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 1iyh_1_D DATA FIRST_RESID 602 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGMSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 602 P HA 0.000 nan 4.420 nan 0.000 0.216 602 P C 0.000 177.082 177.300 -0.364 0.000 1.155 602 P CA 0.000 62.945 63.100 -0.258 0.000 0.800 602 P CB 0.000 31.465 31.700 -0.392 0.000 0.726 603 N N 0.901 119.402 118.700 -0.332 0.000 2.434 603 N HA 0.428 5.168 4.740 0.000 0.000 0.272 603 N C -1.425 173.897 175.510 -0.313 0.000 1.040 603 N CA -0.164 52.750 53.050 -0.225 0.000 0.956 603 N CB 0.387 38.808 38.487 -0.110 0.000 1.108 603 N HN 0.305 nan 8.380 nan 0.000 0.481 604 Y N 1.713 122.014 120.300 0.001 0.000 2.393 604 Y HA 0.389 4.939 4.550 0.000 0.000 0.341 604 Y C 0.190 176.129 175.900 0.064 0.000 0.988 604 Y CA -0.829 57.290 58.100 0.031 0.000 1.078 604 Y CB 1.810 40.229 38.460 -0.068 0.000 1.203 604 Y HN 0.349 nan 8.280 nan 0.000 0.453 605 K N 3.964 124.526 120.400 0.270 0.000 2.578 605 K HA 0.489 4.809 4.320 0.000 0.000 0.250 605 K C -2.192 174.569 176.600 0.268 0.000 0.955 605 K CA -0.819 55.604 56.287 0.228 0.000 0.825 605 K CB 1.247 33.823 32.500 0.126 0.000 1.151 605 K HN 0.636 nan 8.250 nan 0.000 0.432 606 L N 3.358 124.781 121.223 0.334 0.000 2.295 606 L HA 0.521 4.861 4.340 0.000 0.000 0.285 606 L C -1.133 175.911 176.870 0.290 0.000 1.035 606 L CA 0.361 55.377 54.840 0.293 0.000 0.806 606 L CB 1.878 44.124 42.059 0.312 0.000 1.214 606 L HN 0.603 nan 8.230 nan 0.000 0.426 607 T N 5.110 119.806 114.554 0.237 0.000 2.792 607 T HA 0.609 4.959 4.350 0.000 0.000 0.280 607 T C -1.559 173.244 174.700 0.172 0.000 0.990 607 T CA -0.182 62.059 62.100 0.235 0.000 0.960 607 T CB 0.940 69.970 68.868 0.271 0.000 0.939 607 T HN 0.542 nan 8.240 nan 0.000 0.439 608 Y N 1.623 121.850 120.300 -0.121 0.000 2.818 608 Y HA 0.531 5.081 4.550 0.001 0.000 0.341 608 Y C -1.568 174.158 175.900 -0.289 0.000 1.283 608 Y CA -2.212 55.725 58.100 -0.272 0.000 1.075 608 Y CB 0.751 39.139 38.460 -0.119 0.000 1.370 608 Y HN 0.628 nan 8.280 nan 0.000 0.448 609 F N 1.581 120.966 119.950 -0.943 0.000 2.426 609 F HA 0.155 4.682 4.527 0.000 0.000 0.309 609 F C 0.807 176.394 175.800 -0.356 0.000 1.246 609 F CA -0.208 57.391 58.000 -0.668 0.000 1.229 609 F CB 0.331 38.839 39.000 -0.821 0.000 1.255 609 F HN 0.481 nan 8.300 nan 0.000 0.558 610 N N 2.943 121.652 118.700 0.015 0.000 2.605 610 N HA 0.288 5.029 4.740 0.000 0.000 0.258 610 N C -1.220 174.309 175.510 0.031 0.000 1.156 610 N CA -0.017 53.051 53.050 0.029 0.000 1.008 610 N CB -0.335 38.160 38.487 0.012 0.000 1.354 610 N HN 0.597 nan 8.380 nan 0.000 0.509 611 M N -0.443 119.217 119.600 0.100 0.000 3.015 611 M HA 0.304 4.785 4.480 0.000 0.000 0.272 611 M C -0.381 176.056 176.300 0.227 0.000 1.085 611 M CA -0.935 54.432 55.300 0.111 0.000 0.795 611 M CB 1.320 33.946 32.600 0.044 0.000 1.632 611 M HN -0.075 nan 8.290 nan 0.000 0.535 612 R N 0.966 121.563 120.500 0.162 0.000 2.070 612 R HA 0.257 4.598 4.340 0.000 0.000 0.227 612 R C 1.381 177.777 176.300 0.161 0.000 1.147 612 R CA 1.902 58.099 56.100 0.162 0.000 0.924 612 R CB -0.955 29.391 30.300 0.078 0.000 0.827 612 R HN 1.020 nan 8.270 nan 0.000 0.431 613 G N 0.974 109.825 108.800 0.084 0.000 2.632 613 G HA2 -0.405 3.556 3.960 0.000 0.000 0.322 613 G HA3 -0.405 3.556 3.960 0.000 0.000 0.322 613 G C 0.508 175.354 174.900 -0.091 0.000 1.326 613 G CA 0.928 46.054 45.100 0.044 0.000 0.986 613 G HN 0.427 nan 8.290 nan 0.000 0.541 614 R N 0.718 121.100 120.500 -0.197 0.000 2.307 614 R HA 0.311 4.651 4.340 0.000 0.000 0.199 614 R C 2.642 178.667 176.300 -0.458 0.000 1.000 614 R CA 0.990 56.919 56.100 -0.286 0.000 1.023 614 R CB -0.145 30.028 30.300 -0.211 0.000 0.908 614 R HN 0.535 nan 8.270 nan 0.000 0.473 615 A N 0.468 122.846 122.820 -0.737 0.000 2.195 615 A HA -0.017 4.303 4.320 0.000 0.000 0.210 615 A C 1.742 179.209 177.584 -0.196 0.000 1.165 615 A CA 0.275 52.007 52.037 -0.508 0.000 0.806 615 A CB 0.152 18.806 19.000 -0.576 0.000 0.847 615 A HN 0.076 nan 8.150 nan 0.000 0.482 616 E N 0.275 120.407 120.200 -0.113 0.000 2.110 616 E HA -0.171 4.179 4.350 0.000 0.000 0.193 616 E C 1.562 178.092 176.600 -0.117 0.000 0.988 616 E CA 1.198 57.586 56.400 -0.020 0.000 0.804 616 E CB -0.331 29.348 29.700 -0.036 0.000 0.745 616 E HN 0.511 nan 8.360 nan 0.000 0.458 617 I N 0.124 120.627 120.570 -0.112 0.000 2.361 617 I HA -0.185 3.985 4.170 0.000 0.000 0.251 617 I C 1.839 177.895 176.117 -0.100 0.000 1.133 617 I CA 1.167 62.444 61.300 -0.039 0.000 1.413 617 I CB -0.093 38.017 38.000 0.184 0.000 1.073 617 I HN 0.184 nan 8.210 nan 0.000 0.424 618 I N -0.105 120.331 120.570 -0.224 0.000 2.286 618 I HA -0.236 3.934 4.170 0.000 0.000 0.245 618 I C 2.550 178.366 176.117 -0.503 0.000 1.104 618 I CA 1.013 62.045 61.300 -0.446 0.000 1.397 618 I CB -0.432 37.294 38.000 -0.456 0.000 1.072 618 I HN 0.119 nan 8.210 nan 0.000 0.417 619 R N -0.333 119.986 120.500 -0.302 0.000 2.096 619 R HA -0.184 4.157 4.340 0.000 0.000 0.235 619 R C 2.332 178.421 176.300 -0.351 0.000 1.127 619 R CA 1.476 57.354 56.100 -0.370 0.000 0.968 619 R CB -0.415 29.713 30.300 -0.287 0.000 0.861 619 R HN 0.261 nan 8.270 nan 0.000 0.440 620 Y N 0.861 120.945 120.300 -0.360 0.000 2.181 620 Y HA -0.133 4.418 4.550 0.000 0.000 0.288 620 Y C 2.148 177.950 175.900 -0.164 0.000 1.146 620 Y CA 0.757 58.669 58.100 -0.313 0.000 1.164 620 Y CB -0.359 37.887 38.460 -0.357 0.000 0.982 620 Y HN -0.014 nan 8.280 nan 0.000 0.515 621 I N -1.510 119.091 120.570 0.051 0.000 2.226 621 I HA -0.342 3.829 4.170 0.000 0.000 0.245 621 I C 2.121 178.232 176.117 -0.010 0.000 1.100 621 I CA 1.419 62.741 61.300 0.037 0.000 1.374 621 I CB -0.541 37.320 38.000 -0.232 0.000 1.057 621 I HN 0.121 nan 8.210 nan 0.000 0.413 622 F N 0.685 120.514 119.950 -0.200 0.000 2.146 622 F HA -0.218 4.310 4.527 0.001 0.000 0.298 622 F C 2.681 178.431 175.800 -0.084 0.000 1.096 622 F CA 0.702 58.560 58.000 -0.236 0.000 1.275 622 F CB -0.257 38.431 39.000 -0.519 0.000 1.008 622 F HN 0.036 nan 8.300 nan 0.000 0.480 623 A N -0.515 122.357 122.820 0.087 0.000 1.902 623 A HA -0.282 4.038 4.320 0.000 0.000 0.217 623 A C 1.890 179.542 177.584 0.113 0.000 1.181 623 A CA 1.539 53.611 52.037 0.058 0.000 0.623 623 A CB -1.369 17.600 19.000 -0.051 0.000 0.818 623 A HN 0.512 nan 8.150 nan 0.000 0.443 624 Y N 0.388 120.716 120.300 0.045 0.000 2.181 624 Y HA -0.085 4.465 4.550 0.001 0.000 0.288 624 Y C 1.781 177.733 175.900 0.086 0.000 1.146 624 Y CA 1.858 60.024 58.100 0.110 0.000 1.164 624 Y CB -0.147 38.477 38.460 0.273 0.000 0.982 624 Y HN 0.200 nan 8.280 nan 0.000 0.515 625 L N 0.162 121.499 121.223 0.190 0.000 2.599 625 L HA -0.014 4.327 4.340 0.000 0.000 0.230 625 L C 0.418 177.311 176.870 0.038 0.000 1.141 625 L CA 0.896 55.790 54.840 0.089 0.000 0.877 625 L CB -0.466 41.667 42.059 0.122 0.000 1.009 625 L HN 0.182 nan 8.230 nan 0.000 0.447 626 D N 1.195 121.619 120.400 0.041 0.000 2.699 626 D HA -0.222 4.418 4.640 0.000 0.000 0.239 626 D C -0.286 176.040 176.300 0.042 0.000 1.136 626 D CA 0.606 54.624 54.000 0.030 0.000 0.668 626 D CB -0.985 39.811 40.800 -0.007 0.000 1.060 626 D HN 0.256 nan 8.370 nan 0.000 0.429 627 I N 1.152 121.762 120.570 0.066 0.000 2.377 627 I HA 0.180 4.350 4.170 0.000 0.000 0.293 627 I C 0.828 176.919 176.117 -0.044 0.000 0.987 627 I CA -0.968 60.339 61.300 0.011 0.000 1.185 627 I CB 1.468 39.465 38.000 -0.005 0.000 1.341 627 I HN -0.091 nan 8.210 nan 0.000 0.455 628 Q N 6.137 125.918 119.800 -0.032 0.000 2.293 628 Q HA 0.365 4.705 4.340 0.000 0.000 0.251 628 Q C -1.064 174.896 176.000 -0.066 0.000 0.930 628 Q CA -0.073 55.700 55.803 -0.050 0.000 0.893 628 Q CB 1.644 30.362 28.738 -0.033 0.000 1.215 628 Q HN 0.627 nan 8.270 nan 0.000 0.425 629 Y N -2.610 117.524 120.300 -0.276 0.000 2.677 629 Y HA 0.404 4.955 4.550 0.001 0.000 0.334 629 Y C -1.090 174.745 175.900 -0.109 0.000 1.196 629 Y CA -1.241 56.695 58.100 -0.273 0.000 1.059 629 Y CB 1.250 39.285 38.460 -0.709 0.000 1.315 629 Y HN 0.521 nan 8.280 nan 0.000 0.455 630 E N 1.694 121.891 120.200 -0.005 0.000 2.089 630 E HA 0.108 4.458 4.350 0.000 0.000 0.284 630 E C -1.205 175.464 176.600 0.116 0.000 1.023 630 E CA -0.522 55.861 56.400 -0.028 0.000 0.819 630 E CB 0.620 30.353 29.700 0.056 0.000 1.076 630 E HN 0.643 nan 8.360 nan 0.000 0.396 631 D N 3.804 124.185 120.400 -0.031 0.000 2.619 631 D HA 0.013 4.653 4.640 0.000 0.000 0.224 631 D C -0.793 175.647 176.300 0.234 0.000 1.133 631 D CA -0.296 53.826 54.000 0.204 0.000 1.017 631 D CB -0.401 40.483 40.800 0.141 0.000 1.077 631 D HN 0.426 nan 8.370 nan 0.000 0.503 632 H N 2.230 121.394 119.070 0.157 0.000 2.899 632 H HA 0.260 4.816 4.556 0.000 0.000 0.303 632 H C -0.299 175.110 175.328 0.134 0.000 1.042 632 H CA 0.086 56.208 56.048 0.124 0.000 1.479 632 H CB 0.222 30.050 29.762 0.111 0.000 1.493 632 H HN 0.102 nan 8.280 nan 0.000 0.534 633 R N 6.832 127.160 120.500 -0.287 0.000 2.320 633 R HA 0.275 4.615 4.340 0.000 0.000 0.319 633 R C 0.014 176.106 176.300 -0.346 0.000 0.969 633 R CA -0.741 55.222 56.100 -0.227 0.000 0.857 633 R CB 0.976 31.262 30.300 -0.024 0.000 1.160 633 R HN 0.678 nan 8.270 nan 0.000 0.491 634 I N -1.478 118.881 120.570 -0.351 0.000 3.079 634 I HA 0.409 4.579 4.170 0.000 0.000 0.295 634 I C 0.035 176.169 176.117 0.028 0.000 1.094 634 I CA -0.639 60.570 61.300 -0.151 0.000 1.295 634 I CB 0.859 38.841 38.000 -0.030 0.000 1.443 634 I HN 0.281 nan 8.210 nan 0.000 0.607 635 E N 1.341 121.596 120.200 0.092 0.000 2.212 635 E HA 0.210 4.560 4.350 0.000 0.000 0.270 635 E C 0.445 177.146 176.600 0.168 0.000 0.956 635 E CA -0.550 55.910 56.400 0.100 0.000 0.825 635 E CB 1.387 31.128 29.700 0.068 0.000 1.167 635 E HN 0.568 nan 8.360 nan 0.000 0.400 636 Q N 1.315 121.170 119.800 0.092 0.000 2.173 636 Q HA -0.252 4.089 4.340 0.000 0.000 0.208 636 Q C 1.597 177.709 176.000 0.186 0.000 0.989 636 Q CA 1.860 57.724 55.803 0.101 0.000 0.872 636 Q CB -0.420 28.300 28.738 -0.029 0.000 0.909 636 Q HN 0.607 nan 8.270 nan 0.000 0.420 637 A N 1.249 124.146 122.820 0.128 0.000 2.019 637 A HA -0.151 4.169 4.320 0.000 0.000 0.219 637 A C 1.377 179.048 177.584 0.145 0.000 1.164 637 A CA 1.502 53.609 52.037 0.116 0.000 0.644 637 A CB -0.081 18.966 19.000 0.077 0.000 0.805 637 A HN 0.228 nan 8.150 nan 0.000 0.449 638 D N -2.058 118.454 120.400 0.188 0.000 2.349 638 D HA -0.030 4.610 4.640 0.000 0.000 0.214 638 D C 1.359 177.833 176.300 0.289 0.000 1.063 638 D CA -0.239 53.876 54.000 0.193 0.000 0.847 638 D CB -0.277 40.627 40.800 0.174 0.000 0.933 638 D HN 0.795 nan 8.370 nan 0.000 0.513 639 W N 2.221 123.593 121.300 0.120 0.000 2.378 639 W HA -0.102 4.558 4.660 0.000 0.000 0.313 639 W C -1.237 175.341 176.519 0.099 0.000 1.197 639 W CA 0.630 58.062 57.345 0.145 0.000 1.304 639 W CB -0.842 28.782 29.460 0.273 0.000 1.148 639 W HN -0.034 nan 8.180 nan 0.000 0.494 640 P HA -0.302 nan 4.420 nan 0.000 0.217 640 P C 1.214 178.362 177.300 -0.252 0.000 1.158 640 P CA 2.846 65.796 63.100 -0.250 0.000 0.887 640 P CB -0.298 31.362 31.700 -0.066 0.000 0.792 641 E N -0.330 119.802 120.200 -0.113 0.000 2.047 641 E HA -0.139 4.211 4.350 0.000 0.000 0.191 641 E C 1.891 178.423 176.600 -0.113 0.000 0.987 641 E CA 1.216 57.565 56.400 -0.085 0.000 0.799 641 E CB -1.124 28.569 29.700 -0.013 0.000 0.752 641 E HN 0.144 nan 8.360 nan 0.000 0.449 642 I N 0.690 121.218 120.570 -0.070 0.000 2.286 642 I HA -0.262 3.909 4.170 0.000 0.000 0.248 642 I C 2.596 178.585 176.117 -0.214 0.000 1.115 642 I CA 1.336 62.622 61.300 -0.024 0.000 1.392 642 I CB -0.395 37.731 38.000 0.209 0.000 1.065 642 I HN 0.147 nan 8.210 nan 0.000 0.418 643 K N 1.095 121.092 120.400 -0.671 0.000 2.063 643 K HA -0.192 4.129 4.320 0.000 0.000 0.208 643 K C 2.158 178.531 176.600 -0.379 0.000 1.048 643 K CA 1.864 57.617 56.287 -0.890 0.000 0.928 643 K CB -0.033 31.617 32.500 -1.417 0.000 0.713 643 K HN 0.166 nan 8.250 nan 0.000 0.442 644 S N -0.023 115.503 115.700 -0.290 0.000 2.469 644 S HA -0.101 4.369 4.470 0.000 0.000 0.238 644 S C 1.680 176.205 174.600 -0.126 0.000 0.998 644 S CA 1.617 59.711 58.200 -0.176 0.000 0.957 644 S CB -0.199 62.918 63.200 -0.139 0.000 0.764 644 S HN 0.660 nan 8.310 nan 0.000 0.514 645 T N -0.598 113.891 114.554 -0.109 0.000 3.065 645 T HA 0.308 4.659 4.350 0.000 0.000 0.252 645 T C 0.445 175.109 174.700 -0.060 0.000 1.099 645 T CA -0.124 61.935 62.100 -0.069 0.000 1.063 645 T CB -0.304 68.543 68.868 -0.036 0.000 0.948 645 T HN 0.159 nan 8.240 nan 0.000 0.506 646 L N 2.020 123.206 121.223 -0.060 0.000 2.331 646 L HA 0.322 4.663 4.340 0.000 0.000 0.278 646 L C -1.353 175.452 176.870 -0.108 0.000 1.106 646 L CA -2.181 52.639 54.840 -0.032 0.000 0.824 646 L CB 1.075 43.168 42.059 0.057 0.000 1.142 646 L HN -0.073 nan 8.230 nan 0.000 0.443 647 P HA -0.187 nan 4.420 nan 0.000 0.217 647 P C 0.598 177.489 177.300 -0.681 0.000 1.151 647 P CA 1.789 64.650 63.100 -0.398 0.000 0.849 647 P CB 0.119 31.610 31.700 -0.347 0.000 0.787 648 F N -3.511 116.359 119.950 -0.132 0.000 2.724 648 F HA 0.405 4.933 4.527 0.001 0.000 0.310 648 F C 1.443 177.255 175.800 0.020 0.000 1.107 648 F CA 0.062 58.025 58.000 -0.063 0.000 1.218 648 F CB -0.056 38.893 39.000 -0.086 0.000 1.042 648 F HN -0.136 nan 8.300 nan 0.000 0.540 649 G N 1.381 110.250 108.800 0.115 0.000 2.283 649 G HA2 -0.269 3.691 3.960 0.000 0.000 0.280 649 G HA3 -0.269 3.691 3.960 0.000 0.000 0.280 649 G C 0.007 175.119 174.900 0.353 0.000 1.029 649 G CA 0.261 45.440 45.100 0.131 0.000 0.840 649 G HN 0.155 nan 8.290 nan 0.000 0.505 650 K N -0.405 120.226 120.400 0.385 0.000 2.477 650 K HA 0.742 5.062 4.320 0.000 0.000 0.255 650 K C 0.427 177.209 176.600 0.304 0.000 0.952 650 K CA -0.787 55.737 56.287 0.395 0.000 0.826 650 K CB 2.351 35.027 32.500 0.293 0.000 1.331 650 K HN 0.509 nan 8.250 nan 0.000 0.437 651 I N -1.467 119.190 120.570 0.146 0.000 3.002 651 I HA 0.620 4.790 4.170 0.000 0.000 0.310 651 I C -2.381 173.816 176.117 0.133 0.000 1.087 651 I CA -2.561 58.783 61.300 0.075 0.000 1.017 651 I CB 2.076 39.968 38.000 -0.180 0.000 1.226 651 I HN 0.286 nan 8.210 nan 0.000 0.443 652 P HA 0.393 nan 4.420 nan 0.000 0.274 652 P C -0.935 176.399 177.300 0.056 0.000 1.246 652 P CA -0.090 63.020 63.100 0.017 0.000 0.795 652 P CB 1.438 32.992 31.700 -0.244 0.000 1.006 653 I N -1.934 118.690 120.570 0.090 0.000 2.865 653 I HA 0.656 4.826 4.170 0.000 0.000 0.302 653 I C -1.443 174.738 176.117 0.107 0.000 1.140 653 I CA -1.570 59.800 61.300 0.115 0.000 1.021 653 I CB 2.263 40.352 38.000 0.148 0.000 1.233 653 I HN 0.105 nan 8.210 nan 0.000 0.427 654 L N 3.125 124.409 121.223 0.102 0.000 2.376 654 L HA 0.541 4.882 4.340 0.000 0.000 0.275 654 L C -0.889 176.063 176.870 0.137 0.000 0.987 654 L CA 0.112 55.035 54.840 0.139 0.000 0.828 654 L CB 1.790 43.926 42.059 0.128 0.000 1.249 654 L HN 0.678 nan 8.230 nan 0.000 0.409 655 E N 4.215 124.507 120.200 0.154 0.000 2.146 655 E HA 0.467 4.818 4.350 0.000 0.000 0.282 655 E C -1.157 175.507 176.600 0.107 0.000 0.989 655 E CA -0.617 55.846 56.400 0.104 0.000 0.799 655 E CB 1.995 31.742 29.700 0.080 0.000 1.088 655 E HN 0.409 nan 8.360 nan 0.000 0.397 656 V N 4.198 124.143 119.914 0.052 0.000 2.313 656 V HA 0.076 4.196 4.120 0.000 0.000 0.278 656 V C -0.306 175.742 176.094 -0.076 0.000 1.017 656 V CA -0.666 61.612 62.300 -0.035 0.000 0.823 656 V CB 1.044 32.884 31.823 0.028 0.000 1.010 656 V HN 0.770 nan 8.190 nan 0.000 0.443 657 D N 4.590 124.920 120.400 -0.116 0.000 2.708 657 D HA -0.193 4.447 4.640 0.000 0.000 0.236 657 D C 1.371 177.646 176.300 -0.041 0.000 1.146 657 D CA 1.855 55.806 54.000 -0.083 0.000 0.662 657 D CB -1.088 39.662 40.800 -0.083 0.000 1.059 657 D HN 1.300 nan 8.370 nan 0.000 0.428 658 G N -1.507 107.278 108.800 -0.025 0.000 2.253 658 G HA2 -0.335 3.625 3.960 0.000 0.000 0.251 658 G HA3 -0.335 3.625 3.960 0.000 0.000 0.251 658 G C 0.399 175.298 174.900 -0.001 0.000 0.998 658 G CA 0.296 45.390 45.100 -0.010 0.000 0.621 658 G HN 0.487 nan 8.290 nan 0.000 0.524 659 L N 2.207 123.428 121.223 -0.003 0.000 2.319 659 L HA 0.431 4.772 4.340 0.000 0.000 0.280 659 L C 0.575 177.455 176.870 0.016 0.000 1.099 659 L CA -0.346 54.495 54.840 0.002 0.000 0.828 659 L CB 1.274 43.327 42.059 -0.009 0.000 1.150 659 L HN 0.079 nan 8.230 nan 0.000 0.442 660 T N 5.112 119.683 114.554 0.028 0.000 2.832 660 T HA 0.497 4.847 4.350 0.000 0.000 0.296 660 T C 0.007 174.746 174.700 0.066 0.000 0.968 660 T CA -0.189 61.942 62.100 0.053 0.000 1.107 660 T CB 0.538 69.441 68.868 0.058 0.000 0.916 660 T HN 0.285 nan 8.240 nan 0.000 0.517 661 L N 4.669 125.935 121.223 0.071 0.000 2.354 661 L HA 0.636 4.976 4.340 0.000 0.000 0.269 661 L C 0.139 177.099 176.870 0.150 0.000 1.005 661 L CA -1.160 53.714 54.840 0.057 0.000 0.819 661 L CB 1.756 43.760 42.059 -0.092 0.000 1.311 661 L HN 0.769 nan 8.230 nan 0.000 0.423 662 H N 1.360 120.418 119.070 -0.021 0.000 2.906 662 H HA 0.515 5.071 4.556 0.001 0.000 0.337 662 H C -1.395 173.901 175.328 -0.053 0.000 1.257 662 H CA -0.889 55.156 56.048 -0.004 0.000 1.192 662 H CB 1.692 31.492 29.762 0.063 0.000 1.912 662 H HN 0.498 nan 8.280 nan 0.000 0.573 663 Q N 0.434 120.176 119.800 -0.096 0.000 2.584 663 Q HA -0.140 4.201 4.340 0.000 0.000 0.235 663 Q C 1.183 177.091 176.000 -0.152 0.000 1.360 663 Q CA 0.820 56.522 55.803 -0.169 0.000 0.626 663 Q CB -0.968 27.572 28.738 -0.330 0.000 0.753 663 Q HN 1.044 nan 8.270 nan 0.000 0.316 664 S N 1.806 117.435 115.700 -0.119 0.000 2.374 664 S HA -0.187 4.283 4.470 0.000 0.000 0.227 664 S C 1.669 176.171 174.600 -0.164 0.000 1.037 664 S CA 1.728 59.839 58.200 -0.148 0.000 1.024 664 S CB -0.095 63.022 63.200 -0.139 0.000 0.861 664 S HN 0.625 nan 8.310 nan 0.000 0.456 665 L N 1.016 122.161 121.223 -0.130 0.000 2.240 665 L HA 0.149 4.489 4.340 0.000 0.000 0.211 665 L C 3.136 179.922 176.870 -0.139 0.000 1.106 665 L CA 0.798 55.579 54.840 -0.099 0.000 0.793 665 L CB -0.818 41.220 42.059 -0.034 0.000 0.927 665 L HN 0.467 nan 8.230 nan 0.000 0.446 666 A N 0.693 123.421 122.820 -0.154 0.000 1.898 666 A HA -0.128 4.192 4.320 0.000 0.000 0.216 666 A C 2.212 179.691 177.584 -0.175 0.000 1.181 666 A CA 1.264 53.205 52.037 -0.160 0.000 0.620 666 A CB -0.479 18.396 19.000 -0.209 0.000 0.819 666 A HN 0.304 nan 8.150 nan 0.000 0.442 667 I N -0.237 120.214 120.570 -0.199 0.000 2.202 667 I HA -0.259 3.911 4.170 0.000 0.000 0.242 667 I C 2.999 178.959 176.117 -0.261 0.000 1.091 667 I CA 1.022 62.215 61.300 -0.179 0.000 1.368 667 I CB -0.403 37.487 38.000 -0.185 0.000 1.058 667 I HN 0.347 nan 8.210 nan 0.000 0.410 668 A N 0.759 123.334 122.820 -0.408 0.000 1.908 668 A HA -0.275 4.046 4.320 0.000 0.000 0.218 668 A C 2.441 179.463 177.584 -0.936 0.000 1.181 668 A CA 1.984 53.606 52.037 -0.690 0.000 0.627 668 A CB -0.707 17.834 19.000 -0.765 0.000 0.818 668 A HN 0.357 nan 8.150 nan 0.000 0.445 669 R N -2.153 117.888 120.500 -0.765 0.000 2.092 669 R HA -0.167 4.173 4.340 0.000 0.000 0.231 669 R C 2.076 178.189 176.300 -0.311 0.000 1.119 669 R CA 1.723 57.486 56.100 -0.562 0.000 0.970 669 R CB -0.447 29.737 30.300 -0.193 0.000 0.864 669 R HN 0.657 nan 8.270 nan 0.000 0.440 670 Y N 0.919 121.025 120.300 -0.323 0.000 2.181 670 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 670 Y C 1.692 177.458 175.900 -0.222 0.000 1.146 670 Y CA 1.617 59.590 58.100 -0.212 0.000 1.164 670 Y CB -0.197 38.169 38.460 -0.157 0.000 0.982 670 Y HN 0.021 nan 8.280 nan 0.000 0.515 671 L N -0.333 120.688 121.223 -0.336 0.000 2.156 671 L HA -0.142 4.198 4.340 0.000 0.000 0.208 671 L C 2.362 178.991 176.870 -0.401 0.000 1.095 671 L CA 1.754 56.337 54.840 -0.428 0.000 0.770 671 L CB -0.807 40.965 42.059 -0.478 0.000 0.914 671 L HN 0.387 nan 8.230 nan 0.000 0.439 672 T N -4.000 110.280 114.554 -0.457 0.000 3.100 672 T HA 0.016 4.366 4.350 0.000 0.000 0.253 672 T C 0.876 175.422 174.700 -0.257 0.000 1.118 672 T CA -0.224 61.645 62.100 -0.385 0.000 1.058 672 T CB -0.097 68.410 68.868 -0.601 0.000 0.953 672 T HN 0.053 nan 8.240 nan 0.000 0.515 673 K N 2.427 122.673 120.400 -0.256 0.000 2.484 673 K HA 0.056 4.376 4.320 0.000 0.000 0.280 673 K C 0.092 176.612 176.600 -0.134 0.000 1.013 673 K CA 0.126 56.313 56.287 -0.166 0.000 1.029 673 K CB 0.102 32.503 32.500 -0.165 0.000 0.902 673 K HN 0.229 nan 8.250 nan 0.000 0.481 674 N N 0.794 119.443 118.700 -0.084 0.000 2.741 674 N HA -0.170 4.570 4.740 0.000 0.000 0.250 674 N C -0.261 175.216 175.510 -0.055 0.000 1.115 674 N CA 1.620 54.633 53.050 -0.062 0.000 0.724 674 N CB -1.430 37.019 38.487 -0.063 0.000 1.090 674 N HN 0.844 nan 8.380 nan 0.000 0.558 675 T N -3.496 111.023 114.554 -0.059 0.000 2.883 675 T HA 0.397 4.747 4.350 0.000 0.000 0.284 675 T C 0.995 175.682 174.700 -0.022 0.000 1.041 675 T CA -0.219 61.861 62.100 -0.034 0.000 1.007 675 T CB 1.873 70.717 68.868 -0.040 0.000 1.220 675 T HN 0.028 nan 8.240 nan 0.000 0.552 676 D N -0.019 120.387 120.400 0.010 0.000 2.363 676 D HA -0.030 4.610 4.640 0.000 0.000 0.220 676 D C 1.571 177.823 176.300 -0.080 0.000 0.994 676 D CA 0.321 54.317 54.000 -0.006 0.000 0.890 676 D CB -0.156 40.676 40.800 0.052 0.000 0.906 676 D HN 0.490 nan 8.370 nan 0.000 0.530 677 L N 0.192 121.351 121.223 -0.107 0.000 2.509 677 L HA 0.223 4.563 4.340 0.000 0.000 0.222 677 L C 1.449 178.309 176.870 -0.017 0.000 1.123 677 L CA -0.118 54.603 54.840 -0.199 0.000 0.856 677 L CB -0.037 41.852 42.059 -0.283 0.000 0.985 677 L HN 0.007 nan 8.230 nan 0.000 0.456 678 A N -0.170 122.652 122.820 0.003 0.000 2.252 678 A HA 0.596 4.916 4.320 0.000 0.000 0.305 678 A C 0.602 178.197 177.584 0.017 0.000 1.097 678 A CA 0.043 52.126 52.037 0.076 0.000 0.849 678 A CB 0.200 19.219 19.000 0.032 0.000 1.142 678 A HN 0.169 nan 8.150 nan 0.000 0.499 679 G N -0.821 107.996 108.800 0.028 0.000 2.664 679 G HA2 0.217 4.177 3.960 0.000 0.000 0.242 679 G HA3 0.217 4.177 3.960 0.000 0.000 0.242 679 G C 0.269 175.167 174.900 -0.003 0.000 1.225 679 G CA -0.019 45.083 45.100 0.003 0.000 0.849 679 G HN 0.829 nan 8.290 nan 0.000 0.581 680 N N -1.241 117.457 118.700 -0.002 0.000 2.412 680 N HA 0.097 4.838 4.740 0.000 0.000 0.184 680 N C 0.506 176.015 175.510 -0.001 0.000 1.101 680 N CA 0.761 53.809 53.050 -0.003 0.000 0.881 680 N CB 0.366 38.853 38.487 -0.000 0.000 0.969 680 N HN 0.659 nan 8.380 nan 0.000 0.459 681 T N -3.713 110.840 114.554 -0.002 0.000 2.843 681 T HA 0.264 4.614 4.350 0.000 0.000 0.302 681 T C 0.408 175.095 174.700 -0.022 0.000 1.232 681 T CA -0.826 61.269 62.100 -0.008 0.000 1.009 681 T CB 1.953 70.819 68.868 -0.003 0.000 1.254 681 T HN -0.153 nan 8.240 nan 0.000 0.504 682 E N 0.107 120.289 120.200 -0.029 0.000 2.085 682 E HA -0.142 4.208 4.350 0.000 0.000 0.194 682 E C 1.880 178.430 176.600 -0.083 0.000 0.994 682 E CA 1.277 57.651 56.400 -0.043 0.000 0.801 682 E CB -0.168 29.510 29.700 -0.036 0.000 0.743 682 E HN 0.479 nan 8.360 nan 0.000 0.453 683 M N 0.506 120.048 119.600 -0.097 0.000 2.086 683 M HA -0.168 4.312 4.480 0.000 0.000 0.261 683 M C 1.970 178.077 176.300 -0.323 0.000 1.067 683 M CA 1.577 56.758 55.300 -0.199 0.000 1.116 683 M CB -0.716 31.814 32.600 -0.118 0.000 1.348 683 M HN 0.107 nan 8.290 nan 0.000 0.407 684 E N -0.279 119.857 120.200 -0.106 0.000 2.150 684 E HA -0.202 4.148 4.350 0.000 0.000 0.193 684 E C 2.039 178.623 176.600 -0.026 0.000 0.985 684 E CA 0.887 57.297 56.400 0.016 0.000 0.814 684 E CB -0.071 29.669 29.700 0.067 0.000 0.752 684 E HN 0.587 nan 8.360 nan 0.000 0.466 685 Q N -0.251 119.519 119.800 -0.051 0.000 2.167 685 Q HA -0.144 4.197 4.340 0.000 0.000 0.202 685 Q C 2.277 178.244 176.000 -0.055 0.000 0.970 685 Q CA 0.984 56.774 55.803 -0.022 0.000 0.855 685 Q CB -0.155 28.581 28.738 -0.004 0.000 0.911 685 Q HN 0.316 nan 8.270 nan 0.000 0.438 686 C N 0.276 119.494 119.300 -0.138 0.000 2.446 686 C HA -0.128 4.333 4.460 0.000 0.000 0.277 686 C C 2.420 177.338 174.990 -0.119 0.000 1.275 686 C CA 0.582 59.508 59.018 -0.153 0.000 1.727 686 C CB -0.798 26.806 27.740 -0.227 0.000 2.010 686 C HN 0.543 nan 8.230 nan 0.000 0.486 687 H N -0.019 119.038 119.070 -0.021 0.000 2.353 687 H HA -0.059 4.496 4.556 -0.001 0.000 0.300 687 H C 2.375 177.652 175.328 -0.086 0.000 1.090 687 H CA 1.947 57.985 56.048 -0.016 0.000 1.327 687 H CB -0.889 28.905 29.762 0.054 0.000 1.383 687 H HN 0.395 nan 8.280 nan 0.000 0.508 688 V N 1.437 121.346 119.914 -0.008 0.000 2.261 688 V HA -0.230 3.890 4.120 0.000 0.000 0.246 688 V C 2.112 178.013 176.094 -0.321 0.000 1.047 688 V CA 2.082 64.254 62.300 -0.213 0.000 1.015 688 V CB -0.367 31.296 31.823 -0.266 0.000 0.642 688 V HN 0.316 nan 8.190 nan 0.000 0.446 689 D N 0.295 120.580 120.400 -0.191 0.000 2.123 689 D HA -0.146 4.494 4.640 0.000 0.000 0.196 689 D C 2.195 178.408 176.300 -0.144 0.000 0.992 689 D CA 1.733 55.641 54.000 -0.152 0.000 0.833 689 D CB -0.377 40.402 40.800 -0.034 0.000 0.954 689 D HN 0.446 nan 8.370 nan 0.000 0.455 690 A N 0.829 123.590 122.820 -0.098 0.000 1.898 690 A HA -0.134 4.186 4.320 0.000 0.000 0.216 690 A C 2.192 179.701 177.584 -0.125 0.000 1.181 690 A CA 0.779 52.767 52.037 -0.081 0.000 0.620 690 A CB -0.458 18.523 19.000 -0.032 0.000 0.819 690 A HN 0.115 nan 8.150 nan 0.000 0.442 691 I N -0.031 120.438 120.570 -0.168 0.000 2.226 691 I HA -0.175 3.996 4.170 0.000 0.000 0.245 691 I C 2.539 178.584 176.117 -0.120 0.000 1.100 691 I CA 1.142 62.326 61.300 -0.194 0.000 1.374 691 I CB -1.235 36.644 38.000 -0.202 0.000 1.057 691 I HN 0.134 nan 8.210 nan 0.000 0.413 692 V N 1.024 120.814 119.914 -0.207 0.000 2.295 692 V HA -0.281 3.840 4.120 0.000 0.000 0.246 692 V C 2.166 178.218 176.094 -0.070 0.000 1.049 692 V CA 1.987 64.157 62.300 -0.215 0.000 1.024 692 V CB -0.639 30.816 31.823 -0.614 0.000 0.648 692 V HN 0.301 nan 8.190 nan 0.000 0.447 693 D N -0.423 119.928 120.400 -0.082 0.000 2.178 693 D HA -0.123 4.518 4.640 0.000 0.000 0.201 693 D C 2.299 178.624 176.300 0.042 0.000 0.980 693 D CA 1.587 55.580 54.000 -0.013 0.000 0.842 693 D CB -0.308 40.476 40.800 -0.026 0.000 0.948 693 D HN 0.369 nan 8.370 nan 0.000 0.472 694 T N 0.479 115.043 114.554 0.016 0.000 2.746 694 T HA -0.050 4.300 4.350 0.000 0.000 0.267 694 T C 2.125 176.902 174.700 0.129 0.000 1.039 694 T CA 0.555 62.675 62.100 0.034 0.000 1.142 694 T CB -0.146 68.691 68.868 -0.052 0.000 0.866 694 T HN 0.119 nan 8.240 nan 0.000 0.444 695 L N 0.536 121.865 121.223 0.176 0.000 2.056 695 L HA -0.068 4.272 4.340 0.000 0.000 0.207 695 L C 2.511 179.595 176.870 0.356 0.000 1.078 695 L CA 1.324 56.341 54.840 0.296 0.000 0.749 695 L CB -0.451 41.822 42.059 0.356 0.000 0.901 695 L HN 0.196 nan 8.230 nan 0.000 0.433 696 D N -0.118 120.499 120.400 0.361 0.000 2.144 696 D HA -0.205 4.435 4.640 0.000 0.000 0.199 696 D C 1.728 178.169 176.300 0.235 0.000 0.984 696 D CA 1.087 55.282 54.000 0.325 0.000 0.834 696 D CB 0.113 41.048 40.800 0.224 0.000 0.955 696 D HN 0.180 nan 8.370 nan 0.000 0.465 697 D N -0.716 119.802 120.400 0.197 0.000 2.104 697 D HA -0.178 4.462 4.640 0.000 0.000 0.194 697 D C 1.716 178.146 176.300 0.216 0.000 0.994 697 D CA 0.614 54.713 54.000 0.166 0.000 0.830 697 D CB -0.446 40.431 40.800 0.129 0.000 0.959 697 D HN 0.250 nan 8.370 nan 0.000 0.452 698 F N 1.146 121.174 119.950 0.130 0.000 2.084 698 F HA -0.164 4.363 4.527 0.000 0.000 0.296 698 F C 2.182 178.160 175.800 0.298 0.000 1.111 698 F CA 1.138 59.233 58.000 0.158 0.000 1.224 698 F CB -0.275 38.828 39.000 0.171 0.000 0.991 698 F HN -0.180 nan 8.300 nan 0.000 0.471 699 M N -0.230 119.502 119.600 0.221 0.000 2.149 699 M HA -0.172 4.308 4.480 0.000 0.000 0.261 699 M C 2.221 178.753 176.300 0.387 0.000 1.064 699 M CA 1.361 56.809 55.300 0.246 0.000 1.102 699 M CB -1.843 30.882 32.600 0.210 0.000 1.369 699 M HN 0.089 nan 8.290 nan 0.000 0.408 700 S N -0.327 115.527 115.700 0.256 0.000 2.515 700 S HA -0.080 4.390 4.470 0.000 0.000 0.231 700 S C 2.039 176.704 174.600 0.109 0.000 0.987 700 S CA 0.530 58.870 58.200 0.233 0.000 0.936 700 S CB -0.409 62.888 63.200 0.162 0.000 0.766 700 S HN 0.507 nan 8.310 nan 0.000 0.528 701 C N 0.815 120.093 119.300 -0.038 0.000 2.446 701 C HA 0.163 4.623 4.460 0.000 0.000 0.279 701 C C 0.828 175.546 174.990 -0.452 0.000 1.366 701 C CA -0.469 58.398 59.018 -0.253 0.000 1.763 701 C CB -1.298 26.203 27.740 -0.398 0.000 1.929 701 C HN 0.414 nan 8.230 nan 0.000 0.509 702 F N 2.813 122.391 119.950 -0.620 0.000 2.495 702 F HA 0.218 4.745 4.527 0.000 0.000 0.365 702 F C -1.466 173.823 175.800 -0.852 0.000 1.090 702 F CA -2.085 55.240 58.000 -1.126 0.000 1.235 702 F CB -0.031 37.720 39.000 -2.081 0.000 1.119 702 F HN 0.076 nan 8.300 nan 0.000 0.562 703 P HA 0.016 nan 4.420 nan 0.000 0.231 703 P C 0.081 177.435 177.300 0.090 0.000 1.811 703 P CA -0.104 62.961 63.100 -0.058 0.000 1.051 703 P CB -0.328 31.375 31.700 0.005 0.000 1.951 704 W N 2.367 123.798 121.300 0.219 0.000 2.342 704 W HA -0.093 4.567 4.660 -0.000 0.000 0.297 704 W C 2.209 178.798 176.519 0.118 0.000 1.213 704 W CA 1.144 58.614 57.345 0.208 0.000 1.251 704 W CB -1.061 28.478 29.460 0.132 0.000 1.136 704 W HN 0.259 nan 8.180 nan 0.000 0.526 705 A N -0.108 122.893 122.820 0.303 0.000 2.275 705 A HA 0.094 4.414 4.320 0.000 0.000 0.212 705 A C 0.507 178.163 177.584 0.121 0.000 1.201 705 A CA -0.047 52.099 52.037 0.182 0.000 0.843 705 A CB -0.485 18.619 19.000 0.174 0.000 0.873 705 A HN 0.016 nan 8.150 nan 0.000 0.492 706 E N 1.056 121.323 120.200 0.111 0.000 2.383 706 E HA 0.061 4.412 4.350 0.000 0.000 0.257 706 E C 0.887 177.510 176.600 0.039 0.000 1.079 706 E CA 0.199 56.639 56.400 0.066 0.000 0.934 706 E CB 0.393 30.128 29.700 0.057 0.000 0.978 706 E HN 0.119 nan 8.360 nan 0.000 0.462 707 K N 3.418 123.838 120.400 0.034 0.000 2.167 707 K HA -0.000 4.320 4.320 0.000 0.000 0.203 707 K C -0.028 176.575 176.600 0.006 0.000 1.052 707 K CA 0.589 56.887 56.287 0.019 0.000 0.956 707 K CB 0.095 32.609 32.500 0.023 0.000 0.735 707 K HN 0.414 nan 8.250 nan 0.000 0.451 708 K N 2.332 122.737 120.400 0.008 0.000 2.165 708 K HA -0.038 4.282 4.320 0.000 0.000 0.270 708 K C 0.984 177.578 176.600 -0.010 0.000 1.091 708 K CA -0.064 56.224 56.287 0.001 0.000 1.019 708 K CB 0.536 33.039 32.500 0.005 0.000 1.101 708 K HN -0.041 nan 8.250 nan 0.000 0.397 709 Q N 2.834 122.623 119.800 -0.019 0.000 2.133 709 Q HA -0.266 4.075 4.340 0.000 0.000 0.208 709 Q C 1.524 177.505 176.000 -0.031 0.000 0.991 709 Q CA 2.436 58.217 55.803 -0.037 0.000 0.867 709 Q CB 0.049 28.767 28.738 -0.033 0.000 0.911 709 Q HN 0.727 nan 8.270 nan 0.000 0.417 710 D N -1.291 119.099 120.400 -0.016 0.000 2.123 710 D HA -0.160 4.480 4.640 0.000 0.000 0.196 710 D C 1.699 177.996 176.300 -0.006 0.000 0.992 710 D CA 1.794 55.788 54.000 -0.010 0.000 0.833 710 D CB -0.490 40.307 40.800 -0.005 0.000 0.954 710 D HN 0.303 nan 8.370 nan 0.000 0.455 711 V N 0.867 120.778 119.914 -0.005 0.000 2.488 711 V HA -0.156 3.964 4.120 0.000 0.000 0.246 711 V C 2.749 178.849 176.094 0.010 0.000 1.046 711 V CA 1.483 63.783 62.300 -0.000 0.000 1.053 711 V CB -0.690 31.133 31.823 -0.000 0.000 0.679 711 V HN 0.194 nan 8.190 nan 0.000 0.458 712 K N 0.578 120.979 120.400 0.003 0.000 2.002 712 K HA -0.275 4.045 4.320 0.000 0.000 0.209 712 K C 2.214 178.828 176.600 0.023 0.000 1.048 712 K CA 2.111 58.409 56.287 0.018 0.000 0.930 712 K CB -0.129 32.330 32.500 -0.068 0.000 0.714 712 K HN 0.389 nan 8.250 nan 0.000 0.438 713 E N 0.696 120.862 120.200 -0.057 0.000 2.118 713 E HA -0.236 4.114 4.350 0.000 0.000 0.195 713 E C 2.085 178.718 176.600 0.055 0.000 0.992 713 E CA 1.407 57.781 56.400 -0.043 0.000 0.804 713 E CB -0.091 29.583 29.700 -0.042 0.000 0.741 713 E HN 0.284 nan 8.360 nan 0.000 0.458 714 Q N -0.359 119.466 119.800 0.042 0.000 2.079 714 Q HA -0.136 4.205 4.340 0.000 0.000 0.200 714 Q C 2.046 178.073 176.000 0.046 0.000 0.974 714 Q CA 1.614 57.443 55.803 0.043 0.000 0.840 714 Q CB -0.185 28.564 28.738 0.017 0.000 0.898 714 Q HN 0.376 nan 8.270 nan 0.000 0.430 715 M N -0.390 119.234 119.600 0.041 0.000 2.200 715 M HA -0.050 4.431 4.480 0.000 0.000 0.265 715 M C 1.522 177.776 176.300 -0.077 0.000 1.066 715 M CA 1.199 56.473 55.300 -0.042 0.000 1.127 715 M CB -0.566 31.985 32.600 -0.083 0.000 1.379 715 M HN 0.109 nan 8.290 nan 0.000 0.420 716 F N 0.706 120.559 119.950 -0.161 0.000 2.102 716 F HA -0.183 4.345 4.527 0.001 0.000 0.298 716 F C 2.307 178.105 175.800 -0.003 0.000 1.105 716 F CA 1.603 59.543 58.000 -0.101 0.000 1.239 716 F CB -1.032 37.919 39.000 -0.081 0.000 0.991 716 F HN 0.272 nan 8.300 nan 0.000 0.474 717 N N 0.028 118.860 118.700 0.220 0.000 2.309 717 N HA -0.183 4.558 4.740 0.000 0.000 0.182 717 N C 1.895 177.508 175.510 0.172 0.000 1.018 717 N CA 1.094 54.252 53.050 0.180 0.000 0.876 717 N CB -0.337 38.238 38.487 0.147 0.000 0.972 717 N HN 0.469 nan 8.380 nan 0.000 0.434 718 E N 0.897 121.174 120.200 0.129 0.000 2.072 718 E HA -0.038 4.312 4.350 0.000 0.000 0.190 718 E C 2.021 178.721 176.600 0.167 0.000 0.982 718 E CA 0.462 56.967 56.400 0.174 0.000 0.803 718 E CB 0.070 29.784 29.700 0.022 0.000 0.755 718 E HN 0.230 nan 8.360 nan 0.000 0.453 719 L N 0.521 121.724 121.223 -0.034 0.000 2.093 719 L HA -0.147 4.193 4.340 0.000 0.000 0.208 719 L C 2.456 179.444 176.870 0.195 0.000 1.085 719 L CA 0.734 55.518 54.840 -0.093 0.000 0.755 719 L CB -0.211 41.363 42.059 -0.807 0.000 0.904 719 L HN 0.243 nan 8.230 nan 0.000 0.435 720 L N -1.286 120.068 121.223 0.218 0.000 2.179 720 L HA -0.091 4.249 4.340 0.000 0.000 0.208 720 L C 2.413 179.398 176.870 0.191 0.000 1.096 720 L CA 0.991 56.012 54.840 0.302 0.000 0.779 720 L CB -0.534 41.708 42.059 0.305 0.000 0.922 720 L HN 0.195 nan 8.230 nan 0.000 0.443 721 T N -1.806 112.820 114.554 0.121 0.000 2.937 721 T HA -0.048 4.302 4.350 0.000 0.000 0.260 721 T C 1.391 175.952 174.700 -0.231 0.000 1.051 721 T CA 1.105 63.155 62.100 -0.084 0.000 1.141 721 T CB -0.025 68.725 68.868 -0.197 0.000 0.879 721 T HN 0.208 nan 8.240 nan 0.000 0.459 722 Y N 0.803 121.170 120.300 0.112 0.000 2.539 722 Y HA 0.297 4.847 4.550 0.000 0.000 0.284 722 Y C 2.245 178.238 175.900 0.156 0.000 1.134 722 Y CA 0.032 58.206 58.100 0.123 0.000 1.251 722 Y CB -0.126 38.365 38.460 0.053 0.000 1.260 722 Y HN 0.069 nan 8.280 nan 0.000 0.528 723 N N 0.440 119.304 118.700 0.275 0.000 2.220 723 N HA -0.049 4.692 4.740 0.000 0.000 0.182 723 N C 1.967 177.501 175.510 0.040 0.000 1.023 723 N CA 1.317 54.472 53.050 0.176 0.000 0.856 723 N CB -0.605 38.058 38.487 0.294 0.000 0.997 723 N HN 0.277 nan 8.380 nan 0.000 0.429 724 A N 1.535 124.422 122.820 0.112 0.000 1.892 724 A HA -0.105 4.216 4.320 0.000 0.000 0.218 724 A C -0.203 177.366 177.584 -0.025 0.000 1.188 724 A CA 1.623 53.643 52.037 -0.027 0.000 0.631 724 A CB -1.653 17.514 19.000 0.279 0.000 0.822 724 A HN 0.212 nan 8.150 nan 0.000 0.447 725 P HA -0.159 nan 4.420 nan 0.000 0.215 725 P C 0.831 178.099 177.300 -0.054 0.000 1.157 725 P CA 1.746 64.859 63.100 0.022 0.000 0.868 725 P CB -0.218 31.482 31.700 0.000 0.000 0.788 726 H N -1.617 117.425 119.070 -0.047 0.000 2.353 726 H HA -0.084 4.472 4.556 0.000 0.000 0.300 726 H C 1.794 177.042 175.328 -0.133 0.000 1.090 726 H CA 1.087 57.097 56.048 -0.064 0.000 1.327 726 H CB -0.988 28.747 29.762 -0.044 0.000 1.383 726 H HN -0.003 nan 8.280 nan 0.000 0.508 727 L N -0.300 120.863 121.223 -0.101 0.000 2.056 727 L HA -0.141 4.199 4.340 0.000 0.000 0.207 727 L C 1.788 178.521 176.870 -0.229 0.000 1.078 727 L CA 1.487 56.198 54.840 -0.216 0.000 0.749 727 L CB -0.395 41.401 42.059 -0.437 0.000 0.901 727 L HN 0.212 nan 8.230 nan 0.000 0.433 728 M N -1.033 118.428 119.600 -0.232 0.000 2.117 728 M HA -0.209 4.271 4.480 0.000 0.000 0.262 728 M C 2.338 178.294 176.300 -0.573 0.000 1.065 728 M CA 1.621 56.694 55.300 -0.378 0.000 1.114 728 M CB -1.365 31.045 32.600 -0.316 0.000 1.361 728 M HN 0.373 nan 8.290 nan 0.000 0.408 729 Q N 0.983 120.568 119.800 -0.357 0.000 2.050 729 Q HA -0.155 4.186 4.340 0.000 0.000 0.202 729 Q C 1.499 177.406 176.000 -0.154 0.000 0.980 729 Q CA 1.829 57.517 55.803 -0.191 0.000 0.840 729 Q CB -0.293 28.416 28.738 -0.049 0.000 0.898 729 Q HN 0.405 nan 8.270 nan 0.000 0.424 730 D N -0.393 119.926 120.400 -0.135 0.000 2.117 730 D HA -0.144 4.496 4.640 0.000 0.000 0.197 730 D C 1.890 178.118 176.300 -0.120 0.000 0.987 730 D CA 1.096 55.037 54.000 -0.098 0.000 0.829 730 D CB -0.159 40.585 40.800 -0.093 0.000 0.961 730 D HN 0.304 nan 8.370 nan 0.000 0.460 731 L N 0.512 121.602 121.223 -0.221 0.000 2.056 731 L HA -0.157 4.183 4.340 0.000 0.000 0.207 731 L C 2.229 178.967 176.870 -0.221 0.000 1.078 731 L CA 0.984 55.662 54.840 -0.270 0.000 0.749 731 L CB -0.329 41.443 42.059 -0.478 0.000 0.901 731 L HN -0.056 nan 8.230 nan 0.000 0.433 732 D N -0.231 120.009 120.400 -0.267 0.000 2.097 732 D HA -0.163 4.477 4.640 0.000 0.000 0.195 732 D C 2.073 178.327 176.300 -0.076 0.000 0.989 732 D CA 1.690 55.590 54.000 -0.167 0.000 0.827 732 D CB 0.083 40.822 40.800 -0.101 0.000 0.966 732 D HN 0.146 nan 8.370 nan 0.000 0.456 733 T N -0.657 113.866 114.554 -0.052 0.000 2.746 733 T HA -0.187 4.163 4.350 0.000 0.000 0.267 733 T C 1.703 176.392 174.700 -0.020 0.000 1.039 733 T CA 1.157 63.242 62.100 -0.026 0.000 1.142 733 T CB -0.566 68.295 68.868 -0.012 0.000 0.866 733 T HN 0.259 nan 8.240 nan 0.000 0.444 734 Y N 1.476 121.697 120.300 -0.131 0.000 2.181 734 Y HA -0.087 4.463 4.550 -0.001 0.000 0.288 734 Y C 2.103 177.921 175.900 -0.135 0.000 1.146 734 Y CA 0.916 58.935 58.100 -0.134 0.000 1.164 734 Y CB -0.428 37.940 38.460 -0.153 0.000 0.982 734 Y HN 0.112 nan 8.280 nan 0.000 0.515 735 L N 0.130 121.308 121.223 -0.074 0.000 2.093 735 L HA 0.141 4.481 4.340 0.000 0.000 0.208 735 L C 1.732 178.504 176.870 -0.164 0.000 1.085 735 L CA 1.621 56.375 54.840 -0.143 0.000 0.755 735 L CB -1.172 40.819 42.059 -0.114 0.000 0.904 735 L HN 0.526 nan 8.230 nan 0.000 0.435 736 G N -0.819 107.905 108.800 -0.126 0.000 2.596 736 G HA2 -0.360 3.601 3.960 0.000 0.000 0.295 736 G HA3 -0.360 3.601 3.960 0.000 0.000 0.295 736 G C 0.772 175.617 174.900 -0.091 0.000 1.240 736 G CA 0.104 45.141 45.100 -0.105 0.000 0.985 736 G HN 0.916 nan 8.290 nan 0.000 0.555 737 G N 0.191 108.939 108.800 -0.088 0.000 3.284 737 G HA2 0.442 4.402 3.960 0.000 0.000 0.236 737 G HA3 0.442 4.402 3.960 0.000 0.000 0.236 737 G C 0.798 175.644 174.900 -0.091 0.000 1.158 737 G CA 0.510 45.563 45.100 -0.079 0.000 0.774 737 G HN 0.665 nan 8.290 nan 0.000 0.545 738 R N 0.064 120.501 120.500 -0.105 0.000 2.679 738 R HA 0.187 4.527 4.340 0.000 0.000 0.269 738 R C 0.973 177.189 176.300 -0.141 0.000 1.076 738 R CA -0.222 55.817 56.100 -0.102 0.000 1.160 738 R CB 1.097 31.338 30.300 -0.098 0.000 1.054 738 R HN 0.245 nan 8.270 nan 0.000 0.507 739 E N 1.016 121.112 120.200 -0.173 0.000 2.046 739 E HA -0.093 4.257 4.350 0.000 0.000 0.190 739 E C -0.371 175.866 176.600 -0.605 0.000 0.982 739 E CA 1.002 57.150 56.400 -0.419 0.000 0.800 739 E CB 0.258 29.691 29.700 -0.445 0.000 0.756 739 E HN 0.378 nan 8.360 nan 0.000 0.449 740 W N -0.974 120.322 121.300 -0.006 0.000 2.850 740 W HA 0.363 5.023 4.660 -0.000 0.000 0.349 740 W C 0.804 177.308 176.519 -0.026 0.000 1.133 740 W CA -0.831 56.515 57.345 0.002 0.000 1.117 740 W CB 0.518 29.981 29.460 0.006 0.000 1.442 740 W HN -0.170 nan 8.180 nan 0.000 0.575 741 L N 1.040 122.418 121.223 0.259 0.000 2.083 741 L HA -0.037 4.304 4.340 0.000 0.000 0.209 741 L C 0.177 177.125 176.870 0.130 0.000 1.083 741 L CA 1.343 56.278 54.840 0.158 0.000 0.752 741 L CB -0.400 41.753 42.059 0.157 0.000 0.899 741 L HN 0.258 nan 8.230 nan 0.000 0.433 742 I N -1.204 119.439 120.570 0.123 0.000 2.533 742 I HA 0.557 4.728 4.170 0.000 0.000 0.290 742 I C 0.613 176.771 176.117 0.068 0.000 1.056 742 I CA -0.212 61.134 61.300 0.076 0.000 1.057 742 I CB 1.447 39.491 38.000 0.072 0.000 1.240 742 I HN 0.140 nan 8.210 nan 0.000 0.423 743 G N 5.485 114.316 108.800 0.051 0.000 2.601 743 G HA2 -0.222 3.738 3.960 0.000 0.000 0.261 743 G HA3 -0.222 3.738 3.960 0.000 0.000 0.261 743 G C 0.139 175.100 174.900 0.101 0.000 1.289 743 G CA 0.373 45.505 45.100 0.053 0.000 0.920 743 G HN 0.760 nan 8.290 nan 0.000 0.571 744 M N 0.313 119.973 119.600 0.099 0.000 2.576 744 M HA 0.606 5.086 4.480 0.000 0.000 0.322 744 M C 0.444 176.870 176.300 0.210 0.000 1.184 744 M CA -0.103 55.305 55.300 0.180 0.000 0.967 744 M CB -0.072 32.596 32.600 0.113 0.000 1.372 744 M HN 1.493 nan 8.290 nan 0.000 0.509 745 S N -1.525 114.182 115.700 0.011 0.000 2.579 745 S HA 0.742 5.213 4.470 0.000 0.000 0.272 745 S C -0.575 173.497 174.600 -0.880 0.000 1.141 745 S CA -1.022 56.968 58.200 -0.351 0.000 0.843 745 S CB 1.705 64.791 63.200 -0.190 0.000 1.122 745 S HN 0.177 nan 8.310 nan 0.000 0.468 746 V N 2.705 121.713 119.914 -1.510 0.000 2.763 746 V HA 0.529 4.650 4.120 0.000 0.000 0.306 746 V C 0.383 176.038 176.094 -0.731 0.000 1.059 746 V CA 1.278 62.711 62.300 -1.446 0.000 1.138 746 V CB 0.628 31.557 31.823 -1.489 0.000 0.940 746 V HN 1.347 nan 8.190 nan 0.000 0.489 747 T N 4.285 118.510 114.554 -0.550 0.000 2.864 747 T HA 0.387 4.737 4.350 0.000 0.000 0.289 747 T C 0.689 175.088 174.700 -0.502 0.000 1.082 747 T CA -0.207 61.645 62.100 -0.413 0.000 1.009 747 T CB 1.373 70.097 68.868 -0.240 0.000 1.234 747 T HN 0.881 nan 8.240 nan 0.000 0.526 748 W N 0.302 121.275 121.300 -0.546 0.000 2.611 748 W HA 0.211 4.871 4.660 0.000 0.000 0.251 748 W C 1.419 177.876 176.519 -0.103 0.000 1.265 748 W CA 0.471 57.536 57.345 -0.467 0.000 1.295 748 W CB -1.729 27.566 29.460 -0.275 0.000 1.129 748 W HN 0.808 nan 8.180 nan 0.000 0.630 749 A N 1.719 124.269 122.820 -0.451 0.000 1.930 749 A HA -0.196 4.125 4.320 0.000 0.000 0.217 749 A C 1.866 179.498 177.584 0.081 0.000 1.175 749 A CA 1.835 53.696 52.037 -0.293 0.000 0.627 749 A CB -0.794 18.022 19.000 -0.306 0.000 0.815 749 A HN 0.168 nan 8.150 nan 0.000 0.443 750 D N -0.655 119.811 120.400 0.110 0.000 2.144 750 D HA -0.113 4.527 4.640 0.000 0.000 0.200 750 D C 1.624 178.234 176.300 0.517 0.000 0.978 750 D CA 0.948 55.162 54.000 0.356 0.000 0.833 750 D CB -0.315 40.725 40.800 0.399 0.000 0.961 750 D HN 0.375 nan 8.370 nan 0.000 0.470 751 F N 0.729 120.820 119.950 0.236 0.000 2.069 751 F HA -0.193 4.335 4.527 0.001 0.000 0.298 751 F C 2.422 178.315 175.800 0.156 0.000 1.113 751 F CA 0.415 58.565 58.000 0.250 0.000 1.214 751 F CB -1.425 37.735 39.000 0.268 0.000 0.978 751 F HN -0.001 nan 8.300 nan 0.000 0.474 752 Y N -0.349 120.104 120.300 0.255 0.000 2.256 752 Y HA -0.275 4.276 4.550 0.001 0.000 0.288 752 Y C 2.536 178.516 175.900 0.134 0.000 1.155 752 Y CA 1.456 59.622 58.100 0.111 0.000 1.203 752 Y CB -0.751 37.745 38.460 0.060 0.000 0.980 752 Y HN 0.283 nan 8.280 nan 0.000 0.530 753 W N 0.880 122.238 121.300 0.097 0.000 2.358 753 W HA -0.198 4.462 4.660 0.001 0.000 0.303 753 W C 1.999 178.530 176.519 0.020 0.000 1.208 753 W CA 1.780 59.148 57.345 0.037 0.000 1.274 753 W CB -0.252 29.261 29.460 0.088 0.000 1.138 753 W HN 0.096 nan 8.180 nan 0.000 0.515 754 E N 1.261 121.311 120.200 -0.249 0.000 2.110 754 E HA -0.216 4.134 4.350 0.000 0.000 0.193 754 E C 2.126 178.524 176.600 -0.337 0.000 0.988 754 E CA 1.684 57.877 56.400 -0.346 0.000 0.804 754 E CB -0.607 29.128 29.700 0.057 0.000 0.745 754 E HN 0.431 nan 8.360 nan 0.000 0.458 755 I N 0.153 120.533 120.570 -0.316 0.000 2.202 755 I HA -0.316 3.854 4.170 0.000 0.000 0.242 755 I C 2.721 178.607 176.117 -0.385 0.000 1.091 755 I CA 0.813 61.887 61.300 -0.375 0.000 1.368 755 I CB -0.328 37.374 38.000 -0.495 0.000 1.058 755 I HN 0.186 nan 8.210 nan 0.000 0.410 756 C N 0.592 119.605 119.300 -0.478 0.000 2.429 756 C HA -0.134 4.326 4.460 0.000 0.000 0.277 756 C C 3.300 178.107 174.990 -0.305 0.000 1.262 756 C CA 1.417 60.214 59.018 -0.369 0.000 1.733 756 C CB -1.097 26.464 27.740 -0.298 0.000 2.010 756 C HN 0.642 nan 8.230 nan 0.000 0.483 757 S N 0.257 115.620 115.700 -0.562 0.000 2.402 757 S HA -0.156 4.314 4.470 0.000 0.000 0.229 757 S C 1.529 175.951 174.600 -0.296 0.000 1.021 757 S CA 1.959 59.814 58.200 -0.575 0.000 0.974 757 S CB -0.969 61.478 63.200 -1.256 0.000 0.800 757 S HN 0.619 nan 8.310 nan 0.000 0.484 758 T N 2.410 116.802 114.554 -0.270 0.000 2.684 758 T HA -0.097 4.253 4.350 0.000 0.000 0.267 758 T C 1.960 176.614 174.700 -0.077 0.000 1.036 758 T CA 2.081 64.094 62.100 -0.145 0.000 1.148 758 T CB -0.968 67.832 68.868 -0.113 0.000 0.863 758 T HN 0.572 nan 8.240 nan 0.000 0.436 759 T N 2.142 116.659 114.554 -0.062 0.000 2.812 759 T HA 0.121 4.471 4.350 0.000 0.000 0.264 759 T C 2.003 176.817 174.700 0.191 0.000 1.042 759 T CA 0.686 62.821 62.100 0.059 0.000 1.140 759 T CB -0.366 68.519 68.868 0.029 0.000 0.870 759 T HN 0.232 nan 8.240 nan 0.000 0.445 760 L N 0.501 121.787 121.223 0.105 0.000 2.083 760 L HA -0.029 4.311 4.340 0.000 0.000 0.209 760 L C 2.401 179.381 176.870 0.183 0.000 1.083 760 L CA 1.056 56.001 54.840 0.176 0.000 0.752 760 L CB -0.564 41.590 42.059 0.157 0.000 0.899 760 L HN 0.257 nan 8.230 nan 0.000 0.433 761 L N -1.015 120.253 121.223 0.074 0.000 2.191 761 L HA -0.192 4.148 4.340 0.000 0.000 0.212 761 L C 2.446 179.322 176.870 0.010 0.000 1.103 761 L CA 0.606 55.472 54.840 0.044 0.000 0.769 761 L CB -0.364 41.692 42.059 -0.006 0.000 0.908 761 L HN 0.074 nan 8.230 nan 0.000 0.438 762 V N -0.785 119.101 119.914 -0.046 0.000 2.343 762 V HA -0.268 3.853 4.120 0.000 0.000 0.247 762 V C 1.898 177.792 176.094 -0.333 0.000 1.051 762 V CA 1.899 64.047 62.300 -0.253 0.000 1.036 762 V CB -0.470 31.075 31.823 -0.463 0.000 0.654 762 V HN 0.308 nan 8.190 nan 0.000 0.451 763 F N -0.356 119.642 119.950 0.079 0.000 2.698 763 F HA 0.270 4.797 4.527 0.000 0.000 0.295 763 F C 1.274 177.140 175.800 0.111 0.000 1.124 763 F CA 0.369 58.435 58.000 0.111 0.000 1.426 763 F CB 0.325 39.429 39.000 0.174 0.000 1.120 763 F HN -0.017 nan 8.300 nan 0.000 0.583 764 K N 0.582 121.127 120.400 0.241 0.000 2.814 764 K HA 0.262 4.582 4.320 0.000 0.000 0.205 764 K C -2.509 174.163 176.600 0.120 0.000 1.093 764 K CA -1.534 54.863 56.287 0.184 0.000 1.035 764 K CB 1.114 33.746 32.500 0.220 0.000 1.220 764 K HN -0.209 nan 8.250 nan 0.000 0.576 765 P HA -0.177 nan 4.420 nan 0.000 0.218 765 P C 0.259 177.594 177.300 0.058 0.000 1.148 765 P CA 1.218 64.348 63.100 0.049 0.000 0.822 765 P CB 0.153 31.870 31.700 0.029 0.000 0.784 766 D N -1.336 119.104 120.400 0.066 0.000 2.325 766 D HA -0.032 4.608 4.640 0.000 0.000 0.225 766 D C 1.575 177.928 176.300 0.089 0.000 1.096 766 D CA -0.189 53.848 54.000 0.062 0.000 0.844 766 D CB -1.014 39.813 40.800 0.044 0.000 0.925 766 D HN 0.012 nan 8.370 nan 0.000 0.513 767 L N 0.005 121.298 121.223 0.117 0.000 2.021 767 L HA -0.122 4.218 4.340 0.000 0.000 0.215 767 L C 1.541 178.537 176.870 0.210 0.000 1.074 767 L CA 1.795 56.732 54.840 0.162 0.000 0.760 767 L CB -0.158 42.006 42.059 0.174 0.000 0.889 767 L HN 0.196 nan 8.230 nan 0.000 0.433 768 L N -1.209 120.128 121.223 0.190 0.000 2.818 768 L HA 0.143 4.484 4.340 0.000 0.000 0.243 768 L C 1.118 178.064 176.870 0.126 0.000 1.185 768 L CA -0.318 54.662 54.840 0.234 0.000 0.988 768 L CB -0.285 41.920 42.059 0.244 0.000 1.292 768 L HN 0.093 nan 8.230 nan 0.000 0.519 769 D N 0.917 121.356 120.400 0.065 0.000 2.182 769 D HA -0.167 4.473 4.640 0.000 0.000 0.201 769 D C 1.365 177.625 176.300 -0.068 0.000 0.986 769 D CA 1.413 55.416 54.000 0.005 0.000 0.847 769 D CB -0.025 40.775 40.800 -0.001 0.000 0.942 769 D HN 0.400 nan 8.370 nan 0.000 0.467 770 N N -0.751 117.842 118.700 -0.179 0.000 2.270 770 N HA 0.009 4.749 4.740 0.000 0.000 0.198 770 N C -0.331 174.783 175.510 -0.659 0.000 1.117 770 N CA 0.039 52.843 53.050 -0.410 0.000 0.845 770 N CB 0.497 38.666 38.487 -0.530 0.000 0.980 770 N HN 0.183 nan 8.380 nan 0.000 0.486 771 H N -0.028 119.054 119.070 0.020 0.000 2.439 771 H HA 0.151 4.707 4.556 0.001 0.000 0.228 771 H C -1.889 173.460 175.328 0.034 0.000 1.423 771 H CA -1.425 54.633 56.048 0.017 0.000 1.386 771 H CB 1.033 30.808 29.762 0.022 0.000 1.641 771 H HN 0.168 nan 8.280 nan 0.000 0.508 772 P HA -0.141 nan 4.420 nan 0.000 0.219 772 P C 1.340 178.679 177.300 0.065 0.000 1.146 772 P CA 0.873 64.010 63.100 0.061 0.000 0.808 772 P CB 0.426 32.138 31.700 0.021 0.000 0.779 773 R N -0.502 120.032 120.500 0.056 0.000 2.148 773 R HA 0.064 4.405 4.340 0.000 0.000 0.223 773 R C 2.518 178.842 176.300 0.040 0.000 1.088 773 R CA 0.789 56.903 56.100 0.023 0.000 0.985 773 R CB -0.606 29.689 30.300 -0.008 0.000 0.880 773 R HN 0.278 nan 8.270 nan 0.000 0.451 774 L N 0.017 121.293 121.223 0.089 0.000 2.240 774 L HA -0.061 4.280 4.340 0.000 0.000 0.211 774 L C 2.147 179.221 176.870 0.341 0.000 1.106 774 L CA 0.498 55.429 54.840 0.152 0.000 0.793 774 L CB -0.127 42.005 42.059 0.123 0.000 0.927 774 L HN -0.005 nan 8.230 nan 0.000 0.446 775 V N -0.696 119.358 119.914 0.232 0.000 2.379 775 V HA -0.216 3.904 4.120 0.000 0.000 0.245 775 V C 2.523 178.704 176.094 0.145 0.000 1.044 775 V CA 2.096 64.511 62.300 0.191 0.000 1.036 775 V CB -0.554 31.345 31.823 0.126 0.000 0.664 775 V HN 0.421 nan 8.190 nan 0.000 0.453 776 T N 0.383 114.995 114.554 0.097 0.000 2.759 776 T HA -0.170 4.181 4.350 0.000 0.000 0.269 776 T C 1.906 176.638 174.700 0.053 0.000 1.042 776 T CA 1.513 63.641 62.100 0.047 0.000 1.140 776 T CB -0.262 68.604 68.868 -0.002 0.000 0.864 776 T HN 0.280 nan 8.240 nan 0.000 0.455 777 L N 0.507 121.792 121.223 0.102 0.000 2.017 777 L HA -0.133 4.207 4.340 0.000 0.000 0.208 777 L C 2.834 179.866 176.870 0.271 0.000 1.073 777 L CA 1.601 56.528 54.840 0.145 0.000 0.745 777 L CB -0.260 41.925 42.059 0.210 0.000 0.894 777 L HN 0.204 nan 8.230 nan 0.000 0.432 778 R N -0.303 120.396 120.500 0.333 0.000 2.096 778 R HA -0.194 4.146 4.340 0.000 0.000 0.240 778 R C 2.278 178.679 176.300 0.168 0.000 1.139 778 R CA 1.516 57.750 56.100 0.223 0.000 0.952 778 R CB -0.195 30.175 30.300 0.117 0.000 0.854 778 R HN 0.292 nan 8.270 nan 0.000 0.436 779 K N 0.867 121.346 120.400 0.130 0.000 2.057 779 K HA -0.144 4.176 4.320 0.000 0.000 0.207 779 K C 1.918 178.591 176.600 0.122 0.000 1.049 779 K CA 1.314 57.661 56.287 0.100 0.000 0.931 779 K CB -0.169 32.372 32.500 0.068 0.000 0.714 779 K HN 0.230 nan 8.250 nan 0.000 0.440 780 K N 0.678 121.151 120.400 0.122 0.000 2.057 780 K HA -0.084 4.236 4.320 0.000 0.000 0.207 780 K C 2.182 178.983 176.600 0.334 0.000 1.049 780 K CA 0.999 57.376 56.287 0.149 0.000 0.931 780 K CB -0.095 32.366 32.500 -0.066 0.000 0.714 780 K HN -0.111 nan 8.250 nan 0.000 0.440 781 V N 1.606 121.750 119.914 0.385 0.000 2.307 781 V HA -0.244 3.876 4.120 0.000 0.000 0.245 781 V C 2.003 178.256 176.094 0.266 0.000 1.045 781 V CA 1.673 64.240 62.300 0.445 0.000 1.024 781 V CB -0.415 31.691 31.823 0.472 0.000 0.651 781 V HN 0.363 nan 8.190 nan 0.000 0.449 782 Q N -0.131 119.781 119.800 0.185 0.000 2.437 782 Q HA -0.028 4.312 4.340 0.000 0.000 0.210 782 Q C 2.096 178.151 176.000 0.093 0.000 0.972 782 Q CA 1.247 57.110 55.803 0.100 0.000 0.903 782 Q CB -0.266 28.518 28.738 0.076 0.000 0.967 782 Q HN 0.670 nan 8.270 nan 0.000 0.486 783 A N 0.599 123.501 122.820 0.137 0.000 2.178 783 A HA 0.095 4.415 4.320 0.000 0.000 0.211 783 A C 0.917 178.589 177.584 0.147 0.000 1.157 783 A CA -0.191 51.921 52.037 0.125 0.000 0.780 783 A CB 0.033 19.110 19.000 0.128 0.000 0.828 783 A HN 0.215 nan 8.150 nan 0.000 0.476 784 I N 1.177 121.864 120.570 0.196 0.000 2.662 784 I HA 0.015 4.185 4.170 0.000 0.000 0.285 784 I C -1.387 174.813 176.117 0.137 0.000 1.161 784 I CA -1.332 60.101 61.300 0.221 0.000 1.415 784 I CB 0.954 39.157 38.000 0.338 0.000 1.385 784 I HN 0.101 nan 8.210 nan 0.000 0.552 785 P HA -0.337 nan 4.420 nan 0.000 0.216 785 P C 1.435 178.767 177.300 0.053 0.000 1.167 785 P CA 2.103 65.240 63.100 0.063 0.000 0.933 785 P CB 0.182 31.909 31.700 0.045 0.000 0.793 786 A N -1.172 121.680 122.820 0.052 0.000 1.908 786 A HA -0.182 4.138 4.320 0.000 0.000 0.218 786 A C 2.341 179.959 177.584 0.056 0.000 1.181 786 A CA 2.132 54.200 52.037 0.050 0.000 0.627 786 A CB -1.689 17.324 19.000 0.023 0.000 0.818 786 A HN 0.077 nan 8.150 nan 0.000 0.445 787 V N -0.367 119.562 119.914 0.026 0.000 2.379 787 V HA -0.176 3.944 4.120 0.000 0.000 0.245 787 V C 3.025 179.070 176.094 -0.082 0.000 1.044 787 V CA 1.743 63.961 62.300 -0.136 0.000 1.036 787 V CB -1.207 30.472 31.823 -0.239 0.000 0.664 787 V HN 0.606 nan 8.190 nan 0.000 0.453 788 A N 0.559 123.370 122.820 -0.015 0.000 1.902 788 A HA -0.281 4.040 4.320 0.000 0.000 0.217 788 A C 2.072 179.648 177.584 -0.013 0.000 1.181 788 A CA 2.300 54.329 52.037 -0.013 0.000 0.623 788 A CB -0.846 18.163 19.000 0.016 0.000 0.818 788 A HN 0.599 nan 8.150 nan 0.000 0.443 789 N N -0.901 117.814 118.700 0.025 0.000 2.069 789 N HA -0.209 4.531 4.740 0.000 0.000 0.191 789 N C 1.652 177.198 175.510 0.059 0.000 1.031 789 N CA 1.991 55.066 53.050 0.041 0.000 0.852 789 N CB -0.412 38.117 38.487 0.069 0.000 1.018 789 N HN 0.725 nan 8.380 nan 0.000 0.423 790 W N 0.996 122.248 121.300 -0.081 0.000 2.358 790 W HA -0.113 4.547 4.660 0.001 0.000 0.303 790 W C 1.511 177.986 176.519 -0.074 0.000 1.208 790 W CA 0.852 58.152 57.345 -0.075 0.000 1.274 790 W CB -0.298 29.090 29.460 -0.120 0.000 1.138 790 W HN 0.100 nan 8.180 nan 0.000 0.515 791 I N 1.064 121.450 120.570 -0.306 0.000 2.361 791 I HA -0.327 3.843 4.170 0.000 0.000 0.251 791 I C 2.566 178.503 176.117 -0.299 0.000 1.133 791 I CA 1.585 62.678 61.300 -0.344 0.000 1.413 791 I CB -0.637 37.270 38.000 -0.155 0.000 1.073 791 I HN -0.060 nan 8.210 nan 0.000 0.424 792 K N 1.812 122.087 120.400 -0.208 0.000 2.057 792 K HA -0.168 4.152 4.320 0.000 0.000 0.206 792 K C 2.255 178.740 176.600 -0.191 0.000 1.050 792 K CA 1.365 57.560 56.287 -0.153 0.000 0.935 792 K CB 0.026 32.474 32.500 -0.086 0.000 0.715 792 K HN 0.351 nan 8.250 nan 0.000 0.439 793 R N 1.098 121.449 120.500 -0.248 0.000 2.290 793 R HA 0.056 4.396 4.340 0.000 0.000 0.197 793 R C 0.339 176.399 176.300 -0.400 0.000 0.913 793 R CA -0.333 55.622 56.100 -0.241 0.000 1.040 793 R CB -0.233 29.990 30.300 -0.128 0.000 0.992 793 R HN 0.053 nan 8.270 nan 0.000 0.500 794 R N 1.855 121.914 120.500 -0.736 0.000 2.694 794 R HA 0.276 4.616 4.340 0.000 0.000 0.268 794 R C -2.321 173.747 176.300 -0.386 0.000 1.061 794 R CA -1.413 54.153 56.100 -0.890 0.000 1.133 794 R CB -0.346 29.148 30.300 -1.343 0.000 1.020 794 R HN -0.117 nan 8.270 nan 0.000 0.475 795 P HA 0.004 nan 4.420 nan 0.000 0.270 795 P C -0.980 176.267 177.300 -0.089 0.000 1.223 795 P CA -0.087 62.951 63.100 -0.103 0.000 0.785 795 P CB 0.587 32.272 31.700 -0.025 0.000 0.923 796 Q N 1.383 121.143 119.800 -0.066 0.000 2.340 796 Q HA 0.424 4.764 4.340 0.000 0.000 0.259 796 Q C -0.102 175.877 176.000 -0.036 0.000 0.964 796 Q CA 0.010 55.780 55.803 -0.056 0.000 0.900 796 Q CB 1.437 30.140 28.738 -0.059 0.000 1.228 796 Q HN 0.569 nan 8.270 nan 0.000 0.449 797 T N -1.943 112.595 114.554 -0.028 0.000 2.841 797 T HA 0.370 4.721 4.350 0.000 0.000 0.296 797 T C 0.684 175.370 174.700 -0.024 0.000 1.166 797 T CA -0.893 61.195 62.100 -0.019 0.000 1.007 797 T CB 1.933 70.800 68.868 -0.002 0.000 1.253 797 T HN 0.457 nan 8.240 nan 0.000 0.511 798 K N -0.386 120.003 120.400 -0.018 0.000 2.155 798 K HA 0.213 4.533 4.320 0.000 0.000 0.203 798 K C 0.300 176.916 176.600 0.027 0.000 1.052 798 K CA 0.669 56.944 56.287 -0.020 0.000 0.948 798 K CB -0.084 32.418 32.500 0.004 0.000 0.728 798 K HN 0.567 nan 8.250 nan 0.000 0.448 799 L N 0.000 121.244 121.223 0.034 0.000 2.949 799 L HA 0.000 4.340 4.340 0.000 0.000 0.249 799 L CA 0.000 54.850 54.840 0.017 0.000 0.813 799 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 799 L HN 0.000 nan 8.230 nan 0.000 0.502