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 1zxe_1_D DATA FIRST_RESID 592 DATA SEQUENCE SLRYASDFEE IAVLGQXXXG QVVKARNALD SRYYAIKKIR HTEEKLSTIL DATA SEQUENCE SEVXLLASLN HQYVVRYYAA WLEXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXRRNF VXXXXXXXKK STLFIQXEYC DATA SEQUENCE ENRTLYDLIH SENLNQQRDE YWRLFRQILE ALSYIHSQGI IHRNLKPXNI DATA SEQUENCE FIDESRNVKI GDFGLAKNVH XXXXXXXXXX XXXXXXXXXX XXXXGTAXYV DATA SEQUENCE ATEVLDGTGH YNEKIDXYSL GIIFFEXIYP FSTGXERVNI LKKLRSVSIE DATA SEQUENCE FPPDFDDNKX KVEKKIIRLL IDHDPNKRPG ARTLLNSGWL PVK 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 592 S HA 0.000 nan 4.470 nan 0.000 0.327 592 S C 0.000 174.590 174.600 -0.016 0.000 1.055 592 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 592 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 593 L N 1.720 122.941 121.223 -0.004 0.000 2.635 593 L HA 0.542 4.882 4.340 -0.000 0.000 0.250 593 L C 2.136 178.954 176.870 -0.085 0.000 1.117 593 L CA -0.911 53.911 54.840 -0.029 0.000 0.834 593 L CB 0.338 42.414 42.059 0.029 0.000 1.544 593 L HN 0.793 nan 8.230 nan 0.000 0.511 594 R N -0.734 119.647 120.500 -0.198 0.000 2.073 594 R HA -0.219 4.121 4.340 -0.000 0.000 0.234 594 R C 2.150 178.398 176.300 -0.087 0.000 1.134 594 R CA 1.723 57.631 56.100 -0.321 0.000 0.952 594 R CB -0.349 29.439 30.300 -0.853 0.000 0.850 594 R HN 0.552 nan 8.270 nan 0.000 0.433 595 Y N 0.792 120.996 120.300 -0.160 0.000 2.070 595 Y HA -0.240 4.310 4.550 -0.000 0.000 0.280 595 Y C 2.208 178.161 175.900 0.088 0.000 1.148 595 Y CA 1.694 59.786 58.100 -0.014 0.000 1.125 595 Y CB -0.851 37.380 38.460 -0.383 0.000 0.975 595 Y HN 0.220 nan 8.280 nan 0.000 0.492 596 A N -0.620 122.199 122.820 -0.002 0.000 1.908 596 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 596 A C 2.466 179.997 177.584 -0.088 0.000 1.181 596 A CA 2.614 54.605 52.037 -0.077 0.000 0.627 596 A CB -1.292 17.711 19.000 0.004 0.000 0.818 596 A HN 0.596 nan 8.150 nan 0.000 0.445 597 S N -0.870 114.787 115.700 -0.072 0.000 2.414 597 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 597 S C 1.161 175.676 174.600 -0.141 0.000 1.022 597 S CA 1.243 59.384 58.200 -0.098 0.000 0.958 597 S CB -0.204 62.937 63.200 -0.100 0.000 0.797 597 S HN 0.460 nan 8.310 nan 0.000 0.493 598 D N -0.099 120.210 120.400 -0.152 0.000 2.392 598 D HA 0.374 5.014 4.640 -0.000 0.000 0.206 598 D C -0.642 175.360 176.300 -0.496 0.000 1.046 598 D CA 0.239 54.041 54.000 -0.330 0.000 0.865 598 D CB 0.238 40.777 40.800 -0.435 0.000 0.969 598 D HN 0.358 nan 8.370 nan 0.000 0.509 599 F N 0.524 120.337 119.950 -0.229 0.000 2.563 599 F HA 0.342 4.869 4.527 -0.000 0.000 0.316 599 F C 0.326 175.954 175.800 -0.287 0.000 1.076 599 F CA -1.068 56.792 58.000 -0.234 0.000 0.921 599 F CB 1.983 40.853 39.000 -0.216 0.000 1.209 599 F HN -0.413 nan 8.300 nan 0.000 0.462 600 E N 2.076 122.288 120.200 0.019 0.000 2.145 600 E HA 0.167 4.517 4.350 -0.000 0.000 0.262 600 E C -0.939 175.691 176.600 0.050 0.000 0.883 600 E CA -0.430 55.960 56.400 -0.018 0.000 0.748 600 E CB 0.997 30.681 29.700 -0.027 0.000 1.140 600 E HN 0.656 nan 8.360 nan 0.000 0.417 601 E N 3.782 124.000 120.200 0.030 0.000 2.384 601 E HA 0.071 4.421 4.350 -0.000 0.000 0.266 601 E C 0.568 177.227 176.600 0.099 0.000 1.012 601 E CA 0.199 56.668 56.400 0.115 0.000 0.901 601 E CB 0.906 30.693 29.700 0.145 0.000 0.967 601 E HN 0.622 nan 8.360 nan 0.000 0.435 602 I N 1.810 122.449 120.570 0.115 0.000 3.443 602 I HA 0.262 4.432 4.170 -0.000 0.000 0.277 602 I C 0.331 176.492 176.117 0.074 0.000 1.169 602 I CA 0.125 61.479 61.300 0.090 0.000 1.419 602 I CB 0.697 38.759 38.000 0.103 0.000 1.331 602 I HN 0.446 nan 8.210 nan 0.000 0.458 603 A N 0.050 122.919 122.820 0.081 0.000 2.599 603 A HA 0.578 4.898 4.320 -0.000 0.000 0.294 603 A C -1.225 176.411 177.584 0.087 0.000 1.055 603 A CA -0.420 51.662 52.037 0.074 0.000 0.683 603 A CB 0.926 19.962 19.000 0.060 0.000 1.278 603 A HN -0.179 nan 8.150 nan 0.000 0.412 604 V N 2.070 122.030 119.914 0.077 0.000 2.614 604 V HA 0.258 4.378 4.120 -0.000 0.000 0.291 604 V C 0.888 177.031 176.094 0.082 0.000 1.049 604 V CA 0.230 62.575 62.300 0.075 0.000 1.038 604 V CB 1.029 32.886 31.823 0.058 0.000 0.980 604 V HN 0.781 nan 8.190 nan 0.000 0.481 605 L N 3.109 124.386 121.223 0.091 0.000 2.642 605 L HA 0.543 4.883 4.340 -0.000 0.000 0.233 605 L C 0.958 177.878 176.870 0.084 0.000 1.077 605 L CA 0.672 55.575 54.840 0.106 0.000 0.879 605 L CB 0.459 42.605 42.059 0.145 0.000 1.151 605 L HN 0.821 nan 8.230 nan 0.000 0.495 606 G N -0.962 107.877 108.800 0.065 0.000 2.548 606 G HA2 0.555 4.515 3.960 -0.000 0.000 0.301 606 G HA3 0.555 4.515 3.960 -0.000 0.000 0.301 606 G C -2.042 172.878 174.900 0.032 0.000 1.349 606 G CA -0.152 44.978 45.100 0.050 0.000 0.792 606 G HN -0.123 nan 8.290 nan 0.000 0.481 612 Q N -1.810 117.938 119.800 -0.087 0.000 2.683 612 Q HA 0.800 5.140 4.340 -0.000 0.000 0.302 612 Q C -1.702 174.266 176.000 -0.054 0.000 1.042 612 Q CA -1.109 54.666 55.803 -0.047 0.000 0.773 612 Q CB 2.535 31.260 28.738 -0.022 0.000 1.508 612 Q HN 0.567 nan 8.270 nan 0.000 0.459 613 V N 1.716 121.626 119.914 -0.006 0.000 2.376 613 V HA 0.482 4.602 4.120 -0.000 0.000 0.287 613 V C -0.175 175.951 176.094 0.054 0.000 1.015 613 V CA -0.574 61.734 62.300 0.013 0.000 0.834 613 V CB 1.228 33.078 31.823 0.044 0.000 1.001 613 V HN 0.642 nan 8.190 nan 0.000 0.428 614 V N 2.190 122.144 119.914 0.066 0.000 3.096 614 V HA 0.709 4.829 4.120 -0.000 0.000 0.319 614 V C -0.358 175.824 176.094 0.146 0.000 1.103 614 V CA -1.099 61.268 62.300 0.112 0.000 1.016 614 V CB 1.971 33.878 31.823 0.139 0.000 1.090 614 V HN 0.791 nan 8.190 nan 0.000 0.449 615 K N 1.663 122.146 120.400 0.138 0.000 2.213 615 K HA 0.803 5.123 4.320 -0.000 0.000 0.270 615 K C -0.563 176.127 176.600 0.149 0.000 1.002 615 K CA -0.129 56.219 56.287 0.101 0.000 0.868 615 K CB 1.252 33.730 32.500 -0.037 0.000 1.093 615 K HN 1.274 nan 8.250 nan 0.000 0.454 616 A N 4.123 127.080 122.820 0.227 0.000 2.475 616 A HA 0.499 4.819 4.320 -0.000 0.000 0.301 616 A C -1.265 176.504 177.584 0.309 0.000 1.059 616 A CA -0.951 51.263 52.037 0.296 0.000 0.710 616 A CB 1.369 20.611 19.000 0.404 0.000 1.288 616 A HN 0.885 nan 8.150 nan 0.000 0.408 617 R N 1.663 122.250 120.500 0.146 0.000 2.368 617 R HA 0.291 4.631 4.340 -0.000 0.000 0.302 617 R C -0.777 175.482 176.300 -0.068 0.000 1.002 617 R CA -0.536 55.485 56.100 -0.132 0.000 0.929 617 R CB 0.718 30.783 30.300 -0.391 0.000 1.073 617 R HN 0.762 nan 8.270 nan 0.000 0.464 618 N N 3.296 121.906 118.700 -0.150 0.000 2.420 618 N HA 0.076 4.815 4.740 -0.000 0.000 0.249 618 N C 0.388 175.672 175.510 -0.377 0.000 1.033 618 N CA 0.178 52.934 53.050 -0.490 0.000 0.944 618 N CB 1.721 39.960 38.487 -0.414 0.000 1.113 618 N HN 0.756 nan 8.380 nan 0.000 0.502 619 A N 4.783 127.363 122.820 -0.399 0.000 1.978 619 A HA -0.142 4.177 4.320 -0.000 0.000 0.220 619 A C 2.100 179.544 177.584 -0.233 0.000 1.170 619 A CA 1.168 53.043 52.037 -0.269 0.000 0.636 619 A CB -0.336 18.521 19.000 -0.239 0.000 0.810 619 A HN 0.763 nan 8.150 nan 0.000 0.448 620 L N -0.275 120.784 121.223 -0.275 0.000 2.056 620 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 620 L C 1.909 178.685 176.870 -0.157 0.000 1.078 620 L CA 1.584 56.300 54.840 -0.207 0.000 0.749 620 L CB -0.452 41.469 42.059 -0.229 0.000 0.901 620 L HN 0.611 nan 8.230 nan 0.000 0.433 621 D N -2.660 117.649 120.400 -0.152 0.000 2.433 621 D HA -0.005 4.635 4.640 -0.000 0.000 0.211 621 D C 0.695 176.939 176.300 -0.094 0.000 1.114 621 D CA 0.562 54.506 54.000 -0.093 0.000 0.837 621 D CB 0.424 41.195 40.800 -0.048 0.000 0.984 621 D HN 0.093 nan 8.370 nan 0.000 0.505 622 S N -0.645 114.971 115.700 -0.140 0.000 3.586 622 S HA -0.202 4.268 4.470 -0.000 0.000 0.309 622 S C 0.202 174.670 174.600 -0.220 0.000 1.195 622 S CA 0.419 58.515 58.200 -0.174 0.000 0.895 622 S CB -1.789 61.342 63.200 -0.115 0.000 0.983 622 S HN 0.539 nan 8.310 nan 0.000 0.563 623 R N -0.648 119.733 120.500 -0.198 0.000 2.832 623 R HA 0.676 5.016 4.340 -0.000 0.000 0.271 623 R C -0.797 175.270 176.300 -0.388 0.000 0.996 623 R CA -0.744 55.205 56.100 -0.251 0.000 0.977 623 R CB 0.788 30.963 30.300 -0.208 0.000 1.168 623 R HN 0.195 nan 8.270 nan 0.000 0.482 624 Y N 0.472 120.617 120.300 -0.259 0.000 2.335 624 Y HA 0.358 4.908 4.550 -0.000 0.000 0.323 624 Y C -0.311 175.361 175.900 -0.380 0.000 1.224 624 Y CA 0.043 58.012 58.100 -0.219 0.000 1.241 624 Y CB 0.859 39.132 38.460 -0.311 0.000 1.235 624 Y HN 0.390 nan 8.280 nan 0.000 0.492 625 Y N -0.565 119.863 120.300 0.213 0.000 2.625 625 Y HA 0.666 5.216 4.550 -0.000 0.000 0.338 625 Y C -0.653 175.389 175.900 0.237 0.000 1.123 625 Y CA -1.720 56.540 58.100 0.266 0.000 1.046 625 Y CB 1.665 40.301 38.460 0.293 0.000 1.299 625 Y HN 0.577 nan 8.280 nan 0.000 0.464 626 A N 2.617 125.685 122.820 0.414 0.000 2.249 626 A HA 0.710 5.030 4.320 -0.000 0.000 0.314 626 A C -1.225 176.452 177.584 0.155 0.000 1.290 626 A CA -0.434 51.762 52.037 0.265 0.000 0.893 626 A CB -0.097 19.013 19.000 0.183 0.000 1.165 626 A HN 0.492 nan 8.150 nan 0.000 0.530 627 I N 2.923 123.552 120.570 0.099 0.000 2.354 627 I HA 0.274 4.444 4.170 -0.000 0.000 0.286 627 I C 0.310 176.373 176.117 -0.090 0.000 1.007 627 I CA -0.284 61.001 61.300 -0.025 0.000 1.167 627 I CB 1.235 39.207 38.000 -0.046 0.000 1.320 627 I HN 0.725 nan 8.210 nan 0.000 0.458 628 K N 7.180 127.496 120.400 -0.139 0.000 2.234 628 K HA 0.376 4.696 4.320 -0.000 0.000 0.282 628 K C -0.627 175.780 176.600 -0.322 0.000 1.039 628 K CA -0.457 55.735 56.287 -0.158 0.000 0.928 628 K CB 1.005 33.451 32.500 -0.090 0.000 1.039 628 K HN 0.486 nan 8.250 nan 0.000 0.470 629 K N 5.185 125.371 120.400 -0.357 0.000 2.323 629 K HA 0.426 4.746 4.320 -0.000 0.000 0.259 629 K C -0.686 175.686 176.600 -0.380 0.000 0.947 629 K CA -0.583 55.353 56.287 -0.584 0.000 0.819 629 K CB 1.591 33.715 32.500 -0.627 0.000 1.109 629 K HN 0.502 nan 8.250 nan 0.000 0.429 630 I N 3.011 123.351 120.570 -0.382 0.000 2.448 630 I HA 0.293 4.463 4.170 -0.000 0.000 0.281 630 I C -0.374 175.632 176.117 -0.184 0.000 1.027 630 I CA -0.636 60.539 61.300 -0.209 0.000 1.111 630 I CB 1.483 39.398 38.000 -0.142 0.000 1.236 630 I HN 0.406 nan 8.210 nan 0.000 0.452 631 R N 5.730 126.149 120.500 -0.136 0.000 2.294 631 R HA 0.558 4.898 4.340 -0.000 0.000 0.319 631 R C -0.952 175.347 176.300 -0.003 0.000 0.984 631 R CA -0.190 55.855 56.100 -0.093 0.000 0.861 631 R CB 0.781 31.012 30.300 -0.114 0.000 1.104 631 R HN 0.621 nan 8.270 nan 0.000 0.451 632 H N 0.318 119.352 119.070 -0.060 0.000 2.848 632 H HA 0.070 4.626 4.556 -0.000 0.000 0.264 632 H C -1.137 174.180 175.328 -0.018 0.000 1.474 632 H CA -0.093 55.933 56.048 -0.037 0.000 1.149 632 H CB 1.269 31.006 29.762 -0.041 0.000 1.843 632 H HN 0.689 nan 8.280 nan 0.000 0.583 633 T N -0.490 114.318 114.554 0.423 0.000 2.907 633 T HA 0.167 4.517 4.350 -0.000 0.000 0.298 633 T C 1.090 175.842 174.700 0.085 0.000 1.017 633 T CA -0.170 62.044 62.100 0.190 0.000 1.118 633 T CB 0.834 69.807 68.868 0.175 0.000 0.948 633 T HN 0.537 nan 8.240 nan 0.000 0.531 634 E N 1.109 121.350 120.200 0.068 0.000 2.118 634 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 634 E C 2.017 178.623 176.600 0.011 0.000 0.992 634 E CA 1.682 58.106 56.400 0.039 0.000 0.804 634 E CB -0.038 29.694 29.700 0.053 0.000 0.741 634 E HN 0.996 nan 8.360 nan 0.000 0.458 635 E N 1.359 121.566 120.200 0.011 0.000 2.204 635 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 635 E C 1.863 178.431 176.600 -0.053 0.000 0.989 635 E CA 1.285 57.679 56.400 -0.011 0.000 0.824 635 E CB 0.059 29.758 29.700 -0.001 0.000 0.756 635 E HN 0.000 nan 8.360 nan 0.000 0.477 636 K N 0.208 120.551 120.400 -0.094 0.000 2.067 636 K HA 0.138 4.458 4.320 -0.000 0.000 0.203 636 K C 2.052 178.554 176.600 -0.164 0.000 1.048 636 K CA 0.846 57.006 56.287 -0.211 0.000 0.954 636 K CB -0.031 32.147 32.500 -0.537 0.000 0.737 636 K HN 0.110 nan 8.250 nan 0.000 0.444 637 L N 0.982 122.143 121.223 -0.105 0.000 2.079 637 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 637 L C 2.283 179.123 176.870 -0.051 0.000 1.081 637 L CA 1.562 56.363 54.840 -0.066 0.000 0.752 637 L CB -0.664 41.377 42.059 -0.030 0.000 0.896 637 L HN 0.311 nan 8.230 nan 0.000 0.433 638 S N -2.027 113.650 115.700 -0.038 0.000 2.493 638 S HA -0.227 4.243 4.470 -0.000 0.000 0.243 638 S C 1.925 176.504 174.600 -0.034 0.000 0.991 638 S CA 1.628 59.812 58.200 -0.027 0.000 0.957 638 S CB -0.652 62.538 63.200 -0.017 0.000 0.756 638 S HN 0.423 nan 8.310 nan 0.000 0.521 639 T N 1.872 116.397 114.554 -0.049 0.000 2.915 639 T HA 0.098 4.448 4.350 -0.000 0.000 0.269 639 T C 1.435 176.111 174.700 -0.040 0.000 1.071 639 T CA 1.289 63.361 62.100 -0.048 0.000 1.132 639 T CB -0.591 68.239 68.868 -0.064 0.000 0.878 639 T HN 0.763 nan 8.240 nan 0.000 0.479 640 I N -2.417 118.127 120.570 -0.042 0.000 4.082 640 I HA 0.305 4.475 4.170 -0.000 0.000 0.337 640 I C 1.720 177.815 176.117 -0.036 0.000 1.352 640 I CA -0.036 61.242 61.300 -0.037 0.000 1.097 640 I CB -0.245 37.732 38.000 -0.037 0.000 1.048 640 I HN 0.083 nan 8.210 nan 0.000 0.393 641 L N 1.038 122.243 121.223 -0.030 0.000 2.043 641 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 641 L C 2.873 179.729 176.870 -0.025 0.000 1.075 641 L CA 1.958 56.785 54.840 -0.022 0.000 0.752 641 L CB -0.741 41.311 42.059 -0.011 0.000 0.891 641 L HN 0.457 nan 8.230 nan 0.000 0.432 642 S N -0.403 115.280 115.700 -0.028 0.000 2.368 642 S HA -0.221 4.249 4.470 -0.000 0.000 0.225 642 S C 1.876 176.447 174.600 -0.048 0.000 1.030 642 S CA 1.539 59.720 58.200 -0.031 0.000 0.999 642 S CB -0.094 63.089 63.200 -0.029 0.000 0.844 642 S HN 0.430 nan 8.310 nan 0.000 0.459 643 E N 0.034 120.201 120.200 -0.054 0.000 2.072 643 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 643 E C 0.804 177.332 176.600 -0.120 0.000 0.985 643 E CA 0.715 57.068 56.400 -0.078 0.000 0.801 643 E CB -0.011 29.652 29.700 -0.062 0.000 0.750 643 E HN 0.314 nan 8.360 nan 0.000 0.452 647 L N 0.752 121.805 121.223 -0.283 0.000 2.201 647 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 647 L C 2.479 179.187 176.870 -0.270 0.000 1.105 647 L CA 1.397 55.947 54.840 -0.482 0.000 0.775 647 L CB -0.419 41.088 42.059 -0.919 0.000 0.913 647 L HN 0.350 nan 8.230 nan 0.000 0.440 648 A N -0.208 122.543 122.820 -0.115 0.000 2.168 648 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 648 A C 2.391 179.980 177.584 0.009 0.000 1.152 648 A CA 1.320 53.362 52.037 0.008 0.000 0.716 648 A CB -0.387 18.648 19.000 0.059 0.000 0.794 648 A HN 0.495 nan 8.150 nan 0.000 0.465 649 S N -0.564 115.124 115.700 -0.020 0.000 2.527 649 S HA 0.238 4.708 4.470 -0.000 0.000 0.222 649 S C 0.590 175.219 174.600 0.048 0.000 0.985 649 S CA -0.291 57.915 58.200 0.010 0.000 0.921 649 S CB -0.548 62.644 63.200 -0.013 0.000 0.772 649 S HN 0.387 nan 8.310 nan 0.000 0.529 650 L N 2.395 123.645 121.223 0.046 0.000 2.397 650 L HA 0.463 4.803 4.340 -0.000 0.000 0.271 650 L C 0.030 177.013 176.870 0.188 0.000 1.148 650 L CA -0.388 54.570 54.840 0.197 0.000 0.825 650 L CB 0.171 42.346 42.059 0.194 0.000 1.117 650 L HN 0.212 nan 8.230 nan 0.000 0.456 651 N N 1.317 120.167 118.700 0.250 0.000 2.664 651 N HA 0.260 5.000 4.740 -0.000 0.000 0.268 651 N C -1.445 174.002 175.510 -0.105 0.000 1.222 651 N CA -0.495 52.596 53.050 0.069 0.000 0.805 651 N CB 0.613 39.139 38.487 0.065 0.000 1.399 651 N HN 0.647 nan 8.380 nan 0.000 0.547 652 H N 0.551 119.445 119.070 -0.295 0.000 2.806 652 H HA 0.270 4.826 4.556 -0.000 0.000 0.367 652 H C 0.785 175.933 175.328 -0.301 0.000 1.136 652 H CA -0.497 55.251 56.048 -0.499 0.000 1.178 652 H CB 1.891 31.193 29.762 -0.766 0.000 1.718 652 H HN 0.422 nan 8.280 nan 0.000 0.540 653 Q N 2.824 122.139 119.800 -0.808 0.000 2.197 653 Q HA -0.182 4.158 4.340 -0.000 0.000 0.207 653 Q C -0.162 175.611 176.000 -0.379 0.000 0.984 653 Q CA 1.816 57.231 55.803 -0.646 0.000 0.869 653 Q CB 0.072 28.228 28.738 -0.971 0.000 0.906 653 Q HN 0.792 nan 8.270 nan 0.000 0.426 654 Y N -0.601 119.769 120.300 0.117 0.000 2.708 654 Y HA 0.384 4.934 4.550 -0.000 0.000 0.287 654 Y C -0.719 175.318 175.900 0.228 0.000 1.145 654 Y CA -1.090 57.130 58.100 0.201 0.000 1.249 654 Y CB 1.079 39.663 38.460 0.206 0.000 1.152 654 Y HN -0.164 nan 8.280 nan 0.000 0.532 655 V N 0.567 120.673 119.914 0.318 0.000 2.686 655 V HA 0.224 4.344 4.120 -0.000 0.000 0.306 655 V C -0.096 176.163 176.094 0.276 0.000 1.065 655 V CA -1.380 61.117 62.300 0.328 0.000 0.894 655 V CB 2.240 34.278 31.823 0.358 0.000 1.004 655 V HN -0.109 nan 8.190 nan 0.000 0.424 656 V N 5.270 125.378 119.914 0.323 0.000 2.540 656 V HA 0.108 4.228 4.120 -0.000 0.000 0.297 656 V C 0.943 177.162 176.094 0.209 0.000 1.024 656 V CA 0.080 62.510 62.300 0.216 0.000 1.105 656 V CB 0.041 31.985 31.823 0.202 0.000 0.938 656 V HN 0.744 nan 8.190 nan 0.000 0.482 657 R N 3.605 124.106 120.500 0.002 0.000 2.438 657 R HA 0.258 4.598 4.340 -0.000 0.000 0.287 657 R C -1.276 174.847 176.300 -0.295 0.000 1.077 657 R CA -0.297 55.685 56.100 -0.197 0.000 1.034 657 R CB 0.539 30.479 30.300 -0.601 0.000 0.993 657 R HN 0.564 nan 8.270 nan 0.000 0.459 658 Y N 2.656 122.780 120.300 -0.292 0.000 2.417 658 Y HA 0.140 4.690 4.550 -0.000 0.000 0.336 658 Y C 0.388 176.200 175.900 -0.145 0.000 0.961 658 Y CA -0.538 57.474 58.100 -0.146 0.000 1.215 658 Y CB 0.512 38.901 38.460 -0.118 0.000 1.120 658 Y HN 0.580 nan 8.280 nan 0.000 0.499 659 Y N 1.649 122.041 120.300 0.152 0.000 2.153 659 Y HA 0.299 4.849 4.550 -0.000 0.000 0.289 659 Y C 1.274 177.259 175.900 0.143 0.000 1.119 659 Y CA 0.798 58.985 58.100 0.144 0.000 1.116 659 Y CB 0.242 38.777 38.460 0.126 0.000 1.004 659 Y HN 0.496 nan 8.280 nan 0.000 0.501 660 A N -0.762 122.258 122.820 0.334 0.000 2.594 660 A HA 0.859 5.179 4.320 -0.000 0.000 0.291 660 A C -1.617 176.134 177.584 0.279 0.000 1.105 660 A CA -0.205 52.020 52.037 0.313 0.000 0.694 660 A CB 1.011 20.235 19.000 0.374 0.000 1.291 660 A HN 0.218 nan 8.150 nan 0.000 0.410 661 A N -0.077 122.911 122.820 0.281 0.000 2.488 661 A HA 0.855 5.175 4.320 -0.000 0.000 0.298 661 A C -1.184 176.577 177.584 0.295 0.000 1.044 661 A CA -0.198 51.911 52.037 0.120 0.000 0.693 661 A CB 0.645 19.677 19.000 0.054 0.000 1.272 661 A HN 2.080 nan 8.150 nan 0.000 0.402 662 W N 0.763 122.125 121.300 0.103 0.000 3.062 662 W HA 0.761 5.421 4.660 -0.000 0.000 0.336 662 W C -2.218 174.387 176.519 0.143 0.000 1.224 662 W CA -1.168 56.230 57.345 0.088 0.000 1.159 662 W CB 1.050 30.539 29.460 0.048 0.000 1.454 662 W HN 0.559 nan 8.180 nan 0.000 0.569 663 L N 2.518 123.926 121.223 0.309 0.000 2.305 663 L HA 0.500 4.840 4.340 -0.000 0.000 0.284 663 L C -0.198 176.848 176.870 0.293 0.000 1.013 663 L CA -0.667 54.298 54.840 0.208 0.000 0.819 663 L CB 1.210 43.338 42.059 0.116 0.000 1.227 663 L HN 0.690 nan 8.230 nan 0.000 0.417 769 R N 1.421 122.018 120.500 0.162 0.000 2.738 769 R HA 0.140 4.480 4.340 -0.000 0.000 0.268 769 R C -0.094 176.299 176.300 0.154 0.000 1.062 769 R CA -0.091 56.093 56.100 0.141 0.000 1.158 769 R CB 0.344 30.710 30.300 0.109 0.000 1.046 769 R HN 0.453 nan 8.270 nan 0.000 0.493 770 N N 3.714 122.490 118.700 0.127 0.000 1.994 770 N HA -0.218 4.522 4.740 -0.000 0.000 0.282 770 N C 0.524 176.124 175.510 0.151 0.000 1.372 770 N CA 0.404 53.531 53.050 0.130 0.000 0.983 770 N CB -0.342 38.194 38.487 0.082 0.000 1.390 770 N HN 0.502 nan 8.380 nan 0.000 0.481 771 F N 4.830 124.803 119.950 0.039 0.000 2.095 771 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 771 F C 1.553 177.370 175.800 0.027 0.000 1.104 771 F CA 1.292 59.313 58.000 0.035 0.000 1.232 771 F CB -0.132 38.891 39.000 0.038 0.000 0.987 771 F HN 0.290 nan 8.300 nan 0.000 0.475 781 K N 1.369 121.804 120.400 0.060 0.000 2.172 781 K HA 0.476 4.796 4.320 -0.000 0.000 0.276 781 K C -0.538 176.106 176.600 0.073 0.000 1.013 781 K CA -0.389 55.930 56.287 0.054 0.000 0.913 781 K CB 1.738 34.246 32.500 0.013 0.000 1.055 781 K HN 0.528 nan 8.250 nan 0.000 0.461 782 S N 0.468 116.210 115.700 0.070 0.000 2.599 782 S HA 0.496 4.966 4.470 -0.000 0.000 0.294 782 S C -0.694 173.920 174.600 0.024 0.000 1.094 782 S CA -0.674 57.570 58.200 0.074 0.000 0.931 782 S CB 1.859 65.109 63.200 0.083 0.000 1.093 782 S HN 0.448 nan 8.310 nan 0.000 0.488 783 T N 2.376 116.943 114.554 0.020 0.000 2.786 783 T HA 0.434 4.784 4.350 -0.000 0.000 0.283 783 T C -0.872 173.699 174.700 -0.216 0.000 0.992 783 T CA -0.395 61.612 62.100 -0.156 0.000 0.954 783 T CB 0.853 69.556 68.868 -0.275 0.000 0.934 783 T HN 0.343 nan 8.240 nan 0.000 0.440 784 L N 4.701 125.737 121.223 -0.312 0.000 2.281 784 L HA 0.584 4.924 4.340 -0.000 0.000 0.285 784 L C -1.325 175.182 176.870 -0.604 0.000 1.074 784 L CA -0.265 54.398 54.840 -0.295 0.000 0.817 784 L CB -0.341 41.605 42.059 -0.189 0.000 1.168 784 L HN 0.467 nan 8.230 nan 0.000 0.434 785 F N 5.752 125.287 119.950 -0.691 0.000 2.422 785 F HA 0.588 5.115 4.527 -0.000 0.000 0.333 785 F C 0.161 175.452 175.800 -0.849 0.000 1.095 785 F CA -0.459 56.944 58.000 -0.994 0.000 1.038 785 F CB 1.259 39.146 39.000 -1.856 0.000 1.156 785 F HN 0.227 nan 8.300 nan 0.000 0.483 786 I N 2.674 122.976 120.570 -0.447 0.000 2.468 786 I HA 0.261 4.431 4.170 -0.000 0.000 0.285 786 I C -0.474 175.534 176.117 -0.182 0.000 1.039 786 I CA -0.640 60.519 61.300 -0.235 0.000 1.074 786 I CB 1.858 39.807 38.000 -0.084 0.000 1.228 786 I HN 0.609 nan 8.210 nan 0.000 0.436 790 Y N 3.529 123.842 120.300 0.022 0.000 2.304 790 Y HA 0.530 5.080 4.550 -0.000 0.000 0.328 790 Y C -0.964 174.860 175.900 -0.127 0.000 1.123 790 Y CA -0.234 57.833 58.100 -0.054 0.000 1.218 790 Y CB 0.899 39.355 38.460 -0.006 0.000 1.207 790 Y HN 0.566 nan 8.280 nan 0.000 0.495 791 C N 6.829 125.445 119.300 -1.140 0.000 2.441 791 C HA 0.342 4.802 4.460 -0.000 0.000 0.318 791 C C -0.506 173.862 174.990 -1.037 0.000 1.222 791 C CA -1.174 57.269 59.018 -0.959 0.000 1.474 791 C CB 0.932 28.106 27.740 -0.943 0.000 2.125 791 C HN 0.770 nan 8.230 nan 0.000 0.479 792 E N 1.662 121.508 120.200 -0.589 0.000 2.458 792 E HA -0.071 4.279 4.350 -0.000 0.000 0.264 792 E C 0.221 176.793 176.600 -0.046 0.000 1.097 792 E CA 0.235 56.494 56.400 -0.234 0.000 0.973 792 E CB 0.385 30.056 29.700 -0.049 0.000 0.963 792 E HN 0.576 nan 8.360 nan 0.000 0.451 793 N N 2.312 121.046 118.700 0.056 0.000 3.254 793 N HA -0.051 4.689 4.740 -0.000 0.000 0.308 793 N C -0.894 174.691 175.510 0.125 0.000 1.281 793 N CA 0.171 53.306 53.050 0.141 0.000 1.212 793 N CB -0.140 38.417 38.487 0.116 0.000 1.478 793 N HN 0.120 nan 8.380 nan 0.000 0.548 794 R N 1.010 121.604 120.500 0.157 0.000 2.435 794 R HA 0.310 4.650 4.340 -0.000 0.000 0.308 794 R C -0.583 175.785 176.300 0.113 0.000 0.975 794 R CA -0.228 55.941 56.100 0.115 0.000 0.867 794 R CB 1.034 31.391 30.300 0.094 0.000 1.171 794 R HN 0.457 nan 8.270 nan 0.000 0.470 795 T N -0.887 113.691 114.554 0.041 0.000 2.858 795 T HA 0.238 4.588 4.350 -0.000 0.000 0.285 795 T C 1.006 175.718 174.700 0.020 0.000 1.052 795 T CA -0.848 61.218 62.100 -0.056 0.000 1.009 795 T CB 1.017 69.752 68.868 -0.222 0.000 1.241 795 T HN 0.299 nan 8.240 nan 0.000 0.542 796 L N -0.007 121.208 121.223 -0.014 0.000 2.131 796 L HA 0.062 4.402 4.340 -0.000 0.000 0.210 796 L C 2.248 179.175 176.870 0.094 0.000 1.092 796 L CA 1.641 56.496 54.840 0.025 0.000 0.759 796 L CB -1.198 40.855 42.059 -0.010 0.000 0.903 796 L HN 0.811 nan 8.230 nan 0.000 0.435 797 Y N 0.442 120.738 120.300 -0.007 0.000 2.165 797 Y HA -0.276 4.274 4.550 -0.000 0.000 0.286 797 Y C 2.202 178.199 175.900 0.162 0.000 1.155 797 Y CA 2.117 60.278 58.100 0.102 0.000 1.164 797 Y CB -0.299 38.193 38.460 0.054 0.000 0.978 797 Y HN 0.353 nan 8.280 nan 0.000 0.513 798 D N 0.114 120.724 120.400 0.351 0.000 2.144 798 D HA -0.174 4.466 4.640 -0.000 0.000 0.200 798 D C 2.277 178.644 176.300 0.111 0.000 0.978 798 D CA 1.482 55.627 54.000 0.242 0.000 0.833 798 D CB -0.336 40.565 40.800 0.168 0.000 0.961 798 D HN 0.420 nan 8.370 nan 0.000 0.470 799 L N 0.526 121.789 121.223 0.067 0.000 2.141 799 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 799 L C 2.548 179.390 176.870 -0.047 0.000 1.094 799 L CA 0.578 55.428 54.840 0.017 0.000 0.763 799 L CB -0.261 41.810 42.059 0.020 0.000 0.908 799 L HN -0.001 nan 8.230 nan 0.000 0.437 800 I N -0.646 119.863 120.570 -0.103 0.000 2.163 800 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 800 I C 2.247 178.123 176.117 -0.401 0.000 1.081 800 I CA 1.514 62.642 61.300 -0.287 0.000 1.353 800 I CB -0.315 37.443 38.000 -0.404 0.000 1.054 800 I HN 0.280 nan 8.210 nan 0.000 0.407 801 H N -0.845 118.115 119.070 -0.183 0.000 2.544 801 H HA 0.104 4.660 4.556 -0.000 0.000 0.269 801 H C 2.025 177.320 175.328 -0.056 0.000 0.970 801 H CA 0.791 56.755 56.048 -0.140 0.000 1.219 801 H CB 0.314 29.946 29.762 -0.217 0.000 1.421 801 H HN 0.145 nan 8.280 nan 0.000 0.555 802 S N -0.560 115.172 115.700 0.053 0.000 2.613 802 S HA 0.062 4.532 4.470 -0.000 0.000 0.235 802 S C 1.068 175.675 174.600 0.012 0.000 1.073 802 S CA -0.072 58.156 58.200 0.047 0.000 0.899 802 S CB 0.644 63.887 63.200 0.072 0.000 0.818 802 S HN 0.368 nan 8.310 nan 0.000 0.484 803 E N 2.155 122.353 120.200 -0.003 0.000 2.496 803 E HA 0.245 4.595 4.350 -0.000 0.000 0.200 803 E C -0.790 175.789 176.600 -0.035 0.000 1.016 803 E CA -0.334 56.059 56.400 -0.011 0.000 0.962 803 E CB -0.003 29.699 29.700 0.004 0.000 1.071 803 E HN 0.271 nan 8.360 nan 0.000 0.457 804 N N 1.667 120.330 118.700 -0.063 0.000 2.686 804 N HA -0.222 4.518 4.740 -0.000 0.000 0.261 804 N C 0.802 176.267 175.510 -0.076 0.000 1.001 804 N CA 0.214 53.211 53.050 -0.089 0.000 0.764 804 N CB -0.671 37.770 38.487 -0.077 0.000 0.898 804 N HN 0.262 nan 8.380 nan 0.000 0.544 805 L N 2.029 123.208 121.223 -0.073 0.000 2.079 805 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 805 L C 2.136 179.016 176.870 0.016 0.000 1.081 805 L CA 2.519 57.346 54.840 -0.022 0.000 0.752 805 L CB -0.578 41.469 42.059 -0.019 0.000 0.896 805 L HN 0.546 nan 8.230 nan 0.000 0.433 806 N N -1.030 117.619 118.700 -0.085 0.000 2.334 806 N HA -0.270 4.470 4.740 -0.000 0.000 0.187 806 N C 1.515 177.017 175.510 -0.014 0.000 1.016 806 N CA 1.806 54.800 53.050 -0.094 0.000 0.879 806 N CB -0.622 37.694 38.487 -0.285 0.000 0.965 806 N HN 0.629 nan 8.380 nan 0.000 0.438 807 Q N -0.869 118.897 119.800 -0.058 0.000 2.425 807 Q HA 0.109 4.449 4.340 -0.000 0.000 0.204 807 Q C -0.048 175.907 176.000 -0.076 0.000 0.933 807 Q CA 0.301 56.061 55.803 -0.071 0.000 0.939 807 Q CB 0.219 28.908 28.738 -0.082 0.000 1.044 807 Q HN 0.601 nan 8.270 nan 0.000 0.513 808 Q N 0.305 120.061 119.800 -0.072 0.000 2.626 808 Q HA 0.248 4.588 4.340 -0.000 0.000 0.239 808 Q C 0.207 176.013 176.000 -0.324 0.000 1.101 808 Q CA -0.212 55.518 55.803 -0.122 0.000 0.918 808 Q CB 0.825 29.529 28.738 -0.058 0.000 1.151 808 Q HN 0.146 nan 8.270 nan 0.000 0.531 809 R N 0.739 120.938 120.500 -0.501 0.000 2.148 809 R HA -0.145 4.195 4.340 -0.000 0.000 0.227 809 R C 1.275 177.257 176.300 -0.530 0.000 1.103 809 R CA 1.537 56.972 56.100 -1.107 0.000 0.983 809 R CB 0.077 30.056 30.300 -0.535 0.000 0.874 809 R HN 0.598 nan 8.270 nan 0.000 0.451 810 D N 0.684 120.969 120.400 -0.193 0.000 2.144 810 D HA -0.186 4.454 4.640 -0.000 0.000 0.200 810 D C 1.603 177.916 176.300 0.022 0.000 0.978 810 D CA 0.997 54.987 54.000 -0.017 0.000 0.833 810 D CB -0.220 40.568 40.800 -0.021 0.000 0.961 810 D HN 0.102 nan 8.370 nan 0.000 0.470 811 E N 0.241 120.417 120.200 -0.041 0.000 2.072 811 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 811 E C 2.051 178.722 176.600 0.119 0.000 0.982 811 E CA 0.909 57.327 56.400 0.031 0.000 0.803 811 E CB -0.529 29.180 29.700 0.015 0.000 0.755 811 E HN 0.548 nan 8.360 nan 0.000 0.453 812 Y N -2.417 117.925 120.300 0.070 0.000 2.439 812 Y HA 0.040 4.590 4.550 -0.000 0.000 0.292 812 Y C 1.580 177.582 175.900 0.171 0.000 1.130 812 Y CA 0.183 58.321 58.100 0.062 0.000 1.254 812 Y CB -1.214 37.205 38.460 -0.068 0.000 1.000 812 Y HN 0.068 nan 8.280 nan 0.000 0.554 813 W N 1.255 122.772 121.300 0.362 0.000 2.476 813 W HA 0.085 4.745 4.660 -0.000 0.000 0.281 813 W C 2.766 179.424 176.519 0.232 0.000 1.230 813 W CA 0.864 58.420 57.345 0.353 0.000 1.287 813 W CB 0.005 29.575 29.460 0.183 0.000 1.108 813 W HN -0.053 nan 8.180 nan 0.000 0.567 814 R N 0.610 121.330 120.500 0.367 0.000 2.066 814 R HA -0.132 4.207 4.340 -0.000 0.000 0.232 814 R C 1.915 178.293 176.300 0.130 0.000 1.131 814 R CA 1.408 57.630 56.100 0.202 0.000 0.955 814 R CB -0.619 29.756 30.300 0.124 0.000 0.851 814 R HN 0.218 nan 8.270 nan 0.000 0.432 815 L N -0.129 121.179 121.223 0.141 0.000 2.056 815 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 815 L C 2.376 179.279 176.870 0.055 0.000 1.078 815 L CA 1.020 55.895 54.840 0.058 0.000 0.749 815 L CB -0.568 41.547 42.059 0.092 0.000 0.901 815 L HN 0.194 nan 8.230 nan 0.000 0.433 816 F N 1.468 121.411 119.950 -0.013 0.000 2.091 816 F HA -0.306 4.221 4.527 -0.000 0.000 0.299 816 F C 2.825 178.570 175.800 -0.092 0.000 1.103 816 F CA 2.019 59.923 58.000 -0.159 0.000 1.228 816 F CB -0.260 38.511 39.000 -0.382 0.000 0.984 816 F HN -0.078 nan 8.300 nan 0.000 0.477 817 R N 0.477 121.013 120.500 0.059 0.000 2.080 817 R HA -0.201 4.139 4.340 -0.000 0.000 0.236 817 R C 2.214 178.435 176.300 -0.131 0.000 1.137 817 R CA 2.241 58.327 56.100 -0.024 0.000 0.943 817 R CB -0.859 29.508 30.300 0.112 0.000 0.846 817 R HN 0.459 nan 8.270 nan 0.000 0.431 818 Q N -0.066 119.613 119.800 -0.201 0.000 2.112 818 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 818 Q C 2.246 178.063 176.000 -0.305 0.000 0.987 818 Q CA 2.068 57.586 55.803 -0.474 0.000 0.858 818 Q CB -0.225 27.970 28.738 -0.904 0.000 0.905 818 Q HN 0.472 nan 8.270 nan 0.000 0.420 819 I N 0.383 120.790 120.570 -0.272 0.000 2.252 819 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 819 I C 2.139 178.100 176.117 -0.260 0.000 1.102 819 I CA 0.976 62.133 61.300 -0.238 0.000 1.385 819 I CB -0.219 37.627 38.000 -0.257 0.000 1.064 819 I HN 0.187 nan 8.210 nan 0.000 0.414 820 L N 0.295 121.299 121.223 -0.364 0.000 2.083 820 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 820 L C 2.440 179.220 176.870 -0.150 0.000 1.083 820 L CA 1.447 56.095 54.840 -0.321 0.000 0.752 820 L CB -0.489 41.332 42.059 -0.397 0.000 0.899 820 L HN 0.245 nan 8.230 nan 0.000 0.433 821 E N -0.162 120.009 120.200 -0.047 0.000 2.106 821 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 821 E C 2.302 178.887 176.600 -0.024 0.000 0.984 821 E CA 0.996 57.436 56.400 0.067 0.000 0.806 821 E CB -0.103 29.756 29.700 0.264 0.000 0.750 821 E HN 0.494 nan 8.360 nan 0.000 0.458 822 A N 0.982 123.794 122.820 -0.015 0.000 1.873 822 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 822 A C 2.150 179.640 177.584 -0.156 0.000 1.186 822 A CA 1.024 52.972 52.037 -0.149 0.000 0.616 822 A CB -0.613 18.419 19.000 0.054 0.000 0.823 822 A HN 0.140 nan 8.150 nan 0.000 0.442 823 L N -0.655 120.443 121.223 -0.208 0.000 2.083 823 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 823 L C 2.882 179.526 176.870 -0.376 0.000 1.083 823 L CA 1.378 55.972 54.840 -0.411 0.000 0.752 823 L CB -0.452 41.323 42.059 -0.474 0.000 0.899 823 L HN 0.498 nan 8.230 nan 0.000 0.433 824 S N -0.794 114.807 115.700 -0.166 0.000 2.383 824 S HA -0.266 4.204 4.470 -0.000 0.000 0.229 824 S C 2.023 176.633 174.600 0.016 0.000 1.030 824 S CA 1.375 59.551 58.200 -0.040 0.000 1.002 824 S CB -0.283 62.916 63.200 -0.002 0.000 0.829 824 S HN 0.492 nan 8.310 nan 0.000 0.467 825 Y N 1.514 121.720 120.300 -0.157 0.000 2.153 825 Y HA 0.063 4.613 4.550 -0.000 0.000 0.289 825 Y C 1.955 177.821 175.900 -0.057 0.000 1.127 825 Y CA 1.609 59.631 58.100 -0.130 0.000 1.131 825 Y CB -0.474 37.789 38.460 -0.327 0.000 0.995 825 Y HN 0.255 nan 8.280 nan 0.000 0.505 826 I N -0.172 120.418 120.570 0.032 0.000 2.163 826 I HA -0.416 3.754 4.170 -0.000 0.000 0.243 826 I C 2.252 178.418 176.117 0.083 0.000 1.085 826 I CA 2.101 63.436 61.300 0.057 0.000 1.347 826 I CB -0.639 37.468 38.000 0.179 0.000 1.044 826 I HN 0.378 nan 8.210 nan 0.000 0.408 827 H N -0.215 118.854 119.070 -0.002 0.000 2.423 827 H HA -0.105 4.451 4.556 -0.000 0.000 0.297 827 H C 2.435 177.734 175.328 -0.047 0.000 1.075 827 H CA 1.129 57.172 56.048 -0.008 0.000 1.342 827 H CB 0.061 29.828 29.762 0.008 0.000 1.395 827 H HN 0.389 nan 8.280 nan 0.000 0.530 828 S N 0.559 116.282 115.700 0.039 0.000 2.547 828 S HA -0.096 4.373 4.470 -0.000 0.000 0.235 828 S C 1.566 176.118 174.600 -0.081 0.000 0.980 828 S CA 0.618 58.801 58.200 -0.028 0.000 0.941 828 S CB 0.123 63.291 63.200 -0.053 0.000 0.763 828 S HN 0.333 nan 8.310 nan 0.000 0.532 829 Q N 0.434 120.167 119.800 -0.112 0.000 2.319 829 Q HA 0.308 4.648 4.340 -0.000 0.000 0.202 829 Q C 1.416 177.378 176.000 -0.063 0.000 0.896 829 Q CA 0.576 56.304 55.803 -0.125 0.000 0.942 829 Q CB 0.133 28.750 28.738 -0.201 0.000 1.083 829 Q HN 0.753 nan 8.270 nan 0.000 0.510 830 G N 1.242 110.026 108.800 -0.026 0.000 2.159 830 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.256 830 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.256 830 G C 0.246 175.147 174.900 0.001 0.000 0.977 830 G CA 0.096 45.185 45.100 -0.019 0.000 0.652 830 G HN 0.349 nan 8.290 nan 0.000 0.531 831 I N 0.817 121.409 120.570 0.037 0.000 2.440 831 I HA 0.521 4.691 4.170 -0.000 0.000 0.294 831 I C 0.593 176.828 176.117 0.197 0.000 0.995 831 I CA -0.743 60.606 61.300 0.082 0.000 1.306 831 I CB 1.294 39.327 38.000 0.055 0.000 1.407 831 I HN -0.037 nan 8.210 nan 0.000 0.501 832 I N 4.719 125.406 120.570 0.196 0.000 2.436 832 I HA 0.177 4.347 4.170 -0.000 0.000 0.289 832 I C 1.054 177.348 176.117 0.294 0.000 1.010 832 I CA -0.577 60.865 61.300 0.238 0.000 1.098 832 I CB 1.789 39.898 38.000 0.182 0.000 1.266 832 I HN 0.662 nan 8.210 nan 0.000 0.434 833 H N 6.908 126.099 119.070 0.201 0.000 2.299 833 H HA -0.033 4.523 4.556 -0.000 0.000 0.302 833 H C 1.057 176.400 175.328 0.025 0.000 1.078 833 H CA 2.154 58.224 56.048 0.036 0.000 1.323 833 H CB 0.454 30.072 29.762 -0.240 0.000 1.381 833 H HN 0.633 nan 8.280 nan 0.000 0.498 834 R N -1.116 119.509 120.500 0.208 0.000 3.862 834 R HA -0.202 4.138 4.340 -0.000 0.000 0.470 834 R C 0.535 176.904 176.300 0.115 0.000 0.879 834 R CA 1.311 57.457 56.100 0.076 0.000 1.508 834 R CB -1.830 28.492 30.300 0.036 0.000 2.170 834 R HN 0.464 nan 8.270 nan 0.000 0.496 835 N N 0.483 119.382 118.700 0.331 0.000 2.536 835 N HA 0.122 4.862 4.740 -0.000 0.000 0.286 835 N C -0.964 174.608 175.510 0.104 0.000 1.577 835 N CA -0.317 52.857 53.050 0.206 0.000 0.883 835 N CB 0.471 39.056 38.487 0.163 0.000 1.390 835 N HN -0.091 nan 8.380 nan 0.000 0.491 836 L N 2.100 123.238 121.223 -0.140 0.000 2.410 836 L HA 0.271 4.611 4.340 -0.000 0.000 0.273 836 L C -0.507 176.142 176.870 -0.369 0.000 1.144 836 L CA 0.983 55.560 54.840 -0.438 0.000 0.863 836 L CB 0.254 42.054 42.059 -0.432 0.000 1.140 836 L HN 0.104 nan 8.230 nan 0.000 0.463 837 K N 4.560 124.696 120.400 -0.439 0.000 2.556 837 K HA 0.504 4.824 4.320 -0.000 0.000 0.274 837 K C -2.612 173.727 176.600 -0.434 0.000 0.966 837 K CA -1.769 54.119 56.287 -0.666 0.000 0.865 837 K CB 1.652 33.861 32.500 -0.485 0.000 1.444 837 K HN 0.223 nan 8.250 nan 0.000 0.433 841 I N 2.173 122.501 120.570 -0.404 0.000 2.287 841 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 841 I C -0.416 175.535 176.117 -0.277 0.000 1.069 841 I CA -0.441 60.719 61.300 -0.232 0.000 1.237 841 I CB -0.171 37.737 38.000 -0.153 0.000 1.418 841 I HN -0.188 nan 8.210 nan 0.000 0.481 842 F N 6.107 126.062 119.950 0.009 0.000 2.389 842 F HA 0.373 4.900 4.527 -0.000 0.000 0.337 842 F C 0.501 176.311 175.800 0.016 0.000 1.112 842 F CA -0.434 57.571 58.000 0.008 0.000 1.192 842 F CB 0.666 39.661 39.000 -0.007 0.000 1.185 842 F HN 0.183 nan 8.300 nan 0.000 0.552 843 I N 2.574 123.255 120.570 0.186 0.000 2.406 843 I HA 0.206 4.376 4.170 -0.000 0.000 0.290 843 I C -0.417 175.770 176.117 0.116 0.000 0.999 843 I CA -0.890 60.480 61.300 0.118 0.000 1.124 843 I CB 1.142 39.188 38.000 0.077 0.000 1.289 843 I HN 0.557 nan 8.210 nan 0.000 0.441 844 D N 4.431 124.889 120.400 0.096 0.000 2.529 844 D HA 0.184 4.824 4.640 -0.000 0.000 0.273 844 D C 0.716 177.050 176.300 0.056 0.000 1.197 844 D CA -0.463 53.578 54.000 0.069 0.000 1.070 844 D CB 0.751 41.591 40.800 0.067 0.000 1.134 844 D HN 0.463 nan 8.370 nan 0.000 0.590 845 E N -0.701 119.525 120.200 0.044 0.000 2.187 845 E HA -0.154 4.196 4.350 -0.000 0.000 0.199 845 E C 1.033 177.658 176.600 0.041 0.000 1.004 845 E CA 1.534 57.958 56.400 0.039 0.000 0.813 845 E CB -0.111 29.609 29.700 0.034 0.000 0.736 845 E HN 0.296 nan 8.360 nan 0.000 0.468 846 S N -0.112 115.617 115.700 0.048 0.000 2.614 846 S HA 0.135 4.605 4.470 -0.000 0.000 0.230 846 S C 0.115 174.746 174.600 0.052 0.000 0.952 846 S CA -0.275 57.955 58.200 0.049 0.000 0.949 846 S CB 0.363 63.596 63.200 0.054 0.000 0.786 846 S HN 0.158 nan 8.310 nan 0.000 0.478 847 R N 1.317 121.848 120.500 0.052 0.000 3.875 847 R HA -0.108 4.232 4.340 -0.000 0.000 0.321 847 R C -0.921 175.408 176.300 0.049 0.000 1.196 847 R CA 0.335 56.465 56.100 0.049 0.000 0.868 847 R CB -2.480 27.845 30.300 0.040 0.000 1.333 847 R HN 0.407 nan 8.270 nan 0.000 0.522 848 N N -0.394 118.347 118.700 0.068 0.000 2.472 848 N HA 0.332 5.072 4.740 -0.000 0.000 0.289 848 N C -0.006 175.551 175.510 0.079 0.000 1.156 848 N CA -0.494 52.601 53.050 0.076 0.000 0.940 848 N CB 1.541 40.126 38.487 0.163 0.000 1.200 848 N HN -0.182 nan 8.380 nan 0.000 0.511 849 V N 1.542 121.463 119.914 0.011 0.000 2.583 849 V HA 0.209 4.329 4.120 -0.000 0.000 0.287 849 V C 0.290 176.508 176.094 0.207 0.000 1.051 849 V CA 0.015 62.338 62.300 0.038 0.000 1.010 849 V CB 0.698 32.443 31.823 -0.130 0.000 0.988 849 V HN 0.483 nan 8.190 nan 0.000 0.478 850 K N 5.140 125.671 120.400 0.219 0.000 2.640 850 K HA 0.512 4.832 4.320 -0.000 0.000 0.245 850 K C -1.028 175.758 176.600 0.310 0.000 0.962 850 K CA -0.396 56.056 56.287 0.275 0.000 0.896 850 K CB 1.530 34.169 32.500 0.232 0.000 1.147 850 K HN 0.551 nan 8.250 nan 0.000 0.445 851 I N 2.642 123.365 120.570 0.254 0.000 2.452 851 I HA 0.215 4.385 4.170 -0.000 0.000 0.287 851 I C 0.863 177.190 176.117 0.350 0.000 1.079 851 I CA 0.078 61.497 61.300 0.200 0.000 1.387 851 I CB 0.991 39.022 38.000 0.051 0.000 1.404 851 I HN 0.672 nan 8.210 nan 0.000 0.522 852 G N 3.093 112.153 108.800 0.435 0.000 3.176 852 G HA2 0.354 4.314 3.960 -0.000 0.000 0.272 852 G HA3 0.354 4.314 3.960 -0.000 0.000 0.272 852 G C -0.486 174.713 174.900 0.498 0.000 1.349 852 G CA -0.387 45.039 45.100 0.543 0.000 0.953 852 G HN 0.578 nan 8.290 nan 0.000 0.559 853 D N -1.573 119.134 120.400 0.513 0.000 2.699 853 D HA -0.172 4.468 4.640 -0.000 0.000 0.239 853 D C -0.261 176.133 176.300 0.156 0.000 1.136 853 D CA 0.274 54.493 54.000 0.364 0.000 0.668 853 D CB -1.391 39.590 40.800 0.300 0.000 1.060 853 D HN 0.217 nan 8.370 nan 0.000 0.429 854 F N 0.063 119.964 119.950 -0.081 0.000 2.595 854 F HA 0.351 4.878 4.527 -0.000 0.000 0.359 854 F C 2.019 177.646 175.800 -0.288 0.000 1.147 854 F CA 0.984 58.627 58.000 -0.596 0.000 1.341 854 F CB 0.580 39.300 39.000 -0.467 0.000 1.104 854 F HN 0.127 nan 8.300 nan 0.000 0.603 855 G N 3.495 112.208 108.800 -0.145 0.000 2.338 855 G HA2 0.423 4.383 3.960 -0.000 0.000 0.295 855 G HA3 0.423 4.383 3.960 -0.000 0.000 0.295 855 G C 0.413 175.333 174.900 0.033 0.000 1.132 855 G CA -0.514 44.585 45.100 -0.002 0.000 0.922 855 G HN 0.746 nan 8.290 nan 0.000 0.427 856 L N 2.106 123.352 121.223 0.038 0.000 2.446 856 L HA 0.200 4.540 4.340 -0.000 0.000 0.219 856 L C 1.924 178.813 176.870 0.031 0.000 1.116 856 L CA 0.130 54.984 54.840 0.024 0.000 0.844 856 L CB 0.040 42.107 42.059 0.013 0.000 0.970 856 L HN 0.538 nan 8.230 nan 0.000 0.457 857 A N 0.726 123.574 122.820 0.046 0.000 2.347 857 A HA 0.201 4.521 4.320 -0.000 0.000 0.287 857 A C 0.316 177.954 177.584 0.091 0.000 1.199 857 A CA -0.272 51.800 52.037 0.059 0.000 0.851 857 A CB -0.089 18.953 19.000 0.070 0.000 1.118 857 A HN 0.188 nan 8.150 nan 0.000 0.525 858 K N 3.174 123.631 120.400 0.094 0.000 2.989 858 K HA 0.096 4.415 4.320 -0.000 0.000 0.264 858 K C -0.066 176.646 176.600 0.186 0.000 1.228 858 K CA 0.118 56.493 56.287 0.146 0.000 1.186 858 K CB -0.350 32.197 32.500 0.079 0.000 1.409 858 K HN 0.674 nan 8.250 nan 0.000 0.271 859 N N -1.155 117.654 118.700 0.182 0.000 3.587 859 N HA 0.125 4.865 4.740 -0.000 0.000 0.339 859 N C 0.473 176.029 175.510 0.078 0.000 1.636 859 N CA -0.199 52.961 53.050 0.184 0.000 0.788 859 N CB 1.267 39.916 38.487 0.271 0.000 2.205 859 N HN -0.005 nan 8.380 nan 0.000 0.600 860 V N -1.537 118.373 119.914 -0.008 0.000 3.431 860 V HA 0.339 4.459 4.120 -0.000 0.000 0.253 860 V C 0.580 176.540 176.094 -0.223 0.000 1.184 860 V CA 0.682 62.869 62.300 -0.189 0.000 1.104 860 V CB -0.592 31.035 31.823 -0.327 0.000 0.799 860 V HN 0.457 nan 8.190 nan 0.000 0.462 887 T N 0.525 115.109 114.554 0.050 0.000 2.969 887 T HA 0.587 4.937 4.350 -0.000 0.000 0.258 887 T C 1.301 176.059 174.700 0.096 0.000 0.962 887 T CA 0.786 62.990 62.100 0.173 0.000 0.903 887 T CB 0.972 69.936 68.868 0.161 0.000 1.177 887 T HN 0.597 nan 8.240 nan 0.000 0.511 891 V N 2.318 122.307 119.914 0.126 0.000 2.555 891 V HA 0.559 4.679 4.120 -0.000 0.000 0.286 891 V C 0.865 176.856 176.094 -0.172 0.000 1.044 891 V CA -0.569 61.728 62.300 -0.006 0.000 1.026 891 V CB 0.808 32.587 31.823 -0.073 0.000 0.981 891 V HN 0.294 nan 8.190 nan 0.000 0.480 892 A N 3.977 126.609 122.820 -0.314 0.000 2.520 892 A HA 0.286 4.606 4.320 -0.000 0.000 0.235 892 A C 1.649 178.821 177.584 -0.688 0.000 1.065 892 A CA 0.478 52.020 52.037 -0.826 0.000 0.764 892 A CB 0.086 18.796 19.000 -0.483 0.000 1.002 892 A HN 1.164 nan 8.150 nan 0.000 0.502 893 T N -0.310 113.712 114.554 -0.887 0.000 2.746 893 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 893 T C 1.391 175.876 174.700 -0.357 0.000 1.039 893 T CA 1.450 63.208 62.100 -0.570 0.000 1.142 893 T CB -0.447 67.968 68.868 -0.755 0.000 0.866 893 T HN 0.823 nan 8.240 nan 0.000 0.444 894 E N 1.607 121.619 120.200 -0.313 0.000 2.273 894 E HA -0.117 4.233 4.350 -0.000 0.000 0.198 894 E C 2.106 178.640 176.600 -0.110 0.000 1.002 894 E CA 1.125 57.430 56.400 -0.159 0.000 0.828 894 E CB -0.897 28.743 29.700 -0.100 0.000 0.747 894 E HN 0.524 nan 8.360 nan 0.000 0.491 895 V N 0.895 120.709 119.914 -0.167 0.000 2.515 895 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 895 V C 2.139 178.176 176.094 -0.095 0.000 1.058 895 V CA 1.252 63.480 62.300 -0.121 0.000 1.064 895 V CB -0.365 31.330 31.823 -0.214 0.000 0.675 895 V HN 0.154 nan 8.190 nan 0.000 0.461 896 L N -0.086 121.060 121.223 -0.129 0.000 2.567 896 L HA 0.162 4.502 4.340 -0.000 0.000 0.225 896 L C 1.511 178.336 176.870 -0.075 0.000 1.119 896 L CA 0.812 55.590 54.840 -0.104 0.000 0.871 896 L CB -0.397 41.589 42.059 -0.122 0.000 1.036 896 L HN 0.236 nan 8.230 nan 0.000 0.459 897 D N 0.545 120.900 120.400 -0.076 0.000 2.841 897 D HA 0.004 4.644 4.640 -0.000 0.000 0.244 897 D C 1.788 178.080 176.300 -0.013 0.000 1.228 897 D CA 0.599 54.572 54.000 -0.045 0.000 0.872 897 D CB -0.198 40.571 40.800 -0.052 0.000 1.082 897 D HN 0.273 nan 8.370 nan 0.000 0.457 898 G N 1.191 109.981 108.800 -0.016 0.000 3.105 898 G HA2 -0.493 3.467 3.960 -0.000 0.000 0.242 898 G HA3 -0.493 3.467 3.960 -0.000 0.000 0.242 898 G C 1.325 176.242 174.900 0.029 0.000 1.280 898 G CA 1.905 47.007 45.100 0.003 0.000 1.151 898 G HN 0.566 nan 8.290 nan 0.000 0.721 899 T N -0.657 113.921 114.554 0.039 0.000 3.440 899 T HA 0.329 4.679 4.350 -0.000 0.000 0.260 899 T C 2.152 176.901 174.700 0.083 0.000 1.188 899 T CA 0.889 63.022 62.100 0.055 0.000 1.020 899 T CB -0.718 68.183 68.868 0.054 0.000 0.963 899 T HN 1.958 nan 8.240 nan 0.000 0.556 900 G N 1.124 109.983 108.800 0.098 0.000 2.320 900 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.291 900 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.291 900 G C -0.020 174.928 174.900 0.079 0.000 0.994 900 G CA 0.845 46.019 45.100 0.123 0.000 0.760 900 G HN 0.947 nan 8.290 nan 0.000 0.514 901 H N -0.277 118.793 119.070 -0.000 0.000 2.457 901 H HA 0.679 5.235 4.556 -0.000 0.000 0.335 901 H C -0.090 175.244 175.328 0.010 0.000 1.115 901 H CA -0.566 55.422 56.048 -0.099 0.000 1.219 901 H CB 0.792 30.519 29.762 -0.059 0.000 1.471 901 H HN 0.663 nan 8.280 nan 0.000 0.491 902 Y N 1.888 121.816 120.300 -0.620 0.000 2.852 902 Y HA 0.354 4.904 4.550 -0.000 0.000 0.350 902 Y C -1.681 173.991 175.900 -0.379 0.000 1.272 902 Y CA -1.179 56.662 58.100 -0.431 0.000 1.086 902 Y CB 0.185 38.522 38.460 -0.205 0.000 1.408 902 Y HN 0.777 nan 8.280 nan 0.000 0.447 903 N N -1.125 117.660 118.700 0.141 0.000 3.479 903 N HA 0.205 4.945 4.740 -0.000 0.000 0.336 903 N C 0.403 175.957 175.510 0.072 0.000 1.623 903 N CA -0.130 52.954 53.050 0.057 0.000 0.759 903 N CB -0.017 38.433 38.487 -0.062 0.000 2.016 903 N HN 0.785 nan 8.380 nan 0.000 0.637 904 E N 0.020 120.165 120.200 -0.092 0.000 2.409 904 E HA -0.105 4.245 4.350 -0.000 0.000 0.198 904 E C 0.365 176.872 176.600 -0.155 0.000 1.024 904 E CA 0.910 57.151 56.400 -0.264 0.000 0.861 904 E CB -0.237 28.966 29.700 -0.827 0.000 0.788 904 E HN 0.423 nan 8.360 nan 0.000 0.521 905 K N 1.255 121.618 120.400 -0.062 0.000 2.360 905 K HA -0.074 4.246 4.320 -0.000 0.000 0.201 905 K C 2.242 178.879 176.600 0.062 0.000 1.046 905 K CA 1.096 57.397 56.287 0.023 0.000 0.940 905 K CB -0.732 31.788 32.500 0.034 0.000 0.748 905 K HN 0.586 nan 8.250 nan 0.000 0.465 906 I N -1.461 119.114 120.570 0.008 0.000 2.493 906 I HA -0.093 4.077 4.170 -0.000 0.000 0.254 906 I C 0.452 176.615 176.117 0.077 0.000 1.160 906 I CA 0.524 61.816 61.300 -0.013 0.000 1.445 906 I CB -0.178 37.705 38.000 -0.195 0.000 1.086 906 I HN -0.195 nan 8.210 nan 0.000 0.433 910 S N 1.426 117.285 115.700 0.265 0.000 2.365 910 S HA -0.221 4.249 4.470 -0.000 0.000 0.225 910 S C 1.650 176.332 174.600 0.137 0.000 1.039 910 S CA 1.987 60.317 58.200 0.218 0.000 1.033 910 S CB -0.658 62.616 63.200 0.124 0.000 0.887 910 S HN 0.424 nan 8.310 nan 0.000 0.447 911 L N 2.068 123.342 121.223 0.084 0.000 2.079 911 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 911 L C 2.227 179.204 176.870 0.179 0.000 1.081 911 L CA 2.097 56.992 54.840 0.092 0.000 0.752 911 L CB -1.379 40.709 42.059 0.047 0.000 0.896 911 L HN 0.313 nan 8.230 nan 0.000 0.433 912 G N -0.305 108.563 108.800 0.112 0.000 2.422 912 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.218 912 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.218 912 G C 1.488 176.445 174.900 0.095 0.000 1.146 912 G CA 0.901 46.066 45.100 0.109 0.000 0.769 912 G HN 0.399 nan 8.290 nan 0.000 0.547 913 I N 0.678 121.268 120.570 0.033 0.000 2.500 913 I HA 0.043 4.213 4.170 -0.000 0.000 0.252 913 I C 2.622 178.911 176.117 0.285 0.000 1.142 913 I CA 0.655 62.006 61.300 0.085 0.000 1.451 913 I CB -0.642 37.385 38.000 0.045 0.000 1.093 913 I HN 0.195 nan 8.210 nan 0.000 0.430 914 I N -0.107 120.644 120.570 0.301 0.000 2.353 914 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 914 I C 2.469 178.743 176.117 0.262 0.000 1.119 914 I CA 1.029 62.496 61.300 0.278 0.000 1.417 914 I CB -0.348 37.740 38.000 0.145 0.000 1.078 914 I HN 0.046 nan 8.210 nan 0.000 0.421 915 F N 1.164 121.155 119.950 0.068 0.000 2.186 915 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 915 F C 2.183 177.887 175.800 -0.160 0.000 1.090 915 F CA 1.032 58.986 58.000 -0.078 0.000 1.307 915 F CB -0.633 38.296 39.000 -0.119 0.000 1.019 915 F HN 0.008 nan 8.300 nan 0.000 0.489 916 F N 1.273 121.163 119.950 -0.099 0.000 2.134 916 F HA -0.094 4.432 4.527 -0.000 0.000 0.299 916 F C 1.516 177.214 175.800 -0.170 0.000 1.097 916 F CA 1.120 59.003 58.000 -0.195 0.000 1.264 916 F CB -0.544 38.362 39.000 -0.156 0.000 1.001 916 F HN -0.048 nan 8.300 nan 0.000 0.479 920 Y N 6.161 125.910 120.300 -0.918 0.000 2.363 920 Y HA 0.695 5.245 4.550 -0.000 0.000 0.325 920 Y C -2.726 172.598 175.900 -0.961 0.000 0.984 920 Y CA -2.196 55.334 58.100 -0.949 0.000 1.248 920 Y CB 1.884 39.525 38.460 -1.364 0.000 1.116 920 Y HN -0.044 nan 8.280 nan 0.000 0.470 921 P HA 0.188 nan 4.420 nan 0.000 0.276 921 P C -1.176 175.670 177.300 -0.756 0.000 1.230 921 P CA 0.255 62.906 63.100 -0.747 0.000 0.776 921 P CB 1.057 32.448 31.700 -0.514 0.000 0.888 922 F N 0.613 120.475 119.950 -0.147 0.000 2.458 922 F HA 0.190 4.717 4.527 -0.000 0.000 0.330 922 F C 2.041 177.821 175.800 -0.032 0.000 1.082 922 F CA -0.341 57.647 58.000 -0.020 0.000 0.995 922 F CB 1.642 40.686 39.000 0.074 0.000 1.170 922 F HN 0.301 nan 8.300 nan 0.000 0.478 923 S N -0.467 115.347 115.700 0.192 0.000 2.421 923 S HA 0.069 4.539 4.470 -0.000 0.000 0.224 923 S C 0.608 175.272 174.600 0.108 0.000 1.035 923 S CA 0.769 59.028 58.200 0.098 0.000 0.953 923 S CB -0.293 62.947 63.200 0.065 0.000 0.810 923 S HN 0.769 nan 8.310 nan 0.000 0.497 924 T N -2.183 112.447 114.554 0.127 0.000 2.841 924 T HA 0.710 5.060 4.350 -0.000 0.000 0.296 924 T C 0.358 175.084 174.700 0.043 0.000 1.166 924 T CA -0.389 61.758 62.100 0.077 0.000 1.007 924 T CB 1.057 69.953 68.868 0.046 0.000 1.253 924 T HN 0.347 nan 8.240 nan 0.000 0.511 928 R N 1.833 122.115 120.500 -0.363 0.000 2.081 928 R HA -0.023 4.317 4.340 -0.000 0.000 0.235 928 R C 1.705 177.674 176.300 -0.552 0.000 1.131 928 R CA 1.990 57.460 56.100 -1.049 0.000 0.960 928 R CB -0.194 29.424 30.300 -1.136 0.000 0.856 928 R HN 0.141 nan 8.270 nan 0.000 0.436 929 V N 1.905 121.631 119.914 -0.314 0.000 2.427 929 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 929 V C 1.978 177.974 176.094 -0.164 0.000 1.051 929 V CA 1.848 64.020 62.300 -0.213 0.000 1.048 929 V CB -0.604 31.133 31.823 -0.143 0.000 0.666 929 V HN 0.446 nan 8.190 nan 0.000 0.456 930 N N 0.010 118.636 118.700 -0.124 0.000 2.188 930 N HA -0.009 4.731 4.740 -0.000 0.000 0.184 930 N C 1.808 177.263 175.510 -0.091 0.000 1.018 930 N CA 1.400 54.400 53.050 -0.083 0.000 0.858 930 N CB -0.049 38.414 38.487 -0.040 0.000 0.989 930 N HN 0.431 nan 8.380 nan 0.000 0.426 931 I N 0.977 121.499 120.570 -0.080 0.000 2.286 931 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 931 I C 2.100 178.079 176.117 -0.229 0.000 1.104 931 I CA 0.658 61.908 61.300 -0.084 0.000 1.397 931 I CB -0.108 37.977 38.000 0.143 0.000 1.072 931 I HN 0.031 nan 8.210 nan 0.000 0.417 932 L N 0.404 121.491 121.223 -0.227 0.000 2.093 932 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 932 L C 2.558 179.287 176.870 -0.234 0.000 1.085 932 L CA 1.132 55.803 54.840 -0.282 0.000 0.755 932 L CB -0.517 41.388 42.059 -0.257 0.000 0.904 932 L HN 0.141 nan 8.230 nan 0.000 0.435 933 K N 0.820 121.113 120.400 -0.178 0.000 2.063 933 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 933 K C 2.002 178.529 176.600 -0.122 0.000 1.048 933 K CA 1.542 57.752 56.287 -0.128 0.000 0.928 933 K CB 0.033 32.471 32.500 -0.103 0.000 0.713 933 K HN 0.139 nan 8.250 nan 0.000 0.442 934 K N -0.216 120.093 120.400 -0.151 0.000 2.296 934 K HA 0.013 4.333 4.320 -0.000 0.000 0.200 934 K C 1.870 178.347 176.600 -0.205 0.000 1.048 934 K CA 0.725 56.924 56.287 -0.147 0.000 0.966 934 K CB 0.077 32.497 32.500 -0.133 0.000 0.754 934 K HN 0.149 nan 8.250 nan 0.000 0.466 935 L N 0.289 121.323 121.223 -0.316 0.000 2.131 935 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 935 L C 1.956 178.713 176.870 -0.188 0.000 1.087 935 L CA 0.999 55.588 54.840 -0.418 0.000 0.767 935 L CB -0.124 41.514 42.059 -0.702 0.000 0.917 935 L HN 0.092 nan 8.230 nan 0.000 0.441 936 R N -0.082 120.361 120.500 -0.094 0.000 2.323 936 R HA -0.001 4.339 4.340 -0.000 0.000 0.198 936 R C 1.172 177.577 176.300 0.175 0.000 0.988 936 R CA 0.150 56.309 56.100 0.100 0.000 1.041 936 R CB -0.109 30.218 30.300 0.045 0.000 0.926 936 R HN 0.344 nan 8.270 nan 0.000 0.476 937 S N -0.812 114.922 115.700 0.058 0.000 2.655 937 S HA 0.082 4.551 4.470 -0.000 0.000 0.265 937 S C 1.622 176.225 174.600 0.004 0.000 1.240 937 S CA -0.842 57.390 58.200 0.054 0.000 0.986 937 S CB 1.329 64.517 63.200 -0.019 0.000 0.985 937 S HN -0.127 nan 8.310 nan 0.000 0.562 938 V N 1.713 121.606 119.914 -0.035 0.000 2.332 938 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 938 V C 2.838 178.794 176.094 -0.230 0.000 1.055 938 V CA 2.292 64.471 62.300 -0.201 0.000 1.038 938 V CB -1.658 30.121 31.823 -0.073 0.000 0.651 938 V HN 1.037 nan 8.190 nan 0.000 0.450 939 S N -0.380 115.247 115.700 -0.122 0.000 2.562 939 S HA 0.105 4.575 4.470 -0.000 0.000 0.221 939 S C 0.837 175.390 174.600 -0.079 0.000 0.975 939 S CA -0.120 58.025 58.200 -0.091 0.000 0.918 939 S CB -0.838 62.328 63.200 -0.055 0.000 0.772 939 S HN 0.521 nan 8.310 nan 0.000 0.531 940 I N 1.340 121.850 120.570 -0.101 0.000 6.400 940 I HA -0.219 3.950 4.170 -0.000 0.000 0.126 940 I C 0.004 176.116 176.117 -0.008 0.000 1.494 940 I CA 0.538 61.795 61.300 -0.073 0.000 2.484 940 I CB -1.326 36.661 38.000 -0.021 0.000 2.837 940 I HN 0.525 nan 8.210 nan 0.000 0.286 941 E N 4.839 124.993 120.200 -0.076 0.000 2.146 941 E HA 0.526 4.876 4.350 -0.000 0.000 0.282 941 E C -0.530 176.008 176.600 -0.103 0.000 0.989 941 E CA -0.617 55.767 56.400 -0.026 0.000 0.799 941 E CB 0.847 30.515 29.700 -0.053 0.000 1.088 941 E HN 0.298 nan 8.360 nan 0.000 0.397 942 F N 5.035 124.844 119.950 -0.233 0.000 2.377 942 F HA 0.336 4.863 4.527 -0.000 0.000 0.328 942 F C -1.453 174.259 175.800 -0.148 0.000 1.094 942 F CA -2.099 55.730 58.000 -0.286 0.000 1.093 942 F CB 0.902 39.666 39.000 -0.394 0.000 1.214 942 F HN 0.415 nan 8.300 nan 0.000 0.518 943 P HA -0.031 nan 4.420 nan 0.000 0.266 943 P C -2.141 175.272 177.300 0.189 0.000 1.195 943 P CA -0.964 62.200 63.100 0.107 0.000 0.768 943 P CB 0.266 32.019 31.700 0.088 0.000 0.838 944 P HA -0.183 nan 4.420 nan 0.000 0.219 944 P C 0.632 178.028 177.300 0.160 0.000 1.146 944 P CA 1.499 64.675 63.100 0.127 0.000 0.808 944 P CB -0.063 31.689 31.700 0.087 0.000 0.779 945 D N -1.472 119.051 120.400 0.205 0.000 2.328 945 D HA -0.057 4.583 4.640 -0.000 0.000 0.221 945 D C 0.364 176.810 176.300 0.245 0.000 1.072 945 D CA -0.827 53.285 54.000 0.187 0.000 0.850 945 D CB -1.342 39.552 40.800 0.156 0.000 0.922 945 D HN 0.104 nan 8.370 nan 0.000 0.516 946 F N 1.920 121.977 119.950 0.177 0.000 2.608 946 F HA 0.072 4.599 4.527 -0.000 0.000 0.380 946 F C 0.640 176.488 175.800 0.080 0.000 1.083 946 F CA -0.275 57.836 58.000 0.184 0.000 1.266 946 F CB 0.609 39.717 39.000 0.179 0.000 1.076 946 F HN -0.225 nan 8.300 nan 0.000 0.574 947 D N 5.530 125.723 120.400 -0.345 0.000 2.508 947 D HA 0.012 4.652 4.640 -0.000 0.000 0.224 947 D C 0.785 177.057 176.300 -0.047 0.000 1.171 947 D CA 0.050 53.937 54.000 -0.187 0.000 1.006 947 D CB -0.004 40.636 40.800 -0.266 0.000 1.073 947 D HN 0.533 nan 8.370 nan 0.000 0.513 948 D N 1.972 122.486 120.400 0.190 0.000 2.190 948 D HA -0.178 4.462 4.640 -0.000 0.000 0.200 948 D C 1.382 177.729 176.300 0.079 0.000 0.992 948 D CA 0.927 55.045 54.000 0.197 0.000 0.854 948 D CB 0.168 41.028 40.800 0.101 0.000 0.936 948 D HN 0.388 nan 8.370 nan 0.000 0.462 949 N N 0.097 118.814 118.700 0.028 0.000 2.142 949 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 949 N C 0.736 176.248 175.510 0.002 0.000 1.023 949 N CA 0.915 53.969 53.050 0.006 0.000 0.852 949 N CB 0.081 38.564 38.487 -0.007 0.000 0.998 949 N HN 0.384 nan 8.380 nan 0.000 0.424 953 V N 3.733 123.683 119.914 0.061 0.000 2.379 953 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 953 V C 2.126 178.331 176.094 0.186 0.000 1.044 953 V CA 2.196 64.528 62.300 0.052 0.000 1.036 953 V CB -0.229 31.673 31.823 0.132 0.000 0.664 953 V HN 0.405 nan 8.190 nan 0.000 0.453 954 E N 1.344 121.707 120.200 0.271 0.000 2.150 954 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 954 E C 2.050 178.709 176.600 0.099 0.000 0.985 954 E CA 1.347 57.838 56.400 0.151 0.000 0.814 954 E CB -0.350 29.177 29.700 -0.288 0.000 0.752 954 E HN 0.631 nan 8.360 nan 0.000 0.466 955 K N 1.660 122.107 120.400 0.080 0.000 2.057 955 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 955 K C 2.350 178.885 176.600 -0.108 0.000 1.050 955 K CA 1.280 57.510 56.287 -0.095 0.000 0.935 955 K CB -0.003 32.297 32.500 -0.332 0.000 0.715 955 K HN -0.021 nan 8.250 nan 0.000 0.439 956 K N 0.948 121.290 120.400 -0.097 0.000 2.009 956 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 956 K C 2.096 178.719 176.600 0.038 0.000 1.049 956 K CA 1.885 58.104 56.287 -0.114 0.000 0.929 956 K CB -0.210 32.125 32.500 -0.275 0.000 0.714 956 K HN 0.202 nan 8.250 nan 0.000 0.440 957 I N 0.915 121.571 120.570 0.142 0.000 2.208 957 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 957 I C 2.360 178.646 176.117 0.281 0.000 1.097 957 I CA 1.216 62.702 61.300 0.310 0.000 1.363 957 I CB -0.221 38.018 38.000 0.399 0.000 1.051 957 I HN 0.209 nan 8.210 nan 0.000 0.413 958 I N -0.048 120.679 120.570 0.262 0.000 2.315 958 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 958 I C 2.779 179.024 176.117 0.213 0.000 1.117 958 I CA 1.030 62.483 61.300 0.256 0.000 1.404 958 I CB -0.383 37.791 38.000 0.291 0.000 1.071 958 I HN 0.162 nan 8.210 nan 0.000 0.419 959 R N 0.755 121.394 120.500 0.232 0.000 2.096 959 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 959 R C 2.267 178.651 176.300 0.140 0.000 1.127 959 R CA 1.340 57.551 56.100 0.186 0.000 0.968 959 R CB -0.382 29.965 30.300 0.078 0.000 0.861 959 R HN 0.381 nan 8.270 nan 0.000 0.440 960 L N 0.465 121.783 121.223 0.160 0.000 2.056 960 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 960 L C 2.438 179.409 176.870 0.169 0.000 1.078 960 L CA 1.113 56.058 54.840 0.175 0.000 0.749 960 L CB -0.456 41.745 42.059 0.238 0.000 0.901 960 L HN 0.176 nan 8.230 nan 0.000 0.433 961 L N 0.168 121.492 121.223 0.169 0.000 2.141 961 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 961 L C 2.111 179.015 176.870 0.057 0.000 1.094 961 L CA 1.038 55.960 54.840 0.136 0.000 0.763 961 L CB -0.288 41.860 42.059 0.149 0.000 0.908 961 L HN 0.394 nan 8.230 nan 0.000 0.437 962 I N -3.955 116.609 120.570 -0.010 0.000 3.891 962 I HA 0.189 4.358 4.170 -0.000 0.000 0.331 962 I C 0.485 176.749 176.117 0.244 0.000 1.406 962 I CA -0.476 60.738 61.300 -0.144 0.000 1.139 962 I CB -0.222 37.539 38.000 -0.398 0.000 1.056 962 I HN -0.006 nan 8.210 nan 0.000 0.399 963 D N 1.904 122.447 120.400 0.238 0.000 2.423 963 D HA -0.055 4.585 4.640 -0.000 0.000 0.238 963 D C 0.647 177.179 176.300 0.386 0.000 1.142 963 D CA 0.397 54.545 54.000 0.246 0.000 0.884 963 D CB 0.629 41.531 40.800 0.171 0.000 1.199 963 D HN 0.429 nan 8.370 nan 0.000 0.438 964 H N 0.955 120.099 119.070 0.124 0.000 2.547 964 H HA -0.047 4.509 4.556 -0.000 0.000 0.272 964 H C 0.060 175.418 175.328 0.050 0.000 0.989 964 H CA 0.010 56.106 56.048 0.080 0.000 1.214 964 H CB 0.657 30.444 29.762 0.041 0.000 1.389 964 H HN 0.295 nan 8.280 nan 0.000 0.577 965 D N 0.642 121.151 120.400 0.182 0.000 2.347 965 D HA 0.052 4.692 4.640 -0.000 0.000 0.235 965 D C -1.841 174.520 176.300 0.102 0.000 1.149 965 D CA -2.301 51.767 54.000 0.113 0.000 0.850 965 D CB 1.728 42.585 40.800 0.095 0.000 1.061 965 D HN 0.036 nan 8.370 nan 0.000 0.487 966 P HA -0.137 nan 4.420 nan 0.000 0.216 966 P C 0.751 178.092 177.300 0.069 0.000 1.153 966 P CA 1.314 64.453 63.100 0.065 0.000 0.858 966 P CB 0.189 31.909 31.700 0.034 0.000 0.789 967 N N -0.746 117.990 118.700 0.061 0.000 2.348 967 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 967 N C 1.528 177.077 175.510 0.065 0.000 1.019 967 N CA 0.778 53.862 53.050 0.056 0.000 0.880 967 N CB -0.214 38.302 38.487 0.050 0.000 0.965 967 N HN 0.292 nan 8.380 nan 0.000 0.437 968 K N 0.839 121.286 120.400 0.080 0.000 2.186 968 K HA 0.073 4.393 4.320 -0.000 0.000 0.202 968 K C 0.359 177.021 176.600 0.104 0.000 1.052 968 K CA 0.174 56.514 56.287 0.088 0.000 0.965 968 K CB 0.198 32.754 32.500 0.094 0.000 0.746 968 K HN 0.031 nan 8.250 nan 0.000 0.457 969 R N 2.570 123.139 120.500 0.116 0.000 2.458 969 R HA 0.014 4.354 4.340 -0.000 0.000 0.303 969 R C -2.370 173.996 176.300 0.110 0.000 1.013 969 R CA -1.021 55.158 56.100 0.131 0.000 1.026 969 R CB 0.135 30.525 30.300 0.149 0.000 0.948 969 R HN 0.089 nan 8.270 nan 0.000 0.417 970 P HA 0.049 nan 4.420 nan 0.000 0.275 970 P C -0.027 177.325 177.300 0.087 0.000 1.228 970 P CA -0.237 62.916 63.100 0.087 0.000 0.786 970 P CB 1.027 32.779 31.700 0.087 0.000 0.927 971 G N 1.038 109.878 108.800 0.067 0.000 2.621 971 G HA2 0.313 4.273 3.960 -0.000 0.000 0.271 971 G HA3 0.313 4.273 3.960 -0.000 0.000 0.271 971 G C 1.204 176.145 174.900 0.068 0.000 1.236 971 G CA 0.042 45.194 45.100 0.086 0.000 0.958 971 G HN 0.490 nan 8.290 nan 0.000 0.512 972 A N -0.030 122.838 122.820 0.080 0.000 1.877 972 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 972 A C 2.369 179.946 177.584 -0.012 0.000 1.186 972 A CA 2.060 54.095 52.037 -0.003 0.000 0.620 972 A CB -0.406 18.559 19.000 -0.058 0.000 0.822 972 A HN 0.524 nan 8.150 nan 0.000 0.443 973 R N -0.267 120.240 120.500 0.012 0.000 2.148 973 R HA -0.027 4.313 4.340 -0.000 0.000 0.227 973 R C 1.914 178.207 176.300 -0.012 0.000 1.103 973 R CA 2.077 58.180 56.100 0.005 0.000 0.983 973 R CB -1.280 29.032 30.300 0.019 0.000 0.874 973 R HN 0.458 nan 8.270 nan 0.000 0.451 974 T N 0.533 115.080 114.554 -0.011 0.000 2.821 974 T HA -0.020 4.330 4.350 -0.000 0.000 0.267 974 T C 1.598 176.248 174.700 -0.083 0.000 1.046 974 T CA 1.253 63.328 62.100 -0.042 0.000 1.139 974 T CB -0.075 68.778 68.868 -0.025 0.000 0.871 974 T HN 0.148 nan 8.240 nan 0.000 0.454 975 L N 0.267 121.465 121.223 -0.041 0.000 2.131 975 L HA 0.106 4.446 4.340 -0.000 0.000 0.206 975 L C 2.299 179.160 176.870 -0.015 0.000 1.087 975 L CA 0.735 55.561 54.840 -0.023 0.000 0.767 975 L CB -0.346 41.774 42.059 0.103 0.000 0.917 975 L HN 0.249 nan 8.230 nan 0.000 0.441 976 L N -0.216 120.998 121.223 -0.015 0.000 2.191 976 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 976 L C 1.429 178.284 176.870 -0.025 0.000 1.103 976 L CA 0.870 55.709 54.840 -0.002 0.000 0.769 976 L CB -0.298 41.760 42.059 -0.002 0.000 0.908 976 L HN 0.367 nan 8.230 nan 0.000 0.438 977 N N -1.251 117.412 118.700 -0.062 0.000 2.230 977 N HA -0.007 4.733 4.740 -0.000 0.000 0.202 977 N C 1.780 177.188 175.510 -0.169 0.000 1.119 977 N CA 0.689 53.689 53.050 -0.084 0.000 0.851 977 N CB 0.468 38.918 38.487 -0.062 0.000 0.990 977 N HN 0.247 nan 8.380 nan 0.000 0.497 978 S N -0.435 115.101 115.700 -0.274 0.000 2.406 978 S HA 0.037 4.507 4.470 -0.000 0.000 0.228 978 S C 1.633 175.914 174.600 -0.531 0.000 1.020 978 S CA 1.242 59.087 58.200 -0.592 0.000 0.965 978 S CB -0.129 62.444 63.200 -1.046 0.000 0.798 978 S HN 0.344 nan 8.310 nan 0.000 0.488 979 G N -0.383 108.270 108.800 -0.244 0.000 2.176 979 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.232 979 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.232 979 G C 0.460 175.440 174.900 0.133 0.000 0.986 979 G CA 0.256 45.319 45.100 -0.061 0.000 0.643 979 G HN 0.459 nan 8.290 nan 0.000 0.522 980 W N 0.703 122.017 121.300 0.024 0.000 2.737 980 W HA 0.499 5.159 4.660 -0.000 0.000 0.262 980 W C 1.514 177.977 176.519 -0.093 0.000 1.282 980 W CA -0.182 57.166 57.345 0.005 0.000 1.386 980 W CB -0.649 28.859 29.460 0.080 0.000 1.099 980 W HN 0.189 nan 8.180 nan 0.000 0.621 981 L N 1.763 123.078 121.223 0.152 0.000 2.436 981 L HA 0.219 4.559 4.340 -0.000 0.000 0.265 981 L C -1.737 175.009 176.870 -0.206 0.000 1.168 981 L CA -1.812 52.979 54.840 -0.081 0.000 0.815 981 L CB -0.475 41.671 42.059 0.146 0.000 1.109 981 L HN -0.485 nan 8.230 nan 0.000 0.462 982 P HA 0.055 nan 4.420 nan 0.000 0.267 982 P C -0.625 176.607 177.300 -0.114 0.000 1.205 982 P CA -0.326 62.597 63.100 -0.296 0.000 0.765 982 P CB 0.576 32.027 31.700 -0.414 0.000 0.828 983 V N 4.008 123.882 119.914 -0.067 0.000 2.694 983 V HA -0.074 4.046 4.120 -0.000 0.000 0.306 983 V C 1.317 177.409 176.094 -0.004 0.000 1.054 983 V CA 0.202 62.489 62.300 -0.021 0.000 1.161 983 V CB -0.166 31.649 31.823 -0.014 0.000 0.916 983 V HN 0.581 nan 8.190 nan 0.000 0.490 984 K N 0.000 120.412 120.400 0.020 0.000 2.780 984 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 984 K CA 0.000 56.308 56.287 0.035 0.000 0.838 984 K CB 0.000 32.530 32.500 0.050 0.000 1.064 984 K HN 0.000 nan 8.250 nan 0.000 0.543