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 3dxd_1_A DATA FIRST_RESID 537 DATA SEQUENCE NELVQKFQVY YLGNVPVAKP VGVDVINGAL ESVLSSSSRE QWTPSHVSVA DATA SEQUENCE PATLTILHQQ TEAVLGECRV RFLSFLAVGR DVHTFAFIMA AGPASFCCHM DATA SEQUENCE FWCEPNAASL SEAVQAACML RYQKCLDARS Q 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 537 N HA 0.000 nan 4.740 nan 0.000 0.220 537 N C 0.000 175.500 175.510 -0.016 0.000 1.280 537 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 537 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 538 E N 1.785 121.972 120.200 -0.022 0.000 2.391 538 E HA 0.260 4.611 4.350 0.002 0.000 0.255 538 E C 0.764 177.346 176.600 -0.030 0.000 1.187 538 E CA -0.277 56.108 56.400 -0.026 0.000 0.941 538 E CB 1.130 30.808 29.700 -0.037 0.000 1.010 538 E HN 0.420 nan 8.360 nan 0.000 0.458 539 L N 0.425 121.632 121.223 -0.027 0.000 2.221 539 L HA 0.096 4.438 4.340 0.002 0.000 0.202 539 L C 0.765 177.611 176.870 -0.040 0.000 1.074 539 L CA 0.304 55.129 54.840 -0.027 0.000 0.795 539 L CB 0.363 42.413 42.059 -0.015 0.000 0.960 539 L HN 0.566 nan 8.230 nan 0.000 0.458 540 V N -4.499 115.382 119.914 -0.055 0.000 3.160 540 V HA 0.391 4.513 4.120 0.002 0.000 0.310 540 V C -0.608 175.369 176.094 -0.195 0.000 1.181 540 V CA -1.185 61.047 62.300 -0.113 0.000 1.047 540 V CB 1.467 33.228 31.823 -0.102 0.000 1.068 540 V HN 0.034 nan 8.190 nan 0.000 0.441 541 Q N 0.884 120.520 119.800 -0.273 0.000 2.349 541 Q HA 0.216 4.557 4.340 0.002 0.000 0.287 541 Q C -0.243 175.440 176.000 -0.529 0.000 1.044 541 Q CA 0.171 55.777 55.803 -0.330 0.000 0.918 541 Q CB 0.559 29.118 28.738 -0.298 0.000 1.242 541 Q HN 0.619 nan 8.270 nan 0.000 0.405 542 K N 1.416 121.591 120.400 -0.376 0.000 2.494 542 K HA 0.006 4.328 4.320 0.002 0.000 0.273 542 K C -0.797 175.550 176.600 -0.422 0.000 0.970 542 K CA 0.514 56.623 56.287 -0.296 0.000 0.963 542 K CB 0.312 32.681 32.500 -0.220 0.000 0.913 542 K HN 0.294 nan 8.250 nan 0.000 0.502 543 F N 1.646 121.589 119.950 -0.013 0.000 2.404 543 F HA 0.134 4.662 4.527 0.002 0.000 0.354 543 F C 0.505 176.329 175.800 0.039 0.000 1.122 543 F CA -0.794 57.189 58.000 -0.028 0.000 1.080 543 F CB 1.266 40.209 39.000 -0.095 0.000 1.131 543 F HN 0.166 nan 8.300 nan 0.000 0.471 544 Q N 4.364 124.264 119.800 0.166 0.000 2.344 544 Q HA 0.414 4.755 4.340 0.002 0.000 0.253 544 Q C -0.097 175.954 176.000 0.086 0.000 1.050 544 Q CA -0.163 55.711 55.803 0.118 0.000 0.912 544 Q CB 1.244 30.019 28.738 0.062 0.000 1.258 544 Q HN 0.637 nan 8.270 nan 0.000 0.443 545 V N -0.158 119.789 119.914 0.055 0.000 3.103 545 V HA 0.606 4.727 4.120 0.002 0.000 0.311 545 V C -1.361 174.709 176.094 -0.041 0.000 1.322 545 V CA -1.155 61.208 62.300 0.105 0.000 1.063 545 V CB 1.576 33.542 31.823 0.238 0.000 1.090 545 V HN 0.477 nan 8.190 nan 0.000 0.462 546 Y N 0.239 120.769 120.300 0.384 0.000 2.331 546 Y HA 0.628 5.179 4.550 0.002 0.000 0.338 546 Y C -0.526 175.567 175.900 0.322 0.000 0.992 546 Y CA -0.515 57.783 58.100 0.330 0.000 1.121 546 Y CB 1.435 40.108 38.460 0.355 0.000 1.184 546 Y HN 0.706 nan 8.280 nan 0.000 0.469 547 Y N 4.280 124.698 120.300 0.198 0.000 2.393 547 Y HA 0.221 4.772 4.550 0.002 0.000 0.338 547 Y C 0.339 176.145 175.900 -0.157 0.000 1.029 547 Y CA -0.993 57.074 58.100 -0.056 0.000 1.239 547 Y CB 0.588 39.026 38.460 -0.036 0.000 1.170 547 Y HN 0.721 nan 8.280 nan 0.000 0.515 548 L N 5.184 126.097 121.223 -0.516 0.000 2.509 548 L HA 0.290 4.631 4.340 0.002 0.000 0.222 548 L C 1.220 177.665 176.870 -0.709 0.000 1.123 548 L CA 0.621 55.111 54.840 -0.583 0.000 0.856 548 L CB -0.612 41.121 42.059 -0.543 0.000 0.985 548 L HN 0.949 nan 8.230 nan 0.000 0.456 549 G N 1.007 109.005 108.800 -1.336 0.000 2.409 549 G HA2 -0.166 3.795 3.960 0.002 0.000 0.421 549 G HA3 -0.166 3.795 3.960 0.002 0.000 0.421 549 G C -1.293 173.072 174.900 -0.892 0.000 1.259 549 G CA -0.323 44.050 45.100 -1.212 0.000 1.011 549 G HN 0.432 nan 8.290 nan 0.000 0.497 550 N N -1.656 116.707 118.700 -0.560 0.000 2.262 550 N HA 0.817 5.559 4.740 0.002 0.000 0.295 550 N C -0.515 174.796 175.510 -0.332 0.000 1.161 550 N CA -0.192 52.551 53.050 -0.511 0.000 0.767 550 N CB 2.567 40.609 38.487 -0.742 0.000 1.499 550 N HN 1.855 nan 8.380 nan 0.000 0.476 551 V N -3.421 116.324 119.914 -0.282 0.000 3.049 551 V HA 0.773 4.895 4.120 0.002 0.000 0.309 551 V C -2.811 173.204 176.094 -0.131 0.000 1.148 551 V CA -2.159 60.036 62.300 -0.175 0.000 0.990 551 V CB 1.829 33.567 31.823 -0.142 0.000 1.039 551 V HN 0.718 nan 8.190 nan 0.000 0.430 552 P HA 0.429 nan 4.420 nan 0.000 0.271 552 P C -0.526 176.767 177.300 -0.011 0.000 1.218 552 P CA 0.019 63.099 63.100 -0.034 0.000 0.780 552 P CB 1.382 33.066 31.700 -0.026 0.000 0.901 553 V N -1.920 118.020 119.914 0.043 0.000 3.040 553 V HA 0.763 4.885 4.120 0.002 0.000 0.312 553 V C 0.924 177.076 176.094 0.097 0.000 1.115 553 V CA -0.546 61.777 62.300 0.038 0.000 0.998 553 V CB 1.203 33.031 31.823 0.007 0.000 1.042 553 V HN 0.471 nan 8.190 nan 0.000 0.433 554 A N 1.113 123.958 122.820 0.043 0.000 2.072 554 A HA 0.351 4.672 4.320 0.002 0.000 0.216 554 A C 0.911 178.525 177.584 0.050 0.000 1.156 554 A CA 0.705 52.783 52.037 0.068 0.000 0.701 554 A CB -0.163 18.846 19.000 0.015 0.000 0.816 554 A HN 0.844 nan 8.150 nan 0.000 0.458 555 K N -0.912 119.413 120.400 -0.125 0.000 2.435 555 K HA 0.358 4.679 4.320 0.002 0.000 0.251 555 K C -2.364 173.765 176.600 -0.785 0.000 0.954 555 K CA -1.919 54.132 56.287 -0.394 0.000 0.820 555 K CB 2.391 34.727 32.500 -0.273 0.000 1.292 555 K HN -0.179 nan 8.250 nan 0.000 0.436 556 P HA -0.070 nan 4.420 nan 0.000 0.225 556 P C 0.211 177.256 177.300 -0.425 0.000 1.156 556 P CA 0.719 63.223 63.100 -0.993 0.000 0.787 556 P CB 0.221 31.440 31.700 -0.801 0.000 0.802 557 V N -4.864 114.754 119.914 -0.494 0.000 3.078 557 V HA 0.964 5.086 4.120 0.002 0.000 0.311 557 V C -0.650 174.883 176.094 -0.934 0.000 1.138 557 V CA -0.502 61.325 62.300 -0.788 0.000 1.007 557 V CB 1.452 32.941 31.823 -0.557 0.000 1.045 557 V HN 0.298 nan 8.190 nan 0.000 0.432 558 G N 0.868 108.670 108.800 -1.663 0.000 2.634 558 G HA2 0.345 4.306 3.960 0.002 0.000 0.568 558 G HA3 0.345 4.306 3.960 0.002 0.000 0.568 558 G C -0.161 174.484 174.900 -0.425 0.000 1.495 558 G CA 0.280 44.895 45.100 -0.808 0.000 0.903 558 G HN 2.108 nan 8.290 nan 0.000 0.646 559 V N -0.558 119.325 119.914 -0.051 0.000 2.626 559 V HA -0.006 4.115 4.120 0.002 0.000 0.252 559 V C 2.351 178.465 176.094 0.034 0.000 1.067 559 V CA 2.465 64.848 62.300 0.139 0.000 1.081 559 V CB -0.408 31.516 31.823 0.169 0.000 0.686 559 V HN 0.859 nan 8.190 nan 0.000 0.468 560 D N 1.239 121.621 120.400 -0.030 0.000 2.144 560 D HA -0.157 4.485 4.640 0.002 0.000 0.200 560 D C 2.062 178.337 176.300 -0.042 0.000 0.978 560 D CA 1.699 55.680 54.000 -0.032 0.000 0.833 560 D CB -0.662 40.110 40.800 -0.047 0.000 0.961 560 D HN 0.439 nan 8.370 nan 0.000 0.470 561 V N 1.705 121.571 119.914 -0.081 0.000 2.261 561 V HA -0.244 3.877 4.120 0.002 0.000 0.246 561 V C 2.800 178.873 176.094 -0.035 0.000 1.047 561 V CA 2.011 64.264 62.300 -0.079 0.000 1.015 561 V CB -0.730 31.008 31.823 -0.142 0.000 0.642 561 V HN 0.302 nan 8.190 nan 0.000 0.446 562 I N -0.720 119.855 120.570 0.008 0.000 2.394 562 I HA -0.106 4.065 4.170 0.002 0.000 0.251 562 I C 2.010 178.136 176.117 0.015 0.000 1.136 562 I CA 1.729 63.047 61.300 0.030 0.000 1.425 562 I CB -0.865 37.194 38.000 0.099 0.000 1.079 562 I HN 0.156 nan 8.210 nan 0.000 0.425 563 N N 1.701 120.416 118.700 0.026 0.000 2.270 563 N HA -0.047 4.695 4.740 0.002 0.000 0.181 563 N C 1.964 177.479 175.510 0.009 0.000 1.016 563 N CA 1.494 54.559 53.050 0.024 0.000 0.870 563 N CB -0.421 38.086 38.487 0.033 0.000 0.979 563 N HN 0.628 nan 8.380 nan 0.000 0.431 564 G N 0.932 109.729 108.800 -0.005 0.000 2.421 564 G HA2 -0.170 3.792 3.960 0.002 0.000 0.216 564 G HA3 -0.170 3.792 3.960 0.002 0.000 0.216 564 G C 1.685 176.572 174.900 -0.022 0.000 1.171 564 G CA 1.067 46.159 45.100 -0.014 0.000 0.775 564 G HN 0.398 nan 8.290 nan 0.000 0.543 565 A N 0.614 123.414 122.820 -0.033 0.000 1.877 565 A HA 0.067 4.388 4.320 0.002 0.000 0.216 565 A C 2.460 180.010 177.584 -0.057 0.000 1.186 565 A CA 1.361 53.365 52.037 -0.055 0.000 0.620 565 A CB -0.468 18.488 19.000 -0.074 0.000 0.822 565 A HN 0.353 nan 8.150 nan 0.000 0.443 566 L N -0.741 120.460 121.223 -0.037 0.000 1.989 566 L HA -0.259 4.082 4.340 0.002 0.000 0.211 566 L C 2.674 179.546 176.870 0.003 0.000 1.071 566 L CA 1.995 56.825 54.840 -0.018 0.000 0.749 566 L CB -0.727 41.344 42.059 0.022 0.000 0.890 566 L HN 0.474 nan 8.230 nan 0.000 0.431 567 E N -0.304 119.905 120.200 0.014 0.000 2.070 567 E HA -0.215 4.136 4.350 0.002 0.000 0.197 567 E C 2.281 178.884 176.600 0.004 0.000 1.004 567 E CA 1.675 58.088 56.400 0.020 0.000 0.805 567 E CB -0.095 29.616 29.700 0.019 0.000 0.744 567 E HN 0.393 nan 8.360 nan 0.000 0.451 568 S N 0.462 116.154 115.700 -0.014 0.000 2.353 568 S HA -0.172 4.300 4.470 0.002 0.000 0.222 568 S C 2.155 176.738 174.600 -0.029 0.000 1.035 568 S CA 1.134 59.320 58.200 -0.024 0.000 1.025 568 S CB -0.426 62.752 63.200 -0.036 0.000 0.902 568 S HN 0.149 nan 8.310 nan 0.000 0.440 569 V N 2.090 121.975 119.914 -0.048 0.000 2.358 569 V HA -0.088 4.034 4.120 0.002 0.000 0.246 569 V C 1.958 178.044 176.094 -0.014 0.000 1.047 569 V CA 1.489 63.752 62.300 -0.063 0.000 1.035 569 V CB -0.501 31.242 31.823 -0.133 0.000 0.658 569 V HN 0.454 nan 8.190 nan 0.000 0.452 570 L N 0.694 121.923 121.223 0.010 0.000 2.131 570 L HA -0.120 4.221 4.340 0.002 0.000 0.210 570 L C 2.669 179.574 176.870 0.058 0.000 1.092 570 L CA 1.830 56.716 54.840 0.076 0.000 0.759 570 L CB -0.699 41.415 42.059 0.093 0.000 0.903 570 L HN 0.582 nan 8.230 nan 0.000 0.435 571 S N -1.311 114.405 115.700 0.026 0.000 2.481 571 S HA -0.078 4.393 4.470 0.002 0.000 0.231 571 S C 1.593 176.195 174.600 0.003 0.000 0.996 571 S CA 0.697 58.903 58.200 0.011 0.000 0.942 571 S CB -0.226 62.975 63.200 0.003 0.000 0.768 571 S HN 0.459 nan 8.310 nan 0.000 0.520 572 S N 0.854 116.557 115.700 0.004 0.000 2.588 572 S HA 0.526 4.997 4.470 0.002 0.000 0.245 572 S C 0.150 174.754 174.600 0.008 0.000 1.021 572 S CA -0.145 58.053 58.200 -0.004 0.000 1.006 572 S CB -0.188 63.002 63.200 -0.016 0.000 0.830 572 S HN 0.675 nan 8.310 nan 0.000 0.468 573 S N 0.445 116.165 115.700 0.033 0.000 2.596 573 S HA 0.820 5.292 4.470 0.002 0.000 0.270 573 S C -0.737 173.870 174.600 0.011 0.000 1.155 573 S CA -0.608 57.628 58.200 0.060 0.000 0.827 573 S CB 1.406 64.707 63.200 0.168 0.000 1.130 573 S HN 0.612 nan 8.310 nan 0.000 0.467 574 S N 0.236 115.872 115.700 -0.107 0.000 2.600 574 S HA 0.563 5.034 4.470 0.002 0.000 0.300 574 S C 0.680 174.822 174.600 -0.763 0.000 1.087 574 S CA -1.262 56.741 58.200 -0.329 0.000 0.965 574 S CB 1.530 64.576 63.200 -0.256 0.000 1.089 574 S HN 0.764 nan 8.310 nan 0.000 0.496 575 R N 0.684 120.483 120.500 -1.168 0.000 2.170 575 R HA -0.132 4.209 4.340 0.002 0.000 0.242 575 R C 1.469 177.176 176.300 -0.988 0.000 1.145 575 R CA 1.696 56.686 56.100 -1.850 0.000 0.984 575 R CB -0.352 29.053 30.300 -1.491 0.000 0.869 575 R HN 0.748 nan 8.270 nan 0.000 0.455 576 E N 0.744 120.620 120.200 -0.540 0.000 2.152 576 E HA -0.146 4.205 4.350 0.002 0.000 0.192 576 E C 1.886 178.410 176.600 -0.126 0.000 0.983 576 E CA 0.830 57.076 56.400 -0.257 0.000 0.818 576 E CB 0.135 29.732 29.700 -0.173 0.000 0.758 576 E HN 0.372 nan 8.360 nan 0.000 0.467 577 Q N -0.413 119.308 119.800 -0.132 0.000 2.364 577 Q HA -0.118 4.223 4.340 0.002 0.000 0.207 577 Q C -0.199 175.915 176.000 0.191 0.000 0.970 577 Q CA 0.296 56.115 55.803 0.028 0.000 0.888 577 Q CB -0.018 28.742 28.738 0.036 0.000 0.951 577 Q HN 0.243 nan 8.270 nan 0.000 0.469 578 W N 1.873 123.150 121.300 -0.039 0.000 2.210 578 W HA 0.074 4.736 4.660 0.003 0.000 0.330 578 W C 0.141 176.762 176.519 0.169 0.000 1.334 578 W CA -0.523 56.838 57.345 0.027 0.000 1.227 578 W CB 0.013 29.434 29.460 -0.065 0.000 1.178 578 W HN -0.227 nan 8.180 nan 0.000 0.560 579 T N 6.718 121.491 114.554 0.366 0.000 2.747 579 T HA 0.192 4.544 4.350 0.002 0.000 0.301 579 T C -2.113 172.696 174.700 0.182 0.000 0.952 579 T CA -1.233 60.983 62.100 0.193 0.000 0.983 579 T CB 0.576 69.483 68.868 0.065 0.000 0.930 579 T HN 0.025 nan 8.240 nan 0.000 0.494 580 P HA 0.251 nan 4.420 nan 0.000 0.271 580 P C -0.522 176.703 177.300 -0.125 0.000 1.216 580 P CA -0.166 62.887 63.100 -0.078 0.000 0.771 580 P CB 0.781 32.479 31.700 -0.004 0.000 0.864 581 S N 1.292 116.928 115.700 -0.105 0.000 2.636 581 S HA 0.560 5.031 4.470 0.002 0.000 0.266 581 S C -1.135 173.443 174.600 -0.035 0.000 1.147 581 S CA -0.894 57.230 58.200 -0.126 0.000 0.815 581 S CB 1.546 64.707 63.200 -0.066 0.000 1.119 581 S HN 0.719 nan 8.310 nan 0.000 0.470 582 H N -1.088 118.012 119.070 0.049 0.000 2.821 582 H HA 0.801 5.358 4.556 0.002 0.000 0.373 582 H C -1.521 173.845 175.328 0.064 0.000 1.165 582 H CA -1.098 54.984 56.048 0.057 0.000 1.154 582 H CB 1.348 31.122 29.762 0.020 0.000 1.765 582 H HN 0.523 nan 8.280 nan 0.000 0.549 583 V N 1.808 121.857 119.914 0.226 0.000 2.347 583 V HA 0.154 4.275 4.120 0.002 0.000 0.280 583 V C 0.493 176.709 176.094 0.204 0.000 1.021 583 V CA -0.545 61.840 62.300 0.141 0.000 0.847 583 V CB 1.186 32.989 31.823 -0.034 0.000 0.990 583 V HN 0.849 nan 8.190 nan 0.000 0.444 584 S N 4.606 120.385 115.700 0.132 0.000 2.452 584 S HA 0.515 4.987 4.470 0.002 0.000 0.284 584 S C -0.463 174.169 174.600 0.052 0.000 1.171 584 S CA -0.462 57.787 58.200 0.081 0.000 1.064 584 S CB 0.948 64.186 63.200 0.063 0.000 0.967 584 S HN 0.492 nan 8.310 nan 0.000 0.484 585 V N 5.425 125.375 119.914 0.060 0.000 2.318 585 V HA 0.663 4.785 4.120 0.002 0.000 0.271 585 V C 0.584 176.680 176.094 0.003 0.000 1.030 585 V CA -0.435 61.882 62.300 0.028 0.000 0.844 585 V CB 0.351 32.219 31.823 0.075 0.000 1.015 585 V HN 0.997 nan 8.190 nan 0.000 0.460 586 A N 7.188 130.001 122.820 -0.012 0.000 2.288 586 A HA 0.859 5.180 4.320 0.002 0.000 0.328 586 A C -1.470 176.101 177.584 -0.022 0.000 1.123 586 A CA -1.745 50.283 52.037 -0.015 0.000 0.861 586 A CB 1.003 19.997 19.000 -0.010 0.000 1.272 586 A HN 0.550 nan 8.150 nan 0.000 0.490 587 P HA -0.181 nan 4.420 nan 0.000 0.217 587 P C 0.975 178.259 177.300 -0.027 0.000 1.151 587 P CA 2.665 65.751 63.100 -0.023 0.000 0.849 587 P CB 0.214 31.902 31.700 -0.020 0.000 0.787 588 A N -1.971 120.835 122.820 -0.024 0.000 2.287 588 A HA 0.300 4.621 4.320 0.002 0.000 0.214 588 A C 0.840 178.410 177.584 -0.024 0.000 1.228 588 A CA 0.873 52.895 52.037 -0.026 0.000 0.939 588 A CB -0.024 18.966 19.000 -0.017 0.000 0.992 588 A HN 0.336 nan 8.150 nan 0.000 0.502 589 T N -1.878 112.662 114.554 -0.023 0.000 2.900 589 T HA 0.684 5.036 4.350 0.002 0.000 0.303 589 T C -0.948 173.726 174.700 -0.044 0.000 1.142 589 T CA -0.672 61.415 62.100 -0.020 0.000 1.007 589 T CB 1.207 70.078 68.868 0.005 0.000 1.156 589 T HN 0.149 nan 8.240 nan 0.000 0.490 590 L N 1.733 122.914 121.223 -0.070 0.000 2.307 590 L HA 0.669 5.010 4.340 0.002 0.000 0.284 590 L C -0.188 176.668 176.870 -0.022 0.000 1.023 590 L CA -0.852 53.939 54.840 -0.081 0.000 0.810 590 L CB 1.928 43.862 42.059 -0.208 0.000 1.231 590 L HN 0.772 nan 8.230 nan 0.000 0.423 591 T N 3.717 118.274 114.554 0.006 0.000 2.824 591 T HA 0.621 4.972 4.350 0.002 0.000 0.282 591 T C -0.206 174.510 174.700 0.027 0.000 0.993 591 T CA -0.329 61.785 62.100 0.024 0.000 0.967 591 T CB 1.646 70.534 68.868 0.033 0.000 0.960 591 T HN 0.288 nan 8.240 nan 0.000 0.441 592 I N 4.090 124.659 120.570 -0.001 0.000 2.339 592 I HA 0.491 4.662 4.170 0.002 0.000 0.290 592 I C -0.811 175.249 176.117 -0.096 0.000 0.994 592 I CA -0.753 60.515 61.300 -0.054 0.000 1.191 592 I CB 0.952 38.844 38.000 -0.180 0.000 1.343 592 I HN 0.322 nan 8.210 nan 0.000 0.458 593 L N 4.955 126.071 121.223 -0.179 0.000 2.381 593 L HA 0.488 4.829 4.340 0.002 0.000 0.268 593 L C 0.211 176.880 176.870 -0.336 0.000 0.997 593 L CA -0.846 53.859 54.840 -0.226 0.000 0.818 593 L CB 1.312 43.255 42.059 -0.193 0.000 1.310 593 L HN 0.490 nan 8.230 nan 0.000 0.416 594 H N 2.058 121.028 119.070 -0.166 0.000 2.929 594 H HA -0.045 4.513 4.556 0.002 0.000 0.358 594 H C 0.752 176.023 175.328 -0.095 0.000 1.111 594 H CA 0.886 56.886 56.048 -0.079 0.000 1.409 594 H CB 1.164 30.929 29.762 0.004 0.000 1.373 594 H HN 0.756 nan 8.280 nan 0.000 0.610 595 Q N 1.902 121.795 119.800 0.155 0.000 2.047 595 Q HA -0.305 4.037 4.340 0.002 0.000 0.211 595 Q C 1.287 177.452 176.000 0.275 0.000 1.005 595 Q CA 2.915 58.795 55.803 0.128 0.000 0.866 595 Q CB 0.194 29.012 28.738 0.133 0.000 0.938 595 Q HN 0.822 nan 8.270 nan 0.000 0.414 596 Q N -2.806 117.141 119.800 0.244 0.000 2.101 596 Q HA 0.062 4.404 4.340 0.002 0.000 0.236 596 Q C 1.313 177.415 176.000 0.170 0.000 0.772 596 Q CA 0.632 56.569 55.803 0.224 0.000 0.944 596 Q CB -0.039 28.775 28.738 0.127 0.000 1.171 596 Q HN 0.260 nan 8.270 nan 0.000 0.463 597 T N -0.932 113.713 114.554 0.151 0.000 2.962 597 T HA -0.065 4.287 4.350 0.002 0.000 0.270 597 T C 0.433 175.198 174.700 0.108 0.000 1.088 597 T CA 0.971 63.129 62.100 0.097 0.000 1.127 597 T CB -0.468 68.426 68.868 0.043 0.000 0.883 597 T HN 0.490 nan 8.240 nan 0.000 0.493 598 E N 0.569 120.863 120.200 0.157 0.000 2.586 598 E HA -0.196 4.156 4.350 0.002 0.000 0.259 598 E C 0.440 177.096 176.600 0.094 0.000 1.107 598 E CA 0.128 56.619 56.400 0.151 0.000 0.754 598 E CB -2.441 27.389 29.700 0.217 0.000 1.335 598 E HN 0.888 nan 8.360 nan 0.000 0.411 599 A N 0.370 123.242 122.820 0.087 0.000 2.429 599 A HA 0.309 4.630 4.320 0.002 0.000 0.242 599 A C 0.644 178.272 177.584 0.073 0.000 1.088 599 A CA 0.036 52.116 52.037 0.072 0.000 0.784 599 A CB 0.683 19.718 19.000 0.059 0.000 1.038 599 A HN 0.136 nan 8.150 nan 0.000 0.501 600 V N 2.655 122.607 119.914 0.064 0.000 2.334 600 V HA 0.137 4.258 4.120 0.002 0.000 0.267 600 V C 0.964 177.098 176.094 0.065 0.000 1.040 600 V CA 0.062 62.394 62.300 0.052 0.000 0.866 600 V CB 0.576 32.428 31.823 0.048 0.000 1.019 600 V HN 0.806 nan 8.190 nan 0.000 0.468 601 L N 3.957 125.205 121.223 0.042 0.000 2.307 601 L HA 0.431 4.773 4.340 0.002 0.000 0.211 601 L C 1.120 178.025 176.870 0.059 0.000 1.099 601 L CA 0.928 55.804 54.840 0.060 0.000 0.816 601 L CB 0.053 42.108 42.059 -0.007 0.000 0.952 601 L HN 0.770 nan 8.230 nan 0.000 0.455 602 G N -0.516 108.293 108.800 0.014 0.000 2.579 602 G HA2 0.453 4.414 3.960 0.002 0.000 0.292 602 G HA3 0.453 4.414 3.960 0.002 0.000 0.292 602 G C -1.962 172.962 174.900 0.041 0.000 1.484 602 G CA -0.377 44.761 45.100 0.063 0.000 0.813 602 G HN -0.117 nan 8.290 nan 0.000 0.515 603 E N -0.792 119.446 120.200 0.063 0.000 2.308 603 E HA 0.630 4.982 4.350 0.002 0.000 0.275 603 E C -1.384 175.259 176.600 0.072 0.000 0.890 603 E CA -0.682 55.751 56.400 0.054 0.000 0.754 603 E CB 2.143 31.875 29.700 0.053 0.000 1.207 603 E HN 0.642 nan 8.360 nan 0.000 0.426 604 C N 3.251 122.586 119.300 0.058 0.000 2.551 604 C HA 0.481 4.943 4.460 0.002 0.000 0.332 604 C C -0.406 174.626 174.990 0.069 0.000 1.139 604 C CA -0.884 58.188 59.018 0.091 0.000 1.328 604 C CB 1.105 28.894 27.740 0.082 0.000 1.903 604 C HN 0.743 nan 8.230 nan 0.000 0.459 605 R N 1.838 122.426 120.500 0.148 0.000 2.298 605 R HA 0.274 4.615 4.340 0.002 0.000 0.310 605 R C 1.031 177.356 176.300 0.041 0.000 1.068 605 R CA -0.282 55.879 56.100 0.100 0.000 0.957 605 R CB 0.892 31.292 30.300 0.167 0.000 1.003 605 R HN 0.670 nan 8.270 nan 0.000 0.454 606 V N 4.357 124.250 119.914 -0.035 0.000 2.370 606 V HA -0.351 3.770 4.120 0.002 0.000 0.252 606 V C 2.517 178.566 176.094 -0.075 0.000 1.068 606 V CA 2.356 64.620 62.300 -0.061 0.000 1.061 606 V CB -0.735 31.049 31.823 -0.065 0.000 0.656 606 V HN 0.801 nan 8.190 nan 0.000 0.455 607 R N -0.414 119.978 120.500 -0.180 0.000 2.193 607 R HA -0.136 4.206 4.340 0.002 0.000 0.229 607 R C 1.637 177.715 176.300 -0.370 0.000 1.110 607 R CA 1.886 57.786 56.100 -0.333 0.000 0.988 607 R CB -0.424 29.549 30.300 -0.545 0.000 0.871 607 R HN 0.461 nan 8.270 nan 0.000 0.458 608 F N 0.859 120.854 119.950 0.075 0.000 2.695 608 F HA 0.324 4.852 4.527 0.002 0.000 0.303 608 F C 0.643 176.535 175.800 0.154 0.000 1.091 608 F CA -0.796 57.270 58.000 0.110 0.000 1.300 608 F CB 0.302 39.363 39.000 0.102 0.000 1.071 608 F HN -0.079 nan 8.300 nan 0.000 0.578 609 L N 0.976 122.340 121.223 0.235 0.000 2.325 609 L HA 0.170 4.511 4.340 0.002 0.000 0.284 609 L C 1.288 178.283 176.870 0.208 0.000 1.089 609 L CA -0.005 54.970 54.840 0.225 0.000 0.836 609 L CB 0.680 42.774 42.059 0.060 0.000 1.184 609 L HN 0.182 nan 8.230 nan 0.000 0.444 610 S N 4.722 120.586 115.700 0.273 0.000 2.456 610 S HA 0.149 4.620 4.470 0.002 0.000 0.224 610 S C 0.092 174.852 174.600 0.266 0.000 1.035 610 S CA -0.122 58.216 58.200 0.230 0.000 0.940 610 S CB 0.136 63.465 63.200 0.216 0.000 0.799 610 S HN 0.508 nan 8.310 nan 0.000 0.508 611 F N 1.237 121.238 119.950 0.086 0.000 2.641 611 F HA 0.646 5.174 4.527 0.002 0.000 0.308 611 F C -2.090 173.764 175.800 0.090 0.000 1.105 611 F CA -1.622 56.408 58.000 0.050 0.000 0.964 611 F CB 1.635 40.636 39.000 0.002 0.000 1.294 611 F HN 0.154 nan 8.300 nan 0.000 0.442 612 L N 2.392 123.220 121.223 -0.657 0.000 2.415 612 L HA 1.125 5.466 4.340 0.002 0.000 0.256 612 L C -1.411 175.024 176.870 -0.724 0.000 1.010 612 L CA -0.855 53.709 54.840 -0.459 0.000 0.826 612 L CB 1.726 43.736 42.059 -0.083 0.000 1.405 612 L HN 0.959 nan 8.230 nan 0.000 0.410 613 A N 0.578 123.194 122.820 -0.340 0.000 2.597 613 A HA 0.743 5.064 4.320 0.002 0.000 0.292 613 A C -1.477 176.150 177.584 0.072 0.000 1.057 613 A CA -0.610 51.343 52.037 -0.140 0.000 0.674 613 A CB 1.324 20.280 19.000 -0.073 0.000 1.278 613 A HN 0.694 nan 8.150 nan 0.000 0.416 614 V N 1.336 121.322 119.914 0.120 0.000 2.567 614 V HA 0.580 4.701 4.120 0.002 0.000 0.289 614 V C 1.322 177.461 176.094 0.075 0.000 1.049 614 V CA 0.493 62.876 62.300 0.138 0.000 0.969 614 V CB 1.438 33.302 31.823 0.069 0.000 0.995 614 V HN 1.334 nan 8.190 nan 0.000 0.471 615 G N 3.287 112.128 108.800 0.068 0.000 2.621 615 G HA2 0.235 4.196 3.960 0.002 0.000 0.271 615 G HA3 0.235 4.196 3.960 0.002 0.000 0.271 615 G C 0.807 175.737 174.900 0.049 0.000 1.236 615 G CA -0.489 44.646 45.100 0.059 0.000 0.958 615 G HN 0.587 nan 8.290 nan 0.000 0.512 616 R N -0.286 120.248 120.500 0.056 0.000 2.096 616 R HA -0.043 4.299 4.340 0.002 0.000 0.235 616 R C 0.695 177.030 176.300 0.058 0.000 1.127 616 R CA 0.516 56.647 56.100 0.052 0.000 0.968 616 R CB -0.497 29.835 30.300 0.053 0.000 0.861 616 R HN 0.583 nan 8.270 nan 0.000 0.440 617 D N 0.853 121.302 120.400 0.081 0.000 2.317 617 D HA -0.021 4.621 4.640 0.002 0.000 0.252 617 D C 0.885 177.199 176.300 0.025 0.000 1.174 617 D CA -0.009 54.054 54.000 0.105 0.000 0.866 617 D CB 1.713 42.630 40.800 0.194 0.000 1.127 617 D HN -0.234 nan 8.370 nan 0.000 0.467 618 V N 4.807 124.705 119.914 -0.027 0.000 3.078 618 V HA -0.191 3.930 4.120 0.002 0.000 0.265 618 V C 1.123 177.026 176.094 -0.318 0.000 1.122 618 V CA 1.538 63.743 62.300 -0.158 0.000 1.141 618 V CB -0.725 30.988 31.823 -0.185 0.000 0.735 618 V HN 0.541 nan 8.190 nan 0.000 0.498 619 H N -0.076 118.730 119.070 -0.440 0.000 2.548 619 H HA 0.106 4.664 4.556 0.002 0.000 0.268 619 H C 1.205 176.153 175.328 -0.633 0.000 0.975 619 H CA 0.803 56.380 56.048 -0.785 0.000 1.195 619 H CB -0.334 28.329 29.762 -1.831 0.000 1.397 619 H HN 0.573 nan 8.280 nan 0.000 0.572 620 T N -1.448 112.969 114.554 -0.227 0.000 2.806 620 T HA 0.348 4.700 4.350 0.002 0.000 0.290 620 T C -0.530 174.258 174.700 0.147 0.000 0.966 620 T CA -0.789 61.304 62.100 -0.011 0.000 1.060 620 T CB 1.026 69.933 68.868 0.065 0.000 0.927 620 T HN 0.083 nan 8.240 nan 0.000 0.485 621 F N 2.182 122.175 119.950 0.071 0.000 2.532 621 F HA 0.762 5.290 4.527 0.002 0.000 0.321 621 F C -0.636 175.317 175.800 0.256 0.000 1.089 621 F CA -1.241 56.833 58.000 0.123 0.000 0.926 621 F CB 1.588 40.636 39.000 0.079 0.000 1.168 621 F HN 1.028 nan 8.300 nan 0.000 0.459 622 A N 5.306 127.763 122.820 -0.604 0.000 2.515 622 A HA 0.787 5.108 4.320 0.002 0.000 0.298 622 A C -1.906 175.350 177.584 -0.547 0.000 1.059 622 A CA -0.527 51.245 52.037 -0.442 0.000 0.698 622 A CB 0.980 19.875 19.000 -0.174 0.000 1.289 622 A HN 0.879 nan 8.150 nan 0.000 0.404 623 F N -0.113 119.672 119.950 -0.274 0.000 2.588 623 F HA 0.876 5.404 4.527 0.002 0.000 0.314 623 F C -0.984 174.881 175.800 0.108 0.000 1.069 623 F CA -1.327 56.607 58.000 -0.110 0.000 0.931 623 F CB 1.209 40.168 39.000 -0.069 0.000 1.260 623 F HN 0.370 nan 8.300 nan 0.000 0.465 624 I N 4.276 125.049 120.570 0.339 0.000 2.377 624 I HA 0.343 4.514 4.170 0.002 0.000 0.293 624 I C -0.471 175.910 176.117 0.440 0.000 0.987 624 I CA -0.730 60.745 61.300 0.291 0.000 1.185 624 I CB 1.634 39.765 38.000 0.219 0.000 1.341 624 I HN 0.485 nan 8.210 nan 0.000 0.455 625 M N 4.412 124.278 119.600 0.443 0.000 2.404 625 M HA 0.432 4.913 4.480 0.002 0.000 0.338 625 M C -0.029 176.523 176.300 0.421 0.000 1.150 625 M CA -0.687 54.884 55.300 0.452 0.000 1.016 625 M CB 1.749 34.623 32.600 0.456 0.000 1.672 625 M HN 0.618 nan 8.290 nan 0.000 0.448 626 A N 2.289 125.350 122.820 0.401 0.000 2.544 626 A HA 0.520 4.841 4.320 0.002 0.000 0.301 626 A C 1.166 178.723 177.584 -0.045 0.000 1.368 626 A CA 0.116 52.250 52.037 0.162 0.000 1.045 626 A CB -0.334 18.801 19.000 0.224 0.000 1.129 626 A HN 0.999 nan 8.150 nan 0.000 0.540 627 A N 2.720 125.483 122.820 -0.094 0.000 1.969 627 A HA 0.394 4.715 4.320 0.002 0.000 0.218 627 A C 1.288 178.741 177.584 -0.219 0.000 1.169 627 A CA 1.679 53.652 52.037 -0.108 0.000 0.635 627 A CB -0.206 18.758 19.000 -0.059 0.000 0.810 627 A HN 1.521 nan 8.150 nan 0.000 0.445 628 G N -3.287 105.347 108.800 -0.277 0.000 2.721 628 G HA2 0.457 4.418 3.960 0.002 0.000 0.296 628 G HA3 0.457 4.418 3.960 0.002 0.000 0.296 628 G C -2.423 172.299 174.900 -0.296 0.000 1.383 628 G CA -0.249 44.683 45.100 -0.279 0.000 0.788 628 G HN -0.136 nan 8.290 nan 0.000 0.500 629 P HA 0.034 nan 4.420 nan 0.000 0.216 629 P C 0.864 178.050 177.300 -0.191 0.000 1.150 629 P CA 2.164 65.180 63.100 -0.140 0.000 0.843 629 P CB 0.323 31.978 31.700 -0.076 0.000 0.787 630 A N -2.031 120.634 122.820 -0.258 0.000 2.795 630 A HA 0.479 4.800 4.320 0.002 0.000 0.282 630 A C 0.095 177.393 177.584 -0.478 0.000 0.964 630 A CA -0.005 51.849 52.037 -0.305 0.000 1.045 630 A CB 0.030 18.976 19.000 -0.091 0.000 1.174 630 A HN 0.000 nan 8.150 nan 0.000 0.493 631 S N -0.001 115.235 115.700 -0.773 0.000 2.733 631 S HA 0.771 5.242 4.470 0.002 0.000 0.294 631 S C -1.449 172.713 174.600 -0.730 0.000 1.149 631 S CA -0.290 57.581 58.200 -0.548 0.000 1.034 631 S CB 0.232 63.257 63.200 -0.292 0.000 1.015 631 S HN 0.260 nan 8.310 nan 0.000 0.486 632 F N 2.507 122.457 119.950 -0.000 0.000 2.508 632 F HA 0.680 5.209 4.527 0.002 0.000 0.325 632 F C 0.356 176.153 175.800 -0.004 0.000 1.090 632 F CA -0.903 57.106 58.000 0.016 0.000 0.945 632 F CB 1.506 40.517 39.000 0.019 0.000 1.156 632 F HN 0.552 nan 8.300 nan 0.000 0.463 633 C N 3.056 122.471 119.300 0.192 0.000 2.482 633 C HA 0.742 5.203 4.460 0.002 0.000 0.317 633 C C -0.740 174.252 174.990 0.003 0.000 1.197 633 C CA -0.928 58.115 59.018 0.042 0.000 1.432 633 C CB 0.221 27.971 27.740 0.018 0.000 2.062 633 C HN 1.034 nan 8.230 nan 0.000 0.471 634 C N 7.449 126.665 119.300 -0.141 0.000 2.264 634 C HA 0.590 5.051 4.460 0.002 0.000 0.324 634 C C -0.150 174.596 174.990 -0.407 0.000 1.267 634 C CA -0.245 58.659 59.018 -0.189 0.000 1.618 634 C CB -0.692 26.974 27.740 -0.123 0.000 2.278 634 C HN 0.970 nan 8.230 nan 0.000 0.499 635 H N 5.854 124.604 119.070 -0.532 0.000 2.489 635 H HA 0.457 5.014 4.556 0.002 0.000 0.322 635 H C -0.379 174.619 175.328 -0.551 0.000 1.091 635 H CA 0.064 55.758 56.048 -0.591 0.000 1.291 635 H CB 1.366 30.606 29.762 -0.870 0.000 1.436 635 H HN 0.605 nan 8.280 nan 0.000 0.480 636 M N 3.089 122.369 119.600 -0.534 0.000 2.530 636 M HA 0.418 4.899 4.480 0.002 0.000 0.307 636 M C -1.391 174.530 176.300 -0.632 0.000 1.161 636 M CA -0.550 54.503 55.300 -0.412 0.000 0.903 636 M CB 2.094 34.511 32.600 -0.306 0.000 1.711 636 M HN 0.338 nan 8.290 nan 0.000 0.451 637 F N 0.595 120.608 119.950 0.104 0.000 2.613 637 F HA 0.495 5.023 4.527 0.002 0.000 0.310 637 F C -1.241 174.654 175.800 0.159 0.000 1.085 637 F CA -0.818 57.295 58.000 0.188 0.000 0.945 637 F CB 1.532 40.719 39.000 0.312 0.000 1.298 637 F HN 0.541 nan 8.300 nan 0.000 0.455 638 W N 3.333 124.719 121.300 0.144 0.000 2.429 638 W HA 0.628 5.290 4.660 0.002 0.000 0.314 638 W C -1.739 174.974 176.519 0.325 0.000 1.062 638 W CA -0.922 56.484 57.345 0.103 0.000 1.211 638 W CB 1.699 31.005 29.460 -0.258 0.000 1.305 638 W HN 0.459 nan 8.180 nan 0.000 0.476 639 C N 5.381 124.630 119.300 -0.086 0.000 2.408 639 C HA 0.425 4.886 4.460 0.002 0.000 0.321 639 C C -0.183 174.820 174.990 0.022 0.000 1.245 639 C CA -0.609 58.434 59.018 0.042 0.000 1.523 639 C CB 1.526 29.236 27.740 -0.049 0.000 2.178 639 C HN 0.469 nan 8.230 nan 0.000 0.488 640 E N 3.049 123.377 120.200 0.213 0.000 2.171 640 E HA 0.300 4.652 4.350 0.002 0.000 0.271 640 E C -1.640 175.036 176.600 0.127 0.000 0.916 640 E CA -1.191 55.352 56.400 0.237 0.000 0.774 640 E CB 1.745 31.672 29.700 0.379 0.000 1.128 640 E HN 0.550 nan 8.360 nan 0.000 0.403 641 P HA -0.017 nan 4.420 nan 0.000 0.227 641 P C -0.291 176.924 177.300 -0.142 0.000 1.161 641 P CA 0.743 63.867 63.100 0.040 0.000 0.788 641 P CB 0.518 32.224 31.700 0.011 0.000 0.822 642 N N -1.694 116.900 118.700 -0.178 0.000 3.308 642 N HA 0.396 5.137 4.740 0.002 0.000 0.276 642 N C -0.410 174.970 175.510 -0.217 0.000 1.533 642 N CA -0.437 52.423 53.050 -0.316 0.000 0.878 642 N CB -0.025 38.270 38.487 -0.320 0.000 1.566 642 N HN -0.186 nan 8.380 nan 0.000 0.546 643 A N -1.011 121.671 122.820 -0.230 0.000 2.337 643 A HA 0.600 4.921 4.320 0.002 0.000 0.227 643 A C 1.655 179.066 177.584 -0.289 0.000 1.259 643 A CA 0.584 52.483 52.037 -0.229 0.000 0.870 643 A CB -1.234 17.697 19.000 -0.114 0.000 0.927 643 A HN 0.838 nan 8.150 nan 0.000 0.497 644 A N 0.779 123.465 122.820 -0.224 0.000 1.858 644 A HA -0.144 4.177 4.320 0.002 0.000 0.216 644 A C 2.534 179.963 177.584 -0.259 0.000 1.190 644 A CA 2.275 54.190 52.037 -0.204 0.000 0.617 644 A CB -0.944 17.973 19.000 -0.138 0.000 0.827 644 A HN 1.049 nan 8.150 nan 0.000 0.443 645 S N -0.743 114.812 115.700 -0.241 0.000 2.406 645 S HA -0.080 4.392 4.470 0.002 0.000 0.228 645 S C 1.859 176.117 174.600 -0.570 0.000 1.020 645 S CA 1.305 59.364 58.200 -0.235 0.000 0.965 645 S CB -0.470 62.718 63.200 -0.020 0.000 0.798 645 S HN 0.428 nan 8.310 nan 0.000 0.488 646 L N 2.949 123.647 121.223 -0.875 0.000 2.027 646 L HA 0.018 4.360 4.340 0.002 0.000 0.206 646 L C 2.623 178.805 176.870 -1.146 0.000 1.074 646 L CA 2.238 56.267 54.840 -1.352 0.000 0.745 646 L CB -1.174 40.147 42.059 -1.230 0.000 0.898 646 L HN 0.562 nan 8.230 nan 0.000 0.433 647 S N -1.322 113.723 115.700 -1.092 0.000 2.368 647 S HA -0.211 4.260 4.470 0.002 0.000 0.225 647 S C 1.826 176.172 174.600 -0.424 0.000 1.030 647 S CA 1.221 58.893 58.200 -0.880 0.000 0.999 647 S CB -0.753 62.156 63.200 -0.485 0.000 0.844 647 S HN 0.603 nan 8.310 nan 0.000 0.459 648 E N 1.866 121.858 120.200 -0.348 0.000 2.051 648 E HA -0.058 4.293 4.350 0.002 0.000 0.192 648 E C 2.469 178.959 176.600 -0.183 0.000 0.991 648 E CA 1.135 57.410 56.400 -0.208 0.000 0.799 648 E CB -0.483 29.123 29.700 -0.156 0.000 0.748 648 E HN 0.693 nan 8.360 nan 0.000 0.449 649 A N 0.675 123.356 122.820 -0.231 0.000 1.902 649 A HA -0.168 4.154 4.320 0.002 0.000 0.217 649 A C 2.475 179.967 177.584 -0.153 0.000 1.181 649 A CA 1.397 53.352 52.037 -0.136 0.000 0.623 649 A CB -0.639 18.316 19.000 -0.075 0.000 0.818 649 A HN 0.135 nan 8.150 nan 0.000 0.443 650 V N -0.124 119.641 119.914 -0.248 0.000 2.379 650 V HA -0.272 3.849 4.120 0.002 0.000 0.245 650 V C 2.689 178.718 176.094 -0.108 0.000 1.044 650 V CA 2.118 64.316 62.300 -0.170 0.000 1.036 650 V CB -0.829 30.915 31.823 -0.131 0.000 0.664 650 V HN 0.745 nan 8.190 nan 0.000 0.453 651 Q N 0.114 119.851 119.800 -0.105 0.000 2.061 651 Q HA -0.239 4.102 4.340 0.002 0.000 0.204 651 Q C 2.296 178.260 176.000 -0.061 0.000 0.984 651 Q CA 2.091 57.849 55.803 -0.075 0.000 0.846 651 Q CB -0.275 28.417 28.738 -0.077 0.000 0.902 651 Q HN 0.621 nan 8.270 nan 0.000 0.421 652 A N 0.919 123.700 122.820 -0.064 0.000 1.883 652 A HA -0.189 4.132 4.320 0.002 0.000 0.217 652 A C 2.317 179.881 177.584 -0.032 0.000 1.186 652 A CA 1.946 53.958 52.037 -0.041 0.000 0.624 652 A CB -1.087 17.889 19.000 -0.040 0.000 0.822 652 A HN 0.578 nan 8.150 nan 0.000 0.444 653 A N -0.820 121.973 122.820 -0.044 0.000 1.883 653 A HA -0.228 4.094 4.320 0.002 0.000 0.217 653 A C 2.336 179.902 177.584 -0.029 0.000 1.186 653 A CA 1.866 53.879 52.037 -0.039 0.000 0.624 653 A CB -1.421 17.545 19.000 -0.058 0.000 0.822 653 A HN 0.656 nan 8.150 nan 0.000 0.444 654 C N -0.826 118.452 119.300 -0.037 0.000 2.429 654 C HA -0.132 4.330 4.460 0.002 0.000 0.277 654 C C 2.907 177.911 174.990 0.024 0.000 1.262 654 C CA 1.405 60.412 59.018 -0.019 0.000 1.733 654 C CB -1.334 26.383 27.740 -0.038 0.000 2.010 654 C HN 0.641 nan 8.230 nan 0.000 0.483 655 M N -0.234 119.378 119.600 0.020 0.000 2.156 655 M HA -0.082 4.399 4.480 0.002 0.000 0.264 655 M C 2.313 178.662 176.300 0.082 0.000 1.067 655 M CA 1.442 56.779 55.300 0.062 0.000 1.131 655 M CB -0.524 32.094 32.600 0.030 0.000 1.368 655 M HN 0.360 nan 8.290 nan 0.000 0.416 656 L N -0.059 121.185 121.223 0.035 0.000 2.017 656 L HA -0.233 4.109 4.340 0.002 0.000 0.208 656 L C 2.756 179.637 176.870 0.018 0.000 1.073 656 L CA 1.529 56.379 54.840 0.016 0.000 0.745 656 L CB -0.404 41.653 42.059 -0.003 0.000 0.894 656 L HN 0.249 nan 8.230 nan 0.000 0.432 657 R N -0.617 119.897 120.500 0.024 0.000 2.091 657 R HA -0.276 4.065 4.340 0.002 0.000 0.238 657 R C 2.198 178.533 176.300 0.058 0.000 1.136 657 R CA 1.963 58.076 56.100 0.022 0.000 0.959 657 R CB -1.073 29.233 30.300 0.010 0.000 0.856 657 R HN 0.371 nan 8.270 nan 0.000 0.437 658 Y N 0.709 120.986 120.300 -0.037 0.000 2.128 658 Y HA -0.240 4.311 4.550 0.002 0.000 0.284 658 Y C 2.238 178.122 175.900 -0.026 0.000 1.154 658 Y CA 2.285 60.367 58.100 -0.031 0.000 1.149 658 Y CB -0.635 37.811 38.460 -0.024 0.000 0.976 658 Y HN 0.206 nan 8.280 nan 0.000 0.505 659 Q N 0.783 120.502 119.800 -0.136 0.000 2.084 659 Q HA -0.173 4.168 4.340 0.002 0.000 0.202 659 Q C 2.151 178.049 176.000 -0.169 0.000 0.978 659 Q CA 2.171 57.847 55.803 -0.212 0.000 0.844 659 Q CB -0.242 28.444 28.738 -0.087 0.000 0.898 659 Q HN 0.476 nan 8.270 nan 0.000 0.426 660 K N -1.003 119.339 120.400 -0.097 0.000 2.103 660 K HA -0.132 4.189 4.320 0.002 0.000 0.207 660 K C 2.219 178.765 176.600 -0.090 0.000 1.048 660 K CA 1.317 57.558 56.287 -0.077 0.000 0.930 660 K CB -0.207 32.265 32.500 -0.047 0.000 0.716 660 K HN 0.297 nan 8.250 nan 0.000 0.444 661 C N 0.791 120.029 119.300 -0.104 0.000 2.453 661 C HA -0.043 4.418 4.460 0.002 0.000 0.277 661 C C 2.509 177.415 174.990 -0.140 0.000 1.262 661 C CA 0.343 59.301 59.018 -0.099 0.000 1.718 661 C CB -0.796 26.910 27.740 -0.058 0.000 2.031 661 C HN 0.440 nan 8.230 nan 0.000 0.480 662 L N 0.734 121.803 121.223 -0.256 0.000 2.043 662 L HA -0.229 4.113 4.340 0.002 0.000 0.212 662 L C 2.241 179.022 176.870 -0.148 0.000 1.075 662 L CA 1.959 56.652 54.840 -0.245 0.000 0.752 662 L CB -0.691 41.136 42.059 -0.387 0.000 0.891 662 L HN 0.357 nan 8.230 nan 0.000 0.432 663 D N -0.598 119.720 120.400 -0.137 0.000 2.117 663 D HA -0.114 4.527 4.640 0.002 0.000 0.198 663 D C 2.164 178.424 176.300 -0.066 0.000 0.982 663 D CA 1.198 55.144 54.000 -0.091 0.000 0.828 663 D CB 0.099 40.850 40.800 -0.082 0.000 0.967 663 D HN 0.271 nan 8.370 nan 0.000 0.464 664 A N 0.462 123.243 122.820 -0.064 0.000 1.908 664 A HA -0.180 4.141 4.320 0.002 0.000 0.218 664 A C 2.095 179.655 177.584 -0.041 0.000 1.181 664 A CA 1.245 53.255 52.037 -0.046 0.000 0.627 664 A CB -0.410 18.564 19.000 -0.043 0.000 0.818 664 A HN 0.164 nan 8.150 nan 0.000 0.445 665 R N 0.173 120.644 120.500 -0.047 0.000 2.276 665 R HA -0.013 4.328 4.340 0.002 0.000 0.203 665 R C 1.392 177.672 176.300 -0.033 0.000 1.017 665 R CA 1.022 57.100 56.100 -0.036 0.000 1.010 665 R CB -0.204 30.076 30.300 -0.034 0.000 0.900 665 R HN 0.642 nan 8.270 nan 0.000 0.469 666 S N -0.533 115.143 115.700 -0.040 0.000 2.573 666 S HA 0.188 4.659 4.470 0.002 0.000 0.244 666 S C 0.231 174.815 174.600 -0.028 0.000 0.984 666 S CA -0.487 57.692 58.200 -0.034 0.000 1.001 666 S CB 0.372 63.547 63.200 -0.042 0.000 0.788 666 S HN 0.121 nan 8.310 nan 0.000 0.456 667 Q N 0.000 119.785 119.800 -0.025 0.000 2.315 667 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 667 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 667 Q CB 0.000 28.724 28.738 -0.022 0.000 1.108 667 Q HN 0.000 nan 8.270 nan 0.000 0.481