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 2vxc_1_A DATA FIRST_RESID 537 DATA SEQUENCE QLIFDDCVFA FSGPVHEDAY DRSALETVVQ DHGGLVLDTG LRPLFNDPFK DATA SEQUENCE SKQKKLRHLK PQKRSKSWNQ AFVVSDTFSR KVKYLEALAF NIPCVHPQFI DATA SEQUENCE KQCLKMNRVV DFSPYLLASG YSHRLDCTLS QRIEPFDTTD SLYDRLLARK DATA SEQUENCE GPLFGKKILF IIXXXXXXXX XXXNTEQGQK ALAHVYHALA LGADVEIRPN DATA SEQUENCE VAHLECDLIL TMDGXXXXXX XXPVVDPEWI VECLISQSDI ST 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 537 Q C 0.000 176.006 176.000 0.010 0.000 1.003 537 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 537 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 538 L N 2.078 123.317 121.223 0.026 0.000 2.264 538 L HA 0.374 4.717 4.340 0.004 0.000 0.289 538 L C 1.395 178.283 176.870 0.031 0.000 1.044 538 L CA 0.037 54.899 54.840 0.037 0.000 0.807 538 L CB 0.690 42.784 42.059 0.058 0.000 1.192 538 L HN 0.724 nan 8.230 nan 0.000 0.425 539 I N 2.138 122.677 120.570 -0.051 0.000 2.121 539 I HA -0.368 3.805 4.170 0.004 0.000 0.243 539 I C 1.008 176.992 176.117 -0.221 0.000 1.047 539 I CA 2.080 63.224 61.300 -0.260 0.000 1.308 539 I CB -0.299 37.325 38.000 -0.627 0.000 1.015 539 I HN 0.516 nan 8.210 nan 0.000 0.410 540 F N 0.782 120.834 119.950 0.171 0.000 2.777 540 F HA 0.025 4.555 4.527 0.005 0.000 0.291 540 F C 1.563 177.500 175.800 0.229 0.000 1.187 540 F CA -0.403 57.738 58.000 0.234 0.000 1.406 540 F CB -0.414 38.746 39.000 0.266 0.000 0.982 540 F HN 0.052 nan 8.300 nan 0.000 0.509 541 D N 1.221 121.787 120.400 0.276 0.000 2.133 541 D HA -0.225 4.418 4.640 0.004 0.000 0.192 541 D C 1.118 177.597 176.300 0.299 0.000 1.001 541 D CA 1.758 55.899 54.000 0.235 0.000 0.844 541 D CB 0.084 40.973 40.800 0.149 0.000 0.944 541 D HN 0.249 nan 8.370 nan 0.000 0.447 542 D N -0.786 119.794 120.400 0.298 0.000 2.538 542 D HA 0.130 4.773 4.640 0.004 0.000 0.231 542 D C -0.388 176.103 176.300 0.318 0.000 1.229 542 D CA -0.220 53.992 54.000 0.354 0.000 0.828 542 D CB -0.007 40.915 40.800 0.203 0.000 1.035 542 D HN 0.142 nan 8.370 nan 0.000 0.495 543 C N 1.040 120.508 119.300 0.281 0.000 2.341 543 C HA 0.541 5.004 4.460 0.004 0.000 0.338 543 C C 0.625 175.568 174.990 -0.077 0.000 1.257 543 C CA -0.763 58.336 59.018 0.136 0.000 1.883 543 C CB 1.664 29.677 27.740 0.455 0.000 2.334 543 C HN -0.004 nan 8.230 nan 0.000 0.524 544 V N 3.246 122.940 119.914 -0.365 0.000 2.472 544 V HA 0.545 4.668 4.120 0.004 0.000 0.290 544 V C -0.498 175.379 176.094 -0.361 0.000 1.037 544 V CA -0.128 61.904 62.300 -0.445 0.000 0.908 544 V CB 1.154 32.595 31.823 -0.636 0.000 0.985 544 V HN 0.711 nan 8.190 nan 0.000 0.454 545 F N 2.177 122.039 119.950 -0.148 0.000 2.546 545 F HA 0.842 5.371 4.527 0.004 0.000 0.320 545 F C 0.311 176.057 175.800 -0.090 0.000 1.076 545 F CA -0.510 57.418 58.000 -0.119 0.000 0.928 545 F CB 2.153 41.068 39.000 -0.141 0.000 1.189 545 F HN 0.562 nan 8.300 nan 0.000 0.465 546 A N 2.188 125.026 122.820 0.030 0.000 2.475 546 A HA 0.839 5.162 4.320 0.004 0.000 0.301 546 A C -1.898 175.667 177.584 -0.031 0.000 1.059 546 A CA -0.491 51.602 52.037 0.094 0.000 0.710 546 A CB 0.851 19.890 19.000 0.066 0.000 1.288 546 A HN 0.517 nan 8.150 nan 0.000 0.408 547 F N 0.824 120.856 119.950 0.136 0.000 2.469 547 F HA 0.713 5.242 4.527 0.004 0.000 0.332 547 F C 0.819 176.720 175.800 0.168 0.000 1.103 547 F CA -0.212 57.890 58.000 0.169 0.000 0.979 547 F CB 2.446 41.564 39.000 0.196 0.000 1.137 547 F HN 0.504 nan 8.300 nan 0.000 0.463 548 S N 1.185 117.093 115.700 0.347 0.000 2.600 548 S HA 0.790 5.263 4.470 0.004 0.000 0.300 548 S C 0.234 175.010 174.600 0.294 0.000 1.087 548 S CA 0.219 58.580 58.200 0.269 0.000 0.965 548 S CB 1.240 64.590 63.200 0.250 0.000 1.089 548 S HN 1.318 nan 8.310 nan 0.000 0.496 549 G N 3.395 112.293 108.800 0.163 0.000 2.566 549 G HA2 -0.203 3.760 3.960 0.004 0.000 0.280 549 G HA3 -0.203 3.760 3.960 0.004 0.000 0.280 549 G C -2.726 172.169 174.900 -0.010 0.000 1.225 549 G CA -0.362 44.787 45.100 0.083 0.000 0.966 549 G HN 0.715 nan 8.290 nan 0.000 0.560 550 P HA 0.309 nan 4.420 nan 0.000 0.266 550 P C 1.246 178.520 177.300 -0.043 0.000 1.195 550 P CA 0.010 63.087 63.100 -0.039 0.000 0.768 550 P CB 0.851 32.434 31.700 -0.196 0.000 0.838 551 V N 2.047 121.920 119.914 -0.068 0.000 2.490 551 V HA -0.165 3.957 4.120 0.004 0.000 0.250 551 V C 0.928 176.780 176.094 -0.402 0.000 1.061 551 V CA 1.753 63.885 62.300 -0.280 0.000 1.064 551 V CB -0.972 30.584 31.823 -0.446 0.000 0.670 551 V HN 0.584 nan 8.190 nan 0.000 0.461 552 H N 0.017 119.076 119.070 -0.019 0.000 2.495 552 H HA 0.382 4.941 4.556 0.005 0.000 0.348 552 H C 0.005 175.316 175.328 -0.028 0.000 1.113 552 H CA -0.978 55.056 56.048 -0.024 0.000 1.195 552 H CB 1.017 30.771 29.762 -0.013 0.000 1.521 552 H HN 0.268 nan 8.280 nan 0.000 0.509 553 E N 2.241 122.499 120.200 0.097 0.000 2.708 553 E HA -0.139 4.214 4.350 0.004 0.000 0.260 553 E C 0.028 176.640 176.600 0.019 0.000 0.937 553 E CA 0.804 57.219 56.400 0.026 0.000 0.953 553 E CB 0.237 29.948 29.700 0.019 0.000 0.915 553 E HN 0.612 nan 8.360 nan 0.000 0.487 554 D N 1.299 121.683 120.400 -0.026 0.000 3.039 554 D HA -0.274 4.368 4.640 0.004 0.000 0.222 554 D C 0.885 177.193 176.300 0.013 0.000 1.179 554 D CA 1.038 55.023 54.000 -0.026 0.000 0.880 554 D CB -1.093 39.701 40.800 -0.009 0.000 1.115 554 D HN 0.594 nan 8.370 nan 0.000 0.416 555 A N -0.523 122.320 122.820 0.040 0.000 1.972 555 A HA 0.093 4.415 4.320 0.004 0.000 0.219 555 A C 0.887 178.594 177.584 0.205 0.000 1.169 555 A CA 1.779 53.896 52.037 0.133 0.000 0.635 555 A CB -0.163 18.959 19.000 0.203 0.000 0.810 555 A HN 0.564 nan 8.150 nan 0.000 0.446 556 Y N -4.198 116.112 120.300 0.017 0.000 2.609 556 Y HA 0.622 5.174 4.550 0.004 0.000 0.336 556 Y C -1.355 174.542 175.900 -0.005 0.000 1.129 556 Y CA -1.954 56.149 58.100 0.005 0.000 1.040 556 Y CB 0.516 38.970 38.460 -0.010 0.000 1.310 556 Y HN -0.107 nan 8.280 nan 0.000 0.460 557 D N 2.551 123.016 120.400 0.108 0.000 2.558 557 D HA 0.151 4.793 4.640 0.004 0.000 0.221 557 D C 1.130 177.419 176.300 -0.018 0.000 1.143 557 D CA 0.143 54.133 54.000 -0.016 0.000 1.010 557 D CB 0.312 41.118 40.800 0.010 0.000 1.068 557 D HN 0.797 nan 8.370 nan 0.000 0.511 558 R N 1.103 121.474 120.500 -0.214 0.000 2.080 558 R HA -0.206 4.136 4.340 0.004 0.000 0.236 558 R C 1.960 178.103 176.300 -0.261 0.000 1.137 558 R CA 2.122 58.118 56.100 -0.172 0.000 0.943 558 R CB -0.056 30.068 30.300 -0.293 0.000 0.846 558 R HN 0.347 nan 8.270 nan 0.000 0.431 559 S N 0.482 116.059 115.700 -0.205 0.000 2.389 559 S HA -0.270 4.203 4.470 0.004 0.000 0.231 559 S C 2.137 176.640 174.600 -0.163 0.000 1.052 559 S CA 1.413 59.509 58.200 -0.173 0.000 1.053 559 S CB -0.672 62.458 63.200 -0.117 0.000 0.886 559 S HN 0.555 nan 8.310 nan 0.000 0.456 560 A N 2.082 124.829 122.820 -0.122 0.000 1.840 560 A HA 0.223 4.546 4.320 0.004 0.000 0.214 560 A C 2.359 179.877 177.584 -0.110 0.000 1.198 560 A CA 1.235 53.221 52.037 -0.085 0.000 0.608 560 A CB -0.905 18.071 19.000 -0.039 0.000 0.839 560 A HN 0.468 nan 8.150 nan 0.000 0.443 561 L N -0.462 120.689 121.223 -0.119 0.000 2.013 561 L HA -0.283 4.060 4.340 0.004 0.000 0.212 561 L C 2.652 179.349 176.870 -0.288 0.000 1.073 561 L CA 2.032 56.792 54.840 -0.133 0.000 0.753 561 L CB -0.762 41.306 42.059 0.014 0.000 0.890 561 L HN 0.521 nan 8.230 nan 0.000 0.432 562 E N -0.686 119.158 120.200 -0.593 0.000 2.097 562 E HA -0.229 4.124 4.350 0.004 0.000 0.196 562 E C 2.035 178.505 176.600 -0.216 0.000 1.000 562 E CA 1.967 58.032 56.400 -0.558 0.000 0.804 562 E CB -0.156 29.217 29.700 -0.545 0.000 0.740 562 E HN 0.485 nan 8.360 nan 0.000 0.454 563 T N 0.718 115.177 114.554 -0.158 0.000 2.643 563 T HA -0.160 4.192 4.350 0.004 0.000 0.264 563 T C 2.121 176.818 174.700 -0.005 0.000 1.045 563 T CA 1.554 63.616 62.100 -0.064 0.000 1.155 563 T CB -0.398 68.440 68.868 -0.049 0.000 0.863 563 T HN -0.015 nan 8.240 nan 0.000 0.420 564 V N 1.493 121.407 119.914 0.001 0.000 2.250 564 V HA -0.223 3.900 4.120 0.004 0.000 0.253 564 V C 2.660 178.856 176.094 0.169 0.000 1.065 564 V CA 1.793 64.150 62.300 0.095 0.000 1.039 564 V CB -1.172 30.659 31.823 0.014 0.000 0.647 564 V HN 0.315 nan 8.190 nan 0.000 0.446 565 V N -0.646 119.251 119.914 -0.029 0.000 2.295 565 V HA -0.343 3.780 4.120 0.004 0.000 0.246 565 V C 2.502 178.661 176.094 0.109 0.000 1.049 565 V CA 2.355 64.583 62.300 -0.121 0.000 1.024 565 V CB -0.759 30.727 31.823 -0.563 0.000 0.648 565 V HN 0.568 nan 8.190 nan 0.000 0.447 566 Q N -0.309 119.526 119.800 0.059 0.000 2.030 566 Q HA -0.254 4.089 4.340 0.004 0.000 0.204 566 Q C 2.079 178.145 176.000 0.110 0.000 0.986 566 Q CA 1.954 57.808 55.803 0.086 0.000 0.843 566 Q CB -0.341 28.422 28.738 0.041 0.000 0.904 566 Q HN 0.573 nan 8.270 nan 0.000 0.420 567 D N -0.430 120.031 120.400 0.102 0.000 2.280 567 D HA -0.153 4.489 4.640 0.004 0.000 0.206 567 D C 0.657 176.925 176.300 -0.053 0.000 0.988 567 D CA 1.202 55.225 54.000 0.038 0.000 0.886 567 D CB -0.055 40.784 40.800 0.066 0.000 0.914 567 D HN 0.409 nan 8.370 nan 0.000 0.473 568 H N -1.656 117.488 119.070 0.122 0.000 2.475 568 H HA 0.351 4.910 4.556 0.004 0.000 0.276 568 H C 1.226 176.663 175.328 0.182 0.000 1.126 568 H CA 0.349 56.475 56.048 0.130 0.000 1.023 568 H CB 0.818 30.655 29.762 0.126 0.000 1.669 568 H HN 0.137 nan 8.280 nan 0.000 0.573 569 G N 0.830 109.767 108.800 0.230 0.000 2.176 569 G HA2 -0.251 3.711 3.960 0.004 0.000 0.253 569 G HA3 -0.251 3.711 3.960 0.004 0.000 0.253 569 G C 0.768 175.835 174.900 0.278 0.000 0.979 569 G CA 0.015 45.242 45.100 0.212 0.000 0.641 569 G HN 0.641 nan 8.290 nan 0.000 0.530 570 G N -0.535 108.462 108.800 0.329 0.000 2.444 570 G HA2 0.636 4.598 3.960 0.004 0.000 0.268 570 G HA3 0.636 4.598 3.960 0.004 0.000 0.268 570 G C -0.126 174.892 174.900 0.196 0.000 1.203 570 G CA -0.128 45.166 45.100 0.324 0.000 0.835 570 G HN 0.997 nan 8.290 nan 0.000 0.543 571 L N 2.040 123.339 121.223 0.127 0.000 2.312 571 L HA 0.601 4.943 4.340 0.004 0.000 0.281 571 L C -0.346 176.550 176.870 0.044 0.000 1.070 571 L CA -0.320 54.525 54.840 0.008 0.000 0.805 571 L CB 1.843 43.733 42.059 -0.281 0.000 1.174 571 L HN 0.222 nan 8.230 nan 0.000 0.434 572 V N 6.720 126.672 119.914 0.064 0.000 2.376 572 V HA 0.329 4.452 4.120 0.004 0.000 0.287 572 V C -0.124 176.020 176.094 0.082 0.000 1.015 572 V CA -0.554 61.825 62.300 0.131 0.000 0.834 572 V CB 1.275 33.192 31.823 0.158 0.000 1.001 572 V HN 0.568 nan 8.190 nan 0.000 0.428 573 L N 4.061 125.326 121.223 0.069 0.000 2.268 573 L HA 0.400 4.743 4.340 0.004 0.000 0.289 573 L C 1.026 177.956 176.870 0.100 0.000 1.064 573 L CA -0.292 54.579 54.840 0.052 0.000 0.824 573 L CB 0.707 42.770 42.059 0.008 0.000 1.202 573 L HN 0.580 nan 8.230 nan 0.000 0.433 574 D N 1.076 121.528 120.400 0.088 0.000 2.224 574 D HA -0.105 4.538 4.640 0.004 0.000 0.205 574 D C 1.821 178.174 176.300 0.088 0.000 0.965 574 D CA 1.598 55.654 54.000 0.093 0.000 0.852 574 D CB 0.459 41.296 40.800 0.062 0.000 0.947 574 D HN 0.654 nan 8.370 nan 0.000 0.494 575 T N -2.702 111.898 114.554 0.077 0.000 3.107 575 T HA 0.437 4.790 4.350 0.004 0.000 0.249 575 T C 1.077 175.827 174.700 0.083 0.000 1.096 575 T CA 0.421 62.563 62.100 0.070 0.000 1.012 575 T CB 1.016 69.919 68.868 0.058 0.000 0.977 575 T HN 0.239 nan 8.240 nan 0.000 0.527 576 G N 1.163 110.023 108.800 0.099 0.000 2.378 576 G HA2 -0.005 3.958 3.960 0.004 0.000 0.198 576 G HA3 -0.005 3.958 3.960 0.004 0.000 0.198 576 G C -0.400 174.577 174.900 0.130 0.000 1.223 576 G CA -0.334 44.836 45.100 0.116 0.000 1.088 576 G HN 0.202 nan 8.290 nan 0.000 0.530 577 L N 1.067 122.416 121.223 0.210 0.000 2.693 577 L HA 0.375 4.717 4.340 0.004 0.000 0.235 577 L C 2.755 179.825 176.870 0.332 0.000 1.127 577 L CA 0.616 55.605 54.840 0.248 0.000 0.914 577 L CB -0.305 41.971 42.059 0.361 0.000 1.193 577 L HN 0.584 nan 8.230 nan 0.000 0.502 578 R N 0.463 121.170 120.500 0.346 0.000 2.117 578 R HA -0.174 4.169 4.340 0.004 0.000 0.243 578 R C -0.475 176.003 176.300 0.296 0.000 1.143 578 R CA 1.409 57.743 56.100 0.390 0.000 0.968 578 R CB -1.533 28.875 30.300 0.180 0.000 0.863 578 R HN 0.295 nan 8.270 nan 0.000 0.444 579 P HA -0.182 nan 4.420 nan 0.000 0.218 579 P C 1.062 178.408 177.300 0.075 0.000 1.150 579 P CA 1.382 64.553 63.100 0.118 0.000 0.841 579 P CB -0.107 31.643 31.700 0.084 0.000 0.784 580 L N -3.975 117.249 121.223 0.001 0.000 2.551 580 L HA 0.002 4.345 4.340 0.004 0.000 0.228 580 L C 0.728 177.254 176.870 -0.572 0.000 1.153 580 L CA 0.483 55.161 54.840 -0.269 0.000 0.851 580 L CB -0.386 41.398 42.059 -0.457 0.000 0.959 580 L HN -0.085 nan 8.230 nan 0.000 0.451 581 F N -0.985 118.939 119.950 -0.043 0.000 2.631 581 F HA 0.300 4.831 4.527 0.007 0.000 0.328 581 F C 0.565 176.377 175.800 0.019 0.000 1.067 581 F CA -1.530 56.440 58.000 -0.050 0.000 0.969 581 F CB 0.563 39.499 39.000 -0.106 0.000 1.332 581 F HN -0.087 nan 8.300 nan 0.000 0.490 582 N N 0.327 119.153 118.700 0.208 0.000 2.340 582 N HA -0.047 4.696 4.740 0.004 0.000 0.236 582 N C -1.031 174.546 175.510 0.112 0.000 1.296 582 N CA -0.129 52.989 53.050 0.113 0.000 0.896 582 N CB 0.607 39.125 38.487 0.052 0.000 1.127 582 N HN 0.537 nan 8.380 nan 0.000 0.442 583 D N -0.232 120.203 120.400 0.057 0.000 2.359 583 D HA 0.289 4.932 4.640 0.004 0.000 0.230 583 D C -1.795 174.420 176.300 -0.142 0.000 1.118 583 D CA -2.273 51.732 54.000 0.008 0.000 0.844 583 D CB 1.240 42.081 40.800 0.068 0.000 1.059 583 D HN 0.278 nan 8.370 nan 0.000 0.493 584 P HA -0.008 nan 4.420 nan 0.000 0.222 584 P C 0.526 177.612 177.300 -0.357 0.000 1.147 584 P CA 0.855 63.660 63.100 -0.491 0.000 0.790 584 P CB -0.022 31.192 31.700 -0.811 0.000 0.780 585 F N -2.183 117.823 119.950 0.093 0.000 2.641 585 F HA 0.317 4.849 4.527 0.008 0.000 0.302 585 F C 2.236 178.070 175.800 0.056 0.000 1.098 585 F CA -0.264 57.777 58.000 0.068 0.000 1.318 585 F CB -1.000 38.042 39.000 0.070 0.000 1.035 585 F HN -0.210 nan 8.300 nan 0.000 0.551 586 K N 1.075 121.553 120.400 0.129 0.000 1.969 586 K HA -0.019 4.304 4.320 0.004 0.000 0.223 586 K C 1.456 178.112 176.600 0.092 0.000 1.048 586 K CA 1.703 58.050 56.287 0.100 0.000 0.983 586 K CB -1.492 31.043 32.500 0.058 0.000 0.738 586 K HN 0.398 nan 8.250 nan 0.000 0.446 587 S N 0.900 116.642 115.700 0.069 0.000 3.158 587 S HA 0.518 4.991 4.470 0.004 0.000 0.215 587 S C 0.567 175.212 174.600 0.076 0.000 1.359 587 S CA 0.312 58.549 58.200 0.062 0.000 0.974 587 S CB -0.660 62.565 63.200 0.041 0.000 1.336 587 S HN 0.830 nan 8.310 nan 0.000 0.488 588 K N 1.046 121.514 120.400 0.112 0.000 2.307 588 K HA 0.493 4.815 4.320 0.004 0.000 0.219 588 K C 0.845 177.500 176.600 0.093 0.000 1.220 588 K CA 0.534 56.907 56.287 0.143 0.000 1.208 588 K CB -1.556 31.059 32.500 0.192 0.000 1.270 588 K HN 1.004 nan 8.250 nan 0.000 0.225 589 Q N 0.373 120.213 119.800 0.067 0.000 2.496 589 Q HA 0.627 4.970 4.340 0.004 0.000 0.299 589 Q C 1.367 177.391 176.000 0.041 0.000 1.044 589 Q CA 0.875 56.706 55.803 0.046 0.000 0.700 589 Q CB -0.282 28.476 28.738 0.033 0.000 3.313 589 Q HN 1.055 nan 8.270 nan 0.000 0.449 590 K N 0.324 120.741 120.400 0.028 0.000 2.419 590 K HA 0.658 4.981 4.320 0.004 0.000 0.244 590 K C -0.209 176.398 176.600 0.012 0.000 1.045 590 K CA 0.105 56.404 56.287 0.020 0.000 1.004 590 K CB -0.183 32.325 32.500 0.014 0.000 1.376 590 K HN 1.538 nan 8.250 nan 0.000 0.460 591 K N -0.552 119.857 120.400 0.016 0.000 2.183 591 K HA 0.551 4.873 4.320 0.004 0.000 0.224 591 K C -0.897 175.726 176.600 0.039 0.000 1.814 591 K CA 0.134 56.443 56.287 0.036 0.000 0.702 591 K CB -1.727 30.793 32.500 0.033 0.000 1.395 591 K HN 1.983 nan 8.250 nan 0.000 0.348 592 L N -0.564 120.683 121.223 0.040 0.000 2.422 592 L HA 1.028 5.370 4.340 0.004 0.000 0.264 592 L C 0.451 177.314 176.870 -0.012 0.000 0.984 592 L CA -0.605 54.249 54.840 0.024 0.000 0.819 592 L CB 0.767 42.862 42.059 0.060 0.000 1.330 592 L HN 1.627 nan 8.230 nan 0.000 0.410 593 R N 1.575 122.037 120.500 -0.064 0.000 2.490 593 R HA 0.574 4.917 4.340 0.004 0.000 0.280 593 R C 0.624 176.818 176.300 -0.176 0.000 1.077 593 R CA 0.114 56.126 56.100 -0.147 0.000 1.065 593 R CB -0.346 29.828 30.300 -0.210 0.000 1.003 593 R HN 1.574 nan 8.270 nan 0.000 0.470 594 H N 0.723 119.773 119.070 -0.033 0.000 2.871 594 H HA 0.119 4.677 4.556 0.004 0.000 0.377 594 H C -0.117 175.178 175.328 -0.056 0.000 1.307 594 H CA -0.259 55.760 56.048 -0.048 0.000 1.449 594 H CB 0.330 30.091 29.762 -0.001 0.000 1.452 594 H HN 0.484 nan 8.280 nan 0.000 0.619 595 L N 0.301 121.553 121.223 0.047 0.000 2.456 595 L HA 0.349 4.691 4.340 0.004 0.000 0.272 595 L C 0.901 177.857 176.870 0.143 0.000 1.189 595 L CA 0.096 54.928 54.840 -0.014 0.000 0.846 595 L CB 0.118 42.032 42.059 -0.243 0.000 1.111 595 L HN 0.823 nan 8.230 nan 0.000 0.475 596 K N 3.387 123.882 120.400 0.159 0.000 2.318 596 K HA 0.699 5.022 4.320 0.004 0.000 0.249 596 K C -2.858 173.826 176.600 0.140 0.000 0.942 596 K CA -1.826 54.539 56.287 0.130 0.000 0.808 596 K CB 1.269 33.790 32.500 0.034 0.000 1.189 596 K HN 0.354 nan 8.250 nan 0.000 0.428 597 P HA 0.120 nan 4.420 nan 0.000 0.282 597 P C -0.597 176.661 177.300 -0.070 0.000 1.274 597 P CA -0.283 62.590 63.100 -0.379 0.000 0.770 597 P CB 0.861 32.185 31.700 -0.626 0.000 0.867 598 Q N 2.925 122.689 119.800 -0.060 0.000 2.349 598 Q HA -0.074 4.269 4.340 0.004 0.000 0.287 598 Q C 0.741 176.824 176.000 0.138 0.000 1.044 598 Q CA 0.143 55.981 55.803 0.059 0.000 0.918 598 Q CB 0.601 29.357 28.738 0.030 0.000 1.242 598 Q HN 0.101 nan 8.270 nan 0.000 0.405 599 K N 2.786 123.236 120.400 0.083 0.000 2.211 599 K HA -0.212 4.111 4.320 0.004 0.000 0.204 599 K C 1.855 178.370 176.600 -0.142 0.000 1.047 599 K CA 1.695 57.922 56.287 -0.100 0.000 0.935 599 K CB -0.177 32.222 32.500 -0.168 0.000 0.728 599 K HN 0.676 nan 8.250 nan 0.000 0.452 600 R N 0.523 120.983 120.500 -0.067 0.000 2.096 600 R HA -0.186 4.156 4.340 0.004 0.000 0.240 600 R C 1.773 177.949 176.300 -0.206 0.000 1.139 600 R CA 2.234 58.259 56.100 -0.126 0.000 0.952 600 R CB -0.493 29.823 30.300 0.028 0.000 0.854 600 R HN 0.316 nan 8.270 nan 0.000 0.436 601 S N 0.180 115.907 115.700 0.046 0.000 2.488 601 S HA -0.160 4.312 4.470 0.004 0.000 0.246 601 S C 1.549 176.162 174.600 0.021 0.000 0.992 601 S CA 1.461 59.761 58.200 0.166 0.000 0.963 601 S CB -0.218 63.039 63.200 0.096 0.000 0.754 601 S HN 0.430 nan 8.310 nan 0.000 0.519 602 K N 1.486 121.807 120.400 -0.132 0.000 2.283 602 K HA -0.014 4.308 4.320 0.004 0.000 0.202 602 K C 2.119 178.550 176.600 -0.282 0.000 1.048 602 K CA 1.233 57.404 56.287 -0.192 0.000 0.948 602 K CB -0.181 32.109 32.500 -0.349 0.000 0.742 602 K HN 0.682 nan 8.250 nan 0.000 0.458 603 S N -0.694 114.678 115.700 -0.547 0.000 2.593 603 S HA 0.048 4.520 4.470 0.004 0.000 0.217 603 S C 0.081 174.197 174.600 -0.807 0.000 0.966 603 S CA -0.560 57.188 58.200 -0.752 0.000 0.914 603 S CB 0.006 62.580 63.200 -1.042 0.000 0.776 603 S HN 0.164 nan 8.310 nan 0.000 0.523 604 W N 1.766 123.034 121.300 -0.054 0.000 2.975 604 W HA 0.445 5.108 4.660 0.005 0.000 0.342 604 W C 0.046 176.492 176.519 -0.121 0.000 1.168 604 W CA -0.876 56.425 57.345 -0.074 0.000 1.141 604 W CB 0.979 30.390 29.460 -0.082 0.000 1.445 604 W HN 0.272 nan 8.180 nan 0.000 0.560 605 N N -0.564 118.179 118.700 0.072 0.000 2.166 605 N HA 0.041 4.784 4.740 0.004 0.000 0.213 605 N C -0.291 174.925 175.510 -0.490 0.000 1.222 605 N CA 0.060 53.035 53.050 -0.125 0.000 0.900 605 N CB 0.957 39.400 38.487 -0.073 0.000 1.055 605 N HN 0.451 nan 8.380 nan 0.000 0.515 606 Q N -0.143 119.338 119.800 -0.531 0.000 2.345 606 Q HA 0.791 5.134 4.340 0.004 0.000 0.275 606 Q C -1.685 173.806 176.000 -0.848 0.000 1.063 606 Q CA -0.991 54.138 55.803 -1.123 0.000 0.819 606 Q CB 2.908 31.166 28.738 -0.801 0.000 1.356 606 Q HN 0.250 nan 8.270 nan 0.000 0.418 607 A N 1.912 124.130 122.820 -1.003 0.000 2.475 607 A HA 0.920 5.242 4.320 0.004 0.000 0.301 607 A C -1.657 175.241 177.584 -1.144 0.000 1.059 607 A CA -0.455 51.091 52.037 -0.818 0.000 0.710 607 A CB 1.049 19.810 19.000 -0.399 0.000 1.288 607 A HN 0.555 nan 8.150 nan 0.000 0.408 608 F N 0.372 119.996 119.950 -0.543 0.000 2.601 608 F HA 0.563 5.093 4.527 0.004 0.000 0.309 608 F C -0.238 175.320 175.800 -0.403 0.000 1.089 608 F CA -0.922 56.770 58.000 -0.513 0.000 0.940 608 F CB 2.373 40.992 39.000 -0.635 0.000 1.273 608 F HN 0.295 nan 8.300 nan 0.000 0.450 609 V N 3.424 123.252 119.914 -0.142 0.000 2.370 609 V HA 0.429 4.552 4.120 0.004 0.000 0.283 609 V C -0.360 175.644 176.094 -0.151 0.000 1.023 609 V CA -0.796 61.416 62.300 -0.147 0.000 0.857 609 V CB 1.467 33.197 31.823 -0.154 0.000 0.985 609 V HN 0.554 nan 8.190 nan 0.000 0.443 610 V N 4.485 124.254 119.914 -0.242 0.000 2.465 610 V HA 0.634 4.756 4.120 0.004 0.000 0.279 610 V C 0.291 176.323 176.094 -0.104 0.000 1.045 610 V CA 0.237 62.375 62.300 -0.270 0.000 0.938 610 V CB 1.549 33.016 31.823 -0.593 0.000 0.986 610 V HN 0.912 nan 8.190 nan 0.000 0.467 611 S N 1.285 116.943 115.700 -0.071 0.000 2.550 611 S HA 0.302 4.775 4.470 0.004 0.000 0.270 611 S C 0.477 175.055 174.600 -0.037 0.000 1.145 611 S CA -0.403 57.843 58.200 0.077 0.000 0.852 611 S CB 1.840 65.218 63.200 0.297 0.000 1.119 611 S HN 0.927 nan 8.310 nan 0.000 0.465 612 D N 1.339 121.780 120.400 0.068 0.000 2.224 612 D HA 0.061 4.704 4.640 0.004 0.000 0.205 612 D C 0.772 177.156 176.300 0.140 0.000 0.965 612 D CA 0.801 54.816 54.000 0.025 0.000 0.852 612 D CB 0.129 41.065 40.800 0.227 0.000 0.947 612 D HN 0.377 nan 8.370 nan 0.000 0.494 613 T N -1.259 113.354 114.554 0.098 0.000 2.718 613 T HA 0.391 4.743 4.350 0.004 0.000 0.306 613 T C -1.545 173.103 174.700 -0.086 0.000 1.485 613 T CA -1.057 61.072 62.100 0.048 0.000 0.997 613 T CB 0.448 69.277 68.868 -0.064 0.000 1.504 613 T HN 0.049 nan 8.240 nan 0.000 0.497 614 F N 2.101 121.980 119.950 -0.118 0.000 2.506 614 F HA 0.723 5.251 4.527 0.002 0.000 0.351 614 F C 0.384 175.777 175.800 -0.679 0.000 1.136 614 F CA -0.212 57.425 58.000 -0.604 0.000 1.298 614 F CB 0.297 39.133 39.000 -0.273 0.000 1.145 614 F HN 0.589 nan 8.300 nan 0.000 0.593 615 S N 2.594 117.741 115.700 -0.922 0.000 2.752 615 S HA 0.574 5.046 4.470 0.004 0.000 0.284 615 S C -0.240 174.234 174.600 -0.211 0.000 1.189 615 S CA -1.231 56.722 58.200 -0.412 0.000 0.835 615 S CB 1.941 64.951 63.200 -0.316 0.000 1.192 615 S HN 0.774 nan 8.310 nan 0.000 0.506 616 R N 0.159 120.633 120.500 -0.043 0.000 2.509 616 R HA 0.280 4.622 4.340 0.004 0.000 0.300 616 R C -0.406 175.933 176.300 0.065 0.000 0.985 616 R CA -0.325 55.803 56.100 0.047 0.000 1.092 616 R CB 0.204 30.549 30.300 0.075 0.000 1.237 616 R HN 0.500 nan 8.270 nan 0.000 0.546 617 K N 0.936 121.368 120.400 0.052 0.000 2.485 617 K HA -0.035 4.288 4.320 0.004 0.000 0.277 617 K C 1.267 177.940 176.600 0.122 0.000 0.990 617 K CA -0.125 56.209 56.287 0.078 0.000 0.994 617 K CB 1.368 33.912 32.500 0.073 0.000 0.906 617 K HN -0.147 nan 8.250 nan 0.000 0.488 618 V N 3.963 123.938 119.914 0.101 0.000 2.490 618 V HA -0.258 3.865 4.120 0.004 0.000 0.250 618 V C 1.778 177.940 176.094 0.113 0.000 1.061 618 V CA 1.866 64.234 62.300 0.113 0.000 1.064 618 V CB -0.280 31.597 31.823 0.089 0.000 0.670 618 V HN 0.708 nan 8.190 nan 0.000 0.461 619 K N -1.325 119.145 120.400 0.117 0.000 2.097 619 K HA -0.186 4.137 4.320 0.004 0.000 0.205 619 K C 2.057 178.711 176.600 0.091 0.000 1.050 619 K CA 1.958 58.310 56.287 0.109 0.000 0.938 619 K CB -0.343 32.230 32.500 0.122 0.000 0.718 619 K HN 0.614 nan 8.250 nan 0.000 0.442 620 Y N 1.662 121.974 120.300 0.020 0.000 2.114 620 Y HA -0.196 4.357 4.550 0.004 0.000 0.284 620 Y C 1.920 177.786 175.900 -0.057 0.000 1.143 620 Y CA 1.429 59.530 58.100 0.002 0.000 1.135 620 Y CB -0.120 38.358 38.460 0.031 0.000 0.980 620 Y HN -0.069 nan 8.280 nan 0.000 0.499 621 L N -0.323 120.958 121.223 0.097 0.000 2.079 621 L HA -0.246 4.096 4.340 0.004 0.000 0.210 621 L C 2.241 178.930 176.870 -0.303 0.000 1.081 621 L CA 1.720 56.473 54.840 -0.145 0.000 0.752 621 L CB -0.629 41.258 42.059 -0.286 0.000 0.896 621 L HN 0.315 nan 8.230 nan 0.000 0.433 622 E N 0.281 120.375 120.200 -0.176 0.000 2.031 622 E HA -0.219 4.133 4.350 0.004 0.000 0.193 622 E C 2.351 178.742 176.600 -0.348 0.000 0.994 622 E CA 1.196 57.439 56.400 -0.262 0.000 0.800 622 E CB -0.217 29.485 29.700 0.002 0.000 0.752 622 E HN 0.481 nan 8.360 nan 0.000 0.447 623 A N 1.386 124.121 122.820 -0.141 0.000 1.869 623 A HA -0.245 4.078 4.320 0.004 0.000 0.218 623 A C 2.141 179.610 177.584 -0.192 0.000 1.203 623 A CA 1.449 53.414 52.037 -0.121 0.000 0.638 623 A CB -0.841 18.016 19.000 -0.239 0.000 0.831 623 A HN 0.162 nan 8.150 nan 0.000 0.450 624 L N -0.513 120.558 121.223 -0.253 0.000 2.021 624 L HA -0.250 4.092 4.340 0.004 0.000 0.215 624 L C 3.010 179.754 176.870 -0.209 0.000 1.074 624 L CA 2.221 56.935 54.840 -0.209 0.000 0.760 624 L CB -1.397 40.569 42.059 -0.156 0.000 0.889 624 L HN 0.469 nan 8.230 nan 0.000 0.433 625 A N -1.350 121.280 122.820 -0.316 0.000 1.877 625 A HA -0.206 4.117 4.320 0.004 0.000 0.216 625 A C 1.916 179.360 177.584 -0.233 0.000 1.186 625 A CA 1.715 53.541 52.037 -0.351 0.000 0.620 625 A CB -0.847 17.828 19.000 -0.541 0.000 0.822 625 A HN 0.370 nan 8.150 nan 0.000 0.443 626 F N -0.256 119.656 119.950 -0.063 0.000 2.811 626 F HA 0.149 4.681 4.527 0.007 0.000 0.301 626 F C 1.165 176.949 175.800 -0.027 0.000 1.151 626 F CA 0.052 58.037 58.000 -0.024 0.000 1.412 626 F CB -1.160 37.893 39.000 0.088 0.000 1.113 626 F HN 0.508 nan 8.300 nan 0.000 0.579 627 N N 0.667 119.398 118.700 0.051 0.000 2.754 627 N HA -0.234 4.509 4.740 0.004 0.000 0.248 627 N C -0.619 174.845 175.510 -0.076 0.000 1.093 627 N CA -0.099 52.929 53.050 -0.036 0.000 0.699 627 N CB -0.969 37.500 38.487 -0.031 0.000 1.016 627 N HN 0.085 nan 8.380 nan 0.000 0.552 628 I N 1.352 121.886 120.570 -0.060 0.000 2.385 628 I HA 0.349 4.522 4.170 0.004 0.000 0.294 628 I C -1.905 174.043 176.117 -0.281 0.000 0.988 628 I CA -2.138 59.068 61.300 -0.157 0.000 1.265 628 I CB 1.163 39.124 38.000 -0.064 0.000 1.388 628 I HN 0.003 nan 8.210 nan 0.000 0.480 629 P HA 0.051 nan 4.420 nan 0.000 0.266 629 P C -0.990 176.112 177.300 -0.330 0.000 1.215 629 P CA -0.264 62.548 63.100 -0.478 0.000 0.763 629 P CB 0.073 31.177 31.700 -0.994 0.000 0.806 630 C N 5.175 124.295 119.300 -0.301 0.000 2.442 630 C HA 0.373 4.835 4.460 0.004 0.000 0.362 630 C C 0.812 175.759 174.990 -0.072 0.000 1.242 630 C CA -0.353 58.504 59.018 -0.269 0.000 1.741 630 C CB -1.078 26.314 27.740 -0.579 0.000 2.378 630 C HN 0.431 nan 8.230 nan 0.000 0.549 631 V N 2.243 122.128 119.914 -0.049 0.000 2.769 631 V HA 0.526 4.649 4.120 0.004 0.000 0.312 631 V C 0.065 176.219 176.094 0.101 0.000 1.061 631 V CA -0.591 61.730 62.300 0.036 0.000 0.931 631 V CB 1.315 33.057 31.823 -0.136 0.000 1.010 631 V HN 0.864 nan 8.190 nan 0.000 0.433 632 H N 4.534 123.676 119.070 0.120 0.000 2.790 632 H HA 0.268 4.826 4.556 0.004 0.000 0.358 632 H C -2.004 173.330 175.328 0.010 0.000 1.103 632 H CA -0.910 55.193 56.048 0.091 0.000 1.426 632 H CB 2.131 32.008 29.762 0.192 0.000 1.424 632 H HN 0.486 nan 8.280 nan 0.000 0.599 633 P HA -0.191 nan 4.420 nan 0.000 0.217 633 P C 1.414 178.671 177.300 -0.072 0.000 1.148 633 P CA 1.468 64.371 63.100 -0.327 0.000 0.828 633 P CB 0.202 31.570 31.700 -0.554 0.000 0.783 634 Q N -0.898 119.032 119.800 0.216 0.000 2.248 634 Q HA -0.217 4.125 4.340 0.004 0.000 0.208 634 Q C 1.780 177.564 176.000 -0.360 0.000 0.984 634 Q CA 1.457 57.314 55.803 0.091 0.000 0.875 634 Q CB -1.402 27.525 28.738 0.315 0.000 0.910 634 Q HN 0.199 nan 8.270 nan 0.000 0.433 635 F N 0.010 119.529 119.950 -0.718 0.000 2.065 635 F HA -0.230 4.300 4.527 0.005 0.000 0.298 635 F C 1.628 177.177 175.800 -0.419 0.000 1.112 635 F CA 1.819 59.236 58.000 -0.972 0.000 1.212 635 F CB -0.537 38.158 39.000 -0.509 0.000 0.975 635 F HN 0.163 nan 8.300 nan 0.000 0.476 636 I N 0.554 120.818 120.570 -0.510 0.000 2.127 636 I HA -0.379 3.794 4.170 0.004 0.000 0.241 636 I C 2.479 178.437 176.117 -0.265 0.000 1.075 636 I CA 1.986 63.034 61.300 -0.420 0.000 1.334 636 I CB -0.604 37.207 38.000 -0.315 0.000 1.040 636 I HN 0.107 nan 8.210 nan 0.000 0.405 637 K N 0.035 120.315 120.400 -0.201 0.000 2.044 637 K HA -0.308 4.015 4.320 0.004 0.000 0.210 637 K C 2.166 178.682 176.600 -0.140 0.000 1.049 637 K CA 1.860 58.071 56.287 -0.127 0.000 0.927 637 K CB -0.273 32.190 32.500 -0.062 0.000 0.713 637 K HN 0.181 nan 8.250 nan 0.000 0.443 638 Q N 0.900 120.586 119.800 -0.190 0.000 2.096 638 Q HA -0.165 4.178 4.340 0.004 0.000 0.204 638 Q C 2.023 177.930 176.000 -0.154 0.000 0.982 638 Q CA 1.829 57.559 55.803 -0.122 0.000 0.850 638 Q CB -0.515 28.175 28.738 -0.079 0.000 0.901 638 Q HN 0.348 nan 8.270 nan 0.000 0.422 639 C N -0.330 118.798 119.300 -0.287 0.000 2.413 639 C HA -0.137 4.326 4.460 0.004 0.000 0.276 639 C C 2.523 177.363 174.990 -0.250 0.000 1.248 639 C CA 0.933 59.785 59.018 -0.277 0.000 1.742 639 C CB -1.254 26.296 27.740 -0.316 0.000 2.017 639 C HN 0.569 nan 8.230 nan 0.000 0.481 640 L N 0.454 121.537 121.223 -0.233 0.000 2.046 640 L HA -0.167 4.175 4.340 0.004 0.000 0.208 640 L C 2.621 179.412 176.870 -0.131 0.000 1.077 640 L CA 1.568 56.270 54.840 -0.230 0.000 0.747 640 L CB -0.759 41.171 42.059 -0.216 0.000 0.896 640 L HN 0.367 nan 8.230 nan 0.000 0.432 641 K N -0.102 120.243 120.400 -0.093 0.000 2.057 641 K HA -0.149 4.174 4.320 0.004 0.000 0.207 641 K C 1.921 178.497 176.600 -0.041 0.000 1.049 641 K CA 1.250 57.508 56.287 -0.048 0.000 0.931 641 K CB 0.085 32.571 32.500 -0.024 0.000 0.714 641 K HN 0.130 nan 8.250 nan 0.000 0.440 642 M N 1.200 120.770 119.600 -0.049 0.000 2.618 642 M HA -0.050 4.433 4.480 0.004 0.000 0.240 642 M C 0.239 176.509 176.300 -0.050 0.000 1.123 642 M CA 0.315 55.595 55.300 -0.032 0.000 1.060 642 M CB -1.285 31.308 32.600 -0.013 0.000 1.535 642 M HN 0.264 nan 8.290 nan 0.000 0.507 643 N N 2.913 121.565 118.700 -0.080 0.000 2.701 643 N HA -0.241 4.502 4.740 0.004 0.000 0.252 643 N C -0.454 174.993 175.510 -0.105 0.000 1.002 643 N CA 0.868 53.860 53.050 -0.096 0.000 0.758 643 N CB -0.108 38.350 38.487 -0.049 0.000 0.937 643 N HN 0.652 nan 8.380 nan 0.000 0.538 644 R N -3.406 117.014 120.500 -0.133 0.000 2.741 644 R HA 0.372 4.715 4.340 0.004 0.000 0.276 644 R C -1.286 174.952 176.300 -0.104 0.000 1.028 644 R CA -0.894 55.144 56.100 -0.103 0.000 0.865 644 R CB 0.539 30.823 30.300 -0.027 0.000 1.268 644 R HN -0.157 nan 8.270 nan 0.000 0.475 645 V N 3.206 123.110 119.914 -0.017 0.000 2.397 645 V HA 0.165 4.288 4.120 0.004 0.000 0.262 645 V C 0.870 177.082 176.094 0.196 0.000 1.047 645 V CA -0.104 62.266 62.300 0.116 0.000 1.003 645 V CB 0.480 32.474 31.823 0.286 0.000 1.037 645 V HN 0.564 nan 8.190 nan 0.000 0.480 646 V N 2.443 122.470 119.914 0.189 0.000 3.385 646 V HA 0.449 4.571 4.120 0.004 0.000 0.301 646 V C 0.445 176.803 176.094 0.439 0.000 1.082 646 V CA -0.882 61.573 62.300 0.258 0.000 1.085 646 V CB 1.013 32.971 31.823 0.224 0.000 1.152 646 V HN 0.717 nan 8.190 nan 0.000 0.465 647 D N 0.601 121.180 120.400 0.299 0.000 2.383 647 D HA 0.103 4.746 4.640 0.004 0.000 0.252 647 D C 0.599 177.052 176.300 0.255 0.000 1.166 647 D CA -0.277 53.826 54.000 0.171 0.000 0.879 647 D CB 0.742 41.540 40.800 -0.003 0.000 1.164 647 D HN 0.592 nan 8.370 nan 0.000 0.462 648 F N 1.972 122.048 119.950 0.211 0.000 2.558 648 F HA 0.086 4.616 4.527 0.005 0.000 0.298 648 F C 1.972 177.800 175.800 0.047 0.000 1.119 648 F CA -0.259 57.669 58.000 -0.119 0.000 1.451 648 F CB -0.816 37.835 39.000 -0.582 0.000 1.091 648 F HN 0.202 nan 8.300 nan 0.000 0.563 649 S N 2.034 117.489 115.700 -0.409 0.000 2.380 649 S HA -0.182 4.291 4.470 0.004 0.000 0.229 649 S C -0.371 174.186 174.600 -0.071 0.000 1.050 649 S CA 2.201 60.251 58.200 -0.250 0.000 1.100 649 S CB -1.473 61.526 63.200 -0.335 0.000 0.984 649 S HN 0.321 nan 8.310 nan 0.000 0.434 650 P HA -0.058 nan 4.420 nan 0.000 0.234 650 P C -0.059 176.946 177.300 -0.493 0.000 1.162 650 P CA 1.056 63.935 63.100 -0.368 0.000 0.759 650 P CB -0.142 31.227 31.700 -0.552 0.000 0.813 651 Y N -2.797 117.565 120.300 0.104 0.000 2.641 651 Y HA 0.296 4.848 4.550 0.004 0.000 0.248 651 Y C 0.620 176.600 175.900 0.134 0.000 1.170 651 Y CA -0.933 57.246 58.100 0.133 0.000 1.201 651 Y CB 0.005 38.590 38.460 0.208 0.000 1.232 651 Y HN -0.184 nan 8.280 nan 0.000 0.537 652 L N 2.474 123.829 121.223 0.219 0.000 2.342 652 L HA 0.296 4.638 4.340 0.004 0.000 0.285 652 L C -0.144 176.824 176.870 0.162 0.000 1.095 652 L CA -0.193 54.765 54.840 0.196 0.000 0.843 652 L CB -0.282 41.903 42.059 0.210 0.000 1.201 652 L HN 0.101 nan 8.230 nan 0.000 0.445 653 L N 4.241 125.584 121.223 0.199 0.000 2.479 653 L HA 0.278 4.621 4.340 0.004 0.000 0.270 653 L C 1.178 178.173 176.870 0.210 0.000 1.236 653 L CA -0.203 54.788 54.840 0.252 0.000 0.823 653 L CB -0.035 42.245 42.059 0.370 0.000 1.098 653 L HN 0.752 nan 8.230 nan 0.000 0.500 654 A N 0.922 123.868 122.820 0.211 0.000 2.409 654 A HA 0.180 4.503 4.320 0.004 0.000 0.246 654 A C 1.250 178.879 177.584 0.075 0.000 1.099 654 A CA 0.308 52.391 52.037 0.076 0.000 0.789 654 A CB 0.186 19.174 19.000 -0.019 0.000 1.053 654 A HN 0.899 nan 8.150 nan 0.000 0.503 655 S N 0.032 115.702 115.700 -0.051 0.000 2.414 655 S HA 0.427 4.900 4.470 0.004 0.000 0.227 655 S C 0.995 175.530 174.600 -0.107 0.000 1.022 655 S CA 0.811 59.013 58.200 0.002 0.000 0.958 655 S CB -0.487 62.674 63.200 -0.065 0.000 0.797 655 S HN 2.428 nan 8.310 nan 0.000 0.493 656 G N -0.378 108.089 108.800 -0.555 0.000 2.356 656 G HA2 0.309 4.271 3.960 0.004 0.000 0.288 656 G HA3 0.309 4.271 3.960 0.004 0.000 0.288 656 G C -2.064 172.343 174.900 -0.821 0.000 1.302 656 G CA -0.811 43.698 45.100 -0.985 0.000 0.887 656 G HN 0.262 nan 8.290 nan 0.000 0.521 657 Y N 1.019 120.956 120.300 -0.604 0.000 2.331 657 Y HA 0.687 5.238 4.550 0.001 0.000 0.338 657 Y C 0.410 176.111 175.900 -0.332 0.000 0.992 657 Y CA -0.250 57.628 58.100 -0.370 0.000 1.121 657 Y CB 1.976 40.323 38.460 -0.189 0.000 1.184 657 Y HN 0.692 nan 8.280 nan 0.000 0.469 658 S N 4.576 119.830 115.700 -0.742 0.000 2.422 658 S HA 0.224 4.696 4.470 0.004 0.000 0.298 658 S C 0.260 174.549 174.600 -0.519 0.000 1.118 658 S CA -0.378 57.531 58.200 -0.485 0.000 1.083 658 S CB 0.190 63.172 63.200 -0.363 0.000 0.971 658 S HN 0.946 nan 8.310 nan 0.000 0.478 659 H N 3.468 122.520 119.070 -0.031 0.000 2.428 659 H HA 0.079 4.641 4.556 0.011 0.000 0.296 659 H C 2.269 177.591 175.328 -0.010 0.000 1.062 659 H CA 1.548 57.638 56.048 0.069 0.000 1.350 659 H CB 0.073 29.913 29.762 0.131 0.000 1.403 659 H HN 0.598 nan 8.280 nan 0.000 0.533 660 R N 0.797 121.332 120.500 0.058 0.000 2.103 660 R HA -0.142 4.200 4.340 0.004 0.000 0.242 660 R C 0.980 177.262 176.300 -0.030 0.000 1.142 660 R CA 1.668 57.776 56.100 0.014 0.000 0.960 660 R CB -0.070 30.219 30.300 -0.019 0.000 0.858 660 R HN 0.347 nan 8.270 nan 0.000 0.439 661 L N -0.683 120.476 121.223 -0.107 0.000 2.766 661 L HA 0.187 4.529 4.340 0.004 0.000 0.242 661 L C -0.220 176.555 176.870 -0.157 0.000 1.136 661 L CA -0.290 54.476 54.840 -0.123 0.000 0.933 661 L CB 0.469 42.437 42.059 -0.152 0.000 1.241 661 L HN 0.115 nan 8.230 nan 0.000 0.522 662 D N 1.763 122.034 120.400 -0.215 0.000 2.737 662 D HA -0.167 4.476 4.640 0.004 0.000 0.238 662 D C -0.466 175.620 176.300 -0.356 0.000 1.157 662 D CA 1.142 55.026 54.000 -0.193 0.000 0.694 662 D CB -0.698 40.129 40.800 0.045 0.000 1.021 662 D HN 0.525 nan 8.370 nan 0.000 0.420 663 C N -2.841 115.967 119.300 -0.820 0.000 3.306 663 C HA 0.667 5.129 4.460 0.004 0.000 0.335 663 C C 0.047 174.646 174.990 -0.652 0.000 1.382 663 C CA -0.786 57.917 59.018 -0.525 0.000 1.254 663 C CB 1.862 29.454 27.740 -0.248 0.000 1.555 663 C HN 0.214 nan 8.230 nan 0.000 0.463 664 T N 2.378 116.772 114.554 -0.265 0.000 2.767 664 T HA 0.599 4.951 4.350 0.004 0.000 0.288 664 T C -0.050 174.518 174.700 -0.219 0.000 0.963 664 T CA -0.106 61.853 62.100 -0.235 0.000 1.019 664 T CB 0.510 69.343 68.868 -0.058 0.000 0.923 664 T HN 0.573 nan 8.240 nan 0.000 0.468 665 L N 1.648 122.715 121.223 -0.261 0.000 2.365 665 L HA 0.562 4.905 4.340 0.004 0.000 0.267 665 L C 0.667 177.451 176.870 -0.143 0.000 1.033 665 L CA -0.988 53.741 54.840 -0.184 0.000 0.802 665 L CB 1.268 43.215 42.059 -0.186 0.000 1.267 665 L HN 0.528 nan 8.230 nan 0.000 0.457 666 S N -0.326 115.317 115.700 -0.096 0.000 2.616 666 S HA 0.314 4.787 4.470 0.004 0.000 0.277 666 S C -0.421 174.145 174.600 -0.056 0.000 1.234 666 S CA -0.750 57.416 58.200 -0.058 0.000 1.028 666 S CB 1.341 64.516 63.200 -0.041 0.000 0.988 666 S HN 0.436 nan 8.310 nan 0.000 0.522 667 Q N 0.935 120.718 119.800 -0.028 0.000 2.354 667 Q HA 0.379 4.721 4.340 0.004 0.000 0.244 667 Q C -0.502 175.478 176.000 -0.033 0.000 0.969 667 Q CA 0.044 55.827 55.803 -0.034 0.000 0.885 667 Q CB 0.667 29.394 28.738 -0.019 0.000 1.241 667 Q HN 0.431 nan 8.270 nan 0.000 0.461 668 R N 1.930 122.401 120.500 -0.049 0.000 2.507 668 R HA 0.459 4.802 4.340 0.004 0.000 0.298 668 R C -1.132 175.134 176.300 -0.056 0.000 1.087 668 R CA -0.295 55.778 56.100 -0.045 0.000 0.917 668 R CB 0.887 31.155 30.300 -0.052 0.000 1.173 668 R HN 0.492 nan 8.270 nan 0.000 0.472 669 I N 1.866 122.410 120.570 -0.042 0.000 2.411 669 I HA 0.125 4.298 4.170 0.004 0.000 0.284 669 I C 0.414 176.480 176.117 -0.085 0.000 1.012 669 I CA -0.557 60.696 61.300 -0.077 0.000 1.119 669 I CB 1.726 39.684 38.000 -0.071 0.000 1.261 669 I HN 0.490 nan 8.210 nan 0.000 0.448 670 E N 8.154 128.294 120.200 -0.100 0.000 2.652 670 E HA 0.015 4.368 4.350 0.004 0.000 0.255 670 E C -2.142 174.384 176.600 -0.125 0.000 0.952 670 E CA -1.128 55.221 56.400 -0.086 0.000 0.947 670 E CB 0.610 30.269 29.700 -0.067 0.000 0.912 670 E HN 0.215 nan 8.360 nan 0.000 0.489 671 P HA -0.047 nan 4.420 nan 0.000 0.268 671 P C -0.675 176.618 177.300 -0.011 0.000 1.208 671 P CA 0.132 63.198 63.100 -0.057 0.000 0.777 671 P CB 0.229 31.924 31.700 -0.009 0.000 0.875 672 F N 1.204 121.227 119.950 0.122 0.000 2.466 672 F HA 0.082 4.612 4.527 0.004 0.000 0.363 672 F C 1.124 176.964 175.800 0.065 0.000 1.109 672 F CA -0.304 57.748 58.000 0.086 0.000 1.161 672 F CB -0.714 38.358 39.000 0.119 0.000 1.117 672 F HN 0.185 nan 8.300 nan 0.000 0.539 673 D N 2.878 123.424 120.400 0.244 0.000 2.374 673 D HA 0.021 4.663 4.640 0.004 0.000 0.240 673 D C 0.608 176.983 176.300 0.125 0.000 1.229 673 D CA -0.230 53.856 54.000 0.144 0.000 0.895 673 D CB 0.392 41.249 40.800 0.096 0.000 1.046 673 D HN 0.497 nan 8.370 nan 0.000 0.498 674 T N 0.730 115.352 114.554 0.114 0.000 3.792 674 T HA 0.072 4.424 4.350 0.004 0.000 0.233 674 T C 1.150 175.881 174.700 0.051 0.000 0.860 674 T CA 0.139 62.285 62.100 0.077 0.000 0.915 674 T CB -0.663 68.255 68.868 0.085 0.000 1.216 674 T HN 0.397 nan 8.240 nan 0.000 0.664 675 T N -3.807 110.775 114.554 0.048 0.000 3.041 675 T HA 0.217 4.570 4.350 0.004 0.000 0.276 675 T C -0.429 174.288 174.700 0.030 0.000 0.948 675 T CA -0.434 61.686 62.100 0.033 0.000 0.885 675 T CB 0.394 69.281 68.868 0.031 0.000 1.175 675 T HN 0.245 nan 8.240 nan 0.000 0.529 676 D N 3.118 123.543 120.400 0.040 0.000 2.308 676 D HA 0.491 5.134 4.640 0.004 0.000 0.242 676 D C 0.226 176.546 176.300 0.033 0.000 1.059 676 D CA -0.189 53.837 54.000 0.043 0.000 0.830 676 D CB 1.989 42.824 40.800 0.058 0.000 1.161 676 D HN 0.464 nan 8.370 nan 0.000 0.494 677 S N 1.333 117.053 115.700 0.034 0.000 2.589 677 S HA 0.127 4.599 4.470 0.004 0.000 0.265 677 S C 1.744 176.368 174.600 0.040 0.000 1.342 677 S CA -0.632 57.584 58.200 0.026 0.000 1.005 677 S CB 0.741 63.955 63.200 0.024 0.000 0.909 677 S HN 0.461 nan 8.310 nan 0.000 0.555 678 L N 0.143 121.380 121.223 0.024 0.000 2.021 678 L HA -0.184 4.159 4.340 0.004 0.000 0.215 678 L C 2.431 179.306 176.870 0.009 0.000 1.074 678 L CA 2.365 57.209 54.840 0.007 0.000 0.760 678 L CB -0.880 41.184 42.059 0.009 0.000 0.889 678 L HN 0.868 nan 8.230 nan 0.000 0.433 679 Y N 1.262 121.515 120.300 -0.078 0.000 2.069 679 Y HA -0.384 4.169 4.550 0.005 0.000 0.278 679 Y C 2.451 178.316 175.900 -0.057 0.000 1.175 679 Y CA 2.131 60.173 58.100 -0.097 0.000 1.134 679 Y CB -0.272 38.129 38.460 -0.098 0.000 0.965 679 Y HN 0.264 nan 8.280 nan 0.000 0.498 680 D N -0.094 120.414 120.400 0.179 0.000 2.108 680 D HA -0.264 4.379 4.640 0.004 0.000 0.190 680 D C 2.304 178.598 176.300 -0.010 0.000 0.995 680 D CA 1.927 55.984 54.000 0.095 0.000 0.834 680 D CB -0.654 40.206 40.800 0.101 0.000 0.967 680 D HN 0.433 nan 8.370 nan 0.000 0.446 681 R N 0.800 121.310 120.500 0.017 0.000 2.094 681 R HA -0.146 4.197 4.340 0.004 0.000 0.239 681 R C 2.583 178.876 176.300 -0.012 0.000 1.137 681 R CA 1.224 57.339 56.100 0.026 0.000 0.943 681 R CB -0.664 29.694 30.300 0.097 0.000 0.850 681 R HN 0.181 nan 8.270 nan 0.000 0.433 682 L N 0.861 122.055 121.223 -0.047 0.000 2.131 682 L HA -0.157 4.185 4.340 0.004 0.000 0.210 682 L C 2.579 179.411 176.870 -0.064 0.000 1.092 682 L CA 0.868 55.685 54.840 -0.039 0.000 0.759 682 L CB -0.233 41.736 42.059 -0.150 0.000 0.903 682 L HN 0.381 nan 8.230 nan 0.000 0.435 683 L N -0.903 120.206 121.223 -0.191 0.000 2.209 683 L HA 0.028 4.371 4.340 0.004 0.000 0.207 683 L C 2.460 179.276 176.870 -0.090 0.000 1.094 683 L CA 1.143 55.868 54.840 -0.192 0.000 0.790 683 L CB -0.162 41.659 42.059 -0.396 0.000 0.932 683 L HN 0.086 nan 8.230 nan 0.000 0.447 684 A N -0.038 122.735 122.820 -0.078 0.000 2.119 684 A HA -0.065 4.258 4.320 0.004 0.000 0.216 684 A C 1.503 179.029 177.584 -0.098 0.000 1.152 684 A CA 0.010 52.004 52.037 -0.071 0.000 0.708 684 A CB -0.496 18.476 19.000 -0.047 0.000 0.805 684 A HN 0.449 nan 8.150 nan 0.000 0.460 685 R N 1.429 121.888 120.500 -0.069 0.000 2.446 685 R HA 0.056 4.399 4.340 0.004 0.000 0.325 685 R C -0.940 175.269 176.300 -0.151 0.000 0.997 685 R CA 0.325 56.380 56.100 -0.075 0.000 1.010 685 R CB 0.011 30.312 30.300 0.001 0.000 0.946 685 R HN 0.214 nan 8.270 nan 0.000 0.422 686 K N 3.501 123.740 120.400 -0.269 0.000 2.253 686 K HA 0.196 4.518 4.320 0.004 0.000 0.277 686 K C 0.319 176.793 176.600 -0.211 0.000 1.053 686 K CA -0.412 55.580 56.287 -0.491 0.000 0.892 686 K CB 1.782 33.725 32.500 -0.929 0.000 1.102 686 K HN 0.784 nan 8.250 nan 0.000 0.469 687 G N 3.094 111.863 108.800 -0.053 0.000 2.699 687 G HA2 0.011 3.973 3.960 0.004 0.000 0.246 687 G HA3 0.011 3.973 3.960 0.004 0.000 0.246 687 G C -1.614 173.310 174.900 0.039 0.000 1.219 687 G CA -1.038 44.069 45.100 0.011 0.000 0.866 687 G HN 0.357 nan 8.290 nan 0.000 0.572 688 P HA 0.008 nan 4.420 nan 0.000 0.223 688 P C 1.243 178.572 177.300 0.049 0.000 1.151 688 P CA 0.747 63.851 63.100 0.007 0.000 0.787 688 P CB 0.219 31.893 31.700 -0.042 0.000 0.788 689 L N -1.741 119.520 121.223 0.064 0.000 2.791 689 L HA 0.238 4.580 4.340 0.004 0.000 0.239 689 L C 0.429 177.349 176.870 0.083 0.000 1.203 689 L CA -0.774 54.119 54.840 0.089 0.000 1.002 689 L CB -0.578 41.542 42.059 0.102 0.000 1.295 689 L HN -0.069 nan 8.230 nan 0.000 0.504 690 F N 1.280 121.198 119.950 -0.054 0.000 2.571 690 F HA 0.359 4.889 4.527 0.004 0.000 0.384 690 F C 1.346 177.113 175.800 -0.055 0.000 1.058 690 F CA 1.165 59.106 58.000 -0.098 0.000 1.200 690 F CB 0.537 39.473 39.000 -0.107 0.000 1.077 690 F HN 0.252 nan 8.300 nan 0.000 0.558 691 G N 4.482 112.856 108.800 -0.710 0.000 2.358 691 G HA2 -0.320 3.643 3.960 0.004 0.000 0.224 691 G HA3 -0.320 3.643 3.960 0.004 0.000 0.224 691 G C 0.597 175.368 174.900 -0.215 0.000 1.073 691 G CA 0.035 44.826 45.100 -0.514 0.000 0.635 691 G HN 0.734 nan 8.290 nan 0.000 0.509 692 K N 2.027 122.361 120.400 -0.110 0.000 2.550 692 K HA 0.431 4.754 4.320 0.004 0.000 0.280 692 K C 0.526 177.104 176.600 -0.037 0.000 0.987 692 K CA 1.144 57.411 56.287 -0.033 0.000 1.048 692 K CB 0.145 32.671 32.500 0.042 0.000 0.879 692 K HN 0.727 nan 8.250 nan 0.000 0.491 693 K N 4.777 125.158 120.400 -0.032 0.000 2.265 693 K HA 0.386 4.708 4.320 0.004 0.000 0.267 693 K C -0.538 176.048 176.600 -0.023 0.000 0.994 693 K CA -0.449 55.823 56.287 -0.025 0.000 0.860 693 K CB 0.476 32.959 32.500 -0.029 0.000 1.099 693 K HN 0.602 nan 8.250 nan 0.000 0.448 694 I N 2.723 123.288 120.570 -0.009 0.000 2.465 694 I HA 0.403 4.575 4.170 0.004 0.000 0.291 694 I C -0.459 175.653 176.117 -0.008 0.000 1.014 694 I CA -1.009 60.280 61.300 -0.018 0.000 1.093 694 I CB 1.947 39.953 38.000 0.011 0.000 1.267 694 I HN 0.523 nan 8.210 nan 0.000 0.431 695 L N 6.732 127.939 121.223 -0.026 0.000 2.272 695 L HA 0.569 4.912 4.340 0.004 0.000 0.289 695 L C -0.273 176.590 176.870 -0.012 0.000 1.032 695 L CA -0.498 54.334 54.840 -0.013 0.000 0.810 695 L CB 0.872 42.919 42.059 -0.019 0.000 1.205 695 L HN 0.551 nan 8.230 nan 0.000 0.422 696 F N 5.420 125.375 119.950 0.008 0.000 2.375 696 F HA 0.570 5.100 4.527 0.004 0.000 0.361 696 F C -0.043 175.763 175.800 0.010 0.000 1.117 696 F CA -1.248 56.760 58.000 0.014 0.000 1.037 696 F CB 1.156 40.181 39.000 0.041 0.000 1.192 696 F HN 0.448 nan 8.300 nan 0.000 0.452 697 I N 2.587 123.158 120.570 0.001 0.000 2.291 697 I HA 0.799 4.971 4.170 0.004 0.000 0.290 697 I C -0.019 176.099 176.117 0.002 0.000 1.050 697 I CA -0.706 60.594 61.300 -0.000 0.000 1.245 697 I CB -0.108 37.888 38.000 -0.006 0.000 1.405 697 I HN 0.761 nan 8.210 nan 0.000 0.478 711 T N -1.526 112.998 114.554 -0.050 0.000 3.705 711 T HA 0.836 5.188 4.350 0.004 0.000 0.342 711 T C 0.516 175.198 174.700 -0.029 0.000 1.043 711 T CA 1.731 63.811 62.100 -0.034 0.000 1.071 711 T CB -0.427 68.427 68.868 -0.023 0.000 1.124 711 T HN 1.844 nan 8.240 nan 0.000 0.467 712 E N 1.460 121.643 120.200 -0.027 0.000 3.692 712 E HA -0.402 3.951 4.350 0.004 0.000 0.269 712 E C 1.590 178.176 176.600 -0.023 0.000 1.242 712 E CA 3.063 59.450 56.400 -0.021 0.000 1.945 712 E CB -1.912 27.780 29.700 -0.014 0.000 1.746 712 E HN 1.753 nan 8.360 nan 0.000 0.362 713 Q N 1.282 121.071 119.800 -0.018 0.000 2.096 713 Q HA 0.254 4.597 4.340 0.004 0.000 0.197 713 Q C 2.628 178.614 176.000 -0.023 0.000 0.964 713 Q CA 3.125 58.920 55.803 -0.013 0.000 0.838 713 Q CB -0.790 27.947 28.738 -0.002 0.000 0.906 713 Q HN 1.191 nan 8.270 nan 0.000 0.444 714 G N 0.616 109.396 108.800 -0.033 0.000 2.507 714 G HA2 -0.335 3.628 3.960 0.004 0.000 0.221 714 G HA3 -0.335 3.628 3.960 0.004 0.000 0.221 714 G C 1.397 176.245 174.900 -0.088 0.000 1.119 714 G CA 0.886 45.954 45.100 -0.053 0.000 0.751 714 G HN 0.344 nan 8.290 nan 0.000 0.574 715 Q N 0.150 119.899 119.800 -0.086 0.000 2.077 715 Q HA -0.198 4.145 4.340 0.004 0.000 0.206 715 Q C 3.076 179.004 176.000 -0.120 0.000 0.989 715 Q CA 2.379 58.116 55.803 -0.109 0.000 0.853 715 Q CB -0.399 28.293 28.738 -0.077 0.000 0.907 715 Q HN 0.627 nan 8.270 nan 0.000 0.418 716 K N 0.274 120.620 120.400 -0.090 0.000 2.148 716 K HA 0.044 4.367 4.320 0.004 0.000 0.204 716 K C 2.046 178.566 176.600 -0.133 0.000 1.050 716 K CA 1.368 57.584 56.287 -0.118 0.000 0.942 716 K CB -0.836 31.636 32.500 -0.046 0.000 0.724 716 K HN 0.366 nan 8.250 nan 0.000 0.446 717 A N 1.266 124.068 122.820 -0.030 0.000 1.858 717 A HA -0.003 4.320 4.320 0.004 0.000 0.216 717 A C 2.435 180.017 177.584 -0.003 0.000 1.190 717 A CA 1.534 53.605 52.037 0.058 0.000 0.617 717 A CB -0.405 18.612 19.000 0.029 0.000 0.827 717 A HN 0.428 nan 8.150 nan 0.000 0.443 718 L N -0.677 120.477 121.223 -0.114 0.000 2.079 718 L HA -0.246 4.097 4.340 0.004 0.000 0.210 718 L C 3.090 179.915 176.870 -0.076 0.000 1.081 718 L CA 1.074 55.809 54.840 -0.176 0.000 0.752 718 L CB -0.859 40.927 42.059 -0.454 0.000 0.896 718 L HN 0.475 nan 8.230 nan 0.000 0.433 719 A N -0.358 122.344 122.820 -0.195 0.000 1.927 719 A HA -0.268 4.055 4.320 0.004 0.000 0.220 719 A C 2.104 179.412 177.584 -0.461 0.000 1.185 719 A CA 1.858 53.685 52.037 -0.351 0.000 0.639 719 A CB -0.795 17.956 19.000 -0.416 0.000 0.820 719 A HN 0.452 nan 8.150 nan 0.000 0.451 720 H N -1.012 118.002 119.070 -0.094 0.000 2.357 720 H HA -0.046 4.512 4.556 0.004 0.000 0.301 720 H C 2.365 177.737 175.328 0.074 0.000 1.082 720 H CA 1.550 57.613 56.048 0.025 0.000 1.342 720 H CB -0.756 29.061 29.762 0.092 0.000 1.389 720 H HN 0.287 nan 8.280 nan 0.000 0.511 721 V N 1.008 121.049 119.914 0.212 0.000 2.332 721 V HA -0.298 3.824 4.120 0.004 0.000 0.248 721 V C 2.270 178.502 176.094 0.231 0.000 1.055 721 V CA 1.838 64.271 62.300 0.221 0.000 1.038 721 V CB -0.802 31.168 31.823 0.244 0.000 0.651 721 V HN 0.332 nan 8.190 nan 0.000 0.450 722 Y N 0.793 121.159 120.300 0.110 0.000 2.097 722 Y HA -0.317 4.234 4.550 0.002 0.000 0.282 722 Y C 2.585 178.497 175.900 0.019 0.000 1.152 722 Y CA 2.345 60.482 58.100 0.061 0.000 1.136 722 Y CB -0.482 37.973 38.460 -0.008 0.000 0.975 722 Y HN 0.434 nan 8.280 nan 0.000 0.498 723 H N -1.230 117.969 119.070 0.215 0.000 2.352 723 H HA -0.142 4.415 4.556 0.002 0.000 0.299 723 H C 2.325 177.658 175.328 0.009 0.000 1.097 723 H CA 0.672 56.753 56.048 0.055 0.000 1.311 723 H CB -0.251 29.564 29.762 0.088 0.000 1.377 723 H HN 0.467 nan 8.280 nan 0.000 0.504 724 A N 1.238 124.179 122.820 0.202 0.000 1.883 724 A HA -0.178 4.145 4.320 0.004 0.000 0.217 724 A C 2.386 180.015 177.584 0.075 0.000 1.186 724 A CA 1.460 53.590 52.037 0.155 0.000 0.624 724 A CB -0.876 18.234 19.000 0.183 0.000 0.822 724 A HN 0.290 nan 8.150 nan 0.000 0.444 725 L N -0.825 120.414 121.223 0.027 0.000 1.989 725 L HA -0.239 4.104 4.340 0.004 0.000 0.211 725 L C 3.126 179.955 176.870 -0.067 0.000 1.071 725 L CA 1.247 56.071 54.840 -0.028 0.000 0.749 725 L CB -0.642 41.334 42.059 -0.138 0.000 0.890 725 L HN 0.447 nan 8.230 nan 0.000 0.431 726 A N -0.222 122.493 122.820 -0.175 0.000 1.986 726 A HA -0.185 4.137 4.320 0.004 0.000 0.220 726 A C 2.071 179.620 177.584 -0.059 0.000 1.171 726 A CA 1.511 53.454 52.037 -0.158 0.000 0.640 726 A CB -0.726 18.058 19.000 -0.359 0.000 0.811 726 A HN 0.432 nan 8.150 nan 0.000 0.451 727 L N -1.094 120.107 121.223 -0.037 0.000 2.627 727 L HA 0.213 4.556 4.340 0.004 0.000 0.232 727 L C 1.526 178.409 176.870 0.021 0.000 1.150 727 L CA 0.462 55.293 54.840 -0.015 0.000 0.917 727 L CB -0.185 41.866 42.059 -0.013 0.000 1.104 727 L HN 0.593 nan 8.230 nan 0.000 0.445 728 G N -0.207 108.604 108.800 0.018 0.000 2.143 728 G HA2 -0.243 3.719 3.960 0.004 0.000 0.249 728 G HA3 -0.243 3.719 3.960 0.004 0.000 0.249 728 G C 0.274 175.136 174.900 -0.063 0.000 0.981 728 G CA 0.059 45.159 45.100 -0.000 0.000 0.665 728 G HN 0.499 nan 8.290 nan 0.000 0.528 729 A N -0.426 122.396 122.820 0.003 0.000 2.282 729 A HA 0.669 4.992 4.320 0.004 0.000 0.319 729 A C -0.241 177.371 177.584 0.048 0.000 1.121 729 A CA -0.367 51.674 52.037 0.007 0.000 0.836 729 A CB 0.793 19.834 19.000 0.069 0.000 1.146 729 A HN 0.147 nan 8.150 nan 0.000 0.494 730 D N 1.304 121.721 120.400 0.029 0.000 2.373 730 D HA 0.409 5.052 4.640 0.004 0.000 0.227 730 D C -0.699 175.626 176.300 0.042 0.000 1.091 730 D CA 0.178 54.212 54.000 0.057 0.000 0.840 730 D CB 1.530 42.351 40.800 0.035 0.000 1.060 730 D HN 0.147 nan 8.370 nan 0.000 0.502 731 V N 2.600 122.549 119.914 0.058 0.000 2.539 731 V HA 0.279 4.402 4.120 0.004 0.000 0.292 731 V C 0.301 176.426 176.094 0.053 0.000 1.045 731 V CA -0.481 61.855 62.300 0.060 0.000 0.945 731 V CB 1.952 33.830 31.823 0.091 0.000 0.993 731 V HN 0.442 nan 8.190 nan 0.000 0.464 732 E N 3.727 123.952 120.200 0.042 0.000 2.246 732 E HA 0.491 4.843 4.350 0.004 0.000 0.266 732 E C -1.406 175.216 176.600 0.037 0.000 0.880 732 E CA -0.626 55.797 56.400 0.037 0.000 0.762 732 E CB 1.619 31.331 29.700 0.021 0.000 1.180 732 E HN 0.621 nan 8.360 nan 0.000 0.416 733 I N 4.995 125.592 120.570 0.044 0.000 2.297 733 I HA 0.352 4.525 4.170 0.004 0.000 0.291 733 I C 0.145 176.275 176.117 0.022 0.000 1.033 733 I CA -0.624 60.698 61.300 0.036 0.000 1.253 733 I CB 0.497 38.524 38.000 0.044 0.000 1.396 733 I HN 0.287 nan 8.210 nan 0.000 0.476 734 R N 7.053 127.562 120.500 0.014 0.000 2.828 734 R HA 0.464 4.807 4.340 0.004 0.000 0.264 734 R C -1.914 174.389 176.300 0.004 0.000 1.022 734 R CA -2.280 53.825 56.100 0.008 0.000 1.021 734 R CB 1.134 31.437 30.300 0.005 0.000 1.163 734 R HN 0.176 nan 8.270 nan 0.000 0.494 735 P HA 0.046 nan 4.420 nan 0.000 0.220 735 P C 0.006 177.305 177.300 -0.003 0.000 1.154 735 P CA 0.931 64.030 63.100 -0.002 0.000 0.830 735 P CB 0.352 32.050 31.700 -0.003 0.000 0.803 736 N N -1.775 116.923 118.700 -0.003 0.000 2.321 736 N HA 0.379 5.122 4.740 0.004 0.000 0.290 736 N C 0.671 176.181 175.510 0.001 0.000 1.212 736 N CA -0.542 52.507 53.050 -0.003 0.000 0.767 736 N CB 0.709 39.192 38.487 -0.006 0.000 1.494 736 N HN -0.323 nan 8.380 nan 0.000 0.479 737 V N 0.283 120.200 119.914 0.006 0.000 2.273 737 V HA 0.243 4.366 4.120 0.004 0.000 0.242 737 V C 2.264 178.380 176.094 0.037 0.000 1.035 737 V CA 2.516 64.825 62.300 0.015 0.000 1.013 737 V CB -1.225 30.606 31.823 0.013 0.000 0.652 737 V HN 1.887 nan 8.190 nan 0.000 0.452 738 A N -0.007 122.845 122.820 0.053 0.000 5.090 738 A HA -0.367 3.955 4.320 0.004 0.000 0.306 738 A C 1.139 178.912 177.584 0.314 0.000 1.990 738 A CA 1.850 53.940 52.037 0.089 0.000 0.714 738 A CB -1.651 17.336 19.000 -0.021 0.000 1.281 738 A HN 0.679 nan 8.150 nan 0.000 0.362 739 H N -0.307 118.756 119.070 -0.012 0.000 2.785 739 H HA 0.589 5.147 4.556 0.003 0.000 0.268 739 H C 0.238 175.558 175.328 -0.014 0.000 1.153 739 H CA 0.162 56.202 56.048 -0.012 0.000 1.111 739 H CB -0.149 29.607 29.762 -0.010 0.000 1.633 739 H HN 0.462 nan 8.280 nan 0.000 0.576 740 L N 0.997 122.278 121.223 0.097 0.000 2.483 740 L HA 0.042 4.385 4.340 0.004 0.000 0.275 740 L C 0.660 177.541 176.870 0.018 0.000 1.220 740 L CA 0.198 55.065 54.840 0.045 0.000 0.833 740 L CB 0.594 42.668 42.059 0.026 0.000 1.102 740 L HN 0.058 nan 8.230 nan 0.000 0.490 741 E N 1.201 121.406 120.200 0.008 0.000 2.259 741 E HA 0.402 4.755 4.350 0.004 0.000 0.281 741 E C -0.974 175.617 176.600 -0.014 0.000 1.027 741 E CA -0.154 56.242 56.400 -0.007 0.000 0.838 741 E CB 1.024 30.720 29.700 -0.007 0.000 1.066 741 E HN 0.613 nan 8.360 nan 0.000 0.401 742 C N 1.584 120.869 119.300 -0.025 0.000 3.284 742 C HA 0.475 4.938 4.460 0.004 0.000 0.338 742 C C 0.510 175.473 174.990 -0.045 0.000 1.237 742 C CA -0.798 58.200 59.018 -0.034 0.000 1.276 742 C CB 1.274 28.991 27.740 -0.038 0.000 1.601 742 C HN 0.666 nan 8.230 nan 0.000 0.494 743 D N 0.790 121.159 120.400 -0.050 0.000 2.183 743 D HA 0.189 4.831 4.640 0.004 0.000 0.205 743 D C 0.454 176.697 176.300 -0.095 0.000 0.962 743 D CA 1.889 55.856 54.000 -0.056 0.000 0.849 743 D CB 0.435 41.212 40.800 -0.040 0.000 0.978 743 D HN 0.759 nan 8.370 nan 0.000 0.488 744 L N -2.510 118.638 121.223 -0.125 0.000 2.869 744 L HA 0.474 4.816 4.340 0.004 0.000 0.265 744 L C -1.603 175.163 176.870 -0.174 0.000 1.011 744 L CA -1.019 53.707 54.840 -0.191 0.000 0.913 744 L CB 1.590 43.446 42.059 -0.338 0.000 1.490 744 L HN -0.298 nan 8.230 nan 0.000 0.410 745 I N 2.070 122.531 120.570 -0.181 0.000 2.433 745 I HA 0.455 4.628 4.170 0.004 0.000 0.292 745 I C -0.957 175.071 176.117 -0.148 0.000 1.001 745 I CA -0.715 60.509 61.300 -0.128 0.000 1.119 745 I CB 1.927 39.872 38.000 -0.091 0.000 1.289 745 I HN 0.468 nan 8.210 nan 0.000 0.438 746 L N 6.848 128.012 121.223 -0.100 0.000 2.313 746 L HA 0.403 4.746 4.340 0.004 0.000 0.273 746 L C 0.032 176.874 176.870 -0.046 0.000 1.028 746 L CA -0.043 54.748 54.840 -0.083 0.000 0.871 746 L CB 1.096 43.131 42.059 -0.040 0.000 1.242 746 L HN 0.745 nan 8.230 nan 0.000 0.434 747 T N 1.074 115.597 114.554 -0.051 0.000 2.907 747 T HA 0.657 5.010 4.350 0.004 0.000 0.284 747 T C 0.380 175.064 174.700 -0.028 0.000 1.004 747 T CA -0.620 61.462 62.100 -0.030 0.000 1.063 747 T CB 1.539 70.389 68.868 -0.030 0.000 0.992 747 T HN 0.495 nan 8.240 nan 0.000 0.483 748 M N 1.100 120.694 119.600 -0.010 0.000 2.184 748 M HA 0.621 5.104 4.480 0.004 0.000 0.351 748 M C 0.625 176.923 176.300 -0.005 0.000 1.395 748 M CA 0.494 55.791 55.300 -0.004 0.000 1.117 748 M CB -1.843 30.773 32.600 0.027 0.000 1.708 748 M HN 2.227 nan 8.290 nan 0.000 0.468 749 D N 0.664 121.058 120.400 -0.009 0.000 10.588 749 D HA 0.536 5.179 4.640 0.004 0.000 0.345 749 D C 1.287 177.582 176.300 -0.008 0.000 3.137 749 D CA 0.806 54.804 54.000 -0.003 0.000 2.636 749 D CB -1.611 39.191 40.800 0.003 0.000 1.253 749 D HN 3.377 nan 8.370 nan 0.000 0.949 760 V N -0.083 119.752 119.914 -0.133 0.000 2.581 760 V HA 0.842 4.965 4.120 0.004 0.000 0.303 760 V C -0.188 175.804 176.094 -0.170 0.000 1.041 760 V CA -0.600 61.614 62.300 -0.143 0.000 0.907 760 V CB 1.773 33.542 31.823 -0.091 0.000 0.994 760 V HN 0.534 nan 8.190 nan 0.000 0.442 761 V N 2.547 122.337 119.914 -0.206 0.000 3.232 761 V HA 0.622 4.745 4.120 0.004 0.000 0.303 761 V C -1.766 174.260 176.094 -0.114 0.000 1.311 761 V CA -0.569 61.612 62.300 -0.197 0.000 1.061 761 V CB 2.684 34.252 31.823 -0.425 0.000 1.085 761 V HN 1.084 nan 8.190 nan 0.000 0.447 762 D N 2.473 122.856 120.400 -0.028 0.000 2.326 762 D HA 0.504 5.146 4.640 0.004 0.000 0.248 762 D C -2.323 173.992 176.300 0.024 0.000 1.001 762 D CA -1.981 52.012 54.000 -0.012 0.000 0.961 762 D CB 1.528 42.327 40.800 -0.002 0.000 1.183 762 D HN 0.204 nan 8.370 nan 0.000 0.502 763 P HA -0.188 nan 4.420 nan 0.000 0.217 763 P C 1.198 178.475 177.300 -0.038 0.000 1.151 763 P CA 1.299 64.236 63.100 -0.272 0.000 0.849 763 P CB 0.265 31.490 31.700 -0.791 0.000 0.787 764 E N -1.619 118.598 120.200 0.029 0.000 2.147 764 E HA -0.229 4.124 4.350 0.004 0.000 0.199 764 E C 1.780 178.456 176.600 0.127 0.000 1.005 764 E CA 1.138 57.593 56.400 0.090 0.000 0.810 764 E CB -0.938 28.816 29.700 0.089 0.000 0.736 764 E HN 0.396 nan 8.360 nan 0.000 0.460 765 W N 1.375 122.665 121.300 -0.017 0.000 2.321 765 W HA -0.212 4.447 4.660 -0.001 0.000 0.306 765 W C 2.048 178.567 176.519 -0.000 0.000 1.217 765 W CA 1.772 59.112 57.345 -0.009 0.000 1.257 765 W CB -0.399 29.051 29.460 -0.018 0.000 1.145 765 W HN -0.006 nan 8.180 nan 0.000 0.509 766 I N -0.320 120.360 120.570 0.183 0.000 2.179 766 I HA -0.330 3.843 4.170 0.004 0.000 0.242 766 I C 2.196 178.256 176.117 -0.094 0.000 1.088 766 I CA 1.499 62.809 61.300 0.018 0.000 1.357 766 I CB -1.108 37.029 38.000 0.227 0.000 1.051 766 I HN -0.177 nan 8.210 nan 0.000 0.409 767 V N 0.532 120.445 119.914 -0.002 0.000 2.332 767 V HA -0.270 3.852 4.120 0.004 0.000 0.248 767 V C 2.518 178.548 176.094 -0.107 0.000 1.055 767 V CA 1.750 64.037 62.300 -0.022 0.000 1.038 767 V CB -0.738 31.119 31.823 0.057 0.000 0.651 767 V HN 0.405 nan 8.190 nan 0.000 0.450 768 E N -0.311 119.802 120.200 -0.144 0.000 2.097 768 E HA -0.243 4.110 4.350 0.004 0.000 0.196 768 E C 2.293 178.710 176.600 -0.305 0.000 1.000 768 E CA 1.890 58.163 56.400 -0.211 0.000 0.804 768 E CB -0.618 28.944 29.700 -0.229 0.000 0.740 768 E HN 0.667 nan 8.360 nan 0.000 0.454 769 C N 0.358 119.385 119.300 -0.456 0.000 2.440 769 C HA -0.043 4.420 4.460 0.004 0.000 0.278 769 C C 2.884 177.712 174.990 -0.270 0.000 1.295 769 C CA 0.137 58.883 59.018 -0.452 0.000 1.738 769 C CB -1.085 26.256 27.740 -0.665 0.000 1.987 769 C HN 0.358 nan 8.230 nan 0.000 0.492 770 L N 0.312 121.403 121.223 -0.221 0.000 2.017 770 L HA -0.159 4.184 4.340 0.004 0.000 0.208 770 L C 2.386 179.168 176.870 -0.147 0.000 1.073 770 L CA 1.687 56.423 54.840 -0.172 0.000 0.745 770 L CB -0.412 41.546 42.059 -0.168 0.000 0.894 770 L HN 0.341 nan 8.230 nan 0.000 0.432 771 I N -0.804 119.681 120.570 -0.142 0.000 2.233 771 I HA -0.229 3.944 4.170 0.004 0.000 0.243 771 I C 2.482 178.513 176.117 -0.144 0.000 1.093 771 I CA 1.492 62.713 61.300 -0.131 0.000 1.380 771 I CB -0.275 37.636 38.000 -0.148 0.000 1.067 771 I HN 0.285 nan 8.210 nan 0.000 0.413 772 S N -0.267 115.336 115.700 -0.162 0.000 2.603 772 S HA -0.042 4.430 4.470 0.004 0.000 0.220 772 S C 0.861 175.380 174.600 -0.134 0.000 0.967 772 S CA -0.148 57.963 58.200 -0.149 0.000 0.920 772 S CB -0.150 62.954 63.200 -0.160 0.000 0.773 772 S HN 0.400 nan 8.310 nan 0.000 0.529 773 Q N 1.396 121.113 119.800 -0.138 0.000 2.417 773 Q HA -0.169 4.174 4.340 0.004 0.000 0.350 773 Q C -0.160 175.772 176.000 -0.112 0.000 1.364 773 Q CA 1.237 56.967 55.803 -0.121 0.000 1.024 773 Q CB -2.259 26.421 28.738 -0.098 0.000 1.235 773 Q HN 0.996 nan 8.270 nan 0.000 0.388 774 S N -1.714 113.901 115.700 -0.142 0.000 2.565 774 S HA 0.403 4.875 4.470 0.004 0.000 0.269 774 S C -1.081 173.427 174.600 -0.154 0.000 1.153 774 S CA -1.113 57.017 58.200 -0.116 0.000 0.835 774 S CB 2.211 65.350 63.200 -0.102 0.000 1.122 774 S HN 0.073 nan 8.310 nan 0.000 0.462 775 D N 1.594 121.949 120.400 -0.074 0.000 2.422 775 D HA 0.211 4.854 4.640 0.004 0.000 0.227 775 D C 1.312 177.615 176.300 0.006 0.000 1.190 775 D CA -0.827 53.160 54.000 -0.020 0.000 0.905 775 D CB -0.034 40.822 40.800 0.093 0.000 1.034 775 D HN 0.641 nan 8.370 nan 0.000 0.507 776 I N 1.053 121.556 120.570 -0.112 0.000 3.334 776 I HA -0.074 4.098 4.170 0.004 0.000 0.282 776 I C 1.515 177.744 176.117 0.186 0.000 1.313 776 I CA 0.410 61.687 61.300 -0.038 0.000 1.396 776 I CB -0.171 37.714 38.000 -0.192 0.000 1.054 776 I HN 0.198 nan 8.210 nan 0.000 0.495 777 S N 1.185 117.112 115.700 0.378 0.000 2.371 777 S HA -0.093 4.380 4.470 0.004 0.000 0.224 777 S C 1.558 176.250 174.600 0.153 0.000 1.029 777 S CA 0.706 59.099 58.200 0.321 0.000 0.978 777 S CB -1.199 62.190 63.200 0.314 0.000 0.833 777 S HN 0.732 nan 8.310 nan 0.000 0.466 778 T N 0.000 114.629 114.554 0.124 0.000 3.816 778 T HA 0.000 4.353 4.350 0.004 0.000 0.228 778 T CA 0.000 62.142 62.100 0.070 0.000 1.349 778 T CB 0.000 68.901 68.868 0.055 0.000 0.612 778 T HN 0.000 nan 8.240 nan 0.000 0.658