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 2i82_1_C DATA FIRST_RESID 605 DATA SEQUENCE NYNPPQEPWL VILYQDDHIX VVNKPSGLLS VPGRLEEHKD SVXTRIQRDY DATA SEQUENCE PQAESVHRLD XATSGVIVVA LTKAAERELK RQFREREPKK QYVARVWGHP DATA SEQUENCE SPAEGLVDLP LICDWPNRPK QKVCYETGKP AQTEYEVVEY AADNTARVVL DATA SEQUENCE KPITGRSHQL RVHXLALGHP ILGDRFYASP EARAXAPRLL LHAEXLTITH DATA SEQUENCE PAYGNSXTFK APADF 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 605 N HA 0.000 nan 4.740 nan 0.000 0.220 605 N C 0.000 175.588 175.510 0.131 0.000 1.280 605 N CA 0.000 53.116 53.050 0.109 0.000 0.885 605 N CB 0.000 38.521 38.487 0.056 0.000 1.341 606 Y N 1.826 122.139 120.300 0.022 0.000 2.480 606 Y HA 0.572 5.122 4.550 0.000 0.000 0.341 606 Y C 0.487 176.387 175.900 -0.000 0.000 1.031 606 Y CA 0.295 58.370 58.100 -0.042 0.000 1.295 606 Y CB 0.850 39.222 38.460 -0.145 0.000 1.162 606 Y HN 0.700 nan 8.280 nan 0.000 0.523 607 N N 6.308 124.786 118.700 -0.371 0.000 2.805 607 N HA 0.297 5.037 4.740 0.000 0.000 0.216 607 N C -3.223 172.091 175.510 -0.328 0.000 1.447 607 N CA -1.056 51.807 53.050 -0.312 0.000 0.785 607 N CB 0.487 38.907 38.487 -0.111 0.000 1.458 607 N HN 0.254 nan 8.380 nan 0.000 0.547 608 P HA 0.233 nan 4.420 nan 0.000 0.268 608 P C -2.474 174.723 177.300 -0.172 0.000 1.205 608 P CA -0.656 62.257 63.100 -0.312 0.000 0.771 608 P CB 0.111 31.590 31.700 -0.368 0.000 0.858 609 P HA -0.035 nan 4.420 nan 0.000 0.265 609 P C 0.308 177.607 177.300 -0.002 0.000 1.193 609 P CA 0.160 63.237 63.100 -0.038 0.000 0.765 609 P CB 0.828 32.516 31.700 -0.020 0.000 0.823 610 Q N 0.534 120.370 119.800 0.059 0.000 2.378 610 Q HA 0.006 4.346 4.340 0.000 0.000 0.205 610 Q C 0.187 176.316 176.000 0.216 0.000 0.954 610 Q CA 1.207 57.118 55.803 0.179 0.000 0.901 610 Q CB 0.383 29.242 28.738 0.201 0.000 0.981 610 Q HN 0.555 nan 8.270 nan 0.000 0.483 611 E N 1.224 121.495 120.200 0.119 0.000 2.191 611 E HA 0.381 4.731 4.350 0.000 0.000 0.263 611 E C -2.273 174.368 176.600 0.068 0.000 0.881 611 E CA -1.923 54.543 56.400 0.109 0.000 0.757 611 E CB 1.778 31.524 29.700 0.077 0.000 1.147 611 E HN 0.012 nan 8.360 nan 0.000 0.414 612 P HA 0.096 nan 4.420 nan 0.000 0.274 612 P C 0.709 178.111 177.300 0.170 0.000 1.237 612 P CA -0.456 62.713 63.100 0.115 0.000 0.793 612 P CB 1.013 32.763 31.700 0.083 0.000 0.977 613 W N 2.615 123.923 121.300 0.012 0.000 2.418 613 W HA 0.038 4.698 4.660 0.000 0.000 0.319 613 W C -0.638 175.893 176.519 0.020 0.000 1.183 613 W CA 0.885 58.239 57.345 0.016 0.000 1.327 613 W CB -0.036 29.439 29.460 0.024 0.000 1.163 613 W HN 0.177 nan 8.180 nan 0.000 0.479 614 L N 0.777 122.078 121.223 0.130 0.000 2.455 614 L HA 0.286 4.626 4.340 0.000 0.000 0.264 614 L C -0.936 175.973 176.870 0.065 0.000 0.968 614 L CA -0.888 53.946 54.840 -0.010 0.000 0.827 614 L CB 2.335 44.393 42.059 -0.001 0.000 1.317 614 L HN -0.423 nan 8.230 nan 0.000 0.407 615 V N 4.286 124.216 119.914 0.026 0.000 2.277 615 V HA 0.360 4.480 4.120 0.000 0.000 0.269 615 V C 0.128 176.245 176.094 0.039 0.000 1.036 615 V CA -0.184 62.141 62.300 0.042 0.000 0.821 615 V CB 0.819 32.662 31.823 0.033 0.000 1.052 615 V HN 0.448 nan 8.190 nan 0.000 0.462 616 I N 5.124 125.726 120.570 0.054 0.000 2.297 616 I HA 0.215 4.385 4.170 0.000 0.000 0.291 616 I C 1.133 177.297 176.117 0.078 0.000 1.033 616 I CA -0.120 61.212 61.300 0.054 0.000 1.253 616 I CB 1.468 39.495 38.000 0.047 0.000 1.396 616 I HN 0.564 nan 8.210 nan 0.000 0.476 617 L N 7.810 129.095 121.223 0.104 0.000 2.072 617 L HA 0.018 4.358 4.340 0.000 0.000 0.205 617 L C -0.178 176.840 176.870 0.247 0.000 1.079 617 L CA 1.419 56.354 54.840 0.159 0.000 0.752 617 L CB 0.260 42.426 42.059 0.179 0.000 0.906 617 L HN 0.574 nan 8.230 nan 0.000 0.436 618 Y N 0.102 120.465 120.300 0.104 0.000 2.534 618 Y HA 0.511 5.061 4.550 0.000 0.000 0.345 618 Y C -1.104 174.835 175.900 0.064 0.000 1.031 618 Y CA -1.050 57.135 58.100 0.142 0.000 1.022 618 Y CB 1.102 39.773 38.460 0.352 0.000 1.292 618 Y HN 0.126 nan 8.280 nan 0.000 0.459 619 Q N 4.360 124.014 119.800 -0.244 0.000 2.327 619 Q HA 0.395 4.735 4.340 0.000 0.000 0.265 619 Q C -2.185 173.663 176.000 -0.255 0.000 0.993 619 Q CA -0.592 55.147 55.803 -0.107 0.000 0.885 619 Q CB 1.999 30.693 28.738 -0.073 0.000 1.379 619 Q HN 0.874 nan 8.270 nan 0.000 0.408 620 D N 0.573 120.981 120.400 0.014 0.000 2.904 620 D HA 0.232 4.872 4.640 0.000 0.000 0.290 620 D C -0.071 176.343 176.300 0.190 0.000 1.180 620 D CA -0.330 53.735 54.000 0.109 0.000 1.065 620 D CB 0.419 41.391 40.800 0.287 0.000 1.386 620 D HN 0.372 nan 8.370 nan 0.000 0.599 621 D N -1.634 118.931 120.400 0.276 0.000 2.348 621 D HA -0.042 4.598 4.640 0.000 0.000 0.216 621 D C 0.783 177.084 176.300 0.002 0.000 0.970 621 D CA 1.112 55.193 54.000 0.135 0.000 0.889 621 D CB 0.154 41.000 40.800 0.077 0.000 0.912 621 D HN 0.380 nan 8.370 nan 0.000 0.524 622 H N -0.167 119.022 119.070 0.198 0.000 2.393 622 H HA 0.269 4.825 4.556 0.000 0.000 0.307 622 H C 1.271 176.640 175.328 0.068 0.000 1.038 622 H CA 0.204 56.343 56.048 0.152 0.000 1.351 622 H CB 0.587 30.494 29.762 0.240 0.000 1.464 622 H HN 0.093 nan 8.280 nan 0.000 0.575 626 V N 3.122 123.005 119.914 -0.052 0.000 2.667 626 V HA 0.580 4.700 4.120 0.000 0.000 0.308 626 V C -0.069 176.007 176.094 -0.030 0.000 1.048 626 V CA -0.778 61.505 62.300 -0.029 0.000 0.928 626 V CB 2.333 34.130 31.823 -0.044 0.000 1.004 626 V HN 0.854 nan 8.190 nan 0.000 0.444 627 N N 3.271 121.966 118.700 -0.008 0.000 2.678 627 N HA 0.164 4.904 4.740 0.000 0.000 0.231 627 N C -0.335 175.171 175.510 -0.007 0.000 1.038 627 N CA -0.249 52.802 53.050 0.001 0.000 0.932 627 N CB 0.417 38.930 38.487 0.043 0.000 1.176 627 N HN 0.694 nan 8.380 nan 0.000 0.511 628 K N 3.949 124.327 120.400 -0.036 0.000 2.412 628 K HA 0.220 4.540 4.320 0.000 0.000 0.281 628 K C -2.244 174.356 176.600 0.001 0.000 1.027 628 K CA -1.181 55.085 56.287 -0.036 0.000 0.989 628 K CB 0.626 33.091 32.500 -0.057 0.000 0.935 628 K HN 0.359 nan 8.250 nan 0.000 0.475 629 P HA 0.011 nan 4.420 nan 0.000 0.279 629 P C -0.753 176.563 177.300 0.026 0.000 1.252 629 P CA -0.508 62.606 63.100 0.024 0.000 0.811 629 P CB 1.404 33.105 31.700 0.002 0.000 1.035 630 S N 0.109 115.839 115.700 0.049 0.000 2.562 630 S HA 0.396 4.866 4.470 0.000 0.000 0.281 630 S C 1.397 176.002 174.600 0.010 0.000 1.333 630 S CA 1.164 59.387 58.200 0.039 0.000 1.052 630 S CB -1.182 62.050 63.200 0.053 0.000 0.884 630 S HN 0.881 nan 8.310 nan 0.000 0.506 631 G N 2.430 111.233 108.800 0.005 0.000 2.213 631 G HA2 -0.200 3.760 3.960 0.000 0.000 0.236 631 G HA3 -0.200 3.760 3.960 0.000 0.000 0.236 631 G C -0.249 174.684 174.900 0.055 0.000 0.991 631 G CA 0.190 45.298 45.100 0.012 0.000 0.629 631 G HN 0.974 nan 8.290 nan 0.000 0.517 632 L N 2.142 123.386 121.223 0.036 0.000 2.287 632 L HA 0.768 5.108 4.340 0.000 0.000 0.287 632 L C 0.560 177.476 176.870 0.077 0.000 1.022 632 L CA -0.950 53.924 54.840 0.057 0.000 0.814 632 L CB 1.054 43.093 42.059 -0.034 0.000 1.217 632 L HN 0.173 nan 8.230 nan 0.000 0.420 633 L N 3.966 125.282 121.223 0.155 0.000 2.506 633 L HA 0.077 4.417 4.340 0.000 0.000 0.281 633 L C 1.448 178.319 176.870 0.001 0.000 1.228 633 L CA 0.172 55.036 54.840 0.039 0.000 0.850 633 L CB 0.669 42.719 42.059 -0.015 0.000 1.110 633 L HN 0.817 nan 8.230 nan 0.000 0.496 634 S N 0.863 116.547 115.700 -0.027 0.000 2.395 634 S HA 0.018 4.489 4.470 0.000 0.000 0.225 634 S C 0.244 174.820 174.600 -0.040 0.000 1.027 634 S CA 0.509 58.678 58.200 -0.051 0.000 0.965 634 S CB 0.180 63.332 63.200 -0.080 0.000 0.812 634 S HN 0.532 nan 8.310 nan 0.000 0.482 635 V N -0.758 119.139 119.914 -0.028 0.000 3.102 635 V HA 0.645 4.765 4.120 0.000 0.000 0.312 635 V C -3.017 173.073 176.094 -0.007 0.000 1.135 635 V CA -2.933 59.357 62.300 -0.016 0.000 1.022 635 V CB 1.555 33.368 31.823 -0.016 0.000 1.056 635 V HN -0.104 nan 8.190 nan 0.000 0.436 636 P HA 0.248 nan 4.420 nan 0.000 0.269 636 P C 0.222 177.527 177.300 0.007 0.000 1.209 636 P CA 0.646 63.758 63.100 0.020 0.000 0.776 636 P CB 0.826 32.546 31.700 0.034 0.000 0.876 637 G N 1.586 110.393 108.800 0.010 0.000 2.537 637 G HA2 0.193 4.153 3.960 0.000 0.000 0.297 637 G HA3 0.193 4.153 3.960 0.000 0.000 0.297 637 G C 0.935 175.849 174.900 0.023 0.000 1.310 637 G CA -0.559 44.550 45.100 0.015 0.000 1.027 637 G HN 0.518 nan 8.290 nan 0.000 0.505 638 R N -1.088 119.420 120.500 0.014 0.000 2.064 638 R HA 0.082 4.422 4.340 0.000 0.000 0.228 638 R C 1.028 177.310 176.300 -0.029 0.000 1.144 638 R CA 0.386 56.483 56.100 -0.004 0.000 0.932 638 R CB -0.641 29.653 30.300 -0.010 0.000 0.833 638 R HN 0.397 nan 8.270 nan 0.000 0.429 639 L N 0.767 121.937 121.223 -0.089 0.000 2.482 639 L HA 0.028 4.368 4.340 0.000 0.000 0.273 639 L C 2.138 178.960 176.870 -0.081 0.000 1.228 639 L CA 0.596 55.350 54.840 -0.144 0.000 0.827 639 L CB 0.542 42.396 42.059 -0.341 0.000 1.099 639 L HN 0.512 nan 8.230 nan 0.000 0.494 640 E N 1.516 121.684 120.200 -0.053 0.000 2.077 640 E HA -0.167 4.183 4.350 0.000 0.000 0.193 640 E C 2.002 178.628 176.600 0.044 0.000 0.989 640 E CA 1.412 57.814 56.400 0.004 0.000 0.800 640 E CB -0.909 28.794 29.700 0.006 0.000 0.746 640 E HN 0.841 nan 8.360 nan 0.000 0.452 641 E N 0.146 120.352 120.200 0.010 0.000 2.463 641 E HA -0.130 4.220 4.350 0.000 0.000 0.201 641 E C 1.286 178.113 176.600 0.379 0.000 1.045 641 E CA 1.020 57.498 56.400 0.130 0.000 0.872 641 E CB -0.909 28.835 29.700 0.072 0.000 0.797 641 E HN 0.927 nan 8.360 nan 0.000 0.538 642 H N -2.002 117.096 119.070 0.047 0.000 2.475 642 H HA 0.336 4.892 4.556 0.000 0.000 0.276 642 H C 2.072 177.392 175.328 -0.014 0.000 1.126 642 H CA 0.216 56.222 56.048 -0.069 0.000 1.023 642 H CB 0.969 30.592 29.762 -0.232 0.000 1.669 642 H HN 0.403 nan 8.280 nan 0.000 0.573 643 K N 0.768 121.285 120.400 0.195 0.000 2.186 643 K HA -0.052 4.268 4.320 0.000 0.000 0.202 643 K C 0.757 177.449 176.600 0.153 0.000 1.052 643 K CA 0.824 57.191 56.287 0.133 0.000 0.965 643 K CB -0.106 32.457 32.500 0.105 0.000 0.746 643 K HN 0.209 nan 8.250 nan 0.000 0.457 644 D N 1.410 121.947 120.400 0.228 0.000 2.502 644 D HA 0.195 4.835 4.640 0.000 0.000 0.249 644 D C -0.026 176.379 176.300 0.176 0.000 1.188 644 D CA 1.149 55.246 54.000 0.162 0.000 0.890 644 D CB 0.227 41.090 40.800 0.105 0.000 1.140 644 D HN 0.522 nan 8.370 nan 0.000 0.505 645 S N 1.407 117.126 115.700 0.032 0.000 2.672 645 S HA 0.463 4.933 4.470 0.000 0.000 0.271 645 S C -0.352 174.189 174.600 -0.099 0.000 1.171 645 S CA -1.030 57.173 58.200 0.005 0.000 0.817 645 S CB 0.343 63.557 63.200 0.022 0.000 1.150 645 S HN 0.173 nan 8.310 nan 0.000 0.478 649 R N 1.166 121.632 120.500 -0.056 0.000 2.062 649 R HA 0.418 4.758 4.340 0.000 0.000 0.229 649 R C 2.271 178.647 176.300 0.126 0.000 1.128 649 R CA 1.743 57.721 56.100 -0.205 0.000 0.960 649 R CB -0.535 29.342 30.300 -0.705 0.000 0.855 649 R HN 0.570 nan 8.270 nan 0.000 0.432 650 I N 0.439 121.054 120.570 0.074 0.000 2.163 650 I HA -0.288 3.882 4.170 0.000 0.000 0.240 650 I C 2.021 178.309 176.117 0.285 0.000 1.081 650 I CA 1.378 62.791 61.300 0.188 0.000 1.353 650 I CB -0.355 37.691 38.000 0.076 0.000 1.054 650 I HN 0.279 nan 8.210 nan 0.000 0.407 651 Q N 0.287 120.205 119.800 0.196 0.000 2.376 651 Q HA -0.255 4.085 4.340 0.000 0.000 0.211 651 Q C 2.138 178.247 176.000 0.181 0.000 0.986 651 Q CA 1.010 56.923 55.803 0.182 0.000 0.886 651 Q CB -0.390 28.420 28.738 0.120 0.000 0.927 651 Q HN 0.413 nan 8.270 nan 0.000 0.457 652 R N 0.772 121.413 120.500 0.234 0.000 2.159 652 R HA -0.167 4.173 4.340 0.000 0.000 0.237 652 R C 0.510 176.882 176.300 0.119 0.000 1.131 652 R CA 1.581 57.803 56.100 0.203 0.000 0.982 652 R CB 0.267 30.765 30.300 0.330 0.000 0.868 652 R HN 0.310 nan 8.270 nan 0.000 0.453 653 D N -1.848 118.645 120.400 0.156 0.000 2.473 653 D HA 0.021 4.661 4.640 0.000 0.000 0.230 653 D C -0.462 175.621 176.300 -0.362 0.000 1.097 653 D CA 0.381 54.334 54.000 -0.078 0.000 0.861 653 D CB 0.586 41.385 40.800 -0.002 0.000 1.114 653 D HN 0.156 nan 8.370 nan 0.000 0.500 654 Y N 0.158 120.504 120.300 0.077 0.000 2.662 654 Y HA 0.299 4.849 4.550 0.000 0.000 0.358 654 Y C -1.979 173.952 175.900 0.051 0.000 1.041 654 Y CA -2.040 56.094 58.100 0.057 0.000 1.184 654 Y CB 1.570 40.065 38.460 0.058 0.000 1.114 654 Y HN -0.183 nan 8.280 nan 0.000 0.650 655 P HA -0.247 nan 4.420 nan 0.000 0.217 655 P C 1.819 179.174 177.300 0.092 0.000 1.148 655 P CA 2.468 65.622 63.100 0.091 0.000 0.828 655 P CB 0.356 32.086 31.700 0.050 0.000 0.783 656 Q N -0.590 119.271 119.800 0.101 0.000 2.500 656 Q HA 0.163 4.503 4.340 0.000 0.000 0.213 656 Q C 1.264 177.315 176.000 0.085 0.000 0.974 656 Q CA 1.072 56.925 55.803 0.083 0.000 0.918 656 Q CB -1.501 27.285 28.738 0.080 0.000 0.980 656 Q HN 0.402 nan 8.270 nan 0.000 0.505 657 A N 1.088 123.974 122.820 0.111 0.000 2.511 657 A HA 0.443 4.763 4.320 0.000 0.000 0.242 657 A C -0.059 177.559 177.584 0.056 0.000 1.069 657 A CA 0.068 52.155 52.037 0.082 0.000 0.763 657 A CB 0.454 19.512 19.000 0.096 0.000 1.001 657 A HN 0.366 nan 8.150 nan 0.000 0.498 658 E N 0.974 121.197 120.200 0.040 0.000 2.304 658 E HA 0.323 4.673 4.350 0.000 0.000 0.277 658 E C -0.652 175.962 176.600 0.024 0.000 0.898 658 E CA -0.245 56.173 56.400 0.031 0.000 0.764 658 E CB 2.022 31.740 29.700 0.031 0.000 1.216 658 E HN 0.770 nan 8.360 nan 0.000 0.419 659 S N 0.315 116.025 115.700 0.017 0.000 2.585 659 S HA 0.249 4.719 4.470 0.000 0.000 0.273 659 S C 1.075 175.681 174.600 0.010 0.000 1.339 659 S CA -0.233 57.977 58.200 0.017 0.000 1.028 659 S CB 1.167 64.367 63.200 -0.000 0.000 0.906 659 S HN 0.409 nan 8.310 nan 0.000 0.528 660 V N -1.494 118.430 119.914 0.016 0.000 3.548 660 V HA 0.430 4.550 4.120 0.000 0.000 0.279 660 V C 0.165 176.106 176.094 -0.254 0.000 1.446 660 V CA 0.621 62.889 62.300 -0.053 0.000 1.023 660 V CB -1.905 29.931 31.823 0.022 0.000 0.820 660 V HN 1.178 nan 8.190 nan 0.000 0.438 661 H N -0.616 118.225 119.070 -0.383 0.000 2.932 661 H HA 0.843 5.399 4.556 0.000 0.000 0.307 661 H C -1.188 173.998 175.328 -0.237 0.000 1.391 661 H CA -1.435 54.317 56.048 -0.494 0.000 1.130 661 H CB 1.360 30.566 29.762 -0.926 0.000 1.836 661 H HN 0.136 nan 8.280 nan 0.000 0.522 662 R N 0.561 120.886 120.500 -0.292 0.000 2.668 662 R HA 0.452 4.792 4.340 0.000 0.000 0.272 662 R C -1.810 174.360 176.300 -0.216 0.000 1.019 662 R CA -1.023 54.926 56.100 -0.253 0.000 0.894 662 R CB 2.205 32.435 30.300 -0.117 0.000 1.228 662 R HN 0.254 nan 8.270 nan 0.000 0.460 663 L N 1.330 122.453 121.223 -0.167 0.000 2.334 663 L HA 0.363 4.703 4.340 0.000 0.000 0.272 663 L C 0.110 176.972 176.870 -0.014 0.000 1.020 663 L CA -0.374 54.425 54.840 -0.068 0.000 0.812 663 L CB 1.211 43.227 42.059 -0.071 0.000 1.264 663 L HN 0.516 nan 8.230 nan 0.000 0.439 667 T N 2.023 116.585 114.554 0.013 0.000 2.904 667 T HA 0.557 4.907 4.350 0.000 0.000 0.290 667 T C 0.414 175.162 174.700 0.080 0.000 1.018 667 T CA 0.568 62.715 62.100 0.078 0.000 1.075 667 T CB 1.315 70.249 68.868 0.110 0.000 0.986 667 T HN 0.926 nan 8.240 nan 0.000 0.523 668 S N 0.279 116.060 115.700 0.135 0.000 2.638 668 S HA 0.973 5.443 4.470 0.000 0.000 0.302 668 S C 0.048 174.602 174.600 -0.076 0.000 1.096 668 S CA -0.097 58.176 58.200 0.121 0.000 0.953 668 S CB 1.875 65.242 63.200 0.279 0.000 1.107 668 S HN 1.452 nan 8.310 nan 0.000 0.503 669 G N -0.375 108.318 108.800 -0.177 0.000 2.316 669 G HA2 0.154 4.114 3.960 0.000 0.000 0.349 669 G HA3 0.154 4.114 3.960 0.000 0.000 0.349 669 G C -1.119 173.610 174.900 -0.284 0.000 1.274 669 G CA -0.470 44.296 45.100 -0.558 0.000 1.018 669 G HN 1.462 nan 8.290 nan 0.000 0.486 670 V N 0.995 120.724 119.914 -0.308 0.000 2.529 670 V HA 0.488 4.608 4.120 0.000 0.000 0.292 670 V C 0.806 176.836 176.094 -0.107 0.000 1.028 670 V CA 0.622 62.830 62.300 -0.154 0.000 1.074 670 V CB 0.853 32.613 31.823 -0.106 0.000 0.958 670 V HN 0.854 nan 8.190 nan 0.000 0.481 671 I N 5.286 125.820 120.570 -0.059 0.000 2.607 671 I HA 0.564 4.734 4.170 0.000 0.000 0.290 671 I C -1.015 175.167 176.117 0.110 0.000 1.129 671 I CA -0.642 60.668 61.300 0.017 0.000 1.042 671 I CB 2.119 40.026 38.000 -0.156 0.000 1.242 671 I HN 0.449 nan 8.210 nan 0.000 0.421 672 V N 8.086 128.216 119.914 0.360 0.000 2.481 672 V HA 0.634 4.754 4.120 0.000 0.000 0.286 672 V C -0.903 175.222 176.094 0.053 0.000 1.042 672 V CA -0.067 62.237 62.300 0.006 0.000 0.928 672 V CB 1.849 33.561 31.823 -0.186 0.000 0.986 672 V HN 0.511 nan 8.190 nan 0.000 0.462 673 V N 6.253 126.154 119.914 -0.022 0.000 2.588 673 V HA 0.726 4.846 4.120 0.000 0.000 0.304 673 V C 0.335 176.420 176.094 -0.016 0.000 1.042 673 V CA -0.444 61.854 62.300 -0.003 0.000 0.877 673 V CB 1.607 33.421 31.823 -0.015 0.000 0.996 673 V HN 1.126 nan 8.190 nan 0.000 0.425 674 A N 4.257 127.080 122.820 0.005 0.000 2.363 674 A HA 0.658 4.978 4.320 0.000 0.000 0.270 674 A C 0.627 178.225 177.584 0.023 0.000 1.121 674 A CA -0.205 51.842 52.037 0.017 0.000 0.800 674 A CB 0.338 19.355 19.000 0.029 0.000 1.052 674 A HN 0.924 nan 8.150 nan 0.000 0.493 675 L N 1.531 122.772 121.223 0.030 0.000 2.513 675 L HA 0.127 4.467 4.340 0.000 0.000 0.222 675 L C 1.094 177.994 176.870 0.050 0.000 1.096 675 L CA 0.905 55.767 54.840 0.037 0.000 0.857 675 L CB -0.014 42.055 42.059 0.017 0.000 1.026 675 L HN 0.896 nan 8.230 nan 0.000 0.469 676 T N -4.990 109.586 114.554 0.036 0.000 2.907 676 T HA 0.279 4.629 4.350 0.000 0.000 0.292 676 T C 0.484 175.205 174.700 0.035 0.000 1.043 676 T CA -0.752 61.363 62.100 0.025 0.000 1.003 676 T CB 2.735 71.595 68.868 -0.013 0.000 1.084 676 T HN -0.256 nan 8.240 nan 0.000 0.483 677 K N 1.531 121.950 120.400 0.031 0.000 2.113 677 K HA 0.023 4.343 4.320 0.000 0.000 0.208 677 K C 2.302 178.923 176.600 0.035 0.000 1.047 677 K CA 1.982 58.288 56.287 0.031 0.000 0.928 677 K CB -1.028 31.488 32.500 0.026 0.000 0.716 677 K HN 0.779 nan 8.250 nan 0.000 0.446 678 A N 0.131 122.974 122.820 0.039 0.000 1.898 678 A HA -0.028 4.292 4.320 0.000 0.000 0.216 678 A C 2.328 179.949 177.584 0.062 0.000 1.181 678 A CA 1.898 53.964 52.037 0.048 0.000 0.620 678 A CB -0.911 18.120 19.000 0.053 0.000 0.819 678 A HN 0.382 nan 8.150 nan 0.000 0.442 679 A N -0.427 122.441 122.820 0.080 0.000 1.930 679 A HA -0.147 4.173 4.320 0.000 0.000 0.217 679 A C 2.027 179.643 177.584 0.052 0.000 1.175 679 A CA 1.659 53.746 52.037 0.084 0.000 0.627 679 A CB -0.510 18.556 19.000 0.110 0.000 0.815 679 A HN 0.660 nan 8.150 nan 0.000 0.443 680 E N 0.081 120.309 120.200 0.047 0.000 2.023 680 E HA -0.264 4.086 4.350 0.000 0.000 0.196 680 E C 2.258 178.885 176.600 0.045 0.000 1.003 680 E CA 1.503 57.928 56.400 0.042 0.000 0.809 680 E CB -0.165 29.556 29.700 0.036 0.000 0.755 680 E HN 0.619 nan 8.360 nan 0.000 0.449 681 R N 0.184 120.707 120.500 0.040 0.000 2.091 681 R HA -0.195 4.145 4.340 0.000 0.000 0.238 681 R C 2.491 178.815 176.300 0.039 0.000 1.136 681 R CA 1.659 57.781 56.100 0.037 0.000 0.959 681 R CB -0.335 29.983 30.300 0.030 0.000 0.856 681 R HN 0.181 nan 8.270 nan 0.000 0.437 682 E N 1.249 121.471 120.200 0.036 0.000 2.072 682 E HA -0.114 4.237 4.350 0.000 0.000 0.191 682 E C 1.822 178.437 176.600 0.025 0.000 0.985 682 E CA 1.206 57.622 56.400 0.026 0.000 0.801 682 E CB -0.183 29.530 29.700 0.023 0.000 0.750 682 E HN 0.281 nan 8.360 nan 0.000 0.452 683 L N 0.217 121.465 121.223 0.040 0.000 2.027 683 L HA -0.096 4.244 4.340 0.000 0.000 0.206 683 L C 2.545 179.525 176.870 0.185 0.000 1.074 683 L CA 1.471 56.350 54.840 0.064 0.000 0.745 683 L CB -0.374 41.732 42.059 0.079 0.000 0.898 683 L HN 0.078 nan 8.230 nan 0.000 0.433 684 K N -0.349 120.152 120.400 0.167 0.000 2.281 684 K HA -0.219 4.101 4.320 0.000 0.000 0.203 684 K C 2.198 178.891 176.600 0.156 0.000 1.046 684 K CA 1.004 57.401 56.287 0.184 0.000 0.938 684 K CB -0.129 32.422 32.500 0.085 0.000 0.737 684 K HN 0.220 nan 8.250 nan 0.000 0.458 685 R N 1.338 121.893 120.500 0.092 0.000 2.062 685 R HA -0.124 4.216 4.340 0.000 0.000 0.229 685 R C 1.992 178.313 176.300 0.035 0.000 1.128 685 R CA 1.326 57.459 56.100 0.054 0.000 0.960 685 R CB 0.032 30.348 30.300 0.026 0.000 0.855 685 R HN 0.241 nan 8.270 nan 0.000 0.432 686 Q N -0.415 119.378 119.800 -0.012 0.000 2.077 686 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 686 Q C 2.006 177.915 176.000 -0.151 0.000 0.989 686 Q CA 2.065 57.792 55.803 -0.127 0.000 0.853 686 Q CB -0.233 28.348 28.738 -0.261 0.000 0.907 686 Q HN 0.334 nan 8.270 nan 0.000 0.418 687 F N 0.467 120.398 119.950 -0.032 0.000 2.134 687 F HA -0.164 4.363 4.527 0.000 0.000 0.299 687 F C 2.631 178.429 175.800 -0.004 0.000 1.097 687 F CA 1.217 59.206 58.000 -0.019 0.000 1.264 687 F CB -0.205 38.783 39.000 -0.018 0.000 1.001 687 F HN 0.005 nan 8.300 nan 0.000 0.479 688 R N 0.626 121.236 120.500 0.183 0.000 2.091 688 R HA -0.168 4.172 4.340 0.000 0.000 0.238 688 R C 1.400 177.736 176.300 0.060 0.000 1.136 688 R CA 1.630 57.792 56.100 0.102 0.000 0.959 688 R CB -0.159 30.187 30.300 0.076 0.000 0.856 688 R HN 0.146 nan 8.270 nan 0.000 0.437 689 E N -0.040 120.181 120.200 0.034 0.000 2.476 689 E HA 0.003 4.353 4.350 0.000 0.000 0.191 689 E C 0.368 176.967 176.600 -0.001 0.000 1.064 689 E CA 0.778 57.183 56.400 0.010 0.000 0.866 689 E CB 0.288 29.984 29.700 -0.006 0.000 0.952 689 E HN 0.413 nan 8.360 nan 0.000 0.492 690 R N 1.295 121.800 120.500 0.008 0.000 3.416 690 R HA -0.280 4.060 4.340 0.000 0.000 0.263 690 R C 0.938 177.209 176.300 -0.048 0.000 1.053 690 R CA 1.641 57.741 56.100 -0.000 0.000 0.705 690 R CB -3.534 26.779 30.300 0.022 0.000 1.124 690 R HN 0.468 nan 8.270 nan 0.000 0.444 691 E N 0.057 120.193 120.200 -0.106 0.000 2.075 691 E HA 0.043 4.393 4.350 0.000 0.000 0.190 691 E C -1.208 175.296 176.600 -0.159 0.000 0.969 691 E CA 0.171 56.500 56.400 -0.118 0.000 0.815 691 E CB -0.170 29.456 29.700 -0.122 0.000 0.776 691 E HN 0.781 nan 8.360 nan 0.000 0.457 692 P HA 0.001 nan 4.420 nan 0.000 0.268 692 P C -0.915 176.305 177.300 -0.132 0.000 1.208 692 P CA 0.622 63.545 63.100 -0.295 0.000 0.777 692 P CB 0.634 31.936 31.700 -0.663 0.000 0.875 693 K N 2.216 122.578 120.400 -0.065 0.000 2.358 693 K HA 0.386 4.706 4.320 0.000 0.000 0.260 693 K C -0.135 176.495 176.600 0.050 0.000 0.956 693 K CA -0.665 55.624 56.287 0.003 0.000 0.834 693 K CB 1.853 34.353 32.500 0.000 0.000 1.102 693 K HN 0.307 nan 8.250 nan 0.000 0.431 694 K N 2.057 122.522 120.400 0.109 0.000 2.207 694 K HA 0.288 4.608 4.320 0.000 0.000 0.255 694 K C -0.901 175.813 176.600 0.189 0.000 0.941 694 K CA -0.779 55.612 56.287 0.174 0.000 0.825 694 K CB 2.079 34.768 32.500 0.315 0.000 1.119 694 K HN 0.413 nan 8.250 nan 0.000 0.430 695 Q N 2.621 122.505 119.800 0.141 0.000 2.285 695 Q HA 0.323 4.663 4.340 0.000 0.000 0.269 695 Q C -1.753 174.302 176.000 0.091 0.000 1.030 695 Q CA -0.670 55.226 55.803 0.155 0.000 0.788 695 Q CB 1.136 29.919 28.738 0.075 0.000 1.266 695 Q HN 0.542 nan 8.270 nan 0.000 0.438 696 Y N 0.799 121.135 120.300 0.060 0.000 2.587 696 Y HA 0.706 5.256 4.550 0.000 0.000 0.337 696 Y C -0.560 175.401 175.900 0.103 0.000 1.065 696 Y CA -0.822 57.323 58.100 0.076 0.000 1.126 696 Y CB 2.156 40.661 38.460 0.075 0.000 1.279 696 Y HN 0.430 nan 8.280 nan 0.000 0.489 697 V N 1.275 121.366 119.914 0.295 0.000 2.823 697 V HA 0.973 5.093 4.120 0.000 0.000 0.312 697 V C -1.216 175.108 176.094 0.383 0.000 1.072 697 V CA -0.488 61.961 62.300 0.247 0.000 0.937 697 V CB 1.502 33.404 31.823 0.133 0.000 1.013 697 V HN 0.975 nan 8.190 nan 0.000 0.430 698 A N 5.845 128.864 122.820 0.332 0.000 2.610 698 A HA 0.855 5.175 4.320 0.000 0.000 0.291 698 A C -1.186 176.516 177.584 0.195 0.000 1.086 698 A CA -0.875 51.352 52.037 0.318 0.000 0.677 698 A CB 1.770 20.883 19.000 0.189 0.000 1.278 698 A HN 0.766 nan 8.150 nan 0.000 0.414 699 R N 0.329 120.868 120.500 0.065 0.000 2.343 699 R HA 0.569 4.909 4.340 0.000 0.000 0.320 699 R C -0.496 175.825 176.300 0.036 0.000 0.956 699 R CA -0.512 55.609 56.100 0.035 0.000 0.836 699 R CB 1.761 32.054 30.300 -0.012 0.000 1.151 699 R HN 0.831 nan 8.270 nan 0.000 0.450 700 V N -0.301 119.655 119.914 0.070 0.000 2.994 700 V HA 0.553 4.673 4.120 0.000 0.000 0.318 700 V C -0.220 176.007 176.094 0.222 0.000 1.085 700 V CA -1.170 61.213 62.300 0.138 0.000 0.998 700 V CB 2.129 34.025 31.823 0.122 0.000 1.063 700 V HN 0.801 nan 8.190 nan 0.000 0.447 701 W N 3.034 124.387 121.300 0.088 0.000 2.287 701 W HA 0.543 5.203 4.660 0.000 0.000 0.313 701 W C 0.521 177.137 176.519 0.162 0.000 1.267 701 W CA 1.252 58.645 57.345 0.080 0.000 1.201 701 W CB 0.635 30.106 29.460 0.018 0.000 1.196 701 W HN 1.467 nan 8.180 nan 0.000 0.536 702 G N 4.011 112.481 108.800 -0.549 0.000 2.725 702 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 702 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 702 G C -1.293 173.777 174.900 0.284 0.000 1.357 702 G CA -0.619 44.306 45.100 -0.292 0.000 0.866 702 G HN 0.867 nan 8.290 nan 0.000 0.548 703 H N 1.415 120.612 119.070 0.211 0.000 2.736 703 H HA 0.364 4.920 4.556 0.000 0.000 0.271 703 H C -2.018 173.452 175.328 0.237 0.000 1.184 703 H CA -1.426 54.789 56.048 0.279 0.000 1.378 703 H CB 1.415 31.382 29.762 0.342 0.000 1.428 703 H HN 0.475 nan 8.280 nan 0.000 0.500 704 P HA -0.076 nan 4.420 nan 0.000 0.265 704 P C -0.192 177.132 177.300 0.039 0.000 1.187 704 P CA 0.295 63.040 63.100 -0.591 0.000 0.766 704 P CB 1.380 32.567 31.700 -0.855 0.000 0.820 705 S N 2.262 118.007 115.700 0.074 0.000 2.572 705 S HA 0.507 4.977 4.470 0.000 0.000 0.274 705 S C -2.566 172.127 174.600 0.154 0.000 1.150 705 S CA -1.152 57.140 58.200 0.153 0.000 0.944 705 S CB 0.625 63.903 63.200 0.131 0.000 1.071 705 S HN 0.367 nan 8.310 nan 0.000 0.479 706 P HA 0.276 nan 4.420 nan 0.000 0.270 706 P C 0.764 178.218 177.300 0.258 0.000 1.223 706 P CA -0.353 62.849 63.100 0.170 0.000 0.785 706 P CB 0.513 32.282 31.700 0.116 0.000 0.923 707 A N 0.616 123.568 122.820 0.219 0.000 2.070 707 A HA -0.114 4.206 4.320 0.000 0.000 0.220 707 A C 1.023 178.714 177.584 0.178 0.000 1.159 707 A CA 1.229 53.427 52.037 0.268 0.000 0.656 707 A CB -0.490 18.664 19.000 0.255 0.000 0.800 707 A HN 0.783 nan 8.150 nan 0.000 0.453 708 E N -2.108 118.103 120.200 0.019 0.000 2.308 708 E HA 0.527 4.877 4.350 0.000 0.000 0.275 708 E C -0.324 175.963 176.600 -0.521 0.000 0.890 708 E CA -0.098 56.121 56.400 -0.302 0.000 0.754 708 E CB 1.579 31.181 29.700 -0.163 0.000 1.207 708 E HN 0.324 nan 8.360 nan 0.000 0.426 709 G N 1.949 110.038 108.800 -1.184 0.000 2.490 709 G HA2 0.472 4.432 3.960 0.000 0.000 0.308 709 G HA3 0.472 4.432 3.960 0.000 0.000 0.308 709 G C -2.150 172.415 174.900 -0.558 0.000 1.286 709 G CA -0.638 44.044 45.100 -0.697 0.000 0.825 709 G HN 0.482 nan 8.290 nan 0.000 0.479 710 L N 0.048 121.219 121.223 -0.088 0.000 2.436 710 L HA 0.809 5.149 4.340 0.000 0.000 0.268 710 L C -1.052 175.902 176.870 0.140 0.000 0.974 710 L CA -0.834 54.033 54.840 0.045 0.000 0.826 710 L CB 2.199 44.261 42.059 0.006 0.000 1.291 710 L HN 0.440 nan 8.230 nan 0.000 0.406 711 V N 4.079 124.079 119.914 0.143 0.000 2.328 711 V HA 0.426 4.546 4.120 0.000 0.000 0.278 711 V C -0.869 175.139 176.094 -0.144 0.000 1.021 711 V CA -0.367 61.913 62.300 -0.033 0.000 0.838 711 V CB 1.206 32.951 31.823 -0.131 0.000 0.999 711 V HN 0.754 nan 8.190 nan 0.000 0.447 712 D N 5.916 126.239 120.400 -0.129 0.000 2.438 712 D HA 0.488 5.128 4.640 0.000 0.000 0.257 712 D C -0.908 175.316 176.300 -0.126 0.000 1.148 712 D CA -0.091 53.865 54.000 -0.073 0.000 0.902 712 D CB 0.626 41.429 40.800 0.004 0.000 1.062 712 D HN 0.400 nan 8.370 nan 0.000 0.518 713 L N 4.638 125.738 121.223 -0.205 0.000 2.439 713 L HA 0.465 4.805 4.340 0.000 0.000 0.270 713 L C -2.245 174.559 176.870 -0.111 0.000 0.972 713 L CA -1.974 52.734 54.840 -0.221 0.000 0.836 713 L CB 2.633 44.520 42.059 -0.286 0.000 1.255 713 L HN 0.138 nan 8.230 nan 0.000 0.404 714 P HA 0.146 nan 4.420 nan 0.000 0.266 714 P C -1.117 176.112 177.300 -0.118 0.000 1.195 714 P CA 0.148 63.159 63.100 -0.149 0.000 0.768 714 P CB 1.111 32.690 31.700 -0.201 0.000 0.838 715 L N 2.967 124.161 121.223 -0.049 0.000 2.371 715 L HA 0.690 5.030 4.340 0.000 0.000 0.262 715 L C -0.082 176.771 176.870 -0.029 0.000 1.006 715 L CA -1.040 53.778 54.840 -0.036 0.000 0.818 715 L CB 2.116 44.157 42.059 -0.030 0.000 1.354 715 L HN 0.296 nan 8.230 nan 0.000 0.415 716 I N 0.306 120.865 120.570 -0.018 0.000 2.908 716 I HA 0.357 4.527 4.170 0.000 0.000 0.300 716 I C -0.779 175.342 176.117 0.007 0.000 1.385 716 I CA -0.468 60.828 61.300 -0.005 0.000 1.004 716 I CB 1.910 39.912 38.000 0.005 0.000 1.309 716 I HN 0.741 nan 8.210 nan 0.000 0.449 717 C N 4.138 123.451 119.300 0.021 0.000 2.676 717 C HA 0.305 4.765 4.460 0.000 0.000 0.416 717 C C 0.266 175.302 174.990 0.076 0.000 1.299 717 C CA -0.109 58.933 59.018 0.040 0.000 2.048 717 C CB -0.369 27.434 27.740 0.106 0.000 2.713 717 C HN 0.772 nan 8.230 nan 0.000 0.624 718 D N 4.791 125.217 120.400 0.044 0.000 2.557 718 D HA 0.031 4.671 4.640 0.000 0.000 0.236 718 D C 1.077 177.407 176.300 0.051 0.000 1.154 718 D CA -0.389 53.641 54.000 0.049 0.000 0.985 718 D CB -0.139 40.663 40.800 0.003 0.000 1.010 718 D HN 0.908 nan 8.370 nan 0.000 0.516 719 W N 3.587 124.854 121.300 -0.055 0.000 2.277 719 W HA -0.237 4.423 4.660 0.000 0.000 0.327 719 W C -1.034 175.452 176.519 -0.056 0.000 1.284 719 W CA 1.691 59.002 57.345 -0.056 0.000 1.277 719 W CB -1.081 28.353 29.460 -0.043 0.000 1.141 719 W HN 0.420 nan 8.180 nan 0.000 0.482 720 P HA -0.151 nan 4.420 nan 0.000 0.221 720 P C 0.542 177.732 177.300 -0.183 0.000 1.145 720 P CA 1.591 64.641 63.100 -0.084 0.000 0.795 720 P CB -0.300 31.406 31.700 0.010 0.000 0.775 721 N N -0.106 118.484 118.700 -0.183 0.000 2.275 721 N HA 0.063 4.803 4.740 0.000 0.000 0.236 721 N C 0.467 175.793 175.510 -0.306 0.000 1.154 721 N CA -0.195 52.725 53.050 -0.217 0.000 0.866 721 N CB 0.175 38.565 38.487 -0.162 0.000 1.093 721 N HN 0.371 nan 8.380 nan 0.000 0.515 722 R N 1.230 121.489 120.500 -0.402 0.000 2.697 722 R HA 0.101 4.441 4.340 0.000 0.000 0.265 722 R C -1.573 174.488 176.300 -0.398 0.000 1.009 722 R CA -0.489 55.344 56.100 -0.446 0.000 1.099 722 R CB -0.265 29.600 30.300 -0.725 0.000 0.965 722 R HN -0.066 nan 8.270 nan 0.000 0.428 723 P HA 0.027 nan 4.420 nan 0.000 0.255 723 P C -0.653 176.433 177.300 -0.356 0.000 1.301 723 P CA 0.178 63.090 63.100 -0.315 0.000 0.817 723 P CB 0.334 31.945 31.700 -0.150 0.000 1.259 724 K N 0.673 120.825 120.400 -0.413 0.000 2.380 724 K HA 0.117 4.437 4.320 0.000 0.000 0.267 724 K C 0.745 177.308 176.600 -0.061 0.000 0.990 724 K CA 0.076 56.211 56.287 -0.253 0.000 0.946 724 K CB 0.355 32.628 32.500 -0.379 0.000 0.937 724 K HN 0.128 nan 8.250 nan 0.000 0.491 725 Q N 1.634 121.539 119.800 0.175 0.000 2.378 725 Q HA 0.429 4.769 4.340 0.000 0.000 0.276 725 Q C -0.677 175.413 176.000 0.149 0.000 1.083 725 Q CA -0.719 55.138 55.803 0.089 0.000 0.856 725 Q CB 2.189 30.939 28.738 0.020 0.000 1.383 725 Q HN 0.638 nan 8.270 nan 0.000 0.458 726 K N -2.410 118.031 120.400 0.068 0.000 2.556 726 K HA 0.598 4.918 4.320 0.000 0.000 0.274 726 K C -0.626 175.987 176.600 0.020 0.000 0.966 726 K CA -0.971 55.355 56.287 0.065 0.000 0.865 726 K CB 1.293 33.830 32.500 0.062 0.000 1.444 726 K HN 0.313 nan 8.250 nan 0.000 0.433 727 V N -1.224 118.696 119.914 0.011 0.000 2.432 727 V HA 0.533 4.654 4.120 0.000 0.000 0.271 727 V C -0.451 175.617 176.094 -0.043 0.000 1.046 727 V CA -0.537 61.733 62.300 -0.050 0.000 0.945 727 V CB 0.476 32.262 31.823 -0.061 0.000 0.992 727 V HN 0.846 nan 8.190 nan 0.000 0.471 728 C N 5.685 124.930 119.300 -0.093 0.000 2.679 728 C HA 0.566 5.026 4.460 0.000 0.000 0.354 728 C C 0.691 175.667 174.990 -0.022 0.000 1.067 728 C CA -0.571 58.446 59.018 -0.003 0.000 1.317 728 C CB 0.104 27.861 27.740 0.028 0.000 1.843 728 C HN 0.935 nan 8.230 nan 0.000 0.459 729 Y N 2.596 122.908 120.300 0.020 0.000 2.421 729 Y HA 0.011 4.561 4.550 0.000 0.000 0.292 729 Y C 2.204 178.112 175.900 0.014 0.000 1.136 729 Y CA 1.941 60.051 58.100 0.017 0.000 1.255 729 Y CB -0.399 38.069 38.460 0.014 0.000 0.991 729 Y HN 0.844 nan 8.280 nan 0.000 0.552 730 E N 0.478 120.780 120.200 0.170 0.000 1.993 730 E HA -0.163 4.187 4.350 0.000 0.000 0.198 730 E C 1.693 178.330 176.600 0.062 0.000 0.999 730 E CA 1.628 58.086 56.400 0.096 0.000 0.850 730 E CB -1.518 28.226 29.700 0.074 0.000 0.796 730 E HN 0.402 nan 8.360 nan 0.000 0.482 731 T N -0.765 113.815 114.554 0.043 0.000 3.953 731 T HA 0.412 4.762 4.350 0.000 0.000 0.236 731 T C 1.459 176.167 174.700 0.014 0.000 0.861 731 T CA 0.377 62.491 62.100 0.022 0.000 0.909 731 T CB -0.862 68.015 68.868 0.015 0.000 1.240 731 T HN 0.757 nan 8.240 nan 0.000 0.683 732 G N 2.208 111.021 108.800 0.022 0.000 4.023 732 G HA2 -0.346 3.614 3.960 0.000 0.000 0.346 732 G HA3 -0.346 3.614 3.960 0.000 0.000 0.346 732 G C 0.279 175.170 174.900 -0.015 0.000 0.853 732 G CA 0.914 46.015 45.100 0.003 0.000 0.712 732 G HN 1.100 nan 8.290 nan 0.000 1.461 733 K N -1.135 119.262 120.400 -0.006 0.000 4.522 733 K HA -0.107 4.213 4.320 0.000 0.000 0.478 733 K C -2.580 174.014 176.600 -0.009 0.000 1.162 733 K CA 0.430 56.713 56.287 -0.006 0.000 1.206 733 K CB -1.105 31.388 32.500 -0.011 0.000 1.680 733 K HN 0.482 nan 8.250 nan 0.000 0.407 734 P HA 0.228 nan 4.420 nan 0.000 0.269 734 P C -0.844 176.472 177.300 0.027 0.000 1.209 734 P CA 0.098 63.204 63.100 0.010 0.000 0.776 734 P CB 1.442 33.154 31.700 0.020 0.000 0.876 735 A N 2.218 125.075 122.820 0.061 0.000 2.540 735 A HA 0.522 4.842 4.320 0.000 0.000 0.297 735 A C -1.130 176.575 177.584 0.201 0.000 1.056 735 A CA -0.598 51.492 52.037 0.088 0.000 0.700 735 A CB 1.575 20.594 19.000 0.031 0.000 1.280 735 A HN 0.516 nan 8.150 nan 0.000 0.398 736 Q N 0.756 120.656 119.800 0.167 0.000 2.377 736 Q HA 0.797 5.137 4.340 0.000 0.000 0.271 736 Q C -1.111 175.007 176.000 0.197 0.000 1.077 736 Q CA -0.658 55.262 55.803 0.195 0.000 0.820 736 Q CB 1.791 30.588 28.738 0.099 0.000 1.347 736 Q HN 0.517 nan 8.270 nan 0.000 0.444 737 T N 1.185 115.888 114.554 0.249 0.000 2.928 737 T HA 0.361 4.711 4.350 0.000 0.000 0.296 737 T C -0.856 173.955 174.700 0.186 0.000 1.000 737 T CA -0.643 61.587 62.100 0.217 0.000 0.989 737 T CB 1.473 70.538 68.868 0.329 0.000 1.005 737 T HN 0.408 nan 8.240 nan 0.000 0.442 738 E N 2.256 122.531 120.200 0.125 0.000 2.197 738 E HA 0.483 4.833 4.350 0.000 0.000 0.281 738 E C -1.063 175.605 176.600 0.114 0.000 0.995 738 E CA -0.761 55.676 56.400 0.063 0.000 0.808 738 E CB 1.233 30.942 29.700 0.016 0.000 1.093 738 E HN 0.677 nan 8.360 nan 0.000 0.394 739 Y N 0.016 120.334 120.300 0.031 0.000 2.570 739 Y HA 0.665 5.216 4.550 0.000 0.000 0.345 739 Y C -0.774 175.129 175.900 0.005 0.000 1.014 739 Y CA -1.259 56.853 58.100 0.020 0.000 1.063 739 Y CB 1.604 40.071 38.460 0.010 0.000 1.272 739 Y HN 0.407 nan 8.280 nan 0.000 0.477 740 E N 1.984 122.284 120.200 0.165 0.000 2.343 740 E HA 0.443 4.793 4.350 0.000 0.000 0.288 740 E C -2.100 174.547 176.600 0.078 0.000 0.907 740 E CA -0.770 55.667 56.400 0.061 0.000 0.792 740 E CB 2.236 31.935 29.700 -0.002 0.000 1.275 740 E HN 0.720 nan 8.360 nan 0.000 0.402 741 V N 5.155 125.092 119.914 0.039 0.000 2.427 741 V HA 0.066 4.186 4.120 0.000 0.000 0.268 741 V C 1.246 177.269 176.094 -0.119 0.000 1.046 741 V CA -0.044 62.172 62.300 -0.140 0.000 0.970 741 V CB 0.841 32.417 31.823 -0.411 0.000 1.001 741 V HN 0.654 nan 8.190 nan 0.000 0.476 742 V N 1.228 121.079 119.914 -0.105 0.000 3.647 742 V HA 0.422 4.542 4.120 0.000 0.000 0.279 742 V C 0.447 176.500 176.094 -0.068 0.000 1.314 742 V CA 0.444 62.712 62.300 -0.053 0.000 1.125 742 V CB -0.304 31.508 31.823 -0.019 0.000 0.907 742 V HN 0.918 nan 8.190 nan 0.000 0.434 743 E N -0.238 119.860 120.200 -0.169 0.000 2.451 743 E HA 0.358 4.708 4.350 0.000 0.000 0.295 743 E C -2.233 174.186 176.600 -0.301 0.000 0.966 743 E CA -0.638 55.682 56.400 -0.134 0.000 0.808 743 E CB 1.729 31.395 29.700 -0.057 0.000 1.242 743 E HN 0.329 nan 8.360 nan 0.000 0.412 744 Y N 1.549 121.738 120.300 -0.184 0.000 2.369 744 Y HA 0.574 5.124 4.550 0.000 0.000 0.337 744 Y C 0.465 176.221 175.900 -0.240 0.000 0.961 744 Y CA -0.362 57.489 58.100 -0.415 0.000 1.186 744 Y CB 1.874 39.996 38.460 -0.564 0.000 1.139 744 Y HN 0.564 nan 8.280 nan 0.000 0.494 745 A N 1.883 124.698 122.820 -0.009 0.000 2.293 745 A HA 0.684 5.004 4.320 0.000 0.000 0.302 745 A C 0.876 178.577 177.584 0.195 0.000 1.119 745 A CA -0.170 51.921 52.037 0.090 0.000 0.823 745 A CB 0.546 19.589 19.000 0.072 0.000 1.097 745 A HN 0.907 nan 8.150 nan 0.000 0.491 746 A N 0.828 123.721 122.820 0.122 0.000 2.265 746 A HA 0.180 4.500 4.320 0.000 0.000 0.213 746 A C 0.574 178.190 177.584 0.055 0.000 1.255 746 A CA 1.022 53.120 52.037 0.102 0.000 0.862 746 A CB -0.526 18.510 19.000 0.061 0.000 0.852 746 A HN 0.756 nan 8.150 nan 0.000 0.484 747 D N -1.960 118.473 120.400 0.056 0.000 2.538 747 D HA 0.036 4.676 4.640 0.000 0.000 0.231 747 D C 0.208 176.448 176.300 -0.099 0.000 1.229 747 D CA -0.438 53.560 54.000 -0.003 0.000 0.828 747 D CB -1.008 39.807 40.800 0.024 0.000 1.035 747 D HN 0.155 nan 8.370 nan 0.000 0.495 748 N N 0.203 118.818 118.700 -0.141 0.000 2.758 748 N HA -0.190 4.550 4.740 0.000 0.000 0.248 748 N C -1.132 174.144 175.510 -0.391 0.000 1.076 748 N CA 1.464 54.247 53.050 -0.445 0.000 0.696 748 N CB -1.511 36.597 38.487 -0.630 0.000 0.979 748 N HN 0.624 nan 8.380 nan 0.000 0.550 749 T N -3.405 111.160 114.554 0.017 0.000 2.864 749 T HA 0.895 5.245 4.350 0.000 0.000 0.299 749 T C -0.741 174.036 174.700 0.130 0.000 1.166 749 T CA -0.284 61.845 62.100 0.049 0.000 1.007 749 T CB 2.039 70.935 68.868 0.047 0.000 1.219 749 T HN 0.710 nan 8.240 nan 0.000 0.506 750 A N 1.055 123.897 122.820 0.036 0.000 2.539 750 A HA 0.841 5.161 4.320 0.000 0.000 0.296 750 A C -0.668 176.863 177.584 -0.088 0.000 1.073 750 A CA -1.041 50.919 52.037 -0.130 0.000 0.700 750 A CB 1.742 20.554 19.000 -0.313 0.000 1.296 750 A HN 0.986 nan 8.150 nan 0.000 0.405 751 R N 0.878 121.308 120.500 -0.118 0.000 2.265 751 R HA 0.592 4.932 4.340 0.000 0.000 0.319 751 R C -0.906 175.360 176.300 -0.057 0.000 1.006 751 R CA -0.247 55.837 56.100 -0.026 0.000 0.880 751 R CB 0.985 31.287 30.300 0.003 0.000 1.077 751 R HN 0.915 nan 8.270 nan 0.000 0.454 752 V N 1.415 121.337 119.914 0.014 0.000 2.823 752 V HA 0.583 4.703 4.120 0.000 0.000 0.312 752 V C -0.645 175.503 176.094 0.091 0.000 1.072 752 V CA -0.915 61.403 62.300 0.030 0.000 0.937 752 V CB 2.068 33.907 31.823 0.028 0.000 1.013 752 V HN 0.386 nan 8.190 nan 0.000 0.430 753 V N 5.413 125.382 119.914 0.091 0.000 2.370 753 V HA 0.505 4.625 4.120 0.000 0.000 0.279 753 V C -0.045 176.132 176.094 0.137 0.000 1.029 753 V CA -0.275 62.091 62.300 0.108 0.000 0.870 753 V CB 1.054 32.920 31.823 0.072 0.000 0.984 753 V HN 0.782 nan 8.190 nan 0.000 0.451 754 L N 4.850 126.176 121.223 0.171 0.000 2.329 754 L HA 0.764 5.104 4.340 0.000 0.000 0.279 754 L C 0.222 177.197 176.870 0.176 0.000 1.014 754 L CA -0.603 54.339 54.840 0.169 0.000 0.814 754 L CB 1.605 43.750 42.059 0.143 0.000 1.257 754 L HN 0.635 nan 8.230 nan 0.000 0.424 755 K N 3.443 123.924 120.400 0.135 0.000 2.527 755 K HA 0.503 4.823 4.320 0.000 0.000 0.240 755 K C -2.808 173.851 176.600 0.098 0.000 0.989 755 K CA -1.574 54.789 56.287 0.126 0.000 0.985 755 K CB 0.758 33.311 32.500 0.089 0.000 1.221 755 K HN 0.386 nan 8.250 nan 0.000 0.458 756 P HA 0.187 nan 4.420 nan 0.000 0.279 756 P C 0.494 177.833 177.300 0.066 0.000 1.318 756 P CA -0.403 62.719 63.100 0.035 0.000 0.819 756 P CB 0.552 32.225 31.700 -0.046 0.000 0.927 757 I N 2.068 122.675 120.570 0.061 0.000 2.226 757 I HA -0.088 4.082 4.170 0.000 0.000 0.245 757 I C 1.602 177.755 176.117 0.060 0.000 1.100 757 I CA 1.530 62.865 61.300 0.059 0.000 1.374 757 I CB -1.620 36.412 38.000 0.053 0.000 1.057 757 I HN 0.311 nan 8.210 nan 0.000 0.413 758 T N -1.361 113.222 114.554 0.048 0.000 2.923 758 T HA 0.647 4.997 4.350 0.000 0.000 0.281 758 T C 0.613 175.334 174.700 0.035 0.000 0.995 758 T CA -0.359 61.767 62.100 0.044 0.000 0.985 758 T CB 1.955 70.839 68.868 0.028 0.000 1.114 758 T HN 0.239 nan 8.240 nan 0.000 0.548 759 G N 0.381 109.204 108.800 0.039 0.000 4.828 759 G HA2 0.406 4.366 3.960 0.000 0.000 0.294 759 G HA3 0.406 4.366 3.960 0.000 0.000 0.294 759 G C -0.123 174.767 174.900 -0.016 0.000 1.288 759 G CA -0.727 44.390 45.100 0.027 0.000 0.987 759 G HN 0.448 nan 8.290 nan 0.000 0.587 760 R N 0.617 121.087 120.500 -0.050 0.000 2.543 760 R HA 0.372 4.712 4.340 0.000 0.000 0.277 760 R C 0.933 177.190 176.300 -0.073 0.000 1.074 760 R CA -0.155 55.908 56.100 -0.062 0.000 1.076 760 R CB 0.708 30.963 30.300 -0.076 0.000 0.993 760 R HN 0.193 nan 8.270 nan 0.000 0.459 761 S N 2.133 117.795 115.700 -0.064 0.000 2.593 761 S HA -0.104 4.366 4.470 0.000 0.000 0.300 761 S C 0.054 174.647 174.600 -0.011 0.000 1.267 761 S CA 0.505 58.669 58.200 -0.059 0.000 1.065 761 S CB -0.252 62.852 63.200 -0.161 0.000 0.807 761 S HN 0.855 nan 8.310 nan 0.000 0.499 762 H N 0.709 119.740 119.070 -0.065 0.000 2.884 762 H HA -0.245 4.311 4.556 0.000 0.000 0.289 762 H C 1.440 176.626 175.328 -0.238 0.000 1.142 762 H CA 0.887 56.879 56.048 -0.094 0.000 1.158 762 H CB -1.010 28.757 29.762 0.009 0.000 1.325 762 H HN 0.782 nan 8.280 nan 0.000 0.366 763 Q N 1.110 120.818 119.800 -0.153 0.000 1.998 763 Q HA -0.195 4.145 4.340 0.000 0.000 0.209 763 Q C 2.268 178.004 176.000 -0.440 0.000 1.002 763 Q CA 2.100 57.681 55.803 -0.371 0.000 0.858 763 Q CB -0.042 28.468 28.738 -0.379 0.000 0.932 763 Q HN 0.691 nan 8.270 nan 0.000 0.416 764 L N -0.085 120.942 121.223 -0.326 0.000 2.042 764 L HA -0.244 4.096 4.340 0.000 0.000 0.210 764 L C 2.741 179.516 176.870 -0.158 0.000 1.076 764 L CA 1.677 56.380 54.840 -0.228 0.000 0.749 764 L CB -0.470 41.429 42.059 -0.266 0.000 0.893 764 L HN 0.259 nan 8.230 nan 0.000 0.432 765 R N -0.617 119.763 120.500 -0.200 0.000 2.073 765 R HA -0.115 4.225 4.340 0.000 0.000 0.234 765 R C 2.224 178.319 176.300 -0.341 0.000 1.134 765 R CA 1.274 57.245 56.100 -0.215 0.000 0.952 765 R CB -0.580 29.591 30.300 -0.214 0.000 0.850 765 R HN 0.164 nan 8.270 nan 0.000 0.433 766 V N 0.612 120.240 119.914 -0.477 0.000 2.427 766 V HA -0.181 3.939 4.120 0.000 0.000 0.248 766 V C 1.383 177.444 176.094 -0.055 0.000 1.051 766 V CA 1.332 63.390 62.300 -0.404 0.000 1.048 766 V CB -0.660 30.971 31.823 -0.321 0.000 0.666 766 V HN 0.347 nan 8.190 nan 0.000 0.456 770 A N 0.594 123.433 122.820 0.031 0.000 1.940 770 A HA -0.084 4.236 4.320 0.000 0.000 0.219 770 A C 2.026 179.628 177.584 0.029 0.000 1.176 770 A CA 2.224 54.274 52.037 0.021 0.000 0.631 770 A CB -0.810 18.180 19.000 -0.017 0.000 0.814 770 A HN 0.449 nan 8.150 nan 0.000 0.446 771 L N -1.762 119.483 121.223 0.037 0.000 2.376 771 L HA 0.037 4.377 4.340 0.000 0.000 0.219 771 L C 1.780 178.748 176.870 0.163 0.000 1.133 771 L CA 0.815 55.702 54.840 0.078 0.000 0.816 771 L CB -0.151 41.917 42.059 0.015 0.000 0.933 771 L HN 0.662 nan 8.230 nan 0.000 0.449 772 G N -0.884 107.968 108.800 0.087 0.000 2.163 772 G HA2 -0.250 3.710 3.960 0.000 0.000 0.213 772 G HA3 -0.250 3.710 3.960 0.000 0.000 0.213 772 G C -0.107 174.650 174.900 -0.237 0.000 0.991 772 G CA -0.228 44.839 45.100 -0.054 0.000 0.653 772 G HN 0.526 nan 8.290 nan 0.000 0.518 773 H N 0.780 119.893 119.070 0.072 0.000 2.423 773 H HA 0.463 5.019 4.556 0.000 0.000 0.237 773 H C -2.516 172.874 175.328 0.103 0.000 1.391 773 H CA -1.558 54.560 56.048 0.116 0.000 1.453 773 H CB 0.935 30.721 29.762 0.041 0.000 1.484 773 H HN 0.203 nan 8.280 nan 0.000 0.505 774 P HA -0.027 nan 4.420 nan 0.000 0.268 774 P C 0.249 177.630 177.300 0.134 0.000 1.208 774 P CA 0.001 63.174 63.100 0.121 0.000 0.777 774 P CB 0.999 32.741 31.700 0.069 0.000 0.875 775 I N 2.180 122.800 120.570 0.083 0.000 2.529 775 I HA 0.040 4.210 4.170 0.000 0.000 0.284 775 I C 0.773 176.910 176.117 0.033 0.000 1.082 775 I CA -0.354 60.978 61.300 0.054 0.000 1.406 775 I CB 0.032 38.043 38.000 0.018 0.000 1.405 775 I HN 0.133 nan 8.210 nan 0.000 0.548 776 L N 5.914 127.153 121.223 0.026 0.000 2.525 776 L HA 0.091 4.431 4.340 0.000 0.000 0.278 776 L C 1.417 178.247 176.870 -0.066 0.000 1.218 776 L CA 0.544 55.388 54.840 0.006 0.000 0.878 776 L CB -0.066 41.999 42.059 0.010 0.000 1.127 776 L HN 1.037 nan 8.230 nan 0.000 0.492 777 G N 1.384 110.144 108.800 -0.066 0.000 2.179 777 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 777 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 777 G C 0.263 175.103 174.900 -0.101 0.000 0.977 777 G CA 0.141 45.185 45.100 -0.092 0.000 0.641 777 G HN 0.739 nan 8.290 nan 0.000 0.533 778 D N 0.578 120.935 120.400 -0.071 0.000 2.348 778 D HA 0.240 4.880 4.640 0.000 0.000 0.259 778 D C 1.675 177.924 176.300 -0.085 0.000 1.296 778 D CA -0.221 53.745 54.000 -0.056 0.000 0.931 778 D CB 0.184 41.015 40.800 0.052 0.000 1.067 778 D HN 0.482 nan 8.370 nan 0.000 0.503 779 R N 2.729 123.114 120.500 -0.193 0.000 2.323 779 R HA 0.003 4.343 4.340 0.000 0.000 0.198 779 R C 0.792 177.027 176.300 -0.108 0.000 0.988 779 R CA 0.374 56.359 56.100 -0.192 0.000 1.041 779 R CB 0.308 30.449 30.300 -0.264 0.000 0.926 779 R HN 0.389 nan 8.270 nan 0.000 0.476 780 F N -1.963 117.862 119.950 -0.209 0.000 2.453 780 F HA 0.148 4.675 4.527 0.000 0.000 0.284 780 F C 1.006 176.414 175.800 -0.653 0.000 1.065 780 F CA 0.070 57.779 58.000 -0.486 0.000 1.411 780 F CB 0.013 38.592 39.000 -0.702 0.000 1.131 780 F HN -0.100 nan 8.300 nan 0.000 0.582 781 Y N -0.919 119.468 120.300 0.145 0.000 2.471 781 Y HA 0.602 5.152 4.550 0.000 0.000 0.249 781 Y C 0.895 176.798 175.900 0.006 0.000 1.116 781 Y CA -0.438 57.702 58.100 0.066 0.000 1.240 781 Y CB -0.335 38.167 38.460 0.069 0.000 1.251 781 Y HN -0.142 nan 8.280 nan 0.000 0.527 782 A N 1.061 123.935 122.820 0.090 0.000 2.316 782 A HA 0.514 4.834 4.320 0.000 0.000 0.284 782 A C 0.633 178.167 177.584 -0.084 0.000 1.115 782 A CA -0.262 51.770 52.037 -0.009 0.000 0.812 782 A CB 0.113 19.085 19.000 -0.047 0.000 1.064 782 A HN 0.293 nan 8.150 nan 0.000 0.489 783 S N 1.883 117.484 115.700 -0.165 0.000 2.589 783 S HA 0.235 4.706 4.470 0.000 0.000 0.265 783 S C -1.883 172.571 174.600 -0.245 0.000 1.342 783 S CA -0.462 57.612 58.200 -0.211 0.000 1.005 783 S CB 0.153 63.164 63.200 -0.315 0.000 0.909 783 S HN 0.450 nan 8.310 nan 0.000 0.555 784 P HA -0.115 nan 4.420 nan 0.000 0.216 784 P C 1.075 178.230 177.300 -0.242 0.000 1.153 784 P CA 1.429 64.420 63.100 -0.181 0.000 0.858 784 P CB -0.014 31.605 31.700 -0.135 0.000 0.789 785 E N -0.517 119.461 120.200 -0.369 0.000 2.047 785 E HA -0.113 4.237 4.350 0.000 0.000 0.191 785 E C 2.159 178.411 176.600 -0.580 0.000 0.987 785 E CA 1.528 57.642 56.400 -0.477 0.000 0.799 785 E CB -1.067 28.240 29.700 -0.655 0.000 0.752 785 E HN 0.146 nan 8.360 nan 0.000 0.449 786 A N 0.915 123.263 122.820 -0.787 0.000 1.898 786 A HA -0.155 4.165 4.320 0.000 0.000 0.216 786 A C 2.133 179.611 177.584 -0.178 0.000 1.181 786 A CA 1.549 53.316 52.037 -0.450 0.000 0.620 786 A CB -0.433 18.319 19.000 -0.413 0.000 0.819 786 A HN 0.123 nan 8.150 nan 0.000 0.442 787 R N -0.104 120.281 120.500 -0.191 0.000 2.105 787 R HA -0.012 4.328 4.340 0.000 0.000 0.239 787 R C 1.257 177.498 176.300 -0.099 0.000 1.135 787 R CA 1.031 57.058 56.100 -0.122 0.000 0.967 787 R CB -0.399 29.829 30.300 -0.119 0.000 0.861 787 R HN 0.497 nan 8.270 nan 0.000 0.442 791 P HA 0.077 nan 4.420 nan 0.000 0.225 791 P C 0.285 177.551 177.300 -0.056 0.000 1.156 791 P CA 1.001 64.076 63.100 -0.042 0.000 0.787 791 P CB 0.098 31.784 31.700 -0.024 0.000 0.802 792 R N -1.958 118.500 120.500 -0.069 0.000 2.817 792 R HA 0.576 4.916 4.340 0.000 0.000 0.268 792 R C -1.165 175.067 176.300 -0.113 0.000 1.027 792 R CA -1.276 54.777 56.100 -0.078 0.000 0.928 792 R CB 0.199 30.475 30.300 -0.040 0.000 1.228 792 R HN -0.244 nan 8.270 nan 0.000 0.469 793 L N 1.642 122.798 121.223 -0.112 0.000 2.462 793 L HA 0.185 4.525 4.340 0.000 0.000 0.272 793 L C -0.519 176.250 176.870 -0.168 0.000 1.166 793 L CA 0.235 55.002 54.840 -0.121 0.000 0.880 793 L CB 0.385 42.386 42.059 -0.096 0.000 1.142 793 L HN 0.589 nan 8.230 nan 0.000 0.473 794 L N 6.992 128.034 121.223 -0.301 0.000 2.480 794 L HA 0.244 4.584 4.340 0.000 0.000 0.243 794 L C -0.634 176.018 176.870 -0.363 0.000 1.315 794 L CA -0.157 54.237 54.840 -0.744 0.000 1.231 794 L CB -0.314 41.175 42.059 -0.950 0.000 1.444 794 L HN 0.501 nan 8.230 nan 0.000 0.409 795 L N 1.111 122.376 121.223 0.069 0.000 2.410 795 L HA 0.523 4.863 4.340 0.000 0.000 0.270 795 L C -1.081 176.111 176.870 0.538 0.000 0.983 795 L CA -0.433 54.608 54.840 0.335 0.000 0.822 795 L CB 1.833 44.000 42.059 0.180 0.000 1.285 795 L HN 0.222 nan 8.230 nan 0.000 0.409 796 H N 3.637 122.977 119.070 0.450 0.000 2.877 796 H HA 0.751 5.307 4.556 0.000 0.000 0.347 796 H C -0.931 174.354 175.328 -0.073 0.000 1.042 796 H CA -0.176 55.990 56.048 0.197 0.000 1.276 796 H CB 1.857 31.641 29.762 0.037 0.000 1.681 796 H HN 0.843 nan 8.280 nan 0.000 0.521 797 A N 4.870 127.203 122.820 -0.811 0.000 2.457 797 A HA 0.198 4.518 4.320 0.000 0.000 0.298 797 A C 0.568 177.642 177.584 -0.851 0.000 1.288 797 A CA -0.234 51.041 52.037 -1.270 0.000 0.956 797 A CB -0.461 17.959 19.000 -0.967 0.000 1.135 797 A HN 0.843 nan 8.150 nan 0.000 0.535 801 T N 6.357 120.944 114.554 0.055 0.000 2.807 801 T HA 0.900 5.250 4.350 0.000 0.000 0.279 801 T C -0.337 174.347 174.700 -0.026 0.000 0.993 801 T CA -0.104 62.017 62.100 0.034 0.000 0.970 801 T CB 1.020 69.885 68.868 -0.005 0.000 0.950 801 T HN 0.716 nan 8.240 nan 0.000 0.441 802 I N -0.574 119.993 120.570 -0.006 0.000 3.263 802 I HA 0.771 4.941 4.170 0.000 0.000 0.314 802 I C -0.733 175.366 176.117 -0.030 0.000 1.269 802 I CA -1.340 59.911 61.300 -0.082 0.000 0.942 802 I CB 2.298 40.214 38.000 -0.140 0.000 1.305 802 I HN 0.554 nan 8.210 nan 0.000 0.474 803 T N -1.139 113.386 114.554 -0.048 0.000 2.824 803 T HA 0.345 4.695 4.350 0.000 0.000 0.280 803 T C -0.193 174.533 174.700 0.044 0.000 0.995 803 T CA -0.448 61.657 62.100 0.007 0.000 1.009 803 T CB 0.891 69.757 68.868 -0.004 0.000 0.955 803 T HN 0.674 nan 8.240 nan 0.000 0.452 804 H N 3.724 122.808 119.070 0.024 0.000 3.034 804 H HA 0.089 4.646 4.556 0.000 0.000 0.324 804 H C -1.835 173.496 175.328 0.004 0.000 1.015 804 H CA -1.316 54.762 56.048 0.050 0.000 1.429 804 H CB 1.194 31.043 29.762 0.146 0.000 1.429 804 H HN 0.401 nan 8.280 nan 0.000 0.585 805 P HA -0.081 nan 4.420 nan 0.000 0.219 805 P C 0.461 177.815 177.300 0.091 0.000 1.146 805 P CA 1.896 65.046 63.100 0.084 0.000 0.808 805 P CB 0.390 32.114 31.700 0.040 0.000 0.779 806 A N -3.370 119.535 122.820 0.141 0.000 2.324 806 A HA 0.189 4.509 4.320 0.000 0.000 0.220 806 A C 0.828 177.929 177.584 -0.805 0.000 1.209 806 A CA 0.232 52.019 52.037 -0.416 0.000 0.918 806 A CB -0.352 18.169 19.000 -0.799 0.000 0.959 806 A HN 0.122 nan 8.150 nan 0.000 0.507 807 Y N -1.848 118.358 120.300 -0.156 0.000 2.563 807 Y HA 0.379 4.929 4.550 -0.000 0.000 0.250 807 Y C 1.792 177.658 175.900 -0.056 0.000 1.126 807 Y CA -0.139 57.860 58.100 -0.169 0.000 1.231 807 Y CB 0.513 38.780 38.460 -0.321 0.000 1.288 807 Y HN 0.336 nan 8.280 nan 0.000 0.537 808 G N 1.488 110.352 108.800 0.107 0.000 2.205 808 G HA2 -0.380 3.580 3.960 0.000 0.000 0.269 808 G HA3 -0.380 3.580 3.960 0.000 0.000 0.269 808 G C 0.110 175.056 174.900 0.076 0.000 0.977 808 G CA 0.557 45.703 45.100 0.076 0.000 0.652 808 G HN 0.483 nan 8.290 nan 0.000 0.539 809 N N 0.525 119.288 118.700 0.106 0.000 2.508 809 N HA 0.409 5.149 4.740 0.000 0.000 0.264 809 N C 0.367 175.907 175.510 0.050 0.000 1.216 809 N CA 0.527 53.613 53.050 0.060 0.000 0.943 809 N CB 1.390 39.901 38.487 0.040 0.000 1.113 809 N HN 0.253 nan 8.380 nan 0.000 0.447 813 F N 2.215 122.123 119.950 -0.071 0.000 2.450 813 F HA 0.773 5.300 4.527 0.000 0.000 0.332 813 F C 0.663 176.439 175.800 -0.040 0.000 1.093 813 F CA -0.831 57.137 58.000 -0.054 0.000 1.003 813 F CB 1.641 40.599 39.000 -0.069 0.000 1.151 813 F HN 0.220 nan 8.300 nan 0.000 0.474 814 K N 1.445 121.923 120.400 0.131 0.000 2.477 814 K HA 0.908 5.229 4.320 0.000 0.000 0.255 814 K C -1.557 175.090 176.600 0.078 0.000 0.952 814 K CA -1.279 55.051 56.287 0.072 0.000 0.826 814 K CB 2.733 35.251 32.500 0.029 0.000 1.331 814 K HN 0.658 nan 8.250 nan 0.000 0.437 815 A N 2.785 125.651 122.820 0.078 0.000 2.550 815 A HA 0.377 4.697 4.320 0.000 0.000 0.282 815 A C -2.783 174.900 177.584 0.164 0.000 1.071 815 A CA -1.272 50.830 52.037 0.109 0.000 0.838 815 A CB 0.611 19.687 19.000 0.127 0.000 1.361 815 A HN 0.394 nan 8.150 nan 0.000 0.408 816 P HA 0.304 nan 4.420 nan 0.000 0.267 816 P C 0.391 177.443 177.300 -0.413 0.000 1.200 816 P CA 0.330 63.360 63.100 -0.116 0.000 0.772 816 P CB 0.888 32.521 31.700 -0.112 0.000 0.855 817 A N 2.462 124.853 122.820 -0.715 0.000 2.366 817 A HA 0.112 4.432 4.320 0.000 0.000 0.249 817 A C 0.825 177.948 177.584 -0.769 0.000 1.084 817 A CA -0.159 51.105 52.037 -1.288 0.000 0.794 817 A CB -0.231 17.875 19.000 -1.490 0.000 1.034 817 A HN 0.503 nan 8.150 nan 0.000 0.491 818 D N 0.073 120.101 120.400 -0.619 0.000 2.336 818 D HA 0.287 4.927 4.640 0.000 0.000 0.228 818 D C -0.346 175.908 176.300 -0.078 0.000 1.120 818 D CA 0.713 54.571 54.000 -0.237 0.000 0.839 818 D CB -0.380 40.373 40.800 -0.078 0.000 0.932 818 D HN 0.443 nan 8.370 nan 0.000 0.509 819 F N 0.000 119.892 119.950 -0.096 0.000 2.286 819 F HA 0.000 4.527 4.527 0.000 0.000 0.279 819 F CA 0.000 57.971 58.000 -0.048 0.000 1.383 819 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 819 F HN 0.000 nan 8.300 nan 0.000 0.574