.998 691 E CA 1.325 57.734 56.400 0.015 0.000 0.818 691 E CB -0.204 29.504 29.700 0.014 0.000 0.741 691 E HN 0.668 nan 8.360 nan 0.000 0.477 692 N N 0.989 119.687 118.700 -0.004 0.000 2.453 692 N HA 0.256 4.996 4.740 0.000 0.000 0.270 692 N C -0.935 174.565 175.510 -0.016 0.000 1.195 692 N CA 0.220 53.264 53.050 -0.010 0.000 0.902 692 N CB 1.418 39.899 38.487 -0.010 0.000 1.186 692 N HN 0.142 nan 8.380 nan 0.000 0.510 693 A N 0.859 123.667 122.820 -0.020 0.000 2.293 693 A HA 0.406 4.726 4.320 0.000 0.000 0.312 693 A C -0.051 177.508 177.584 -0.042 0.000 1.309 693 A CA -0.592 51.429 52.037 -0.027 0.000 0.839 693 A CB 1.092 20.078 19.000 -0.025 0.000 1.155 693 A HN 0.122 nan 8.150 nan 0.000 0.501 694 E N 1.469 121.645 120.200 -0.040 0.000 2.202 694 E HA 0.628 4.978 4.350 0.000 0.000 0.272 694 E C -0.692 175.878 176.600 -0.050 0.000 0.951 694 E CA -0.992 55.377 56.400 -0.051 0.000 0.813 694 E CB 1.346 31.020 29.700 -0.044 0.000 1.151 694 E HN 0.607 nan 8.360 nan 0.000 0.398 695 R N 0.333 120.793 120.500 -0.068 0.000 3.155 695 R HA -0.069 4.271 4.340 0.000 0.000 0.267 695 R C -0.834 175.442 176.300 -0.041 0.000 1.078 695 R CA -0.060 55.999 56.100 -0.069 0.000 0.712 695 R CB -2.240 28.034 30.300 -0.044 0.000 1.287 695 R HN 0.438 nan 8.270 nan 0.000 0.395 696 S N 0.123 115.780 115.700 -0.071 0.000 2.672 696 S HA 0.856 5.326 4.470 0.000 0.000 0.276 696 S C 0.157 174.730 174.600 -0.045 0.000 1.207 696 S CA -0.172 57.993 58.200 -0.059 0.000 1.002 696 S CB 1.993 65.138 63.200 -0.091 0.000 0.998 696 S HN 0.533 nan 8.310 nan 0.000 0.542 697 A N 0.566 123.347 122.820 -0.065 0.000 2.488 697 A HA 0.685 5.005 4.320 0.000 0.000 0.298 697 A C -0.809 176.663 177.584 -0.185 0.000 1.044 697 A CA -0.579 51.429 52.037 -0.047 0.000 0.693 697 A CB 0.696 19.585 19.000 -0.184 0.000 1.272 697 A HN 0.821 nan 8.150 nan 0.000 0.402 698 c N 1.011 119.436 118.600 -0.293 0.000 2.973 698 c HA 0.978 5.548 4.570 0.000 0.000 0.329 698 c C -0.441 173.623 174.090 -0.044 0.000 1.327 698 c CA -0.286 55.883 56.329 -0.266 0.000 1.632 698 c CB 1.300 43.505 42.510 -0.509 0.000 2.098 698 c HN 1.045 nan 8.230 nan 0.000 0.469 699 I N -1.719 118.949 120.570 0.162 0.000 2.890 699 I HA 0.499 4.670 4.170 0.000 0.000 0.301 699 I C -2.277 174.004 176.117 0.273 0.000 1.579 699 I CA -0.747 60.721 61.300 0.280 0.000 0.959 699 I CB 1.436 39.472 38.000 0.060 0.000 1.368 699 I HN 0.472 nan 8.210 nan 0.000 0.536 700 Y N 2.134 122.472 120.300 0.064 0.000 2.364 700 Y HA 0.734 5.284 4.550 0.000 0.000 0.340 700 Y C 1.031 176.933 175.900 0.003 0.000 0.975 700 Y CA 0.322 58.435 58.100 0.022 0.000 1.089 700 Y CB 1.512 39.963 38.460 -0.016 0.000 1.192 700 Y HN 1.121 nan 8.280 nan 0.000 0.454 701 G N 2.036 110.859 108.800 0.039 0.000 2.594 701 G HA2 0.006 3.966 3.960 0.000 0.000 0.297 701 G HA3 0.006 3.966 3.960 0.000 0.000 0.297 701 G C 0.965 175.832 174.900 -0.055 0.000 1.273 701 G CA 0.503 45.581 45.100 -0.037 0.000 0.974 701 G HN 1.941 nan 8.290 nan 0.000 0.552 702 G N -2.996 105.768 108.800 -0.061 0.000 2.160 702 G HA2 0.120 4.080 3.960 0.000 0.000 0.251 702 G HA3 0.120 4.080 3.960 0.000 0.000 0.251 702 G C 0.230 175.097 174.900 -0.056 0.000 1.008 702 G CA 1.032 46.102 45.100 -0.051 0.000 0.724 702 G HN 1.856 nan 8.290 nan 0.000 0.514 703 V N 1.027 120.879 119.914 -0.104 0.000 2.495 703 V HA 0.871 4.991 4.120 0.000 0.000 0.298 703 V C 0.388 176.508 176.094 0.043 0.000 1.031 703 V CA 0.168 62.410 62.300 -0.097 0.000 0.871 703 V CB 1.886 33.558 31.823 -0.252 0.000 0.988 703 V HN 0.957 nan 8.190 nan 0.000 0.432 704 T N 0.785 115.438 114.554 0.164 0.000 2.933 704 T HA 0.462 4.812 4.350 0.000 0.000 0.305 704 T C -0.388 174.452 174.700 0.234 0.000 1.092 704 T CA -0.928 61.322 62.100 0.249 0.000 1.008 704 T CB 1.451 70.387 68.868 0.113 0.000 1.102 704 T HN 0.442 nan 8.240 nan 0.000 0.469 705 N N 1.326 120.147 118.700 0.202 0.000 2.207 705 N HA -0.059 4.681 4.740 0.000 0.000 0.220 705 N C 0.688 176.275 175.510 0.130 0.000 1.303 705 N CA 0.014 53.133 53.050 0.115 0.000 0.875 705 N CB 0.363 38.862 38.487 0.021 0.000 1.094 705 N HN 0.799 nan 8.380 nan 0.000 0.435 706 H N 0.266 119.371 119.070 0.059 0.000 2.373 706 H HA 0.008 4.564 4.556 0.000 0.000 0.290 706 H C -0.157 175.216 175.328 0.074 0.000 0.989 706 H CA 0.332 56.421 56.048 0.068 0.000 1.250 706 H CB 0.420 30.230 29.762 0.080 0.000 1.477 706 H HN 0.654 nan 8.280 nan 0.000 0.551 707 E N 1.409 121.794 120.200 0.308 0.000 2.376 707 E HA 0.152 4.502 4.350 0.000 0.000 0.266 707 E C 0.552 177.203 176.600 0.085 0.000 1.009 707 E CA 0.443 56.971 56.400 0.214 0.000 0.902 707 E CB 0.266 30.060 29.700 0.156 0.000 0.972 707 E HN 0.578 nan 8.360 nan 0.000 0.439 708 G N 3.536 112.372 108.800 0.061 0.000 2.246 708 G HA2 -0.346 3.614 3.960 0.000 0.000 0.273 708 G HA3 -0.346 3.614 3.960 0.000 0.000 0.273 708 G C 0.313 175.225 174.900 0.020 0.000 1.055 708 G CA 0.677 45.797 45.100 0.033 0.000 0.851 708 G HN 0.715 nan 8.290 nan 0.000 0.500 709 N N -1.189 117.517 118.700 0.010 0.000 2.073 709 N HA 0.073 4.813 4.740 0.000 0.000 0.227 709 N C -0.283 175.228 175.510 0.002 0.000 1.367 709 N CA -0.087 52.962 53.050 -0.002 0.000 0.775 709 N CB 0.366 38.845 38.487 -0.014 0.000 1.234 709 N HN 0.622 nan 8.380 nan 0.000 0.512 710 H N 0.781 119.783 119.070 -0.113 0.000 2.708 710 H HA 0.365 4.921 4.556 0.000 0.000 0.320 710 H C -0.081 175.205 175.328 -0.070 0.000 0.991 710 H CA -0.700 55.275 56.048 -0.123 0.000 1.243 710 H CB 0.896 30.530 29.762 -0.213 0.000 1.446 710 H HN -0.003 nan 8.280 nan 0.000 0.502 711 L N 2.800 124.139 121.223 0.193 0.000 2.475 711 L HA 0.011 4.351 4.340 0.000 0.000 0.212 711 L C 1.364 178.236 176.870 0.003 0.000 1.204 711 L CA -0.102 54.780 54.840 0.069 0.000 0.843 711 L CB 0.489 42.580 42.059 0.053 0.000 1.360 711 L HN 0.746 nan 8.230 nan 0.000 0.527 712 E N 0.041 120.236 120.200 -0.008 0.000 2.067 712 E HA 0.176 4.526 4.350 0.000 0.000 0.194 712 E C -0.154 176.440 176.600 -0.010 0.000 0.950 712 E CA 0.489 56.872 56.400 -0.029 0.000 0.872 712 E CB 0.109 29.796 29.700 -0.022 0.000 0.877 712 E HN 0.235 nan 8.360 nan 0.000 0.470 713 I N 3.085 123.654 120.570 -0.003 0.000 2.304 713 I HA 0.183 4.353 4.170 0.000 0.000 0.291 713 I C -2.341 173.778 176.117 0.003 0.000 1.018 713 I CA -2.419 58.880 61.300 -0.001 0.000 1.260 713 I CB 0.717 38.713 38.000 -0.007 0.000 1.390 713 I HN -0.175 nan 8.210 nan 0.000 0.475 714 P HA -0.070 nan 4.420 nan 0.000 0.255 714 P C -0.475 176.815 177.300 -0.017 0.000 1.173 714 P CA -0.147 62.953 63.100 -0.001 0.000 0.780 714 P CB 0.144 31.843 31.700 -0.002 0.000 0.758 715 K N 4.676 125.063 120.400 -0.021 0.000 2.382 715 K HA 0.040 4.360 4.320 0.000 0.000 0.286 715 K C -0.073 176.499 176.600 -0.048 0.000 1.062 715 K CA 0.326 56.594 56.287 -0.031 0.000 1.000 715 K CB -0.083 32.399 32.500 -0.029 0.000 0.954 715 K HN 0.238 nan 8.250 nan 0.000 0.470 716 K N 4.790 125.158 120.400 -0.053 0.000 2.298 716 K HA 0.296 4.616 4.320 0.000 0.000 0.280 716 K C -0.117 176.426 176.600 -0.094 0.000 1.032 716 K CA -0.271 55.972 56.287 -0.074 0.000 0.958 716 K CB 0.807 33.266 32.500 -0.069 0.000 0.978 716 K HN 0.530 nan 8.250 nan 0.000 0.472 717 I N 2.096 122.588 120.570 -0.130 0.000 2.569 717 I HA 0.223 4.393 4.170 0.000 0.000 0.296 717 I C -0.446 175.528 176.117 -0.240 0.000 1.028 717 I CA -1.335 59.868 61.300 -0.161 0.000 1.082 717 I CB 2.143 40.049 38.000 -0.156 0.000 1.264 717 I HN 0.190 nan 8.210 nan 0.000 0.429 718 V N 6.310 126.082 119.914 -0.236 0.000 2.439 718 V HA 0.326 4.446 4.120 0.000 0.000 0.282 718 V C -0.015 175.859 176.094 -0.368 0.000 1.039 718 V CA -0.588 61.536 62.300 -0.295 0.000 0.913 718 V CB 1.665 33.372 31.823 -0.193 0.000 0.983 718 V HN 0.389 nan 8.190 nan 0.000 0.460 719 V N 5.422 124.996 119.914 -0.566 0.000 2.384 719 V HA 0.371 4.491 4.120 0.000 0.000 0.287 719 V C 0.080 175.973 176.094 -0.335 0.000 1.020 719 V CA -1.007 60.975 62.300 -0.530 0.000 0.850 719 V CB 1.612 32.945 31.823 -0.818 0.000 0.987 719 V HN 0.808 nan 8.190 nan 0.000 0.436 720 K N 3.985 124.254 120.400 -0.217 0.000 2.273 720 K HA 0.461 4.781 4.320 0.000 0.000 0.287 720 K C -0.703 175.798 176.600 -0.166 0.000 1.089 720 K CA -0.359 55.833 56.287 -0.158 0.000 0.909 720 K CB 1.409 33.810 32.500 -0.164 0.000 1.123 720 K HN 0.458 nan 8.250 nan 0.000 0.473 721 V N 2.706 122.580 119.914 -0.067 0.000 2.461 721 V HA 0.099 4.219 4.120 0.000 0.000 0.275 721 V C -0.018 175.985 176.094 -0.152 0.000 1.047 721 V CA -0.319 61.943 62.300 -0.064 0.000 0.955 721 V CB 1.350 33.224 31.823 0.084 0.000 0.988 721 V HN 0.677 nan 8.190 nan 0.000 0.471 722 S N 6.134 121.674 115.700 -0.267 0.000 2.667 722 S HA 0.564 5.034 4.470 0.000 0.000 0.304 722 S C -0.355 174.176 174.600 -0.114 0.000 1.135 722 S CA -0.352 57.692 58.200 -0.259 0.000 1.125 722 S CB 0.663 63.543 63.200 -0.533 0.000 0.996 722 S HN 0.545 nan 8.310 nan 0.000 0.474 723 I N 2.997 123.556 120.570 -0.019 0.000 2.291 723 I HA 0.221 4.391 4.170 0.000 0.000 0.290 723 I C -0.463 175.679 176.117 0.041 0.000 1.050 723 I CA -0.248 61.090 61.300 0.063 0.000 1.245 723 I CB 0.374 38.440 38.000 0.110 0.000 1.405 723 I HN 0.523 nan 8.210 nan 0.000 0.478 724 D N 5.669 126.102 120.400 0.054 0.000 2.739 724 D HA -0.162 4.478 4.640 0.000 0.000 0.240 724 D C 1.033 177.351 176.300 0.030 0.000 1.114 724 D CA 1.464 55.490 54.000 0.044 0.000 0.695 724 D CB -1.020 39.797 40.800 0.029 0.000 1.078 724 D HN 1.053 nan 8.370 nan 0.000 0.434 725 G N -0.423 108.397 108.800 0.033 0.000 2.708 725 G HA2 -0.361 3.599 3.960 0.000 0.000 0.229 725 G HA3 -0.361 3.599 3.960 0.000 0.000 0.229 725 G C 0.587 175.479 174.900 -0.013 0.000 1.236 725 G CA 0.228 45.344 45.100 0.026 0.000 0.749 725 G HN 0.930 nan 8.290 nan 0.000 0.515 726 I N -0.187 120.374 120.570 -0.015 0.000 2.452 726 I HA 0.509 4.679 4.170 0.000 0.000 0.287 726 I C 0.658 176.746 176.117 -0.048 0.000 1.079 726 I CA -0.279 61.006 61.300 -0.025 0.000 1.387 726 I CB 1.182 39.175 38.000 -0.011 0.000 1.404 726 I HN 0.232 nan 8.210 nan 0.000 0.522 727 Q N 4.785 124.547 119.800 -0.063 0.000 3.107 727 Q HA 0.066 4.406 4.340 0.000 0.000 0.268 727 Q C 0.778 176.751 176.000 -0.044 0.000 1.382 727 Q CA -0.157 55.597 55.803 -0.082 0.000 0.927 727 Q CB 0.289 28.974 28.738 -0.088 0.000 1.755 727 Q HN 0.984 nan 8.270 nan 0.000 0.545 728 S N 1.448 117.132 115.700 -0.026 0.000 2.378 728 S HA -0.178 4.292 4.470 0.000 0.000 0.229 728 S C 0.610 175.216 174.600 0.010 0.000 1.052 728 S CA 1.769 59.968 58.200 -0.001 0.000 1.084 728 S CB -0.223 62.987 63.200 0.016 0.000 0.950 728 S HN 0.641 nan 8.310 nan 0.000 0.440 729 L N -3.686 117.550 121.223 0.022 0.000 2.503 729 L HA 0.882 5.222 4.340 0.000 0.000 0.248 729 L C -0.903 176.012 176.870 0.074 0.000 1.126 729 L CA -0.816 54.054 54.840 0.051 0.000 0.929 729 L CB 1.497 43.602 42.059 0.077 0.000 1.544 729 L HN -0.164 nan 8.230 nan 0.000 0.404 730 S N -0.401 115.368 115.700 0.115 0.000 2.550 730 S HA 0.907 5.378 4.470 0.000 0.000 0.270 730 S C -1.368 173.362 174.600 0.216 0.000 1.145 730 S CA -0.404 57.866 58.200 0.117 0.000 0.852 730 S CB 1.758 64.954 63.200 -0.007 0.000 1.119 730 S HN 0.956 nan 8.310 nan 0.000 0.465 731 F N -0.690 119.200 119.950 -0.101 0.000 2.715 731 F HA 0.867 5.394 4.527 0.000 0.000 0.318 731 F C -1.426 174.239 175.800 -0.224 0.000 1.141 731 F CA -1.110 56.776 58.000 -0.190 0.000 0.950 731 F CB 0.369 39.153 39.000 -0.361 0.000 1.374 731 F HN 0.335 nan 8.300 nan 0.000 0.477 732 D N 1.109 121.395 120.400 -0.191 0.000 2.384 732 D HA 0.777 5.417 4.640 0.000 0.000 0.250 732 D C -0.536 175.630 176.300 -0.223 0.000 1.029 732 D CA -0.100 53.747 54.000 -0.255 0.000 0.990 732 D CB 2.180 42.898 40.800 -0.136 0.000 1.175 732 D HN 0.847 nan 8.370 nan 0.000 0.532 733 I N -3.394 117.057 120.570 -0.199 0.000 2.787 733 I HA 0.482 4.652 4.170 0.000 0.000 0.294 733 I C -0.926 175.131 176.117 -0.101 0.000 1.365 733 I CA -0.916 60.309 61.300 -0.125 0.000 1.029 733 I CB 2.351 40.274 38.000 -0.129 0.000 1.313 733 I HN 0.114 nan 8.210 nan 0.000 0.431 734 E N 1.631 121.791 120.200 -0.068 0.000 2.390 734 E HA 0.804 5.154 4.350 0.000 0.000 0.249 734 E C -0.706 175.848 176.600 -0.076 0.000 0.981 734 E CA -0.839 55.524 56.400 -0.063 0.000 0.860 734 E CB 2.287 31.962 29.700 -0.042 0.000 1.278 734 E HN 0.746 nan 8.360 nan 0.000 0.416 735 T N -1.454 113.055 114.554 -0.076 0.000 2.658 735 T HA 0.216 4.566 4.350 0.000 0.000 0.306 735 T C -1.059 173.594 174.700 -0.077 0.000 1.544 735 T CA -0.499 61.534 62.100 -0.110 0.000 0.991 735 T CB 0.642 69.444 68.868 -0.110 0.000 1.774 735 T HN 0.518 nan 8.240 nan 0.000 0.479 736 N N -0.524 118.110 118.700 -0.110 0.000 2.324 736 N HA 0.178 4.918 4.740 0.000 0.000 0.235 736 N C -0.442 175.032 175.510 -0.061 0.000 1.162 736 N CA -0.121 52.898 53.050 -0.051 0.000 0.834 736 N CB 0.500 38.886 38.487 -0.170 0.000 1.354 736 N HN 0.473 nan 8.380 nan 0.000 0.471 737 K N 1.824 122.137 120.400 -0.144 0.000 2.382 737 K HA 0.189 4.509 4.320 0.000 0.000 0.275 737 K C 0.826 177.402 176.600 -0.040 0.000 1.009 737 K CA 0.119 56.343 56.287 -0.107 0.000 0.970 737 K CB 1.538 33.965 32.500 -0.122 0.000 0.934 737 K HN 0.027 nan 8.250 nan 0.000 0.479 738 K N 1.174 121.564 120.400 -0.017 0.000 2.116 738 K HA 0.038 4.358 4.320 0.000 0.000 0.203 738 K C 0.389 176.994 176.600 0.007 0.000 1.052 738 K CA 0.906 57.193 56.287 -0.000 0.000 0.952 738 K CB 0.204 32.708 32.500 0.007 0.000 0.729 738 K HN 0.440 nan 8.250 nan 0.000 0.446 739 M N 2.016 121.622 119.600 0.011 0.000 2.078 739 M HA 0.187 4.667 4.480 0.000 0.000 0.320 739 M C -0.567 175.750 176.300 0.028 0.000 0.969 739 M CA -0.801 54.518 55.300 0.032 0.000 0.929 739 M CB 1.358 33.985 32.600 0.044 0.000 1.504 739 M HN -0.175 nan 8.290 nan 0.000 0.419 740 V N 1.371 121.308 119.914 0.039 0.000 2.713 740 V HA 0.753 4.873 4.120 0.000 0.000 0.307 740 V C 0.533 176.665 176.094 0.064 0.000 1.052 740 V CA -0.722 61.598 62.300 0.032 0.000 0.967 740 V CB 1.223 33.062 31.823 0.027 0.000 1.019 740 V HN 0.912 nan 8.190 nan 0.000 0.459 741 T N 1.573 116.155 114.554 0.046 0.000 2.817 741 T HA 0.441 4.791 4.350 0.000 0.000 0.295 741 T C 1.354 176.095 174.700 0.069 0.000 0.958 741 T CA 0.192 62.317 62.100 0.043 0.000 1.157 741 T CB 0.937 69.825 68.868 0.033 0.000 0.898 741 T HN 1.604 nan 8.240 nan 0.000 0.536 742 A N 2.937 125.791 122.820 0.057 0.000 1.927 742 A HA -0.222 4.098 4.320 0.000 0.000 0.220 742 A C 2.332 179.974 177.584 0.097 0.000 1.185 742 A CA 2.201 54.274 52.037 0.061 0.000 0.639 742 A CB -1.135 17.803 19.000 -0.103 0.000 0.820 742 A HN 0.999 nan 8.150 nan 0.000 0.451 743 Q N -0.621 119.125 119.800 -0.091 0.000 1.906 743 Q HA -0.328 4.012 4.340 0.000 0.000 0.221 743 Q C 1.989 178.005 176.000 0.027 0.000 1.021 743 Q CA 2.543 58.124 55.803 -0.370 0.000 0.880 743 Q CB -0.362 28.008 28.738 -0.614 0.000 0.966 743 Q HN 0.765 nan 8.270 nan 0.000 0.418 744 E N -0.347 119.953 120.200 0.167 0.000 2.340 744 E HA -0.337 4.013 4.350 0.000 0.000 0.246 744 E C 1.904 178.721 176.600 0.362 0.000 1.077 744 E CA 2.606 59.243 56.400 0.394 0.000 1.060 744 E CB -0.619 29.120 29.700 0.065 0.000 0.935 744 E HN 0.457 nan 8.360 nan 0.000 0.495 745 L N 0.431 121.813 121.223 0.265 0.000 1.952 745 L HA -0.310 4.030 4.340 0.000 0.000 0.231 745 L C 2.650 179.746 176.870 0.376 0.000 1.088 745 L CA 1.841 56.849 54.840 0.280 0.000 0.802 745 L CB -1.212 41.067 42.059 0.365 0.000 0.903 745 L HN 0.411 nan 8.230 nan 0.000 0.439 746 D N -0.898 119.847 120.400 0.575 0.000 2.347 746 D HA -0.334 4.306 4.640 0.000 0.000 0.189 746 D C 1.888 178.515 176.300 0.544 0.000 1.020 746 D CA 2.257 56.652 54.000 0.659 0.000 0.875 746 D CB -0.337 40.938 40.800 0.793 0.000 0.928 746 D HN 0.412 nan 8.370 nan 0.000 0.454 747 Y N 1.278 121.809 120.300 0.384 0.000 2.044 747 Y HA -0.196 4.354 4.550 0.000 0.000 0.264 747 Y C 2.455 178.540 175.900 0.308 0.000 1.111 747 Y CA 2.481 60.797 58.100 0.359 0.000 1.088 747 Y CB -0.814 37.776 38.460 0.216 0.000 0.981 747 Y HN -0.063 nan 8.280 nan 0.000 0.478 748 K N -0.469 119.925 120.400 -0.009 0.000 2.148 748 K HA -0.271 4.049 4.320 0.000 0.000 0.213 748 K C 1.994 178.585 176.600 -0.015 0.000 1.050 748 K CA 2.327 58.543 56.287 -0.119 0.000 0.932 748 K CB -0.788 31.754 32.500 0.070 0.000 0.717 748 K HN 0.300 nan 8.250 nan 0.000 0.462 749 V N 1.076 121.063 119.914 0.123 0.000 2.261 749 V HA -0.254 3.866 4.120 0.000 0.000 0.246 749 V C 2.314 178.491 176.094 0.138 0.000 1.047 749 V CA 1.748 64.200 62.300 0.253 0.000 1.015 749 V CB -0.462 31.508 31.823 0.245 0.000 0.642 749 V HN 0.309 nan 8.190 nan 0.000 0.446 750 R N 0.079 120.579 120.500 0.000 0.000 2.073 750 R HA -0.193 4.147 4.340 0.000 0.000 0.234 750 R C 2.388 178.549 176.300 -0.232 0.000 1.134 750 R CA 1.584 57.524 56.100 -0.268 0.000 0.952 750 R CB -0.474 29.581 30.300 -0.409 0.000 0.850 750 R HN 0.322 nan 8.270 nan 0.000 0.433 751 K N 0.777 121.047 120.400 -0.218 0.000 2.052 751 K HA -0.267 4.053 4.320 0.000 0.000 0.215 751 K C 1.839 178.352 176.600 -0.146 0.000 1.053 751 K CA 1.825 57.966 56.287 -0.243 0.000 0.934 751 K CB -0.878 31.307 32.500 -0.525 0.000 0.717 751 K HN 0.153 nan 8.250 nan 0.000 0.450 752 Y N 1.491 121.644 120.300 -0.245 0.000 2.009 752 Y HA -0.317 4.233 4.550 0.000 0.000 0.260 752 Y C 2.444 178.140 175.900 -0.341 0.000 1.118 752 Y CA 3.523 61.453 58.100 -0.284 0.000 1.087 752 Y CB -1.327 36.907 38.460 -0.377 0.000 0.970 752 Y HN 0.419 nan 8.280 nan 0.000 0.481 753 T N -0.866 113.471 114.554 -0.361 0.000 2.755 753 T HA -0.318 4.032 4.350 0.000 0.000 0.266 753 T C 1.925 176.394 174.700 -0.385 0.000 1.041 753 T CA 2.257 64.094 62.100 -0.438 0.000 1.147 753 T CB -1.194 67.475 68.868 -0.332 0.000 0.847 753 T HN 0.510 nan 8.240 nan 0.000 0.478 754 I N 1.347 121.716 120.570 -0.335 0.000 2.233 754 I HA -0.082 4.088 4.170 0.000 0.000 0.243 754 I C 2.386 178.419 176.117 -0.140 0.000 1.093 754 I CA 1.551 62.719 61.300 -0.219 0.000 1.380 754 I CB -0.342 37.553 38.000 -0.174 0.000 1.067 754 I HN 0.216 nan 8.210 nan 0.000 0.413 755 D N 0.453 120.736 120.400 -0.194 0.000 2.347 755 D HA -0.050 4.590 4.640 0.000 0.000 0.215 755 D C 1.488 177.642 176.300 -0.243 0.000 0.976 755 D CA 0.725 54.627 54.000 -0.163 0.000 0.884 755 D CB 0.066 40.781 40.800 -0.142 0.000 0.915 755 D HN 0.437 nan 8.370 nan 0.000 0.526 756 N N -0.104 118.354 118.700 -0.403 0.000 2.606 756 N HA 0.004 4.744 4.740 0.000 0.000 0.208 756 N C 1.004 176.346 175.510 -0.280 0.000 1.046 756 N CA 0.191 52.982 53.050 -0.432 0.000 0.891 756 N CB 0.621 38.602 38.487 -0.843 0.000 1.344 756 N HN -0.095 nan 8.380 nan 0.000 0.437 757 K N 1.781 122.018 120.400 -0.273 0.000 2.576 757 K HA 0.175 4.495 4.320 0.000 0.000 0.209 757 K C -0.443 176.177 176.600 0.033 0.000 1.049 757 K CA -0.168 56.065 56.287 -0.091 0.000 1.140 757 K CB 0.464 32.914 32.500 -0.084 0.000 0.871 757 K HN 0.050 nan 8.250 nan 0.000 0.479 758 Q N 0.100 119.890 119.800 -0.017 0.000 2.406 758 Q HA -0.222 4.118 4.340 0.000 0.000 0.339 758 Q C 0.878 176.952 176.000 0.124 0.000 1.337 758 Q CA 0.252 56.090 55.803 0.058 0.000 0.985 758 Q CB -2.005 26.783 28.738 0.083 0.000 1.216 758 Q HN 0.292 nan 8.270 nan 0.000 0.415 759 L N -0.471 120.717 121.223 -0.058 0.000 1.924 759 L HA -0.116 4.224 4.340 0.000 0.000 0.222 759 L C 0.587 177.517 176.870 0.099 0.000 1.081 759 L CA 1.949 56.675 54.840 -0.191 0.000 0.780 759 L CB -0.170 41.500 42.059 -0.648 0.000 0.891 759 L HN 0.483 nan 8.230 nan 0.000 0.434 760 Y N -1.068 119.250 120.300 0.030 0.000 2.432 760 Y HA 0.501 5.051 4.550 0.000 0.000 0.322 760 Y C 0.452 176.421 175.900 0.115 0.000 1.246 760 Y CA -0.745 57.420 58.100 0.109 0.000 1.268 760 Y CB 1.301 39.867 38.460 0.177 0.000 1.276 760 Y HN 0.286 nan 8.280 nan 0.000 0.499 761 T N -1.990 112.565 114.554 0.001 0.000 2.816 761 T HA 0.163 4.513 4.350 0.000 0.000 0.299 761 T C -0.891 173.193 174.700 -1.026 0.000 1.230 761 T CA -1.234 60.520 62.100 -0.578 0.000 1.007 761 T CB 1.481 70.229 68.868 -0.201 0.000 1.289 761 T HN 0.572 nan 8.240 nan 0.000 0.508 762 N N 0.926 118.950 118.700 -1.126 0.000 2.819 762 N HA 0.446 5.186 4.740 0.000 0.000 0.284 762 N C 0.467 175.866 175.510 -0.184 0.000 1.196 762 N CA 1.202 53.952 53.050 -0.500 0.000 1.114 762 N CB -0.813 37.566 38.487 -0.181 0.000 1.437 762 N HN 1.211 nan 8.380 nan 0.000 0.518 763 G N 2.332 111.062 108.800 -0.118 0.000 2.320 763 G HA2 -0.050 3.910 3.960 0.000 0.000 0.274 763 G HA3 -0.050 3.910 3.960 0.000 0.000 0.274 763 G C -3.178 171.725 174.900 0.005 0.000 1.324 763 G CA -0.998 44.085 45.100 -0.028 0.000 0.957 763 G HN 0.289 nan 8.290 nan 0.000 0.481 764 P HA 0.367 nan 4.420 nan 0.000 0.266 764 P C -0.040 177.319 177.300 0.099 0.000 1.193 764 P CA 0.359 63.500 63.100 0.068 0.000 0.770 764 P CB 1.119 32.846 31.700 0.045 0.000 0.836 765 S N 1.625 117.437 115.700 0.186 0.000 2.616 765 S HA 0.188 4.658 4.470 0.000 0.000 0.277 765 S C 1.220 175.948 174.600 0.212 0.000 1.234 765 S CA -0.611 57.759 58.200 0.284 0.000 1.028 765 S CB 0.547 64.073 63.200 0.544 0.000 0.988 765 S HN 0.399 nan 8.310 nan 0.000 0.522 766 K N 1.687 122.221 120.400 0.225 0.000 2.148 766 K HA -0.022 4.298 4.320 0.000 0.000 0.204 766 K C -0.422 176.070 176.600 -0.180 0.000 1.050 766 K CA 1.067 57.344 56.287 -0.016 0.000 0.942 766 K CB -0.062 32.383 32.500 -0.092 0.000 0.724 766 K HN 0.656 nan 8.250 nan 0.000 0.446 767 Y N -0.259 120.128 120.300 0.146 0.000 2.458 767 Y HA 0.172 4.722 4.550 0.000 0.000 0.322 767 Y C 1.256 177.158 175.900 0.004 0.000 1.259 767 Y CA -0.801 57.376 58.100 0.128 0.000 1.302 767 Y CB 1.127 39.739 38.460 0.252 0.000 1.314 767 Y HN -0.081 nan 8.280 nan 0.000 0.509 768 E N -0.026 120.192 120.200 0.030 0.000 2.357 768 E HA 0.085 4.436 4.350 0.000 0.000 0.202 768 E C -0.405 175.938 176.600 -0.428 0.000 0.855 768 E CA 0.646 56.919 56.400 -0.211 0.000 1.048 768 E CB 0.481 30.123 29.700 -0.096 0.000 1.037 768 E HN 0.613 nan 8.360 nan 0.000 0.499 769 T N -1.332 113.151 114.554 -0.118 0.000 2.879 769 T HA 0.804 5.154 4.350 0.000 0.000 0.290 769 T C -0.110 174.749 174.700 0.264 0.000 0.993 769 T CA -0.401 61.702 62.100 0.006 0.000 0.975 769 T CB 1.515 70.422 68.868 0.066 0.000 0.981 769 T HN 0.165 nan 8.240 nan 0.000 0.439 770 G N 2.567 111.669 108.800 0.504 0.000 2.746 770 G HA2 0.657 4.617 3.960 0.000 0.000 0.297 770 G HA3 0.657 4.617 3.960 0.000 0.000 0.297 770 G C -1.736 173.191 174.900 0.044 0.000 1.426 770 G CA -1.015 44.309 45.100 0.373 0.000 0.989 770 G HN 1.161 nan 8.290 nan 0.000 0.520 771 Y N 0.302 120.290 120.300 -0.520 0.000 2.552 771 Y HA 0.753 5.303 4.550 0.000 0.000 0.337 771 Y C -1.272 174.207 175.900 -0.702 0.000 1.094 771 Y CA -1.756 55.885 58.100 -0.765 0.000 1.028 771 Y CB 1.488 39.840 38.460 -0.179 0.000 1.321 771 Y HN 0.643 nan 8.280 nan 0.000 0.456 772 I N 3.921 124.269 120.570 -0.372 0.000 2.353 772 I HA 0.448 4.618 4.170 0.000 0.000 0.293 772 I C -0.898 175.448 176.117 0.382 0.000 0.992 772 I CA -0.735 60.617 61.300 0.087 0.000 1.268 772 I CB 0.989 39.278 38.000 0.482 0.000 1.387 772 I HN 0.846 nan 8.210 nan 0.000 0.478 773 K N 6.967 127.523 120.400 0.261 0.000 2.292 773 K HA 0.454 4.774 4.320 0.000 0.000 0.257 773 K C -1.780 174.875 176.600 0.091 0.000 0.940 773 K CA -0.528 55.950 56.287 0.318 0.000 0.811 773 K CB 1.176 33.838 32.500 0.271 0.000 1.120 773 K HN 0.384 nan 8.250 nan 0.000 0.428 774 F N 4.088 123.972 119.950 -0.110 0.000 2.458 774 F HA 0.507 5.034 4.527 0.000 0.000 0.330 774 F C 0.167 175.747 175.800 -0.366 0.000 1.082 774 F CA -0.863 56.978 58.000 -0.265 0.000 0.995 774 F CB 1.331 40.080 39.000 -0.420 0.000 1.170 774 F HN 0.261 nan 8.300 nan 0.000 0.478 775 I N 4.174 124.672 120.570 -0.121 0.000 2.542 775 I HA 0.264 4.434 4.170 0.000 0.000 0.278 775 I C -2.719 173.339 176.117 -0.099 0.000 1.069 775 I CA -1.903 59.321 61.300 -0.126 0.000 1.100 775 I CB 1.770 39.725 38.000 -0.075 0.000 1.204 775 I HN 0.255 nan 8.210 nan 0.000 0.470 776 P HA 0.081 nan 4.420 nan 0.000 0.275 776 P C 0.585 177.863 177.300 -0.037 0.000 1.227 776 P CA -0.530 62.536 63.100 -0.057 0.000 0.781 776 P CB 0.909 32.577 31.700 -0.053 0.000 0.906 777 K N 3.254 123.641 120.400 -0.021 0.000 2.360 777 K HA -0.164 4.156 4.320 0.000 0.000 0.201 777 K C 0.379 176.974 176.600 -0.009 0.000 1.046 777 K CA 2.151 58.429 56.287 -0.016 0.000 0.940 777 K CB -0.341 32.153 32.500 -0.011 0.000 0.748 777 K HN 0.624 nan 8.250 nan 0.000 0.465 778 N N -1.642 117.055 118.700 -0.004 0.000 2.008 778 N HA 0.040 4.780 4.740 0.000 0.000 0.228 778 N C 0.148 175.662 175.510 0.007 0.000 1.375 778 N CA -0.520 52.531 53.050 0.002 0.000 0.856 778 N CB 0.260 38.752 38.487 0.008 0.000 1.096 778 N HN -0.170 nan 8.380 nan 0.000 0.489 779 K N 0.979 121.381 120.400 0.004 0.000 2.419 779 K HA 0.392 4.712 4.320 0.000 0.000 0.246 779 K C -0.174 176.425 176.600 -0.002 0.000 1.037 779 K CA -0.578 55.718 56.287 0.014 0.000 0.982 779 K CB 0.734 33.254 32.500 0.033 0.000 1.283 779 K HN 0.185 nan 8.250 nan 0.000 0.500 780 E N -0.400 119.810 120.200 0.017 0.000 2.405 780 E HA 0.206 4.556 4.350 0.000 0.000 0.253 780 E C -0.622 175.946 176.600 -0.053 0.000 1.257 780 E CA -0.459 55.949 56.400 0.013 0.000 0.960 780 E CB 0.569 30.306 29.700 0.061 0.000 1.077 780 E HN 0.603 nan 8.360 nan 0.000 0.512 781 S N 0.281 115.960 115.700 -0.035 0.000 2.537 781 S HA 0.692 5.162 4.470 0.000 0.000 0.301 781 S C -0.765 173.848 174.600 0.021 0.000 1.092 781 S CA -0.899 57.231 58.200 -0.116 0.000 1.048 781 S CB 0.582 63.765 63.200 -0.029 0.000 1.053 781 S HN 0.461 nan 8.310 nan 0.000 0.501 782 F N -1.353 118.662 119.950 0.109 0.000 2.664 782 F HA 0.932 5.459 4.527 0.000 0.000 0.317 782 F C -1.245 174.605 175.800 0.084 0.000 1.108 782 F CA -1.745 56.279 58.000 0.040 0.000 0.957 782 F CB 0.699 39.630 39.000 -0.115 0.000 1.365 782 F HN 0.854 nan 8.300 nan 0.000 0.475 783 W N -0.390 121.032 121.300 0.203 0.000 3.042 783 W HA 0.751 5.411 4.660 0.000 0.000 0.342 783 W C -2.694 173.917 176.519 0.153 0.000 1.240 783 W CA -2.274 55.103 57.345 0.053 0.000 1.166 783 W CB 1.159 30.639 29.460 0.033 0.000 1.469 783 W HN 0.620 nan 8.180 nan 0.000 0.579 784 F N 2.008 122.240 119.950 0.470 0.000 2.659 784 F HA 0.087 4.614 4.527 0.000 0.000 0.342 784 F C 0.507 176.577 175.800 0.451 0.000 1.168 784 F CA -0.990 57.177 58.000 0.279 0.000 1.003 784 F CB 1.465 40.651 39.000 0.309 0.000 1.267 784 F HN 0.144 nan 8.300 nan 0.000 0.463 785 D N 3.751 124.521 120.400 0.617 0.000 2.520 785 D HA -0.065 4.575 4.640 0.000 0.000 0.243 785 D C 0.845 177.504 176.300 0.597 0.000 1.160 785 D CA 0.583 54.896 54.000 0.521 0.000 0.877 785 D CB 0.587 41.525 40.800 0.229 0.000 1.150 785 D HN 0.562 nan 8.370 nan 0.000 0.494 786 F N 2.694 122.897 119.950 0.422 0.000 2.641 786 F HA -0.068 4.459 4.527 0.000 0.000 0.298 786 F C 0.430 176.017 175.800 -0.356 0.000 1.146 786 F CA 0.047 58.119 58.000 0.120 0.000 1.464 786 F CB 0.170 39.160 39.000 -0.018 0.000 1.101 786 F HN 0.182 nan 8.300 nan 0.000 0.585 787 F N 0.376 120.468 119.950 0.237 0.000 2.539 787 F HA 0.373 4.900 4.527 0.000 0.000 0.318 787 F C -2.196 173.524 175.800 -0.134 0.000 1.135 787 F CA -3.329 54.643 58.000 -0.046 0.000 0.915 787 F CB 0.974 40.033 39.000 0.097 0.000 1.176 787 F HN -0.336 nan 8.300 nan 0.000 0.440 788 P HA 0.097 nan 4.420 nan 0.000 0.275 788 P C -0.485 176.943 177.300 0.214 0.000 1.270 788 P CA -0.274 62.635 63.100 -0.317 0.000 0.791 788 P CB 1.007 31.919 31.700 -1.313 0.000 1.089 789 E N 0.317 120.630 120.200 0.189 0.000 2.409 789 E HA 0.015 4.365 4.350 0.000 0.000 0.257 789 E C -1.548 175.134 176.600 0.136 0.000 1.150 789 E CA -1.283 55.102 56.400 -0.026 0.000 0.942 789 E CB -0.494 29.204 29.700 -0.003 0.000 0.979 789 E HN 0.339 nan 8.360 nan 0.000 0.447 790 P HA -0.193 nan 4.420 nan 0.000 0.215 790 P C -0.537 176.872 177.300 0.183 0.000 1.163 790 P CA 1.537 64.705 63.100 0.112 0.000 0.894 790 P CB 0.244 31.965 31.700 0.034 0.000 0.791 791 E N -0.744 119.527 120.200 0.118 0.000 2.102 791 E HA 0.366 4.716 4.350 0.000 0.000 0.263 791 E C -0.595 176.043 176.600 0.064 0.000 0.894 791 E CA -0.593 55.823 56.400 0.027 0.000 0.746 791 E CB 0.509 30.197 29.700 -0.020 0.000 1.129 791 E HN 0.138 nan 8.360 nan 0.000 0.416 792 F N -0.348 119.597 119.950 -0.009 0.000 2.691 792 F HA 0.748 5.275 4.527 0.000 0.000 0.334 792 F C -0.467 175.335 175.800 0.003 0.000 1.107 792 F CA -0.985 57.015 58.000 -0.000 0.000 0.991 792 F CB 1.361 40.356 39.000 -0.007 0.000 1.400 792 F HN 0.093 nan 8.300 nan 0.000 0.503 793 T N -1.999 112.619 114.554 0.105 0.000 2.900 793 T HA 0.332 4.682 4.350 0.000 0.000 0.295 793 T C 0.119 174.977 174.700 0.264 0.000 1.044 793 T CA -0.633 61.507 62.100 0.068 0.000 0.995 793 T CB 1.997 70.917 68.868 0.088 0.000 1.072 793 T HN 0.842 nan 8.240 nan 0.000 0.473 794 Q N 1.269 121.198 119.800 0.216 0.000 1.998 794 Q HA -0.199 4.141 4.340 0.000 0.000 0.209 794 Q C 2.576 178.480 176.000 -0.159 0.000 1.002 794 Q CA 2.474 58.355 55.803 0.130 0.000 0.858 794 Q CB -0.583 28.238 28.738 0.137 0.000 0.932 794 Q HN 0.989 nan 8.270 nan 0.000 0.416 795 S N 0.894 116.396 115.700 -0.330 0.000 2.409 795 S HA -0.293 4.177 4.470 0.000 0.000 0.237 795 S C 1.874 176.203 174.600 -0.452 0.000 1.060 795 S CA 1.827 59.602 58.200 -0.708 0.000 1.052 795 S CB -0.341 62.744 63.200 -0.191 0.000 0.871 795 S HN 0.262 nan 8.310 nan 0.000 0.465 796 K N 0.080 120.376 120.400 -0.173 0.000 2.076 796 K HA -0.091 4.230 4.320 0.000 0.000 0.204 796 K C 2.033 178.534 176.600 -0.166 0.000 1.051 796 K CA 1.231 57.447 56.287 -0.118 0.000 0.949 796 K CB -0.747 31.770 32.500 0.028 0.000 0.726 796 K HN 0.526 nan 8.250 nan 0.000 0.443 797 Y N 2.186 122.347 120.300 -0.231 0.000 2.133 797 Y HA -0.079 4.471 4.550 0.000 0.000 0.287 797 Y C 2.001 177.597 175.900 -0.506 0.000 1.134 797 Y CA 1.516 59.443 58.100 -0.288 0.000 1.133 797 Y CB -0.557 37.757 38.460 -0.243 0.000 0.987 797 Y HN -0.027 nan 8.280 nan 0.000 0.502 798 L N 0.180 120.972 121.223 -0.717 0.000 2.450 798 L HA -0.289 4.051 4.340 0.000 0.000 0.225 798 L C 2.251 178.365 176.870 -1.261 0.000 1.145 798 L CA 1.059 55.258 54.840 -1.067 0.000 0.801 798 L CB -0.676 40.896 42.059 -0.812 0.000 0.924 798 L HN 0.381 nan 8.230 nan 0.000 0.447 799 M N -0.001 118.935 119.600 -1.106 0.000 2.530 799 M HA -0.173 4.307 4.480 0.000 0.000 0.261 799 M C 2.119 178.079 176.300 -0.567 0.000 1.067 799 M CA 1.374 56.186 55.300 -0.813 0.000 1.071 799 M CB -0.459 31.883 32.600 -0.429 0.000 1.405 799 M HN 0.404 nan 8.290 nan 0.000 0.478 800 I N -2.846 117.227 120.570 -0.829 0.000 2.700 800 I HA -0.226 3.944 4.170 0.000 0.000 0.261 800 I C 0.952 176.694 176.117 -0.624 0.000 1.219 800 I CA 1.417 62.206 61.300 -0.851 0.000 1.463 800 I CB -0.809 36.438 38.000 -1.255 0.000 1.092 800 I HN 0.274 nan 8.210 nan 0.000 0.452 801 Y N 1.122 121.126 120.300 -0.493 0.000 2.571 801 Y HA 0.232 4.782 4.550 0.000 0.000 0.275 801 Y C 2.279 178.117 175.900 -0.104 0.000 1.179 801 Y CA -0.603 57.323 58.100 -0.290 0.000 1.242 801 Y CB 0.148 38.489 38.460 -0.198 0.000 1.126 801 Y HN 0.129 nan 8.280 nan 0.000 0.524 802 K N 1.441 121.871 120.400 0.050 0.000 2.007 802 K HA -0.171 4.149 4.320 0.000 0.000 0.206 802 K C 1.547 178.153 176.600 0.010 0.000 1.047 802 K CA 1.926 58.282 56.287 0.113 0.000 0.937 802 K CB -0.118 32.464 32.500 0.135 0.000 0.718 802 K HN 0.344 nan 8.250 nan 0.000 0.438 803 D N 0.556 120.930 120.400 -0.043 0.000 2.357 803 D HA -0.252 4.388 4.640 0.000 0.000 0.216 803 D C 0.101 176.373 176.300 -0.048 0.000 0.973 803 D CA 1.010 54.978 54.000 -0.054 0.000 0.912 803 D CB -1.004 39.741 40.800 -0.091 0.000 0.900 803 D HN 0.390 nan 8.370 nan 0.000 0.501 804 N N -0.056 118.618 118.700 -0.045 0.000 2.714 804 N HA -0.268 4.472 4.740 0.000 0.000 0.253 804 N C -0.988 174.501 175.510 -0.034 0.000 1.024 804 N CA 0.849 53.869 53.050 -0.051 0.000 0.726 804 N CB -0.989 37.437 38.487 -0.101 0.000 0.908 804 N HN 0.407 nan 8.380 nan 0.000 0.542 805 E N 0.147 120.317 120.200 -0.051 0.000 2.415 805 E HA 0.221 4.571 4.350 0.000 0.000 0.263 805 E C -0.479 176.142 176.600 0.035 0.000 0.995 805 E CA 0.468 56.849 56.400 -0.032 0.000 0.915 805 E CB 0.548 30.146 29.700 -0.170 0.000 0.951 805 E HN 0.293 nan 8.360 nan 0.000 0.449 806 T N 4.441 119.046 114.554 0.084 0.000 2.908 806 T HA 0.701 5.051 4.350 0.000 0.000 0.290 806 T C -1.224 173.555 174.700 0.132 0.000 1.034 806 T CA -0.723 61.438 62.100 0.103 0.000 1.010 806 T CB 0.664 69.592 68.868 0.100 0.000 1.068 806 T HN 0.432 nan 8.240 nan 0.000 0.481 807 L N -0.277 121.022 121.223 0.126 0.000 2.582 807 L HA 0.707 5.047 4.340 0.000 0.000 0.257 807 L C -1.112 175.809 176.870 0.085 0.000 0.974 807 L CA -1.098 53.813 54.840 0.119 0.000 0.851 807 L CB 0.875 43.032 42.059 0.163 0.000 1.424 807 L HN 0.470 nan 8.230 nan 0.000 0.412 808 D N 1.097 121.533 120.400 0.061 0.000 2.343 808 D HA 0.192 4.832 4.640 0.000 0.000 0.255 808 D C 1.182 177.500 176.300 0.029 0.000 1.187 808 D CA 0.181 54.204 54.000 0.038 0.000 0.875 808 D CB 0.935 41.750 40.800 0.026 0.000 1.136 808 D HN 0.732 nan 8.370 nan 0.000 0.469 809 N N 4.261 122.973 118.700 0.019 0.000 2.120 809 N HA -0.260 4.480 4.740 0.000 0.000 0.188 809 N C 1.417 176.919 175.510 -0.013 0.000 1.024 809 N CA 0.878 53.929 53.050 0.003 0.000 0.852 809 N CB -0.171 38.310 38.487 -0.010 0.000 1.003 809 N HN 0.300 nan 8.380 nan 0.000 0.424 810 K N 1.109 121.502 120.400 -0.010 0.000 2.074 810 K HA -0.117 4.203 4.320 0.000 0.000 0.209 810 K C 2.044 178.632 176.600 -0.020 0.000 1.048 810 K CA 2.341 58.619 56.287 -0.016 0.000 0.926 810 K CB -0.692 31.802 32.500 -0.010 0.000 0.713 810 K HN 0.549 nan 8.250 nan 0.000 0.444 811 T N -3.266 111.280 114.554 -0.013 0.000 3.015 811 T HA 0.233 4.583 4.350 0.000 0.000 0.250 811 T C 0.693 175.379 174.700 -0.024 0.000 1.057 811 T CA -0.282 61.808 62.100 -0.017 0.000 1.066 811 T CB 0.040 68.903 68.868 -0.009 0.000 0.959 811 T HN -0.030 nan 8.240 nan 0.000 0.488 812 S N 1.893 117.581 115.700 -0.020 0.000 2.584 812 S HA 0.437 4.907 4.470 0.000 0.000 0.273 812 S C -0.228 174.334 174.600 -0.063 0.000 1.311 812 S CA -0.718 57.465 58.200 -0.029 0.000 1.034 812 S CB 1.165 64.370 63.200 0.009 0.000 0.939 812 S HN 0.504 nan 8.310 nan 0.000 0.513 813 Q N 0.785 120.534 119.800 -0.086 0.000 2.359 813 Q HA 0.668 5.008 4.340 0.000 0.000 0.275 813 Q C -0.985 174.897 176.000 -0.197 0.000 1.082 813 Q CA -0.678 55.049 55.803 -0.126 0.000 0.849 813 Q CB 1.912 30.591 28.738 -0.099 0.000 1.377 813 Q HN 0.549 nan 8.270 nan 0.000 0.452 814 I N 0.765 121.187 120.570 -0.248 0.000 2.647 814 I HA 0.397 4.567 4.170 0.000 0.000 0.295 814 I C -0.826 175.153 176.117 -0.230 0.000 1.078 814 I CA -0.548 60.541 61.300 -0.351 0.000 1.048 814 I CB 2.282 39.988 38.000 -0.489 0.000 1.239 814 I HN 0.515 nan 8.210 nan 0.000 0.421 815 E N 4.409 124.521 120.200 -0.146 0.000 2.314 815 E HA 0.658 5.008 4.350 0.000 0.000 0.272 815 E C -1.590 175.021 176.600 0.019 0.000 0.884 815 E CA -0.783 55.590 56.400 -0.044 0.000 0.753 815 E CB 3.565 33.357 29.700 0.154 0.000 1.213 815 E HN 0.176 nan 8.360 nan 0.000 0.432 816 V N 2.345 122.207 119.914 -0.086 0.000 2.735 816 V HA 0.433 4.553 4.120 0.000 0.000 0.310 816 V C -1.530 174.423 176.094 -0.236 0.000 1.061 816 V CA -0.803 61.457 62.300 -0.067 0.000 0.913 816 V CB 1.310 33.162 31.823 0.049 0.000 1.005 816 V HN 0.573 nan 8.190 nan 0.000 0.428 817 Y N 4.307 124.264 120.300 -0.571 0.000 2.329 817 Y HA 0.704 5.254 4.550 0.000 0.000 0.328 817 Y C -0.176 175.526 175.900 -0.330 0.000 0.992 817 Y CA -0.679 57.128 58.100 -0.490 0.000 1.151 817 Y CB 1.479 39.500 38.460 -0.732 0.000 1.150 817 Y HN 0.397 nan 8.280 nan 0.000 0.450 818 L N 2.050 123.287 121.223 0.025 0.000 2.271 818 L HA 0.897 5.237 4.340 0.000 0.000 0.265 818 L C -0.201 176.796 176.870 0.211 0.000 1.013 818 L CA -1.200 53.742 54.840 0.170 0.000 0.820 818 L CB 2.427 44.620 42.059 0.223 0.000 1.352 818 L HN 0.598 nan 8.230 nan 0.000 0.443 819 T N -4.426 110.299 114.554 0.285 0.000 2.928 819 T HA 0.239 4.589 4.350 0.000 0.000 0.296 819 T C 0.259 175.023 174.700 0.106 0.000 1.000 819 T CA -0.570 61.625 62.100 0.160 0.000 0.989 819 T CB 1.560 70.489 68.868 0.101 0.000 1.005 819 T HN 0.520 nan 8.240 nan 0.000 0.442 820 T N 1.383 115.943 114.554 0.010 0.000 2.915 820 T HA 0.024 4.374 4.350 0.000 0.000 0.269 820 T C 1.186 175.830 174.700 -0.093 0.000 1.071 820 T CA 0.655 62.682 62.100 -0.121 0.000 1.132 820 T CB -0.347 68.461 68.868 -0.100 0.000 0.878 820 T HN 0.754 nan 8.240 nan 0.000 0.479 821 K N 0.000 120.378 120.400 -0.037 0.000 2.780 821 K HA 0.000 4.320 4.320 0.000 0.000 0.191 821 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 821 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 821 K HN 0.000 nan 8.250 nan 0.000 0.543