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 3fa2_1_B DATA FIRST_RESID 568 DATA SEQUENCE GPLVLIGSGL SSEQQKMLSE LAVILKAKKY TEFDSTVTHV VVPGDAVQST DATA SEQUENCE LKCMLGILNG CWILKFEWVK ACLRRKVCEQ EEKYEIPEGP RRSRLNREQL DATA SEQUENCE LPKLFDGCYF YLWGTFKHHP KDNLIKLVTA GGGQILSRKP KXXSDVTQTI DATA SEQUENCE NTVAYHARPD SDQRFCTQYI IYEDLCNYHP XRVRQGKVWK APSSWFIDCV DATA SEQUENCE MSFELLPL 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 3.114 3.960 -1.409 0.000 0.244 568 G C 0.000 174.904 174.900 0.006 0.000 0.946 568 G CA 0.000 45.105 45.100 0.009 0.000 0.502 569 P HA 0.074 nan 4.420 nan 0.000 0.263 569 P C 0.860 178.148 177.300 -0.019 0.000 1.162 569 P CA 0.100 63.189 63.100 -0.018 0.000 0.758 569 P CB 0.623 32.304 31.700 -0.032 0.000 0.773 570 L N 1.899 123.113 121.223 -0.016 0.000 2.483 570 L HA 0.174 3.668 4.340 -1.409 0.000 0.275 570 L C 0.137 176.960 176.870 -0.077 0.000 1.220 570 L CA -0.128 54.707 54.840 -0.008 0.000 0.833 570 L CB 0.199 42.228 42.059 -0.051 0.000 1.102 570 L HN 0.112 nan 8.230 nan 0.000 0.490 571 V N 4.185 124.051 119.914 -0.080 0.000 2.524 571 V HA 0.405 3.679 4.120 -1.409 0.000 0.297 571 V C -0.067 175.941 176.094 -0.143 0.000 1.035 571 V CA -0.417 61.734 62.300 -0.248 0.000 0.867 571 V CB 1.764 33.344 31.823 -0.406 0.000 1.004 571 V HN 0.494 nan 8.190 nan 0.000 0.426 572 L N 5.522 126.663 121.223 -0.138 0.000 2.334 572 L HA 0.771 4.266 4.340 -1.409 0.000 0.272 572 L C -0.509 176.384 176.870 0.037 0.000 1.020 572 L CA -0.697 54.153 54.840 0.016 0.000 0.812 572 L CB 2.158 44.242 42.059 0.042 0.000 1.264 572 L HN 0.552 nan 8.230 nan 0.000 0.439 573 I N -0.153 120.497 120.570 0.133 0.000 2.841 573 I HA 0.655 3.979 4.170 -1.409 0.000 0.298 573 I C -0.744 175.481 176.117 0.180 0.000 1.304 573 I CA -0.270 61.128 61.300 0.164 0.000 1.019 573 I CB 2.430 40.557 38.000 0.212 0.000 1.282 573 I HN 0.647 nan 8.210 nan 0.000 0.432 574 G N 2.540 111.436 108.800 0.161 0.000 2.420 574 G HA2 0.566 3.681 3.960 -1.409 0.000 0.331 574 G HA3 0.566 3.681 3.960 -1.409 0.000 0.331 574 G C -1.513 173.458 174.900 0.118 0.000 1.168 574 G CA -0.442 44.746 45.100 0.147 0.000 0.936 574 G HN 0.485 nan 8.290 nan 0.000 0.479 575 S N 0.232 115.992 115.700 0.100 0.000 2.707 575 S HA 0.546 4.170 4.470 -1.409 0.000 0.312 575 S C 0.850 175.478 174.600 0.046 0.000 1.116 575 S CA 0.613 58.856 58.200 0.072 0.000 1.078 575 S CB 0.459 63.700 63.200 0.068 0.000 0.997 575 S HN 2.326 nan 8.310 nan 0.000 0.477 576 G N 3.676 112.493 108.800 0.028 0.000 2.143 576 G HA2 -0.188 2.926 3.960 -1.409 0.000 0.249 576 G HA3 -0.188 2.926 3.960 -1.409 0.000 0.249 576 G C -0.049 174.838 174.900 -0.023 0.000 0.981 576 G CA 0.252 45.355 45.100 0.005 0.000 0.665 576 G HN 0.737 nan 8.290 nan 0.000 0.528 577 L N 1.757 122.965 121.223 -0.025 0.000 2.397 577 L HA 0.468 3.962 4.340 -1.409 0.000 0.271 577 L C 1.601 178.419 176.870 -0.087 0.000 1.148 577 L CA 0.033 54.820 54.840 -0.089 0.000 0.825 577 L CB 1.097 43.116 42.059 -0.066 0.000 1.117 577 L HN 0.469 nan 8.230 nan 0.000 0.456 578 S N 1.333 116.952 115.700 -0.135 0.000 2.617 578 S HA 0.089 3.714 4.470 -1.409 0.000 0.259 578 S C 1.170 175.724 174.600 -0.077 0.000 1.301 578 S CA -0.386 57.757 58.200 -0.096 0.000 0.984 578 S CB 1.227 64.362 63.200 -0.109 0.000 0.954 578 S HN 0.604 nan 8.310 nan 0.000 0.572 579 S N 0.567 116.239 115.700 -0.046 0.000 2.370 579 S HA -0.140 3.484 4.470 -1.409 0.000 0.226 579 S C 1.862 176.446 174.600 -0.026 0.000 1.033 579 S CA 1.611 59.796 58.200 -0.025 0.000 1.011 579 S CB -0.781 62.410 63.200 -0.015 0.000 0.852 579 S HN 0.878 nan 8.310 nan 0.000 0.457 580 E N 1.592 121.768 120.200 -0.040 0.000 2.085 580 E HA -0.197 3.307 4.350 -1.409 0.000 0.194 580 E C 2.048 178.633 176.600 -0.025 0.000 0.994 580 E CA 1.605 57.989 56.400 -0.027 0.000 0.801 580 E CB -0.284 29.395 29.700 -0.035 0.000 0.743 580 E HN 0.586 nan 8.360 nan 0.000 0.453 581 Q N -0.784 118.931 119.800 -0.141 0.000 2.123 581 Q HA -0.134 3.360 4.340 -1.409 0.000 0.199 581 Q C 2.140 178.152 176.000 0.020 0.000 0.966 581 Q CA 1.263 56.911 55.803 -0.259 0.000 0.845 581 Q CB -0.071 28.171 28.738 -0.827 0.000 0.907 581 Q HN 0.181 nan 8.270 nan 0.000 0.439 582 Q N 1.056 120.852 119.800 -0.007 0.000 2.224 582 Q HA -0.130 3.364 4.340 -1.409 0.000 0.203 582 Q C 1.626 177.662 176.000 0.060 0.000 0.970 582 Q CA 1.342 57.172 55.803 0.045 0.000 0.865 582 Q CB 0.135 28.887 28.738 0.023 0.000 0.922 582 Q HN 0.104 nan 8.270 nan 0.000 0.445 583 K N -0.828 119.601 120.400 0.047 0.000 2.031 583 K HA -0.002 3.473 4.320 -1.409 0.000 0.205 583 K C 1.815 178.449 176.600 0.056 0.000 1.049 583 K CA 1.225 57.538 56.287 0.042 0.000 0.939 583 K CB 0.004 32.521 32.500 0.028 0.000 0.717 583 K HN 0.191 nan 8.250 nan 0.000 0.438 584 M N 0.107 119.768 119.600 0.102 0.000 2.229 584 M HA -0.119 3.515 4.480 -1.409 0.000 0.264 584 M C 1.915 178.253 176.300 0.064 0.000 1.063 584 M CA 0.926 56.286 55.300 0.100 0.000 1.114 584 M CB -0.186 32.547 32.600 0.222 0.000 1.387 584 M HN 0.154 nan 8.290 nan 0.000 0.420 585 L N -0.124 121.182 121.223 0.138 0.000 2.093 585 L HA -0.095 3.399 4.340 -1.409 0.000 0.208 585 L C 2.364 179.255 176.870 0.035 0.000 1.085 585 L CA 1.795 56.693 54.840 0.098 0.000 0.755 585 L CB -0.666 41.498 42.059 0.175 0.000 0.904 585 L HN 0.139 nan 8.230 nan 0.000 0.435 586 S N -0.351 115.373 115.700 0.040 0.000 2.359 586 S HA -0.216 3.409 4.470 -1.409 0.000 0.224 586 S C 1.761 176.355 174.600 -0.011 0.000 1.035 586 S CA 1.583 59.794 58.200 0.018 0.000 1.018 586 S CB -0.346 62.868 63.200 0.024 0.000 0.876 586 S HN 0.549 nan 8.310 nan 0.000 0.448 587 E N 0.590 120.780 120.200 -0.017 0.000 2.085 587 E HA -0.183 3.321 4.350 -1.409 0.000 0.194 587 E C 2.106 178.658 176.600 -0.080 0.000 0.994 587 E CA 1.155 57.529 56.400 -0.043 0.000 0.801 587 E CB -0.268 29.405 29.700 -0.044 0.000 0.743 587 E HN 0.272 nan 8.360 nan 0.000 0.453 588 L N 0.797 121.954 121.223 -0.109 0.000 2.056 588 L HA -0.078 3.416 4.340 -1.409 0.000 0.207 588 L C 2.191 178.975 176.870 -0.144 0.000 1.078 588 L CA 1.899 56.631 54.840 -0.180 0.000 0.749 588 L CB -0.546 41.346 42.059 -0.278 0.000 0.901 588 L HN 0.035 nan 8.230 nan 0.000 0.433 589 A N -0.612 122.154 122.820 -0.091 0.000 1.940 589 A HA -0.178 3.296 4.320 -1.409 0.000 0.219 589 A C 2.337 179.882 177.584 -0.065 0.000 1.176 589 A CA 2.328 54.322 52.037 -0.071 0.000 0.631 589 A CB -1.381 17.595 19.000 -0.041 0.000 0.814 589 A HN 0.536 nan 8.150 nan 0.000 0.446 590 V N -1.853 118.027 119.914 -0.056 0.000 2.427 590 V HA -0.187 3.087 4.120 -1.409 0.000 0.248 590 V C 2.191 178.250 176.094 -0.059 0.000 1.051 590 V CA 1.926 64.198 62.300 -0.048 0.000 1.048 590 V CB -0.880 30.921 31.823 -0.037 0.000 0.666 590 V HN 0.447 nan 8.190 nan 0.000 0.456 591 I N 0.344 120.866 120.570 -0.080 0.000 2.264 591 I HA -0.196 3.129 4.170 -1.409 0.000 0.248 591 I C 2.267 178.333 176.117 -0.086 0.000 1.111 591 I CA 1.883 63.129 61.300 -0.090 0.000 1.382 591 I CB -0.231 37.696 38.000 -0.123 0.000 1.060 591 I HN 0.291 nan 8.210 nan 0.000 0.418 592 L N -0.021 121.146 121.223 -0.094 0.000 2.592 592 L HA 0.090 3.585 4.340 -1.409 0.000 0.227 592 L C 0.775 177.611 176.870 -0.057 0.000 1.127 592 L CA 0.086 54.878 54.840 -0.080 0.000 0.884 592 L CB -0.372 41.630 42.059 -0.095 0.000 1.065 592 L HN 0.156 nan 8.230 nan 0.000 0.457 593 K N -0.112 120.257 120.400 -0.051 0.000 3.020 593 K HA -0.210 3.264 4.320 -1.409 0.000 0.266 593 K C 0.429 177.005 176.600 -0.040 0.000 1.067 593 K CA 0.521 56.785 56.287 -0.038 0.000 0.780 593 K CB -1.425 31.058 32.500 -0.028 0.000 1.220 593 K HN 0.425 nan 8.250 nan 0.000 0.483 594 A N 1.324 124.112 122.820 -0.054 0.000 2.302 594 A HA 0.362 3.836 4.320 -1.409 0.000 0.285 594 A C 0.265 177.807 177.584 -0.070 0.000 1.105 594 A CA -0.376 51.620 52.037 -0.068 0.000 0.816 594 A CB 0.520 19.469 19.000 -0.086 0.000 1.067 594 A HN 0.221 nan 8.150 nan 0.000 0.489 595 K N 0.679 121.018 120.400 -0.102 0.000 2.202 595 K HA 0.305 3.780 4.320 -1.409 0.000 0.264 595 K C -0.192 176.314 176.600 -0.157 0.000 1.010 595 K CA -0.065 56.152 56.287 -0.117 0.000 0.940 595 K CB 0.714 33.097 32.500 -0.194 0.000 0.983 595 K HN 0.624 nan 8.250 nan 0.000 0.475 596 K N 2.646 123.008 120.400 -0.063 0.000 2.463 596 K HA 0.227 3.701 4.320 -1.409 0.000 0.255 596 K C -1.485 175.213 176.600 0.163 0.000 0.942 596 K CA -0.620 55.656 56.287 -0.017 0.000 0.814 596 K CB 0.756 33.276 32.500 0.034 0.000 1.122 596 K HN 0.341 nan 8.250 nan 0.000 0.425 597 Y N 0.738 121.057 120.300 0.031 0.000 2.496 597 Y HA 0.200 3.904 4.550 -1.411 0.000 0.331 597 Y C 1.628 177.557 175.900 0.048 0.000 1.140 597 Y CA -1.118 56.999 58.100 0.027 0.000 1.166 597 Y CB 1.872 40.336 38.460 0.007 0.000 1.249 597 Y HN 0.724 nan 8.280 nan 0.000 0.479 598 T N -3.247 111.433 114.554 0.210 0.000 3.001 598 T HA 0.237 3.741 4.350 -1.409 0.000 0.251 598 T C -0.078 174.702 174.700 0.135 0.000 1.040 598 T CA 0.020 62.204 62.100 0.139 0.000 0.985 598 T CB 0.268 69.188 68.868 0.086 0.000 1.011 598 T HN 0.399 nan 8.240 nan 0.000 0.509 599 E N 1.029 121.307 120.200 0.131 0.000 2.222 599 E HA 0.421 3.925 4.350 -1.409 0.000 0.267 599 E C -1.573 175.142 176.600 0.191 0.000 0.884 599 E CA -1.165 55.311 56.400 0.126 0.000 0.764 599 E CB 1.846 31.570 29.700 0.039 0.000 1.169 599 E HN 0.280 nan 8.360 nan 0.000 0.413 600 F N 2.390 122.395 119.950 0.092 0.000 2.504 600 F HA 0.124 3.809 4.527 -1.402 0.000 0.369 600 F C -0.097 175.763 175.800 0.100 0.000 1.082 600 F CA 0.445 58.514 58.000 0.115 0.000 1.216 600 F CB 0.463 39.509 39.000 0.077 0.000 1.108 600 F HN 0.208 nan 8.300 nan 0.000 0.554 601 D N 2.229 122.333 120.400 -0.494 0.000 2.374 601 D HA 0.171 3.966 4.640 -1.409 0.000 0.239 601 D C 0.712 176.568 176.300 -0.740 0.000 0.991 601 D CA -0.115 53.676 54.000 -0.348 0.000 0.960 601 D CB 1.951 42.712 40.800 -0.065 0.000 1.284 601 D HN 0.474 nan 8.370 nan 0.000 0.512 602 S N -1.253 114.290 115.700 -0.263 0.000 2.481 602 S HA -0.150 3.474 4.470 -1.409 0.000 0.231 602 S C 1.600 176.109 174.600 -0.152 0.000 0.996 602 S CA 1.353 59.468 58.200 -0.142 0.000 0.942 602 S CB -0.577 62.633 63.200 0.018 0.000 0.768 602 S HN 0.583 nan 8.310 nan 0.000 0.520 603 T N -0.262 114.213 114.554 -0.132 0.000 3.072 603 T HA 0.158 3.663 4.350 -1.409 0.000 0.266 603 T C 0.656 175.279 174.700 -0.130 0.000 1.127 603 T CA 0.048 62.104 62.100 -0.074 0.000 1.107 603 T CB -0.797 68.079 68.868 0.014 0.000 0.910 603 T HN 0.179 nan 8.240 nan 0.000 0.513 604 V N 3.587 123.344 119.914 -0.262 0.000 2.557 604 V HA 0.123 3.397 4.120 -1.409 0.000 0.301 604 V C 1.955 178.003 176.094 -0.077 0.000 1.026 604 V CA 0.980 63.134 62.300 -0.243 0.000 1.137 604 V CB 0.706 32.271 31.823 -0.430 0.000 0.917 604 V HN 0.767 nan 8.190 nan 0.000 0.484 605 T N 1.283 115.859 114.554 0.036 0.000 3.034 605 T HA 0.150 3.654 4.350 -1.409 0.000 0.248 605 T C 0.421 175.208 174.700 0.144 0.000 1.040 605 T CA 0.240 62.421 62.100 0.135 0.000 1.107 605 T CB 0.086 69.116 68.868 0.269 0.000 0.932 605 T HN 0.654 nan 8.240 nan 0.000 0.474 606 H N -0.084 119.034 119.070 0.079 0.000 2.667 606 H HA 0.720 4.431 4.556 -1.409 0.000 0.353 606 H C -1.397 173.990 175.328 0.099 0.000 1.072 606 H CA -0.728 55.372 56.048 0.086 0.000 1.214 606 H CB 2.140 31.903 29.762 0.002 0.000 1.600 606 H HN 0.046 nan 8.280 nan 0.000 0.527 607 V N 4.200 124.227 119.914 0.188 0.000 2.444 607 V HA 0.354 3.629 4.120 -1.409 0.000 0.294 607 V C -0.454 175.732 176.094 0.154 0.000 1.022 607 V CA -0.776 61.631 62.300 0.179 0.000 0.850 607 V CB 1.760 33.673 31.823 0.151 0.000 0.992 607 V HN 0.506 nan 8.190 nan 0.000 0.426 608 V N 5.840 125.867 119.914 0.189 0.000 2.435 608 V HA 0.629 3.903 4.120 -1.409 0.000 0.290 608 V C 0.019 176.226 176.094 0.189 0.000 1.030 608 V CA -0.538 61.895 62.300 0.221 0.000 0.881 608 V CB 1.844 33.863 31.823 0.327 0.000 0.983 608 V HN 0.755 nan 8.190 nan 0.000 0.445 609 V N 3.193 123.212 119.914 0.175 0.000 3.019 609 V HA 0.643 3.917 4.120 -1.409 0.000 0.317 609 V C -1.828 174.354 176.094 0.145 0.000 1.094 609 V CA -1.878 60.498 62.300 0.126 0.000 1.000 609 V CB 1.887 33.764 31.823 0.090 0.000 1.060 609 V HN 0.586 nan 8.190 nan 0.000 0.443 610 P HA 0.183 nan 4.420 nan 0.000 0.222 610 P C 0.630 177.989 177.300 0.098 0.000 1.153 610 P CA 1.479 64.600 63.100 0.035 0.000 0.798 610 P CB 0.331 32.009 31.700 -0.036 0.000 0.796 611 G N -0.712 108.144 108.800 0.093 0.000 3.086 611 G HA2 0.250 3.364 3.960 -1.409 0.000 0.282 611 G HA3 0.250 3.364 3.960 -1.409 0.000 0.282 611 G C -0.281 174.675 174.900 0.093 0.000 1.343 611 G CA -0.272 44.882 45.100 0.090 0.000 0.895 611 G HN -0.238 nan 8.290 nan 0.000 0.557 612 D N 0.178 120.622 120.400 0.074 0.000 2.363 612 D HA 0.259 4.054 4.640 -1.409 0.000 0.220 612 D C 1.084 177.412 176.300 0.047 0.000 0.994 612 D CA 0.941 54.980 54.000 0.065 0.000 0.890 612 D CB 0.424 41.255 40.800 0.052 0.000 0.906 612 D HN 0.486 nan 8.370 nan 0.000 0.530 613 A N 0.134 122.978 122.820 0.041 0.000 2.401 613 A HA 0.533 4.007 4.320 -1.409 0.000 0.310 613 A C -0.513 177.085 177.584 0.024 0.000 1.075 613 A CA -0.612 51.441 52.037 0.025 0.000 0.746 613 A CB 2.116 21.125 19.000 0.016 0.000 1.277 613 A HN -0.032 nan 8.150 nan 0.000 0.425 614 V N 1.335 121.256 119.914 0.011 0.000 2.785 614 V HA 0.377 3.651 4.120 -1.409 0.000 0.300 614 V C -0.156 175.939 176.094 0.001 0.000 1.062 614 V CA -0.064 62.240 62.300 0.006 0.000 1.029 614 V CB 1.354 33.170 31.823 -0.011 0.000 1.024 614 V HN 0.983 nan 8.190 nan 0.000 0.477 615 Q N 3.031 122.834 119.800 0.004 0.000 2.266 615 Q HA 0.440 3.934 4.340 -1.409 0.000 0.261 615 Q C -0.061 175.945 176.000 0.010 0.000 0.985 615 Q CA -0.396 55.412 55.803 0.008 0.000 0.873 615 Q CB 1.550 30.297 28.738 0.015 0.000 1.306 615 Q HN 0.810 nan 8.270 nan 0.000 0.447 616 S N -0.234 115.482 115.700 0.026 0.000 3.697 616 S HA 0.111 3.735 4.470 -1.409 0.000 0.207 616 S C 0.179 174.872 174.600 0.155 0.000 1.459 616 S CA -0.703 57.538 58.200 0.068 0.000 1.122 616 S CB -0.922 62.324 63.200 0.078 0.000 1.311 616 S HN 0.608 nan 8.310 nan 0.000 0.487 617 T N -0.765 113.842 114.554 0.087 0.000 2.918 617 T HA 0.470 3.974 4.350 -1.409 0.000 0.283 617 T C 0.989 175.746 174.700 0.096 0.000 1.001 617 T CA -0.951 61.207 62.100 0.097 0.000 1.041 617 T CB 1.093 69.987 68.868 0.043 0.000 1.028 617 T HN 0.175 nan 8.240 nan 0.000 0.511 618 L N 1.361 122.669 121.223 0.141 0.000 2.042 618 L HA -0.012 3.482 4.340 -1.409 0.000 0.210 618 L C 2.520 179.329 176.870 -0.102 0.000 1.076 618 L CA 1.839 56.707 54.840 0.047 0.000 0.749 618 L CB -0.866 41.249 42.059 0.093 0.000 0.893 618 L HN 0.767 nan 8.230 nan 0.000 0.432 619 K N -1.613 118.748 120.400 -0.066 0.000 2.057 619 K HA -0.164 3.310 4.320 -1.409 0.000 0.207 619 K C 2.147 178.620 176.600 -0.211 0.000 1.049 619 K CA 1.616 57.825 56.287 -0.130 0.000 0.931 619 K CB -0.515 32.013 32.500 0.047 0.000 0.714 619 K HN 0.419 nan 8.250 nan 0.000 0.440 620 C N 0.797 120.034 119.300 -0.103 0.000 2.446 620 C HA -0.031 3.583 4.460 -1.409 0.000 0.277 620 C C 2.665 177.557 174.990 -0.164 0.000 1.275 620 C CA 0.618 59.578 59.018 -0.097 0.000 1.727 620 C CB -0.530 27.187 27.740 -0.038 0.000 2.010 620 C HN 0.464 nan 8.230 nan 0.000 0.486 621 M N 0.048 119.544 119.600 -0.174 0.000 2.099 621 M HA -0.108 3.527 4.480 -1.409 0.000 0.262 621 M C 2.141 178.277 176.300 -0.273 0.000 1.067 621 M CA 1.720 56.900 55.300 -0.200 0.000 1.124 621 M CB -0.503 31.982 32.600 -0.192 0.000 1.353 621 M HN 0.337 nan 8.290 nan 0.000 0.410 622 L N -0.333 120.653 121.223 -0.396 0.000 2.127 622 L HA -0.152 3.343 4.340 -1.409 0.000 0.211 622 L C 2.610 179.054 176.870 -0.710 0.000 1.089 622 L CA 1.244 55.730 54.840 -0.590 0.000 0.757 622 L CB -1.207 40.333 42.059 -0.865 0.000 0.899 622 L HN 0.433 nan 8.230 nan 0.000 0.434 623 G N 0.339 108.747 108.800 -0.654 0.000 2.404 623 G HA2 -0.218 2.896 3.960 -1.409 0.000 0.215 623 G HA3 -0.218 2.896 3.960 -1.409 0.000 0.215 623 G C 1.573 176.386 174.900 -0.144 0.000 1.174 623 G CA 0.582 45.539 45.100 -0.238 0.000 0.780 623 G HN 0.241 nan 8.290 nan 0.000 0.537 624 I N 0.557 121.020 120.570 -0.180 0.000 2.127 624 I HA -0.179 3.145 4.170 -1.409 0.000 0.241 624 I C 2.675 178.679 176.117 -0.189 0.000 1.075 624 I CA 0.913 62.101 61.300 -0.186 0.000 1.334 624 I CB -0.185 37.725 38.000 -0.150 0.000 1.040 624 I HN 0.105 nan 8.210 nan 0.000 0.405 625 L N 0.226 121.364 121.223 -0.142 0.000 2.265 625 L HA -0.198 3.296 4.340 -1.409 0.000 0.215 625 L C 1.824 178.655 176.870 -0.067 0.000 1.117 625 L CA 1.022 55.814 54.840 -0.079 0.000 0.782 625 L CB -0.657 41.352 42.059 -0.084 0.000 0.914 625 L HN 0.334 nan 8.230 nan 0.000 0.441 626 N N 0.127 118.797 118.700 -0.050 0.000 2.398 626 N HA 0.012 3.906 4.740 -1.409 0.000 0.188 626 N C 1.113 176.563 175.510 -0.100 0.000 1.122 626 N CA 0.795 53.852 53.050 0.011 0.000 0.866 626 N CB 0.375 38.996 38.487 0.225 0.000 0.970 626 N HN 0.255 nan 8.380 nan 0.000 0.462 627 G N -0.387 108.284 108.800 -0.214 0.000 2.147 627 G HA2 -0.266 2.849 3.960 -1.409 0.000 0.244 627 G HA3 -0.266 2.849 3.960 -1.409 0.000 0.244 627 G C 0.186 174.871 174.900 -0.358 0.000 1.005 627 G CA 0.299 45.202 45.100 -0.329 0.000 0.713 627 G HN 0.391 nan 8.290 nan 0.000 0.515 628 C N -0.637 118.506 119.300 -0.261 0.000 2.580 628 C HA 0.510 4.125 4.460 -1.409 0.000 0.371 628 C C 1.198 175.964 174.990 -0.372 0.000 1.308 628 C CA -0.576 58.287 59.018 -0.258 0.000 2.428 628 C CB -0.171 27.546 27.740 -0.038 0.000 2.529 628 C HN 0.457 nan 8.230 nan 0.000 0.657 629 W N 2.066 123.169 121.300 -0.328 0.000 2.251 629 W HA 0.398 4.214 4.660 -1.407 0.000 0.327 629 W C -0.101 176.270 176.519 -0.247 0.000 1.361 629 W CA -0.337 56.785 57.345 -0.371 0.000 1.234 629 W CB 0.113 29.179 29.460 -0.657 0.000 1.212 629 W HN 0.219 nan 8.180 nan 0.000 0.557 630 I N 5.740 126.341 120.570 0.051 0.000 2.382 630 I HA 0.387 3.711 4.170 -1.409 0.000 0.286 630 I C -0.404 175.745 176.117 0.054 0.000 1.002 630 I CA -1.208 60.113 61.300 0.035 0.000 1.135 630 I CB 0.370 38.367 38.000 -0.005 0.000 1.288 630 I HN 0.299 nan 8.210 nan 0.000 0.448 631 L N 5.416 126.671 121.223 0.053 0.000 2.381 631 L HA 0.506 4.001 4.340 -1.409 0.000 0.268 631 L C 0.235 177.188 176.870 0.138 0.000 0.997 631 L CA -1.030 53.840 54.840 0.050 0.000 0.818 631 L CB 2.418 44.402 42.059 -0.124 0.000 1.310 631 L HN 0.455 nan 8.230 nan 0.000 0.416 632 K N 0.933 121.445 120.400 0.187 0.000 2.355 632 K HA 0.035 3.509 4.320 -1.409 0.000 0.270 632 K C 0.622 177.384 176.600 0.270 0.000 1.003 632 K CA -0.227 56.199 56.287 0.231 0.000 0.957 632 K CB 0.794 33.448 32.500 0.255 0.000 0.939 632 K HN 0.407 nan 8.250 nan 0.000 0.482 633 F N 2.279 122.302 119.950 0.121 0.000 2.307 633 F HA -0.190 3.491 4.527 -1.410 0.000 0.301 633 F C 1.968 177.794 175.800 0.043 0.000 1.076 633 F CA 1.520 59.576 58.000 0.093 0.000 1.383 633 F CB -0.046 38.990 39.000 0.060 0.000 1.055 633 F HN 0.679 nan 8.300 nan 0.000 0.526 634 E N -0.499 119.743 120.200 0.071 0.000 2.273 634 E HA -0.301 3.203 4.350 -1.409 0.000 0.198 634 E C 1.811 178.133 176.600 -0.464 0.000 1.002 634 E CA 1.617 57.985 56.400 -0.054 0.000 0.828 634 E CB -0.673 29.169 29.700 0.237 0.000 0.747 634 E HN 0.622 nan 8.360 nan 0.000 0.491 635 W N -0.331 120.474 121.300 -0.826 0.000 2.355 635 W HA -0.207 3.608 4.660 -1.407 0.000 0.309 635 W C 1.849 177.938 176.519 -0.716 0.000 1.206 635 W CA 1.776 58.439 57.345 -1.136 0.000 1.284 635 W CB -0.562 28.498 29.460 -0.666 0.000 1.145 635 W HN -0.057 nan 8.180 nan 0.000 0.502 636 V N 1.816 121.303 119.914 -0.711 0.000 2.295 636 V HA -0.352 2.923 4.120 -1.409 0.000 0.246 636 V C 2.433 178.044 176.094 -0.806 0.000 1.049 636 V CA 2.520 64.284 62.300 -0.893 0.000 1.024 636 V CB -1.036 30.166 31.823 -1.035 0.000 0.648 636 V HN 0.170 nan 8.190 nan 0.000 0.447 637 K N 0.765 120.697 120.400 -0.780 0.000 2.026 637 K HA -0.120 3.355 4.320 -1.409 0.000 0.208 637 K C 2.391 178.770 176.600 -0.368 0.000 1.048 637 K CA 1.548 57.557 56.287 -0.463 0.000 0.929 637 K CB -0.607 31.715 32.500 -0.296 0.000 0.713 637 K HN 0.438 nan 8.250 nan 0.000 0.439 638 A N 1.870 124.452 122.820 -0.396 0.000 1.873 638 A HA -0.230 3.244 4.320 -1.409 0.000 0.218 638 A C 2.606 179.984 177.584 -0.345 0.000 1.193 638 A CA 1.893 53.752 52.037 -0.297 0.000 0.629 638 A CB -1.257 17.588 19.000 -0.259 0.000 0.826 638 A HN 0.455 nan 8.150 nan 0.000 0.447 639 C N -0.845 118.123 119.300 -0.553 0.000 2.413 639 C HA -0.098 3.517 4.460 -1.409 0.000 0.276 639 C C 2.628 177.396 174.990 -0.370 0.000 1.236 639 C CA 1.110 59.809 59.018 -0.530 0.000 1.735 639 C CB -1.567 25.661 27.740 -0.852 0.000 2.031 639 C HN 0.623 nan 8.230 nan 0.000 0.474 640 L N 0.241 121.244 121.223 -0.367 0.000 2.201 640 L HA -0.114 3.380 4.340 -1.409 0.000 0.212 640 L C 2.778 179.541 176.870 -0.179 0.000 1.105 640 L CA 1.150 55.839 54.840 -0.251 0.000 0.775 640 L CB -0.621 41.297 42.059 -0.235 0.000 0.913 640 L HN 0.382 nan 8.230 nan 0.000 0.440 641 R N 0.552 120.946 120.500 -0.176 0.000 2.075 641 R HA -0.095 3.400 4.340 -1.409 0.000 0.232 641 R C 2.063 178.300 176.300 -0.104 0.000 1.126 641 R CA 1.380 57.408 56.100 -0.120 0.000 0.963 641 R CB 0.088 30.326 30.300 -0.104 0.000 0.858 641 R HN 0.226 nan 8.270 nan 0.000 0.435 642 R N -0.201 120.227 120.500 -0.121 0.000 2.365 642 R HA 0.160 3.654 4.340 -1.409 0.000 0.223 642 R C -0.306 175.933 176.300 -0.102 0.000 0.899 642 R CA -0.241 55.802 56.100 -0.096 0.000 1.059 642 R CB 0.740 30.989 30.300 -0.085 0.000 1.086 642 R HN -0.026 nan 8.270 nan 0.000 0.522 643 K N 0.790 121.111 120.400 -0.132 0.000 3.278 643 K HA -0.141 3.333 4.320 -1.409 0.000 0.270 643 K C -1.018 175.510 176.600 -0.120 0.000 0.955 643 K CA 0.543 56.753 56.287 -0.130 0.000 0.723 643 K CB -1.766 30.676 32.500 -0.097 0.000 1.382 643 K HN 0.057 nan 8.250 nan 0.000 0.461 644 V N -0.144 119.682 119.914 -0.147 0.000 2.888 644 V HA 0.164 3.439 4.120 -1.409 0.000 0.309 644 V C 0.083 176.077 176.094 -0.167 0.000 1.114 644 V CA -1.235 60.993 62.300 -0.120 0.000 0.940 644 V CB 2.475 34.248 31.823 -0.083 0.000 1.021 644 V HN 0.507 nan 8.190 nan 0.000 0.426 645 C N 4.756 123.986 119.300 -0.117 0.000 2.492 645 C HA 0.312 3.926 4.460 -1.409 0.000 0.362 645 C C 0.711 175.708 174.990 0.012 0.000 1.207 645 C CA -0.307 58.658 59.018 -0.088 0.000 1.626 645 C CB -1.639 26.097 27.740 -0.006 0.000 2.239 645 C HN 0.894 nan 8.230 nan 0.000 0.547 646 E N 3.128 123.333 120.200 0.009 0.000 2.392 646 E HA 0.066 3.570 4.350 -1.409 0.000 0.259 646 E C 0.032 176.800 176.600 0.279 0.000 1.108 646 E CA -0.065 56.417 56.400 0.137 0.000 0.916 646 E CB 0.594 30.385 29.700 0.152 0.000 0.989 646 E HN 0.684 nan 8.360 nan 0.000 0.432 647 Q N 1.902 121.804 119.800 0.170 0.000 2.262 647 Q HA -0.122 3.373 4.340 -1.409 0.000 0.298 647 Q C 0.460 176.460 176.000 -0.000 0.000 1.083 647 Q CA 0.407 56.240 55.803 0.050 0.000 0.962 647 Q CB 0.351 29.102 28.738 0.020 0.000 1.104 647 Q HN 0.462 nan 8.270 nan 0.000 0.376 648 E N 2.394 122.349 120.200 -0.410 0.000 2.153 648 E HA -0.219 3.285 4.350 -1.409 0.000 0.194 648 E C 1.223 177.526 176.600 -0.495 0.000 0.988 648 E CA 1.337 57.222 56.400 -0.859 0.000 0.811 648 E CB 0.200 28.646 29.700 -2.090 0.000 0.746 648 E HN 0.562 nan 8.360 nan 0.000 0.466 649 E N 0.763 120.760 120.200 -0.337 0.000 2.160 649 E HA -0.182 3.322 4.350 -1.409 0.000 0.195 649 E C 1.560 178.126 176.600 -0.056 0.000 0.991 649 E CA 1.049 57.437 56.400 -0.019 0.000 0.810 649 E CB -0.099 29.638 29.700 0.063 0.000 0.742 649 E HN 0.178 nan 8.360 nan 0.000 0.466 650 K N -0.471 119.857 120.400 -0.120 0.000 2.280 650 K HA -0.110 3.365 4.320 -1.409 0.000 0.202 650 K C 0.543 176.830 176.600 -0.522 0.000 1.047 650 K CA 1.008 57.098 56.287 -0.329 0.000 0.942 650 K CB 0.039 32.265 32.500 -0.456 0.000 0.739 650 K HN 0.278 nan 8.250 nan 0.000 0.457 651 Y N 0.086 120.365 120.300 -0.034 0.000 2.682 651 Y HA 0.213 3.917 4.550 -1.410 0.000 0.251 651 Y C -0.095 175.787 175.900 -0.029 0.000 1.172 651 Y CA -0.671 57.424 58.100 -0.008 0.000 1.186 651 Y CB 0.477 38.965 38.460 0.047 0.000 1.216 651 Y HN -0.043 nan 8.280 nan 0.000 0.540 652 E N 1.670 121.915 120.200 0.074 0.000 2.289 652 E HA 0.154 3.659 4.350 -1.409 0.000 0.278 652 E C -0.230 176.408 176.600 0.062 0.000 1.032 652 E CA -0.504 55.953 56.400 0.094 0.000 0.854 652 E CB 0.645 30.447 29.700 0.170 0.000 1.046 652 E HN 0.055 nan 8.360 nan 0.000 0.409 653 I N 6.935 127.538 120.570 0.055 0.000 2.662 653 I HA 0.041 3.365 4.170 -1.409 0.000 0.285 653 I C -1.926 174.196 176.117 0.008 0.000 1.161 653 I CA -1.937 59.383 61.300 0.032 0.000 1.415 653 I CB -0.230 37.785 38.000 0.025 0.000 1.385 653 I HN 0.416 nan 8.210 nan 0.000 0.552 654 P HA 0.121 nan 4.420 nan 0.000 0.271 654 P C 0.403 177.692 177.300 -0.019 0.000 1.233 654 P CA 0.049 63.145 63.100 -0.007 0.000 0.789 654 P CB 0.729 32.426 31.700 -0.005 0.000 0.951 655 E N -0.334 119.852 120.200 -0.023 0.000 2.967 655 E HA -0.277 3.227 4.350 -1.409 0.000 0.371 655 E C 1.612 178.190 176.600 -0.037 0.000 1.444 655 E CA 1.688 58.074 56.400 -0.025 0.000 1.223 655 E CB -2.225 27.463 29.700 -0.021 0.000 1.674 655 E HN 0.590 nan 8.360 nan 0.000 0.528 656 G N 2.837 111.616 108.800 -0.034 0.000 2.631 656 G HA2 -0.237 2.878 3.960 -1.409 0.000 0.219 656 G HA3 -0.237 2.878 3.960 -1.409 0.000 0.219 656 G C -0.981 173.859 174.900 -0.100 0.000 1.214 656 G CA 2.492 47.574 45.100 -0.031 0.000 0.785 656 G HN 0.368 nan 8.290 nan 0.000 0.596 657 P HA -0.073 nan 4.420 nan 0.000 0.216 657 P C 1.914 179.079 177.300 -0.225 0.000 1.150 657 P CA 1.396 64.397 63.100 -0.166 0.000 0.837 657 P CB -0.074 31.569 31.700 -0.095 0.000 0.786 658 R N -0.084 120.321 120.500 -0.159 0.000 2.057 658 R HA -0.051 3.444 4.340 -1.409 0.000 0.229 658 R C 2.334 178.506 176.300 -0.214 0.000 1.136 658 R CA 1.292 57.294 56.100 -0.163 0.000 0.952 658 R CB -0.271 29.982 30.300 -0.078 0.000 0.848 658 R HN 0.021 nan 8.270 nan 0.000 0.430 659 R N -0.201 120.196 120.500 -0.172 0.000 2.096 659 R HA -0.154 3.341 4.340 -1.409 0.000 0.240 659 R C 2.549 178.606 176.300 -0.406 0.000 1.139 659 R CA 1.906 57.913 56.100 -0.155 0.000 0.952 659 R CB -0.533 29.767 30.300 0.000 0.000 0.854 659 R HN 0.201 nan 8.270 nan 0.000 0.436 660 S N 0.492 115.734 115.700 -0.763 0.000 2.368 660 S HA -0.200 3.424 4.470 -1.409 0.000 0.225 660 S C 2.051 176.209 174.600 -0.738 0.000 1.030 660 S CA 1.486 58.876 58.200 -1.349 0.000 0.999 660 S CB -0.111 62.335 63.200 -1.256 0.000 0.844 660 S HN 0.340 nan 8.310 nan 0.000 0.459 661 R N 0.287 120.464 120.500 -0.538 0.000 2.066 661 R HA 0.026 3.521 4.340 -1.409 0.000 0.232 661 R C 2.313 178.377 176.300 -0.392 0.000 1.131 661 R CA 1.603 57.404 56.100 -0.498 0.000 0.955 661 R CB -0.474 29.467 30.300 -0.599 0.000 0.851 661 R HN 0.462 nan 8.270 nan 0.000 0.432 662 L N 0.868 121.904 121.223 -0.311 0.000 2.191 662 L HA -0.141 3.353 4.340 -1.409 0.000 0.212 662 L C 2.216 178.991 176.870 -0.159 0.000 1.103 662 L CA 1.360 56.079 54.840 -0.200 0.000 0.769 662 L CB -0.511 41.468 42.059 -0.132 0.000 0.908 662 L HN 0.369 nan 8.230 nan 0.000 0.438 663 N N 0.375 118.958 118.700 -0.195 0.000 2.106 663 N HA -0.214 3.681 4.740 -1.409 0.000 0.188 663 N C 2.022 177.459 175.510 -0.122 0.000 1.029 663 N CA 1.036 54.026 53.050 -0.099 0.000 0.848 663 N CB -0.005 38.438 38.487 -0.073 0.000 1.007 663 N HN 0.081 nan 8.380 nan 0.000 0.423 664 R N 0.740 121.117 120.500 -0.205 0.000 2.083 664 R HA -0.126 3.368 4.340 -1.409 0.000 0.237 664 R C 1.654 177.868 176.300 -0.143 0.000 1.137 664 R CA 1.778 57.775 56.100 -0.173 0.000 0.951 664 R CB -0.165 29.999 30.300 -0.226 0.000 0.851 664 R HN 0.410 nan 8.270 nan 0.000 0.434 665 E N -0.081 120.020 120.200 -0.165 0.000 2.204 665 E HA -0.213 3.292 4.350 -1.409 0.000 0.195 665 E C 1.698 178.247 176.600 -0.085 0.000 0.990 665 E CA 1.079 57.402 56.400 -0.127 0.000 0.821 665 E CB 0.072 29.687 29.700 -0.141 0.000 0.750 665 E HN 0.513 nan 8.360 nan 0.000 0.477 666 Q N 0.026 119.779 119.800 -0.078 0.000 2.320 666 Q HA 0.152 3.647 4.340 -1.409 0.000 0.201 666 Q C 0.046 176.013 176.000 -0.055 0.000 0.910 666 Q CA -0.081 55.690 55.803 -0.052 0.000 0.946 666 Q CB 0.240 28.958 28.738 -0.034 0.000 1.062 666 Q HN 0.195 nan 8.270 nan 0.000 0.503 667 L N 0.332 121.516 121.223 -0.066 0.000 3.717 667 L HA -0.262 3.232 4.340 -1.409 0.000 0.414 667 L C -0.526 176.291 176.870 -0.089 0.000 1.228 667 L CA 0.164 54.964 54.840 -0.066 0.000 0.918 667 L CB -2.057 39.970 42.059 -0.053 0.000 1.865 667 L HN 0.276 nan 8.230 nan 0.000 0.922 668 L N -0.299 120.864 121.223 -0.101 0.000 2.416 668 L HA 0.577 4.071 4.340 -1.409 0.000 0.262 668 L C -1.517 175.258 176.870 -0.159 0.000 1.093 668 L CA -1.948 52.774 54.840 -0.197 0.000 0.801 668 L CB 0.530 42.494 42.059 -0.158 0.000 1.191 668 L HN -0.176 nan 8.230 nan 0.000 0.459 669 P HA 0.106 nan 4.420 nan 0.000 0.271 669 P C -0.974 176.438 177.300 0.186 0.000 1.233 669 P CA -0.331 62.720 63.100 -0.081 0.000 0.789 669 P CB 0.413 32.013 31.700 -0.168 0.000 0.951 670 K N 0.523 120.991 120.400 0.113 0.000 2.149 670 K HA 0.087 3.561 4.320 -1.409 0.000 0.245 670 K C 1.161 177.685 176.600 -0.127 0.000 1.024 670 K CA -0.665 55.655 56.287 0.054 0.000 0.899 670 K CB -0.027 32.488 32.500 0.025 0.000 1.038 670 K HN 0.222 nan 8.250 nan 0.000 0.496 671 L N 0.884 121.793 121.223 -0.523 0.000 2.079 671 L HA -0.108 3.386 4.340 -1.409 0.000 0.210 671 L C 0.867 177.304 176.870 -0.722 0.000 1.081 671 L CA 1.870 55.972 54.840 -1.229 0.000 0.752 671 L CB -0.120 40.881 42.059 -1.764 0.000 0.896 671 L HN 0.523 nan 8.230 nan 0.000 0.433 672 F N -0.779 119.114 119.950 -0.096 0.000 2.750 672 F HA 0.276 4.010 4.527 -1.322 0.000 0.297 672 F C 0.485 176.359 175.800 0.122 0.000 1.138 672 F CA -1.599 56.449 58.000 0.079 0.000 1.346 672 F CB -0.933 38.194 39.000 0.211 0.000 0.965 672 F HN 0.015 nan 8.300 nan 0.000 0.514 673 D N 0.042 120.583 120.400 0.236 0.000 2.450 673 D HA 0.369 4.164 4.640 -1.409 0.000 0.247 673 D C 1.361 177.775 176.300 0.189 0.000 1.162 673 D CA 1.724 55.836 54.000 0.186 0.000 0.879 673 D CB 0.581 41.489 40.800 0.179 0.000 1.163 673 D HN 0.492 nan 8.370 nan 0.000 0.472 674 G N 2.417 111.274 108.800 0.094 0.000 2.199 674 G HA2 -0.282 2.832 3.960 -1.409 0.000 0.254 674 G HA3 -0.282 2.832 3.960 -1.409 0.000 0.254 674 G C 0.410 175.334 174.900 0.040 0.000 0.982 674 G CA 0.214 45.368 45.100 0.090 0.000 0.632 674 G HN 0.684 nan 8.290 nan 0.000 0.529 675 C N -0.012 119.297 119.300 0.014 0.000 2.351 675 C HA 0.833 4.447 4.460 -1.409 0.000 0.359 675 C C 0.024 174.739 174.990 -0.459 0.000 1.193 675 C CA -0.807 58.184 59.018 -0.044 0.000 2.270 675 C CB 0.410 28.223 27.740 0.121 0.000 2.369 675 C HN 0.330 nan 8.230 nan 0.000 0.553 676 Y N -0.327 119.773 120.300 -0.333 0.000 2.512 676 Y HA 0.673 4.374 4.550 -1.414 0.000 0.348 676 Y C -0.491 175.167 175.900 -0.402 0.000 0.990 676 Y CA -0.709 57.269 58.100 -0.203 0.000 1.033 676 Y CB 1.300 39.735 38.460 -0.042 0.000 1.259 676 Y HN 0.524 nan 8.280 nan 0.000 0.461 677 F N 2.176 122.320 119.950 0.324 0.000 2.671 677 F HA 0.298 4.076 4.527 -1.249 0.000 0.332 677 F C -1.229 174.715 175.800 0.239 0.000 1.189 677 F CA -1.104 57.034 58.000 0.231 0.000 0.988 677 F CB 1.083 40.096 39.000 0.023 0.000 1.258 677 F HN 0.340 nan 8.300 nan 0.000 0.471 678 Y N 4.542 125.028 120.300 0.310 0.000 2.331 678 Y HA 0.663 4.387 4.550 -1.378 0.000 0.338 678 Y C -1.022 175.061 175.900 0.304 0.000 0.976 678 Y CA -1.154 57.100 58.100 0.256 0.000 1.137 678 Y CB 1.037 39.632 38.460 0.225 0.000 1.172 678 Y HN 0.471 nan 8.280 nan 0.000 0.478 679 L N 7.021 128.038 121.223 -0.344 0.000 2.259 679 L HA 0.190 3.685 4.340 -1.409 0.000 0.288 679 L C -0.874 175.934 176.870 -0.103 0.000 1.051 679 L CA -0.426 54.371 54.840 -0.072 0.000 0.824 679 L CB 0.387 42.379 42.059 -0.113 0.000 1.206 679 L HN 0.693 nan 8.230 nan 0.000 0.429 680 W N 5.402 126.728 121.300 0.042 0.000 2.331 680 W HA 0.533 4.328 4.660 -1.440 0.000 0.306 680 W C 0.915 177.369 176.519 -0.109 0.000 1.162 680 W CA 1.136 58.492 57.345 0.018 0.000 1.232 680 W CB 1.056 30.631 29.460 0.190 0.000 1.235 680 W HN 0.739 nan 8.180 nan 0.000 0.479 681 G N 3.024 111.467 108.800 -0.595 0.000 2.562 681 G HA2 -0.187 2.927 3.960 -1.409 0.000 0.250 681 G HA3 -0.187 2.927 3.960 -1.409 0.000 0.250 681 G C -0.131 174.459 174.900 -0.516 0.000 1.269 681 G CA 0.009 44.698 45.100 -0.683 0.000 0.919 681 G HN 1.132 nan 8.290 nan 0.000 0.574 682 T N -1.886 112.347 114.554 -0.535 0.000 2.895 682 T HA 0.755 4.260 4.350 -1.409 0.000 0.283 682 T C -0.485 173.848 174.700 -0.611 0.000 1.014 682 T CA -0.503 61.361 62.100 -0.393 0.000 1.037 682 T CB 1.824 70.570 68.868 -0.203 0.000 1.006 682 T HN 0.867 nan 8.240 nan 0.000 0.468 683 F N 0.148 120.088 119.950 -0.017 0.000 2.561 683 F HA 0.620 4.425 4.527 -1.203 0.000 0.321 683 F C 1.246 177.033 175.800 -0.023 0.000 1.065 683 F CA -1.150 56.853 58.000 0.007 0.000 0.934 683 F CB 2.548 41.555 39.000 0.011 0.000 1.215 683 F HN 0.560 nan 8.300 nan 0.000 0.471 684 K N -0.260 120.227 120.400 0.145 0.000 2.309 684 K HA 0.129 3.604 4.320 -1.409 0.000 0.210 684 K C 1.560 178.060 176.600 -0.166 0.000 1.114 684 K CA 0.071 56.312 56.287 -0.077 0.000 0.912 684 K CB 0.141 32.509 32.500 -0.219 0.000 1.198 684 K HN 0.575 nan 8.250 nan 0.000 0.471 685 H N -0.234 118.869 119.070 0.056 0.000 2.306 685 H HA 0.070 3.776 4.556 -1.417 0.000 0.307 685 H C 0.410 175.667 175.328 -0.118 0.000 1.061 685 H CA 0.966 56.993 56.048 -0.035 0.000 1.359 685 H CB 0.213 29.958 29.762 -0.029 0.000 1.407 685 H HN 0.077 nan 8.280 nan 0.000 0.517 686 H N 2.245 121.414 119.070 0.165 0.000 2.724 686 H HA 0.174 3.893 4.556 -1.395 0.000 0.278 686 H C -1.945 173.390 175.328 0.011 0.000 1.159 686 H CA -2.112 53.968 56.048 0.053 0.000 1.254 686 H CB 0.867 30.640 29.762 0.018 0.000 1.412 686 H HN 0.297 nan 8.280 nan 0.000 0.488 687 P HA -0.019 nan 4.420 nan 0.000 0.272 687 P C 1.200 178.485 177.300 -0.024 0.000 1.254 687 P CA -0.343 62.811 63.100 0.090 0.000 0.795 687 P CB 1.866 33.600 31.700 0.057 0.000 1.022 688 K N 0.855 121.253 120.400 -0.004 0.000 2.009 688 K HA -0.226 3.249 4.320 -1.409 0.000 0.210 688 K C 1.366 177.859 176.600 -0.179 0.000 1.049 688 K CA 2.575 58.763 56.287 -0.166 0.000 0.929 688 K CB -0.646 31.884 32.500 0.049 0.000 0.714 688 K HN 0.501 nan 8.250 nan 0.000 0.440 689 D N -0.789 119.565 120.400 -0.077 0.000 2.347 689 D HA -0.095 3.700 4.640 -1.409 0.000 0.215 689 D C 1.291 177.554 176.300 -0.061 0.000 0.976 689 D CA 0.514 54.475 54.000 -0.065 0.000 0.884 689 D CB -0.147 40.638 40.800 -0.025 0.000 0.915 689 D HN 0.179 nan 8.370 nan 0.000 0.526 690 N N 0.468 119.139 118.700 -0.048 0.000 2.069 690 N HA -0.068 3.826 4.740 -1.409 0.000 0.191 690 N C 1.719 177.145 175.510 -0.140 0.000 1.031 690 N CA 0.948 53.975 53.050 -0.038 0.000 0.852 690 N CB -0.301 38.238 38.487 0.088 0.000 1.018 690 N HN 0.253 nan 8.380 nan 0.000 0.423 691 L N 0.302 121.371 121.223 -0.255 0.000 2.083 691 L HA -0.118 3.376 4.340 -1.409 0.000 0.209 691 L C 2.019 178.678 176.870 -0.351 0.000 1.083 691 L CA 0.797 55.376 54.840 -0.435 0.000 0.752 691 L CB -0.445 41.173 42.059 -0.735 0.000 0.899 691 L HN 0.181 nan 8.230 nan 0.000 0.433 692 I N -0.103 120.323 120.570 -0.241 0.000 2.163 692 I HA -0.328 2.996 4.170 -1.409 0.000 0.243 692 I C 2.612 178.686 176.117 -0.072 0.000 1.085 692 I CA 1.484 62.700 61.300 -0.139 0.000 1.347 692 I CB -0.351 37.598 38.000 -0.084 0.000 1.044 692 I HN 0.222 nan 8.210 nan 0.000 0.408 693 K N 0.672 121.038 120.400 -0.056 0.000 2.032 693 K HA -0.184 3.290 4.320 -1.409 0.000 0.209 693 K C 2.126 178.725 176.600 -0.002 0.000 1.048 693 K CA 1.428 57.706 56.287 -0.016 0.000 0.927 693 K CB -0.330 32.162 32.500 -0.014 0.000 0.712 693 K HN 0.299 nan 8.250 nan 0.000 0.441 694 L N 0.614 121.830 121.223 -0.010 0.000 1.994 694 L HA -0.201 3.293 4.340 -1.409 0.000 0.208 694 L C 2.449 179.437 176.870 0.196 0.000 1.071 694 L CA 0.983 55.874 54.840 0.084 0.000 0.745 694 L CB -0.642 41.535 42.059 0.197 0.000 0.892 694 L HN -0.021 nan 8.230 nan 0.000 0.431 695 V N -0.474 119.526 119.914 0.143 0.000 2.252 695 V HA -0.340 2.935 4.120 -1.409 0.000 0.249 695 V C 2.566 178.745 176.094 0.142 0.000 1.056 695 V CA 2.523 64.874 62.300 0.084 0.000 1.022 695 V CB -1.116 30.616 31.823 -0.153 0.000 0.641 695 V HN 0.497 nan 8.190 nan 0.000 0.445 696 T N 0.541 115.143 114.554 0.081 0.000 2.652 696 T HA -0.223 3.282 4.350 -1.409 0.000 0.267 696 T C 2.056 176.813 174.700 0.095 0.000 1.039 696 T CA 1.902 64.054 62.100 0.086 0.000 1.153 696 T CB -0.557 68.346 68.868 0.058 0.000 0.863 696 T HN 0.600 nan 8.240 nan 0.000 0.428 697 A N 1.169 124.038 122.820 0.081 0.000 1.933 697 A HA 0.150 3.624 4.320 -1.409 0.000 0.218 697 A C 2.420 180.043 177.584 0.065 0.000 1.175 697 A CA 1.619 53.696 52.037 0.067 0.000 0.628 697 A CB -1.023 17.998 19.000 0.035 0.000 0.814 697 A HN 0.531 nan 8.150 nan 0.000 0.444 698 G N -1.577 107.286 108.800 0.105 0.000 3.026 698 G HA2 0.377 3.491 3.960 -1.409 0.000 0.208 698 G HA3 0.377 3.491 3.960 -1.409 0.000 0.208 698 G C 1.035 176.020 174.900 0.141 0.000 1.169 698 G CA 0.504 45.647 45.100 0.072 0.000 0.788 698 G HN 1.583 nan 8.290 nan 0.000 0.533 699 G N -0.755 108.138 108.800 0.154 0.000 2.295 699 G HA2 0.098 3.213 3.960 -1.409 0.000 0.287 699 G HA3 0.098 3.213 3.960 -1.409 0.000 0.287 699 G C 0.586 175.607 174.900 0.202 0.000 1.055 699 G CA 0.291 45.476 45.100 0.140 0.000 0.922 699 G HN 0.986 nan 8.290 nan 0.000 0.503 700 G N -1.685 107.292 108.800 0.294 0.000 2.552 700 G HA2 0.646 3.761 3.960 -1.409 0.000 0.324 700 G HA3 0.646 3.761 3.960 -1.409 0.000 0.324 700 G C -0.528 174.479 174.900 0.179 0.000 1.217 700 G CA -0.497 44.791 45.100 0.314 0.000 0.989 700 G HN 0.243 nan 8.290 nan 0.000 0.490 701 Q N 0.012 119.854 119.800 0.069 0.000 2.293 701 Q HA 0.319 3.813 4.340 -1.409 0.000 0.261 701 Q C -0.096 176.048 176.000 0.240 0.000 0.960 701 Q CA -0.709 55.157 55.803 0.105 0.000 0.882 701 Q CB 1.939 30.705 28.738 0.047 0.000 1.275 701 Q HN 0.301 nan 8.270 nan 0.000 0.445 702 I N 3.598 124.295 120.570 0.211 0.000 2.588 702 I HA 0.111 3.436 4.170 -1.409 0.000 0.283 702 I C 0.433 176.705 176.117 0.259 0.000 1.119 702 I CA -0.116 61.317 61.300 0.223 0.000 1.419 702 I CB 0.063 38.145 38.000 0.136 0.000 1.394 702 I HN 0.415 nan 8.210 nan 0.000 0.562 703 L N 5.279 126.692 121.223 0.315 0.000 2.275 703 L HA 0.271 3.766 4.340 -1.409 0.000 0.288 703 L C 1.366 178.446 176.870 0.351 0.000 1.046 703 L CA -0.148 54.878 54.840 0.309 0.000 0.805 703 L CB 1.447 43.694 42.059 0.313 0.000 1.193 703 L HN 0.595 nan 8.230 nan 0.000 0.426 704 S N 1.916 117.757 115.700 0.235 0.000 2.461 704 S HA 0.128 3.753 4.470 -1.409 0.000 0.228 704 S C 0.662 175.408 174.600 0.244 0.000 1.005 704 S CA 0.724 59.062 58.200 0.228 0.000 0.942 704 S CB 0.023 63.305 63.200 0.136 0.000 0.776 704 S HN 0.511 nan 8.310 nan 0.000 0.514 705 R N 0.971 121.528 120.500 0.095 0.000 2.803 705 R HA 0.370 3.864 4.340 -1.409 0.000 0.276 705 R C -0.591 175.422 176.300 -0.480 0.000 0.978 705 R CA -0.764 55.270 56.100 -0.110 0.000 0.939 705 R CB 1.242 31.503 30.300 -0.065 0.000 1.179 705 R HN -0.030 nan 8.270 nan 0.000 0.472 706 K N 3.145 123.114 120.400 -0.719 0.000 2.383 706 K HA 0.139 3.613 4.320 -1.409 0.000 0.286 706 K C -2.105 174.276 176.600 -0.366 0.000 1.051 706 K CA -1.376 54.381 56.287 -0.883 0.000 0.974 706 K CB 0.493 32.700 32.500 -0.489 0.000 0.968 706 K HN 0.239 nan 8.250 nan 0.000 0.475 707 P HA -0.012 nan 4.420 nan 0.000 0.266 707 P C -0.764 176.464 177.300 -0.120 0.000 1.193 707 P CA 0.303 63.316 63.100 -0.144 0.000 0.770 707 P CB 0.595 32.238 31.700 -0.095 0.000 0.836 712 D N 1.253 121.622 120.400 -0.053 0.000 2.123 712 D HA -0.079 3.716 4.640 -1.409 0.000 0.200 712 D C 1.570 177.835 176.300 -0.058 0.000 0.976 712 D CA 1.077 55.049 54.000 -0.047 0.000 0.831 712 D CB -0.288 40.491 40.800 -0.035 0.000 0.974 712 D HN 0.260 nan 8.370 nan 0.000 0.469 713 V N 0.805 120.677 119.914 -0.070 0.000 2.548 713 V HA -0.166 3.109 4.120 -1.409 0.000 0.249 713 V C 2.702 178.716 176.094 -0.133 0.000 1.055 713 V CA 1.893 64.137 62.300 -0.094 0.000 1.065 713 V CB -1.038 30.729 31.823 -0.093 0.000 0.681 713 V HN 0.555 nan 8.190 nan 0.000 0.462 714 T N -1.171 113.308 114.554 -0.124 0.000 2.706 714 T HA -0.212 3.293 4.350 -1.409 0.000 0.255 714 T C 1.776 176.401 174.700 -0.124 0.000 1.048 714 T CA 1.237 63.250 62.100 -0.146 0.000 1.153 714 T CB -0.424 68.366 68.868 -0.131 0.000 0.865 714 T HN 0.442 nan 8.240 nan 0.000 0.414 715 Q N 1.078 120.824 119.800 -0.090 0.000 2.472 715 Q HA 0.028 3.522 4.340 -1.409 0.000 0.208 715 Q C 2.485 178.458 176.000 -0.045 0.000 0.958 715 Q CA 1.280 57.045 55.803 -0.064 0.000 0.932 715 Q CB -0.206 28.501 28.738 -0.052 0.000 1.007 715 Q HN 0.871 nan 8.270 nan 0.000 0.508 716 T N -1.378 113.142 114.554 -0.055 0.000 2.904 716 T HA 0.001 3.506 4.350 -1.409 0.000 0.267 716 T C 0.969 175.644 174.700 -0.041 0.000 1.059 716 T CA 0.066 62.142 62.100 -0.040 0.000 1.137 716 T CB -0.189 68.655 68.868 -0.041 0.000 0.879 716 T HN 0.052 nan 8.240 nan 0.000 0.467 717 I N 3.028 123.545 120.570 -0.088 0.000 2.741 717 I HA 0.054 3.378 4.170 -1.409 0.000 0.288 717 I C 0.574 176.689 176.117 -0.002 0.000 1.192 717 I CA 0.273 61.514 61.300 -0.098 0.000 1.426 717 I CB 0.150 37.973 38.000 -0.295 0.000 1.367 717 I HN 0.176 nan 8.210 nan 0.000 0.563 718 N N 4.322 123.060 118.700 0.062 0.000 2.646 718 N HA 0.118 4.013 4.740 -1.409 0.000 0.303 718 N C -0.546 175.047 175.510 0.139 0.000 1.921 718 N CA -0.364 52.743 53.050 0.096 0.000 0.872 718 N CB 0.466 38.993 38.487 0.066 0.000 1.327 718 N HN 0.646 nan 8.380 nan 0.000 0.492 719 T N -2.092 112.576 114.554 0.190 0.000 2.902 719 T HA 0.640 4.144 4.350 -1.409 0.000 0.280 719 T C 0.445 175.271 174.700 0.210 0.000 0.992 719 T CA -0.711 61.515 62.100 0.209 0.000 1.015 719 T CB 1.416 70.448 68.868 0.273 0.000 1.044 719 T HN 0.019 nan 8.240 nan 0.000 0.520 720 V N -1.588 118.442 119.914 0.193 0.000 2.581 720 V HA 0.860 4.135 4.120 -1.409 0.000 0.303 720 V C 0.147 176.365 176.094 0.205 0.000 1.041 720 V CA -1.459 60.962 62.300 0.201 0.000 0.907 720 V CB 0.781 32.703 31.823 0.165 0.000 0.994 720 V HN 1.286 nan 8.190 nan 0.000 0.442 721 A N 3.304 126.253 122.820 0.215 0.000 2.415 721 A HA 0.418 3.893 4.320 -1.409 0.000 0.309 721 A C 0.490 178.186 177.584 0.187 0.000 1.356 721 A CA -0.394 51.782 52.037 0.232 0.000 0.998 721 A CB -0.516 18.641 19.000 0.261 0.000 1.145 721 A HN 1.250 nan 8.150 nan 0.000 0.545 722 Y N 2.784 123.127 120.300 0.072 0.000 2.139 722 Y HA -0.305 3.397 4.550 -1.413 0.000 0.282 722 Y C 1.908 177.711 175.900 -0.162 0.000 1.179 722 Y CA 2.578 60.641 58.100 -0.061 0.000 1.161 722 Y CB -0.058 38.319 38.460 -0.138 0.000 0.970 722 Y HN 0.813 nan 8.280 nan 0.000 0.511 723 H N -0.119 119.000 119.070 0.083 0.000 2.547 723 H HA 0.325 4.037 4.556 -1.405 0.000 0.266 723 H C 0.632 175.917 175.328 -0.071 0.000 0.988 723 H CA 0.323 56.341 56.048 -0.050 0.000 1.147 723 H CB -0.344 29.369 29.762 -0.082 0.000 1.365 723 H HN 0.312 nan 8.280 nan 0.000 0.589 724 A N 1.572 124.422 122.820 0.049 0.000 2.340 724 A HA 0.270 3.745 4.320 -1.409 0.000 0.268 724 A C 0.673 178.252 177.584 -0.008 0.000 1.100 724 A CA -0.535 51.536 52.037 0.058 0.000 0.803 724 A CB 0.602 19.675 19.000 0.122 0.000 1.043 724 A HN 0.356 nan 8.150 nan 0.000 0.488 725 R N 2.237 122.743 120.500 0.011 0.000 2.538 725 R HA 0.087 3.582 4.340 -1.409 0.000 0.282 725 R C -1.737 174.574 176.300 0.019 0.000 1.009 725 R CA -0.971 55.127 56.100 -0.003 0.000 1.063 725 R CB 0.299 30.609 30.300 0.017 0.000 0.945 725 R HN 0.442 nan 8.270 nan 0.000 0.414 726 P HA -0.208 nan 4.420 nan 0.000 0.218 726 P C -0.064 177.272 177.300 0.060 0.000 1.154 726 P CA 1.655 64.763 63.100 0.013 0.000 0.872 726 P CB 0.089 31.781 31.700 -0.013 0.000 0.790 727 D N -1.710 118.728 120.400 0.063 0.000 2.892 727 D HA 0.066 3.860 4.640 -1.409 0.000 0.291 727 D C -0.360 176.013 176.300 0.122 0.000 1.341 727 D CA -0.377 53.677 54.000 0.091 0.000 0.844 727 D CB -0.396 40.440 40.800 0.059 0.000 1.093 727 D HN 0.089 nan 8.370 nan 0.000 0.480 728 S N -0.924 114.860 115.700 0.140 0.000 2.654 728 S HA 0.291 3.915 4.470 -1.409 0.000 0.283 728 S C 0.605 175.345 174.600 0.232 0.000 1.180 728 S CA -0.611 57.684 58.200 0.157 0.000 1.021 728 S CB 2.092 65.360 63.200 0.113 0.000 1.018 728 S HN -0.163 nan 8.310 nan 0.000 0.532 729 D N 0.838 121.371 120.400 0.222 0.000 2.219 729 D HA -0.062 3.733 4.640 -1.409 0.000 0.205 729 D C 1.722 178.061 176.300 0.065 0.000 0.970 729 D CA 1.138 55.200 54.000 0.102 0.000 0.851 729 D CB -0.239 40.635 40.800 0.122 0.000 0.943 729 D HN 0.687 nan 8.370 nan 0.000 0.488 730 Q N -0.055 119.883 119.800 0.229 0.000 2.364 730 Q HA -0.110 3.384 4.340 -1.409 0.000 0.207 730 Q C 1.951 178.066 176.000 0.192 0.000 0.970 730 Q CA 0.510 56.438 55.803 0.209 0.000 0.888 730 Q CB 0.110 28.888 28.738 0.068 0.000 0.951 730 Q HN 0.017 nan 8.270 nan 0.000 0.469 731 R N 0.524 121.140 120.500 0.193 0.000 2.091 731 R HA -0.178 3.316 4.340 -1.409 0.000 0.238 731 R C 1.398 177.876 176.300 0.296 0.000 1.136 731 R CA 1.862 58.105 56.100 0.239 0.000 0.959 731 R CB -0.124 30.339 30.300 0.272 0.000 0.856 731 R HN 0.423 nan 8.270 nan 0.000 0.437 732 F N -4.315 115.723 119.950 0.148 0.000 2.767 732 F HA 0.428 4.112 4.527 -1.404 0.000 0.323 732 F C -0.388 175.473 175.800 0.102 0.000 1.091 732 F CA -1.373 56.695 58.000 0.113 0.000 1.192 732 F CB -0.161 38.881 39.000 0.070 0.000 1.056 732 F HN -0.224 nan 8.300 nan 0.000 0.571 733 C N 2.782 121.826 119.300 -0.426 0.000 2.184 733 C HA 0.492 4.107 4.460 -1.409 0.000 0.328 733 C C 1.457 176.492 174.990 0.074 0.000 1.081 733 C CA 0.160 59.000 59.018 -0.297 0.000 1.533 733 C CB -0.919 26.484 27.740 -0.561 0.000 1.905 733 C HN 0.608 nan 8.230 nan 0.000 0.439 734 T N -0.989 113.594 114.554 0.048 0.000 3.129 734 T HA 0.196 3.700 4.350 -1.409 0.000 0.267 734 T C 0.124 174.859 174.700 0.057 0.000 1.018 734 T CA -0.004 62.190 62.100 0.157 0.000 0.903 734 T CB -0.003 69.022 68.868 0.263 0.000 1.067 734 T HN 0.691 nan 8.240 nan 0.000 0.549 735 Q N 0.898 120.610 119.800 -0.146 0.000 2.293 735 Q HA 0.552 4.046 4.340 -1.409 0.000 0.261 735 Q C -1.704 174.111 176.000 -0.308 0.000 0.960 735 Q CA -0.775 54.957 55.803 -0.119 0.000 0.882 735 Q CB 1.592 30.263 28.738 -0.112 0.000 1.275 735 Q HN 0.490 nan 8.270 nan 0.000 0.445 736 Y N 1.552 121.887 120.300 0.059 0.000 2.361 736 Y HA 0.436 4.149 4.550 -1.396 0.000 0.337 736 Y C -0.302 175.760 175.900 0.270 0.000 0.965 736 Y CA -0.778 57.427 58.100 0.176 0.000 1.091 736 Y CB 1.359 39.938 38.460 0.198 0.000 1.182 736 Y HN 0.467 nan 8.280 nan 0.000 0.450 737 I N 5.373 126.184 120.570 0.401 0.000 2.297 737 I HA 0.241 3.566 4.170 -1.409 0.000 0.291 737 I C -0.727 175.665 176.117 0.458 0.000 1.033 737 I CA -0.415 61.147 61.300 0.435 0.000 1.253 737 I CB 0.421 38.607 38.000 0.309 0.000 1.396 737 I HN 0.397 nan 8.210 nan 0.000 0.476 738 I N 7.967 128.805 120.570 0.448 0.000 2.336 738 I HA 0.297 3.621 4.170 -1.409 0.000 0.292 738 I C -0.245 176.197 176.117 0.541 0.000 0.991 738 I CA -0.548 60.969 61.300 0.362 0.000 1.227 738 I CB 0.827 38.915 38.000 0.146 0.000 1.366 738 I HN 0.443 nan 8.210 nan 0.000 0.466 739 Y N 2.841 123.366 120.300 0.375 0.000 2.605 739 Y HA 0.706 4.420 4.550 -1.394 0.000 0.343 739 Y C -0.332 175.732 175.900 0.274 0.000 1.036 739 Y CA -1.687 56.595 58.100 0.303 0.000 1.065 739 Y CB 0.909 39.412 38.460 0.071 0.000 1.288 739 Y HN 0.539 nan 8.280 nan 0.000 0.481 740 E N 1.846 122.154 120.200 0.181 0.000 2.152 740 E HA 0.163 3.667 4.350 -1.409 0.000 0.285 740 E C -1.102 175.605 176.600 0.179 0.000 1.043 740 E CA -0.278 56.205 56.400 0.138 0.000 0.839 740 E CB 0.438 30.140 29.700 0.003 0.000 1.069 740 E HN 0.652 nan 8.360 nan 0.000 0.399 741 D N 3.226 123.697 120.400 0.120 0.000 2.368 741 D HA 0.168 3.963 4.640 -1.409 0.000 0.240 741 D C -0.725 175.669 176.300 0.158 0.000 1.169 741 D CA 0.116 54.236 54.000 0.200 0.000 0.906 741 D CB 0.567 41.458 40.800 0.151 0.000 1.187 741 D HN 0.449 nan 8.370 nan 0.000 0.435 742 L N 1.981 123.303 121.223 0.165 0.000 2.342 742 L HA 0.251 3.745 4.340 -1.409 0.000 0.271 742 L C 1.675 178.608 176.870 0.105 0.000 1.008 742 L CA -1.038 53.868 54.840 0.110 0.000 0.818 742 L CB 1.846 43.948 42.059 0.072 0.000 1.296 742 L HN 0.735 nan 8.230 nan 0.000 0.427 743 C N -0.423 118.918 119.300 0.068 0.000 2.401 743 C HA -0.104 3.510 4.460 -1.409 0.000 0.276 743 C C 1.442 176.426 174.990 -0.010 0.000 1.233 743 C CA 0.875 59.918 59.018 0.042 0.000 1.753 743 C CB -1.190 26.578 27.740 0.046 0.000 2.029 743 C HN 0.957 nan 8.230 nan 0.000 0.478 744 N N -0.617 118.077 118.700 -0.010 0.000 2.453 744 N HA 0.102 3.996 4.740 -1.409 0.000 0.270 744 N C -0.655 174.764 175.510 -0.151 0.000 1.195 744 N CA -0.433 52.564 53.050 -0.090 0.000 0.902 744 N CB -0.715 37.794 38.487 0.036 0.000 1.186 744 N HN 0.734 nan 8.380 nan 0.000 0.510 745 Y N 1.231 121.352 120.300 -0.298 0.000 2.367 745 Y HA 0.339 4.043 4.550 -1.411 0.000 0.342 745 Y C -0.900 174.798 175.900 -0.336 0.000 0.979 745 Y CA -1.203 56.771 58.100 -0.209 0.000 1.161 745 Y CB 0.435 38.868 38.460 -0.046 0.000 1.155 745 Y HN 0.188 nan 8.280 nan 0.000 0.503 746 H N 6.679 125.485 119.070 -0.440 0.000 2.697 746 H HA 0.347 4.058 4.556 -1.408 0.000 0.270 746 H C -1.800 173.185 175.328 -0.571 0.000 1.188 746 H CA -1.832 53.988 56.048 -0.381 0.000 1.322 746 H CB 0.235 29.897 29.762 -0.167 0.000 1.405 746 H HN 0.650 nan 8.280 nan 0.000 0.502 750 V N -1.133 118.801 119.914 0.033 0.000 3.608 750 V HA 0.450 3.724 4.120 -1.409 0.000 0.269 750 V C 0.506 176.652 176.094 0.087 0.000 1.245 750 V CA 0.619 62.986 62.300 0.111 0.000 1.138 750 V CB -0.351 31.593 31.823 0.201 0.000 0.841 750 V HN 0.517 nan 8.190 nan 0.000 0.451 751 R N 0.752 121.185 120.500 -0.112 0.000 2.564 751 R HA 0.520 4.014 4.340 -1.409 0.000 0.284 751 R C -1.208 174.901 176.300 -0.319 0.000 1.031 751 R CA -0.407 55.450 56.100 -0.405 0.000 0.904 751 R CB 1.872 31.648 30.300 -0.874 0.000 1.199 751 R HN 0.470 nan 8.270 nan 0.000 0.443 752 Q N 3.182 122.791 119.800 -0.320 0.000 2.347 752 Q HA 0.434 3.928 4.340 -1.409 0.000 0.265 752 Q C -0.053 175.778 176.000 -0.282 0.000 1.024 752 Q CA 0.377 56.035 55.803 -0.243 0.000 0.731 752 Q CB 1.658 30.295 28.738 -0.169 0.000 1.245 752 Q HN 0.945 nan 8.270 nan 0.000 0.472 753 G N 3.162 111.797 108.800 -0.274 0.000 2.509 753 G HA2 -0.327 2.787 3.960 -1.409 0.000 0.259 753 G HA3 -0.327 2.787 3.960 -1.409 0.000 0.259 753 G C 0.096 174.781 174.900 -0.359 0.000 1.169 753 G CA 0.076 45.028 45.100 -0.247 0.000 0.953 753 G HN 0.620 nan 8.290 nan 0.000 0.563 754 K N 0.079 120.293 120.400 -0.310 0.000 2.522 754 K HA 0.364 3.838 4.320 -1.409 0.000 0.194 754 K C 0.114 176.421 176.600 -0.488 0.000 1.026 754 K CA 0.388 56.454 56.287 -0.369 0.000 1.119 754 K CB 0.390 32.766 32.500 -0.206 0.000 0.856 754 K HN 0.299 nan 8.250 nan 0.000 0.513 755 V N 0.982 120.574 119.914 -0.537 0.000 2.487 755 V HA 0.288 3.563 4.120 -1.409 0.000 0.298 755 V C -0.836 174.933 176.094 -0.542 0.000 1.028 755 V CA -1.062 60.975 62.300 -0.439 0.000 0.860 755 V CB 0.869 32.546 31.823 -0.243 0.000 0.991 755 V HN 0.166 nan 8.190 nan 0.000 0.427 756 W N 3.403 124.513 121.300 -0.317 0.000 2.448 756 W HA 0.653 4.464 4.660 -1.415 0.000 0.339 756 W C 0.238 176.711 176.519 -0.076 0.000 1.124 756 W CA -0.820 56.385 57.345 -0.234 0.000 1.262 756 W CB 1.227 30.477 29.460 -0.349 0.000 1.251 756 W HN 0.494 nan 8.180 nan 0.000 0.597 757 K N 1.434 121.973 120.400 0.231 0.000 2.265 757 K HA 0.890 4.364 4.320 -1.409 0.000 0.267 757 K C -0.779 176.034 176.600 0.355 0.000 0.994 757 K CA -0.822 55.634 56.287 0.281 0.000 0.860 757 K CB 1.660 34.240 32.500 0.134 0.000 1.099 757 K HN 0.433 nan 8.250 nan 0.000 0.448 758 A N 4.048 127.052 122.820 0.308 0.000 2.371 758 A HA 0.618 4.093 4.320 -1.409 0.000 0.311 758 A C -2.702 174.710 177.584 -0.287 0.000 1.068 758 A CA -2.012 50.010 52.037 -0.025 0.000 0.744 758 A CB 1.012 19.826 19.000 -0.310 0.000 1.239 758 A HN 0.624 nan 8.150 nan 0.000 0.435 759 P HA 0.130 nan 4.420 nan 0.000 0.274 759 P C 1.014 178.261 177.300 -0.088 0.000 1.237 759 P CA 0.059 62.771 63.100 -0.647 0.000 0.793 759 P CB 0.941 32.475 31.700 -0.277 0.000 0.977 760 S N 0.806 116.493 115.700 -0.021 0.000 2.400 760 S HA -0.198 3.426 4.470 -1.409 0.000 0.232 760 S C 1.894 176.595 174.600 0.169 0.000 1.025 760 S CA 1.747 60.023 58.200 0.126 0.000 0.993 760 S CB -1.781 61.531 63.200 0.187 0.000 0.808 760 S HN 0.608 nan 8.310 nan 0.000 0.478 761 S N 0.536 116.316 115.700 0.134 0.000 2.383 761 S HA -0.197 3.427 4.470 -1.409 0.000 0.229 761 S C 1.445 176.124 174.600 0.132 0.000 1.030 761 S CA 1.054 59.324 58.200 0.117 0.000 1.002 761 S CB -1.228 62.028 63.200 0.094 0.000 0.829 761 S HN 0.829 nan 8.310 nan 0.000 0.467 762 W N 1.708 123.005 121.300 -0.005 0.000 2.354 762 W HA -0.032 3.746 4.660 -1.470 0.000 0.315 762 W C 1.984 178.489 176.519 -0.022 0.000 1.206 762 W CA 1.112 58.446 57.345 -0.018 0.000 1.290 762 W CB -0.759 28.690 29.460 -0.018 0.000 1.152 762 W HN 0.266 nan 8.180 nan 0.000 0.489 763 F N 0.884 120.826 119.950 -0.013 0.000 2.161 763 F HA -0.267 3.997 4.527 -0.438 0.000 0.300 763 F C 2.006 177.596 175.800 -0.351 0.000 1.089 763 F CA 2.036 59.828 58.000 -0.345 0.000 1.282 763 F CB -0.525 38.344 39.000 -0.218 0.000 1.010 763 F HN -0.172 nan 8.300 nan 0.000 0.485 764 I N 0.544 121.055 120.570 -0.099 0.000 2.163 764 I HA -0.259 3.066 4.170 -1.409 0.000 0.240 764 I C 2.031 177.988 176.117 -0.266 0.000 1.081 764 I CA 1.457 62.661 61.300 -0.160 0.000 1.353 764 I CB -1.480 36.519 38.000 -0.002 0.000 1.054 764 I HN 0.112 nan 8.210 nan 0.000 0.407 765 D N 0.668 120.920 120.400 -0.246 0.000 2.133 765 D HA -0.192 3.603 4.640 -1.409 0.000 0.195 765 D C 2.374 178.437 176.300 -0.396 0.000 0.997 765 D CA 1.270 55.107 54.000 -0.271 0.000 0.840 765 D CB -0.473 40.193 40.800 -0.222 0.000 0.947 765 D HN 0.302 nan 8.370 nan 0.000 0.452 766 C N -0.023 118.901 119.300 -0.627 0.000 2.413 766 C HA -0.104 3.511 4.460 -1.409 0.000 0.276 766 C C 2.926 177.577 174.990 -0.565 0.000 1.248 766 C CA 0.352 58.968 59.018 -0.669 0.000 1.742 766 C CB -0.847 26.359 27.740 -0.889 0.000 2.017 766 C HN 0.194 nan 8.230 nan 0.000 0.481 767 V N 0.440 120.023 119.914 -0.551 0.000 2.358 767 V HA -0.226 3.049 4.120 -1.409 0.000 0.246 767 V C 2.474 178.411 176.094 -0.263 0.000 1.047 767 V CA 1.637 63.670 62.300 -0.446 0.000 1.035 767 V CB -0.532 31.034 31.823 -0.428 0.000 0.658 767 V HN 0.441 nan 8.190 nan 0.000 0.452 768 M N 0.943 120.404 119.600 -0.232 0.000 2.159 768 M HA -0.080 3.555 4.480 -1.409 0.000 0.263 768 M C 2.238 178.469 176.300 -0.115 0.000 1.063 768 M CA 2.132 57.344 55.300 -0.146 0.000 1.110 768 M CB -1.423 31.104 32.600 -0.121 0.000 1.374 768 M HN 0.607 nan 8.290 nan 0.000 0.411 769 S N -1.558 114.054 115.700 -0.146 0.000 2.556 769 S HA 0.073 3.698 4.470 -1.409 0.000 0.216 769 S C 0.623 175.194 174.600 -0.048 0.000 0.970 769 S CA -0.620 57.520 58.200 -0.099 0.000 0.912 769 S CB -0.838 62.292 63.200 -0.117 0.000 0.790 769 S HN 0.348 nan 8.310 nan 0.000 0.504 770 F N 1.947 121.734 119.950 -0.272 0.000 2.738 770 F HA -0.215 3.468 4.527 -1.406 0.000 0.232 770 F C -0.002 175.624 175.800 -0.290 0.000 1.025 770 F CA 0.974 58.781 58.000 -0.322 0.000 0.895 770 F CB -1.195 37.643 39.000 -0.269 0.000 0.839 770 F HN 0.592 nan 8.300 nan 0.000 0.850 771 E N 2.554 122.443 120.200 -0.517 0.000 2.347 771 E HA 0.286 3.790 4.350 -1.409 0.000 0.285 771 E C -1.493 174.861 176.600 -0.410 0.000 0.925 771 E CA -0.953 55.220 56.400 -0.378 0.000 0.779 771 E CB 1.027 30.605 29.700 -0.204 0.000 1.233 771 E HN 0.261 nan 8.360 nan 0.000 0.414 772 L N 6.791 127.841 121.223 -0.289 0.000 2.385 772 L HA 0.311 3.805 4.340 -1.409 0.000 0.285 772 L C -0.835 176.008 176.870 -0.045 0.000 1.125 772 L CA 0.082 54.830 54.840 -0.153 0.000 0.890 772 L CB -0.323 41.746 42.059 0.017 0.000 1.251 772 L HN 0.647 nan 8.230 nan 0.000 0.445 773 L N 7.271 128.425 121.223 -0.116 0.000 2.436 773 L HA 0.346 3.840 4.340 -1.409 0.000 0.265 773 L C -1.724 175.333 176.870 0.313 0.000 1.168 773 L CA -1.634 53.221 54.840 0.024 0.000 0.815 773 L CB 0.634 42.610 42.059 -0.138 0.000 1.109 773 L HN 0.473 nan 8.230 nan 0.000 0.462 774 P HA 0.187 nan 4.420 nan 0.000 0.272 774 P C -0.994 176.384 177.300 0.130 0.000 1.230 774 P CA -0.246 62.920 63.100 0.110 0.000 0.788 774 P CB 0.856 32.592 31.700 0.060 0.000 0.949 775 L N 0.000 121.165 121.223 -0.097 0.000 2.949 775 L HA 0.000 3.494 4.340 -1.409 0.000 0.249 775 L CA 0.000 54.766 54.840 -0.123 0.000 0.813 775 L CB 0.000 41.865 42.059 -0.323 0.000 0.961 775 L HN 0.000 nan 8.230 nan 0.000 0.502