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 3ceg_1_A DATA FIRST_RESID 4493 DATA SEQUENCE LKSLEEKYVA VXKKLQFDTF EXVSEDEDGK LGFKVNYHYX SQVKNANDAN DATA SEQUENCE SAARARRLAQ EAVTLSTSLP LSSSSSVFVR CDEERLDIXK VLITGPADTP DATA SEQUENCE YANGCFEFDV YFPQDYPSSP PLVNLETTGG HSVRFNPNLY NDGKVCLSIL DATA SEQUENCE NTWHGRPEEK WNPQTSSFLQ VLVSVQSLIL VAEPYFNEPG YERSRGTPSG DATA SEQUENCE TQSSREYDGN IRQATVKWAX LEQIRNPSPC FKEVIHKHFY LKRVEIXAQC DATA SEQUENCE EEWIADIQQY XXXXXXGRTX SHHAAALKRH TAQLREELLK LPCPEGLD 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 4493 L HA 0.000 nan 4.340 nan 0.000 0.249 4493 L C 0.000 176.881 176.870 0.019 0.000 1.165 4493 L CA 0.000 54.850 54.840 0.017 0.000 0.813 4493 L CB 0.000 42.067 42.059 0.014 0.000 0.961 4494 K N 0.870 121.284 120.400 0.023 0.000 2.143 4494 K HA 0.835 5.155 4.320 0.001 0.000 0.272 4494 K C 1.150 177.768 176.600 0.029 0.000 1.001 4494 K CA 0.085 56.388 56.287 0.028 0.000 0.915 4494 K CB 1.940 34.460 32.500 0.033 0.000 1.047 4494 K HN 1.785 nan 8.250 nan 0.000 0.458 4495 S N 1.317 117.035 115.700 0.030 0.000 2.606 4495 S HA 0.121 4.591 4.470 0.001 0.000 0.257 4495 S C 1.323 175.947 174.600 0.040 0.000 1.327 4495 S CA -0.546 57.671 58.200 0.028 0.000 0.984 4495 S CB 0.139 63.354 63.200 0.024 0.000 0.941 4495 S HN 0.377 nan 8.310 nan 0.000 0.576 4496 L N 1.084 122.326 121.223 0.032 0.000 2.046 4496 L HA -0.030 4.310 4.340 0.001 0.000 0.208 4496 L C 2.823 179.740 176.870 0.078 0.000 1.077 4496 L CA 2.166 57.032 54.840 0.044 0.000 0.747 4496 L CB -1.551 40.514 42.059 0.010 0.000 0.896 4496 L HN 1.012 nan 8.230 nan 0.000 0.432 4497 E N -0.257 119.975 120.200 0.054 0.000 2.058 4497 E HA -0.261 4.090 4.350 0.001 0.000 0.194 4497 E C 1.961 178.641 176.600 0.133 0.000 0.997 4497 E CA 1.588 58.034 56.400 0.077 0.000 0.801 4497 E CB -0.014 29.706 29.700 0.033 0.000 0.746 4497 E HN 0.569 nan 8.360 nan 0.000 0.450 4498 E N -0.135 120.119 120.200 0.090 0.000 2.110 4498 E HA -0.184 4.166 4.350 0.001 0.000 0.193 4498 E C 2.175 178.829 176.600 0.091 0.000 0.988 4498 E CA 1.204 57.653 56.400 0.081 0.000 0.804 4498 E CB 0.038 29.770 29.700 0.053 0.000 0.745 4498 E HN -0.011 nan 8.360 nan 0.000 0.458 4499 K N 0.065 120.523 120.400 0.097 0.000 2.057 4499 K HA -0.175 4.145 4.320 0.001 0.000 0.206 4499 K C 1.945 178.615 176.600 0.117 0.000 1.050 4499 K CA 1.342 57.684 56.287 0.092 0.000 0.935 4499 K CB -0.591 31.961 32.500 0.087 0.000 0.715 4499 K HN 0.403 nan 8.250 nan 0.000 0.439 4500 Y N 0.377 120.703 120.300 0.042 0.000 2.114 4500 Y HA -0.149 4.401 4.550 0.001 0.000 0.284 4500 Y C 2.123 178.068 175.900 0.076 0.000 1.143 4500 Y CA 1.973 60.108 58.100 0.058 0.000 1.135 4500 Y CB -0.556 37.932 38.460 0.046 0.000 0.980 4500 Y HN -0.034 nan 8.280 nan 0.000 0.499 4501 V N 0.812 120.859 119.914 0.221 0.000 2.252 4501 V HA -0.405 3.715 4.120 0.001 0.000 0.249 4501 V C 2.709 178.811 176.094 0.013 0.000 1.056 4501 V CA 2.074 64.442 62.300 0.114 0.000 1.022 4501 V CB -1.626 30.282 31.823 0.142 0.000 0.641 4501 V HN 0.628 nan 8.190 nan 0.000 0.445 4502 A N -0.565 122.271 122.820 0.027 0.000 1.892 4502 A HA -0.123 4.197 4.320 0.001 0.000 0.218 4502 A C 1.552 179.130 177.584 -0.010 0.000 1.188 4502 A CA 1.789 53.833 52.037 0.013 0.000 0.631 4502 A CB -0.660 18.354 19.000 0.024 0.000 0.822 4502 A HN 0.341 nan 8.150 nan 0.000 0.447 4506 K N 1.120 121.562 120.400 0.070 0.000 2.439 4506 K HA 0.092 4.412 4.320 0.001 0.000 0.197 4506 K C 1.249 177.927 176.600 0.129 0.000 1.041 4506 K CA 0.874 57.211 56.287 0.083 0.000 0.970 4506 K CB 0.236 32.769 32.500 0.055 0.000 0.773 4506 K HN 0.220 nan 8.250 nan 0.000 0.479 4507 L N 0.137 121.473 121.223 0.188 0.000 2.693 4507 L HA 0.096 4.436 4.340 0.001 0.000 0.235 4507 L C 1.855 178.973 176.870 0.414 0.000 1.127 4507 L CA -0.039 54.957 54.840 0.260 0.000 0.914 4507 L CB 0.116 42.310 42.059 0.226 0.000 1.193 4507 L HN 0.085 nan 8.230 nan 0.000 0.502 4508 Q N 0.231 120.229 119.800 0.330 0.000 2.119 4508 Q HA -0.032 4.308 4.340 0.001 0.000 0.201 4508 Q C -0.009 176.196 176.000 0.341 0.000 0.972 4508 Q CA 1.348 57.305 55.803 0.258 0.000 0.847 4508 Q CB 0.399 29.144 28.738 0.012 0.000 0.903 4508 Q HN 0.290 nan 8.270 nan 0.000 0.433 4509 F N 0.656 120.699 119.950 0.154 0.000 2.539 4509 F HA 0.393 4.920 4.527 0.001 0.000 0.318 4509 F C -1.105 174.772 175.800 0.130 0.000 1.135 4509 F CA -0.805 57.281 58.000 0.142 0.000 0.915 4509 F CB 1.913 40.968 39.000 0.093 0.000 1.176 4509 F HN -0.216 nan 8.300 nan 0.000 0.440 4510 D N 1.762 121.866 120.400 -0.494 0.000 2.692 4510 D HA 0.318 4.959 4.640 0.001 0.000 0.290 4510 D C -1.103 174.952 176.300 -0.408 0.000 1.281 4510 D CA -0.096 53.727 54.000 -0.294 0.000 0.804 4510 D CB 2.209 42.985 40.800 -0.041 0.000 1.331 4510 D HN 0.553 nan 8.370 nan 0.000 0.432 4511 T N -1.626 112.821 114.554 -0.179 0.000 2.912 4511 T HA 0.784 5.134 4.350 0.001 0.000 0.280 4511 T C -0.446 174.263 174.700 0.015 0.000 0.989 4511 T CA -0.551 61.484 62.100 -0.107 0.000 0.995 4511 T CB 1.189 70.019 68.868 -0.064 0.000 1.077 4511 T HN 0.299 nan 8.240 nan 0.000 0.531 4512 F N -0.632 119.227 119.950 -0.152 0.000 2.665 4512 F HA 0.470 4.998 4.527 0.001 0.000 0.308 4512 F C -0.325 175.400 175.800 -0.125 0.000 1.112 4512 F CA -0.865 57.051 58.000 -0.139 0.000 0.972 4512 F CB 1.825 40.721 39.000 -0.174 0.000 1.295 4512 F HN 0.942 nan 8.300 nan 0.000 0.440 4516 S N 0.095 115.671 115.700 -0.207 0.000 2.547 4516 S HA 0.585 5.055 4.470 0.001 0.000 0.281 4516 S C -0.910 173.630 174.600 -0.099 0.000 1.118 4516 S CA -0.520 57.605 58.200 -0.125 0.000 0.947 4516 S CB 1.861 65.009 63.200 -0.085 0.000 1.053 4516 S HN 0.910 nan 8.310 nan 0.000 0.482 4517 E N 2.122 122.277 120.200 -0.075 0.000 2.283 4517 E HA 0.177 4.527 4.350 0.001 0.000 0.278 4517 E C -0.531 176.049 176.600 -0.033 0.000 1.027 4517 E CA -0.539 55.831 56.400 -0.050 0.000 0.843 4517 E CB 0.753 30.427 29.700 -0.043 0.000 1.062 4517 E HN 0.559 nan 8.360 nan 0.000 0.401 4518 D N 1.221 121.609 120.400 -0.020 0.000 2.372 4518 D HA -0.066 4.574 4.640 0.001 0.000 0.243 4518 D C 1.210 177.504 176.300 -0.010 0.000 1.297 4518 D CA 0.177 54.171 54.000 -0.011 0.000 0.958 4518 D CB 0.839 41.638 40.800 -0.001 0.000 1.114 4518 D HN 0.259 nan 8.370 nan 0.000 0.496 4519 E N -0.361 119.835 120.200 -0.007 0.000 2.077 4519 E HA -0.169 4.181 4.350 0.001 0.000 0.193 4519 E C 0.797 177.395 176.600 -0.002 0.000 0.989 4519 E CA 1.342 57.739 56.400 -0.005 0.000 0.800 4519 E CB -0.310 29.389 29.700 -0.003 0.000 0.746 4519 E HN 0.433 nan 8.360 nan 0.000 0.452 4520 D N -1.103 119.298 120.400 0.001 0.000 2.344 4520 D HA 0.250 4.891 4.640 0.001 0.000 0.242 4520 D C 1.153 177.456 176.300 0.005 0.000 1.159 4520 D CA 0.698 54.701 54.000 0.004 0.000 0.859 4520 D CB -0.031 40.773 40.800 0.007 0.000 0.925 4520 D HN 0.368 nan 8.370 nan 0.000 0.510 4521 G N -0.333 108.468 108.800 0.001 0.000 2.196 4521 G HA2 -0.351 3.610 3.960 0.001 0.000 0.268 4521 G HA3 -0.351 3.610 3.960 0.001 0.000 0.268 4521 G C 0.716 175.618 174.900 0.003 0.000 0.975 4521 G CA 0.714 45.814 45.100 0.000 0.000 0.648 4521 G HN 0.689 nan 8.290 nan 0.000 0.538 4522 K N 0.543 120.947 120.400 0.007 0.000 2.322 4522 K HA 0.744 5.064 4.320 0.001 0.000 0.283 4522 K C 0.537 177.142 176.600 0.008 0.000 1.042 4522 K CA -0.144 56.153 56.287 0.016 0.000 0.958 4522 K CB 0.439 32.953 32.500 0.023 0.000 0.984 4522 K HN 0.662 nan 8.250 nan 0.000 0.473 4523 L N 2.327 123.559 121.223 0.014 0.000 2.360 4523 L HA 0.457 4.798 4.340 0.001 0.000 0.276 4523 L C 1.043 177.928 176.870 0.024 0.000 1.121 4523 L CA -0.522 54.305 54.840 -0.023 0.000 0.845 4523 L CB 1.482 43.513 42.059 -0.047 0.000 1.143 4523 L HN 0.876 nan 8.230 nan 0.000 0.452 4524 G N 2.732 111.520 108.800 -0.021 0.000 2.470 4524 G HA2 0.574 4.534 3.960 0.001 0.000 0.320 4524 G HA3 0.574 4.534 3.960 0.001 0.000 0.320 4524 G C -1.133 173.766 174.900 -0.002 0.000 1.245 4524 G CA -0.389 44.743 45.100 0.053 0.000 0.935 4524 G HN 0.222 nan 8.290 nan 0.000 0.476 4525 F N 1.289 121.249 119.950 0.018 0.000 2.384 4525 F HA 0.401 4.928 4.527 0.001 0.000 0.338 4525 F C 1.475 177.294 175.800 0.032 0.000 1.103 4525 F CA -0.484 57.531 58.000 0.024 0.000 1.157 4525 F CB 2.167 41.193 39.000 0.043 0.000 1.167 4525 F HN 0.252 nan 8.300 nan 0.000 0.529 4526 K N 1.599 122.103 120.400 0.173 0.000 2.370 4526 K HA 0.200 4.521 4.320 0.001 0.000 0.194 4526 K C -0.191 176.526 176.600 0.195 0.000 1.070 4526 K CA 0.510 56.884 56.287 0.145 0.000 0.998 4526 K CB 0.219 32.773 32.500 0.091 0.000 0.911 4526 K HN 0.404 nan 8.250 nan 0.000 0.533 4527 V N -0.772 119.293 119.914 0.253 0.000 3.074 4527 V HA 0.521 4.642 4.120 0.001 0.000 0.314 4527 V C -0.450 175.775 176.094 0.218 0.000 1.117 4527 V CA -1.425 60.994 62.300 0.199 0.000 1.014 4527 V CB 1.571 33.472 31.823 0.131 0.000 1.057 4527 V HN -0.103 nan 8.190 nan 0.000 0.438 4528 N N 1.679 120.460 118.700 0.136 0.000 2.483 4528 N HA 0.371 5.112 4.740 0.001 0.000 0.264 4528 N C -1.184 174.432 175.510 0.177 0.000 1.197 4528 N CA 0.307 53.417 53.050 0.099 0.000 0.927 4528 N CB 0.407 38.926 38.487 0.053 0.000 1.065 4528 N HN 0.926 nan 8.380 nan 0.000 0.461 4529 Y N 0.523 120.765 120.300 -0.096 0.000 2.358 4529 Y HA 0.122 4.673 4.550 0.001 0.000 0.324 4529 Y C 0.898 176.686 175.900 -0.188 0.000 1.123 4529 Y CA -0.739 57.312 58.100 -0.080 0.000 1.067 4529 Y CB 0.583 39.019 38.460 -0.041 0.000 1.230 4529 Y HN 0.700 nan 8.280 nan 0.000 0.429 4530 H N 3.641 122.328 119.070 -0.638 0.000 2.422 4530 H HA -0.055 4.502 4.556 0.001 0.000 0.298 4530 H C -0.589 174.153 175.328 -0.976 0.000 1.098 4530 H CA 2.297 57.874 56.048 -0.786 0.000 1.315 4530 H CB 0.156 29.383 29.762 -0.892 0.000 1.382 4530 H HN 0.562 nan 8.280 nan 0.000 0.523 4534 Q N 1.483 121.190 119.800 -0.155 0.000 2.079 4534 Q HA 0.088 4.429 4.340 0.001 0.000 0.200 4534 Q C 2.069 177.965 176.000 -0.173 0.000 0.974 4534 Q CA 2.263 57.944 55.803 -0.203 0.000 0.840 4534 Q CB -0.342 28.141 28.738 -0.426 0.000 0.898 4534 Q HN 0.504 nan 8.270 nan 0.000 0.430 4535 V N 0.818 120.639 119.914 -0.155 0.000 2.295 4535 V HA -0.286 3.834 4.120 0.001 0.000 0.246 4535 V C 1.930 178.111 176.094 0.144 0.000 1.049 4535 V CA 1.914 64.277 62.300 0.104 0.000 1.024 4535 V CB -0.415 31.621 31.823 0.355 0.000 0.648 4535 V HN 0.313 nan 8.190 nan 0.000 0.447 4536 K N 0.371 120.849 120.400 0.130 0.000 2.097 4536 K HA -0.132 4.189 4.320 0.001 0.000 0.206 4536 K C 1.358 178.001 176.600 0.072 0.000 1.049 4536 K CA 1.842 58.194 56.287 0.110 0.000 0.933 4536 K CB -0.233 32.325 32.500 0.097 0.000 0.717 4536 K HN 0.532 nan 8.250 nan 0.000 0.442 4537 N N 0.089 118.820 118.700 0.051 0.000 2.276 4537 N HA 0.107 4.848 4.740 0.001 0.000 0.212 4537 N C 0.833 176.382 175.510 0.066 0.000 1.127 4537 N CA 0.040 53.118 53.050 0.046 0.000 0.834 4537 N CB 0.722 39.225 38.487 0.027 0.000 1.014 4537 N HN 0.111 nan 8.380 nan 0.000 0.491 4538 A N 1.456 124.332 122.820 0.094 0.000 2.024 4538 A HA -0.192 4.128 4.320 0.001 0.000 0.220 4538 A C 0.749 178.393 177.584 0.100 0.000 1.164 4538 A CA 0.681 52.797 52.037 0.130 0.000 0.643 4538 A CB -0.331 18.779 19.000 0.182 0.000 0.806 4538 A HN 0.474 nan 8.150 nan 0.000 0.451 4539 N N 0.765 119.510 118.700 0.076 0.000 2.705 4539 N HA -0.158 4.583 4.740 0.001 0.000 0.255 4539 N C -0.787 174.761 175.510 0.063 0.000 1.008 4539 N CA 0.957 54.044 53.050 0.060 0.000 0.742 4539 N CB -1.042 37.477 38.487 0.052 0.000 0.906 4539 N HN 0.629 nan 8.380 nan 0.000 0.541 4540 D N 0.305 120.747 120.400 0.069 0.000 2.570 4540 D HA 0.059 4.699 4.640 0.001 0.000 0.243 4540 D C 1.110 177.441 176.300 0.052 0.000 1.171 4540 D CA 0.661 54.702 54.000 0.069 0.000 0.879 4540 D CB 0.681 41.521 40.800 0.066 0.000 1.143 4540 D HN 0.457 nan 8.370 nan 0.000 0.511 4541 A N 4.175 127.026 122.820 0.051 0.000 2.167 4541 A HA -0.094 4.227 4.320 0.001 0.000 0.214 4541 A C 0.915 178.519 177.584 0.033 0.000 1.151 4541 A CA 0.636 52.697 52.037 0.040 0.000 0.735 4541 A CB -0.456 18.569 19.000 0.041 0.000 0.802 4541 A HN 0.878 nan 8.150 nan 0.000 0.467 4542 N N -0.529 118.192 118.700 0.035 0.000 2.740 4542 N HA -0.147 4.593 4.740 0.001 0.000 0.248 4542 N C -0.001 175.522 175.510 0.023 0.000 1.062 4542 N CA 0.610 53.676 53.050 0.026 0.000 0.704 4542 N CB -1.569 36.931 38.487 0.021 0.000 0.968 4542 N HN 0.435 nan 8.380 nan 0.000 0.547 4543 S N -0.613 115.103 115.700 0.027 0.000 2.516 4543 S HA 0.504 4.974 4.470 0.001 0.000 0.282 4543 S C 1.457 176.069 174.600 0.020 0.000 1.286 4543 S CA -0.006 58.209 58.200 0.025 0.000 1.066 4543 S CB 1.087 64.307 63.200 0.032 0.000 0.884 4543 S HN 0.409 nan 8.310 nan 0.000 0.491 4544 A N 5.396 128.225 122.820 0.015 0.000 1.929 4544 A HA 0.204 4.524 4.320 0.001 0.000 0.216 4544 A C 2.360 179.951 177.584 0.012 0.000 1.176 4544 A CA 1.445 53.488 52.037 0.011 0.000 0.628 4544 A CB -1.240 17.765 19.000 0.008 0.000 0.816 4544 A HN 1.233 nan 8.150 nan 0.000 0.444 4545 A N -0.162 122.667 122.820 0.015 0.000 1.930 4545 A HA -0.141 4.180 4.320 0.001 0.000 0.217 4545 A C 2.233 179.832 177.584 0.026 0.000 1.175 4545 A CA 1.643 53.689 52.037 0.015 0.000 0.627 4545 A CB -0.463 18.544 19.000 0.012 0.000 0.815 4545 A HN 0.549 nan 8.150 nan 0.000 0.443 4546 R N -0.373 120.149 120.500 0.036 0.000 2.075 4546 R HA -0.069 4.272 4.340 0.001 0.000 0.232 4546 R C 2.279 178.604 176.300 0.041 0.000 1.126 4546 R CA 1.378 57.517 56.100 0.064 0.000 0.963 4546 R CB -0.390 29.954 30.300 0.073 0.000 0.858 4546 R HN 0.424 nan 8.270 nan 0.000 0.435 4547 A N 1.168 123.997 122.820 0.016 0.000 1.877 4547 A HA -0.160 4.160 4.320 0.001 0.000 0.216 4547 A C 2.175 179.753 177.584 -0.009 0.000 1.186 4547 A CA 1.397 53.430 52.037 -0.006 0.000 0.620 4547 A CB -0.462 18.536 19.000 -0.004 0.000 0.822 4547 A HN 0.350 nan 8.150 nan 0.000 0.443 4548 R N -1.127 119.374 120.500 0.002 0.000 2.083 4548 R HA -0.164 4.176 4.340 0.001 0.000 0.237 4548 R C 2.490 178.794 176.300 0.006 0.000 1.137 4548 R CA 1.705 57.806 56.100 0.001 0.000 0.951 4548 R CB -0.302 30.000 30.300 0.003 0.000 0.851 4548 R HN 0.501 nan 8.270 nan 0.000 0.434 4549 R N 1.425 121.941 120.500 0.026 0.000 2.073 4549 R HA -0.081 4.259 4.340 0.001 0.000 0.234 4549 R C 2.086 178.416 176.300 0.049 0.000 1.134 4549 R CA 1.473 57.608 56.100 0.059 0.000 0.952 4549 R CB -0.748 29.609 30.300 0.094 0.000 0.850 4549 R HN 0.182 nan 8.270 nan 0.000 0.433 4550 L N 0.021 121.236 121.223 -0.012 0.000 2.079 4550 L HA -0.119 4.221 4.340 0.001 0.000 0.210 4550 L C 2.533 179.316 176.870 -0.144 0.000 1.081 4550 L CA 1.478 56.202 54.840 -0.194 0.000 0.752 4550 L CB -0.670 41.220 42.059 -0.281 0.000 0.896 4550 L HN 0.367 nan 8.230 nan 0.000 0.433 4551 A N -0.671 122.107 122.820 -0.070 0.000 1.969 4551 A HA -0.233 4.088 4.320 0.001 0.000 0.218 4551 A C 2.214 179.780 177.584 -0.029 0.000 1.169 4551 A CA 1.502 53.513 52.037 -0.042 0.000 0.635 4551 A CB -0.384 18.601 19.000 -0.025 0.000 0.810 4551 A HN 0.387 nan 8.150 nan 0.000 0.445 4552 Q N 0.294 120.084 119.800 -0.016 0.000 2.084 4552 Q HA -0.168 4.172 4.340 0.001 0.000 0.202 4552 Q C 1.848 177.853 176.000 0.008 0.000 0.978 4552 Q CA 1.956 57.758 55.803 -0.002 0.000 0.844 4552 Q CB -0.280 28.468 28.738 0.016 0.000 0.898 4552 Q HN 0.630 nan 8.270 nan 0.000 0.426 4553 E N 0.210 120.419 120.200 0.015 0.000 2.049 4553 E HA -0.235 4.116 4.350 0.001 0.000 0.198 4553 E C 1.890 178.509 176.600 0.031 0.000 1.007 4553 E CA 1.487 57.915 56.400 0.046 0.000 0.809 4553 E CB -0.646 29.025 29.700 -0.048 0.000 0.749 4553 E HN 0.492 nan 8.360 nan 0.000 0.450 4554 A N 1.102 123.917 122.820 -0.008 0.000 1.940 4554 A HA -0.145 4.175 4.320 0.001 0.000 0.219 4554 A C 2.654 180.147 177.584 -0.152 0.000 1.176 4554 A CA 1.543 53.598 52.037 0.029 0.000 0.631 4554 A CB -0.663 18.396 19.000 0.098 0.000 0.814 4554 A HN 0.137 nan 8.150 nan 0.000 0.446 4555 V N -0.350 119.495 119.914 -0.114 0.000 2.307 4555 V HA -0.226 3.894 4.120 0.001 0.000 0.245 4555 V C 2.768 178.759 176.094 -0.171 0.000 1.045 4555 V CA 2.486 64.694 62.300 -0.153 0.000 1.024 4555 V CB -1.237 30.538 31.823 -0.080 0.000 0.651 4555 V HN 0.622 nan 8.190 nan 0.000 0.449 4556 T N 0.702 115.201 114.554 -0.092 0.000 2.665 4556 T HA -0.200 4.150 4.350 0.001 0.000 0.268 4556 T C 1.844 176.490 174.700 -0.089 0.000 1.035 4556 T CA 1.733 63.797 62.100 -0.060 0.000 1.151 4556 T CB -0.363 68.510 68.868 0.008 0.000 0.862 4556 T HN 0.313 nan 8.240 nan 0.000 0.438 4557 L N 1.575 122.746 121.223 -0.087 0.000 2.201 4557 L HA -0.055 4.285 4.340 0.001 0.000 0.212 4557 L C 2.791 179.464 176.870 -0.328 0.000 1.105 4557 L CA 1.214 56.024 54.840 -0.049 0.000 0.775 4557 L CB -0.698 41.483 42.059 0.204 0.000 0.913 4557 L HN 0.385 nan 8.230 nan 0.000 0.440 4558 S N -1.784 113.454 115.700 -0.770 0.000 2.515 4558 S HA -0.094 4.376 4.470 0.001 0.000 0.231 4558 S C 1.640 176.036 174.600 -0.340 0.000 0.987 4558 S CA 1.068 58.665 58.200 -1.006 0.000 0.936 4558 S CB -0.336 62.232 63.200 -1.052 0.000 0.766 4558 S HN 0.574 nan 8.310 nan 0.000 0.528 4559 T N -3.255 111.171 114.554 -0.214 0.000 2.969 4559 T HA 0.318 4.668 4.350 0.001 0.000 0.258 4559 T C 1.038 175.695 174.700 -0.072 0.000 0.962 4559 T CA 0.244 62.277 62.100 -0.111 0.000 0.903 4559 T CB 0.034 68.844 68.868 -0.097 0.000 1.177 4559 T HN 0.273 nan 8.240 nan 0.000 0.511 4560 S N 1.040 116.699 115.700 -0.069 0.000 2.730 4560 S HA 0.462 4.933 4.470 0.001 0.000 0.244 4560 S C 0.189 174.762 174.600 -0.044 0.000 1.022 4560 S CA -0.569 57.602 58.200 -0.048 0.000 1.014 4560 S CB 0.076 63.251 63.200 -0.042 0.000 0.963 4560 S HN 0.393 nan 8.310 nan 0.000 0.540 4561 L N 3.162 124.360 121.223 -0.042 0.000 2.455 4561 L HA 0.226 4.566 4.340 0.001 0.000 0.272 4561 L C -2.363 174.454 176.870 -0.088 0.000 1.174 4561 L CA -1.709 53.098 54.840 -0.056 0.000 0.869 4561 L CB -0.200 41.830 42.059 -0.047 0.000 1.130 4561 L HN -0.056 nan 8.230 nan 0.000 0.474 4562 P HA 0.088 nan 4.420 nan 0.000 0.264 4562 P C -0.984 176.245 177.300 -0.117 0.000 1.183 4562 P CA -0.030 63.017 63.100 -0.087 0.000 0.763 4562 P CB 0.637 32.288 31.700 -0.082 0.000 0.807 4563 L N 2.885 124.066 121.223 -0.071 0.000 2.516 4563 L HA 0.663 5.004 4.340 0.001 0.000 0.267 4563 L C -0.880 176.004 176.870 0.024 0.000 0.957 4563 L CA 0.088 54.896 54.840 -0.053 0.000 0.860 4563 L CB 1.630 43.650 42.059 -0.065 0.000 1.265 4563 L HN 0.593 nan 8.230 nan 0.000 0.403 4564 S N 1.543 117.298 115.700 0.091 0.000 2.615 4564 S HA 0.309 4.779 4.470 0.001 0.000 0.268 4564 S C 0.293 174.997 174.600 0.173 0.000 1.146 4564 S CA 0.015 58.283 58.200 0.113 0.000 0.818 4564 S CB 0.956 64.189 63.200 0.055 0.000 1.111 4564 S HN 0.668 nan 8.310 nan 0.000 0.465 4565 S N 0.763 116.512 115.700 0.081 0.000 2.368 4565 S HA -0.110 4.360 4.470 0.001 0.000 0.225 4565 S C 1.968 176.495 174.600 -0.121 0.000 1.030 4565 S CA 2.274 60.386 58.200 -0.147 0.000 0.999 4565 S CB -0.778 62.321 63.200 -0.170 0.000 0.844 4565 S HN 0.870 nan 8.310 nan 0.000 0.459 4566 S N -0.247 115.442 115.700 -0.018 0.000 2.348 4566 S HA 0.072 4.543 4.470 0.001 0.000 0.221 4566 S C 0.667 175.305 174.600 0.065 0.000 1.033 4566 S CA 1.254 59.465 58.200 0.019 0.000 1.010 4566 S CB -0.261 62.959 63.200 0.033 0.000 0.891 4566 S HN 0.504 nan 8.310 nan 0.000 0.442 4567 S N -0.540 115.204 115.700 0.074 0.000 2.562 4567 S HA 0.656 5.127 4.470 0.001 0.000 0.274 4567 S C -1.503 173.136 174.600 0.065 0.000 1.160 4567 S CA -0.641 57.610 58.200 0.085 0.000 0.933 4567 S CB 1.710 64.943 63.200 0.056 0.000 1.100 4567 S HN 0.340 nan 8.310 nan 0.000 0.468 4568 S N 1.899 117.643 115.700 0.072 0.000 2.595 4568 S HA 0.754 5.224 4.470 0.001 0.000 0.281 4568 S C -1.211 173.293 174.600 -0.161 0.000 1.117 4568 S CA -0.666 57.493 58.200 -0.069 0.000 0.873 4568 S CB 1.841 65.003 63.200 -0.064 0.000 1.108 4568 S HN 0.637 nan 8.310 nan 0.000 0.477 4569 V N 2.325 122.024 119.914 -0.359 0.000 2.555 4569 V HA 0.637 4.758 4.120 0.001 0.000 0.302 4569 V C -1.393 174.402 176.094 -0.499 0.000 1.038 4569 V CA -0.550 61.591 62.300 -0.266 0.000 0.887 4569 V CB 0.985 32.726 31.823 -0.136 0.000 0.991 4569 V HN 0.795 nan 8.190 nan 0.000 0.434 4570 F N 2.684 122.640 119.950 0.010 0.000 2.540 4570 F HA 0.779 5.306 4.527 0.001 0.000 0.317 4570 F C -0.187 175.746 175.800 0.222 0.000 1.104 4570 F CA -0.891 57.163 58.000 0.090 0.000 0.913 4570 F CB 2.242 41.227 39.000 -0.024 0.000 1.170 4570 F HN 0.171 nan 8.300 nan 0.000 0.450 4571 V N 3.595 123.791 119.914 0.470 0.000 2.709 4571 V HA 0.625 4.745 4.120 0.001 0.000 0.308 4571 V C -0.644 175.578 176.094 0.214 0.000 1.062 4571 V CA -0.943 61.610 62.300 0.422 0.000 0.901 4571 V CB 2.257 34.330 31.823 0.417 0.000 1.003 4571 V HN 0.603 nan 8.190 nan 0.000 0.425 4572 R N 1.914 122.497 120.500 0.139 0.000 2.534 4572 R HA 0.643 4.983 4.340 0.001 0.000 0.301 4572 R C -1.353 174.891 176.300 -0.093 0.000 0.961 4572 R CA -0.363 55.660 56.100 -0.129 0.000 0.871 4572 R CB 1.777 31.893 30.300 -0.307 0.000 1.170 4572 R HN 0.702 nan 8.270 nan 0.000 0.446 4573 C N 1.107 120.302 119.300 -0.176 0.000 2.411 4573 C HA 0.267 4.728 4.460 0.001 0.000 0.330 4573 C C 0.562 175.521 174.990 -0.051 0.000 1.224 4573 C CA -0.763 58.207 59.018 -0.081 0.000 1.770 4573 C CB 1.624 29.314 27.740 -0.083 0.000 2.297 4573 C HN 0.769 nan 8.230 nan 0.000 0.507 4574 D N 0.794 121.173 120.400 -0.036 0.000 2.400 4574 D HA 0.021 4.662 4.640 0.001 0.000 0.238 4574 D C 1.014 177.286 176.300 -0.047 0.000 1.157 4574 D CA 0.344 54.317 54.000 -0.045 0.000 0.889 4574 D CB 0.735 41.480 40.800 -0.092 0.000 1.199 4574 D HN 0.641 nan 8.370 nan 0.000 0.436 4575 E N 0.786 120.952 120.200 -0.057 0.000 2.204 4575 E HA -0.129 4.222 4.350 0.001 0.000 0.194 4575 E C 0.950 177.521 176.600 -0.048 0.000 0.989 4575 E CA 0.908 57.275 56.400 -0.056 0.000 0.824 4575 E CB 0.275 29.929 29.700 -0.077 0.000 0.756 4575 E HN 0.549 nan 8.360 nan 0.000 0.477 4576 E N -0.434 119.731 120.200 -0.058 0.000 2.406 4576 E HA 0.078 4.428 4.350 0.001 0.000 0.204 4576 E C 0.107 176.680 176.600 -0.046 0.000 0.820 4576 E CA -0.173 56.197 56.400 -0.050 0.000 1.136 4576 E CB 0.597 30.263 29.700 -0.058 0.000 1.129 4576 E HN -0.050 nan 8.360 nan 0.000 0.530 4577 R N 1.898 122.364 120.500 -0.057 0.000 2.267 4577 R HA 0.201 4.541 4.340 0.001 0.000 0.319 4577 R C 1.081 177.356 176.300 -0.041 0.000 1.067 4577 R CA 0.032 56.107 56.100 -0.042 0.000 0.936 4577 R CB 0.418 30.692 30.300 -0.042 0.000 1.006 4577 R HN 0.164 nan 8.270 nan 0.000 0.452 4578 L N 1.479 122.669 121.223 -0.054 0.000 2.478 4578 L HA -0.111 4.230 4.340 0.001 0.000 0.223 4578 L C 0.879 177.641 176.870 -0.179 0.000 1.140 4578 L CA 0.955 55.731 54.840 -0.107 0.000 0.842 4578 L CB -0.138 41.850 42.059 -0.120 0.000 0.953 4578 L HN 0.570 nan 8.230 nan 0.000 0.452 4579 D N -1.140 119.217 120.400 -0.071 0.000 2.369 4579 D HA 0.145 4.786 4.640 0.001 0.000 0.211 4579 D C 0.656 177.098 176.300 0.237 0.000 1.077 4579 D CA 0.106 54.108 54.000 0.003 0.000 0.842 4579 D CB 0.360 41.139 40.800 -0.035 0.000 0.947 4579 D HN 0.182 nan 8.370 nan 0.000 0.509 4583 V N 1.369 121.632 119.914 0.581 0.000 3.040 4583 V HA 0.875 4.996 4.120 0.001 0.000 0.312 4583 V C -1.891 174.319 176.094 0.194 0.000 1.115 4583 V CA -0.838 61.743 62.300 0.469 0.000 0.998 4583 V CB 1.950 33.990 31.823 0.361 0.000 1.042 4583 V HN 0.676 nan 8.190 nan 0.000 0.433 4584 L N 4.048 125.171 121.223 -0.168 0.000 2.409 4584 L HA 0.739 5.079 4.340 0.001 0.000 0.272 4584 L C -1.019 175.892 176.870 0.068 0.000 0.980 4584 L CA -0.169 54.502 54.840 -0.282 0.000 0.826 4584 L CB 1.595 43.010 42.059 -1.074 0.000 1.268 4584 L HN 0.766 nan 8.230 nan 0.000 0.407 4585 I N 3.365 124.056 120.570 0.201 0.000 2.433 4585 I HA 0.435 4.606 4.170 0.001 0.000 0.292 4585 I C 0.094 176.348 176.117 0.229 0.000 1.001 4585 I CA -0.665 60.751 61.300 0.192 0.000 1.119 4585 I CB 2.238 40.319 38.000 0.136 0.000 1.289 4585 I HN 0.632 nan 8.210 nan 0.000 0.438 4586 T N 1.756 116.412 114.554 0.169 0.000 2.913 4586 T HA 0.512 4.863 4.350 0.001 0.000 0.287 4586 T C 0.378 175.223 174.700 0.241 0.000 1.008 4586 T CA -0.714 61.465 62.100 0.132 0.000 1.067 4586 T CB 1.563 70.426 68.868 -0.009 0.000 0.996 4586 T HN 0.724 nan 8.240 nan 0.000 0.513 4587 G N 2.388 111.409 108.800 0.368 0.000 2.390 4587 G HA2 0.523 4.484 3.960 0.001 0.000 0.270 4587 G HA3 0.523 4.484 3.960 0.001 0.000 0.270 4587 G C -2.792 172.266 174.900 0.263 0.000 1.211 4587 G CA -1.443 43.885 45.100 0.380 0.000 0.842 4587 G HN 0.566 nan 8.290 nan 0.000 0.519 4588 P HA 0.259 nan 4.420 nan 0.000 0.271 4588 P C 0.323 177.737 177.300 0.190 0.000 1.218 4588 P CA -0.119 63.073 63.100 0.153 0.000 0.780 4588 P CB 0.800 32.566 31.700 0.109 0.000 0.901 4589 A N 2.420 125.323 122.820 0.138 0.000 2.492 4589 A HA 0.116 4.436 4.320 0.001 0.000 0.236 4589 A C 0.592 178.273 177.584 0.162 0.000 1.078 4589 A CA 0.266 52.384 52.037 0.136 0.000 0.773 4589 A CB -0.768 18.278 19.000 0.076 0.000 1.023 4589 A HN 0.750 nan 8.150 nan 0.000 0.504 4590 D N -0.890 119.621 120.400 0.186 0.000 2.870 4590 D HA -0.144 4.496 4.640 0.001 0.000 0.228 4590 D C 0.314 176.737 176.300 0.206 0.000 1.147 4590 D CA 1.857 55.970 54.000 0.188 0.000 0.757 4590 D CB -2.007 38.872 40.800 0.131 0.000 1.091 4590 D HN 1.153 nan 8.370 nan 0.000 0.429 4591 T N -4.408 110.306 114.554 0.267 0.000 2.896 4591 T HA 0.581 4.931 4.350 0.001 0.000 0.297 4591 T C -2.413 172.432 174.700 0.242 0.000 1.108 4591 T CA -1.459 60.795 62.100 0.257 0.000 1.004 4591 T CB 3.338 72.419 68.868 0.356 0.000 1.159 4591 T HN -0.326 nan 8.240 nan 0.000 0.499 4592 P HA 0.067 nan 4.420 nan 0.000 0.244 4592 P C 0.073 177.268 177.300 -0.174 0.000 1.211 4592 P CA 0.475 63.367 63.100 -0.346 0.000 0.760 4592 P CB -0.420 30.936 31.700 -0.572 0.000 0.961 4593 Y N -0.432 120.086 120.300 0.363 0.000 2.444 4593 Y HA 0.424 4.974 4.550 0.001 0.000 0.249 4593 Y C 1.561 177.786 175.900 0.542 0.000 1.134 4593 Y CA -0.606 57.777 58.100 0.472 0.000 1.261 4593 Y CB -0.696 37.864 38.460 0.167 0.000 1.143 4593 Y HN -0.134 nan 8.280 nan 0.000 0.523 4594 A N 1.690 124.871 122.820 0.602 0.000 2.600 4594 A HA -0.096 4.225 4.320 0.001 0.000 0.244 4594 A C 0.992 178.760 177.584 0.305 0.000 1.016 4594 A CA 0.787 53.062 52.037 0.398 0.000 0.778 4594 A CB -0.476 18.714 19.000 0.316 0.000 0.920 4594 A HN 0.690 nan 8.150 nan 0.000 0.513 4595 N N -0.190 118.668 118.700 0.265 0.000 2.863 4595 N HA -0.170 4.571 4.740 0.001 0.000 0.245 4595 N C 0.560 176.273 175.510 0.338 0.000 1.001 4595 N CA 1.622 54.831 53.050 0.264 0.000 0.901 4595 N CB -1.606 36.956 38.487 0.125 0.000 1.124 4595 N HN 1.231 nan 8.380 nan 0.000 0.582 4596 G N -0.275 108.715 108.800 0.317 0.000 2.539 4596 G HA2 0.420 4.381 3.960 0.001 0.000 0.258 4596 G HA3 0.420 4.381 3.960 0.001 0.000 0.258 4596 G C 0.049 174.850 174.900 -0.166 0.000 1.202 4596 G CA -0.024 45.122 45.100 0.075 0.000 0.851 4596 G HN 0.344 nan 8.290 nan 0.000 0.556 4597 C N 0.937 120.042 119.300 -0.325 0.000 2.281 4597 C HA 0.539 5.000 4.460 0.001 0.000 0.325 4597 C C -0.703 173.967 174.990 -0.533 0.000 1.282 4597 C CA -0.643 58.180 59.018 -0.324 0.000 1.640 4597 C CB -0.836 26.803 27.740 -0.167 0.000 2.288 4597 C HN 0.511 nan 8.230 nan 0.000 0.507 4598 F N 2.352 122.248 119.950 -0.090 0.000 2.402 4598 F HA 0.413 4.940 4.527 0.001 0.000 0.355 4598 F C 0.394 176.069 175.800 -0.208 0.000 1.123 4598 F CA -0.395 57.483 58.000 -0.202 0.000 1.021 4598 F CB 0.886 39.758 39.000 -0.214 0.000 1.160 4598 F HN 0.545 nan 8.300 nan 0.000 0.451 4599 E N 4.239 124.327 120.200 -0.185 0.000 2.175 4599 E HA 0.507 4.857 4.350 0.001 0.000 0.278 4599 E C -1.665 174.779 176.600 -0.260 0.000 0.969 4599 E CA -0.410 55.940 56.400 -0.083 0.000 0.796 4599 E CB 0.988 30.696 29.700 0.013 0.000 1.104 4599 E HN 0.477 nan 8.360 nan 0.000 0.395 4600 F N 2.091 122.109 119.950 0.113 0.000 2.551 4600 F HA 0.331 4.859 4.527 0.001 0.000 0.316 4600 F C 0.047 175.962 175.800 0.193 0.000 1.089 4600 F CA -1.088 56.983 58.000 0.118 0.000 0.915 4600 F CB 1.744 40.811 39.000 0.111 0.000 1.186 4600 F HN 0.312 nan 8.300 nan 0.000 0.456 4601 D N 1.433 122.035 120.400 0.336 0.000 2.193 4601 D HA 0.629 5.269 4.640 0.001 0.000 0.249 4601 D C -0.900 175.655 176.300 0.424 0.000 1.034 4601 D CA -0.098 54.123 54.000 0.369 0.000 0.902 4601 D CB 2.265 43.170 40.800 0.174 0.000 1.182 4601 D HN 0.128 nan 8.370 nan 0.000 0.436 4602 V N 2.330 122.497 119.914 0.421 0.000 2.638 4602 V HA 0.352 4.473 4.120 0.001 0.000 0.306 4602 V C -1.306 174.854 176.094 0.109 0.000 1.052 4602 V CA -0.902 61.458 62.300 0.100 0.000 0.885 4602 V CB 1.810 33.553 31.823 -0.133 0.000 0.999 4602 V HN 0.445 nan 8.190 nan 0.000 0.424 4603 Y N 4.602 124.593 120.300 -0.515 0.000 2.373 4603 Y HA 0.700 5.251 4.550 0.001 0.000 0.336 4603 Y C -1.302 174.229 175.900 -0.616 0.000 0.979 4603 Y CA -1.734 56.119 58.100 -0.411 0.000 1.080 4603 Y CB 1.747 39.827 38.460 -0.633 0.000 1.190 4603 Y HN 0.544 nan 8.280 nan 0.000 0.446 4604 F N 8.441 127.847 119.950 -0.906 0.000 2.391 4604 F HA 0.455 4.982 4.527 0.001 0.000 0.359 4604 F C -1.950 173.158 175.800 -1.153 0.000 1.122 4604 F CA -1.995 55.426 58.000 -0.965 0.000 1.120 4604 F CB 0.787 39.231 39.000 -0.925 0.000 1.142 4604 F HN 0.363 nan 8.300 nan 0.000 0.483 4605 P HA 0.036 nan 4.420 nan 0.000 0.276 4605 P C 0.065 177.286 177.300 -0.131 0.000 1.261 4605 P CA -0.327 62.497 63.100 -0.459 0.000 0.800 4605 P CB 0.968 32.592 31.700 -0.126 0.000 1.066 4606 Q N 0.595 120.402 119.800 0.013 0.000 2.297 4606 Q HA -0.145 4.196 4.340 0.001 0.000 0.208 4606 Q C 0.849 176.890 176.000 0.068 0.000 0.981 4606 Q CA 1.616 57.455 55.803 0.061 0.000 0.876 4606 Q CB -0.504 28.291 28.738 0.094 0.000 0.921 4606 Q HN 0.608 nan 8.270 nan 0.000 0.446 4607 D N -1.959 118.481 120.400 0.066 0.000 2.358 4607 D HA -0.071 4.570 4.640 0.001 0.000 0.224 4607 D C -0.013 176.340 176.300 0.089 0.000 1.123 4607 D CA -0.504 53.536 54.000 0.067 0.000 0.833 4607 D CB -0.784 40.046 40.800 0.050 0.000 0.946 4607 D HN 0.054 nan 8.370 nan 0.000 0.505 4608 Y N 2.406 122.698 120.300 -0.013 0.000 2.411 4608 Y HA 0.236 4.786 4.550 0.001 0.000 0.333 4608 Y C -1.493 174.456 175.900 0.081 0.000 1.186 4608 Y CA -1.763 56.355 58.100 0.031 0.000 1.381 4608 Y CB 1.259 39.741 38.460 0.037 0.000 1.273 4608 Y HN -0.160 nan 8.280 nan 0.000 0.546 4609 P HA 0.066 nan 4.420 nan 0.000 0.257 4609 P C 0.738 178.026 177.300 -0.020 0.000 1.281 4609 P CA 0.565 63.245 63.100 -0.700 0.000 0.826 4609 P CB 0.427 31.792 31.700 -0.558 0.000 1.237 4610 S N -0.647 115.059 115.700 0.010 0.000 2.370 4610 S HA -0.038 4.433 4.470 0.001 0.000 0.226 4610 S C 1.112 175.807 174.600 0.157 0.000 1.033 4610 S CA 0.990 59.243 58.200 0.090 0.000 1.011 4610 S CB -0.315 62.917 63.200 0.052 0.000 0.852 4610 S HN 0.237 nan 8.310 nan 0.000 0.457 4611 S N 1.640 117.369 115.700 0.048 0.000 2.537 4611 S HA 0.467 4.937 4.470 0.001 0.000 0.301 4611 S C -2.579 171.765 174.600 -0.426 0.000 1.092 4611 S CA -1.395 56.761 58.200 -0.074 0.000 1.048 4611 S CB 1.735 64.910 63.200 -0.041 0.000 1.053 4611 S HN 0.153 nan 8.310 nan 0.000 0.501 4612 P HA 0.215 nan 4.420 nan 0.000 0.271 4612 P C -2.800 174.103 177.300 -0.661 0.000 1.233 4612 P CA -1.278 60.963 63.100 -1.431 0.000 0.789 4612 P CB -0.963 30.191 31.700 -0.911 0.000 0.951 4613 P HA 0.125 nan 4.420 nan 0.000 0.269 4613 P C -0.544 176.444 177.300 -0.520 0.000 1.215 4613 P CA 0.149 62.785 63.100 -0.773 0.000 0.780 4613 P CB 0.166 31.308 31.700 -0.929 0.000 0.898 4614 L N 2.513 123.408 121.223 -0.545 0.000 2.275 4614 L HA 0.359 4.700 4.340 0.001 0.000 0.288 4614 L C -0.173 176.543 176.870 -0.257 0.000 1.046 4614 L CA -0.152 54.468 54.840 -0.367 0.000 0.805 4614 L CB 1.122 42.854 42.059 -0.544 0.000 1.193 4614 L HN 0.094 nan 8.230 nan 0.000 0.426 4615 V N 3.272 123.186 119.914 0.000 0.000 2.588 4615 V HA 0.542 4.663 4.120 0.001 0.000 0.304 4615 V C -0.485 175.739 176.094 0.217 0.000 1.042 4615 V CA -0.768 61.619 62.300 0.144 0.000 0.877 4615 V CB 2.085 33.971 31.823 0.106 0.000 0.996 4615 V HN 0.776 nan 8.190 nan 0.000 0.425 4616 N N 2.617 121.468 118.700 0.252 0.000 2.296 4616 N HA 0.562 5.303 4.740 0.001 0.000 0.294 4616 N C -1.148 174.387 175.510 0.042 0.000 1.033 4616 N CA -0.565 52.495 53.050 0.017 0.000 0.839 4616 N CB 1.850 40.077 38.487 -0.434 0.000 1.395 4616 N HN 0.671 nan 8.380 nan 0.000 0.479 4617 L N 3.017 124.207 121.223 -0.055 0.000 2.369 4617 L HA 0.365 4.705 4.340 0.001 0.000 0.279 4617 L C 0.836 177.526 176.870 -0.300 0.000 1.108 4617 L CA 0.487 55.109 54.840 -0.364 0.000 0.852 4617 L CB 0.618 42.465 42.059 -0.354 0.000 1.169 4617 L HN 0.626 nan 8.230 nan 0.000 0.452 4618 E N 2.123 122.143 120.200 -0.299 0.000 2.318 4618 E HA 0.045 4.396 4.350 0.001 0.000 0.193 4618 E C 0.158 176.644 176.600 -0.190 0.000 0.998 4618 E CA 0.481 56.762 56.400 -0.198 0.000 0.859 4618 E CB 0.033 29.673 29.700 -0.100 0.000 0.812 4618 E HN 0.700 nan 8.360 nan 0.000 0.492 4619 T N 1.920 116.356 114.554 -0.197 0.000 3.414 4619 T HA 0.136 4.486 4.350 0.001 0.000 0.304 4619 T C 0.849 175.561 174.700 0.020 0.000 1.241 4619 T CA 0.123 62.169 62.100 -0.090 0.000 1.076 4619 T CB -0.068 68.744 68.868 -0.094 0.000 1.134 4619 T HN 0.109 nan 8.240 nan 0.000 0.759 4620 T N -1.719 112.746 114.554 -0.149 0.000 3.091 4620 T HA 0.413 4.764 4.350 0.001 0.000 0.277 4620 T C 1.485 175.844 174.700 -0.568 0.000 0.996 4620 T CA 0.032 62.024 62.100 -0.179 0.000 0.897 4620 T CB 0.163 68.895 68.868 -0.226 0.000 1.109 4620 T HN 0.660 nan 8.240 nan 0.000 0.534 4621 G N 1.365 109.586 108.800 -0.965 0.000 2.314 4621 G HA2 0.177 4.138 3.960 0.001 0.000 0.292 4621 G HA3 0.177 4.138 3.960 0.001 0.000 0.292 4621 G C 0.981 175.230 174.900 -1.085 0.000 1.059 4621 G CA 0.078 43.938 45.100 -2.067 0.000 0.982 4621 G HN 1.767 nan 8.290 nan 0.000 0.505 4622 G N 0.337 108.718 108.800 -0.699 0.000 2.323 4622 G HA2 -0.062 3.899 3.960 0.001 0.000 0.292 4622 G HA3 -0.062 3.899 3.960 0.001 0.000 0.292 4622 G C 0.798 175.475 174.900 -0.372 0.000 1.040 4622 G CA 1.079 45.894 45.100 -0.475 0.000 0.942 4622 G HN 2.336 nan 8.290 nan 0.000 0.506 4623 H N -2.606 116.329 119.070 -0.226 0.000 3.415 4623 H HA -0.301 4.256 4.556 0.001 0.000 0.213 4623 H C 2.036 177.268 175.328 -0.161 0.000 1.091 4623 H CA 2.007 57.965 56.048 -0.150 0.000 1.182 4623 H CB -1.912 27.796 29.762 -0.090 0.000 1.160 4623 H HN 1.319 nan 8.280 nan 0.000 0.319 4624 S N -0.443 115.147 115.700 -0.184 0.000 2.496 4624 S HA 0.239 4.709 4.470 0.001 0.000 0.224 4624 S C 0.970 175.465 174.600 -0.174 0.000 0.996 4624 S CA 0.515 58.628 58.200 -0.144 0.000 0.927 4624 S CB 0.538 63.664 63.200 -0.124 0.000 0.774 4624 S HN 0.145 nan 8.310 nan 0.000 0.524 4625 V N 2.244 121.991 119.914 -0.278 0.000 2.459 4625 V HA 0.574 4.694 4.120 0.001 0.000 0.295 4625 V C -0.124 175.838 176.094 -0.220 0.000 1.029 4625 V CA -0.958 61.135 62.300 -0.346 0.000 0.874 4625 V CB 1.420 32.824 31.823 -0.699 0.000 0.985 4625 V HN 0.311 nan 8.190 nan 0.000 0.438 4626 R N 3.223 123.619 120.500 -0.173 0.000 2.287 4626 R HA 0.380 4.720 4.340 0.001 0.000 0.327 4626 R C 0.056 176.345 176.300 -0.019 0.000 1.109 4626 R CA -0.151 55.930 56.100 -0.032 0.000 1.013 4626 R CB -0.309 29.990 30.300 -0.002 0.000 1.126 4626 R HN 0.637 nan 8.270 nan 0.000 0.503 4627 F N 1.559 121.563 119.950 0.090 0.000 2.604 4627 F HA 0.157 4.684 4.527 0.001 0.000 0.298 4627 F C 0.875 176.831 175.800 0.260 0.000 1.131 4627 F CA 0.734 58.831 58.000 0.162 0.000 1.457 4627 F CB 0.358 39.463 39.000 0.174 0.000 1.095 4627 F HN 0.530 nan 8.300 nan 0.000 0.574 4628 N N -1.632 117.300 118.700 0.387 0.000 3.171 4628 N HA 0.060 4.800 4.740 0.001 0.000 0.239 4628 N C -2.502 173.153 175.510 0.242 0.000 1.275 4628 N CA -0.956 52.304 53.050 0.350 0.000 0.920 4628 N CB 1.622 40.218 38.487 0.181 0.000 1.554 4628 N HN -0.410 nan 8.380 nan 0.000 0.504 4629 P HA -0.037 nan 4.420 nan 0.000 0.217 4629 P C 0.152 177.492 177.300 0.068 0.000 1.148 4629 P CA 1.650 64.791 63.100 0.068 0.000 0.828 4629 P CB 0.159 31.822 31.700 -0.062 0.000 0.783 4630 N N -1.511 117.111 118.700 -0.130 0.000 2.336 4630 N HA 0.114 4.855 4.740 0.001 0.000 0.189 4630 N C -0.131 175.301 175.510 -0.129 0.000 1.113 4630 N CA 0.288 53.150 53.050 -0.313 0.000 0.858 4630 N CB -0.052 38.080 38.487 -0.591 0.000 0.970 4630 N HN 0.132 nan 8.380 nan 0.000 0.471 4631 L N 1.460 122.727 121.223 0.073 0.000 2.417 4631 L HA 0.359 4.700 4.340 0.001 0.000 0.259 4631 L C -0.842 176.205 176.870 0.295 0.000 1.023 4631 L CA -0.925 53.986 54.840 0.117 0.000 0.901 4631 L CB 0.376 42.501 42.059 0.111 0.000 1.227 4631 L HN 0.022 nan 8.230 nan 0.000 0.454 4632 Y N 1.249 121.576 120.300 0.045 0.000 2.426 4632 Y HA -0.007 4.543 4.550 0.001 0.000 0.344 4632 Y C 1.611 177.542 175.900 0.051 0.000 1.256 4632 Y CA -0.435 57.696 58.100 0.051 0.000 1.451 4632 Y CB 0.324 38.814 38.460 0.049 0.000 1.342 4632 Y HN 0.480 nan 8.280 nan 0.000 0.600 4633 N N 0.989 119.798 118.700 0.181 0.000 2.184 4633 N HA -0.217 4.524 4.740 0.001 0.000 0.190 4633 N C 0.914 176.558 175.510 0.223 0.000 1.011 4633 N CA 1.750 54.873 53.050 0.123 0.000 0.867 4633 N CB -0.190 38.333 38.487 0.059 0.000 0.993 4633 N HN 0.648 nan 8.380 nan 0.000 0.433 4634 D N -1.851 118.686 120.400 0.229 0.000 2.349 4634 D HA 0.132 4.772 4.640 0.001 0.000 0.215 4634 D C 1.215 177.608 176.300 0.155 0.000 1.016 4634 D CA 0.685 54.831 54.000 0.244 0.000 0.870 4634 D CB -0.192 40.657 40.800 0.082 0.000 0.917 4634 D HN 0.257 nan 8.370 nan 0.000 0.524 4635 G N 0.105 108.964 108.800 0.098 0.000 2.184 4635 G HA2 -0.263 3.697 3.960 0.001 0.000 0.206 4635 G HA3 -0.263 3.697 3.960 0.001 0.000 0.206 4635 G C 0.132 175.001 174.900 -0.052 0.000 0.995 4635 G CA -0.119 44.962 45.100 -0.033 0.000 0.651 4635 G HN 0.500 nan 8.290 nan 0.000 0.511 4636 K N 1.086 121.466 120.400 -0.034 0.000 2.447 4636 K HA 0.389 4.710 4.320 0.001 0.000 0.281 4636 K C 0.167 176.650 176.600 -0.194 0.000 1.031 4636 K CA -0.000 56.190 56.287 -0.161 0.000 1.019 4636 K CB 0.477 32.755 32.500 -0.372 0.000 0.918 4636 K HN 0.046 nan 8.250 nan 0.000 0.476 4637 V N 5.718 125.560 119.914 -0.121 0.000 2.333 4637 V HA 0.137 4.258 4.120 0.001 0.000 0.274 4637 V C -0.298 175.698 176.094 -0.163 0.000 1.028 4637 V CA -0.898 61.342 62.300 -0.100 0.000 0.851 4637 V CB 0.911 32.739 31.823 0.008 0.000 1.000 4637 V HN 0.834 nan 8.190 nan 0.000 0.456 4638 C N 7.473 126.623 119.300 -0.249 0.000 2.223 4638 C HA 0.728 5.188 4.460 0.001 0.000 0.324 4638 C C 0.078 174.893 174.990 -0.291 0.000 1.196 4638 C CA -0.717 58.169 59.018 -0.219 0.000 1.628 4638 C CB -1.252 26.335 27.740 -0.255 0.000 2.229 4638 C HN 0.724 nan 8.230 nan 0.000 0.486 4639 L N 2.765 123.928 121.223 -0.100 0.000 2.409 4639 L HA 0.414 4.754 4.340 0.001 0.000 0.262 4639 L C 1.265 178.189 176.870 0.091 0.000 0.992 4639 L CA -0.183 54.607 54.840 -0.084 0.000 0.817 4639 L CB 2.205 44.206 42.059 -0.098 0.000 1.350 4639 L HN 0.645 nan 8.230 nan 0.000 0.411 4640 S N 1.282 117.062 115.700 0.134 0.000 2.402 4640 S HA -0.146 4.324 4.470 0.001 0.000 0.229 4640 S C 1.623 176.303 174.600 0.134 0.000 1.021 4640 S CA 0.911 59.201 58.200 0.151 0.000 0.974 4640 S CB -0.285 62.987 63.200 0.121 0.000 0.800 4640 S HN 0.687 nan 8.310 nan 0.000 0.484 4641 I N 0.636 121.276 120.570 0.117 0.000 2.567 4641 I HA 0.005 4.175 4.170 0.001 0.000 0.257 4641 I C 1.556 177.845 176.117 0.286 0.000 1.184 4641 I CA 1.144 62.559 61.300 0.192 0.000 1.451 4641 I CB -0.006 38.085 38.000 0.152 0.000 1.089 4641 I HN 0.316 nan 8.210 nan 0.000 0.441 4642 L N 0.675 121.986 121.223 0.148 0.000 2.592 4642 L HA 0.104 4.445 4.340 0.001 0.000 0.227 4642 L C 0.255 177.160 176.870 0.059 0.000 1.127 4642 L CA 0.016 54.895 54.840 0.065 0.000 0.884 4642 L CB -0.339 41.718 42.059 -0.002 0.000 1.065 4642 L HN 0.304 nan 8.230 nan 0.000 0.457 4643 N N -0.037 118.736 118.700 0.121 0.000 2.708 4643 N HA -0.182 4.558 4.740 0.001 0.000 0.249 4643 N C 0.732 176.297 175.510 0.092 0.000 1.097 4643 N CA 1.450 54.566 53.050 0.109 0.000 0.710 4643 N CB -1.776 36.772 38.487 0.100 0.000 1.032 4643 N HN 0.471 nan 8.380 nan 0.000 0.551 4644 T N -4.618 110.002 114.554 0.110 0.000 3.228 4644 T HA 0.292 4.642 4.350 0.001 0.000 0.278 4644 T C 0.051 174.918 174.700 0.278 0.000 1.014 4644 T CA -0.478 61.693 62.100 0.119 0.000 0.904 4644 T CB 0.478 69.367 68.868 0.036 0.000 1.110 4644 T HN 0.404 nan 8.240 nan 0.000 0.541 4645 W N 2.280 123.568 121.300 -0.021 0.000 3.464 4645 W HA 0.284 4.944 4.660 0.001 0.000 0.292 4645 W C -1.220 175.279 176.519 -0.034 0.000 1.262 4645 W CA -1.109 56.216 57.345 -0.035 0.000 1.202 4645 W CB 1.183 30.575 29.460 -0.114 0.000 1.334 4645 W HN 0.439 nan 8.180 nan 0.000 0.561 4646 H N 1.971 120.831 119.070 -0.350 0.000 2.745 4646 H HA 0.658 5.214 4.556 0.001 0.000 0.373 4646 H C 0.314 175.608 175.328 -0.058 0.000 1.226 4646 H CA 0.955 56.868 56.048 -0.225 0.000 1.435 4646 H CB 1.090 30.645 29.762 -0.345 0.000 1.461 4646 H HN 0.637 nan 8.280 nan 0.000 0.616 4647 G N 0.140 108.965 108.800 0.042 0.000 2.321 4647 G HA2 0.226 4.186 3.960 0.001 0.000 0.298 4647 G HA3 0.226 4.186 3.960 0.001 0.000 0.298 4647 G C -1.199 173.735 174.900 0.056 0.000 1.385 4647 G CA -1.369 43.755 45.100 0.040 0.000 0.856 4647 G HN 0.714 nan 8.290 nan 0.000 0.584 4648 R N 0.442 120.970 120.500 0.046 0.000 2.801 4648 R HA 0.270 4.610 4.340 0.001 0.000 0.273 4648 R C -1.518 174.799 176.300 0.029 0.000 1.080 4648 R CA -0.890 55.231 56.100 0.034 0.000 1.197 4648 R CB 0.569 30.885 30.300 0.026 0.000 1.109 4648 R HN 0.240 nan 8.270 nan 0.000 0.535 4649 P HA -0.181 nan 4.420 nan 0.000 0.218 4649 P C 0.730 178.035 177.300 0.009 0.000 1.149 4649 P CA 1.140 64.251 63.100 0.018 0.000 0.817 4649 P CB 0.103 31.809 31.700 0.011 0.000 0.785 4650 E N 0.693 120.894 120.200 0.001 0.000 2.347 4650 E HA -0.162 4.189 4.350 0.001 0.000 0.196 4650 E C 1.069 177.663 176.600 -0.011 0.000 1.008 4650 E CA 1.052 57.444 56.400 -0.013 0.000 0.852 4650 E CB -0.741 28.949 29.700 -0.016 0.000 0.783 4650 E HN 0.395 nan 8.360 nan 0.000 0.505 4651 E N 0.609 120.815 120.200 0.009 0.000 2.489 4651 E HA 0.056 4.406 4.350 0.001 0.000 0.193 4651 E C 0.301 176.929 176.600 0.046 0.000 1.057 4651 E CA -0.008 56.404 56.400 0.021 0.000 0.866 4651 E CB 0.350 30.068 29.700 0.029 0.000 0.916 4651 E HN 0.025 nan 8.360 nan 0.000 0.500 4652 K N 0.509 120.939 120.400 0.051 0.000 2.102 4652 K HA 0.084 4.405 4.320 0.001 0.000 0.244 4652 K C -0.067 176.609 176.600 0.128 0.000 1.021 4652 K CA -0.635 55.712 56.287 0.101 0.000 0.913 4652 K CB 0.363 32.917 32.500 0.091 0.000 1.062 4652 K HN 0.108 nan 8.250 nan 0.000 0.485 4653 W N 3.074 124.387 121.300 0.021 0.000 2.347 4653 W HA -0.074 4.587 4.660 0.001 0.000 0.333 4653 W C -0.224 176.299 176.519 0.007 0.000 1.383 4653 W CA 0.515 57.873 57.345 0.022 0.000 1.283 4653 W CB 0.255 29.735 29.460 0.033 0.000 1.253 4653 W HN 0.360 nan 8.180 nan 0.000 0.563 4654 N N 7.588 125.864 118.700 -0.706 0.000 2.479 4654 N HA 0.186 4.926 4.740 0.001 0.000 0.261 4654 N C -2.006 173.027 175.510 -0.796 0.000 0.979 4654 N CA -1.660 51.068 53.050 -0.537 0.000 0.930 4654 N CB 1.916 40.196 38.487 -0.344 0.000 1.172 4654 N HN 0.094 nan 8.380 nan 0.000 0.499 4655 P HA -0.104 nan 4.420 nan 0.000 0.219 4655 P C 1.023 178.176 177.300 -0.245 0.000 1.146 4655 P CA 1.126 64.070 63.100 -0.261 0.000 0.808 4655 P CB 0.564 32.242 31.700 -0.037 0.000 0.779 4656 Q N -1.395 118.270 119.800 -0.224 0.000 2.089 4656 Q HA -0.006 4.334 4.340 0.001 0.000 0.195 4656 Q C 1.989 177.880 176.000 -0.182 0.000 0.963 4656 Q CA 2.072 57.779 55.803 -0.160 0.000 0.834 4656 Q CB -1.093 27.578 28.738 -0.113 0.000 0.906 4656 Q HN 0.356 nan 8.270 nan 0.000 0.452 4657 T N -3.038 111.374 114.554 -0.237 0.000 2.990 4657 T HA 0.232 4.582 4.350 0.001 0.000 0.250 4657 T C 1.068 175.607 174.700 -0.269 0.000 1.041 4657 T CA -0.195 61.782 62.100 -0.205 0.000 1.010 4657 T CB 0.261 69.034 68.868 -0.160 0.000 1.003 4657 T HN -0.120 nan 8.240 nan 0.000 0.499 4658 S N 2.504 117.908 115.700 -0.494 0.000 2.593 4658 S HA 0.577 5.047 4.470 0.001 0.000 0.269 4658 S C 0.279 174.676 174.600 -0.338 0.000 1.334 4658 S CA -0.458 57.372 58.200 -0.617 0.000 1.015 4658 S CB 0.814 63.162 63.200 -1.421 0.000 0.912 4658 S HN 0.857 nan 8.310 nan 0.000 0.541 4659 S N 0.303 115.985 115.700 -0.030 0.000 2.596 4659 S HA 0.519 4.989 4.470 0.001 0.000 0.270 4659 S C 0.026 174.910 174.600 0.474 0.000 1.155 4659 S CA -0.752 57.616 58.200 0.280 0.000 0.827 4659 S CB 0.433 63.722 63.200 0.147 0.000 1.130 4659 S HN 0.442 nan 8.310 nan 0.000 0.467 4660 F N 1.037 121.225 119.950 0.397 0.000 2.259 4660 F HA 0.127 4.655 4.527 0.001 0.000 0.298 4660 F C 1.803 177.707 175.800 0.173 0.000 1.088 4660 F CA 1.094 59.287 58.000 0.321 0.000 1.358 4660 F CB -0.403 38.832 39.000 0.391 0.000 1.040 4660 F HN 0.627 nan 8.300 nan 0.000 0.505 4661 L N 0.711 121.999 121.223 0.108 0.000 2.013 4661 L HA -0.289 4.051 4.340 0.001 0.000 0.212 4661 L C 2.303 179.104 176.870 -0.115 0.000 1.073 4661 L CA 2.031 56.849 54.840 -0.038 0.000 0.753 4661 L CB -1.034 41.033 42.059 0.014 0.000 0.890 4661 L HN 0.252 nan 8.230 nan 0.000 0.432 4662 Q N -1.366 118.407 119.800 -0.046 0.000 2.135 4662 Q HA -0.190 4.151 4.340 0.001 0.000 0.204 4662 Q C 2.165 178.104 176.000 -0.102 0.000 0.981 4662 Q CA 1.882 57.651 55.803 -0.056 0.000 0.856 4662 Q CB -0.242 28.488 28.738 -0.014 0.000 0.902 4662 Q HN 0.507 nan 8.270 nan 0.000 0.425 4663 V N 1.134 120.968 119.914 -0.134 0.000 2.295 4663 V HA -0.273 3.847 4.120 0.001 0.000 0.246 4663 V C 2.220 178.082 176.094 -0.388 0.000 1.049 4663 V CA 1.564 63.728 62.300 -0.227 0.000 1.024 4663 V CB -0.582 31.081 31.823 -0.267 0.000 0.648 4663 V HN 0.356 nan 8.190 nan 0.000 0.447 4664 L N -0.268 120.621 121.223 -0.556 0.000 2.012 4664 L HA -0.186 4.154 4.340 0.001 0.000 0.210 4664 L C 2.486 179.174 176.870 -0.304 0.000 1.073 4664 L CA 1.375 55.929 54.840 -0.477 0.000 0.748 4664 L CB -0.777 41.024 42.059 -0.430 0.000 0.891 4664 L HN 0.217 nan 8.230 nan 0.000 0.431 4665 V N -1.252 118.528 119.914 -0.224 0.000 2.407 4665 V HA -0.250 3.870 4.120 0.001 0.000 0.248 4665 V C 2.574 178.578 176.094 -0.151 0.000 1.055 4665 V CA 1.847 64.054 62.300 -0.156 0.000 1.049 4665 V CB -0.349 31.407 31.823 -0.112 0.000 0.662 4665 V HN 0.349 nan 8.190 nan 0.000 0.455 4666 S N -0.199 115.406 115.700 -0.158 0.000 2.400 4666 S HA -0.158 4.312 4.470 0.001 0.000 0.232 4666 S C 1.972 176.460 174.600 -0.188 0.000 1.025 4666 S CA 1.427 59.538 58.200 -0.147 0.000 0.993 4666 S CB -0.159 62.967 63.200 -0.124 0.000 0.808 4666 S HN 0.417 nan 8.310 nan 0.000 0.478 4667 V N 1.592 121.359 119.914 -0.246 0.000 2.307 4667 V HA -0.209 3.912 4.120 0.001 0.000 0.245 4667 V C 2.400 178.351 176.094 -0.238 0.000 1.045 4667 V CA 1.597 63.728 62.300 -0.282 0.000 1.024 4667 V CB -0.732 30.845 31.823 -0.410 0.000 0.651 4667 V HN 0.498 nan 8.190 nan 0.000 0.449 4668 Q N 0.164 119.843 119.800 -0.201 0.000 2.002 4668 Q HA -0.189 4.151 4.340 0.001 0.000 0.204 4668 Q C 2.488 178.420 176.000 -0.114 0.000 0.988 4668 Q CA 2.154 57.870 55.803 -0.144 0.000 0.843 4668 Q CB -0.385 28.288 28.738 -0.108 0.000 0.908 4668 Q HN 0.592 nan 8.270 nan 0.000 0.420 4669 S N 0.591 116.229 115.700 -0.104 0.000 2.382 4669 S HA -0.059 4.411 4.470 0.001 0.000 0.228 4669 S C 1.840 176.394 174.600 -0.076 0.000 1.027 4669 S CA 1.045 59.201 58.200 -0.074 0.000 0.991 4669 S CB 0.009 63.168 63.200 -0.069 0.000 0.823 4669 S HN 0.253 nan 8.310 nan 0.000 0.469 4670 L N -0.740 120.414 121.223 -0.115 0.000 2.642 4670 L HA 0.375 4.716 4.340 0.001 0.000 0.233 4670 L C 1.623 178.399 176.870 -0.157 0.000 1.077 4670 L CA 0.286 55.053 54.840 -0.121 0.000 0.879 4670 L CB 0.003 41.979 42.059 -0.139 0.000 1.151 4670 L HN 0.225 nan 8.230 nan 0.000 0.495 4671 I N -0.895 119.556 120.570 -0.197 0.000 3.194 4671 I HA -0.006 4.165 4.170 0.001 0.000 0.271 4671 I C 0.373 176.323 176.117 -0.279 0.000 1.150 4671 I CA 0.171 61.329 61.300 -0.237 0.000 1.440 4671 I CB 0.532 38.365 38.000 -0.277 0.000 1.276 4671 I HN 0.014 nan 8.210 nan 0.000 0.457 4672 L N 3.712 124.729 121.223 -0.344 0.000 2.480 4672 L HA 0.210 4.551 4.340 0.001 0.000 0.243 4672 L C 0.035 176.858 176.870 -0.077 0.000 1.315 4672 L CA -0.008 54.538 54.840 -0.491 0.000 1.231 4672 L CB -0.724 41.044 42.059 -0.486 0.000 1.444 4672 L HN -0.017 nan 8.230 nan 0.000 0.409 4673 V N -1.445 118.522 119.914 0.087 0.000 3.096 4673 V HA 0.960 5.080 4.120 0.001 0.000 0.319 4673 V C 0.525 176.770 176.094 0.251 0.000 1.103 4673 V CA -1.215 61.175 62.300 0.149 0.000 1.016 4673 V CB 1.405 33.282 31.823 0.090 0.000 1.090 4673 V HN 0.374 nan 8.190 nan 0.000 0.449 4674 A N 0.485 123.417 122.820 0.187 0.000 2.407 4674 A HA 0.523 4.844 4.320 0.001 0.000 0.248 4674 A C 0.562 178.262 177.584 0.194 0.000 1.082 4674 A CA 0.266 52.409 52.037 0.177 0.000 0.785 4674 A CB -0.536 18.550 19.000 0.144 0.000 1.020 4674 A HN 1.353 nan 8.150 nan 0.000 0.489 4675 E N 0.084 120.399 120.200 0.190 0.000 2.271 4675 E HA -0.164 4.187 4.350 0.001 0.000 0.223 4675 E C -1.761 174.982 176.600 0.237 0.000 1.223 4675 E CA 0.518 57.067 56.400 0.249 0.000 0.704 4675 E CB -1.282 28.655 29.700 0.394 0.000 1.194 4675 E HN 0.671 nan 8.360 nan 0.000 0.375 4676 P HA -0.229 nan 4.420 nan 0.000 0.221 4676 P C 1.175 178.384 177.300 -0.151 0.000 1.145 4676 P CA 1.209 64.401 63.100 0.155 0.000 0.795 4676 P CB -0.087 31.844 31.700 0.385 0.000 0.775 4677 Y N 1.052 121.007 120.300 -0.575 0.000 2.151 4677 Y HA -0.221 4.330 4.550 0.001 0.000 0.284 4677 Y C 1.767 177.324 175.900 -0.572 0.000 1.166 4677 Y CA 1.699 59.165 58.100 -1.057 0.000 1.163 4677 Y CB -1.206 36.681 38.460 -0.955 0.000 0.974 4677 Y HN -0.233 nan 8.280 nan 0.000 0.511 4678 F N 0.323 120.192 119.950 -0.135 0.000 2.802 4678 F HA -0.019 4.508 4.527 0.001 0.000 0.300 4678 F C 1.699 177.439 175.800 -0.100 0.000 1.168 4678 F CA 0.524 58.464 58.000 -0.100 0.000 1.433 4678 F CB -0.731 38.309 39.000 0.066 0.000 1.115 4678 F HN 0.094 nan 8.300 nan 0.000 0.582 4679 N N 0.396 119.089 118.700 -0.012 0.000 2.381 4679 N HA -0.131 4.609 4.740 0.001 0.000 0.182 4679 N C 0.642 176.161 175.510 0.015 0.000 1.025 4679 N CA 0.476 53.526 53.050 -0.000 0.000 0.888 4679 N CB -0.270 38.176 38.487 -0.069 0.000 0.965 4679 N HN 0.179 nan 8.380 nan 0.000 0.438 4680 E N 1.515 121.588 120.200 -0.212 0.000 2.351 4680 E HA 0.122 4.472 4.350 0.001 0.000 0.266 4680 E C -2.488 174.008 176.600 -0.172 0.000 1.031 4680 E CA -2.001 54.202 56.400 -0.329 0.000 0.911 4680 E CB 0.531 29.578 29.700 -1.089 0.000 0.986 4680 E HN 0.068 nan 8.360 nan 0.000 0.446 4681 P HA 0.115 nan 4.420 nan 0.000 0.264 4681 P C 0.514 177.846 177.300 0.053 0.000 1.193 4681 P CA 0.973 64.114 63.100 0.069 0.000 0.763 4681 P CB 0.925 32.623 31.700 -0.004 0.000 0.810 4682 G N 2.162 111.034 108.800 0.119 0.000 2.284 4682 G HA2 -0.361 3.599 3.960 0.001 0.000 0.230 4682 G HA3 -0.361 3.599 3.960 0.001 0.000 0.230 4682 G C 0.878 175.946 174.900 0.279 0.000 1.021 4682 G CA -0.179 45.021 45.100 0.166 0.000 0.619 4682 G HN 0.398 nan 8.290 nan 0.000 0.510 4683 Y N 1.158 121.470 120.300 0.021 0.000 2.421 4683 Y HA 0.159 4.709 4.550 0.001 0.000 0.292 4683 Y C 2.504 178.548 175.900 0.241 0.000 1.136 4683 Y CA 1.393 59.518 58.100 0.042 0.000 1.255 4683 Y CB -0.406 37.909 38.460 -0.242 0.000 0.991 4683 Y HN 0.507 nan 8.280 nan 0.000 0.552 4684 E N 0.214 120.614 120.200 0.333 0.000 2.219 4684 E HA -0.203 4.147 4.350 0.001 0.000 0.198 4684 E C 2.388 179.033 176.600 0.074 0.000 0.998 4684 E CA 1.199 57.703 56.400 0.172 0.000 0.818 4684 E CB 0.096 29.854 29.700 0.096 0.000 0.741 4684 E HN 0.095 nan 8.360 nan 0.000 0.477 4685 R N -0.709 119.855 120.500 0.106 0.000 2.127 4685 R HA -0.041 4.299 4.340 0.001 0.000 0.238 4685 R C 2.612 178.953 176.300 0.069 0.000 1.134 4685 R CA 1.221 57.359 56.100 0.063 0.000 0.975 4685 R CB -1.257 29.078 30.300 0.059 0.000 0.865 4685 R HN 0.317 nan 8.270 nan 0.000 0.447 4686 S N -0.096 115.695 115.700 0.152 0.000 2.447 4686 S HA -0.012 4.459 4.470 0.001 0.000 0.233 4686 S C 1.162 175.872 174.600 0.183 0.000 1.006 4686 S CA 0.173 58.495 58.200 0.204 0.000 0.957 4686 S CB -0.277 63.130 63.200 0.345 0.000 0.773 4686 S HN 0.367 nan 8.310 nan 0.000 0.507 4687 R N 1.034 121.525 120.500 -0.015 0.000 2.502 4687 R HA 0.222 4.563 4.340 0.001 0.000 0.292 4687 R C 1.171 177.395 176.300 -0.127 0.000 0.998 4687 R CA 1.001 56.890 56.100 -0.353 0.000 1.056 4687 R CB -0.222 29.603 30.300 -0.791 0.000 0.939 4687 R HN 0.405 nan 8.270 nan 0.000 0.411 4688 G N 2.475 111.241 108.800 -0.057 0.000 2.175 4688 G HA2 -0.284 3.677 3.960 0.001 0.000 0.244 4688 G HA3 -0.284 3.677 3.960 0.001 0.000 0.244 4688 G C 0.081 174.988 174.900 0.012 0.000 0.982 4688 G CA 0.377 45.464 45.100 -0.021 0.000 0.641 4688 G HN 0.773 nan 8.290 nan 0.000 0.527 4689 T N -2.083 112.494 114.554 0.037 0.000 2.902 4689 T HA 0.689 5.039 4.350 0.001 0.000 0.283 4689 T C -0.999 173.726 174.700 0.041 0.000 1.009 4689 T CA -1.196 60.926 62.100 0.037 0.000 1.051 4689 T CB 2.786 71.677 68.868 0.038 0.000 0.999 4689 T HN -0.111 nan 8.240 nan 0.000 0.474 4690 P HA -0.116 nan 4.420 nan 0.000 0.216 4690 P C 1.849 179.148 177.300 -0.002 0.000 1.150 4690 P CA 0.930 64.037 63.100 0.012 0.000 0.837 4690 P CB 0.020 31.726 31.700 0.009 0.000 0.786 4691 S N -0.938 114.763 115.700 0.002 0.000 2.356 4691 S HA -0.123 4.348 4.470 0.001 0.000 0.223 4691 S C 2.168 176.756 174.600 -0.020 0.000 1.032 4691 S CA 1.808 60.000 58.200 -0.014 0.000 1.005 4691 S CB -1.424 61.773 63.200 -0.005 0.000 0.867 4691 S HN 0.204 nan 8.310 nan 0.000 0.449 4692 G N 0.353 109.187 108.800 0.057 0.000 2.459 4692 G HA2 -0.192 3.768 3.960 0.001 0.000 0.217 4692 G HA3 -0.192 3.768 3.960 0.001 0.000 0.217 4692 G C 1.537 176.498 174.900 0.100 0.000 1.183 4692 G CA 1.573 46.777 45.100 0.174 0.000 0.776 4692 G HN 0.549 nan 8.290 nan 0.000 0.552 4693 T N 0.297 114.907 114.554 0.093 0.000 2.665 4693 T HA -0.201 4.149 4.350 0.001 0.000 0.268 4693 T C 2.296 176.928 174.700 -0.112 0.000 1.035 4693 T CA 1.760 63.881 62.100 0.035 0.000 1.151 4693 T CB -0.249 68.634 68.868 0.025 0.000 0.862 4693 T HN 0.464 nan 8.240 nan 0.000 0.438 4694 Q N 0.400 120.117 119.800 -0.138 0.000 2.084 4694 Q HA -0.106 4.234 4.340 0.001 0.000 0.202 4694 Q C 2.414 178.255 176.000 -0.266 0.000 0.978 4694 Q CA 1.527 57.213 55.803 -0.195 0.000 0.844 4694 Q CB -0.102 28.557 28.738 -0.132 0.000 0.898 4694 Q HN 0.424 nan 8.270 nan 0.000 0.426 4695 S N -0.019 115.464 115.700 -0.361 0.000 2.368 4695 S HA -0.123 4.348 4.470 0.001 0.000 0.224 4695 S C 1.933 175.994 174.600 -0.897 0.000 1.029 4695 S CA 1.032 58.866 58.200 -0.611 0.000 0.988 4695 S CB -0.284 62.457 63.200 -0.765 0.000 0.838 4695 S HN 0.404 nan 8.310 nan 0.000 0.462 4696 S N 1.291 116.429 115.700 -0.936 0.000 2.370 4696 S HA -0.095 4.375 4.470 0.001 0.000 0.226 4696 S C 2.011 176.459 174.600 -0.253 0.000 1.033 4696 S CA 1.022 58.845 58.200 -0.629 0.000 1.011 4696 S CB -0.169 62.835 63.200 -0.327 0.000 0.852 4696 S HN 0.399 nan 8.310 nan 0.000 0.457 4697 R N 0.585 120.941 120.500 -0.239 0.000 2.073 4697 R HA -0.059 4.281 4.340 0.001 0.000 0.234 4697 R C 2.406 178.620 176.300 -0.144 0.000 1.134 4697 R CA 1.731 57.708 56.100 -0.204 0.000 0.952 4697 R CB -0.339 29.761 30.300 -0.333 0.000 0.850 4697 R HN 0.616 nan 8.270 nan 0.000 0.433 4698 E N -0.400 119.724 120.200 -0.126 0.000 2.110 4698 E HA -0.239 4.111 4.350 0.001 0.000 0.193 4698 E C 1.792 178.388 176.600 -0.006 0.000 0.988 4698 E CA 1.111 57.514 56.400 0.004 0.000 0.804 4698 E CB -0.266 29.434 29.700 0.001 0.000 0.745 4698 E HN 0.382 nan 8.360 nan 0.000 0.458 4699 Y N 2.501 122.701 120.300 -0.167 0.000 2.114 4699 Y HA -0.238 4.312 4.550 0.001 0.000 0.284 4699 Y C 1.950 177.736 175.900 -0.189 0.000 1.143 4699 Y CA 1.952 59.978 58.100 -0.124 0.000 1.135 4699 Y CB -0.093 38.336 38.460 -0.052 0.000 0.980 4699 Y HN -0.069 nan 8.280 nan 0.000 0.499 4700 D N -0.541 119.833 120.400 -0.043 0.000 2.133 4700 D HA -0.194 4.447 4.640 0.001 0.000 0.195 4700 D C 2.338 178.420 176.300 -0.363 0.000 0.997 4700 D CA 1.589 55.469 54.000 -0.199 0.000 0.840 4700 D CB -0.946 39.750 40.800 -0.173 0.000 0.947 4700 D HN 0.543 nan 8.370 nan 0.000 0.452 4701 G N 0.338 108.948 108.800 -0.317 0.000 2.442 4701 G HA2 -0.337 3.624 3.960 0.001 0.000 0.219 4701 G HA3 -0.337 3.624 3.960 0.001 0.000 0.219 4701 G C 1.649 176.112 174.900 -0.727 0.000 1.141 4701 G CA 1.088 45.968 45.100 -0.368 0.000 0.763 4701 G HN 0.276 nan 8.290 nan 0.000 0.554 4702 N N 0.282 118.387 118.700 -0.991 0.000 2.171 4702 N HA -0.073 4.667 4.740 0.001 0.000 0.184 4702 N C 2.084 177.306 175.510 -0.480 0.000 1.021 4702 N CA 0.771 53.309 53.050 -0.853 0.000 0.854 4702 N CB -0.150 37.947 38.487 -0.650 0.000 0.994 4702 N HN 0.160 nan 8.380 nan 0.000 0.426 4703 I N 1.088 121.371 120.570 -0.479 0.000 2.179 4703 I HA -0.166 4.004 4.170 0.001 0.000 0.242 4703 I C 2.192 178.184 176.117 -0.207 0.000 1.088 4703 I CA 1.025 62.130 61.300 -0.326 0.000 1.357 4703 I CB -1.232 36.545 38.000 -0.372 0.000 1.051 4703 I HN 0.230 nan 8.210 nan 0.000 0.409 4704 R N 0.931 121.189 120.500 -0.404 0.000 2.115 4704 R HA -0.285 4.055 4.340 0.001 0.000 0.239 4704 R C 2.273 178.589 176.300 0.027 0.000 1.133 4704 R CA 2.314 58.141 56.100 -0.454 0.000 0.935 4704 R CB -0.643 29.148 30.300 -0.848 0.000 0.853 4704 R HN 0.552 nan 8.270 nan 0.000 0.433 4705 Q N 0.286 120.085 119.800 -0.003 0.000 2.170 4705 Q HA -0.083 4.258 4.340 0.001 0.000 0.203 4705 Q C 1.849 177.945 176.000 0.160 0.000 0.976 4705 Q CA 1.865 57.769 55.803 0.169 0.000 0.858 4705 Q CB -0.325 28.511 28.738 0.164 0.000 0.907 4705 Q HN 0.336 nan 8.270 nan 0.000 0.433 4706 A N 0.470 123.352 122.820 0.104 0.000 1.929 4706 A HA -0.083 4.237 4.320 0.001 0.000 0.216 4706 A C 2.262 180.124 177.584 0.464 0.000 1.176 4706 A CA 1.508 53.656 52.037 0.184 0.000 0.628 4706 A CB -0.973 17.944 19.000 -0.138 0.000 0.816 4706 A HN 0.461 nan 8.150 nan 0.000 0.444 4707 T N -0.050 114.840 114.554 0.560 0.000 2.652 4707 T HA -0.149 4.201 4.350 0.001 0.000 0.267 4707 T C 1.901 176.783 174.700 0.303 0.000 1.039 4707 T CA 1.786 64.233 62.100 0.579 0.000 1.153 4707 T CB -0.508 68.745 68.868 0.641 0.000 0.863 4707 T HN 0.146 nan 8.240 nan 0.000 0.428 4708 V N 1.695 121.768 119.914 0.265 0.000 2.287 4708 V HA -0.190 3.931 4.120 0.001 0.000 0.248 4708 V C 2.489 178.506 176.094 -0.129 0.000 1.053 4708 V CA 1.896 64.258 62.300 0.104 0.000 1.027 4708 V CB -0.574 31.355 31.823 0.178 0.000 0.646 4708 V HN 0.359 nan 8.190 nan 0.000 0.447 4709 K N -0.442 119.754 120.400 -0.339 0.000 1.985 4709 K HA -0.179 4.141 4.320 0.001 0.000 0.210 4709 K C 1.778 177.985 176.600 -0.656 0.000 1.047 4709 K CA 2.152 57.953 56.287 -0.810 0.000 0.932 4709 K CB -0.534 31.108 32.500 -1.430 0.000 0.716 4709 K HN 0.525 nan 8.250 nan 0.000 0.439 4710 W N 0.330 121.589 121.300 -0.069 0.000 2.588 4710 W HA 0.403 5.063 4.660 0.001 0.000 0.277 4710 W C 0.972 177.452 176.519 -0.065 0.000 1.221 4710 W CA -0.063 57.272 57.345 -0.017 0.000 1.355 4710 W CB -0.141 29.392 29.460 0.123 0.000 1.083 4710 W HN 0.104 nan 8.180 nan 0.000 0.581 4714 E N 0.445 120.499 120.200 -0.243 0.000 2.358 4714 E HA -0.024 4.326 4.350 0.001 0.000 0.195 4714 E C 1.535 178.109 176.600 -0.044 0.000 1.010 4714 E CA 0.545 56.869 56.400 -0.127 0.000 0.856 4714 E CB 0.101 29.763 29.700 -0.064 0.000 0.795 4714 E HN 0.543 nan 8.360 nan 0.000 0.504 4715 Q N 0.200 119.962 119.800 -0.063 0.000 2.123 4715 Q HA -0.011 4.330 4.340 0.001 0.000 0.199 4715 Q C 2.383 178.379 176.000 -0.007 0.000 0.966 4715 Q CA 0.694 56.497 55.803 0.001 0.000 0.845 4715 Q CB -0.064 28.714 28.738 0.067 0.000 0.907 4715 Q HN 0.369 nan 8.270 nan 0.000 0.439 4716 I N 0.155 120.651 120.570 -0.123 0.000 2.202 4716 I HA -0.253 3.917 4.170 0.001 0.000 0.242 4716 I C 2.510 178.584 176.117 -0.071 0.000 1.091 4716 I CA 0.965 62.206 61.300 -0.099 0.000 1.368 4716 I CB -0.179 37.691 38.000 -0.217 0.000 1.058 4716 I HN 0.102 nan 8.210 nan 0.000 0.410 4717 R N 0.341 120.787 120.500 -0.091 0.000 2.091 4717 R HA -0.086 4.255 4.340 0.001 0.000 0.238 4717 R C 0.778 177.061 176.300 -0.027 0.000 1.136 4717 R CA 1.068 57.130 56.100 -0.064 0.000 0.959 4717 R CB -0.092 30.162 30.300 -0.077 0.000 0.856 4717 R HN 0.252 nan 8.270 nan 0.000 0.437 4718 N N 0.048 118.743 118.700 -0.008 0.000 2.711 4718 N HA 0.179 4.920 4.740 0.001 0.000 0.263 4718 N C -2.752 172.781 175.510 0.038 0.000 1.667 4718 N CA -1.107 51.955 53.050 0.019 0.000 0.785 4718 N CB 1.464 39.969 38.487 0.031 0.000 1.231 4718 N HN 0.021 nan 8.380 nan 0.000 0.503 4719 P HA 0.056 nan 4.420 nan 0.000 0.274 4719 P C 0.161 177.500 177.300 0.065 0.000 1.231 4719 P CA -0.125 63.018 63.100 0.071 0.000 0.790 4719 P CB 1.000 32.751 31.700 0.085 0.000 0.951 4720 S N 2.611 118.360 115.700 0.082 0.000 2.552 4720 S HA 0.062 4.532 4.470 0.001 0.000 0.289 4720 S C -1.371 173.218 174.600 -0.019 0.000 1.304 4720 S CA -0.798 57.426 58.200 0.040 0.000 1.063 4720 S CB -0.379 62.876 63.200 0.092 0.000 0.848 4720 S HN 0.253 nan 8.310 nan 0.000 0.499 4721 P HA -0.002 nan 4.420 nan 0.000 0.219 4721 P C 1.187 178.327 177.300 -0.266 0.000 1.146 4721 P CA 0.762 63.835 63.100 -0.044 0.000 0.808 4721 P CB -0.073 31.671 31.700 0.073 0.000 0.779 4722 C N -2.519 116.355 119.300 -0.710 0.000 2.422 4722 C HA -0.030 4.431 4.460 0.001 0.000 0.279 4722 C C 1.660 176.178 174.990 -0.787 0.000 1.305 4722 C CA 0.833 59.145 59.018 -1.177 0.000 1.757 4722 C CB -1.786 25.093 27.740 -1.435 0.000 1.962 4722 C HN 0.156 nan 8.230 nan 0.000 0.499 4723 F N -0.047 119.826 119.950 -0.128 0.000 2.781 4723 F HA 0.234 4.762 4.527 0.001 0.000 0.322 4723 F C 1.707 177.481 175.800 -0.042 0.000 1.108 4723 F CA -0.479 57.471 58.000 -0.084 0.000 1.179 4723 F CB -0.531 38.415 39.000 -0.090 0.000 1.072 4723 F HN 0.021 nan 8.300 nan 0.000 0.545 4724 K N 1.229 121.701 120.400 0.121 0.000 2.034 4724 K HA -0.269 4.051 4.320 0.001 0.000 0.214 4724 K C 2.058 178.748 176.600 0.151 0.000 1.051 4724 K CA 2.232 58.593 56.287 0.124 0.000 0.931 4724 K CB -0.083 32.477 32.500 0.100 0.000 0.715 4724 K HN 0.320 nan 8.250 nan 0.000 0.446 4725 E N -0.284 119.991 120.200 0.125 0.000 2.077 4725 E HA -0.160 4.191 4.350 0.001 0.000 0.193 4725 E C 1.926 178.562 176.600 0.060 0.000 0.989 4725 E CA 1.310 57.772 56.400 0.102 0.000 0.800 4725 E CB 0.146 29.885 29.700 0.065 0.000 0.746 4725 E HN 0.180 nan 8.360 nan 0.000 0.452 4726 V N 1.272 121.195 119.914 0.015 0.000 2.295 4726 V HA -0.277 3.843 4.120 0.001 0.000 0.246 4726 V C 2.314 178.335 176.094 -0.121 0.000 1.049 4726 V CA 1.621 63.814 62.300 -0.179 0.000 1.024 4726 V CB -0.352 31.210 31.823 -0.435 0.000 0.648 4726 V HN 0.310 nan 8.190 nan 0.000 0.447 4727 I N -0.670 119.907 120.570 0.011 0.000 2.252 4727 I HA -0.273 3.898 4.170 0.001 0.000 0.245 4727 I C 2.462 178.782 176.117 0.337 0.000 1.102 4727 I CA 1.992 63.384 61.300 0.154 0.000 1.385 4727 I CB -0.600 37.535 38.000 0.226 0.000 1.064 4727 I HN 0.444 nan 8.210 nan 0.000 0.414 4728 H N 1.698 120.864 119.070 0.159 0.000 2.290 4728 H HA -0.190 4.366 4.556 0.001 0.000 0.298 4728 H C 2.250 177.684 175.328 0.176 0.000 1.087 4728 H CA 1.643 57.790 56.048 0.164 0.000 1.291 4728 H CB 0.213 30.027 29.762 0.086 0.000 1.369 4728 H HN 0.159 nan 8.280 nan 0.000 0.492 4729 K N -0.834 119.659 120.400 0.154 0.000 2.097 4729 K HA -0.191 4.130 4.320 0.001 0.000 0.205 4729 K C 2.260 178.950 176.600 0.150 0.000 1.050 4729 K CA 1.372 57.693 56.287 0.056 0.000 0.938 4729 K CB -0.238 32.229 32.500 -0.056 0.000 0.718 4729 K HN 0.434 nan 8.250 nan 0.000 0.442 4730 H N 0.248 119.316 119.070 -0.004 0.000 2.293 4730 H HA -0.123 4.433 4.556 0.001 0.000 0.300 4730 H C 1.702 176.975 175.328 -0.092 0.000 1.082 4730 H CA 1.936 57.950 56.048 -0.057 0.000 1.308 4730 H CB -0.188 29.379 29.762 -0.325 0.000 1.375 4730 H HN 0.049 nan 8.280 nan 0.000 0.495 4731 F N -0.837 119.176 119.950 0.105 0.000 2.234 4731 F HA -0.093 4.435 4.527 0.001 0.000 0.299 4731 F C 2.329 178.155 175.800 0.044 0.000 1.087 4731 F CA 1.203 59.211 58.000 0.013 0.000 1.340 4731 F CB -0.988 38.060 39.000 0.080 0.000 1.031 4731 F HN 0.252 nan 8.300 nan 0.000 0.500 4732 Y N 0.577 120.994 120.300 0.196 0.000 2.114 4732 Y HA -0.194 4.356 4.550 0.001 0.000 0.284 4732 Y C 2.122 178.062 175.900 0.068 0.000 1.143 4732 Y CA 1.629 59.814 58.100 0.142 0.000 1.135 4732 Y CB -0.569 37.991 38.460 0.166 0.000 0.980 4732 Y HN -0.035 nan 8.280 nan 0.000 0.499 4733 L N 0.078 121.371 121.223 0.116 0.000 2.083 4733 L HA -0.211 4.129 4.340 0.001 0.000 0.209 4733 L C 1.834 178.656 176.870 -0.081 0.000 1.083 4733 L CA 1.711 56.581 54.840 0.049 0.000 0.752 4733 L CB -0.371 41.841 42.059 0.254 0.000 0.899 4733 L HN 0.139 nan 8.230 nan 0.000 0.433 4734 K N -0.433 119.885 120.400 -0.136 0.000 2.372 4734 K HA 0.051 4.371 4.320 0.001 0.000 0.200 4734 K C 1.828 178.341 176.600 -0.145 0.000 1.022 4734 K CA -0.231 55.938 56.287 -0.198 0.000 1.125 4734 K CB 0.300 32.583 32.500 -0.362 0.000 0.855 4734 K HN 0.277 nan 8.250 nan 0.000 0.524 4735 R N 0.218 120.642 120.500 -0.128 0.000 2.096 4735 R HA -0.128 4.212 4.340 0.001 0.000 0.240 4735 R C 1.614 177.858 176.300 -0.094 0.000 1.139 4735 R CA 1.530 57.580 56.100 -0.083 0.000 0.952 4735 R CB -1.128 29.108 30.300 -0.107 0.000 0.854 4735 R HN -0.082 nan 8.270 nan 0.000 0.436 4736 V N 2.069 121.913 119.914 -0.117 0.000 2.261 4736 V HA -0.265 3.855 4.120 0.001 0.000 0.246 4736 V C 2.663 178.701 176.094 -0.094 0.000 1.047 4736 V CA 2.288 64.531 62.300 -0.096 0.000 1.015 4736 V CB -0.780 30.988 31.823 -0.092 0.000 0.642 4736 V HN 0.512 nan 8.190 nan 0.000 0.446 4737 E N -0.113 120.023 120.200 -0.106 0.000 2.097 4737 E HA -0.215 4.136 4.350 0.001 0.000 0.196 4737 E C 1.105 177.628 176.600 -0.129 0.000 1.000 4737 E CA 1.105 57.437 56.400 -0.115 0.000 0.804 4737 E CB -0.076 29.544 29.700 -0.133 0.000 0.740 4737 E HN 0.574 nan 8.360 nan 0.000 0.454 4741 Q N 0.393 120.067 119.800 -0.211 0.000 2.061 4741 Q HA -0.222 4.119 4.340 0.001 0.000 0.204 4741 Q C 1.963 177.675 176.000 -0.480 0.000 0.984 4741 Q CA 2.573 58.144 55.803 -0.387 0.000 0.846 4741 Q CB -0.358 28.071 28.738 -0.515 0.000 0.902 4741 Q HN 0.737 nan 8.270 nan 0.000 0.421 4742 C N 1.372 120.462 119.300 -0.350 0.000 2.413 4742 C HA -0.106 4.355 4.460 0.001 0.000 0.276 4742 C C 2.505 177.488 174.990 -0.011 0.000 1.248 4742 C CA 0.823 59.743 59.018 -0.164 0.000 1.742 4742 C CB -0.901 26.788 27.740 -0.084 0.000 2.017 4742 C HN 0.586 nan 8.230 nan 0.000 0.481 4743 E N 0.564 120.743 120.200 -0.034 0.000 2.072 4743 E HA -0.189 4.162 4.350 0.001 0.000 0.191 4743 E C 2.054 178.684 176.600 0.051 0.000 0.985 4743 E CA 1.005 57.412 56.400 0.011 0.000 0.801 4743 E CB -0.591 29.103 29.700 -0.010 0.000 0.750 4743 E HN 0.769 nan 8.360 nan 0.000 0.452 4744 E N -0.173 120.048 120.200 0.034 0.000 2.051 4744 E HA -0.185 4.166 4.350 0.001 0.000 0.192 4744 E C 1.792 178.537 176.600 0.240 0.000 0.991 4744 E CA 0.939 57.396 56.400 0.094 0.000 0.799 4744 E CB -0.100 29.628 29.700 0.046 0.000 0.748 4744 E HN 0.192 nan 8.360 nan 0.000 0.449 4745 W N 1.001 122.325 121.300 0.040 0.000 2.338 4745 W HA -0.128 4.532 4.660 0.001 0.000 0.304 4745 W C 2.237 178.785 176.519 0.049 0.000 1.212 4745 W CA 0.695 58.070 57.345 0.049 0.000 1.264 4745 W CB -0.886 28.603 29.460 0.048 0.000 1.142 4745 W HN 0.186 nan 8.180 nan 0.000 0.512 4746 I N 0.062 120.793 120.570 0.269 0.000 2.142 4746 I HA -0.309 3.861 4.170 0.001 0.000 0.240 4746 I C 2.602 178.786 176.117 0.112 0.000 1.078 4746 I CA 1.634 63.028 61.300 0.156 0.000 1.343 4746 I CB -1.150 36.911 38.000 0.102 0.000 1.046 4746 I HN -0.128 nan 8.210 nan 0.000 0.405 4747 A N 0.588 123.466 122.820 0.097 0.000 1.903 4747 A HA -0.372 3.949 4.320 0.001 0.000 0.219 4747 A C 2.001 179.622 177.584 0.061 0.000 1.191 4747 A CA 2.713 54.787 52.037 0.062 0.000 0.638 4747 A CB -0.990 18.043 19.000 0.055 0.000 0.823 4747 A HN 0.513 nan 8.150 nan 0.000 0.451 4748 D N -0.606 119.863 120.400 0.115 0.000 2.117 4748 D HA -0.098 4.542 4.640 0.001 0.000 0.197 4748 D C 1.702 178.103 176.300 0.169 0.000 0.987 4748 D CA 1.417 55.497 54.000 0.134 0.000 0.829 4748 D CB -0.211 40.700 40.800 0.185 0.000 0.961 4748 D HN 0.495 nan 8.370 nan 0.000 0.460 4749 I N 0.092 120.765 120.570 0.171 0.000 2.394 4749 I HA -0.193 3.978 4.170 0.001 0.000 0.251 4749 I C 2.160 178.382 176.117 0.175 0.000 1.136 4749 I CA 0.863 62.291 61.300 0.214 0.000 1.425 4749 I CB -0.228 37.861 38.000 0.148 0.000 1.079 4749 I HN 0.096 nan 8.210 nan 0.000 0.425 4750 Q N 0.284 120.124 119.800 0.067 0.000 2.488 4750 Q HA -0.139 4.201 4.340 0.001 0.000 0.211 4750 Q C 1.734 177.676 176.000 -0.097 0.000 0.967 4750 Q CA 0.500 56.307 55.803 0.007 0.000 0.926 4750 Q CB 0.042 28.781 28.738 0.002 0.000 0.992 4750 Q HN 0.567 nan 8.270 nan 0.000 0.506 4751 Q N -0.538 119.111 119.800 -0.252 0.000 2.541 4751 Q HA -0.085 4.255 4.340 0.001 0.000 0.215 4751 Q C -0.425 175.100 176.000 -0.790 0.000 0.977 4751 Q CA 0.807 56.255 55.803 -0.592 0.000 0.934 4751 Q CB 0.244 28.435 28.738 -0.912 0.000 0.988 4751 Q HN 0.340 nan 8.270 nan 0.000 0.521 4760 R N 0.287 120.772 120.500 -0.026 0.000 2.119 4760 R HA 0.015 4.355 4.340 0.001 0.000 0.222 4760 R C 1.854 178.113 176.300 -0.067 0.000 1.088 4760 R CA 1.670 57.748 56.100 -0.036 0.000 0.984 4760 R CB -0.117 30.156 30.300 -0.045 0.000 0.884 4760 R HN 0.521 nan 8.270 nan 0.000 0.447 4764 H N 1.396 120.382 119.070 -0.139 0.000 2.353 4764 H HA -0.085 4.472 4.556 0.001 0.000 0.300 4764 H C 1.840 177.133 175.328 -0.058 0.000 1.090 4764 H CA 2.155 58.122 56.048 -0.135 0.000 1.327 4764 H CB 0.031 29.670 29.762 -0.205 0.000 1.383 4764 H HN 0.370 nan 8.280 nan 0.000 0.508 4765 H N 0.130 119.229 119.070 0.049 0.000 2.293 4765 H HA -0.036 4.521 4.556 0.001 0.000 0.300 4765 H C 2.475 177.784 175.328 -0.032 0.000 1.082 4765 H CA 1.151 57.196 56.048 -0.006 0.000 1.308 4765 H CB -0.888 28.874 29.762 -0.001 0.000 1.375 4765 H HN 0.438 nan 8.280 nan 0.000 0.495 4766 A N 1.244 124.134 122.820 0.117 0.000 1.958 4766 A HA -0.207 4.113 4.320 0.001 0.000 0.221 4766 A C 2.673 180.253 177.584 -0.006 0.000 1.178 4766 A CA 2.397 54.470 52.037 0.061 0.000 0.642 4766 A CB -0.942 18.091 19.000 0.055 0.000 0.816 4766 A HN 0.486 nan 8.150 nan 0.000 0.453 4767 A N -0.606 122.180 122.820 -0.058 0.000 1.897 4767 A HA 0.292 4.612 4.320 0.001 0.000 0.215 4767 A C 2.502 179.967 177.584 -0.199 0.000 1.181 4767 A CA 1.759 53.724 52.037 -0.120 0.000 0.620 4767 A CB -0.953 17.960 19.000 -0.144 0.000 0.821 4767 A HN 1.051 nan 8.150 nan 0.000 0.443 4768 A N -0.250 122.428 122.820 -0.237 0.000 1.877 4768 A HA -0.051 4.270 4.320 0.001 0.000 0.216 4768 A C 2.113 179.418 177.584 -0.466 0.000 1.186 4768 A CA 1.760 53.566 52.037 -0.385 0.000 0.620 4768 A CB -0.701 18.183 19.000 -0.193 0.000 0.822 4768 A HN 0.634 nan 8.150 nan 0.000 0.443 4769 L N 0.015 121.166 121.223 -0.121 0.000 1.989 4769 L HA -0.195 4.145 4.340 0.001 0.000 0.211 4769 L C 2.232 179.082 176.870 -0.033 0.000 1.071 4769 L CA 2.455 57.310 54.840 0.025 0.000 0.749 4769 L CB -0.717 41.415 42.059 0.123 0.000 0.890 4769 L HN 0.390 nan 8.230 nan 0.000 0.431 4770 K N -0.944 119.419 120.400 -0.062 0.000 2.063 4770 K HA -0.190 4.131 4.320 0.001 0.000 0.208 4770 K C 2.156 178.699 176.600 -0.095 0.000 1.048 4770 K CA 1.855 58.108 56.287 -0.056 0.000 0.928 4770 K CB -0.231 32.239 32.500 -0.049 0.000 0.713 4770 K HN 0.347 nan 8.250 nan 0.000 0.442 4771 R N -0.141 120.245 120.500 -0.191 0.000 2.073 4771 R HA -0.111 4.230 4.340 0.001 0.000 0.234 4771 R C 2.282 178.509 176.300 -0.122 0.000 1.134 4771 R CA 1.367 57.352 56.100 -0.190 0.000 0.952 4771 R CB -0.439 29.692 30.300 -0.281 0.000 0.850 4771 R HN 0.374 nan 8.270 nan 0.000 0.433 4772 H N 0.063 119.093 119.070 -0.067 0.000 2.389 4772 H HA -0.020 4.536 4.556 0.001 0.000 0.299 4772 H C 2.130 177.413 175.328 -0.074 0.000 1.081 4772 H CA 1.594 57.588 56.048 -0.090 0.000 1.345 4772 H CB -0.565 29.143 29.762 -0.089 0.000 1.393 4772 H HN 0.162 nan 8.280 nan 0.000 0.520 4773 T N 0.926 115.518 114.554 0.063 0.000 2.788 4773 T HA -0.079 4.271 4.350 0.001 0.000 0.268 4773 T C 2.296 176.988 174.700 -0.014 0.000 1.044 4773 T CA 1.283 63.394 62.100 0.019 0.000 1.139 4773 T CB -0.324 68.556 68.868 0.020 0.000 0.867 4773 T HN 0.467 nan 8.240 nan 0.000 0.454 4774 A N 1.063 123.870 122.820 -0.021 0.000 1.968 4774 A HA -0.068 4.252 4.320 0.001 0.000 0.217 4774 A C 2.261 179.824 177.584 -0.035 0.000 1.169 4774 A CA 1.154 53.173 52.037 -0.030 0.000 0.638 4774 A CB -0.477 18.503 19.000 -0.034 0.000 0.812 4774 A HN 0.503 nan 8.150 nan 0.000 0.446 4775 Q N -1.124 118.655 119.800 -0.035 0.000 2.123 4775 Q HA -0.055 4.286 4.340 0.001 0.000 0.199 4775 Q C 2.015 177.975 176.000 -0.067 0.000 0.966 4775 Q CA 1.212 56.986 55.803 -0.048 0.000 0.845 4775 Q CB -0.245 28.464 28.738 -0.048 0.000 0.907 4775 Q HN 0.567 nan 8.270 nan 0.000 0.439 4776 L N 1.004 122.183 121.223 -0.073 0.000 2.046 4776 L HA -0.180 4.160 4.340 0.001 0.000 0.208 4776 L C 2.299 179.120 176.870 -0.082 0.000 1.077 4776 L CA 1.756 56.533 54.840 -0.105 0.000 0.747 4776 L CB -0.365 41.629 42.059 -0.110 0.000 0.896 4776 L HN 0.059 nan 8.230 nan 0.000 0.432 4777 R N -0.610 119.855 120.500 -0.057 0.000 2.091 4777 R HA -0.210 4.130 4.340 0.001 0.000 0.238 4777 R C 2.315 178.591 176.300 -0.040 0.000 1.136 4777 R CA 1.682 57.755 56.100 -0.045 0.000 0.959 4777 R CB -0.386 29.892 30.300 -0.036 0.000 0.856 4777 R HN 0.514 nan 8.270 nan 0.000 0.437 4778 E N 0.389 120.564 120.200 -0.041 0.000 2.077 4778 E HA -0.199 4.152 4.350 0.001 0.000 0.193 4778 E C 1.519 178.096 176.600 -0.039 0.000 0.989 4778 E CA 1.219 57.597 56.400 -0.036 0.000 0.800 4778 E CB 0.127 29.805 29.700 -0.037 0.000 0.746 4778 E HN 0.365 nan 8.360 nan 0.000 0.452 4779 E N 0.676 120.840 120.200 -0.059 0.000 2.072 4779 E HA -0.130 4.220 4.350 0.001 0.000 0.191 4779 E C 2.435 179.012 176.600 -0.038 0.000 0.985 4779 E CA 0.491 56.852 56.400 -0.065 0.000 0.801 4779 E CB -0.326 29.309 29.700 -0.109 0.000 0.750 4779 E HN 0.357 nan 8.360 nan 0.000 0.452 4780 L N 0.289 121.489 121.223 -0.038 0.000 1.994 4780 L HA -0.196 4.145 4.340 0.001 0.000 0.208 4780 L C 2.642 179.527 176.870 0.025 0.000 1.071 4780 L CA 0.724 55.564 54.840 -0.000 0.000 0.745 4780 L CB -0.486 41.562 42.059 -0.018 0.000 0.892 4780 L HN 0.132 nan 8.230 nan 0.000 0.431 4781 L N 0.537 121.764 121.223 0.006 0.000 2.012 4781 L HA -0.247 4.093 4.340 0.001 0.000 0.210 4781 L C 2.615 179.506 176.870 0.035 0.000 1.073 4781 L CA 1.857 56.708 54.840 0.019 0.000 0.748 4781 L CB -0.509 41.552 42.059 0.003 0.000 0.891 4781 L HN 0.159 nan 8.230 nan 0.000 0.431 4782 K N -0.729 119.681 120.400 0.017 0.000 2.280 4782 K HA -0.142 4.178 4.320 0.001 0.000 0.202 4782 K C 0.561 177.176 176.600 0.025 0.000 1.047 4782 K CA 0.253 56.548 56.287 0.012 0.000 0.942 4782 K CB -0.166 32.327 32.500 -0.011 0.000 0.739 4782 K HN 0.126 nan 8.250 nan 0.000 0.457 4783 L N 3.546 124.799 121.223 0.050 0.000 2.562 4783 L HA 0.068 4.409 4.340 0.001 0.000 0.271 4783 L C -2.083 174.861 176.870 0.122 0.000 1.167 4783 L CA -1.467 53.413 54.840 0.067 0.000 0.917 4783 L CB 0.342 42.494 42.059 0.155 0.000 1.187 4783 L HN 0.156 nan 8.230 nan 0.000 0.482 4784 P HA -0.022 nan 4.420 nan 0.000 0.269 4784 P C -0.438 176.923 177.300 0.102 0.000 1.209 4784 P CA -0.504 62.640 63.100 0.073 0.000 0.776 4784 P CB 0.502 32.228 31.700 0.043 0.000 0.876 4785 C N 4.935 124.210 119.300 -0.042 0.000 2.648 4785 C HA 0.213 4.674 4.460 0.001 0.000 0.415 4785 C C -1.901 172.906 174.990 -0.305 0.000 1.366 4785 C CA -1.058 57.760 59.018 -0.333 0.000 1.756 4785 C CB -1.372 26.254 27.740 -0.189 0.000 2.549 4785 C HN 0.447 nan 8.230 nan 0.000 0.597 4786 P HA 0.172 nan 4.420 nan 0.000 0.274 4786 P C 0.577 177.706 177.300 -0.286 0.000 1.231 4786 P CA 0.103 62.896 63.100 -0.512 0.000 0.790 4786 P CB 0.494 31.754 31.700 -0.733 0.000 0.951 4787 E N -0.122 119.968 120.200 -0.184 0.000 2.170 4787 E HA 0.006 4.356 4.350 0.001 0.000 0.191 4787 E C 1.713 178.261 176.600 -0.086 0.000 0.981 4787 E CA 0.800 57.137 56.400 -0.105 0.000 0.830 4787 E CB -1.601 28.063 29.700 -0.061 0.000 0.775 4787 E HN 0.655 nan 8.360 nan 0.000 0.470 4788 G N 0.392 109.136 108.800 -0.093 0.000 3.414 4788 G HA2 0.296 4.257 3.960 0.001 0.000 0.258 4788 G HA3 0.296 4.257 3.960 0.001 0.000 0.258 4788 G C 0.955 175.825 174.900 -0.050 0.000 1.348 4788 G CA -0.051 45.014 45.100 -0.059 0.000 1.319 4788 G HN 0.354 nan 8.290 nan 0.000 0.555 4789 L N -1.313 119.878 121.223 -0.053 0.000 2.145 4789 L HA 0.302 4.643 4.340 0.001 0.000 0.201 4789 L C 0.573 177.440 176.870 -0.004 0.000 1.075 4789 L CA 0.676 55.502 54.840 -0.025 0.000 0.773 4789 L CB 0.075 42.123 42.059 -0.019 0.000 0.936 4789 L HN 0.104 nan 8.230 nan 0.000 0.451 4790 D N 0.000 120.396 120.400 -0.007 0.000 6.856 4790 D HA 0.000 4.640 4.640 0.001 0.000 0.175 4790 D CA 0.000 54.001 54.000 0.001 0.000 0.868 4790 D CB 0.000 40.806 40.800 0.011 0.000 0.688 4790 D HN 0.000 nan 8.370 nan 0.000 0.683