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 2nte_1_A DATA FIRST_RESID 568 DATA SEQUENCE GPLVLIGSGL SSEQQKMLSE LAVILKAKKY TEFDSTVTHV VVPGDAVQST DATA SEQUENCE LKCMLGILNG CWILKFEWVK ACLRRKVCEQ EEKYEIPEGP RRSRLNREQL DATA SEQUENCE LPKLFDGCYF YLWGTFKHHP KDNLIKLVTA GGGQILSRKP KPDSDVTQTI DATA SEQUENCE NTVAYHARPD SDQRFCTQYI IYEDLCNYHP ERVRQGKVWK APSSWFIDCV DATA SEQUENCE MSFELLPLDS 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 568 G HA2 0.000 nan 3.960 nan 0.000 0.244 568 G HA3 0.000 3.937 3.960 -0.038 0.000 0.244 568 G C 0.000 174.914 174.900 0.024 0.000 0.946 568 G CA 0.000 45.113 45.100 0.022 0.000 0.502 569 P HA 0.357 nan 4.420 nan 0.000 0.264 569 P C -0.035 177.262 177.300 -0.006 0.000 1.183 569 P CA -0.161 62.935 63.100 -0.006 0.000 0.763 569 P CB 0.424 32.113 31.700 -0.017 0.000 0.807 570 L N 2.295 123.506 121.223 -0.021 0.000 2.397 570 L HA 0.310 4.627 4.340 -0.038 0.000 0.271 570 L C -0.124 176.688 176.870 -0.096 0.000 1.148 570 L CA -0.536 54.286 54.840 -0.030 0.000 0.825 570 L CB 0.784 42.773 42.059 -0.116 0.000 1.117 570 L HN 0.123 nan 8.230 nan 0.000 0.456 571 V N 4.451 124.312 119.914 -0.087 0.000 2.447 571 V HA 0.336 4.433 4.120 -0.038 0.000 0.292 571 V C -0.287 175.721 176.094 -0.143 0.000 1.021 571 V CA -0.592 61.568 62.300 -0.234 0.000 0.850 571 V CB 1.829 33.471 31.823 -0.301 0.000 1.005 571 V HN 0.369 nan 8.190 nan 0.000 0.426 572 L N 5.367 126.491 121.223 -0.164 0.000 2.334 572 L HA 0.679 4.996 4.340 -0.038 0.000 0.275 572 L C -0.257 176.608 176.870 -0.008 0.000 1.036 572 L CA -0.469 54.354 54.840 -0.028 0.000 0.807 572 L CB 1.460 43.522 42.059 0.004 0.000 1.231 572 L HN 0.600 nan 8.230 nan 0.000 0.438 573 I N -0.414 120.209 120.570 0.089 0.000 2.841 573 I HA 0.676 4.823 4.170 -0.038 0.000 0.298 573 I C -0.494 175.719 176.117 0.159 0.000 1.304 573 I CA -0.389 60.989 61.300 0.130 0.000 1.019 573 I CB 2.386 40.482 38.000 0.161 0.000 1.282 573 I HN 0.624 nan 8.210 nan 0.000 0.432 574 G N 2.641 111.534 108.800 0.155 0.000 2.388 574 G HA2 0.542 4.479 3.960 -0.038 0.000 0.330 574 G HA3 0.542 4.479 3.960 -0.038 0.000 0.330 574 G C -1.425 173.555 174.900 0.133 0.000 1.142 574 G CA -0.368 44.826 45.100 0.156 0.000 0.908 574 G HN 0.448 nan 8.290 nan 0.000 0.473 575 S N 0.289 116.061 115.700 0.120 0.000 2.596 575 S HA 0.554 5.001 4.470 -0.038 0.000 0.318 575 S C 0.846 175.486 174.600 0.067 0.000 1.097 575 S CA 0.559 58.811 58.200 0.087 0.000 1.080 575 S CB 0.531 63.776 63.200 0.074 0.000 0.991 575 S HN 2.197 nan 8.310 nan 0.000 0.471 576 G N 3.828 112.657 108.800 0.048 0.000 2.147 576 G HA2 -0.184 3.753 3.960 -0.038 0.000 0.244 576 G HA3 -0.184 3.753 3.960 -0.038 0.000 0.244 576 G C -0.075 174.830 174.900 0.010 0.000 1.005 576 G CA 0.233 45.350 45.100 0.027 0.000 0.713 576 G HN 0.674 nan 8.290 nan 0.000 0.515 577 L N 1.204 122.436 121.223 0.015 0.000 2.418 577 L HA 0.513 4.830 4.340 -0.038 0.000 0.265 577 L C 1.584 178.425 176.870 -0.049 0.000 1.143 577 L CA -0.065 54.755 54.840 -0.032 0.000 0.809 577 L CB 1.169 43.237 42.059 0.014 0.000 1.124 577 L HN 0.469 nan 8.230 nan 0.000 0.456 578 S N 0.098 115.736 115.700 -0.103 0.000 2.617 578 S HA 0.071 4.519 4.470 -0.038 0.000 0.259 578 S C 1.214 175.784 174.600 -0.050 0.000 1.301 578 S CA -0.194 57.961 58.200 -0.075 0.000 0.984 578 S CB 1.231 64.371 63.200 -0.100 0.000 0.954 578 S HN 0.711 nan 8.310 nan 0.000 0.572 579 S N 0.268 115.950 115.700 -0.030 0.000 2.370 579 S HA -0.218 4.230 4.470 -0.038 0.000 0.226 579 S C 1.706 176.298 174.600 -0.014 0.000 1.033 579 S CA 1.332 59.525 58.200 -0.012 0.000 1.011 579 S CB -0.910 62.286 63.200 -0.006 0.000 0.852 579 S HN 0.892 nan 8.310 nan 0.000 0.457 580 E N 1.858 122.039 120.200 -0.033 0.000 2.077 580 E HA -0.168 4.159 4.350 -0.038 0.000 0.193 580 E C 2.170 178.757 176.600 -0.022 0.000 0.989 580 E CA 1.530 57.914 56.400 -0.026 0.000 0.800 580 E CB -0.564 29.111 29.700 -0.042 0.000 0.746 580 E HN 0.723 nan 8.360 nan 0.000 0.452 581 Q N -0.512 119.227 119.800 -0.103 0.000 2.084 581 Q HA -0.160 4.157 4.340 -0.038 0.000 0.202 581 Q C 2.322 178.381 176.000 0.098 0.000 0.978 581 Q CA 1.465 57.192 55.803 -0.125 0.000 0.844 581 Q CB -0.107 28.341 28.738 -0.484 0.000 0.898 581 Q HN 0.322 nan 8.270 nan 0.000 0.426 582 Q N 0.495 120.328 119.800 0.055 0.000 2.084 582 Q HA -0.143 4.174 4.340 -0.038 0.000 0.202 582 Q C 1.947 177.994 176.000 0.078 0.000 0.978 582 Q CA 1.034 56.887 55.803 0.083 0.000 0.844 582 Q CB -0.014 28.758 28.738 0.056 0.000 0.898 582 Q HN 0.214 nan 8.270 nan 0.000 0.426 583 K N 0.483 120.917 120.400 0.057 0.000 2.032 583 K HA -0.074 4.223 4.320 -0.038 0.000 0.209 583 K C 2.084 178.716 176.600 0.054 0.000 1.048 583 K CA 1.211 57.525 56.287 0.044 0.000 0.927 583 K CB -0.534 31.984 32.500 0.030 0.000 0.712 583 K HN 0.280 nan 8.250 nan 0.000 0.441 584 M N 0.101 119.757 119.600 0.095 0.000 2.175 584 M HA -0.134 4.323 4.480 -0.038 0.000 0.264 584 M C 2.113 178.452 176.300 0.065 0.000 1.063 584 M CA 0.967 56.331 55.300 0.106 0.000 1.119 584 M CB -0.277 32.468 32.600 0.240 0.000 1.377 584 M HN 0.006 nan 8.290 nan 0.000 0.415 585 L N -0.277 121.019 121.223 0.122 0.000 2.046 585 L HA -0.141 4.177 4.340 -0.038 0.000 0.208 585 L C 2.410 179.291 176.870 0.020 0.000 1.077 585 L CA 1.843 56.728 54.840 0.075 0.000 0.747 585 L CB -0.673 41.477 42.059 0.151 0.000 0.896 585 L HN 0.138 nan 8.230 nan 0.000 0.432 586 S N -0.710 115.008 115.700 0.029 0.000 2.368 586 S HA -0.249 4.198 4.470 -0.038 0.000 0.225 586 S C 1.847 176.435 174.600 -0.020 0.000 1.030 586 S CA 1.374 59.578 58.200 0.007 0.000 0.999 586 S CB -0.299 62.913 63.200 0.020 0.000 0.844 586 S HN 0.628 nan 8.310 nan 0.000 0.459 587 E N 0.641 120.828 120.200 -0.021 0.000 2.097 587 E HA -0.213 4.115 4.350 -0.038 0.000 0.196 587 E C 2.047 178.597 176.600 -0.082 0.000 1.000 587 E CA 1.193 57.566 56.400 -0.044 0.000 0.804 587 E CB -0.207 29.471 29.700 -0.036 0.000 0.740 587 E HN 0.337 nan 8.360 nan 0.000 0.454 588 L N 0.750 121.906 121.223 -0.112 0.000 2.056 588 L HA 0.010 4.327 4.340 -0.038 0.000 0.207 588 L C 2.300 179.079 176.870 -0.152 0.000 1.078 588 L CA 2.075 56.806 54.840 -0.181 0.000 0.749 588 L CB -0.848 41.047 42.059 -0.274 0.000 0.901 588 L HN 0.221 nan 8.230 nan 0.000 0.433 589 A N -0.702 122.055 122.820 -0.105 0.000 1.940 589 A HA -0.176 4.121 4.320 -0.038 0.000 0.219 589 A C 2.249 179.784 177.584 -0.083 0.000 1.176 589 A CA 2.386 54.368 52.037 -0.092 0.000 0.631 589 A CB -1.268 17.691 19.000 -0.069 0.000 0.814 589 A HN 0.453 nan 8.150 nan 0.000 0.446 590 V N -1.559 118.313 119.914 -0.070 0.000 2.295 590 V HA -0.236 3.862 4.120 -0.038 0.000 0.246 590 V C 2.288 178.339 176.094 -0.072 0.000 1.049 590 V CA 1.906 64.170 62.300 -0.059 0.000 1.024 590 V CB -1.071 30.724 31.823 -0.046 0.000 0.648 590 V HN 0.434 nan 8.190 nan 0.000 0.447 591 I N 0.266 120.780 120.570 -0.093 0.000 2.179 591 I HA -0.196 3.951 4.170 -0.038 0.000 0.242 591 I C 2.301 178.356 176.117 -0.104 0.000 1.088 591 I CA 1.780 63.018 61.300 -0.103 0.000 1.357 591 I CB -0.258 37.663 38.000 -0.133 0.000 1.051 591 I HN 0.236 nan 8.210 nan 0.000 0.409 592 L N 0.148 121.299 121.223 -0.121 0.000 2.599 592 L HA -0.015 4.302 4.340 -0.038 0.000 0.230 592 L C 0.993 177.814 176.870 -0.082 0.000 1.141 592 L CA 0.082 54.856 54.840 -0.110 0.000 0.877 592 L CB -0.420 41.557 42.059 -0.136 0.000 1.009 592 L HN 0.254 nan 8.230 nan 0.000 0.447 593 K N 0.375 120.733 120.400 -0.071 0.000 3.071 593 K HA -0.200 4.097 4.320 -0.038 0.000 0.265 593 K C -0.199 176.365 176.600 -0.061 0.000 1.060 593 K CA 0.638 56.891 56.287 -0.055 0.000 0.767 593 K CB -1.109 31.365 32.500 -0.043 0.000 1.241 593 K HN 0.412 nan 8.250 nan 0.000 0.486 594 A N 0.580 123.353 122.820 -0.079 0.000 2.313 594 A HA 0.728 5.025 4.320 -0.038 0.000 0.323 594 A C -0.471 177.045 177.584 -0.112 0.000 1.133 594 A CA -0.779 51.199 52.037 -0.099 0.000 0.847 594 A CB 0.778 19.706 19.000 -0.120 0.000 1.308 594 A HN 0.140 nan 8.150 nan 0.000 0.475 595 K N 0.927 121.223 120.400 -0.173 0.000 2.118 595 K HA 0.343 4.640 4.320 -0.038 0.000 0.264 595 K C -0.564 175.860 176.600 -0.293 0.000 1.000 595 K CA -0.205 55.929 56.287 -0.256 0.000 0.929 595 K CB 1.213 33.438 32.500 -0.458 0.000 1.021 595 K HN 0.649 nan 8.250 nan 0.000 0.463 596 K N 2.766 123.051 120.400 -0.193 0.000 2.502 596 K HA 0.249 4.546 4.320 -0.038 0.000 0.254 596 K C -1.256 175.391 176.600 0.077 0.000 0.947 596 K CA -0.522 55.706 56.287 -0.099 0.000 0.834 596 K CB 0.703 33.204 32.500 0.000 0.000 1.112 596 K HN 0.275 nan 8.250 nan 0.000 0.427 597 Y N 0.520 120.825 120.300 0.010 0.000 2.519 597 Y HA 0.231 4.758 4.550 -0.038 0.000 0.324 597 Y C 1.672 177.589 175.900 0.028 0.000 1.214 597 Y CA -1.028 57.076 58.100 0.006 0.000 1.260 597 Y CB 1.779 40.226 38.460 -0.021 0.000 1.311 597 Y HN 0.715 nan 8.280 nan 0.000 0.505 598 T N -3.668 111.007 114.554 0.201 0.000 2.975 598 T HA 0.267 4.594 4.350 -0.038 0.000 0.257 598 T C -0.043 174.723 174.700 0.111 0.000 1.003 598 T CA -0.009 62.167 62.100 0.127 0.000 0.932 598 T CB 0.391 69.307 68.868 0.080 0.000 1.087 598 T HN 0.311 nan 8.240 nan 0.000 0.512 599 E N 1.091 121.341 120.200 0.083 0.000 2.187 599 E HA 0.469 4.796 4.350 -0.038 0.000 0.268 599 E C -1.398 175.273 176.600 0.119 0.000 0.896 599 E CA -1.096 55.354 56.400 0.083 0.000 0.766 599 E CB 1.947 31.654 29.700 0.012 0.000 1.142 599 E HN 0.313 nan 8.360 nan 0.000 0.408 600 F N 2.070 122.056 119.950 0.061 0.000 2.518 600 F HA 0.131 4.636 4.527 -0.037 0.000 0.359 600 F C 0.384 176.221 175.800 0.062 0.000 1.118 600 F CA 0.856 58.903 58.000 0.077 0.000 1.287 600 F CB 0.561 39.590 39.000 0.048 0.000 1.132 600 F HN 0.239 nan 8.300 nan 0.000 0.587 601 D N 1.362 121.459 120.400 -0.504 0.000 2.602 601 D HA 0.146 4.763 4.640 -0.038 0.000 0.236 601 D C 0.274 176.350 176.300 -0.373 0.000 1.209 601 D CA -0.019 53.851 54.000 -0.215 0.000 0.831 601 D CB 2.160 42.896 40.800 -0.106 0.000 1.478 601 D HN 0.429 nan 8.370 nan 0.000 0.438 602 S N -0.260 115.410 115.700 -0.051 0.000 2.537 602 S HA -0.146 4.302 4.470 -0.038 0.000 0.240 602 S C 1.460 176.026 174.600 -0.057 0.000 0.981 602 S CA 1.603 59.807 58.200 0.006 0.000 0.948 602 S CB -0.634 62.599 63.200 0.056 0.000 0.759 602 S HN 0.553 nan 8.310 nan 0.000 0.531 603 T N -1.125 113.377 114.554 -0.087 0.000 3.081 603 T HA 0.270 4.597 4.350 -0.038 0.000 0.250 603 T C 0.504 175.144 174.700 -0.099 0.000 1.100 603 T CA -0.232 61.839 62.100 -0.048 0.000 1.038 603 T CB -0.495 68.385 68.868 0.020 0.000 0.962 603 T HN 0.161 nan 8.240 nan 0.000 0.516 604 V N 3.717 123.489 119.914 -0.237 0.000 2.599 604 V HA 0.177 4.275 4.120 -0.038 0.000 0.300 604 V C 1.876 177.924 176.094 -0.076 0.000 1.034 604 V CA 0.929 63.085 62.300 -0.241 0.000 1.115 604 V CB 0.790 32.277 31.823 -0.559 0.000 0.934 604 V HN 0.749 nan 8.190 nan 0.000 0.485 605 T N 0.901 115.479 114.554 0.039 0.000 3.000 605 T HA 0.188 4.515 4.350 -0.038 0.000 0.248 605 T C 0.334 175.091 174.700 0.096 0.000 1.034 605 T CA 0.191 62.363 62.100 0.121 0.000 1.060 605 T CB 0.096 69.139 68.868 0.291 0.000 0.983 605 T HN 0.663 nan 8.240 nan 0.000 0.482 606 H N 0.025 119.118 119.070 0.039 0.000 2.934 606 H HA 0.682 5.215 4.556 -0.038 0.000 0.340 606 H C -1.470 173.878 175.328 0.032 0.000 1.008 606 H CA -0.696 55.364 56.048 0.020 0.000 1.317 606 H CB 2.016 31.721 29.762 -0.095 0.000 1.670 606 H HN 0.039 nan 8.280 nan 0.000 0.516 607 V N 4.266 124.262 119.914 0.136 0.000 2.417 607 V HA 0.376 4.473 4.120 -0.038 0.000 0.291 607 V C -0.293 175.868 176.094 0.111 0.000 1.024 607 V CA -0.771 61.616 62.300 0.144 0.000 0.861 607 V CB 1.741 33.650 31.823 0.143 0.000 0.985 607 V HN 0.510 nan 8.190 nan 0.000 0.436 608 V N 5.815 125.821 119.914 0.153 0.000 2.435 608 V HA 0.568 4.665 4.120 -0.038 0.000 0.290 608 V C 0.065 176.274 176.094 0.193 0.000 1.030 608 V CA -0.565 61.846 62.300 0.185 0.000 0.881 608 V CB 1.793 33.777 31.823 0.268 0.000 0.983 608 V HN 0.748 nan 8.190 nan 0.000 0.445 609 V N 3.204 123.228 119.914 0.182 0.000 2.975 609 V HA 0.609 4.706 4.120 -0.038 0.000 0.318 609 V C -1.712 174.501 176.094 0.199 0.000 1.077 609 V CA -1.832 60.560 62.300 0.152 0.000 1.000 609 V CB 1.683 33.567 31.823 0.102 0.000 1.066 609 V HN 0.621 nan 8.190 nan 0.000 0.452 610 P HA 0.186 nan 4.420 nan 0.000 0.227 610 P C 0.632 177.991 177.300 0.098 0.000 1.161 610 P CA 1.365 64.500 63.100 0.058 0.000 0.788 610 P CB 0.458 32.145 31.700 -0.021 0.000 0.822 611 G N -0.200 108.667 108.800 0.112 0.000 3.291 611 G HA2 0.224 4.161 3.960 -0.038 0.000 0.173 611 G HA3 0.224 4.161 3.960 -0.038 0.000 0.173 611 G C -0.948 174.023 174.900 0.119 0.000 1.099 611 G CA 0.001 45.162 45.100 0.102 0.000 0.794 611 G HN -0.047 nan 8.290 nan 0.000 0.651 612 D N 0.077 120.528 120.400 0.086 0.000 2.623 612 D HA 0.569 5.186 4.640 -0.038 0.000 0.252 612 D C 0.122 176.455 176.300 0.055 0.000 1.294 612 D CA 0.041 54.088 54.000 0.079 0.000 0.824 612 D CB 0.330 41.170 40.800 0.067 0.000 1.070 612 D HN 0.542 nan 8.370 nan 0.000 0.487 613 A N -0.298 122.553 122.820 0.052 0.000 2.515 613 A HA 0.607 4.905 4.320 -0.038 0.000 0.298 613 A C -0.568 177.034 177.584 0.030 0.000 1.059 613 A CA -0.631 51.426 52.037 0.033 0.000 0.698 613 A CB 1.440 20.455 19.000 0.026 0.000 1.289 613 A HN -0.039 nan 8.150 nan 0.000 0.404 614 V N 2.574 122.496 119.914 0.014 0.000 2.843 614 V HA 0.122 4.219 4.120 -0.038 0.000 0.305 614 V C 0.076 176.173 176.094 0.005 0.000 1.065 614 V CA -0.029 62.274 62.300 0.004 0.000 1.116 614 V CB 1.037 32.849 31.823 -0.018 0.000 0.968 614 V HN 0.845 nan 8.190 nan 0.000 0.487 615 Q N 2.135 121.937 119.800 0.004 0.000 2.257 615 Q HA 0.285 4.602 4.340 -0.038 0.000 0.255 615 Q C 0.180 176.174 176.000 -0.010 0.000 0.920 615 Q CA -0.267 55.539 55.803 0.005 0.000 0.927 615 Q CB 1.550 30.297 28.738 0.015 0.000 1.229 615 Q HN 0.855 nan 8.270 nan 0.000 0.433 616 S N 0.776 116.473 115.700 -0.005 0.000 4.139 616 S HA 0.240 4.687 4.470 -0.038 0.000 0.215 616 S C 0.272 174.870 174.600 -0.003 0.000 1.390 616 S CA -0.547 57.647 58.200 -0.011 0.000 0.885 616 S CB -0.727 62.477 63.200 0.006 0.000 1.560 616 S HN 0.572 nan 8.310 nan 0.000 0.449 617 T N -1.022 113.522 114.554 -0.017 0.000 2.916 617 T HA 0.556 4.883 4.350 -0.038 0.000 0.292 617 T C 0.619 175.292 174.700 -0.045 0.000 1.064 617 T CA -0.999 61.093 62.100 -0.013 0.000 1.011 617 T CB 1.182 70.050 68.868 -0.000 0.000 1.152 617 T HN 0.160 nan 8.240 nan 0.000 0.510 618 L N 1.060 122.258 121.223 -0.042 0.000 2.083 618 L HA 0.125 4.442 4.340 -0.038 0.000 0.209 618 L C 2.543 179.324 176.870 -0.149 0.000 1.083 618 L CA 1.838 56.630 54.840 -0.080 0.000 0.752 618 L CB -0.806 41.224 42.059 -0.049 0.000 0.899 618 L HN 0.797 nan 8.230 nan 0.000 0.433 619 K N -1.677 118.666 120.400 -0.095 0.000 2.026 619 K HA -0.181 4.116 4.320 -0.038 0.000 0.208 619 K C 2.184 178.680 176.600 -0.174 0.000 1.048 619 K CA 1.716 57.940 56.287 -0.106 0.000 0.929 619 K CB -0.422 32.114 32.500 0.061 0.000 0.713 619 K HN 0.420 nan 8.250 nan 0.000 0.439 620 C N 0.585 119.828 119.300 -0.094 0.000 2.446 620 C HA -0.049 4.388 4.460 -0.038 0.000 0.277 620 C C 2.612 177.503 174.990 -0.164 0.000 1.275 620 C CA 0.672 59.635 59.018 -0.091 0.000 1.727 620 C CB -0.519 27.190 27.740 -0.051 0.000 2.010 620 C HN 0.490 nan 8.230 nan 0.000 0.486 621 M N 0.018 119.510 119.600 -0.180 0.000 2.099 621 M HA -0.122 4.335 4.480 -0.038 0.000 0.262 621 M C 2.081 178.217 176.300 -0.272 0.000 1.067 621 M CA 1.737 56.919 55.300 -0.197 0.000 1.124 621 M CB -0.497 32.005 32.600 -0.164 0.000 1.353 621 M HN 0.342 nan 8.290 nan 0.000 0.410 622 L N -0.343 120.632 121.223 -0.414 0.000 2.079 622 L HA -0.154 4.163 4.340 -0.038 0.000 0.210 622 L C 2.680 179.161 176.870 -0.648 0.000 1.081 622 L CA 1.349 55.801 54.840 -0.646 0.000 0.752 622 L CB -1.299 40.097 42.059 -1.104 0.000 0.896 622 L HN 0.424 nan 8.230 nan 0.000 0.433 623 G N 0.280 108.750 108.800 -0.549 0.000 2.418 623 G HA2 -0.209 3.728 3.960 -0.038 0.000 0.217 623 G HA3 -0.209 3.728 3.960 -0.038 0.000 0.217 623 G C 1.587 176.412 174.900 -0.124 0.000 1.158 623 G CA 0.689 45.718 45.100 -0.118 0.000 0.771 623 G HN 0.282 nan 8.290 nan 0.000 0.545 624 I N 0.441 120.908 120.570 -0.173 0.000 2.179 624 I HA -0.146 4.001 4.170 -0.038 0.000 0.242 624 I C 2.656 178.660 176.117 -0.188 0.000 1.088 624 I CA 0.809 61.992 61.300 -0.195 0.000 1.357 624 I CB -0.225 37.675 38.000 -0.167 0.000 1.051 624 I HN 0.111 nan 8.210 nan 0.000 0.409 625 L N 0.339 121.470 121.223 -0.154 0.000 2.201 625 L HA -0.166 4.151 4.340 -0.038 0.000 0.212 625 L C 1.833 178.658 176.870 -0.075 0.000 1.105 625 L CA 1.010 55.789 54.840 -0.101 0.000 0.775 625 L CB -0.618 41.373 42.059 -0.113 0.000 0.913 625 L HN 0.359 nan 8.230 nan 0.000 0.440 626 N N 0.296 118.955 118.700 -0.067 0.000 2.461 626 N HA -0.010 4.707 4.740 -0.038 0.000 0.188 626 N C 1.265 176.711 175.510 -0.106 0.000 1.134 626 N CA 0.900 53.939 53.050 -0.018 0.000 0.878 626 N CB 0.488 39.056 38.487 0.135 0.000 0.972 626 N HN 0.403 nan 8.380 nan 0.000 0.456 627 G N 1.309 109.984 108.800 -0.208 0.000 2.225 627 G HA2 -0.304 3.633 3.960 -0.038 0.000 0.267 627 G HA3 -0.304 3.633 3.960 -0.038 0.000 0.267 627 G C 0.424 175.111 174.900 -0.355 0.000 1.024 627 G CA 0.171 45.074 45.100 -0.328 0.000 0.784 627 G HN 0.352 nan 8.290 nan 0.000 0.507 628 C N -1.022 118.133 119.300 -0.243 0.000 2.705 628 C HA 0.363 4.800 4.460 -0.038 0.000 0.382 628 C C 1.284 176.054 174.990 -0.367 0.000 1.322 628 C CA -0.513 58.358 59.018 -0.245 0.000 2.290 628 C CB -0.268 27.449 27.740 -0.037 0.000 2.650 628 C HN 0.466 nan 8.230 nan 0.000 0.695 629 W N 1.975 123.066 121.300 -0.348 0.000 2.381 629 W HA 0.349 4.986 4.660 -0.038 0.000 0.321 629 W C -0.090 176.262 176.519 -0.279 0.000 1.407 629 W CA -0.343 56.763 57.345 -0.398 0.000 1.274 629 W CB 0.085 29.123 29.460 -0.703 0.000 1.310 629 W HN 0.258 nan 8.180 nan 0.000 0.551 630 I N 6.314 126.902 120.570 0.030 0.000 2.330 630 I HA 0.341 4.488 4.170 -0.038 0.000 0.286 630 I C -0.286 175.842 176.117 0.018 0.000 1.025 630 I CA -1.019 60.287 61.300 0.010 0.000 1.197 630 I CB -0.091 37.898 38.000 -0.018 0.000 1.358 630 I HN 0.289 nan 8.210 nan 0.000 0.467 631 L N 6.123 127.340 121.223 -0.009 0.000 2.354 631 L HA 0.525 4.843 4.340 -0.038 0.000 0.269 631 L C 0.415 177.336 176.870 0.084 0.000 1.005 631 L CA -1.053 53.770 54.840 -0.029 0.000 0.819 631 L CB 2.291 44.161 42.059 -0.315 0.000 1.311 631 L HN 0.537 nan 8.230 nan 0.000 0.423 632 K N 0.217 120.705 120.400 0.147 0.000 2.258 632 K HA 0.088 4.385 4.320 -0.038 0.000 0.264 632 K C 0.635 177.387 176.600 0.253 0.000 1.007 632 K CA -0.393 56.016 56.287 0.203 0.000 0.941 632 K CB 0.850 33.475 32.500 0.208 0.000 0.966 632 K HN 0.435 nan 8.250 nan 0.000 0.480 633 F N 1.890 121.926 119.950 0.143 0.000 2.250 633 F HA -0.127 4.377 4.527 -0.038 0.000 0.301 633 F C 1.498 177.377 175.800 0.133 0.000 1.077 633 F CA 1.619 59.699 58.000 0.134 0.000 1.348 633 F CB -0.057 38.996 39.000 0.087 0.000 1.040 633 F HN 0.783 nan 8.300 nan 0.000 0.509 634 E N -1.111 119.196 120.200 0.178 0.000 2.219 634 E HA -0.312 4.016 4.350 -0.038 0.000 0.198 634 E C 1.746 178.318 176.600 -0.046 0.000 0.998 634 E CA 1.457 57.930 56.400 0.121 0.000 0.818 634 E CB -0.605 29.260 29.700 0.275 0.000 0.741 634 E HN 0.696 nan 8.360 nan 0.000 0.477 635 W N 0.944 122.032 121.300 -0.354 0.000 2.338 635 W HA -0.227 4.410 4.660 -0.037 0.000 0.304 635 W C 1.895 178.026 176.519 -0.647 0.000 1.212 635 W CA 1.327 58.163 57.345 -0.848 0.000 1.264 635 W CB -0.310 28.744 29.460 -0.676 0.000 1.142 635 W HN -0.167 nan 8.180 nan 0.000 0.512 636 V N 1.239 120.764 119.914 -0.649 0.000 2.295 636 V HA -0.323 3.774 4.120 -0.038 0.000 0.246 636 V C 2.347 178.017 176.094 -0.705 0.000 1.049 636 V CA 2.451 64.236 62.300 -0.859 0.000 1.024 636 V CB -0.954 30.238 31.823 -1.051 0.000 0.648 636 V HN 0.117 nan 8.190 nan 0.000 0.447 637 K N 0.299 120.336 120.400 -0.605 0.000 2.074 637 K HA -0.191 4.106 4.320 -0.038 0.000 0.209 637 K C 2.268 178.707 176.600 -0.268 0.000 1.048 637 K CA 1.682 57.792 56.287 -0.295 0.000 0.926 637 K CB -0.465 31.966 32.500 -0.116 0.000 0.713 637 K HN 0.493 nan 8.250 nan 0.000 0.444 638 A N 0.733 123.364 122.820 -0.314 0.000 1.898 638 A HA -0.158 4.139 4.320 -0.038 0.000 0.216 638 A C 2.374 179.741 177.584 -0.362 0.000 1.181 638 A CA 1.398 53.281 52.037 -0.256 0.000 0.620 638 A CB -0.896 17.998 19.000 -0.175 0.000 0.819 638 A HN 0.431 nan 8.150 nan 0.000 0.442 639 C N -0.737 118.195 119.300 -0.613 0.000 2.425 639 C HA -0.019 4.418 4.460 -0.038 0.000 0.277 639 C C 2.593 177.344 174.990 -0.398 0.000 1.280 639 C CA 0.899 59.558 59.018 -0.599 0.000 1.744 639 C CB -1.444 25.738 27.740 -0.930 0.000 1.989 639 C HN 0.609 nan 8.230 nan 0.000 0.491 640 L N 0.960 121.963 121.223 -0.368 0.000 2.156 640 L HA -0.101 4.216 4.340 -0.038 0.000 0.208 640 L C 2.911 179.677 176.870 -0.174 0.000 1.095 640 L CA 1.409 56.101 54.840 -0.247 0.000 0.770 640 L CB -0.572 41.360 42.059 -0.212 0.000 0.914 640 L HN 0.466 nan 8.230 nan 0.000 0.439 641 R N -0.490 119.911 120.500 -0.164 0.000 2.148 641 R HA -0.067 4.250 4.340 -0.038 0.000 0.223 641 R C 1.921 178.159 176.300 -0.103 0.000 1.088 641 R CA 0.792 56.826 56.100 -0.110 0.000 0.985 641 R CB -0.091 30.158 30.300 -0.084 0.000 0.880 641 R HN 0.148 nan 8.270 nan 0.000 0.451 642 R N 0.510 120.931 120.500 -0.132 0.000 2.282 642 R HA 0.134 4.451 4.340 -0.038 0.000 0.195 642 R C 0.060 176.290 176.300 -0.117 0.000 0.909 642 R CA 0.098 56.131 56.100 -0.112 0.000 1.039 642 R CB 0.199 30.430 30.300 -0.116 0.000 1.015 642 R HN 0.074 nan 8.270 nan 0.000 0.513 643 K N 0.048 120.360 120.400 -0.147 0.000 3.125 643 K HA -0.126 4.171 4.320 -0.038 0.000 0.268 643 K C -0.928 175.587 176.600 -0.142 0.000 1.078 643 K CA 0.471 56.673 56.287 -0.141 0.000 0.775 643 K CB -1.349 31.090 32.500 -0.102 0.000 1.253 643 K HN 0.067 nan 8.250 nan 0.000 0.486 644 V N -0.806 118.998 119.914 -0.183 0.000 3.087 644 V HA 0.426 4.523 4.120 -0.038 0.000 0.306 644 V C -0.850 175.111 176.094 -0.221 0.000 1.187 644 V CA -0.917 61.289 62.300 -0.157 0.000 0.999 644 V CB 2.137 33.890 31.823 -0.117 0.000 1.049 644 V HN 0.352 nan 8.190 nan 0.000 0.431 645 C N 5.749 124.958 119.300 -0.153 0.000 2.383 645 C HA 0.391 4.828 4.460 -0.038 0.000 0.350 645 C C 0.589 175.548 174.990 -0.051 0.000 1.173 645 C CA -0.619 58.324 59.018 -0.125 0.000 1.645 645 C CB -1.536 26.191 27.740 -0.021 0.000 2.221 645 C HN 0.852 nan 8.230 nan 0.000 0.528 646 E N 2.724 122.845 120.200 -0.132 0.000 2.418 646 E HA -0.019 4.308 4.350 -0.038 0.000 0.261 646 E C 0.117 176.839 176.600 0.204 0.000 1.070 646 E CA 0.277 56.685 56.400 0.014 0.000 0.931 646 E CB 0.490 30.118 29.700 -0.120 0.000 0.954 646 E HN 0.735 nan 8.360 nan 0.000 0.439 647 Q N 1.858 121.766 119.800 0.180 0.000 2.244 647 Q HA -0.088 4.229 4.340 -0.038 0.000 0.276 647 Q C 0.219 176.250 176.000 0.052 0.000 1.122 647 Q CA 0.156 56.011 55.803 0.087 0.000 0.920 647 Q CB 0.381 29.160 28.738 0.069 0.000 1.186 647 Q HN 0.359 nan 8.270 nan 0.000 0.393 648 E N 2.643 122.632 120.200 -0.352 0.000 2.110 648 E HA -0.274 4.053 4.350 -0.038 0.000 0.193 648 E C 1.459 177.764 176.600 -0.491 0.000 0.988 648 E CA 1.822 57.745 56.400 -0.795 0.000 0.804 648 E CB 0.093 28.524 29.700 -2.114 0.000 0.745 648 E HN 0.833 nan 8.360 nan 0.000 0.458 649 E N 0.831 120.839 120.200 -0.320 0.000 2.209 649 E HA -0.215 4.112 4.350 -0.038 0.000 0.196 649 E C 1.223 177.825 176.600 0.002 0.000 0.993 649 E CA 0.962 57.376 56.400 0.023 0.000 0.819 649 E CB -0.041 29.736 29.700 0.128 0.000 0.745 649 E HN -0.015 nan 8.360 nan 0.000 0.477 650 K N -0.160 120.218 120.400 -0.037 0.000 2.459 650 K HA -0.011 4.286 4.320 -0.038 0.000 0.193 650 K C 0.263 176.617 176.600 -0.411 0.000 1.030 650 K CA 0.601 56.760 56.287 -0.213 0.000 1.026 650 K CB 0.168 32.493 32.500 -0.292 0.000 0.809 650 K HN 0.416 nan 8.250 nan 0.000 0.504 651 Y N 0.030 120.308 120.300 -0.037 0.000 2.563 651 Y HA 0.218 4.745 4.550 -0.038 0.000 0.250 651 Y C 0.477 176.354 175.900 -0.037 0.000 1.126 651 Y CA -0.731 57.359 58.100 -0.016 0.000 1.231 651 Y CB 0.609 39.081 38.460 0.021 0.000 1.288 651 Y HN -0.023 nan 8.280 nan 0.000 0.537 652 E N 1.673 121.926 120.200 0.088 0.000 2.354 652 E HA 0.139 4.466 4.350 -0.038 0.000 0.269 652 E C -0.287 176.349 176.600 0.060 0.000 1.036 652 E CA -0.442 56.014 56.400 0.093 0.000 0.876 652 E CB 0.630 30.443 29.700 0.188 0.000 1.009 652 E HN 0.004 nan 8.360 nan 0.000 0.416 653 I N 6.835 127.432 120.570 0.044 0.000 2.556 653 I HA 0.100 4.247 4.170 -0.038 0.000 0.284 653 I C -1.707 174.411 176.117 0.002 0.000 1.114 653 I CA -2.175 59.138 61.300 0.023 0.000 1.418 653 I CB 0.033 38.042 38.000 0.015 0.000 1.394 653 I HN 0.513 nan 8.210 nan 0.000 0.552 654 P HA 0.259 nan 4.420 nan 0.000 0.282 654 P C 0.060 177.346 177.300 -0.025 0.000 1.287 654 P CA 0.029 63.122 63.100 -0.013 0.000 0.792 654 P CB 1.350 33.046 31.700 -0.007 0.000 1.163 655 E N -1.169 119.014 120.200 -0.028 0.000 2.857 655 E HA -0.210 4.118 4.350 -0.038 0.000 0.341 655 E C 1.597 178.170 176.600 -0.046 0.000 1.399 655 E CA 1.830 58.214 56.400 -0.028 0.000 1.280 655 E CB -2.373 27.314 29.700 -0.023 0.000 1.773 655 E HN 0.619 nan 8.360 nan 0.000 0.549 656 G N 2.174 110.945 108.800 -0.047 0.000 2.514 656 G HA2 -0.174 3.764 3.960 -0.038 0.000 0.217 656 G HA3 -0.174 3.764 3.960 -0.038 0.000 0.217 656 G C -1.089 173.719 174.900 -0.154 0.000 1.198 656 G CA 2.055 47.122 45.100 -0.055 0.000 0.780 656 G HN 0.357 nan 8.290 nan 0.000 0.565 657 P HA -0.159 nan 4.420 nan 0.000 0.216 657 P C 1.904 179.054 177.300 -0.251 0.000 1.157 657 P CA 1.610 64.592 63.100 -0.196 0.000 0.880 657 P CB -0.099 31.535 31.700 -0.111 0.000 0.791 658 R N -0.253 120.142 120.500 -0.176 0.000 2.073 658 R HA -0.031 4.286 4.340 -0.038 0.000 0.229 658 R C 2.315 178.479 176.300 -0.226 0.000 1.120 658 R CA 1.138 57.136 56.100 -0.170 0.000 0.967 658 R CB -0.262 29.991 30.300 -0.078 0.000 0.862 658 R HN 0.037 nan 8.270 nan 0.000 0.436 659 R N -0.211 120.168 120.500 -0.202 0.000 2.105 659 R HA -0.098 4.219 4.340 -0.038 0.000 0.239 659 R C 2.469 178.489 176.300 -0.465 0.000 1.135 659 R CA 1.646 57.630 56.100 -0.193 0.000 0.967 659 R CB -0.298 29.985 30.300 -0.029 0.000 0.861 659 R HN 0.189 nan 8.270 nan 0.000 0.442 660 S N 0.434 115.610 115.700 -0.872 0.000 2.387 660 S HA -0.095 4.352 4.470 -0.038 0.000 0.226 660 S C 2.011 176.182 174.600 -0.714 0.000 1.026 660 S CA 0.709 58.067 58.200 -1.403 0.000 0.972 660 S CB -0.054 62.220 63.200 -1.543 0.000 0.814 660 S HN 0.221 nan 8.310 nan 0.000 0.477 661 R N 0.663 120.829 120.500 -0.557 0.000 2.073 661 R HA -0.035 4.282 4.340 -0.038 0.000 0.234 661 R C 2.234 178.284 176.300 -0.416 0.000 1.134 661 R CA 1.541 57.322 56.100 -0.531 0.000 0.952 661 R CB -0.714 29.198 30.300 -0.646 0.000 0.850 661 R HN 0.468 nan 8.270 nan 0.000 0.433 662 L N 0.875 121.904 121.223 -0.324 0.000 2.056 662 L HA -0.193 4.124 4.340 -0.038 0.000 0.207 662 L C 2.645 179.423 176.870 -0.153 0.000 1.078 662 L CA 1.473 56.191 54.840 -0.202 0.000 0.749 662 L CB -0.804 41.176 42.059 -0.132 0.000 0.901 662 L HN 0.377 nan 8.230 nan 0.000 0.433 663 N N 1.336 119.943 118.700 -0.155 0.000 2.061 663 N HA -0.258 4.460 4.740 -0.038 0.000 0.193 663 N C 2.019 177.480 175.510 -0.081 0.000 1.030 663 N CA 2.093 55.117 53.050 -0.044 0.000 0.856 663 N CB 0.075 38.595 38.487 0.055 0.000 1.023 663 N HN 0.424 nan 8.380 nan 0.000 0.424 664 R N 0.363 120.766 120.500 -0.161 0.000 2.153 664 R HA 0.088 4.405 4.340 -0.038 0.000 0.218 664 R C 1.738 177.961 176.300 -0.129 0.000 1.072 664 R CA 0.920 56.940 56.100 -0.135 0.000 0.990 664 R CB -0.315 29.892 30.300 -0.156 0.000 0.889 664 R HN 0.256 nan 8.270 nan 0.000 0.452 665 E N 1.203 121.308 120.200 -0.157 0.000 2.153 665 E HA -0.188 4.139 4.350 -0.038 0.000 0.194 665 E C 1.546 178.099 176.600 -0.079 0.000 0.988 665 E CA 1.279 57.604 56.400 -0.124 0.000 0.811 665 E CB 0.039 29.656 29.700 -0.138 0.000 0.746 665 E HN 0.543 nan 8.360 nan 0.000 0.466 666 Q N -0.164 119.593 119.800 -0.072 0.000 2.403 666 Q HA 0.127 4.444 4.340 -0.038 0.000 0.203 666 Q C 0.097 176.065 176.000 -0.054 0.000 0.932 666 Q CA -0.048 55.725 55.803 -0.049 0.000 0.945 666 Q CB 0.274 28.991 28.738 -0.034 0.000 1.045 666 Q HN 0.175 nan 8.270 nan 0.000 0.511 667 L N 0.123 121.309 121.223 -0.062 0.000 3.865 667 L HA -0.257 4.060 4.340 -0.038 0.000 0.408 667 L C -0.460 176.359 176.870 -0.084 0.000 1.209 667 L CA 0.109 54.912 54.840 -0.062 0.000 0.940 667 L CB -1.832 40.198 42.059 -0.048 0.000 1.971 667 L HN 0.249 nan 8.230 nan 0.000 0.899 668 L N -0.449 120.714 121.223 -0.100 0.000 2.454 668 L HA 0.490 4.807 4.340 -0.038 0.000 0.256 668 L C -1.437 175.337 176.870 -0.159 0.000 1.136 668 L CA -1.901 52.821 54.840 -0.197 0.000 0.804 668 L CB 0.273 42.214 42.059 -0.197 0.000 1.181 668 L HN -0.195 nan 8.230 nan 0.000 0.469 669 P HA 0.051 nan 4.420 nan 0.000 0.267 669 P C -0.923 176.458 177.300 0.135 0.000 1.200 669 P CA -0.047 62.994 63.100 -0.098 0.000 0.772 669 P CB 0.391 31.975 31.700 -0.193 0.000 0.855 670 K N 1.376 121.828 120.400 0.087 0.000 2.230 670 K HA 0.028 4.325 4.320 -0.038 0.000 0.253 670 K C 1.255 177.800 176.600 -0.090 0.000 1.008 670 K CA -0.596 55.717 56.287 0.044 0.000 0.910 670 K CB 0.012 32.519 32.500 0.011 0.000 0.994 670 K HN 0.267 nan 8.250 nan 0.000 0.495 671 L N 1.241 122.161 121.223 -0.505 0.000 2.013 671 L HA -0.179 4.138 4.340 -0.038 0.000 0.212 671 L C 1.144 177.648 176.870 -0.610 0.000 1.073 671 L CA 1.930 56.083 54.840 -1.146 0.000 0.753 671 L CB -0.221 40.849 42.059 -1.648 0.000 0.890 671 L HN 0.554 nan 8.230 nan 0.000 0.432 672 F N -0.705 119.185 119.950 -0.099 0.000 2.645 672 F HA 0.241 4.745 4.527 -0.039 0.000 0.300 672 F C 0.668 176.537 175.800 0.114 0.000 1.115 672 F CA -1.398 56.646 58.000 0.073 0.000 1.355 672 F CB -1.208 37.891 39.000 0.164 0.000 1.026 672 F HN 0.060 nan 8.300 nan 0.000 0.536 673 D N 0.245 120.777 120.400 0.220 0.000 2.493 673 D HA 0.314 4.931 4.640 -0.038 0.000 0.240 673 D C 1.418 177.818 176.300 0.166 0.000 1.142 673 D CA 1.675 55.773 54.000 0.164 0.000 0.872 673 D CB 0.597 41.482 40.800 0.142 0.000 1.173 673 D HN 0.461 nan 8.370 nan 0.000 0.467 674 G N 2.247 111.096 108.800 0.082 0.000 2.159 674 G HA2 -0.263 3.675 3.960 -0.038 0.000 0.256 674 G HA3 -0.263 3.675 3.960 -0.038 0.000 0.256 674 G C 0.251 175.176 174.900 0.042 0.000 0.977 674 G CA 0.268 45.417 45.100 0.082 0.000 0.652 674 G HN 0.679 nan 8.290 nan 0.000 0.531 675 C N -0.409 118.874 119.300 -0.028 0.000 2.454 675 C HA 0.857 5.294 4.460 -0.038 0.000 0.336 675 C C -0.229 174.545 174.990 -0.360 0.000 1.189 675 C CA -1.043 57.967 59.018 -0.012 0.000 1.877 675 C CB 0.872 28.728 27.740 0.193 0.000 2.348 675 C HN 0.329 nan 8.230 nan 0.000 0.508 676 Y N 0.241 120.447 120.300 -0.157 0.000 2.512 676 Y HA 0.723 5.249 4.550 -0.039 0.000 0.348 676 Y C -0.439 175.259 175.900 -0.337 0.000 0.990 676 Y CA -0.667 57.392 58.100 -0.067 0.000 1.033 676 Y CB 1.293 39.762 38.460 0.014 0.000 1.259 676 Y HN 0.540 nan 8.280 nan 0.000 0.461 677 F N 1.910 122.045 119.950 0.307 0.000 2.561 677 F HA 0.385 4.888 4.527 -0.040 0.000 0.313 677 F C -1.204 174.743 175.800 0.246 0.000 1.126 677 F CA -1.217 56.925 58.000 0.236 0.000 0.918 677 F CB 1.554 40.560 39.000 0.010 0.000 1.199 677 F HN 0.358 nan 8.300 nan 0.000 0.444 678 Y N 4.138 124.616 120.300 0.296 0.000 2.341 678 Y HA 0.684 5.210 4.550 -0.040 0.000 0.338 678 Y C -1.456 174.607 175.900 0.272 0.000 0.965 678 Y CA -1.195 57.048 58.100 0.237 0.000 1.108 678 Y CB 1.181 39.767 38.460 0.209 0.000 1.180 678 Y HN 0.500 nan 8.280 nan 0.000 0.458 679 L N 6.924 127.974 121.223 -0.288 0.000 2.259 679 L HA 0.218 4.535 4.340 -0.038 0.000 0.288 679 L C -0.976 175.857 176.870 -0.062 0.000 1.051 679 L CA -0.466 54.317 54.840 -0.096 0.000 0.824 679 L CB 0.499 42.382 42.059 -0.293 0.000 1.206 679 L HN 0.695 nan 8.230 nan 0.000 0.429 680 W N 5.054 126.419 121.300 0.108 0.000 2.390 680 W HA 0.585 5.223 4.660 -0.035 0.000 0.312 680 W C 0.753 177.306 176.519 0.058 0.000 1.123 680 W CA 0.970 58.366 57.345 0.086 0.000 1.202 680 W CB 1.315 30.917 29.460 0.237 0.000 1.251 680 W HN 0.717 nan 8.180 nan 0.000 0.511 681 G N 2.591 110.883 108.800 -0.846 0.000 2.598 681 G HA2 -0.159 3.778 3.960 -0.038 0.000 0.244 681 G HA3 -0.159 3.778 3.960 -0.038 0.000 0.244 681 G C -0.117 174.433 174.900 -0.583 0.000 1.302 681 G CA -0.153 44.373 45.100 -0.958 0.000 0.903 681 G HN 1.230 nan 8.290 nan 0.000 0.575 682 T N -1.980 112.212 114.554 -0.603 0.000 2.882 682 T HA 0.697 5.024 4.350 -0.038 0.000 0.287 682 T C -0.511 173.799 174.700 -0.651 0.000 0.992 682 T CA -0.296 61.564 62.100 -0.400 0.000 1.076 682 T CB 1.329 70.045 68.868 -0.254 0.000 0.961 682 T HN 0.915 nan 8.240 nan 0.000 0.490 683 F N 1.766 121.702 119.950 -0.024 0.000 2.529 683 F HA 0.578 5.082 4.527 -0.038 0.000 0.320 683 F C 0.979 176.796 175.800 0.028 0.000 1.118 683 F CA -0.919 57.097 58.000 0.025 0.000 0.915 683 F CB 2.478 41.479 39.000 0.002 0.000 1.161 683 F HN 0.524 nan 8.300 nan 0.000 0.445 684 K N 0.863 121.383 120.400 0.199 0.000 2.665 684 K HA 0.037 4.334 4.320 -0.038 0.000 0.197 684 K C 1.516 178.203 176.600 0.146 0.000 1.463 684 K CA 0.359 56.724 56.287 0.130 0.000 1.107 684 K CB -0.029 32.511 32.500 0.067 0.000 1.584 684 K HN 0.743 nan 8.250 nan 0.000 0.558 685 H N 0.055 119.116 119.070 -0.016 0.000 2.592 685 H HA 0.157 4.690 4.556 -0.039 0.000 0.265 685 H C -0.456 174.739 175.328 -0.223 0.000 0.955 685 H CA 0.388 56.368 56.048 -0.113 0.000 1.175 685 H CB 0.210 29.875 29.762 -0.161 0.000 1.433 685 H HN -0.002 nan 8.280 nan 0.000 0.537 686 H N 2.272 121.210 119.070 -0.220 0.000 2.697 686 H HA 0.343 4.875 4.556 -0.040 0.000 0.270 686 H C -2.496 172.828 175.328 -0.005 0.000 1.188 686 H CA -2.534 53.422 56.048 -0.154 0.000 1.322 686 H CB 1.240 30.903 29.762 -0.165 0.000 1.405 686 H HN 0.256 nan 8.280 nan 0.000 0.502 687 P HA -0.088 nan 4.420 nan 0.000 0.261 687 P C 1.314 178.579 177.300 -0.060 0.000 1.173 687 P CA 0.244 63.370 63.100 0.043 0.000 0.760 687 P CB 1.280 32.989 31.700 0.016 0.000 0.783 688 K N 3.430 123.777 120.400 -0.089 0.000 2.074 688 K HA -0.256 4.041 4.320 -0.038 0.000 0.209 688 K C 1.090 177.549 176.600 -0.234 0.000 1.048 688 K CA 1.737 57.835 56.287 -0.315 0.000 0.926 688 K CB -0.232 32.148 32.500 -0.201 0.000 0.713 688 K HN 0.407 nan 8.250 nan 0.000 0.444 689 D N 0.474 120.801 120.400 -0.122 0.000 2.149 689 D HA -0.144 4.473 4.640 -0.038 0.000 0.198 689 D C 1.597 177.834 176.300 -0.105 0.000 0.990 689 D CA 1.060 55.003 54.000 -0.095 0.000 0.839 689 D CB -0.202 40.569 40.800 -0.049 0.000 0.948 689 D HN 0.278 nan 8.370 nan 0.000 0.460 690 N N 0.235 118.872 118.700 -0.104 0.000 2.171 690 N HA -0.033 4.684 4.740 -0.038 0.000 0.184 690 N C 2.051 177.481 175.510 -0.134 0.000 1.021 690 N CA 0.402 53.398 53.050 -0.089 0.000 0.854 690 N CB -0.385 38.071 38.487 -0.052 0.000 0.994 690 N HN 0.197 nan 8.380 nan 0.000 0.426 691 L N 0.329 121.410 121.223 -0.236 0.000 2.046 691 L HA -0.088 4.229 4.340 -0.038 0.000 0.208 691 L C 1.970 178.625 176.870 -0.358 0.000 1.077 691 L CA 0.881 55.490 54.840 -0.386 0.000 0.747 691 L CB -0.443 41.243 42.059 -0.621 0.000 0.896 691 L HN 0.149 nan 8.230 nan 0.000 0.432 692 I N -0.127 120.275 120.570 -0.281 0.000 2.163 692 I HA -0.317 3.830 4.170 -0.038 0.000 0.243 692 I C 2.585 178.637 176.117 -0.108 0.000 1.085 692 I CA 1.427 62.615 61.300 -0.187 0.000 1.347 692 I CB -0.368 37.549 38.000 -0.139 0.000 1.044 692 I HN 0.201 nan 8.210 nan 0.000 0.408 693 K N 0.746 121.096 120.400 -0.082 0.000 2.059 693 K HA -0.213 4.084 4.320 -0.038 0.000 0.212 693 K C 2.106 178.692 176.600 -0.024 0.000 1.050 693 K CA 1.565 57.828 56.287 -0.040 0.000 0.927 693 K CB -0.362 32.117 32.500 -0.036 0.000 0.714 693 K HN 0.297 nan 8.250 nan 0.000 0.447 694 L N 0.419 121.631 121.223 -0.019 0.000 2.072 694 L HA -0.163 4.154 4.340 -0.038 0.000 0.205 694 L C 2.386 179.335 176.870 0.131 0.000 1.079 694 L CA 0.660 55.536 54.840 0.061 0.000 0.752 694 L CB -0.399 41.762 42.059 0.170 0.000 0.906 694 L HN 0.000 nan 8.230 nan 0.000 0.436 695 V N 0.125 120.049 119.914 0.016 0.000 2.255 695 V HA -0.347 3.750 4.120 -0.038 0.000 0.247 695 V C 2.806 178.936 176.094 0.060 0.000 1.051 695 V CA 2.599 64.848 62.300 -0.085 0.000 1.018 695 V CB -1.099 30.545 31.823 -0.297 0.000 0.641 695 V HN 0.711 nan 8.190 nan 0.000 0.445 696 T N -0.849 113.724 114.554 0.031 0.000 2.708 696 T HA -0.159 4.169 4.350 -0.038 0.000 0.266 696 T C 1.939 176.680 174.700 0.069 0.000 1.037 696 T CA 1.634 63.767 62.100 0.055 0.000 1.146 696 T CB -0.615 68.273 68.868 0.034 0.000 0.865 696 T HN 0.484 nan 8.240 nan 0.000 0.435 697 A N 1.764 124.617 122.820 0.055 0.000 1.940 697 A HA 0.203 4.500 4.320 -0.038 0.000 0.219 697 A C 2.602 180.212 177.584 0.044 0.000 1.176 697 A CA 1.633 53.697 52.037 0.045 0.000 0.631 697 A CB -1.494 17.510 19.000 0.006 0.000 0.814 697 A HN 0.691 nan 8.150 nan 0.000 0.446 698 G N -2.207 106.649 108.800 0.093 0.000 2.920 698 G HA2 0.363 4.300 3.960 -0.038 0.000 0.208 698 G HA3 0.363 4.300 3.960 -0.038 0.000 0.208 698 G C 1.126 176.095 174.900 0.116 0.000 1.159 698 G CA 0.537 45.670 45.100 0.055 0.000 0.784 698 G HN 1.668 nan 8.290 nan 0.000 0.535 699 G N -1.391 107.491 108.800 0.137 0.000 2.141 699 G HA2 -0.003 3.934 3.960 -0.038 0.000 0.242 699 G HA3 -0.003 3.934 3.960 -0.038 0.000 0.242 699 G C 0.686 175.686 174.900 0.166 0.000 0.982 699 G CA 0.230 45.402 45.100 0.120 0.000 0.662 699 G HN 1.019 nan 8.290 nan 0.000 0.527 700 G N -1.031 107.922 108.800 0.255 0.000 2.502 700 G HA2 0.610 4.547 3.960 -0.038 0.000 0.305 700 G HA3 0.610 4.547 3.960 -0.038 0.000 0.305 700 G C -0.311 174.685 174.900 0.161 0.000 1.190 700 G CA 0.040 45.309 45.100 0.281 0.000 0.933 700 G HN 0.578 nan 8.290 nan 0.000 0.503 701 Q N -0.068 119.801 119.800 0.115 0.000 2.322 701 Q HA 0.405 4.723 4.340 -0.038 0.000 0.265 701 Q C -0.386 175.770 176.000 0.260 0.000 0.985 701 Q CA -0.673 55.199 55.803 0.115 0.000 0.849 701 Q CB 1.180 29.920 28.738 0.002 0.000 1.274 701 Q HN 0.280 nan 8.270 nan 0.000 0.449 702 I N 5.228 125.920 120.570 0.203 0.000 2.496 702 I HA 0.162 4.309 4.170 -0.038 0.000 0.285 702 I C -0.076 176.180 176.117 0.231 0.000 1.080 702 I CA -0.157 61.261 61.300 0.197 0.000 1.404 702 I CB 0.397 38.450 38.000 0.089 0.000 1.403 702 I HN 0.689 nan 8.210 nan 0.000 0.539 703 L N 5.782 127.175 121.223 0.283 0.000 2.309 703 L HA 0.265 4.582 4.340 -0.038 0.000 0.282 703 L C 1.188 178.248 176.870 0.318 0.000 1.036 703 L CA -0.229 54.792 54.840 0.301 0.000 0.806 703 L CB 1.719 43.984 42.059 0.343 0.000 1.220 703 L HN 0.711 nan 8.230 nan 0.000 0.429 704 S N 1.901 117.747 115.700 0.244 0.000 2.535 704 S HA 0.228 4.676 4.470 -0.038 0.000 0.214 704 S C 0.607 175.375 174.600 0.281 0.000 0.980 704 S CA -0.399 57.934 58.200 0.222 0.000 0.907 704 S CB 0.234 63.514 63.200 0.133 0.000 0.790 704 S HN 0.646 nan 8.310 nan 0.000 0.510 705 R N 1.062 121.708 120.500 0.244 0.000 2.686 705 R HA 0.430 4.747 4.340 -0.038 0.000 0.283 705 R C -1.023 175.137 176.300 -0.234 0.000 0.978 705 R CA -0.794 55.364 56.100 0.097 0.000 0.897 705 R CB 1.526 31.838 30.300 0.021 0.000 1.192 705 R HN 0.128 nan 8.270 nan 0.000 0.457 706 K N 3.727 123.715 120.400 -0.687 0.000 2.511 706 K HA 0.056 4.353 4.320 -0.038 0.000 0.280 706 K C -1.956 174.370 176.600 -0.456 0.000 1.008 706 K CA -0.899 54.725 56.287 -1.105 0.000 1.050 706 K CB 0.441 32.525 32.500 -0.692 0.000 0.889 706 K HN 0.288 nan 8.250 nan 0.000 0.484 707 P HA 0.100 nan 4.420 nan 0.000 0.276 707 P C -1.489 175.710 177.300 -0.168 0.000 1.230 707 P CA -0.014 62.972 63.100 -0.189 0.000 0.776 707 P CB 0.738 32.359 31.700 -0.132 0.000 0.888 708 K N 2.254 122.570 120.400 -0.141 0.000 2.536 708 K HA 0.481 4.779 4.320 -0.038 0.000 0.269 708 K C -2.686 173.850 176.600 -0.107 0.000 0.965 708 K CA -2.042 54.173 56.287 -0.120 0.000 0.860 708 K CB 0.863 33.300 32.500 -0.104 0.000 1.423 708 K HN -0.107 nan 8.250 nan 0.000 0.438 709 P HA -0.218 nan 4.420 nan 0.000 0.216 709 P C 0.513 177.771 177.300 -0.069 0.000 1.150 709 P CA 1.619 64.670 63.100 -0.082 0.000 0.837 709 P CB -0.099 31.558 31.700 -0.072 0.000 0.786 710 D N -0.840 119.523 120.400 -0.062 0.000 2.371 710 D HA -0.065 4.552 4.640 -0.038 0.000 0.221 710 D C 1.010 177.280 176.300 -0.050 0.000 0.986 710 D CA 0.892 54.862 54.000 -0.050 0.000 0.899 710 D CB -0.805 39.970 40.800 -0.042 0.000 0.902 710 D HN 0.252 nan 8.370 nan 0.000 0.530 711 S N -1.668 113.994 115.700 -0.063 0.000 2.701 711 S HA 0.066 4.513 4.470 -0.038 0.000 0.242 711 S C 0.180 174.730 174.600 -0.082 0.000 1.025 711 S CA -0.721 57.442 58.200 -0.062 0.000 1.016 711 S CB 0.058 63.222 63.200 -0.059 0.000 0.977 711 S HN 0.016 nan 8.310 nan 0.000 0.546 712 D N 2.992 123.335 120.400 -0.094 0.000 2.338 712 D HA 0.141 4.758 4.640 -0.038 0.000 0.255 712 D C 1.573 177.802 176.300 -0.119 0.000 1.237 712 D CA -0.005 53.916 54.000 -0.131 0.000 0.883 712 D CB 1.570 42.300 40.800 -0.118 0.000 1.087 712 D HN 0.172 nan 8.370 nan 0.000 0.485 713 V N 1.999 121.818 119.914 -0.160 0.000 3.078 713 V HA -0.133 3.964 4.120 -0.038 0.000 0.265 713 V C 2.011 178.072 176.094 -0.056 0.000 1.122 713 V CA 1.644 63.890 62.300 -0.090 0.000 1.141 713 V CB -1.525 30.261 31.823 -0.061 0.000 0.735 713 V HN 0.659 nan 8.190 nan 0.000 0.498 714 T N -1.802 112.699 114.554 -0.088 0.000 3.160 714 T HA -0.064 4.263 4.350 -0.038 0.000 0.257 714 T C 1.599 176.304 174.700 0.008 0.000 1.147 714 T CA 1.106 63.203 62.100 -0.005 0.000 1.064 714 T CB -0.401 68.478 68.868 0.019 0.000 0.949 714 T HN 0.648 nan 8.240 nan 0.000 0.526 715 Q N 1.323 121.114 119.800 -0.015 0.000 2.389 715 Q HA 0.023 4.341 4.340 -0.038 0.000 0.204 715 Q C 2.375 178.377 176.000 0.003 0.000 0.944 715 Q CA 1.373 57.172 55.803 -0.008 0.000 0.908 715 Q CB -0.218 28.508 28.738 -0.020 0.000 1.002 715 Q HN 0.800 nan 8.270 nan 0.000 0.493 716 T N -1.887 112.672 114.554 0.009 0.000 3.081 716 T HA 0.232 4.559 4.350 -0.038 0.000 0.255 716 T C 0.575 175.292 174.700 0.027 0.000 1.113 716 T CA 0.052 62.161 62.100 0.016 0.000 1.082 716 T CB 0.288 69.166 68.868 0.017 0.000 0.939 716 T HN 0.189 nan 8.240 nan 0.000 0.506 717 I N 0.349 120.942 120.570 0.038 0.000 2.771 717 I HA 0.338 4.485 4.170 -0.038 0.000 0.291 717 I C -1.772 174.382 176.117 0.060 0.000 1.527 717 I CA -0.997 60.331 61.300 0.048 0.000 1.024 717 I CB 1.886 39.922 38.000 0.059 0.000 1.388 717 I HN -0.090 nan 8.210 nan 0.000 0.447 718 N N 3.563 122.297 118.700 0.056 0.000 2.440 718 N HA 0.180 4.897 4.740 -0.038 0.000 0.265 718 N C -1.204 174.365 175.510 0.098 0.000 1.239 718 N CA 0.766 53.857 53.050 0.068 0.000 0.909 718 N CB 0.563 39.081 38.487 0.052 0.000 1.066 718 N HN 0.510 nan 8.380 nan 0.000 0.474 719 T N 3.319 117.949 114.554 0.127 0.000 2.786 719 T HA 0.517 4.844 4.350 -0.038 0.000 0.283 719 T C -0.423 174.391 174.700 0.191 0.000 0.992 719 T CA -0.694 61.507 62.100 0.169 0.000 0.954 719 T CB 0.626 69.621 68.868 0.212 0.000 0.934 719 T HN 0.376 nan 8.240 nan 0.000 0.440 720 V N 0.074 120.098 119.914 0.183 0.000 3.102 720 V HA 1.027 5.125 4.120 -0.038 0.000 0.312 720 V C -0.653 175.556 176.094 0.192 0.000 1.135 720 V CA -1.597 60.820 62.300 0.195 0.000 1.022 720 V CB 1.798 33.725 31.823 0.174 0.000 1.056 720 V HN 0.944 nan 8.190 nan 0.000 0.436 721 A N 1.289 124.224 122.820 0.191 0.000 2.273 721 A HA 0.565 4.862 4.320 -0.038 0.000 0.320 721 A C 0.139 177.820 177.584 0.161 0.000 1.358 721 A CA -0.541 51.617 52.037 0.201 0.000 0.910 721 A CB 0.010 19.145 19.000 0.226 0.000 1.159 721 A HN 1.306 nan 8.150 nan 0.000 0.526 722 Y N 2.304 122.617 120.300 0.022 0.000 2.241 722 Y HA -0.282 4.246 4.550 -0.037 0.000 0.286 722 Y C 1.799 177.556 175.900 -0.238 0.000 1.166 722 Y CA 2.518 60.550 58.100 -0.113 0.000 1.203 722 Y CB 0.037 38.384 38.460 -0.188 0.000 0.977 722 Y HN 0.813 nan 8.280 nan 0.000 0.529 723 H N -0.400 118.690 119.070 0.034 0.000 2.539 723 H HA 0.351 4.884 4.556 -0.039 0.000 0.269 723 H C 0.885 176.151 175.328 -0.102 0.000 0.980 723 H CA 0.375 56.368 56.048 -0.091 0.000 1.152 723 H CB -0.247 29.423 29.762 -0.153 0.000 1.407 723 H HN 0.290 nan 8.280 nan 0.000 0.564 724 A N 1.817 124.650 122.820 0.022 0.000 2.462 724 A HA 0.169 4.466 4.320 -0.038 0.000 0.243 724 A C 0.567 178.132 177.584 -0.031 0.000 1.076 724 A CA -0.322 51.731 52.037 0.026 0.000 0.773 724 A CB 0.274 19.311 19.000 0.062 0.000 1.010 724 A HN 0.334 nan 8.150 nan 0.000 0.493 725 R N 2.590 123.082 120.500 -0.013 0.000 2.734 725 R HA 0.108 4.425 4.340 -0.038 0.000 0.266 725 R C -1.457 174.837 176.300 -0.010 0.000 1.044 725 R CA -0.887 55.200 56.100 -0.022 0.000 1.128 725 R CB 0.108 30.406 30.300 -0.005 0.000 1.010 725 R HN 0.561 nan 8.270 nan 0.000 0.461 726 P HA -0.198 nan 4.420 nan 0.000 0.216 726 P C 0.166 177.494 177.300 0.046 0.000 1.150 726 P CA 1.585 64.683 63.100 -0.002 0.000 0.843 726 P CB 0.115 31.811 31.700 -0.007 0.000 0.787 727 D N -2.389 118.042 120.400 0.052 0.000 2.479 727 D HA 0.088 4.705 4.640 -0.038 0.000 0.218 727 D C 0.295 176.652 176.300 0.095 0.000 1.177 727 D CA -0.309 53.738 54.000 0.079 0.000 0.830 727 D CB -0.387 40.446 40.800 0.056 0.000 1.014 727 D HN -0.063 nan 8.370 nan 0.000 0.503 728 S N 0.002 115.746 115.700 0.074 0.000 2.586 728 S HA 0.125 4.572 4.470 -0.038 0.000 0.274 728 S C 0.742 175.358 174.600 0.026 0.000 1.281 728 S CA -0.453 57.782 58.200 0.058 0.000 1.035 728 S CB 1.110 64.327 63.200 0.028 0.000 0.962 728 S HN -0.089 nan 8.310 nan 0.000 0.512 729 D N 2.644 123.047 120.400 0.005 0.000 2.263 729 D HA -0.073 4.544 4.640 -0.038 0.000 0.208 729 D C 1.621 177.719 176.300 -0.336 0.000 0.971 729 D CA 1.120 54.941 54.000 -0.297 0.000 0.867 729 D CB -0.038 40.719 40.800 -0.071 0.000 0.929 729 D HN 0.655 nan 8.370 nan 0.000 0.492 730 Q N -0.028 119.791 119.800 0.032 0.000 2.439 730 Q HA -0.050 4.267 4.340 -0.038 0.000 0.211 730 Q C 1.899 177.917 176.000 0.030 0.000 0.978 730 Q CA 0.417 56.269 55.803 0.082 0.000 0.897 730 Q CB 0.207 28.952 28.738 0.012 0.000 0.956 730 Q HN 0.111 nan 8.270 nan 0.000 0.483 731 R N -0.037 120.445 120.500 -0.030 0.000 2.105 731 R HA -0.152 4.166 4.340 -0.038 0.000 0.239 731 R C 1.683 178.072 176.300 0.147 0.000 1.135 731 R CA 1.434 57.589 56.100 0.091 0.000 0.967 731 R CB -0.189 30.233 30.300 0.204 0.000 0.861 731 R HN 0.450 nan 8.270 nan 0.000 0.442 732 F N -3.703 116.329 119.950 0.137 0.000 2.831 732 F HA 0.347 4.852 4.527 -0.037 0.000 0.334 732 F C 0.306 176.166 175.800 0.099 0.000 1.071 732 F CA -1.185 56.880 58.000 0.107 0.000 1.172 732 F CB -0.244 38.795 39.000 0.065 0.000 1.054 732 F HN -0.310 nan 8.300 nan 0.000 0.572 733 C N 2.997 122.127 119.300 -0.282 0.000 2.135 733 C HA 0.480 4.917 4.460 -0.038 0.000 0.345 733 C C 1.452 176.501 174.990 0.097 0.000 1.067 733 C CA 0.147 59.089 59.018 -0.127 0.000 1.517 733 C CB -1.245 26.311 27.740 -0.307 0.000 1.923 733 C HN 0.600 nan 8.230 nan 0.000 0.466 734 T N -0.703 113.899 114.554 0.080 0.000 3.228 734 T HA 0.241 4.569 4.350 -0.038 0.000 0.278 734 T C -0.020 174.736 174.700 0.093 0.000 1.014 734 T CA -0.107 62.097 62.100 0.172 0.000 0.904 734 T CB -0.065 68.963 68.868 0.266 0.000 1.110 734 T HN 0.697 nan 8.240 nan 0.000 0.541 735 Q N 0.796 120.514 119.800 -0.136 0.000 2.337 735 Q HA 0.590 4.907 4.340 -0.038 0.000 0.266 735 Q C -1.803 173.998 176.000 -0.331 0.000 1.023 735 Q CA -0.875 54.868 55.803 -0.099 0.000 0.829 735 Q CB 2.008 30.700 28.738 -0.076 0.000 1.306 735 Q HN 0.485 nan 8.270 nan 0.000 0.449 736 Y N 1.421 121.722 120.300 0.000 0.000 2.329 736 Y HA 0.414 4.939 4.550 -0.041 0.000 0.328 736 Y C -0.434 175.589 175.900 0.204 0.000 0.992 736 Y CA -0.728 57.426 58.100 0.089 0.000 1.151 736 Y CB 1.133 39.623 38.460 0.051 0.000 1.150 736 Y HN 0.485 nan 8.280 nan 0.000 0.450 737 I N 5.384 126.160 120.570 0.344 0.000 2.363 737 I HA 0.168 4.315 4.170 -0.038 0.000 0.292 737 I C -0.523 175.876 176.117 0.470 0.000 1.075 737 I CA -0.134 61.416 61.300 0.418 0.000 1.333 737 I CB 0.227 38.399 38.000 0.287 0.000 1.415 737 I HN 0.407 nan 8.210 nan 0.000 0.502 738 I N 8.152 129.008 120.570 0.476 0.000 2.336 738 I HA 0.252 4.399 4.170 -0.038 0.000 0.292 738 I C -0.239 176.225 176.117 0.578 0.000 0.991 738 I CA -0.589 60.953 61.300 0.404 0.000 1.227 738 I CB 0.784 38.917 38.000 0.221 0.000 1.366 738 I HN 0.420 nan 8.210 nan 0.000 0.466 739 Y N 2.495 123.076 120.300 0.468 0.000 2.524 739 Y HA 0.628 5.152 4.550 -0.043 0.000 0.344 739 Y C -0.039 176.071 175.900 0.349 0.000 1.012 739 Y CA -1.507 56.858 58.100 0.441 0.000 1.068 739 Y CB 0.819 39.571 38.460 0.487 0.000 1.249 739 Y HN 0.592 nan 8.280 nan 0.000 0.468 740 E N 3.638 123.971 120.200 0.221 0.000 2.257 740 E HA 0.052 4.379 4.350 -0.038 0.000 0.278 740 E C -0.633 176.165 176.600 0.330 0.000 1.049 740 E CA -0.668 55.880 56.400 0.246 0.000 0.876 740 E CB 0.446 30.182 29.700 0.059 0.000 1.035 740 E HN 0.730 nan 8.360 nan 0.000 0.419 741 D N 4.122 124.712 120.400 0.318 0.000 2.419 741 D HA -0.083 4.534 4.640 -0.038 0.000 0.236 741 D C 0.584 176.995 176.300 0.185 0.000 1.165 741 D CA -0.268 53.899 54.000 0.277 0.000 0.882 741 D CB 0.795 41.735 40.800 0.234 0.000 1.201 741 D HN 0.452 nan 8.370 nan 0.000 0.443 742 L N 0.085 121.387 121.223 0.131 0.000 3.865 742 L HA -0.240 4.077 4.340 -0.038 0.000 0.408 742 L C 1.505 178.397 176.870 0.036 0.000 1.209 742 L CA 0.591 55.455 54.840 0.040 0.000 0.940 742 L CB -2.273 39.798 42.059 0.021 0.000 1.971 742 L HN 0.803 nan 8.230 nan 0.000 0.899 743 C N -3.029 116.327 119.300 0.093 0.000 2.449 743 C HA 0.367 4.804 4.460 -0.038 0.000 0.322 743 C C 1.782 176.816 174.990 0.072 0.000 1.309 743 C CA 0.092 59.154 59.018 0.074 0.000 1.657 743 C CB -1.787 26.017 27.740 0.106 0.000 1.718 743 C HN 0.843 nan 8.230 nan 0.000 0.596 744 N N -1.718 117.009 118.700 0.044 0.000 2.741 744 N HA -0.271 4.446 4.740 -0.038 0.000 0.251 744 N C -0.727 174.824 175.510 0.068 0.000 1.112 744 N CA 0.587 53.665 53.050 0.046 0.000 0.750 744 N CB -0.945 37.578 38.487 0.060 0.000 1.119 744 N HN 0.880 nan 8.380 nan 0.000 0.561 745 Y N 0.981 121.191 120.300 -0.149 0.000 2.388 745 Y HA 0.441 4.977 4.550 -0.024 0.000 0.328 745 Y C -0.855 174.841 175.900 -0.340 0.000 0.963 745 Y CA -0.663 57.319 58.100 -0.196 0.000 1.240 745 Y CB 0.453 38.789 38.460 -0.206 0.000 1.118 745 Y HN 0.081 nan 8.280 nan 0.000 0.484 746 H N 6.464 125.289 119.070 -0.408 0.000 2.481 746 H HA 0.455 5.012 4.556 0.003 0.000 0.333 746 H C -2.307 172.585 175.328 -0.727 0.000 1.066 746 H CA -2.014 53.769 56.048 -0.443 0.000 1.209 746 H CB 1.170 30.833 29.762 -0.166 0.000 1.445 746 H HN 0.520 nan 8.280 nan 0.000 0.488 747 P HA 0.053 nan 4.420 nan 0.000 0.274 747 P C 0.223 177.402 177.300 -0.200 0.000 1.237 747 P CA -0.412 62.376 63.100 -0.520 0.000 0.793 747 P CB 1.297 32.780 31.700 -0.362 0.000 0.977 748 E N 0.224 120.347 120.200 -0.129 0.000 2.047 748 E HA -0.049 4.278 4.350 -0.038 0.000 0.191 748 E C 0.429 176.992 176.600 -0.061 0.000 0.987 748 E CA 1.412 57.769 56.400 -0.073 0.000 0.799 748 E CB -0.062 29.609 29.700 -0.050 0.000 0.752 748 E HN 0.307 nan 8.360 nan 0.000 0.449 749 R N 0.348 120.809 120.500 -0.066 0.000 2.513 749 R HA 0.197 4.514 4.340 -0.038 0.000 0.301 749 R C 0.737 177.007 176.300 -0.049 0.000 0.968 749 R CA -0.145 55.921 56.100 -0.058 0.000 0.872 749 R CB 2.028 32.284 30.300 -0.074 0.000 1.177 749 R HN 0.071 nan 8.270 nan 0.000 0.444 750 V N 0.490 120.399 119.914 -0.008 0.000 2.970 750 V HA 0.104 4.201 4.120 -0.038 0.000 0.260 750 V C 0.759 176.863 176.094 0.017 0.000 1.100 750 V CA 0.969 63.306 62.300 0.061 0.000 1.122 750 V CB -0.475 31.436 31.823 0.146 0.000 0.721 750 V HN 0.598 nan 8.190 nan 0.000 0.483 751 R N 0.368 120.775 120.500 -0.155 0.000 2.621 751 R HA 0.578 4.895 4.340 -0.038 0.000 0.284 751 R C -1.426 174.673 176.300 -0.334 0.000 0.998 751 R CA -0.575 55.273 56.100 -0.421 0.000 0.895 751 R CB 1.809 31.552 30.300 -0.928 0.000 1.195 751 R HN 0.368 nan 8.270 nan 0.000 0.450 752 Q N 2.726 122.325 119.800 -0.334 0.000 2.303 752 Q HA 0.450 4.767 4.340 -0.038 0.000 0.267 752 Q C 0.100 175.939 176.000 -0.268 0.000 1.011 752 Q CA 0.646 56.302 55.803 -0.246 0.000 0.740 752 Q CB 1.854 30.487 28.738 -0.175 0.000 1.250 752 Q HN 0.918 nan 8.270 nan 0.000 0.458 753 G N 3.615 112.271 108.800 -0.241 0.000 2.583 753 G HA2 -0.384 3.553 3.960 -0.038 0.000 0.292 753 G HA3 -0.384 3.553 3.960 -0.038 0.000 0.292 753 G C 0.315 175.037 174.900 -0.298 0.000 1.203 753 G CA 0.389 45.362 45.100 -0.211 0.000 0.987 753 G HN 0.624 nan 8.290 nan 0.000 0.554 754 K N -0.189 120.064 120.400 -0.245 0.000 2.458 754 K HA 0.379 4.676 4.320 -0.038 0.000 0.194 754 K C 0.149 176.518 176.600 -0.386 0.000 1.024 754 K CA 0.209 56.330 56.287 -0.278 0.000 1.108 754 K CB 0.428 32.849 32.500 -0.132 0.000 0.846 754 K HN 0.237 nan 8.250 nan 0.000 0.518 755 V N 1.494 121.160 119.914 -0.415 0.000 2.357 755 V HA 0.240 4.337 4.120 -0.038 0.000 0.284 755 V C -0.788 175.062 176.094 -0.407 0.000 1.018 755 V CA -0.965 61.128 62.300 -0.345 0.000 0.841 755 V CB 0.502 32.200 31.823 -0.208 0.000 0.991 755 V HN 0.165 nan 8.190 nan 0.000 0.437 756 W N 3.463 124.558 121.300 -0.343 0.000 2.448 756 W HA 0.624 5.256 4.660 -0.046 0.000 0.339 756 W C 0.232 176.689 176.519 -0.104 0.000 1.124 756 W CA -0.799 56.388 57.345 -0.263 0.000 1.262 756 W CB 0.913 30.135 29.460 -0.396 0.000 1.251 756 W HN 0.307 nan 8.180 nan 0.000 0.597 757 K N 2.043 122.579 120.400 0.227 0.000 2.235 757 K HA 0.781 5.078 4.320 -0.038 0.000 0.266 757 K C -0.589 176.205 176.600 0.323 0.000 0.980 757 K CA -0.741 55.722 56.287 0.293 0.000 0.849 757 K CB 1.542 34.176 32.500 0.224 0.000 1.098 757 K HN 0.486 nan 8.250 nan 0.000 0.445 758 A N 4.062 127.055 122.820 0.288 0.000 2.455 758 A HA 0.587 4.884 4.320 -0.038 0.000 0.300 758 A C -2.749 174.661 177.584 -0.291 0.000 1.040 758 A CA -1.796 50.224 52.037 -0.028 0.000 0.697 758 A CB 1.129 19.901 19.000 -0.380 0.000 1.265 758 A HN 0.419 nan 8.150 nan 0.000 0.407 759 P HA 0.106 nan 4.420 nan 0.000 0.271 759 P C 0.997 178.293 177.300 -0.007 0.000 1.218 759 P CA 0.211 62.967 63.100 -0.573 0.000 0.780 759 P CB 1.107 32.675 31.700 -0.220 0.000 0.901 760 S N 1.180 116.913 115.700 0.055 0.000 2.420 760 S HA -0.194 4.253 4.470 -0.038 0.000 0.237 760 S C 1.842 176.489 174.600 0.078 0.000 1.023 760 S CA 1.690 59.965 58.200 0.125 0.000 0.991 760 S CB -1.541 61.801 63.200 0.236 0.000 0.792 760 S HN 0.623 nan 8.310 nan 0.000 0.488 761 S N 0.167 115.970 115.700 0.172 0.000 2.406 761 S HA -0.100 4.347 4.470 -0.038 0.000 0.228 761 S C 1.450 176.134 174.600 0.141 0.000 1.020 761 S CA 0.590 58.890 58.200 0.165 0.000 0.965 761 S CB -1.089 62.250 63.200 0.232 0.000 0.798 761 S HN 0.842 nan 8.310 nan 0.000 0.488 762 W N 1.739 123.049 121.300 0.017 0.000 2.355 762 W HA -0.055 4.583 4.660 -0.036 0.000 0.309 762 W C 1.851 178.363 176.519 -0.012 0.000 1.206 762 W CA 1.098 58.445 57.345 0.003 0.000 1.284 762 W CB -0.617 28.848 29.460 0.008 0.000 1.145 762 W HN 0.267 nan 8.180 nan 0.000 0.502 763 F N 1.058 120.888 119.950 -0.200 0.000 2.126 763 F HA -0.248 4.255 4.527 -0.040 0.000 0.299 763 F C 2.032 177.554 175.800 -0.463 0.000 1.096 763 F CA 2.093 59.760 58.000 -0.555 0.000 1.255 763 F CB -0.575 38.256 39.000 -0.280 0.000 0.997 763 F HN -0.176 nan 8.300 nan 0.000 0.479 764 I N 0.508 120.939 120.570 -0.231 0.000 2.252 764 I HA -0.240 3.907 4.170 -0.038 0.000 0.245 764 I C 1.943 177.870 176.117 -0.316 0.000 1.102 764 I CA 1.326 62.456 61.300 -0.283 0.000 1.385 764 I CB -1.446 36.416 38.000 -0.229 0.000 1.064 764 I HN 0.144 nan 8.210 nan 0.000 0.414 765 D N 0.434 120.664 120.400 -0.283 0.000 2.144 765 D HA -0.146 4.471 4.640 -0.038 0.000 0.199 765 D C 2.392 178.469 176.300 -0.371 0.000 0.984 765 D CA 1.039 54.885 54.000 -0.256 0.000 0.834 765 D CB -0.284 40.409 40.800 -0.178 0.000 0.955 765 D HN 0.286 nan 8.370 nan 0.000 0.465 766 C N 0.121 119.064 119.300 -0.595 0.000 2.413 766 C HA -0.101 4.336 4.460 -0.038 0.000 0.276 766 C C 2.919 177.596 174.990 -0.520 0.000 1.236 766 C CA 0.310 58.956 59.018 -0.620 0.000 1.735 766 C CB -0.843 26.401 27.740 -0.828 0.000 2.031 766 C HN 0.174 nan 8.230 nan 0.000 0.474 767 V N 0.817 120.407 119.914 -0.541 0.000 2.255 767 V HA -0.291 3.806 4.120 -0.038 0.000 0.247 767 V C 2.523 178.457 176.094 -0.267 0.000 1.051 767 V CA 1.941 63.982 62.300 -0.432 0.000 1.018 767 V CB -0.634 30.940 31.823 -0.415 0.000 0.641 767 V HN 0.460 nan 8.190 nan 0.000 0.445 768 M N -0.015 119.445 119.600 -0.233 0.000 2.202 768 M HA -0.112 4.345 4.480 -0.038 0.000 0.262 768 M C 2.150 178.379 176.300 -0.119 0.000 1.063 768 M CA 1.610 56.820 55.300 -0.150 0.000 1.097 768 M CB -1.277 31.248 32.600 -0.124 0.000 1.382 768 M HN 0.398 nan 8.290 nan 0.000 0.413 769 S N -1.141 114.472 115.700 -0.144 0.000 2.524 769 S HA 0.075 4.522 4.470 -0.038 0.000 0.216 769 S C 0.465 175.043 174.600 -0.036 0.000 0.987 769 S CA -0.410 57.731 58.200 -0.099 0.000 0.909 769 S CB -0.212 62.911 63.200 -0.128 0.000 0.781 769 S HN 0.487 nan 8.310 nan 0.000 0.521 770 F N 2.508 122.286 119.950 -0.286 0.000 2.943 770 F HA -0.245 4.260 4.527 -0.037 0.000 0.258 770 F C -0.231 175.389 175.800 -0.300 0.000 0.995 770 F CA 0.451 58.245 58.000 -0.343 0.000 0.896 770 F CB -1.328 37.501 39.000 -0.285 0.000 0.821 770 F HN 0.199 nan 8.300 nan 0.000 0.828 771 E N 0.854 120.809 120.200 -0.410 0.000 2.356 771 E HA 0.443 4.771 4.350 -0.038 0.000 0.275 771 E C -1.275 175.113 176.600 -0.352 0.000 0.904 771 E CA -1.430 54.775 56.400 -0.324 0.000 0.757 771 E CB 1.911 31.513 29.700 -0.165 0.000 1.232 771 E HN 0.062 nan 8.360 nan 0.000 0.442 772 L N 3.797 124.887 121.223 -0.222 0.000 2.356 772 L HA 0.261 4.579 4.340 -0.038 0.000 0.282 772 L C -0.991 175.882 176.870 0.005 0.000 1.132 772 L CA 0.174 54.964 54.840 -0.084 0.000 0.923 772 L CB -0.286 41.796 42.059 0.038 0.000 1.278 772 L HN 0.427 nan 8.230 nan 0.000 0.436 773 L N 6.773 127.989 121.223 -0.012 0.000 2.426 773 L HA 0.338 4.656 4.340 -0.038 0.000 0.271 773 L C -1.738 175.292 176.870 0.266 0.000 1.169 773 L CA -1.792 53.095 54.840 0.078 0.000 0.836 773 L CB 0.372 42.429 42.059 -0.003 0.000 1.112 773 L HN 0.437 nan 8.230 nan 0.000 0.465 774 P HA 0.054 nan 4.420 nan 0.000 0.271 774 P C 0.138 177.432 177.300 -0.010 0.000 1.218 774 P CA -0.057 63.061 63.100 0.029 0.000 0.780 774 P CB 1.002 32.711 31.700 0.014 0.000 0.901 775 L N 1.414 122.481 121.223 -0.259 0.000 2.638 775 L HA 0.097 4.414 4.340 -0.038 0.000 0.232 775 L C 1.117 177.949 176.870 -0.064 0.000 1.099 775 L CA 0.606 55.270 54.840 -0.292 0.000 0.883 775 L CB -0.092 41.576 42.059 -0.652 0.000 1.136 775 L HN 0.368 nan 8.230 nan 0.000 0.492 776 D N -1.702 118.696 120.400 -0.004 0.000 2.513 776 D HA 0.138 4.755 4.640 -0.038 0.000 0.222 776 D C 0.205 176.549 176.300 0.073 0.000 1.210 776 D CA 0.206 54.279 54.000 0.122 0.000 0.825 776 D CB 0.492 41.452 40.800 0.268 0.000 1.037 776 D HN 0.182 nan 8.370 nan 0.000 0.506 777 S N 0.000 115.725 115.700 0.041 0.000 2.498 777 S HA 0.000 4.447 4.470 -0.038 0.000 0.327 777 S CA 0.000 58.223 58.200 0.038 0.000 1.107 777 S CB 0.000 63.225 63.200 0.042 0.000 0.593 777 S HN 0.000 nan 8.310 nan 0.000 0.517