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 1z1l_1_A DATA FIRST_RESID 576 DATA SEQUENCE HASDDEYTKL LHDGIQPVAA IDSNFASFTY TPRSLPEDDT SMAILSMLQD DATA SEQUENCE MNFINNYKID CPTLARFCLM VKKGYRDPPY HNWMHAFSVS HFCYLLYKNL DATA SEQUENCE ELTNYLEDIE IFALFISCMC HDLDHRGTNN SFQVASKSVL AALYSSEGSV DATA SEQUENCE MERHHFAQAI AILNTHGCNI FDHFSRKDYQ RMLDLMRDII LATDLAHHLR DATA SEQUENCE IFKDLQKMAE VGYDRNNKQH HRLLLCLLMT SCDLSDQTKG WKTTRKIAEL DATA SEQUENCE IYKEFFSQGD LEKAMGNRPM EMMDREKAYI PELQISFMEH IAMPIYKLLQ DATA SEQUENCE DLFPKAAELY ERVASNREHW TKVSXXFTIR GLPSNNSLDF 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 576 H HA 0.000 nan 4.556 nan 0.000 0.296 576 H C 0.000 175.322 175.328 -0.010 0.000 0.993 576 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 576 H CB 0.000 29.755 29.762 -0.011 0.000 1.292 577 A N 1.721 124.533 122.820 -0.013 0.000 3.037 577 A HA 0.502 4.820 4.320 -0.004 0.000 0.272 577 A C 1.512 179.090 177.584 -0.009 0.000 1.723 577 A CA 0.548 52.575 52.037 -0.017 0.000 1.413 577 A CB -1.113 17.870 19.000 -0.028 0.000 1.112 577 A HN 0.636 nan 8.150 nan 0.000 0.606 578 S N 0.754 116.458 115.700 0.007 0.000 2.399 578 S HA -0.110 4.357 4.470 -0.004 0.000 0.231 578 S C 0.931 175.572 174.600 0.068 0.000 1.022 578 S CA 1.514 59.733 58.200 0.033 0.000 0.983 578 S CB -0.077 63.146 63.200 0.038 0.000 0.803 578 S HN 0.762 nan 8.310 nan 0.000 0.480 579 D N 0.650 121.074 120.400 0.041 0.000 2.349 579 D HA 0.111 4.748 4.640 -0.004 0.000 0.214 579 D C 0.703 176.848 176.300 -0.258 0.000 1.063 579 D CA 0.143 54.136 54.000 -0.011 0.000 0.847 579 D CB -0.177 40.638 40.800 0.024 0.000 0.933 579 D HN 0.203 nan 8.370 nan 0.000 0.513 580 D N 1.316 121.632 120.400 -0.140 0.000 2.097 580 D HA -0.168 4.470 4.640 -0.004 0.000 0.195 580 D C 1.876 178.082 176.300 -0.158 0.000 0.989 580 D CA 0.916 54.823 54.000 -0.154 0.000 0.827 580 D CB 0.036 40.782 40.800 -0.089 0.000 0.966 580 D HN 0.336 nan 8.370 nan 0.000 0.456 581 E N -0.494 119.656 120.200 -0.083 0.000 2.023 581 E HA -0.242 4.106 4.350 -0.004 0.000 0.196 581 E C 2.247 178.842 176.600 -0.009 0.000 1.003 581 E CA 1.112 57.492 56.400 -0.034 0.000 0.809 581 E CB -0.212 29.495 29.700 0.012 0.000 0.755 581 E HN 0.499 nan 8.360 nan 0.000 0.449 582 Y N 0.237 120.538 120.300 0.002 0.000 2.293 582 Y HA -0.011 4.537 4.550 -0.004 0.000 0.291 582 Y C 2.185 178.100 175.900 0.025 0.000 1.137 582 Y CA 1.489 59.597 58.100 0.013 0.000 1.202 582 Y CB -0.939 37.534 38.460 0.020 0.000 0.990 582 Y HN -0.114 nan 8.280 nan 0.000 0.537 583 T N 0.571 114.692 114.554 -0.722 0.000 2.788 583 T HA -0.167 4.181 4.350 -0.004 0.000 0.268 583 T C 2.184 176.805 174.700 -0.131 0.000 1.044 583 T CA 2.601 64.402 62.100 -0.498 0.000 1.139 583 T CB -0.422 68.144 68.868 -0.504 0.000 0.867 583 T HN 0.609 nan 8.240 nan 0.000 0.454 584 K N 1.095 121.427 120.400 -0.112 0.000 2.097 584 K HA 0.132 4.450 4.320 -0.004 0.000 0.205 584 K C 2.105 178.723 176.600 0.030 0.000 1.050 584 K CA 1.350 57.608 56.287 -0.048 0.000 0.938 584 K CB -1.226 31.228 32.500 -0.076 0.000 0.718 584 K HN 0.327 nan 8.250 nan 0.000 0.442 585 L N 0.008 121.254 121.223 0.039 0.000 2.083 585 L HA 0.077 4.415 4.340 -0.004 0.000 0.209 585 L C 1.946 178.871 176.870 0.091 0.000 1.083 585 L CA 1.585 56.466 54.840 0.069 0.000 0.752 585 L CB -0.043 42.069 42.059 0.088 0.000 0.899 585 L HN 0.376 nan 8.230 nan 0.000 0.433 586 L N -1.671 119.619 121.223 0.111 0.000 2.667 586 L HA 0.044 4.381 4.340 -0.004 0.000 0.232 586 L C 1.946 178.869 176.870 0.087 0.000 1.138 586 L CA 0.002 54.904 54.840 0.105 0.000 0.921 586 L CB -0.448 41.697 42.059 0.143 0.000 1.180 586 L HN 0.331 nan 8.230 nan 0.000 0.487 587 H N 1.092 120.162 119.070 -0.000 0.000 2.325 587 H HA -0.272 4.281 4.556 -0.004 0.000 0.293 587 H C 1.119 176.445 175.328 -0.005 0.000 1.106 587 H CA 2.210 58.251 56.048 -0.013 0.000 1.247 587 H CB 0.161 29.908 29.762 -0.024 0.000 1.359 587 H HN 0.215 nan 8.280 nan 0.000 0.488 588 D N -0.008 120.325 120.400 -0.110 0.000 2.463 588 D HA 0.280 4.918 4.640 -0.004 0.000 0.224 588 D C 0.165 176.419 176.300 -0.076 0.000 1.174 588 D CA 0.812 54.713 54.000 -0.164 0.000 0.829 588 D CB 0.118 40.874 40.800 -0.073 0.000 0.993 588 D HN 0.754 nan 8.370 nan 0.000 0.497 589 G N 0.282 109.056 108.800 -0.043 0.000 2.760 589 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.246 589 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.246 589 G C -0.206 174.692 174.900 -0.003 0.000 1.359 589 G CA -0.634 44.455 45.100 -0.018 0.000 0.861 589 G HN 0.207 nan 8.290 nan 0.000 0.541 590 I N 1.156 121.725 120.570 -0.002 0.000 2.416 590 I HA 0.183 4.350 4.170 -0.004 0.000 0.288 590 I C 1.141 177.244 176.117 -0.024 0.000 1.051 590 I CA -0.067 61.230 61.300 -0.004 0.000 1.375 590 I CB 1.383 39.381 38.000 -0.003 0.000 1.407 590 I HN 0.660 nan 8.210 nan 0.000 0.516 591 Q N 8.652 128.433 119.800 -0.031 0.000 2.297 591 Q HA 0.219 4.557 4.340 -0.004 0.000 0.267 591 Q C -2.303 173.652 176.000 -0.076 0.000 1.006 591 Q CA -1.525 54.248 55.803 -0.051 0.000 0.896 591 Q CB 0.836 29.540 28.738 -0.057 0.000 1.186 591 Q HN 0.296 nan 8.270 nan 0.000 0.392 592 P HA -0.128 nan 4.420 nan 0.000 0.264 592 P C 0.458 177.688 177.300 -0.117 0.000 1.193 592 P CA 0.069 63.123 63.100 -0.076 0.000 0.763 592 P CB 0.856 32.524 31.700 -0.053 0.000 0.810 593 V N 4.318 124.155 119.914 -0.129 0.000 2.453 593 V HA -0.319 3.799 4.120 -0.004 0.000 0.252 593 V C 1.938 177.936 176.094 -0.160 0.000 1.068 593 V CA 2.754 64.933 62.300 -0.201 0.000 1.070 593 V CB -1.153 30.617 31.823 -0.089 0.000 0.664 593 V HN 0.666 nan 8.190 nan 0.000 0.461 594 A N -0.462 122.318 122.820 -0.067 0.000 2.019 594 A HA 0.047 4.364 4.320 -0.004 0.000 0.219 594 A C 2.291 179.840 177.584 -0.059 0.000 1.164 594 A CA 1.771 53.787 52.037 -0.035 0.000 0.644 594 A CB -0.707 18.285 19.000 -0.014 0.000 0.805 594 A HN 0.886 nan 8.150 nan 0.000 0.449 595 A N -0.621 122.148 122.820 -0.085 0.000 2.169 595 A HA 0.222 4.539 4.320 -0.004 0.000 0.212 595 A C 1.888 179.411 177.584 -0.101 0.000 1.153 595 A CA 0.694 52.686 52.037 -0.075 0.000 0.756 595 A CB -0.439 18.523 19.000 -0.064 0.000 0.813 595 A HN 0.497 nan 8.150 nan 0.000 0.471 596 I N -0.928 119.528 120.570 -0.191 0.000 2.193 596 I HA -0.020 4.148 4.170 -0.004 0.000 0.240 596 I C 0.383 176.439 176.117 -0.101 0.000 1.084 596 I CA 0.997 62.154 61.300 -0.237 0.000 1.365 596 I CB 0.197 37.821 38.000 -0.626 0.000 1.064 596 I HN 0.267 nan 8.210 nan 0.000 0.410 597 D N -0.865 119.492 120.400 -0.072 0.000 2.812 597 D HA 0.023 4.661 4.640 -0.004 0.000 0.210 597 D C 0.513 176.847 176.300 0.057 0.000 1.260 597 D CA 0.119 54.149 54.000 0.050 0.000 0.817 597 D CB 1.523 42.416 40.800 0.154 0.000 1.694 597 D HN 0.041 nan 8.370 nan 0.000 0.530 598 S N 2.868 118.606 115.700 0.064 0.000 2.465 598 S HA -0.186 4.282 4.470 -0.004 0.000 0.241 598 S C 1.094 175.739 174.600 0.074 0.000 1.000 598 S CA 1.072 59.307 58.200 0.059 0.000 0.964 598 S CB -0.057 63.174 63.200 0.052 0.000 0.763 598 S HN 0.455 nan 8.310 nan 0.000 0.512 599 N N -0.369 118.391 118.700 0.100 0.000 2.234 599 N HA 0.284 5.022 4.740 -0.004 0.000 0.227 599 N C 0.525 176.048 175.510 0.021 0.000 1.151 599 N CA -0.469 52.648 53.050 0.112 0.000 0.865 599 N CB -0.432 38.172 38.487 0.195 0.000 1.066 599 N HN 0.321 nan 8.380 nan 0.000 0.515 600 F N 0.995 120.769 119.950 -0.294 0.000 2.250 600 F HA 0.058 4.582 4.527 -0.004 0.000 0.301 600 F C 1.687 177.418 175.800 -0.115 0.000 1.077 600 F CA 1.242 58.893 58.000 -0.582 0.000 1.348 600 F CB 0.094 38.886 39.000 -0.346 0.000 1.040 600 F HN 0.147 nan 8.300 nan 0.000 0.509 601 A N -1.028 121.799 122.820 0.011 0.000 2.423 601 A HA 0.307 4.625 4.320 -0.004 0.000 0.246 601 A C 0.865 178.321 177.584 -0.213 0.000 1.278 601 A CA 0.306 52.279 52.037 -0.107 0.000 0.903 601 A CB -0.575 18.387 19.000 -0.063 0.000 0.997 601 A HN 0.198 nan 8.150 nan 0.000 0.510 602 S N -1.594 114.054 115.700 -0.086 0.000 2.578 602 S HA 0.543 5.010 4.470 -0.004 0.000 0.283 602 S C 0.580 175.212 174.600 0.054 0.000 1.195 602 S CA -0.541 57.616 58.200 -0.071 0.000 1.050 602 S CB 0.281 63.509 63.200 0.046 0.000 1.012 602 S HN 0.356 nan 8.310 nan 0.000 0.511 603 F N 1.508 121.490 119.950 0.053 0.000 2.408 603 F HA -0.081 4.444 4.527 -0.004 0.000 0.300 603 F C 2.680 178.555 175.800 0.125 0.000 1.090 603 F CA 1.039 59.094 58.000 0.091 0.000 1.427 603 F CB -0.040 38.995 39.000 0.059 0.000 1.070 603 F HN 0.763 nan 8.300 nan 0.000 0.549 604 T N -3.214 111.511 114.554 0.285 0.000 3.088 604 T HA -0.135 4.212 4.350 -0.004 0.000 0.259 604 T C 0.433 175.247 174.700 0.191 0.000 1.122 604 T CA 0.011 62.229 62.100 0.197 0.000 1.095 604 T CB -0.697 68.260 68.868 0.149 0.000 0.930 604 T HN 0.168 nan 8.240 nan 0.000 0.508 605 Y N 3.843 124.208 120.300 0.109 0.000 2.425 605 Y HA 0.364 4.912 4.550 -0.004 0.000 0.331 605 Y C 0.319 176.236 175.900 0.028 0.000 1.157 605 Y CA -0.471 57.668 58.100 0.065 0.000 1.372 605 Y CB 0.734 39.227 38.460 0.055 0.000 1.253 605 Y HN 0.201 nan 8.280 nan 0.000 0.536 606 T N 6.441 120.618 114.554 -0.629 0.000 2.947 606 T HA 0.268 4.615 4.350 -0.004 0.000 0.337 606 T C -1.952 172.334 174.700 -0.690 0.000 1.139 606 T CA -2.035 59.790 62.100 -0.458 0.000 0.992 606 T CB 1.233 69.929 68.868 -0.286 0.000 1.043 606 T HN 0.542 nan 8.240 nan 0.000 0.498 607 P HA -0.155 nan 4.420 nan 0.000 0.220 607 P C 1.159 178.447 177.300 -0.019 0.000 1.144 607 P CA 0.810 63.766 63.100 -0.240 0.000 0.800 607 P CB 0.231 31.712 31.700 -0.364 0.000 0.772 608 R N -0.335 120.104 120.500 -0.101 0.000 2.285 608 R HA 0.045 4.383 4.340 -0.004 0.000 0.213 608 R C 2.254 178.506 176.300 -0.079 0.000 1.068 608 R CA 0.788 56.850 56.100 -0.063 0.000 1.004 608 R CB -0.422 29.823 30.300 -0.091 0.000 0.873 608 R HN 0.200 nan 8.270 nan 0.000 0.467 609 S N 0.597 116.218 115.700 -0.131 0.000 2.489 609 S HA 0.002 4.470 4.470 -0.004 0.000 0.228 609 S C 0.514 175.095 174.600 -0.032 0.000 0.995 609 S CA -0.009 58.127 58.200 -0.107 0.000 0.934 609 S CB 0.045 63.140 63.200 -0.175 0.000 0.771 609 S HN 0.104 nan 8.310 nan 0.000 0.522 610 L N 3.271 124.508 121.223 0.024 0.000 2.410 610 L HA 0.297 4.635 4.340 -0.004 0.000 0.273 610 L C -2.586 174.276 176.870 -0.013 0.000 1.152 610 L CA -2.017 52.868 54.840 0.075 0.000 0.855 610 L CB -0.099 42.076 42.059 0.194 0.000 1.129 610 L HN -0.111 nan 8.230 nan 0.000 0.463 611 P HA 0.006 nan 4.420 nan 0.000 0.264 611 P C 0.222 177.485 177.300 -0.063 0.000 1.193 611 P CA 0.100 63.182 63.100 -0.030 0.000 0.763 611 P CB 0.533 32.224 31.700 -0.014 0.000 0.810 612 E N 2.339 122.508 120.200 -0.052 0.000 2.160 612 E HA -0.262 4.086 4.350 -0.004 0.000 0.195 612 E C 0.741 177.326 176.600 -0.024 0.000 0.991 612 E CA 1.308 57.685 56.400 -0.037 0.000 0.810 612 E CB -0.077 29.635 29.700 0.020 0.000 0.742 612 E HN 0.406 nan 8.360 nan 0.000 0.466 613 D N 0.484 120.868 120.400 -0.026 0.000 2.350 613 D HA -0.108 4.529 4.640 -0.004 0.000 0.216 613 D C 0.585 176.868 176.300 -0.029 0.000 0.968 613 D CA 0.717 54.702 54.000 -0.025 0.000 0.894 613 D CB 0.012 40.799 40.800 -0.021 0.000 0.909 613 D HN 0.276 nan 8.370 nan 0.000 0.520 614 D N -0.693 119.681 120.400 -0.044 0.000 2.369 614 D HA -0.020 4.618 4.640 -0.004 0.000 0.211 614 D C 1.975 178.235 176.300 -0.067 0.000 1.077 614 D CA 0.301 54.278 54.000 -0.038 0.000 0.842 614 D CB 0.394 41.180 40.800 -0.025 0.000 0.947 614 D HN 0.236 nan 8.370 nan 0.000 0.509 615 T N -1.938 112.527 114.554 -0.147 0.000 2.821 615 T HA -0.081 4.266 4.350 -0.004 0.000 0.267 615 T C 2.137 176.887 174.700 0.085 0.000 1.046 615 T CA 0.949 62.856 62.100 -0.322 0.000 1.139 615 T CB -0.176 68.353 68.868 -0.564 0.000 0.871 615 T HN -0.152 nan 8.240 nan 0.000 0.454 616 S N 1.345 117.114 115.700 0.116 0.000 2.368 616 S HA -0.025 4.442 4.470 -0.004 0.000 0.225 616 S C 1.960 176.656 174.600 0.160 0.000 1.030 616 S CA 1.536 59.828 58.200 0.152 0.000 0.999 616 S CB -0.480 62.739 63.200 0.032 0.000 0.844 616 S HN 0.454 nan 8.310 nan 0.000 0.459 617 M N 2.238 121.898 119.600 0.099 0.000 2.175 617 M HA 0.139 4.616 4.480 -0.004 0.000 0.264 617 M C 1.914 178.274 176.300 0.101 0.000 1.063 617 M CA 1.280 56.629 55.300 0.081 0.000 1.119 617 M CB -0.907 31.714 32.600 0.035 0.000 1.377 617 M HN 0.210 nan 8.290 nan 0.000 0.415 618 A N 0.397 123.304 122.820 0.146 0.000 1.933 618 A HA -0.107 4.211 4.320 -0.004 0.000 0.218 618 A C 2.093 179.878 177.584 0.335 0.000 1.175 618 A CA 1.607 53.776 52.037 0.219 0.000 0.628 618 A CB -0.947 18.309 19.000 0.426 0.000 0.814 618 A HN 0.543 nan 8.150 nan 0.000 0.444 619 I N -0.074 120.763 120.570 0.445 0.000 2.179 619 I HA -0.217 3.951 4.170 -0.004 0.000 0.242 619 I C 2.449 178.741 176.117 0.292 0.000 1.088 619 I CA 1.264 62.863 61.300 0.498 0.000 1.357 619 I CB -1.168 37.175 38.000 0.573 0.000 1.051 619 I HN 0.321 nan 8.210 nan 0.000 0.409 620 L N 0.011 121.358 121.223 0.207 0.000 2.046 620 L HA -0.194 4.144 4.340 -0.004 0.000 0.208 620 L C 2.637 179.519 176.870 0.021 0.000 1.077 620 L CA 1.103 56.014 54.840 0.118 0.000 0.747 620 L CB -0.653 41.466 42.059 0.099 0.000 0.896 620 L HN 0.157 nan 8.230 nan 0.000 0.432 621 S N -0.268 115.428 115.700 -0.007 0.000 2.368 621 S HA -0.162 4.305 4.470 -0.004 0.000 0.225 621 S C 1.994 176.480 174.600 -0.189 0.000 1.030 621 S CA 1.489 59.630 58.200 -0.100 0.000 0.999 621 S CB -0.203 62.904 63.200 -0.154 0.000 0.844 621 S HN 0.336 nan 8.310 nan 0.000 0.459 622 M N 0.591 120.050 119.600 -0.235 0.000 2.200 622 M HA 0.011 4.489 4.480 -0.004 0.000 0.265 622 M C 1.957 177.970 176.300 -0.477 0.000 1.066 622 M CA 1.153 56.132 55.300 -0.534 0.000 1.127 622 M CB -0.523 31.734 32.600 -0.573 0.000 1.379 622 M HN 0.241 nan 8.290 nan 0.000 0.420 623 L N -0.071 120.949 121.223 -0.338 0.000 2.083 623 L HA -0.237 4.101 4.340 -0.004 0.000 0.209 623 L C 2.690 179.404 176.870 -0.260 0.000 1.083 623 L CA 1.405 56.072 54.840 -0.288 0.000 0.752 623 L CB -0.635 41.407 42.059 -0.028 0.000 0.899 623 L HN 0.438 nan 8.230 nan 0.000 0.433 624 Q N 0.135 119.830 119.800 -0.175 0.000 2.046 624 Q HA -0.272 4.066 4.340 -0.004 0.000 0.200 624 Q C 1.793 177.688 176.000 -0.176 0.000 0.975 624 Q CA 2.093 57.813 55.803 -0.138 0.000 0.836 624 Q CB -0.004 28.683 28.738 -0.086 0.000 0.896 624 Q HN 0.359 nan 8.270 nan 0.000 0.428 625 D N -0.146 120.145 120.400 -0.182 0.000 2.178 625 D HA -0.120 4.517 4.640 -0.004 0.000 0.201 625 D C 1.599 177.779 176.300 -0.200 0.000 0.980 625 D CA 1.172 55.106 54.000 -0.111 0.000 0.842 625 D CB 0.045 40.857 40.800 0.019 0.000 0.948 625 D HN 0.328 nan 8.370 nan 0.000 0.472 626 M N -0.786 118.521 119.600 -0.488 0.000 2.618 626 M HA 0.025 4.503 4.480 -0.004 0.000 0.240 626 M C 0.449 176.233 176.300 -0.860 0.000 1.123 626 M CA 0.127 54.853 55.300 -0.956 0.000 1.060 626 M CB 0.067 31.642 32.600 -1.708 0.000 1.535 626 M HN -0.089 nan 8.290 nan 0.000 0.507 627 N N -0.247 118.157 118.700 -0.492 0.000 2.714 627 N HA -0.216 4.522 4.740 -0.004 0.000 0.250 627 N C 0.107 175.525 175.510 -0.153 0.000 1.117 627 N CA 0.671 53.566 53.050 -0.257 0.000 0.719 627 N CB -1.704 36.699 38.487 -0.140 0.000 1.081 627 N HN 0.466 nan 8.380 nan 0.000 0.557 628 F N -0.354 119.483 119.950 -0.187 0.000 2.407 628 F HA 0.066 4.591 4.527 -0.004 0.000 0.299 628 F C 2.128 177.841 175.800 -0.145 0.000 1.097 628 F CA 0.491 58.328 58.000 -0.272 0.000 1.422 628 F CB -0.041 38.482 39.000 -0.795 0.000 1.067 628 F HN 0.204 nan 8.300 nan 0.000 0.539 629 I N -0.037 120.575 120.570 0.070 0.000 2.202 629 I HA -0.285 3.883 4.170 -0.004 0.000 0.242 629 I C 2.121 178.294 176.117 0.093 0.000 1.091 629 I CA 1.015 62.371 61.300 0.094 0.000 1.368 629 I CB -0.507 37.524 38.000 0.052 0.000 1.058 629 I HN 0.142 nan 8.210 nan 0.000 0.410 630 N N 1.126 119.851 118.700 0.042 0.000 2.080 630 N HA -0.131 4.607 4.740 -0.004 0.000 0.189 630 N C 1.605 177.116 175.510 0.002 0.000 1.036 630 N CA 1.221 54.282 53.050 0.018 0.000 0.846 630 N CB -0.497 37.983 38.487 -0.011 0.000 1.015 630 N HN 0.321 nan 8.380 nan 0.000 0.423 631 N N 0.334 119.020 118.700 -0.023 0.000 2.205 631 N HA -0.150 4.588 4.740 -0.004 0.000 0.186 631 N C 0.634 175.887 175.510 -0.428 0.000 1.015 631 N CA 1.075 54.000 53.050 -0.209 0.000 0.862 631 N CB -0.264 38.097 38.487 -0.211 0.000 0.986 631 N HN 0.432 nan 8.380 nan 0.000 0.429 632 Y N 0.138 120.504 120.300 0.110 0.000 2.636 632 Y HA 0.284 4.832 4.550 -0.004 0.000 0.260 632 Y C 0.007 176.132 175.900 0.375 0.000 1.177 632 Y CA -0.507 57.725 58.100 0.220 0.000 1.209 632 Y CB 0.159 38.860 38.460 0.401 0.000 1.166 632 Y HN -0.181 nan 8.280 nan 0.000 0.531 633 K N 0.667 121.235 120.400 0.279 0.000 3.156 633 K HA -0.186 4.132 4.320 -0.004 0.000 0.266 633 K C -0.688 176.008 176.600 0.160 0.000 0.966 633 K CA 0.194 56.596 56.287 0.192 0.000 0.719 633 K CB -1.521 31.078 32.500 0.165 0.000 1.333 633 K HN 0.233 nan 8.250 nan 0.000 0.468 634 I N 1.297 122.008 120.570 0.234 0.000 2.529 634 I HA 0.009 4.177 4.170 -0.004 0.000 0.284 634 I C 0.889 177.024 176.117 0.030 0.000 1.082 634 I CA -0.232 61.178 61.300 0.183 0.000 1.406 634 I CB 0.614 38.761 38.000 0.245 0.000 1.405 634 I HN 0.147 nan 8.210 nan 0.000 0.548 635 D N 4.417 124.792 120.400 -0.042 0.000 2.339 635 D HA 0.103 4.741 4.640 -0.004 0.000 0.256 635 D C 1.003 177.290 176.300 -0.022 0.000 1.214 635 D CA -0.167 53.800 54.000 -0.054 0.000 0.877 635 D CB 0.998 41.744 40.800 -0.089 0.000 1.111 635 D HN 0.533 nan 8.370 nan 0.000 0.478 636 C N 5.054 124.354 119.300 -0.000 0.000 2.413 636 C HA -0.083 4.374 4.460 -0.004 0.000 0.276 636 C C -0.461 174.527 174.990 -0.005 0.000 1.236 636 C CA 0.481 59.511 59.018 0.020 0.000 1.735 636 C CB -1.080 26.683 27.740 0.039 0.000 2.031 636 C HN 0.736 nan 8.230 nan 0.000 0.474 637 P HA -0.077 nan 4.420 nan 0.000 0.215 637 P C 1.562 178.677 177.300 -0.308 0.000 1.153 637 P CA 1.878 64.853 63.100 -0.209 0.000 0.853 637 P CB -0.239 31.340 31.700 -0.203 0.000 0.788 638 T N -0.123 114.320 114.554 -0.184 0.000 2.746 638 T HA -0.139 4.209 4.350 -0.004 0.000 0.267 638 T C 1.664 176.328 174.700 -0.061 0.000 1.039 638 T CA 0.985 62.998 62.100 -0.144 0.000 1.142 638 T CB -0.925 67.875 68.868 -0.114 0.000 0.866 638 T HN -0.001 nan 8.240 nan 0.000 0.444 639 L N 1.425 122.634 121.223 -0.024 0.000 2.083 639 L HA 0.084 4.422 4.340 -0.004 0.000 0.209 639 L C 2.556 179.505 176.870 0.131 0.000 1.083 639 L CA 1.792 56.672 54.840 0.065 0.000 0.752 639 L CB -1.033 41.073 42.059 0.078 0.000 0.899 639 L HN 0.216 nan 8.230 nan 0.000 0.433 640 A N -0.361 122.496 122.820 0.062 0.000 1.877 640 A HA -0.205 4.113 4.320 -0.004 0.000 0.216 640 A C 2.413 180.031 177.584 0.057 0.000 1.186 640 A CA 1.736 53.823 52.037 0.084 0.000 0.620 640 A CB -0.529 18.542 19.000 0.118 0.000 0.822 640 A HN 0.495 nan 8.150 nan 0.000 0.443 641 R N -1.916 118.569 120.500 -0.025 0.000 2.081 641 R HA -0.135 4.203 4.340 -0.004 0.000 0.235 641 R C 2.043 178.355 176.300 0.021 0.000 1.131 641 R CA 1.611 57.697 56.100 -0.023 0.000 0.960 641 R CB -0.589 29.648 30.300 -0.106 0.000 0.856 641 R HN 0.602 nan 8.270 nan 0.000 0.436 642 F N 1.149 121.049 119.950 -0.082 0.000 2.095 642 F HA -0.284 4.241 4.527 -0.004 0.000 0.298 642 F C 2.245 178.017 175.800 -0.048 0.000 1.104 642 F CA 1.353 59.306 58.000 -0.077 0.000 1.232 642 F CB -0.427 38.513 39.000 -0.101 0.000 0.987 642 F HN -0.022 nan 8.300 nan 0.000 0.475 643 C N 0.627 119.948 119.300 0.035 0.000 2.429 643 C HA -0.145 4.313 4.460 -0.004 0.000 0.277 643 C C 2.829 177.685 174.990 -0.223 0.000 1.262 643 C CA 1.041 60.022 59.018 -0.060 0.000 1.733 643 C CB -1.438 26.378 27.740 0.126 0.000 2.010 643 C HN 0.527 nan 8.230 nan 0.000 0.483 644 L N -0.299 120.832 121.223 -0.152 0.000 2.093 644 L HA -0.159 4.179 4.340 -0.004 0.000 0.208 644 L C 2.777 179.502 176.870 -0.242 0.000 1.085 644 L CA 1.143 55.870 54.840 -0.188 0.000 0.755 644 L CB -0.545 41.466 42.059 -0.080 0.000 0.904 644 L HN 0.318 nan 8.230 nan 0.000 0.435 645 M N -0.825 118.636 119.600 -0.232 0.000 2.132 645 M HA -0.140 4.338 4.480 -0.004 0.000 0.263 645 M C 2.388 178.508 176.300 -0.301 0.000 1.065 645 M CA 1.407 56.568 55.300 -0.233 0.000 1.122 645 M CB -0.786 31.691 32.600 -0.204 0.000 1.365 645 M HN 0.097 nan 8.290 nan 0.000 0.411 646 V N 0.427 120.080 119.914 -0.434 0.000 2.295 646 V HA -0.281 3.836 4.120 -0.004 0.000 0.246 646 V C 2.465 178.409 176.094 -0.249 0.000 1.049 646 V CA 1.898 63.989 62.300 -0.348 0.000 1.024 646 V CB -0.810 30.776 31.823 -0.395 0.000 0.648 646 V HN 0.475 nan 8.190 nan 0.000 0.447 647 K N 1.144 121.173 120.400 -0.619 0.000 2.063 647 K HA -0.255 4.063 4.320 -0.004 0.000 0.208 647 K C 2.145 178.528 176.600 -0.360 0.000 1.048 647 K CA 2.064 57.774 56.287 -0.962 0.000 0.928 647 K CB -0.200 31.508 32.500 -1.320 0.000 0.713 647 K HN 0.615 nan 8.250 nan 0.000 0.442 648 K N -0.834 119.409 120.400 -0.262 0.000 2.486 648 K HA 0.001 4.318 4.320 -0.004 0.000 0.194 648 K C 1.552 178.110 176.600 -0.069 0.000 1.033 648 K CA 1.211 57.417 56.287 -0.134 0.000 1.004 648 K CB 0.124 32.550 32.500 -0.123 0.000 0.798 648 K HN 0.194 nan 8.250 nan 0.000 0.495 649 G N 0.072 108.825 108.800 -0.079 0.000 2.920 649 G HA2 -0.025 3.933 3.960 -0.004 0.000 0.208 649 G HA3 -0.025 3.933 3.960 -0.004 0.000 0.208 649 G C -0.498 174.315 174.900 -0.146 0.000 1.159 649 G CA -0.143 44.886 45.100 -0.118 0.000 0.784 649 G HN 0.190 nan 8.290 nan 0.000 0.535 650 Y N 0.553 120.850 120.300 -0.006 0.000 2.334 650 Y HA 0.519 5.067 4.550 -0.004 0.000 0.328 650 Y C 1.205 177.143 175.900 0.062 0.000 1.130 650 Y CA -0.865 57.274 58.100 0.066 0.000 1.163 650 Y CB 1.167 39.714 38.460 0.145 0.000 1.207 650 Y HN -0.091 nan 8.280 nan 0.000 0.471 651 R N 0.364 120.988 120.500 0.206 0.000 2.527 651 R HA 0.173 4.510 4.340 -0.004 0.000 0.236 651 R C -0.620 175.778 176.300 0.163 0.000 1.257 651 R CA -0.642 55.548 56.100 0.150 0.000 1.088 651 R CB 0.274 30.652 30.300 0.130 0.000 1.396 651 R HN 0.564 nan 8.270 nan 0.000 0.571 652 D N 0.969 121.439 120.400 0.117 0.000 3.008 652 D HA 0.216 4.854 4.640 -0.004 0.000 0.312 652 D C -2.075 174.271 176.300 0.076 0.000 1.361 652 D CA -1.649 52.406 54.000 0.093 0.000 0.858 652 D CB 0.141 40.981 40.800 0.066 0.000 1.098 652 D HN 0.206 nan 8.370 nan 0.000 0.482 653 P HA 0.196 nan 4.420 nan 0.000 0.274 653 P C -2.031 175.291 177.300 0.036 0.000 1.256 653 P CA -1.062 62.087 63.100 0.081 0.000 0.795 653 P CB 0.800 32.581 31.700 0.135 0.000 1.038 654 P HA -0.174 nan 4.420 nan 0.000 0.216 654 P C 1.321 178.597 177.300 -0.040 0.000 1.153 654 P CA 1.635 64.724 63.100 -0.020 0.000 0.858 654 P CB -0.188 31.489 31.700 -0.038 0.000 0.789 655 Y N -1.946 118.214 120.300 -0.234 0.000 2.576 655 Y HA 0.169 4.717 4.550 -0.004 0.000 0.282 655 Y C 0.810 176.425 175.900 -0.475 0.000 1.139 655 Y CA 0.429 58.280 58.100 -0.415 0.000 1.265 655 Y CB -0.530 37.544 38.460 -0.644 0.000 1.376 655 Y HN -0.112 nan 8.280 nan 0.000 0.511 656 H N 2.133 120.993 119.070 -0.350 0.000 3.220 656 H HA 0.192 4.746 4.556 -0.003 0.000 0.225 656 H C -0.685 174.593 175.328 -0.084 0.000 1.869 656 H CA -0.040 55.774 56.048 -0.391 0.000 1.428 656 H CB -1.022 28.355 29.762 -0.642 0.000 1.792 656 H HN 0.404 nan 8.280 nan 0.000 0.595 657 N N -1.360 117.301 118.700 -0.066 0.000 3.002 657 N HA 0.003 4.741 4.740 -0.004 0.000 0.331 657 N C 0.886 176.303 175.510 -0.156 0.000 1.384 657 N CA -1.158 51.925 53.050 0.055 0.000 0.780 657 N CB 0.290 38.786 38.487 0.015 0.000 1.492 657 N HN 0.377 nan 8.380 nan 0.000 0.608 658 W N 0.108 121.211 121.300 -0.329 0.000 2.338 658 W HA -0.150 4.508 4.660 -0.004 0.000 0.304 658 W C 0.643 176.962 176.519 -0.333 0.000 1.212 658 W CA 1.082 58.090 57.345 -0.561 0.000 1.264 658 W CB -0.032 29.265 29.460 -0.272 0.000 1.142 658 W HN 0.315 nan 8.180 nan 0.000 0.512 659 M N 0.262 119.632 119.600 -0.383 0.000 2.358 659 M HA -0.188 4.289 4.480 -0.004 0.000 0.264 659 M C 1.870 177.942 176.300 -0.379 0.000 1.064 659 M CA 1.841 56.895 55.300 -0.410 0.000 1.093 659 M CB -1.951 30.535 32.600 -0.189 0.000 1.401 659 M HN 0.220 nan 8.290 nan 0.000 0.440 660 H N 0.635 119.400 119.070 -0.510 0.000 2.307 660 H HA 0.092 4.646 4.556 -0.004 0.000 0.303 660 H C 1.903 176.964 175.328 -0.444 0.000 1.073 660 H CA 2.332 58.063 56.048 -0.528 0.000 1.338 660 H CB -0.144 29.171 29.762 -0.746 0.000 1.389 660 H HN 0.227 nan 8.280 nan 0.000 0.503 661 A N 0.190 122.549 122.820 -0.769 0.000 1.940 661 A HA -0.154 4.164 4.320 -0.004 0.000 0.219 661 A C 2.405 179.547 177.584 -0.737 0.000 1.176 661 A CA 1.570 53.178 52.037 -0.715 0.000 0.631 661 A CB -1.330 17.222 19.000 -0.747 0.000 0.814 661 A HN 0.569 nan 8.150 nan 0.000 0.446 662 F N 2.060 121.299 119.950 -1.186 0.000 2.102 662 F HA -0.185 4.339 4.527 -0.004 0.000 0.298 662 F C 2.730 178.277 175.800 -0.422 0.000 1.105 662 F CA 2.026 59.446 58.000 -0.967 0.000 1.239 662 F CB -0.479 37.849 39.000 -1.120 0.000 0.991 662 F HN 0.308 nan 8.300 nan 0.000 0.474 663 S N -0.560 114.859 115.700 -0.468 0.000 2.402 663 S HA -0.125 4.342 4.470 -0.004 0.000 0.229 663 S C 2.029 176.489 174.600 -0.233 0.000 1.021 663 S CA 1.213 59.214 58.200 -0.331 0.000 0.974 663 S CB -1.163 61.939 63.200 -0.164 0.000 0.800 663 S HN 0.210 nan 8.310 nan 0.000 0.484 664 V N 1.982 121.704 119.914 -0.320 0.000 2.453 664 V HA -0.104 4.014 4.120 -0.004 0.000 0.247 664 V C 2.801 178.801 176.094 -0.158 0.000 1.048 664 V CA 1.967 64.133 62.300 -0.224 0.000 1.049 664 V CB -0.978 30.636 31.823 -0.349 0.000 0.672 664 V HN 0.542 nan 8.190 nan 0.000 0.457 665 S N -1.239 114.277 115.700 -0.306 0.000 2.368 665 S HA -0.218 4.250 4.470 -0.004 0.000 0.224 665 S C 1.982 176.532 174.600 -0.084 0.000 1.029 665 S CA 1.335 59.315 58.200 -0.366 0.000 0.988 665 S CB -0.490 62.351 63.200 -0.599 0.000 0.838 665 S HN 0.727 nan 8.310 nan 0.000 0.462 666 H N -0.050 118.855 119.070 -0.274 0.000 2.387 666 H HA -0.090 4.463 4.556 -0.004 0.000 0.299 666 H C 2.004 177.389 175.328 0.094 0.000 1.090 666 H CA 1.461 57.432 56.048 -0.129 0.000 1.332 666 H CB -0.349 29.191 29.762 -0.370 0.000 1.386 666 H HN 0.423 nan 8.280 nan 0.000 0.516 667 F N 0.846 120.776 119.950 -0.032 0.000 2.234 667 F HA -0.165 4.359 4.527 -0.004 0.000 0.299 667 F C 2.957 178.768 175.800 0.018 0.000 1.087 667 F CA 1.245 59.249 58.000 0.006 0.000 1.340 667 F CB -0.941 38.087 39.000 0.046 0.000 1.031 667 F HN 0.289 nan 8.300 nan 0.000 0.500 668 C N -0.251 119.126 119.300 0.128 0.000 2.413 668 C HA -0.254 4.204 4.460 -0.004 0.000 0.276 668 C C 2.746 177.812 174.990 0.126 0.000 1.236 668 C CA 1.457 60.560 59.018 0.141 0.000 1.735 668 C CB -1.636 26.264 27.740 0.266 0.000 2.031 668 C HN 0.624 nan 8.230 nan 0.000 0.474 669 Y N 1.410 121.733 120.300 0.038 0.000 2.165 669 Y HA -0.113 4.435 4.550 -0.004 0.000 0.286 669 Y C 2.139 177.923 175.900 -0.194 0.000 1.155 669 Y CA 1.923 59.979 58.100 -0.074 0.000 1.164 669 Y CB -0.640 37.737 38.460 -0.138 0.000 0.978 669 Y HN 0.338 nan 8.280 nan 0.000 0.513 670 L N -0.653 120.267 121.223 -0.504 0.000 2.046 670 L HA -0.258 4.080 4.340 -0.004 0.000 0.208 670 L C 2.486 179.026 176.870 -0.549 0.000 1.077 670 L CA 1.350 55.804 54.840 -0.642 0.000 0.747 670 L CB -0.688 41.054 42.059 -0.528 0.000 0.896 670 L HN 0.296 nan 8.230 nan 0.000 0.432 671 L N -1.590 119.367 121.223 -0.444 0.000 2.083 671 L HA -0.262 4.075 4.340 -0.004 0.000 0.209 671 L C 2.619 179.333 176.870 -0.260 0.000 1.083 671 L CA 1.279 55.915 54.840 -0.339 0.000 0.752 671 L CB -0.678 41.188 42.059 -0.322 0.000 0.899 671 L HN 0.216 nan 8.230 nan 0.000 0.433 672 Y N 1.184 121.307 120.300 -0.295 0.000 2.097 672 Y HA -0.270 4.278 4.550 -0.004 0.000 0.282 672 Y C 2.635 178.364 175.900 -0.285 0.000 1.152 672 Y CA 1.645 59.615 58.100 -0.216 0.000 1.136 672 Y CB 0.029 38.396 38.460 -0.155 0.000 0.975 672 Y HN -0.055 nan 8.280 nan 0.000 0.498 673 K N 0.275 120.485 120.400 -0.316 0.000 2.025 673 K HA -0.111 4.207 4.320 -0.004 0.000 0.207 673 K C 1.690 178.063 176.600 -0.379 0.000 1.049 673 K CA 1.474 57.526 56.287 -0.391 0.000 0.933 673 K CB -0.575 31.607 32.500 -0.529 0.000 0.714 673 K HN 0.488 nan 8.250 nan 0.000 0.438 674 N N 0.688 119.124 118.700 -0.440 0.000 2.290 674 N HA -0.000 4.737 4.740 -0.004 0.000 0.179 674 N C 1.755 177.143 175.510 -0.204 0.000 1.016 674 N CA 0.675 53.492 53.050 -0.387 0.000 0.871 674 N CB 0.218 38.269 38.487 -0.727 0.000 0.987 674 N HN 0.135 nan 8.380 nan 0.000 0.431 675 L N 0.885 121.978 121.223 -0.215 0.000 2.607 675 L HA 0.179 4.517 4.340 -0.004 0.000 0.228 675 L C -0.333 176.497 176.870 -0.066 0.000 1.123 675 L CA 0.123 54.865 54.840 -0.163 0.000 0.890 675 L CB -0.173 41.610 42.059 -0.460 0.000 1.103 675 L HN 0.044 nan 8.230 nan 0.000 0.468 676 E N 0.456 120.565 120.200 -0.151 0.000 2.246 676 E HA -0.227 4.121 4.350 -0.004 0.000 0.211 676 E C 0.975 177.593 176.600 0.030 0.000 1.278 676 E CA -0.074 56.252 56.400 -0.123 0.000 0.694 676 E CB -1.579 28.123 29.700 0.004 0.000 1.166 676 E HN 0.484 nan 8.360 nan 0.000 0.370 677 L N -0.073 121.095 121.223 -0.093 0.000 2.261 677 L HA -0.180 4.158 4.340 -0.004 0.000 0.216 677 L C 2.776 179.752 176.870 0.177 0.000 1.114 677 L CA 2.000 56.892 54.840 0.088 0.000 0.777 677 L CB -0.851 41.234 42.059 0.042 0.000 0.910 677 L HN 0.504 nan 8.230 nan 0.000 0.440 678 T N -4.120 110.447 114.554 0.021 0.000 2.977 678 T HA -0.106 4.242 4.350 -0.004 0.000 0.271 678 T C 1.447 176.195 174.700 0.080 0.000 1.105 678 T CA 0.942 63.094 62.100 0.086 0.000 1.116 678 T CB -0.312 68.566 68.868 0.016 0.000 0.878 678 T HN 0.284 nan 8.240 nan 0.000 0.509 679 N N 0.006 118.737 118.700 0.052 0.000 2.336 679 N HA 0.160 4.898 4.740 -0.004 0.000 0.189 679 N C 0.191 175.506 175.510 -0.325 0.000 1.113 679 N CA 0.373 53.335 53.050 -0.148 0.000 0.858 679 N CB 0.121 38.441 38.487 -0.277 0.000 0.970 679 N HN 0.582 nan 8.380 nan 0.000 0.471 680 Y N -0.496 119.865 120.300 0.103 0.000 2.652 680 Y HA 0.377 4.924 4.550 -0.004 0.000 0.275 680 Y C 0.774 176.739 175.900 0.108 0.000 1.133 680 Y CA -0.160 58.011 58.100 0.119 0.000 1.246 680 Y CB 0.711 39.127 38.460 -0.074 0.000 1.334 680 Y HN -0.191 nan 8.280 nan 0.000 0.493 681 L N 0.464 121.850 121.223 0.273 0.000 2.313 681 L HA 0.417 4.755 4.340 -0.004 0.000 0.268 681 L C -0.174 176.897 176.870 0.334 0.000 1.010 681 L CA -1.271 53.733 54.840 0.274 0.000 0.814 681 L CB 1.213 43.419 42.059 0.245 0.000 1.304 681 L HN -0.096 nan 8.230 nan 0.000 0.441 682 E N 0.373 120.805 120.200 0.387 0.000 2.373 682 E HA -0.019 4.329 4.350 -0.004 0.000 0.263 682 E C 0.022 176.796 176.600 0.290 0.000 1.073 682 E CA 0.002 56.578 56.400 0.292 0.000 0.894 682 E CB 0.949 30.785 29.700 0.226 0.000 1.008 682 E HN 0.508 nan 8.360 nan 0.000 0.420 683 D N 1.436 122.016 120.400 0.301 0.000 2.123 683 D HA -0.169 4.469 4.640 -0.004 0.000 0.196 683 D C 1.690 178.189 176.300 0.332 0.000 0.992 683 D CA 0.873 55.112 54.000 0.398 0.000 0.833 683 D CB 0.023 41.081 40.800 0.432 0.000 0.954 683 D HN 0.502 nan 8.370 nan 0.000 0.455 684 I N 0.239 120.989 120.570 0.299 0.000 2.493 684 I HA -0.208 3.960 4.170 -0.004 0.000 0.254 684 I C 1.640 177.781 176.117 0.039 0.000 1.160 684 I CA 1.203 62.581 61.300 0.130 0.000 1.445 684 I CB -0.011 38.074 38.000 0.142 0.000 1.086 684 I HN 0.096 nan 8.210 nan 0.000 0.433 685 E N 0.657 120.930 120.200 0.122 0.000 2.107 685 E HA -0.183 4.165 4.350 -0.004 0.000 0.191 685 E C 2.189 178.871 176.600 0.136 0.000 0.982 685 E CA 1.334 57.806 56.400 0.120 0.000 0.809 685 E CB -0.025 29.795 29.700 0.201 0.000 0.756 685 E HN 0.554 nan 8.360 nan 0.000 0.459 686 I N 0.604 121.298 120.570 0.205 0.000 2.315 686 I HA -0.212 3.955 4.170 -0.004 0.000 0.248 686 I C 2.289 178.532 176.117 0.210 0.000 1.117 686 I CA 0.900 62.375 61.300 0.293 0.000 1.404 686 I CB -0.239 38.069 38.000 0.514 0.000 1.071 686 I HN 0.110 nan 8.210 nan 0.000 0.419 687 F N 1.862 121.559 119.950 -0.421 0.000 2.102 687 F HA -0.279 4.247 4.527 -0.003 0.000 0.298 687 F C 2.635 178.304 175.800 -0.217 0.000 1.105 687 F CA 1.181 58.679 58.000 -0.837 0.000 1.239 687 F CB 0.058 38.301 39.000 -1.261 0.000 0.991 687 F HN 0.040 nan 8.300 nan 0.000 0.474 688 A N 0.517 123.238 122.820 -0.166 0.000 1.933 688 A HA -0.228 4.089 4.320 -0.004 0.000 0.218 688 A C 1.947 179.533 177.584 0.003 0.000 1.175 688 A CA 1.644 53.572 52.037 -0.181 0.000 0.628 688 A CB -1.112 17.790 19.000 -0.163 0.000 0.814 688 A HN 0.527 nan 8.150 nan 0.000 0.444 689 L N -1.596 119.681 121.223 0.090 0.000 2.017 689 L HA -0.092 4.245 4.340 -0.004 0.000 0.208 689 L C 2.183 179.161 176.870 0.180 0.000 1.073 689 L CA 2.307 57.225 54.840 0.130 0.000 0.745 689 L CB -0.800 41.357 42.059 0.163 0.000 0.894 689 L HN 0.414 nan 8.230 nan 0.000 0.432 690 F N -0.331 119.711 119.950 0.153 0.000 2.102 690 F HA -0.213 4.312 4.527 -0.003 0.000 0.298 690 F C 2.243 178.163 175.800 0.200 0.000 1.105 690 F CA 1.562 59.686 58.000 0.206 0.000 1.239 690 F CB -0.118 39.081 39.000 0.333 0.000 0.991 690 F HN 0.038 nan 8.300 nan 0.000 0.474 691 I N -0.254 120.497 120.570 0.301 0.000 2.286 691 I HA -0.255 3.913 4.170 -0.004 0.000 0.248 691 I C 2.472 178.677 176.117 0.147 0.000 1.115 691 I CA 1.290 62.726 61.300 0.226 0.000 1.392 691 I CB -1.708 36.368 38.000 0.128 0.000 1.065 691 I HN 0.130 nan 8.210 nan 0.000 0.418 692 S N 0.214 115.977 115.700 0.105 0.000 2.368 692 S HA -0.182 4.286 4.470 -0.004 0.000 0.225 692 S C 2.270 176.940 174.600 0.118 0.000 1.030 692 S CA 1.381 59.653 58.200 0.119 0.000 0.999 692 S CB -0.427 62.823 63.200 0.084 0.000 0.844 692 S HN 0.462 nan 8.310 nan 0.000 0.459 693 C N 1.585 120.892 119.300 0.011 0.000 2.413 693 C HA -0.079 4.379 4.460 -0.004 0.000 0.276 693 C C 2.671 177.706 174.990 0.075 0.000 1.248 693 C CA 0.858 59.849 59.018 -0.044 0.000 1.742 693 C CB -1.281 26.334 27.740 -0.207 0.000 2.017 693 C HN 0.586 nan 8.230 nan 0.000 0.481 694 M N -0.560 119.031 119.600 -0.015 0.000 2.117 694 M HA -0.170 4.308 4.480 -0.004 0.000 0.262 694 M C 1.922 178.406 176.300 0.306 0.000 1.065 694 M CA 1.683 57.057 55.300 0.125 0.000 1.114 694 M CB -0.448 32.260 32.600 0.180 0.000 1.361 694 M HN 0.445 nan 8.290 nan 0.000 0.408 695 C N -0.665 118.786 119.300 0.252 0.000 2.791 695 C HA 0.071 4.529 4.460 -0.004 0.000 0.270 695 C C 2.376 177.454 174.990 0.146 0.000 1.257 695 C CA -0.276 58.865 59.018 0.205 0.000 1.699 695 C CB -1.810 26.019 27.740 0.148 0.000 1.904 695 C HN 0.582 nan 8.230 nan 0.000 0.603 696 H N 0.290 119.427 119.070 0.113 0.000 2.518 696 H HA -0.089 4.464 4.556 -0.004 0.000 0.292 696 H C 0.060 175.317 175.328 -0.118 0.000 1.068 696 H CA 1.490 57.577 56.048 0.065 0.000 1.275 696 H CB -0.194 29.606 29.762 0.063 0.000 1.375 696 H HN 0.336 nan 8.280 nan 0.000 0.563 697 D N 0.641 120.630 120.400 -0.684 0.000 2.599 697 D HA 0.212 4.850 4.640 -0.004 0.000 0.249 697 D C 0.185 176.070 176.300 -0.692 0.000 1.313 697 D CA -0.365 53.096 54.000 -0.899 0.000 0.815 697 D CB 0.352 40.969 40.800 -0.305 0.000 1.077 697 D HN 0.236 nan 8.370 nan 0.000 0.492 698 L N 1.183 122.009 121.223 -0.663 0.000 2.601 698 L HA -0.078 4.260 4.340 -0.004 0.000 0.277 698 L C 0.893 177.628 176.870 -0.225 0.000 1.219 698 L CA 0.625 55.016 54.840 -0.748 0.000 0.915 698 L CB 0.155 41.949 42.059 -0.443 0.000 1.160 698 L HN 0.065 nan 8.230 nan 0.000 0.494 699 D N 0.605 120.849 120.400 -0.259 0.000 2.981 699 D HA -0.251 4.387 4.640 -0.004 0.000 0.223 699 D C 0.325 176.748 176.300 0.206 0.000 1.151 699 D CA 0.674 54.695 54.000 0.036 0.000 0.827 699 D CB -0.886 39.986 40.800 0.120 0.000 1.101 699 D HN 0.522 nan 8.370 nan 0.000 0.426 700 H N 0.176 119.328 119.070 0.137 0.000 2.848 700 H HA 0.257 4.811 4.556 -0.003 0.000 0.341 700 H C 1.131 176.538 175.328 0.131 0.000 1.060 700 H CA 0.604 56.770 56.048 0.196 0.000 1.444 700 H CB 0.735 30.585 29.762 0.147 0.000 1.446 700 H HN 0.082 nan 8.280 nan 0.000 0.583 701 R N 1.901 122.528 120.500 0.211 0.000 2.397 701 R HA 0.185 4.523 4.340 -0.004 0.000 0.241 701 R C 1.294 177.732 176.300 0.230 0.000 0.914 701 R CA 0.494 56.703 56.100 0.181 0.000 1.071 701 R CB 0.525 30.870 30.300 0.075 0.000 1.116 701 R HN 0.919 nan 8.270 nan 0.000 0.524 702 G N 0.374 109.458 108.800 0.473 0.000 2.141 702 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.231 702 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.231 702 G C 0.106 175.125 174.900 0.197 0.000 0.984 702 G CA 0.306 45.596 45.100 0.316 0.000 0.660 702 G HN 0.407 nan 8.290 nan 0.000 0.525 703 T N -1.306 113.327 114.554 0.133 0.000 2.893 703 T HA 0.676 5.024 4.350 -0.004 0.000 0.291 703 T C 0.017 174.745 174.700 0.047 0.000 1.028 703 T CA -0.114 61.987 62.100 0.002 0.000 0.995 703 T CB 2.196 70.993 68.868 -0.120 0.000 1.051 703 T HN 0.692 nan 8.240 nan 0.000 0.470 704 N N 1.662 120.405 118.700 0.072 0.000 2.495 704 N HA 0.304 5.042 4.740 -0.004 0.000 0.294 704 N C 0.786 176.336 175.510 0.067 0.000 1.276 704 N CA -0.858 52.229 53.050 0.062 0.000 0.973 704 N CB -0.083 38.428 38.487 0.040 0.000 1.143 704 N HN 0.459 nan 8.380 nan 0.000 0.589 705 N N -0.342 118.384 118.700 0.043 0.000 2.120 705 N HA -0.108 4.630 4.740 -0.004 0.000 0.188 705 N C 1.362 176.897 175.510 0.041 0.000 1.024 705 N CA 1.181 54.251 53.050 0.033 0.000 0.852 705 N CB -0.655 37.850 38.487 0.031 0.000 1.003 705 N HN 0.543 nan 8.380 nan 0.000 0.424 706 S N 0.596 116.325 115.700 0.048 0.000 2.374 706 S HA -0.127 4.341 4.470 -0.004 0.000 0.227 706 S C 1.682 176.320 174.600 0.062 0.000 1.037 706 S CA 0.750 58.975 58.200 0.042 0.000 1.024 706 S CB -0.390 62.831 63.200 0.034 0.000 0.861 706 S HN 0.354 nan 8.310 nan 0.000 0.456 707 F N 2.478 122.408 119.950 -0.034 0.000 2.186 707 F HA -0.084 4.442 4.527 -0.001 0.000 0.299 707 F C 2.413 178.194 175.800 -0.031 0.000 1.090 707 F CA 1.096 59.080 58.000 -0.028 0.000 1.307 707 F CB -0.313 38.674 39.000 -0.022 0.000 1.019 707 F HN 0.075 nan 8.300 nan 0.000 0.489 708 Q N 0.062 119.855 119.800 -0.012 0.000 2.096 708 Q HA -0.142 4.195 4.340 -0.004 0.000 0.204 708 Q C 2.558 178.463 176.000 -0.158 0.000 0.982 708 Q CA 1.765 57.510 55.803 -0.096 0.000 0.850 708 Q CB -1.126 27.593 28.738 -0.032 0.000 0.901 708 Q HN 0.375 nan 8.270 nan 0.000 0.422 709 V N 1.040 120.888 119.914 -0.110 0.000 2.379 709 V HA -0.174 3.944 4.120 -0.004 0.000 0.245 709 V C 2.344 178.351 176.094 -0.146 0.000 1.044 709 V CA 1.563 63.803 62.300 -0.100 0.000 1.036 709 V CB -1.028 30.763 31.823 -0.053 0.000 0.664 709 V HN 0.310 nan 8.190 nan 0.000 0.453 710 A N 0.698 123.403 122.820 -0.192 0.000 1.930 710 A HA -0.157 4.161 4.320 -0.004 0.000 0.217 710 A C 2.343 179.748 177.584 -0.298 0.000 1.175 710 A CA 2.011 53.921 52.037 -0.211 0.000 0.627 710 A CB -0.516 18.374 19.000 -0.184 0.000 0.815 710 A HN 0.677 nan 8.150 nan 0.000 0.443 711 S N -1.324 114.086 115.700 -0.483 0.000 2.575 711 S HA 0.176 4.644 4.470 -0.004 0.000 0.215 711 S C 0.486 174.935 174.600 -0.252 0.000 0.966 711 S CA 0.318 58.254 58.200 -0.440 0.000 0.911 711 S CB -0.393 62.372 63.200 -0.724 0.000 0.780 711 S HN 0.471 nan 8.310 nan 0.000 0.514 712 K N 2.232 122.510 120.400 -0.204 0.000 3.278 712 K HA -0.158 4.160 4.320 -0.004 0.000 0.270 712 K C 0.200 176.725 176.600 -0.124 0.000 0.955 712 K CA 0.587 56.793 56.287 -0.135 0.000 0.723 712 K CB -2.387 30.051 32.500 -0.103 0.000 1.382 712 K HN 0.798 nan 8.250 nan 0.000 0.461 713 S N -1.256 114.361 115.700 -0.138 0.000 2.608 713 S HA 0.154 4.622 4.470 -0.004 0.000 0.261 713 S C 1.297 175.836 174.600 -0.101 0.000 1.314 713 S CA -0.318 57.816 58.200 -0.111 0.000 0.992 713 S CB 1.819 64.956 63.200 -0.104 0.000 0.935 713 S HN 0.208 nan 8.310 nan 0.000 0.564 714 V N 1.374 121.229 119.914 -0.098 0.000 2.515 714 V HA -0.075 4.043 4.120 -0.004 0.000 0.250 714 V C 1.940 177.948 176.094 -0.142 0.000 1.058 714 V CA 1.686 63.921 62.300 -0.108 0.000 1.064 714 V CB -0.962 30.805 31.823 -0.094 0.000 0.675 714 V HN 0.828 nan 8.190 nan 0.000 0.461 715 L N -0.017 121.121 121.223 -0.142 0.000 2.156 715 L HA -0.013 4.325 4.340 -0.004 0.000 0.208 715 L C 2.785 179.608 176.870 -0.078 0.000 1.095 715 L CA 1.351 56.112 54.840 -0.131 0.000 0.770 715 L CB -0.867 41.109 42.059 -0.139 0.000 0.914 715 L HN 0.422 nan 8.230 nan 0.000 0.439 716 A N 0.303 123.080 122.820 -0.072 0.000 1.898 716 A HA -0.115 4.203 4.320 -0.004 0.000 0.216 716 A C 2.531 180.075 177.584 -0.067 0.000 1.181 716 A CA 1.559 53.569 52.037 -0.045 0.000 0.620 716 A CB -0.616 18.345 19.000 -0.065 0.000 0.819 716 A HN 0.366 nan 8.150 nan 0.000 0.442 717 A N -0.908 121.852 122.820 -0.100 0.000 2.019 717 A HA 0.013 4.330 4.320 -0.004 0.000 0.219 717 A C 2.068 179.564 177.584 -0.147 0.000 1.164 717 A CA 1.685 53.660 52.037 -0.103 0.000 0.644 717 A CB -0.422 18.519 19.000 -0.098 0.000 0.805 717 A HN 0.581 nan 8.150 nan 0.000 0.449 718 L N -2.368 118.702 121.223 -0.256 0.000 2.162 718 L HA 0.095 4.433 4.340 -0.004 0.000 0.205 718 L C 1.649 178.219 176.870 -0.500 0.000 1.086 718 L CA 1.748 56.309 54.840 -0.467 0.000 0.778 718 L CB -0.317 41.283 42.059 -0.766 0.000 0.928 718 L HN 0.499 nan 8.230 nan 0.000 0.446 719 Y N -2.230 118.065 120.300 -0.009 0.000 2.432 719 Y HA 0.119 4.667 4.550 -0.004 0.000 0.252 719 Y C 2.451 178.348 175.900 -0.005 0.000 1.097 719 Y CA 0.293 58.393 58.100 0.001 0.000 1.250 719 Y CB -0.256 38.208 38.460 0.007 0.000 1.245 719 Y HN 0.159 nan 8.280 nan 0.000 0.522 720 S N 0.648 116.408 115.700 0.099 0.000 2.381 720 S HA -0.340 4.128 4.470 -0.004 0.000 0.230 720 S C 2.205 176.837 174.600 0.053 0.000 1.052 720 S CA 2.000 60.234 58.200 0.057 0.000 1.068 720 S CB -1.204 62.003 63.200 0.012 0.000 0.918 720 S HN 0.553 nan 8.310 nan 0.000 0.448 721 S N 2.312 118.039 115.700 0.045 0.000 2.374 721 S HA -0.202 4.266 4.470 -0.004 0.000 0.227 721 S C 1.726 176.357 174.600 0.052 0.000 1.037 721 S CA 1.425 59.648 58.200 0.039 0.000 1.024 721 S CB -0.778 62.440 63.200 0.030 0.000 0.861 721 S HN 0.767 nan 8.310 nan 0.000 0.456 722 E N 1.233 121.480 120.200 0.078 0.000 2.442 722 E HA 0.368 4.715 4.350 -0.004 0.000 0.195 722 E C 1.118 177.755 176.600 0.062 0.000 1.030 722 E CA 0.121 56.564 56.400 0.072 0.000 0.869 722 E CB -0.110 29.646 29.700 0.094 0.000 0.857 722 E HN 0.718 nan 8.360 nan 0.000 0.505 723 G N 0.957 109.798 108.800 0.068 0.000 2.796 723 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.571 723 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.571 723 G C 0.068 174.994 174.900 0.044 0.000 1.370 723 G CA -0.579 44.553 45.100 0.054 0.000 0.856 723 G HN 0.135 nan 8.290 nan 0.000 0.538 724 S N -1.726 113.997 115.700 0.037 0.000 3.550 724 S HA -0.218 4.250 4.470 -0.004 0.000 0.372 724 S C 1.913 176.500 174.600 -0.022 0.000 0.966 724 S CA 1.221 59.431 58.200 0.017 0.000 1.229 724 S CB -1.371 61.833 63.200 0.007 0.000 0.917 724 S HN 1.881 nan 8.310 nan 0.000 0.496 725 V N 0.959 120.881 119.914 0.013 0.000 2.231 725 V HA -0.332 3.785 4.120 -0.004 0.000 0.250 725 V C 2.526 178.575 176.094 -0.074 0.000 1.058 725 V CA 2.435 64.758 62.300 0.038 0.000 1.022 725 V CB -0.420 31.443 31.823 0.066 0.000 0.640 725 V HN 0.671 nan 8.190 nan 0.000 0.445 726 M N -0.760 118.767 119.600 -0.122 0.000 2.117 726 M HA -0.147 4.330 4.480 -0.004 0.000 0.262 726 M C 2.171 178.156 176.300 -0.525 0.000 1.065 726 M CA 1.618 56.725 55.300 -0.321 0.000 1.114 726 M CB -1.385 31.053 32.600 -0.270 0.000 1.361 726 M HN 0.373 nan 8.290 nan 0.000 0.408 727 E N 0.026 120.118 120.200 -0.179 0.000 2.118 727 E HA -0.138 4.210 4.350 -0.004 0.000 0.195 727 E C 2.135 178.669 176.600 -0.110 0.000 0.992 727 E CA 1.172 57.568 56.400 -0.008 0.000 0.804 727 E CB -0.242 29.494 29.700 0.060 0.000 0.741 727 E HN 0.433 nan 8.360 nan 0.000 0.458 728 R N -0.782 119.549 120.500 -0.282 0.000 2.115 728 R HA -0.102 4.236 4.340 -0.004 0.000 0.230 728 R C 2.151 178.140 176.300 -0.518 0.000 1.111 728 R CA 1.282 57.100 56.100 -0.471 0.000 0.976 728 R CB -0.278 29.487 30.300 -0.892 0.000 0.870 728 R HN 0.280 nan 8.270 nan 0.000 0.445 729 H N 0.307 119.042 119.070 -0.558 0.000 2.357 729 H HA -0.078 4.476 4.556 -0.003 0.000 0.301 729 H C 1.813 177.059 175.328 -0.137 0.000 1.082 729 H CA 1.667 57.562 56.048 -0.254 0.000 1.342 729 H CB 0.005 29.657 29.762 -0.184 0.000 1.389 729 H HN 0.211 nan 8.280 nan 0.000 0.511 730 H N -0.880 118.119 119.070 -0.117 0.000 2.352 730 H HA -0.152 4.402 4.556 -0.003 0.000 0.299 730 H C 2.126 177.393 175.328 -0.102 0.000 1.097 730 H CA 1.469 57.431 56.048 -0.143 0.000 1.311 730 H CB -1.004 28.754 29.762 -0.008 0.000 1.377 730 H HN 0.425 nan 8.280 nan 0.000 0.504 731 F N 1.579 121.511 119.950 -0.030 0.000 2.134 731 F HA -0.082 4.442 4.527 -0.004 0.000 0.299 731 F C 2.543 178.304 175.800 -0.066 0.000 1.097 731 F CA 1.201 59.177 58.000 -0.041 0.000 1.264 731 F CB -0.488 38.475 39.000 -0.061 0.000 1.001 731 F HN 0.110 nan 8.300 nan 0.000 0.479 732 A N 0.057 122.729 122.820 -0.247 0.000 1.933 732 A HA -0.192 4.126 4.320 -0.004 0.000 0.218 732 A C 2.142 179.553 177.584 -0.289 0.000 1.175 732 A CA 1.573 53.449 52.037 -0.270 0.000 0.628 732 A CB -0.687 18.313 19.000 -0.001 0.000 0.814 732 A HN 0.508 nan 8.150 nan 0.000 0.444 733 Q N -0.564 119.045 119.800 -0.318 0.000 2.119 733 Q HA -0.078 4.260 4.340 -0.004 0.000 0.201 733 Q C 2.431 178.301 176.000 -0.217 0.000 0.972 733 Q CA 1.488 57.124 55.803 -0.279 0.000 0.847 733 Q CB -0.675 27.857 28.738 -0.344 0.000 0.903 733 Q HN 0.665 nan 8.270 nan 0.000 0.433 734 A N 1.058 123.744 122.820 -0.224 0.000 1.902 734 A HA -0.150 4.168 4.320 -0.004 0.000 0.217 734 A C 2.006 179.495 177.584 -0.157 0.000 1.181 734 A CA 1.104 53.053 52.037 -0.146 0.000 0.623 734 A CB -0.401 18.547 19.000 -0.086 0.000 0.818 734 A HN 0.237 nan 8.150 nan 0.000 0.443 735 I N 0.026 120.398 120.570 -0.330 0.000 2.315 735 I HA -0.190 3.978 4.170 -0.004 0.000 0.248 735 I C 2.864 178.911 176.117 -0.116 0.000 1.117 735 I CA 1.247 62.393 61.300 -0.257 0.000 1.404 735 I CB -1.641 36.120 38.000 -0.398 0.000 1.071 735 I HN 0.354 nan 8.210 nan 0.000 0.419 736 A N 0.879 123.625 122.820 -0.123 0.000 1.972 736 A HA -0.140 4.178 4.320 -0.004 0.000 0.219 736 A C 2.387 179.947 177.584 -0.040 0.000 1.169 736 A CA 1.218 53.215 52.037 -0.067 0.000 0.635 736 A CB -0.618 18.338 19.000 -0.073 0.000 0.810 736 A HN 0.366 nan 8.150 nan 0.000 0.446 737 I N -0.521 120.020 120.570 -0.048 0.000 2.202 737 I HA -0.228 3.940 4.170 -0.004 0.000 0.242 737 I C 2.315 178.466 176.117 0.057 0.000 1.091 737 I CA 1.007 62.294 61.300 -0.021 0.000 1.368 737 I CB -0.317 37.634 38.000 -0.082 0.000 1.058 737 I HN 0.280 nan 8.210 nan 0.000 0.410 738 L N 0.631 121.906 121.223 0.087 0.000 2.079 738 L HA -0.222 4.116 4.340 -0.004 0.000 0.210 738 L C 1.798 178.698 176.870 0.049 0.000 1.081 738 L CA 1.180 56.068 54.840 0.080 0.000 0.752 738 L CB -0.625 41.471 42.059 0.062 0.000 0.896 738 L HN 0.349 nan 8.230 nan 0.000 0.433 739 N N -0.902 117.819 118.700 0.036 0.000 2.461 739 N HA -0.016 4.722 4.740 -0.004 0.000 0.188 739 N C 0.362 175.887 175.510 0.025 0.000 1.134 739 N CA 0.337 53.404 53.050 0.029 0.000 0.878 739 N CB -0.074 38.427 38.487 0.023 0.000 0.972 739 N HN 0.219 nan 8.380 nan 0.000 0.456 740 T N 0.768 115.338 114.554 0.028 0.000 2.897 740 T HA -0.023 4.325 4.350 -0.004 0.000 0.294 740 T C 0.243 174.978 174.700 0.057 0.000 1.004 740 T CA -0.369 61.757 62.100 0.043 0.000 1.106 740 T CB 1.088 69.974 68.868 0.029 0.000 0.949 740 T HN 0.176 nan 8.240 nan 0.000 0.520 741 H N 1.445 120.515 119.070 -0.000 0.000 3.167 741 H HA 0.032 4.585 4.556 -0.004 0.000 0.306 741 H C 1.486 176.809 175.328 -0.008 0.000 0.965 741 H CA 1.791 57.838 56.048 -0.002 0.000 1.408 741 H CB -0.167 29.595 29.762 -0.000 0.000 1.406 741 H HN 1.036 nan 8.280 nan 0.000 0.576 742 G N 3.376 111.963 108.800 -0.354 0.000 2.155 742 G HA2 -0.296 3.661 3.960 -0.004 0.000 0.257 742 G HA3 -0.296 3.661 3.960 -0.004 0.000 0.257 742 G C 0.955 175.799 174.900 -0.094 0.000 0.983 742 G CA 0.450 45.437 45.100 -0.189 0.000 0.676 742 G HN 0.688 nan 8.290 nan 0.000 0.528 743 C N -0.020 119.249 119.300 -0.051 0.000 3.336 743 C HA 0.364 4.822 4.460 -0.004 0.000 0.291 743 C C 0.987 175.971 174.990 -0.009 0.000 1.363 743 C CA -0.689 58.340 59.018 0.018 0.000 1.737 743 C CB -0.548 27.240 27.740 0.079 0.000 2.274 743 C HN 0.567 nan 8.230 nan 0.000 0.663 744 N N 2.545 121.201 118.700 -0.073 0.000 2.508 744 N HA 0.145 4.883 4.740 -0.004 0.000 0.253 744 N C 1.028 176.406 175.510 -0.220 0.000 1.145 744 N CA -0.134 52.846 53.050 -0.118 0.000 0.973 744 N CB 0.162 38.633 38.487 -0.028 0.000 1.305 744 N HN 0.641 nan 8.380 nan 0.000 0.506 745 I N -0.738 119.515 120.570 -0.528 0.000 2.916 745 I HA -0.042 4.126 4.170 -0.004 0.000 0.267 745 I C 0.229 176.064 176.117 -0.470 0.000 1.263 745 I CA 1.132 62.082 61.300 -0.582 0.000 1.471 745 I CB -0.352 37.077 38.000 -0.952 0.000 1.089 745 I HN 0.178 nan 8.210 nan 0.000 0.468 746 F N 0.524 120.307 119.950 -0.278 0.000 2.654 746 F HA 0.212 4.737 4.527 -0.004 0.000 0.303 746 F C 1.637 177.328 175.800 -0.182 0.000 1.099 746 F CA -0.515 57.090 58.000 -0.659 0.000 1.270 746 F CB -0.118 38.272 39.000 -1.017 0.000 1.024 746 F HN -0.011 nan 8.300 nan 0.000 0.548 747 D N 1.110 121.621 120.400 0.185 0.000 2.172 747 D HA -0.242 4.395 4.640 -0.004 0.000 0.196 747 D C 2.263 178.677 176.300 0.190 0.000 0.999 747 D CA 1.686 55.771 54.000 0.141 0.000 0.856 747 D CB -0.125 40.731 40.800 0.093 0.000 0.934 747 D HN 0.422 nan 8.370 nan 0.000 0.453 748 H N -1.492 117.708 119.070 0.215 0.000 2.555 748 H HA 0.014 4.568 4.556 -0.004 0.000 0.269 748 H C 0.325 175.878 175.328 0.376 0.000 0.988 748 H CA -0.156 56.039 56.048 0.245 0.000 1.178 748 H CB -0.997 28.902 29.762 0.228 0.000 1.373 748 H HN 0.034 nan 8.280 nan 0.000 0.588 749 F N 3.226 123.023 119.950 -0.255 0.000 2.545 749 F HA 0.081 4.606 4.527 -0.004 0.000 0.348 749 F C 1.401 177.202 175.800 0.001 0.000 1.163 749 F CA -0.473 57.461 58.000 -0.109 0.000 1.331 749 F CB 0.571 39.589 39.000 0.030 0.000 1.138 749 F HN 0.146 nan 8.300 nan 0.000 0.602 750 S N 2.769 118.555 115.700 0.144 0.000 2.589 750 S HA 0.221 4.689 4.470 -0.004 0.000 0.265 750 S C 1.311 175.995 174.600 0.140 0.000 1.342 750 S CA -0.622 57.635 58.200 0.095 0.000 1.005 750 S CB 0.698 63.924 63.200 0.043 0.000 0.909 750 S HN 0.657 nan 8.310 nan 0.000 0.555 751 R N 0.777 121.330 120.500 0.088 0.000 2.105 751 R HA -0.121 4.217 4.340 -0.004 0.000 0.239 751 R C 2.417 178.799 176.300 0.136 0.000 1.135 751 R CA 1.836 57.995 56.100 0.098 0.000 0.967 751 R CB -0.371 29.959 30.300 0.050 0.000 0.861 751 R HN 0.811 nan 8.270 nan 0.000 0.442 752 K N 0.600 121.057 120.400 0.094 0.000 2.026 752 K HA -0.174 4.144 4.320 -0.004 0.000 0.208 752 K C 1.218 177.872 176.600 0.090 0.000 1.048 752 K CA 1.975 58.307 56.287 0.075 0.000 0.929 752 K CB 0.050 32.575 32.500 0.042 0.000 0.713 752 K HN 0.049 nan 8.250 nan 0.000 0.439 753 D N -0.528 119.937 120.400 0.108 0.000 2.183 753 D HA -0.142 4.496 4.640 -0.004 0.000 0.203 753 D C 1.645 178.092 176.300 0.245 0.000 0.969 753 D CA 0.771 54.845 54.000 0.124 0.000 0.842 753 D CB -0.217 40.589 40.800 0.010 0.000 0.957 753 D HN 0.273 nan 8.370 nan 0.000 0.484 754 Y N 1.373 121.773 120.300 0.167 0.000 2.145 754 Y HA -0.246 4.302 4.550 -0.004 0.000 0.286 754 Y C 2.442 178.330 175.900 -0.020 0.000 1.145 754 Y CA 1.689 59.825 58.100 0.060 0.000 1.148 754 Y CB -0.046 38.448 38.460 0.057 0.000 0.981 754 Y HN -0.147 nan 8.280 nan 0.000 0.507 755 Q N 0.632 120.520 119.800 0.147 0.000 2.119 755 Q HA -0.181 4.156 4.340 -0.004 0.000 0.201 755 Q C 2.396 178.375 176.000 -0.034 0.000 0.972 755 Q CA 1.845 57.682 55.803 0.056 0.000 0.847 755 Q CB -0.351 28.443 28.738 0.093 0.000 0.903 755 Q HN 0.488 nan 8.270 nan 0.000 0.433 756 R N -0.913 119.571 120.500 -0.027 0.000 2.081 756 R HA -0.155 4.183 4.340 -0.004 0.000 0.235 756 R C 2.033 178.253 176.300 -0.133 0.000 1.131 756 R CA 1.656 57.723 56.100 -0.054 0.000 0.960 756 R CB -0.245 30.041 30.300 -0.024 0.000 0.856 756 R HN 0.360 nan 8.270 nan 0.000 0.436 757 M N 0.339 119.796 119.600 -0.237 0.000 2.099 757 M HA -0.070 4.408 4.480 -0.004 0.000 0.262 757 M C 1.623 177.705 176.300 -0.362 0.000 1.067 757 M CA 1.605 56.643 55.300 -0.437 0.000 1.124 757 M CB -0.286 31.782 32.600 -0.887 0.000 1.353 757 M HN 0.208 nan 8.290 nan 0.000 0.410 758 L N 0.375 121.398 121.223 -0.332 0.000 2.131 758 L HA -0.175 4.163 4.340 -0.004 0.000 0.210 758 L C 1.911 178.763 176.870 -0.031 0.000 1.092 758 L CA 1.601 56.375 54.840 -0.111 0.000 0.759 758 L CB -1.151 40.857 42.059 -0.085 0.000 0.903 758 L HN 0.298 nan 8.230 nan 0.000 0.435 759 D N -0.894 119.452 120.400 -0.091 0.000 2.149 759 D HA -0.101 4.536 4.640 -0.004 0.000 0.201 759 D C 2.409 178.629 176.300 -0.133 0.000 0.972 759 D CA 0.921 54.854 54.000 -0.111 0.000 0.835 759 D CB -0.032 40.725 40.800 -0.071 0.000 0.966 759 D HN 0.232 nan 8.370 nan 0.000 0.476 760 L N 0.001 121.156 121.223 -0.113 0.000 2.027 760 L HA -0.118 4.220 4.340 -0.004 0.000 0.206 760 L C 2.552 179.368 176.870 -0.091 0.000 1.074 760 L CA 0.852 55.637 54.840 -0.090 0.000 0.745 760 L CB -0.242 41.763 42.059 -0.091 0.000 0.898 760 L HN 0.012 nan 8.230 nan 0.000 0.433 761 M N -1.085 118.471 119.600 -0.074 0.000 2.108 761 M HA -0.248 4.230 4.480 -0.004 0.000 0.261 761 M C 2.467 178.716 176.300 -0.085 0.000 1.066 761 M CA 1.634 56.946 55.300 0.020 0.000 1.107 761 M CB -0.435 32.273 32.600 0.180 0.000 1.356 761 M HN 0.158 nan 8.290 nan 0.000 0.406 762 R N 0.681 120.929 120.500 -0.419 0.000 2.070 762 R HA -0.183 4.155 4.340 -0.004 0.000 0.233 762 R C 1.548 177.594 176.300 -0.424 0.000 1.137 762 R CA 2.150 57.692 56.100 -0.930 0.000 0.945 762 R CB -0.296 29.309 30.300 -1.157 0.000 0.845 762 R HN 0.323 nan 8.270 nan 0.000 0.430 763 D N 0.427 120.662 120.400 -0.273 0.000 2.144 763 D HA -0.153 4.485 4.640 -0.004 0.000 0.199 763 D C 1.985 178.199 176.300 -0.144 0.000 0.984 763 D CA 1.285 55.178 54.000 -0.180 0.000 0.834 763 D CB -0.158 40.580 40.800 -0.104 0.000 0.955 763 D HN 0.376 nan 8.370 nan 0.000 0.465 764 I N 0.545 121.061 120.570 -0.090 0.000 2.286 764 I HA -0.169 3.998 4.170 -0.004 0.000 0.245 764 I C 2.374 178.475 176.117 -0.027 0.000 1.104 764 I CA 0.622 61.898 61.300 -0.040 0.000 1.397 764 I CB -0.054 37.946 38.000 -0.000 0.000 1.072 764 I HN -0.070 nan 8.210 nan 0.000 0.417 765 I N 0.462 121.029 120.570 -0.005 0.000 2.315 765 I HA -0.259 3.908 4.170 -0.004 0.000 0.248 765 I C 2.381 178.515 176.117 0.027 0.000 1.117 765 I CA 1.249 62.594 61.300 0.075 0.000 1.404 765 I CB -0.173 37.925 38.000 0.162 0.000 1.071 765 I HN 0.203 nan 8.210 nan 0.000 0.419 766 L N 0.594 121.765 121.223 -0.087 0.000 2.191 766 L HA -0.167 4.171 4.340 -0.004 0.000 0.212 766 L C 2.676 179.422 176.870 -0.207 0.000 1.103 766 L CA 0.978 55.736 54.840 -0.136 0.000 0.769 766 L CB -0.547 41.386 42.059 -0.210 0.000 0.908 766 L HN 0.234 nan 8.230 nan 0.000 0.438 767 A N -0.287 122.383 122.820 -0.250 0.000 2.172 767 A HA -0.147 4.171 4.320 -0.004 0.000 0.216 767 A C 2.220 179.817 177.584 0.022 0.000 1.154 767 A CA 1.629 53.520 52.037 -0.244 0.000 0.701 767 A CB -0.756 18.179 19.000 -0.109 0.000 0.789 767 A HN 0.515 nan 8.150 nan 0.000 0.465 768 T N -2.414 112.173 114.554 0.055 0.000 3.160 768 T HA 0.012 4.360 4.350 -0.004 0.000 0.257 768 T C 0.407 175.210 174.700 0.172 0.000 1.147 768 T CA 0.449 62.627 62.100 0.130 0.000 1.064 768 T CB -0.344 68.648 68.868 0.206 0.000 0.949 768 T HN 0.311 nan 8.240 nan 0.000 0.526 769 D N 1.137 121.629 120.400 0.153 0.000 2.317 769 D HA 0.114 4.752 4.640 -0.004 0.000 0.252 769 D C 1.096 177.521 176.300 0.209 0.000 1.174 769 D CA -0.798 53.304 54.000 0.170 0.000 0.866 769 D CB 1.195 42.078 40.800 0.139 0.000 1.127 769 D HN 0.063 nan 8.370 nan 0.000 0.467 770 L N 5.298 126.635 121.223 0.190 0.000 2.129 770 L HA -0.159 4.179 4.340 -0.004 0.000 0.212 770 L C 1.982 178.975 176.870 0.205 0.000 1.087 770 L CA 2.431 57.394 54.840 0.205 0.000 0.757 770 L CB -0.712 41.447 42.059 0.166 0.000 0.896 770 L HN 0.535 nan 8.230 nan 0.000 0.434 771 A N -1.445 121.472 122.820 0.162 0.000 1.940 771 A HA -0.293 4.025 4.320 -0.004 0.000 0.219 771 A C 2.402 180.071 177.584 0.141 0.000 1.176 771 A CA 1.774 53.886 52.037 0.125 0.000 0.631 771 A CB -1.063 17.998 19.000 0.102 0.000 0.814 771 A HN 0.758 nan 8.150 nan 0.000 0.446 772 H N -1.323 117.809 119.070 0.104 0.000 2.357 772 H HA -0.199 4.355 4.556 -0.005 0.000 0.301 772 H C 2.095 177.500 175.328 0.128 0.000 1.082 772 H CA 2.185 58.292 56.048 0.099 0.000 1.342 772 H CB -0.351 29.470 29.762 0.097 0.000 1.389 772 H HN 0.710 nan 8.280 nan 0.000 0.511 773 H N 0.736 119.907 119.070 0.168 0.000 2.319 773 H HA -0.091 4.462 4.556 -0.004 0.000 0.299 773 H C 2.606 177.989 175.328 0.093 0.000 1.092 773 H CA 1.972 58.102 56.048 0.136 0.000 1.302 773 H CB -0.468 29.388 29.762 0.156 0.000 1.373 773 H HN 0.278 nan 8.280 nan 0.000 0.497 774 L N -0.258 120.946 121.223 -0.032 0.000 2.131 774 L HA -0.150 4.188 4.340 -0.004 0.000 0.210 774 L C 2.740 179.567 176.870 -0.071 0.000 1.092 774 L CA 1.385 56.165 54.840 -0.099 0.000 0.759 774 L CB -0.335 41.710 42.059 -0.022 0.000 0.903 774 L HN 0.292 nan 8.230 nan 0.000 0.435 775 R N 0.387 120.838 120.500 -0.082 0.000 2.090 775 R HA -0.080 4.258 4.340 -0.004 0.000 0.228 775 R C 2.097 178.332 176.300 -0.108 0.000 1.110 775 R CA 1.476 57.522 56.100 -0.090 0.000 0.973 775 R CB -0.230 30.002 30.300 -0.115 0.000 0.869 775 R HN 0.481 nan 8.270 nan 0.000 0.440 776 I N -2.768 117.698 120.570 -0.173 0.000 3.793 776 I HA 0.084 4.251 4.170 -0.004 0.000 0.315 776 I C 1.514 177.574 176.117 -0.095 0.000 1.275 776 I CA 0.151 61.369 61.300 -0.137 0.000 1.214 776 I CB -0.129 37.769 38.000 -0.170 0.000 1.018 776 I HN -0.102 nan 8.210 nan 0.000 0.439 777 F N 2.786 122.580 119.950 -0.259 0.000 2.120 777 F HA -0.208 4.316 4.527 -0.004 0.000 0.300 777 F C 2.340 178.062 175.800 -0.129 0.000 1.095 777 F CA 1.896 59.742 58.000 -0.256 0.000 1.249 777 F CB -0.136 38.690 39.000 -0.289 0.000 0.995 777 F HN -0.026 nan 8.300 nan 0.000 0.480 778 K N -0.259 120.098 120.400 -0.072 0.000 2.148 778 K HA -0.150 4.168 4.320 -0.004 0.000 0.204 778 K C 1.718 178.226 176.600 -0.153 0.000 1.050 778 K CA 1.336 57.550 56.287 -0.121 0.000 0.942 778 K CB -0.244 32.247 32.500 -0.015 0.000 0.724 778 K HN 0.325 nan 8.250 nan 0.000 0.446 779 D N 0.932 121.260 120.400 -0.121 0.000 2.183 779 D HA -0.102 4.536 4.640 -0.004 0.000 0.203 779 D C 1.937 178.156 176.300 -0.135 0.000 0.969 779 D CA 0.839 54.784 54.000 -0.090 0.000 0.842 779 D CB 0.067 40.838 40.800 -0.048 0.000 0.957 779 D HN 0.158 nan 8.370 nan 0.000 0.484 780 L N 0.664 121.766 121.223 -0.203 0.000 2.056 780 L HA -0.170 4.167 4.340 -0.004 0.000 0.207 780 L C 2.577 179.274 176.870 -0.287 0.000 1.078 780 L CA 1.038 55.741 54.840 -0.228 0.000 0.749 780 L CB -0.295 41.611 42.059 -0.254 0.000 0.901 780 L HN -0.035 nan 8.230 nan 0.000 0.433 781 Q N -0.198 119.363 119.800 -0.399 0.000 2.119 781 Q HA -0.249 4.088 4.340 -0.004 0.000 0.201 781 Q C 2.198 178.086 176.000 -0.187 0.000 0.972 781 Q CA 1.395 57.002 55.803 -0.327 0.000 0.847 781 Q CB -0.021 28.502 28.738 -0.358 0.000 0.903 781 Q HN 0.351 nan 8.270 nan 0.000 0.433 782 K N 0.722 121.031 120.400 -0.152 0.000 2.057 782 K HA -0.131 4.187 4.320 -0.004 0.000 0.206 782 K C 2.091 178.640 176.600 -0.085 0.000 1.050 782 K CA 1.075 57.309 56.287 -0.089 0.000 0.935 782 K CB -0.041 32.426 32.500 -0.055 0.000 0.715 782 K HN 0.152 nan 8.250 nan 0.000 0.439 783 M N -0.046 119.472 119.600 -0.137 0.000 2.117 783 M HA -0.137 4.341 4.480 -0.004 0.000 0.262 783 M C 1.941 178.139 176.300 -0.170 0.000 1.065 783 M CA 1.829 56.987 55.300 -0.237 0.000 1.114 783 M CB -0.070 32.293 32.600 -0.395 0.000 1.361 783 M HN 0.211 nan 8.290 nan 0.000 0.408 784 A N -0.013 122.718 122.820 -0.148 0.000 1.930 784 A HA -0.208 4.110 4.320 -0.004 0.000 0.217 784 A C 1.957 179.489 177.584 -0.086 0.000 1.175 784 A CA 1.864 53.829 52.037 -0.120 0.000 0.627 784 A CB -0.832 18.090 19.000 -0.130 0.000 0.815 784 A HN 0.740 nan 8.150 nan 0.000 0.443 785 E N 0.273 120.425 120.200 -0.080 0.000 2.047 785 E HA -0.152 4.195 4.350 -0.004 0.000 0.191 785 E C 1.908 178.490 176.600 -0.030 0.000 0.987 785 E CA 2.042 58.410 56.400 -0.053 0.000 0.799 785 E CB -0.188 29.482 29.700 -0.051 0.000 0.752 785 E HN 0.518 nan 8.360 nan 0.000 0.449 786 V N -2.297 117.608 119.914 -0.015 0.000 2.788 786 V HA 0.302 4.420 4.120 -0.004 0.000 0.251 786 V C 0.894 177.005 176.094 0.028 0.000 1.068 786 V CA 0.659 62.967 62.300 0.014 0.000 1.090 786 V CB -0.381 31.468 31.823 0.044 0.000 0.710 786 V HN 0.388 nan 8.190 nan 0.000 0.467 787 G N -0.761 108.051 108.800 0.021 0.000 2.906 787 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.686 787 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.686 787 G C -0.847 174.124 174.900 0.119 0.000 1.170 787 G CA -0.274 44.851 45.100 0.041 0.000 0.775 787 G HN 0.904 nan 8.290 nan 0.000 0.630 788 Y N 2.071 122.360 120.300 -0.019 0.000 2.717 788 Y HA 0.418 4.965 4.550 -0.004 0.000 0.330 788 Y C 0.352 176.384 175.900 0.221 0.000 1.217 788 Y CA 0.794 58.940 58.100 0.076 0.000 1.506 788 Y CB 1.123 39.579 38.460 -0.007 0.000 1.268 788 Y HN 0.577 nan 8.280 nan 0.000 0.561 789 D N 5.231 125.474 120.400 -0.261 0.000 2.462 789 D HA 0.236 4.874 4.640 -0.004 0.000 0.245 789 D C 0.954 176.924 176.300 -0.550 0.000 1.122 789 D CA -0.018 53.776 54.000 -0.342 0.000 0.864 789 D CB 0.958 41.558 40.800 -0.334 0.000 1.098 789 D HN 0.792 nan 8.370 nan 0.000 0.541 790 R N 3.278 123.586 120.500 -0.320 0.000 2.200 790 R HA -0.130 4.208 4.340 -0.004 0.000 0.234 790 R C 1.117 177.492 176.300 0.125 0.000 1.127 790 R CA 1.316 57.393 56.100 -0.039 0.000 0.989 790 R CB -1.012 29.354 30.300 0.110 0.000 0.869 790 R HN 0.472 nan 8.270 nan 0.000 0.459 791 N N 0.561 119.245 118.700 -0.027 0.000 2.336 791 N HA -0.041 4.696 4.740 -0.004 0.000 0.189 791 N C -0.472 174.994 175.510 -0.075 0.000 1.113 791 N CA 0.023 53.056 53.050 -0.027 0.000 0.858 791 N CB 0.188 38.644 38.487 -0.052 0.000 0.970 791 N HN 0.402 nan 8.380 nan 0.000 0.471 792 N N 1.657 120.280 118.700 -0.129 0.000 2.462 792 N HA 0.049 4.787 4.740 -0.004 0.000 0.242 792 N C 0.914 176.428 175.510 0.008 0.000 1.010 792 N CA -0.038 52.894 53.050 -0.198 0.000 0.939 792 N CB 1.275 39.387 38.487 -0.625 0.000 1.127 792 N HN -0.006 nan 8.380 nan 0.000 0.509 793 K N 2.797 123.190 120.400 -0.011 0.000 2.103 793 K HA -0.207 4.111 4.320 -0.004 0.000 0.207 793 K C 1.490 178.165 176.600 0.126 0.000 1.048 793 K CA 1.370 57.668 56.287 0.019 0.000 0.930 793 K CB 0.168 32.649 32.500 -0.032 0.000 0.716 793 K HN 0.640 nan 8.250 nan 0.000 0.444 794 Q N -0.304 119.556 119.800 0.099 0.000 2.124 794 Q HA -0.193 4.144 4.340 -0.004 0.000 0.202 794 Q C 1.736 177.902 176.000 0.276 0.000 0.977 794 Q CA 1.491 57.387 55.803 0.154 0.000 0.850 794 Q CB -0.056 28.754 28.738 0.119 0.000 0.901 794 Q HN 0.602 nan 8.270 nan 0.000 0.429 795 H N -1.199 117.935 119.070 0.106 0.000 2.387 795 H HA -0.127 4.427 4.556 -0.004 0.000 0.299 795 H C 2.003 177.515 175.328 0.307 0.000 1.090 795 H CA 1.074 57.202 56.048 0.135 0.000 1.332 795 H CB 0.102 29.780 29.762 -0.141 0.000 1.386 795 H HN 0.451 nan 8.280 nan 0.000 0.516 796 H N 0.638 119.905 119.070 0.327 0.000 2.321 796 H HA -0.076 4.478 4.556 -0.004 0.000 0.300 796 H C 2.423 177.886 175.328 0.225 0.000 1.087 796 H CA 1.042 57.278 56.048 0.313 0.000 1.319 796 H CB 0.174 30.064 29.762 0.214 0.000 1.379 796 H HN 0.341 nan 8.280 nan 0.000 0.501 797 R N 0.392 121.074 120.500 0.304 0.000 2.081 797 R HA -0.094 4.244 4.340 -0.004 0.000 0.235 797 R C 2.660 179.071 176.300 0.185 0.000 1.131 797 R CA 0.916 57.138 56.100 0.202 0.000 0.960 797 R CB -0.241 30.153 30.300 0.157 0.000 0.856 797 R HN 0.227 nan 8.270 nan 0.000 0.436 798 L N 0.360 121.696 121.223 0.188 0.000 2.017 798 L HA -0.193 4.144 4.340 -0.004 0.000 0.208 798 L C 2.431 179.382 176.870 0.136 0.000 1.073 798 L CA 0.711 55.639 54.840 0.146 0.000 0.745 798 L CB -0.476 41.645 42.059 0.102 0.000 0.894 798 L HN 0.182 nan 8.230 nan 0.000 0.432 799 L N -0.089 121.228 121.223 0.157 0.000 2.042 799 L HA -0.213 4.125 4.340 -0.004 0.000 0.210 799 L C 2.327 179.251 176.870 0.089 0.000 1.076 799 L CA 1.701 56.600 54.840 0.099 0.000 0.749 799 L CB -0.485 41.608 42.059 0.057 0.000 0.893 799 L HN 0.107 nan 8.230 nan 0.000 0.432 800 L N -1.631 119.664 121.223 0.121 0.000 2.042 800 L HA -0.313 4.025 4.340 -0.004 0.000 0.210 800 L C 2.618 179.542 176.870 0.091 0.000 1.076 800 L CA 1.613 56.515 54.840 0.104 0.000 0.749 800 L CB -0.731 41.398 42.059 0.117 0.000 0.893 800 L HN 0.395 nan 8.230 nan 0.000 0.432 801 C N -0.693 118.679 119.300 0.119 0.000 2.432 801 C HA -0.170 4.287 4.460 -0.004 0.000 0.277 801 C C 2.705 177.773 174.990 0.130 0.000 1.249 801 C CA 0.544 59.647 59.018 0.143 0.000 1.725 801 C CB -0.762 27.125 27.740 0.244 0.000 2.028 801 C HN 0.489 nan 8.230 nan 0.000 0.477 802 L N 0.656 121.950 121.223 0.119 0.000 2.046 802 L HA -0.075 4.263 4.340 -0.004 0.000 0.208 802 L C 2.282 179.165 176.870 0.021 0.000 1.077 802 L CA 1.826 56.716 54.840 0.084 0.000 0.747 802 L CB -0.698 41.404 42.059 0.072 0.000 0.896 802 L HN 0.310 nan 8.230 nan 0.000 0.432 803 L N -1.455 119.783 121.223 0.024 0.000 2.046 803 L HA -0.219 4.119 4.340 -0.004 0.000 0.208 803 L C 2.562 179.452 176.870 0.034 0.000 1.077 803 L CA 1.481 56.329 54.840 0.013 0.000 0.747 803 L CB -0.591 41.470 42.059 0.003 0.000 0.896 803 L HN 0.399 nan 8.230 nan 0.000 0.432 804 M N -0.051 119.564 119.600 0.025 0.000 2.086 804 M HA -0.178 4.300 4.480 -0.004 0.000 0.261 804 M C 2.208 178.487 176.300 -0.035 0.000 1.067 804 M CA 2.125 57.421 55.300 -0.007 0.000 1.116 804 M CB -0.647 31.950 32.600 -0.006 0.000 1.348 804 M HN 0.050 nan 8.290 nan 0.000 0.407 805 T N -0.667 113.868 114.554 -0.030 0.000 2.833 805 T HA -0.117 4.231 4.350 -0.004 0.000 0.269 805 T C 2.000 176.635 174.700 -0.109 0.000 1.054 805 T CA 1.611 63.662 62.100 -0.081 0.000 1.135 805 T CB -0.511 68.256 68.868 -0.169 0.000 0.869 805 T HN 0.542 nan 8.240 nan 0.000 0.466 806 S N -0.083 115.559 115.700 -0.096 0.000 2.368 806 S HA -0.134 4.333 4.470 -0.004 0.000 0.225 806 S C 2.305 176.944 174.600 0.066 0.000 1.030 806 S CA 1.197 59.345 58.200 -0.086 0.000 0.999 806 S CB -0.711 62.510 63.200 0.035 0.000 0.844 806 S HN 0.671 nan 8.310 nan 0.000 0.459 807 C N 0.947 120.325 119.300 0.130 0.000 2.466 807 C HA 0.034 4.492 4.460 -0.004 0.000 0.278 807 C C 2.442 177.396 174.990 -0.060 0.000 1.288 807 C CA 0.720 59.824 59.018 0.143 0.000 1.722 807 C CB -1.440 26.386 27.740 0.144 0.000 2.017 807 C HN 0.664 nan 8.230 nan 0.000 0.488 808 D N 0.684 121.044 120.400 -0.067 0.000 2.182 808 D HA -0.084 4.554 4.640 -0.004 0.000 0.201 808 D C 1.504 177.880 176.300 0.126 0.000 0.986 808 D CA 1.089 55.090 54.000 0.002 0.000 0.847 808 D CB -0.137 40.666 40.800 0.005 0.000 0.942 808 D HN 0.440 nan 8.370 nan 0.000 0.467 809 L N 0.118 121.384 121.223 0.072 0.000 2.700 809 L HA 0.153 4.491 4.340 -0.004 0.000 0.234 809 L C 1.888 178.781 176.870 0.037 0.000 1.156 809 L CA 0.176 55.099 54.840 0.138 0.000 0.946 809 L CB 0.053 42.240 42.059 0.213 0.000 1.216 809 L HN -0.009 nan 8.230 nan 0.000 0.493 810 S N -1.506 114.077 115.700 -0.196 0.000 2.465 810 S HA -0.200 4.268 4.470 -0.004 0.000 0.241 810 S C 1.310 175.710 174.600 -0.334 0.000 1.000 810 S CA 1.023 58.873 58.200 -0.584 0.000 0.964 810 S CB -0.254 62.198 63.200 -1.247 0.000 0.763 810 S HN 0.411 nan 8.310 nan 0.000 0.512 811 D N 1.560 121.882 120.400 -0.131 0.000 2.263 811 D HA -0.072 4.566 4.640 -0.004 0.000 0.208 811 D C 1.777 178.024 176.300 -0.089 0.000 0.971 811 D CA 0.876 54.829 54.000 -0.078 0.000 0.867 811 D CB -0.171 40.630 40.800 0.001 0.000 0.929 811 D HN 0.479 nan 8.370 nan 0.000 0.492 812 Q N -0.275 119.473 119.800 -0.087 0.000 2.472 812 Q HA -0.030 4.307 4.340 -0.004 0.000 0.208 812 Q C 1.859 177.739 176.000 -0.201 0.000 0.958 812 Q CA 0.666 56.425 55.803 -0.074 0.000 0.932 812 Q CB -0.247 28.489 28.738 -0.002 0.000 1.007 812 Q HN 0.409 nan 8.270 nan 0.000 0.508 813 T N -2.738 111.634 114.554 -0.303 0.000 3.086 813 T HA 0.153 4.500 4.350 -0.004 0.000 0.250 813 T C 0.798 175.407 174.700 -0.152 0.000 1.074 813 T CA -0.285 61.619 62.100 -0.327 0.000 0.988 813 T CB 0.418 69.020 68.868 -0.443 0.000 0.988 813 T HN -0.150 nan 8.240 nan 0.000 0.530 814 K N 1.285 121.621 120.400 -0.105 0.000 2.836 814 K HA 0.631 4.949 4.320 -0.004 0.000 0.300 814 K C 1.105 177.682 176.600 -0.040 0.000 1.004 814 K CA -0.442 55.813 56.287 -0.053 0.000 1.140 814 K CB -0.460 32.001 32.500 -0.065 0.000 1.458 814 K HN 0.241 nan 8.250 nan 0.000 0.550 815 G N -0.461 108.316 108.800 -0.038 0.000 2.588 815 G HA2 -0.016 3.941 3.960 -0.004 0.000 0.281 815 G HA3 -0.016 3.941 3.960 -0.004 0.000 0.281 815 G C 0.570 175.446 174.900 -0.040 0.000 1.236 815 G CA -0.509 44.583 45.100 -0.014 0.000 0.969 815 G HN 0.713 nan 8.290 nan 0.000 0.504 816 W N 0.678 121.833 121.300 -0.242 0.000 2.338 816 W HA -0.183 4.474 4.660 -0.004 0.000 0.304 816 W C 2.402 178.733 176.519 -0.314 0.000 1.212 816 W CA 2.432 59.538 57.345 -0.399 0.000 1.264 816 W CB -0.180 28.835 29.460 -0.741 0.000 1.142 816 W HN 0.603 nan 8.180 nan 0.000 0.512 817 K N 0.602 120.752 120.400 -0.417 0.000 2.103 817 K HA -0.187 4.130 4.320 -0.004 0.000 0.207 817 K C 1.756 178.096 176.600 -0.434 0.000 1.048 817 K CA 2.385 58.392 56.287 -0.466 0.000 0.930 817 K CB -1.574 30.794 32.500 -0.219 0.000 0.716 817 K HN 0.335 nan 8.250 nan 0.000 0.444 818 T N -0.305 114.063 114.554 -0.310 0.000 2.770 818 T HA -0.119 4.229 4.350 -0.004 0.000 0.263 818 T C 2.243 176.787 174.700 -0.259 0.000 1.039 818 T CA 1.769 63.727 62.100 -0.236 0.000 1.142 818 T CB -0.448 68.326 68.868 -0.156 0.000 0.868 818 T HN 0.646 nan 8.240 nan 0.000 0.435 819 T N 1.645 116.029 114.554 -0.284 0.000 2.788 819 T HA -0.125 4.223 4.350 -0.004 0.000 0.268 819 T C 2.161 176.694 174.700 -0.278 0.000 1.044 819 T CA 1.020 63.008 62.100 -0.186 0.000 1.139 819 T CB -0.219 68.623 68.868 -0.044 0.000 0.867 819 T HN 0.123 nan 8.240 nan 0.000 0.454 820 R N 0.586 120.634 120.500 -0.754 0.000 2.066 820 R HA -0.043 4.295 4.340 -0.004 0.000 0.232 820 R C 2.404 178.482 176.300 -0.370 0.000 1.131 820 R CA 1.798 57.431 56.100 -0.778 0.000 0.955 820 R CB -0.530 28.924 30.300 -1.410 0.000 0.851 820 R HN 0.265 nan 8.270 nan 0.000 0.432 821 K N 0.745 120.932 120.400 -0.355 0.000 2.026 821 K HA -0.084 4.234 4.320 -0.004 0.000 0.208 821 K C 1.985 178.479 176.600 -0.177 0.000 1.048 821 K CA 1.297 57.446 56.287 -0.230 0.000 0.929 821 K CB -0.487 31.892 32.500 -0.202 0.000 0.713 821 K HN 0.109 nan 8.250 nan 0.000 0.439 822 I N 1.063 121.529 120.570 -0.172 0.000 2.361 822 I HA -0.148 4.019 4.170 -0.004 0.000 0.251 822 I C 2.111 178.050 176.117 -0.297 0.000 1.133 822 I CA 1.355 62.550 61.300 -0.176 0.000 1.413 822 I CB -0.884 37.038 38.000 -0.130 0.000 1.073 822 I HN 0.261 nan 8.210 nan 0.000 0.424 823 A N -0.379 122.325 122.820 -0.194 0.000 1.902 823 A HA -0.249 4.069 4.320 -0.004 0.000 0.217 823 A C 2.389 179.905 177.584 -0.113 0.000 1.181 823 A CA 1.770 53.721 52.037 -0.144 0.000 0.623 823 A CB -0.673 18.388 19.000 0.101 0.000 0.818 823 A HN 0.511 nan 8.150 nan 0.000 0.443 824 E N 0.021 120.156 120.200 -0.109 0.000 2.077 824 E HA -0.185 4.163 4.350 -0.004 0.000 0.193 824 E C 1.921 178.421 176.600 -0.167 0.000 0.989 824 E CA 1.300 57.641 56.400 -0.099 0.000 0.800 824 E CB -0.215 29.427 29.700 -0.098 0.000 0.746 824 E HN 0.651 nan 8.360 nan 0.000 0.452 825 L N 0.261 121.359 121.223 -0.210 0.000 2.027 825 L HA -0.145 4.193 4.340 -0.004 0.000 0.206 825 L C 2.717 179.353 176.870 -0.390 0.000 1.074 825 L CA 0.505 55.218 54.840 -0.211 0.000 0.745 825 L CB -0.416 41.580 42.059 -0.104 0.000 0.898 825 L HN 0.237 nan 8.230 nan 0.000 0.433 826 I N -0.720 119.433 120.570 -0.695 0.000 2.226 826 I HA -0.308 3.860 4.170 -0.004 0.000 0.245 826 I C 2.279 177.612 176.117 -1.307 0.000 1.100 826 I CA 1.726 62.326 61.300 -1.167 0.000 1.374 826 I CB -0.284 36.751 38.000 -1.609 0.000 1.057 826 I HN 0.090 nan 8.210 nan 0.000 0.413 827 Y N 0.390 120.160 120.300 -0.883 0.000 2.373 827 Y HA -0.153 4.394 4.550 -0.004 0.000 0.293 827 Y C 2.520 177.901 175.900 -0.865 0.000 1.129 827 Y CA 1.428 58.909 58.100 -1.031 0.000 1.226 827 Y CB -0.410 37.424 38.460 -1.044 0.000 1.000 827 Y HN 0.147 nan 8.280 nan 0.000 0.549 828 K N 0.765 120.949 120.400 -0.361 0.000 2.097 828 K HA -0.214 4.104 4.320 -0.004 0.000 0.206 828 K C 1.702 178.246 176.600 -0.092 0.000 1.049 828 K CA 1.665 57.871 56.287 -0.136 0.000 0.933 828 K CB -0.025 32.428 32.500 -0.078 0.000 0.717 828 K HN 0.382 nan 8.250 nan 0.000 0.442 829 E N -0.428 119.670 120.200 -0.170 0.000 2.046 829 E HA -0.139 4.208 4.350 -0.004 0.000 0.190 829 E C 1.967 178.633 176.600 0.111 0.000 0.982 829 E CA 0.915 57.296 56.400 -0.032 0.000 0.800 829 E CB -0.072 29.608 29.700 -0.033 0.000 0.756 829 E HN 0.224 nan 8.360 nan 0.000 0.449 830 F N 0.441 120.260 119.950 -0.219 0.000 2.095 830 F HA -0.175 4.350 4.527 -0.002 0.000 0.298 830 F C 2.116 177.968 175.800 0.086 0.000 1.104 830 F CA 1.064 58.983 58.000 -0.136 0.000 1.232 830 F CB -1.122 37.725 39.000 -0.254 0.000 0.987 830 F HN 0.065 nan 8.300 nan 0.000 0.475 831 F N -0.594 119.491 119.950 0.225 0.000 2.234 831 F HA -0.185 4.339 4.527 -0.005 0.000 0.299 831 F C 2.487 178.325 175.800 0.063 0.000 1.087 831 F CA 0.667 58.744 58.000 0.128 0.000 1.340 831 F CB -0.567 38.503 39.000 0.116 0.000 1.031 831 F HN -0.133 nan 8.300 nan 0.000 0.500 832 S N -0.201 115.632 115.700 0.222 0.000 2.368 832 S HA -0.254 4.214 4.470 -0.004 0.000 0.224 832 S C 1.895 176.507 174.600 0.018 0.000 1.029 832 S CA 1.136 59.397 58.200 0.100 0.000 0.988 832 S CB -0.393 62.841 63.200 0.058 0.000 0.838 832 S HN 0.425 nan 8.310 nan 0.000 0.462 833 Q N 0.819 120.608 119.800 -0.017 0.000 2.079 833 Q HA -0.092 4.246 4.340 -0.004 0.000 0.200 833 Q C 2.250 178.204 176.000 -0.077 0.000 0.974 833 Q CA 1.509 57.195 55.803 -0.194 0.000 0.840 833 Q CB -0.566 28.039 28.738 -0.222 0.000 0.898 833 Q HN 0.563 nan 8.270 nan 0.000 0.430 834 G N 0.734 109.566 108.800 0.053 0.000 2.440 834 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.218 834 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.218 834 G C 0.946 175.885 174.900 0.065 0.000 1.154 834 G CA 1.108 46.257 45.100 0.082 0.000 0.767 834 G HN 0.391 nan 8.290 nan 0.000 0.552 835 D N 0.466 120.904 120.400 0.064 0.000 2.144 835 D HA -0.061 4.576 4.640 -0.004 0.000 0.199 835 D C 2.625 178.957 176.300 0.054 0.000 0.984 835 D CA 0.459 54.490 54.000 0.050 0.000 0.834 835 D CB -0.269 40.562 40.800 0.051 0.000 0.955 835 D HN 0.311 nan 8.370 nan 0.000 0.465 836 L N 0.656 121.905 121.223 0.043 0.000 2.093 836 L HA -0.129 4.208 4.340 -0.004 0.000 0.208 836 L C 2.300 179.275 176.870 0.175 0.000 1.085 836 L CA 1.058 55.953 54.840 0.092 0.000 0.755 836 L CB -0.297 41.785 42.059 0.038 0.000 0.904 836 L HN 0.007 nan 8.230 nan 0.000 0.435 837 E N 0.176 120.483 120.200 0.178 0.000 2.072 837 E HA -0.207 4.141 4.350 -0.004 0.000 0.191 837 E C 2.168 178.832 176.600 0.105 0.000 0.985 837 E CA 0.984 57.498 56.400 0.190 0.000 0.801 837 E CB 0.051 29.855 29.700 0.173 0.000 0.750 837 E HN 0.413 nan 8.360 nan 0.000 0.452 838 K N 0.557 121.003 120.400 0.076 0.000 2.057 838 K HA -0.095 4.223 4.320 -0.004 0.000 0.207 838 K C 2.140 178.768 176.600 0.048 0.000 1.049 838 K CA 1.094 57.411 56.287 0.050 0.000 0.931 838 K CB -0.113 32.408 32.500 0.036 0.000 0.714 838 K HN 0.038 nan 8.250 nan 0.000 0.440 839 A N 0.818 123.673 122.820 0.057 0.000 2.121 839 A HA -0.078 4.240 4.320 -0.004 0.000 0.218 839 A C 1.850 179.464 177.584 0.050 0.000 1.154 839 A CA 1.151 53.218 52.037 0.051 0.000 0.679 839 A CB -0.386 18.648 19.000 0.057 0.000 0.795 839 A HN 0.213 nan 8.150 nan 0.000 0.458 840 M N -1.411 118.226 119.600 0.061 0.000 2.561 840 M HA 0.181 4.659 4.480 -0.004 0.000 0.238 840 M C 1.284 177.600 176.300 0.027 0.000 1.131 840 M CA 0.794 56.121 55.300 0.044 0.000 1.046 840 M CB 0.334 32.965 32.600 0.051 0.000 1.532 840 M HN 0.581 nan 8.290 nan 0.000 0.497 841 G N 1.338 110.155 108.800 0.029 0.000 2.132 841 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.234 841 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.234 841 G C -0.347 174.564 174.900 0.018 0.000 0.989 841 G CA -0.039 45.072 45.100 0.019 0.000 0.676 841 G HN 0.552 nan 8.290 nan 0.000 0.522 842 N N -0.474 118.242 118.700 0.028 0.000 2.485 842 N HA 0.758 5.496 4.740 -0.004 0.000 0.280 842 N C 0.253 175.780 175.510 0.030 0.000 1.205 842 N CA -0.175 52.891 53.050 0.027 0.000 0.959 842 N CB 0.645 39.151 38.487 0.033 0.000 1.206 842 N HN 0.495 nan 8.380 nan 0.000 0.545 843 R N 1.791 122.305 120.500 0.024 0.000 2.239 843 R HA 0.358 4.696 4.340 -0.004 0.000 0.332 843 R C -2.482 173.835 176.300 0.028 0.000 0.988 843 R CA -1.639 54.474 56.100 0.022 0.000 0.859 843 R CB -0.533 29.776 30.300 0.014 0.000 1.148 843 R HN 0.507 nan 8.270 nan 0.000 0.482 844 P HA 0.207 nan 4.420 nan 0.000 0.272 844 P C -0.243 177.074 177.300 0.027 0.000 1.230 844 P CA -0.428 62.696 63.100 0.038 0.000 0.788 844 P CB 0.616 32.346 31.700 0.050 0.000 0.949 845 M N 0.627 120.238 119.600 0.019 0.000 2.245 845 M HA 0.081 4.558 4.480 -0.004 0.000 0.330 845 M C 2.163 178.483 176.300 0.034 0.000 1.098 845 M CA 0.478 55.786 55.300 0.014 0.000 1.172 845 M CB 0.083 32.677 32.600 -0.010 0.000 1.467 845 M HN 0.591 nan 8.290 nan 0.000 0.454 846 E N 3.164 123.387 120.200 0.039 0.000 2.086 846 E HA -0.253 4.095 4.350 -0.004 0.000 0.200 846 E C 1.615 178.280 176.600 0.108 0.000 1.012 846 E CA 2.509 58.943 56.400 0.057 0.000 0.812 846 E CB -1.124 28.607 29.700 0.051 0.000 0.743 846 E HN 0.885 nan 8.360 nan 0.000 0.453 847 M N -1.464 118.214 119.600 0.129 0.000 2.539 847 M HA 0.080 4.557 4.480 -0.004 0.000 0.261 847 M C 1.657 178.188 176.300 0.384 0.000 1.069 847 M CA 1.619 57.069 55.300 0.250 0.000 1.081 847 M CB 0.085 32.811 32.600 0.211 0.000 1.412 847 M HN 0.222 nan 8.290 nan 0.000 0.482 848 M N -0.556 119.185 119.600 0.236 0.000 2.382 848 M HA 0.265 4.743 4.480 -0.004 0.000 0.247 848 M C -0.182 176.292 176.300 0.289 0.000 1.104 848 M CA 0.234 55.707 55.300 0.289 0.000 1.030 848 M CB -0.485 32.157 32.600 0.071 0.000 1.424 848 M HN 0.173 nan 8.290 nan 0.000 0.486 849 D N 2.206 122.685 120.400 0.131 0.000 2.359 849 D HA 0.158 4.796 4.640 -0.004 0.000 0.230 849 D C 1.218 177.328 176.300 -0.316 0.000 1.118 849 D CA -0.066 53.908 54.000 -0.043 0.000 0.844 849 D CB 1.152 41.939 40.800 -0.021 0.000 1.059 849 D HN 0.314 nan 8.370 nan 0.000 0.493 850 R N 2.683 122.817 120.500 -0.610 0.000 2.293 850 R HA -0.050 4.287 4.340 -0.004 0.000 0.219 850 R C 0.623 176.652 176.300 -0.452 0.000 1.091 850 R CA 1.075 56.561 56.100 -1.023 0.000 1.004 850 R CB -0.016 29.801 30.300 -0.806 0.000 0.865 850 R HN 0.364 nan 8.270 nan 0.000 0.469 851 E N 0.531 120.582 120.200 -0.248 0.000 2.474 851 E HA 0.040 4.387 4.350 -0.004 0.000 0.194 851 E C 0.877 177.424 176.600 -0.088 0.000 1.041 851 E CA 0.354 56.675 56.400 -0.132 0.000 0.874 851 E CB 0.460 30.110 29.700 -0.084 0.000 0.914 851 E HN 0.441 nan 8.360 nan 0.000 0.498 852 K N 0.156 120.502 120.400 -0.091 0.000 2.462 852 K HA 0.236 4.553 4.320 -0.004 0.000 0.201 852 K C 0.579 177.187 176.600 0.012 0.000 1.268 852 K CA 0.027 56.297 56.287 -0.029 0.000 0.933 852 K CB 0.922 33.415 32.500 -0.011 0.000 1.162 852 K HN -0.104 nan 8.250 nan 0.000 0.527 853 A N 1.579 124.399 122.820 0.000 0.000 2.488 853 A HA 0.062 4.379 4.320 -0.004 0.000 0.249 853 A C -1.078 176.578 177.584 0.120 0.000 1.083 853 A CA 0.392 52.480 52.037 0.086 0.000 0.768 853 A CB -0.224 18.899 19.000 0.205 0.000 1.017 853 A HN 0.307 nan 8.150 nan 0.000 0.496 854 Y N 4.215 124.502 120.300 -0.021 0.000 2.575 854 Y HA 0.368 4.915 4.550 -0.004 0.000 0.326 854 Y C 0.806 176.648 175.900 -0.097 0.000 0.979 854 Y CA -1.361 56.721 58.100 -0.030 0.000 1.286 854 Y CB 0.185 38.644 38.460 -0.002 0.000 1.093 854 Y HN 0.673 nan 8.280 nan 0.000 0.501 855 I N 6.343 126.625 120.570 -0.480 0.000 2.143 855 I HA -0.303 3.865 4.170 -0.004 0.000 0.245 855 I C -0.758 174.949 176.117 -0.683 0.000 1.068 855 I CA 1.568 62.453 61.300 -0.691 0.000 1.326 855 I CB -1.179 36.430 38.000 -0.652 0.000 1.028 855 I HN 0.479 nan 8.210 nan 0.000 0.412 856 P HA -0.168 nan 4.420 nan 0.000 0.215 856 P C 1.456 178.607 177.300 -0.248 0.000 1.157 856 P CA 1.369 64.246 63.100 -0.370 0.000 0.868 856 P CB -0.038 31.535 31.700 -0.211 0.000 0.788 857 E N -0.594 119.521 120.200 -0.143 0.000 2.106 857 E HA -0.090 4.257 4.350 -0.004 0.000 0.192 857 E C 2.122 178.718 176.600 -0.008 0.000 0.984 857 E CA 0.914 57.347 56.400 0.054 0.000 0.806 857 E CB -0.770 29.071 29.700 0.235 0.000 0.750 857 E HN 0.310 nan 8.360 nan 0.000 0.458 858 L N 0.859 122.035 121.223 -0.079 0.000 2.093 858 L HA -0.194 4.143 4.340 -0.004 0.000 0.208 858 L C 2.591 179.443 176.870 -0.029 0.000 1.085 858 L CA 0.931 55.764 54.840 -0.011 0.000 0.755 858 L CB -0.307 41.754 42.059 0.003 0.000 0.904 858 L HN 0.056 nan 8.230 nan 0.000 0.435 859 Q N -0.050 119.585 119.800 -0.275 0.000 2.079 859 Q HA -0.107 4.230 4.340 -0.004 0.000 0.200 859 Q C 2.332 178.240 176.000 -0.154 0.000 0.974 859 Q CA 1.456 57.028 55.803 -0.384 0.000 0.840 859 Q CB -0.137 27.760 28.738 -1.401 0.000 0.898 859 Q HN 0.554 nan 8.270 nan 0.000 0.430 860 I N 0.235 120.734 120.570 -0.118 0.000 2.226 860 I HA -0.273 3.895 4.170 -0.004 0.000 0.245 860 I C 2.583 178.730 176.117 0.049 0.000 1.100 860 I CA 1.128 62.442 61.300 0.023 0.000 1.374 860 I CB -0.356 37.686 38.000 0.070 0.000 1.057 860 I HN 0.132 nan 8.210 nan 0.000 0.413 861 S N 0.858 116.616 115.700 0.098 0.000 2.359 861 S HA -0.251 4.216 4.470 -0.004 0.000 0.224 861 S C 2.102 176.844 174.600 0.236 0.000 1.035 861 S CA 1.550 59.870 58.200 0.200 0.000 1.018 861 S CB -0.485 62.847 63.200 0.220 0.000 0.876 861 S HN 0.456 nan 8.310 nan 0.000 0.448 862 F N 2.053 122.038 119.950 0.058 0.000 2.126 862 F HA -0.076 4.448 4.527 -0.004 0.000 0.299 862 F C 2.091 177.918 175.800 0.046 0.000 1.096 862 F CA 1.716 59.745 58.000 0.049 0.000 1.255 862 F CB -0.489 38.506 39.000 -0.009 0.000 0.997 862 F HN 0.203 nan 8.300 nan 0.000 0.479 863 M N 0.319 119.797 119.600 -0.203 0.000 2.086 863 M HA -0.179 4.298 4.480 -0.004 0.000 0.261 863 M C 2.173 178.359 176.300 -0.191 0.000 1.067 863 M CA 1.716 56.850 55.300 -0.276 0.000 1.116 863 M CB -1.335 31.230 32.600 -0.058 0.000 1.348 863 M HN 0.271 nan 8.290 nan 0.000 0.407 864 E N -1.152 118.963 120.200 -0.140 0.000 2.107 864 E HA -0.166 4.182 4.350 -0.004 0.000 0.191 864 E C 1.900 178.337 176.600 -0.271 0.000 0.982 864 E CA 0.776 57.053 56.400 -0.206 0.000 0.809 864 E CB 0.026 29.556 29.700 -0.284 0.000 0.756 864 E HN 0.579 nan 8.360 nan 0.000 0.459 865 H N -1.001 118.039 119.070 -0.050 0.000 2.547 865 H HA 0.166 4.721 4.556 -0.003 0.000 0.272 865 H C 1.748 177.020 175.328 -0.093 0.000 0.971 865 H CA 0.706 56.720 56.048 -0.056 0.000 1.245 865 H CB 0.822 30.574 29.762 -0.017 0.000 1.440 865 H HN 0.160 nan 8.280 nan 0.000 0.540 866 I N -0.838 119.710 120.570 -0.036 0.000 3.623 866 I HA 0.110 4.277 4.170 -0.004 0.000 0.253 866 I C 2.480 178.489 176.117 -0.179 0.000 1.144 866 I CA 0.626 61.878 61.300 -0.080 0.000 1.461 866 I CB -0.191 37.818 38.000 0.014 0.000 1.575 866 I HN -0.014 nan 8.210 nan 0.000 0.445 867 A N 1.348 123.898 122.820 -0.450 0.000 1.845 867 A HA -0.206 4.112 4.320 -0.004 0.000 0.215 867 A C 2.334 179.950 177.584 0.053 0.000 1.195 867 A CA 1.876 53.758 52.037 -0.259 0.000 0.616 867 A CB -0.770 17.933 19.000 -0.496 0.000 0.832 867 A HN 0.324 nan 8.150 nan 0.000 0.443 868 M N -0.718 118.894 119.600 0.019 0.000 2.108 868 M HA -0.116 4.361 4.480 -0.004 0.000 0.261 868 M C -0.614 175.861 176.300 0.292 0.000 1.066 868 M CA 1.984 57.400 55.300 0.194 0.000 1.107 868 M CB -1.229 31.440 32.600 0.115 0.000 1.356 868 M HN 0.203 nan 8.290 nan 0.000 0.406 869 P HA -0.106 nan 4.420 nan 0.000 0.217 869 P C 1.348 178.801 177.300 0.256 0.000 1.150 869 P CA 1.266 64.503 63.100 0.229 0.000 0.832 869 P CB -0.112 31.689 31.700 0.168 0.000 0.787 870 I N -2.412 118.246 120.570 0.147 0.000 2.202 870 I HA -0.253 3.915 4.170 -0.004 0.000 0.242 870 I C 1.939 177.966 176.117 -0.149 0.000 1.091 870 I CA 1.581 62.870 61.300 -0.018 0.000 1.368 870 I CB -0.540 37.278 38.000 -0.304 0.000 1.058 870 I HN -0.042 nan 8.210 nan 0.000 0.410 871 Y N 0.414 120.798 120.300 0.139 0.000 2.516 871 Y HA -0.156 4.392 4.550 -0.004 0.000 0.291 871 Y C 2.406 178.390 175.900 0.141 0.000 1.131 871 Y CA 0.718 58.910 58.100 0.153 0.000 1.281 871 Y CB -0.190 38.368 38.460 0.165 0.000 1.013 871 Y HN 0.037 nan 8.280 nan 0.000 0.554 872 K N 1.101 121.610 120.400 0.182 0.000 2.025 872 K HA -0.106 4.212 4.320 -0.004 0.000 0.207 872 K C 1.720 178.270 176.600 -0.083 0.000 1.049 872 K CA 1.396 57.573 56.287 -0.182 0.000 0.933 872 K CB -0.699 31.689 32.500 -0.186 0.000 0.714 872 K HN 0.283 nan 8.250 nan 0.000 0.438 873 L N 0.350 121.570 121.223 -0.004 0.000 2.012 873 L HA -0.189 4.149 4.340 -0.004 0.000 0.210 873 L C 2.350 179.224 176.870 0.005 0.000 1.073 873 L CA 0.961 55.785 54.840 -0.026 0.000 0.748 873 L CB -0.533 41.514 42.059 -0.020 0.000 0.891 873 L HN 0.241 nan 8.230 nan 0.000 0.431 874 L N -0.222 121.031 121.223 0.050 0.000 2.079 874 L HA -0.269 4.069 4.340 -0.004 0.000 0.210 874 L C 2.558 179.533 176.870 0.176 0.000 1.081 874 L CA 1.768 56.688 54.840 0.133 0.000 0.752 874 L CB -0.603 41.519 42.059 0.105 0.000 0.896 874 L HN 0.310 nan 8.230 nan 0.000 0.433 875 Q N -1.157 118.698 119.800 0.092 0.000 2.123 875 Q HA -0.196 4.141 4.340 -0.004 0.000 0.199 875 Q C 1.533 177.536 176.000 0.005 0.000 0.966 875 Q CA 1.622 57.460 55.803 0.059 0.000 0.845 875 Q CB 0.019 28.749 28.738 -0.012 0.000 0.907 875 Q HN 0.525 nan 8.270 nan 0.000 0.439 876 D N 0.338 120.713 120.400 -0.042 0.000 2.178 876 D HA -0.109 4.529 4.640 -0.004 0.000 0.202 876 D C 1.808 178.047 176.300 -0.103 0.000 0.974 876 D CA 0.855 54.812 54.000 -0.072 0.000 0.841 876 D CB 0.094 40.841 40.800 -0.088 0.000 0.953 876 D HN 0.324 nan 8.370 nan 0.000 0.478 877 L N -1.204 119.942 121.223 -0.128 0.000 2.202 877 L HA 0.056 4.394 4.340 -0.004 0.000 0.205 877 L C 0.134 176.606 176.870 -0.664 0.000 1.083 877 L CA 0.507 55.115 54.840 -0.387 0.000 0.790 877 L CB 0.176 41.977 42.059 -0.429 0.000 0.942 877 L HN -0.143 nan 8.230 nan 0.000 0.452 878 F N -1.035 118.847 119.950 -0.114 0.000 2.513 878 F HA 0.346 4.870 4.527 -0.004 0.000 0.358 878 F C -1.800 173.980 175.800 -0.033 0.000 1.118 878 F CA -2.108 55.831 58.000 -0.101 0.000 1.037 878 F CB 0.735 39.639 39.000 -0.160 0.000 1.276 878 F HN -0.288 nan 8.300 nan 0.000 0.446 879 P HA -0.207 nan 4.420 nan 0.000 0.217 879 P C 1.045 178.413 177.300 0.113 0.000 1.151 879 P CA 1.703 64.854 63.100 0.085 0.000 0.849 879 P CB 0.197 31.933 31.700 0.060 0.000 0.787 880 K N -0.955 119.532 120.400 0.145 0.000 2.515 880 K HA 0.079 4.396 4.320 -0.004 0.000 0.196 880 K C 1.622 178.329 176.600 0.178 0.000 1.038 880 K CA 0.794 57.173 56.287 0.152 0.000 0.967 880 K CB -0.221 32.367 32.500 0.146 0.000 0.780 880 K HN 0.099 nan 8.250 nan 0.000 0.483 881 A N 0.647 123.556 122.820 0.148 0.000 2.275 881 A HA 0.273 4.591 4.320 -0.004 0.000 0.212 881 A C 2.031 179.658 177.584 0.071 0.000 1.201 881 A CA 0.543 52.627 52.037 0.079 0.000 0.843 881 A CB -0.128 18.930 19.000 0.097 0.000 0.873 881 A HN 0.239 nan 8.150 nan 0.000 0.492 882 A N 1.517 124.395 122.820 0.097 0.000 1.908 882 A HA -0.228 4.089 4.320 -0.004 0.000 0.218 882 A C 1.935 179.581 177.584 0.103 0.000 1.181 882 A CA 1.715 53.821 52.037 0.114 0.000 0.627 882 A CB -0.576 18.482 19.000 0.096 0.000 0.818 882 A HN 0.771 nan 8.150 nan 0.000 0.445 883 E N 0.096 120.328 120.200 0.054 0.000 2.265 883 E HA -0.159 4.189 4.350 -0.004 0.000 0.196 883 E C 1.771 178.330 176.600 -0.069 0.000 0.996 883 E CA 1.171 57.581 56.400 0.017 0.000 0.832 883 E CB -0.443 29.289 29.700 0.054 0.000 0.756 883 E HN 0.636 nan 8.360 nan 0.000 0.491 884 L N -0.205 120.937 121.223 -0.136 0.000 2.023 884 L HA -0.118 4.220 4.340 -0.004 0.000 0.205 884 L C 2.685 179.459 176.870 -0.160 0.000 1.073 884 L CA 1.354 56.050 54.840 -0.240 0.000 0.745 884 L CB -0.666 41.242 42.059 -0.252 0.000 0.900 884 L HN 0.149 nan 8.230 nan 0.000 0.435 885 Y N 1.296 121.550 120.300 -0.077 0.000 2.165 885 Y HA -0.253 4.295 4.550 -0.004 0.000 0.286 885 Y C 2.586 178.463 175.900 -0.039 0.000 1.155 885 Y CA 1.523 59.620 58.100 -0.006 0.000 1.164 885 Y CB -0.113 38.384 38.460 0.061 0.000 0.978 885 Y HN 0.159 nan 8.280 nan 0.000 0.513 886 E N 0.472 120.623 120.200 -0.082 0.000 2.058 886 E HA -0.231 4.117 4.350 -0.004 0.000 0.194 886 E C 2.277 178.765 176.600 -0.186 0.000 0.997 886 E CA 1.577 57.893 56.400 -0.140 0.000 0.801 886 E CB -0.363 29.329 29.700 -0.014 0.000 0.746 886 E HN 0.588 nan 8.360 nan 0.000 0.450 887 R N 0.456 120.863 120.500 -0.155 0.000 2.075 887 R HA -0.062 4.276 4.340 -0.004 0.000 0.232 887 R C 2.554 178.762 176.300 -0.154 0.000 1.126 887 R CA 1.033 57.056 56.100 -0.128 0.000 0.963 887 R CB -0.409 29.819 30.300 -0.121 0.000 0.858 887 R HN 0.033 nan 8.270 nan 0.000 0.435 888 V N 1.186 120.950 119.914 -0.251 0.000 2.343 888 V HA -0.240 3.878 4.120 -0.004 0.000 0.247 888 V C 2.500 178.479 176.094 -0.192 0.000 1.051 888 V CA 1.968 64.134 62.300 -0.223 0.000 1.036 888 V CB -0.725 30.936 31.823 -0.270 0.000 0.654 888 V HN 0.385 nan 8.190 nan 0.000 0.451 889 A N -0.387 122.228 122.820 -0.342 0.000 1.902 889 A HA -0.200 4.117 4.320 -0.004 0.000 0.217 889 A C 2.495 179.989 177.584 -0.151 0.000 1.181 889 A CA 2.218 54.075 52.037 -0.299 0.000 0.623 889 A CB -0.700 18.024 19.000 -0.460 0.000 0.818 889 A HN 0.502 nan 8.150 nan 0.000 0.443 890 S N 0.641 116.260 115.700 -0.135 0.000 2.356 890 S HA -0.162 4.306 4.470 -0.004 0.000 0.223 890 S C 1.901 176.486 174.600 -0.024 0.000 1.032 890 S CA 1.328 59.465 58.200 -0.105 0.000 1.005 890 S CB -0.484 62.675 63.200 -0.069 0.000 0.867 890 S HN 0.660 nan 8.310 nan 0.000 0.449 891 N N 1.191 119.953 118.700 0.104 0.000 2.223 891 N HA -0.117 4.621 4.740 -0.004 0.000 0.185 891 N C 1.792 177.480 175.510 0.297 0.000 1.016 891 N CA 0.770 53.985 53.050 0.275 0.000 0.863 891 N CB -0.333 38.301 38.487 0.245 0.000 0.983 891 N HN 0.442 nan 8.380 nan 0.000 0.429 892 R N 1.401 122.020 120.500 0.198 0.000 2.081 892 R HA -0.092 4.246 4.340 -0.004 0.000 0.235 892 R C 1.466 177.863 176.300 0.162 0.000 1.131 892 R CA 1.124 57.364 56.100 0.234 0.000 0.960 892 R CB 0.089 30.437 30.300 0.080 0.000 0.856 892 R HN 0.075 nan 8.270 nan 0.000 0.436 893 E N 0.218 120.422 120.200 0.006 0.000 2.085 893 E HA -0.210 4.138 4.350 -0.004 0.000 0.194 893 E C 2.000 178.513 176.600 -0.145 0.000 0.994 893 E CA 1.167 57.510 56.400 -0.095 0.000 0.801 893 E CB -0.480 29.096 29.700 -0.208 0.000 0.743 893 E HN 0.544 nan 8.360 nan 0.000 0.453 894 H N -0.909 118.048 119.070 -0.188 0.000 2.352 894 H HA -0.149 4.405 4.556 -0.004 0.000 0.299 894 H C 2.018 177.071 175.328 -0.459 0.000 1.097 894 H CA 1.297 57.035 56.048 -0.517 0.000 1.311 894 H CB -0.497 28.752 29.762 -0.856 0.000 1.377 894 H HN 0.326 nan 8.280 nan 0.000 0.504 895 W N 0.918 122.259 121.300 0.069 0.000 2.374 895 W HA -0.184 4.474 4.660 -0.003 0.000 0.288 895 W C 2.809 179.352 176.519 0.040 0.000 1.218 895 W CA 1.701 59.115 57.345 0.115 0.000 1.245 895 W CB -0.245 29.319 29.460 0.174 0.000 1.126 895 W HN 0.254 nan 8.180 nan 0.000 0.545 896 T N -1.796 112.890 114.554 0.220 0.000 2.915 896 T HA -0.075 4.273 4.350 -0.004 0.000 0.269 896 T C 1.729 176.474 174.700 0.076 0.000 1.071 896 T CA 1.709 63.890 62.100 0.135 0.000 1.132 896 T CB -0.509 68.403 68.868 0.073 0.000 0.878 896 T HN 0.134 nan 8.240 nan 0.000 0.479 897 K N 0.522 120.922 120.400 -0.000 0.000 2.444 897 K HA 0.523 4.841 4.320 -0.004 0.000 0.193 897 K C 2.026 178.614 176.600 -0.020 0.000 1.024 897 K CA 0.680 56.942 56.287 -0.042 0.000 1.077 897 K CB -0.452 31.972 32.500 -0.127 0.000 0.833 897 K HN 0.456 nan 8.250 nan 0.000 0.517 898 V N 0.111 120.049 119.914 0.040 0.000 3.212 898 V HA 0.213 4.331 4.120 -0.004 0.000 0.244 898 V C 1.938 178.162 176.094 0.216 0.000 1.151 898 V CA 0.667 63.031 62.300 0.107 0.000 1.119 898 V CB 0.370 32.272 31.823 0.131 0.000 0.838 898 V HN 0.714 nan 8.190 nan 0.000 0.470 903 T N -0.621 114.106 114.554 0.287 0.000 2.975 903 T HA 0.760 5.108 4.350 -0.004 0.000 0.261 903 T C 0.941 175.762 174.700 0.201 0.000 0.984 903 T CA 1.009 63.251 62.100 0.236 0.000 0.911 903 T CB -0.762 68.157 68.868 0.085 0.000 1.127 903 T HN 1.879 nan 8.240 nan 0.000 0.514 904 I N 1.134 121.840 120.570 0.227 0.000 2.886 904 I HA 0.785 4.953 4.170 -0.004 0.000 0.299 904 I C 0.553 176.823 176.117 0.254 0.000 1.044 904 I CA -1.245 60.153 61.300 0.164 0.000 1.310 904 I CB 0.123 38.189 38.000 0.111 0.000 1.441 904 I HN 0.392 nan 8.210 nan 0.000 0.578 905 R N 2.378 122.968 120.500 0.149 0.000 2.532 905 R HA 0.667 5.004 4.340 -0.004 0.000 0.272 905 R C 0.851 177.177 176.300 0.045 0.000 1.032 905 R CA 0.581 56.763 56.100 0.137 0.000 1.089 905 R CB 1.068 31.397 30.300 0.047 0.000 1.098 905 R HN 1.864 nan 8.270 nan 0.000 0.526 906 G N 1.055 109.846 108.800 -0.016 0.000 2.569 906 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.259 906 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.259 906 G C -0.711 174.302 174.900 0.190 0.000 1.263 906 G CA -0.598 44.443 45.100 -0.098 0.000 0.928 906 G HN 0.407 nan 8.290 nan 0.000 0.572 907 L N 1.288 122.657 121.223 0.244 0.000 2.330 907 L HA 0.531 4.868 4.340 -0.004 0.000 0.271 907 L C -1.723 175.246 176.870 0.165 0.000 1.013 907 L CA -1.931 53.050 54.840 0.235 0.000 0.816 907 L CB 1.952 44.176 42.059 0.276 0.000 1.287 907 L HN 0.445 nan 8.230 nan 0.000 0.435 908 P HA 0.114 nan 4.420 nan 0.000 0.271 908 P C 0.515 177.882 177.300 0.111 0.000 1.238 908 P CA 0.064 63.255 63.100 0.153 0.000 0.794 908 P CB 0.568 32.403 31.700 0.225 0.000 0.959 909 S N 1.844 117.591 115.700 0.080 0.000 2.387 909 S HA -0.217 4.251 4.470 -0.004 0.000 0.230 909 S C 1.423 176.063 174.600 0.067 0.000 1.035 909 S CA 1.911 60.148 58.200 0.061 0.000 1.014 909 S CB -1.096 62.129 63.200 0.042 0.000 0.836 909 S HN 0.720 nan 8.310 nan 0.000 0.466 910 N N 0.433 119.179 118.700 0.076 0.000 2.398 910 N HA -0.040 4.697 4.740 -0.004 0.000 0.188 910 N C -0.165 175.389 175.510 0.073 0.000 1.122 910 N CA 0.703 53.795 53.050 0.069 0.000 0.866 910 N CB -0.949 37.581 38.487 0.071 0.000 0.970 910 N HN 0.601 nan 8.380 nan 0.000 0.462 911 N N -0.951 117.804 118.700 0.091 0.000 2.735 911 N HA -0.207 4.531 4.740 -0.004 0.000 0.248 911 N C -1.235 174.312 175.510 0.063 0.000 1.083 911 N CA 0.852 53.955 53.050 0.088 0.000 0.703 911 N CB -1.122 37.407 38.487 0.070 0.000 1.005 911 N HN 0.407 nan 8.380 nan 0.000 0.550 912 S N -0.432 115.317 115.700 0.081 0.000 2.542 912 S HA 0.695 5.163 4.470 -0.004 0.000 0.293 912 S C -0.223 174.386 174.600 0.014 0.000 1.089 912 S CA -0.726 57.497 58.200 0.039 0.000 0.961 912 S CB 1.352 64.582 63.200 0.049 0.000 1.062 912 S HN 0.179 nan 8.310 nan 0.000 0.483 913 L N 3.455 124.590 121.223 -0.146 0.000 3.014 913 L HA 0.357 4.695 4.340 -0.004 0.000 0.263 913 L C 1.915 178.477 176.870 -0.514 0.000 1.207 913 L CA 1.046 55.619 54.840 -0.445 0.000 1.017 913 L CB -0.488 41.383 42.059 -0.314 0.000 1.360 913 L HN 0.938 nan 8.230 nan 0.000 0.560 914 D N 0.396 120.655 120.400 -0.235 0.000 2.190 914 D HA -0.230 4.408 4.640 -0.004 0.000 0.200 914 D C 1.093 177.342 176.300 -0.084 0.000 0.992 914 D CA 1.579 55.501 54.000 -0.130 0.000 0.854 914 D CB -0.727 40.059 40.800 -0.023 0.000 0.936 914 D HN 0.334 nan 8.370 nan 0.000 0.462 915 F N 0.000 119.967 119.950 0.028 0.000 2.286 915 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 915 F CA 0.000 58.023 58.000 0.038 0.000 1.383 915 F CB 0.000 39.023 39.000 0.038 0.000 1.145 915 F HN 0.000 nan 8.300 nan 0.000 0.574