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_B DATA FIRST_RESID 4495 DATA SEQUENCE SLEEKYVAVX KKLQFDTFEX VSEDEDGKLG FKVNYHYXSQ VKNAXDANSA DATA SEQUENCE ARARRLAQEA VTLSTSLPLS SSSSVFVRCD EERLDIXKVL ITGPADTPYA DATA SEQUENCE NGCFEFDVYF PQDYPSSPPL VNLETTGGHS VRFNPNLYND GKVCLSILNT DATA SEQUENCE WHGRPEEKWN PQTSSFLQVL VSVQSLILVA EPYFNEPGYE RSRGTPSGTQ DATA SEQUENCE SSREYDGNIR QATVKWAXLE QIRNPSPCFK EVIHKHFYLK RVEIXAQCEE DATA SEQUENCE WIADIQQYXX DXRVGRTXSH HAAALKRHTA QLREELLKLP CPEGLD 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 4495 S HA 0.000 nan 4.470 nan 0.000 0.327 4495 S C 0.000 174.626 174.600 0.044 0.000 1.055 4495 S CA 0.000 58.219 58.200 0.032 0.000 1.107 4495 S CB 0.000 63.217 63.200 0.028 0.000 0.593 4496 L N 1.708 122.954 121.223 0.037 0.000 2.079 4496 L HA 0.060 4.400 4.340 0.000 0.000 0.210 4496 L C 2.707 179.627 176.870 0.083 0.000 1.081 4496 L CA 2.557 57.427 54.840 0.050 0.000 0.752 4496 L CB -1.251 40.819 42.059 0.017 0.000 0.896 4496 L HN 1.029 nan 8.230 nan 0.000 0.433 4497 E N 0.075 120.312 120.200 0.062 0.000 2.023 4497 E HA -0.255 4.095 4.350 0.000 0.000 0.196 4497 E C 1.968 178.655 176.600 0.144 0.000 1.003 4497 E CA 1.751 58.203 56.400 0.087 0.000 0.809 4497 E CB -0.146 29.582 29.700 0.047 0.000 0.755 4497 E HN 0.664 nan 8.360 nan 0.000 0.449 4498 E N 0.518 120.778 120.200 0.099 0.000 2.153 4498 E HA -0.215 4.135 4.350 0.000 0.000 0.194 4498 E C 2.102 178.763 176.600 0.101 0.000 0.988 4498 E CA 0.990 57.445 56.400 0.093 0.000 0.811 4498 E CB -0.194 29.543 29.700 0.062 0.000 0.746 4498 E HN 0.193 nan 8.360 nan 0.000 0.466 4499 K N 0.402 120.866 120.400 0.106 0.000 2.026 4499 K HA -0.189 4.131 4.320 0.000 0.000 0.208 4499 K C 2.059 178.742 176.600 0.137 0.000 1.048 4499 K CA 1.673 58.023 56.287 0.106 0.000 0.929 4499 K CB -0.379 32.181 32.500 0.100 0.000 0.713 4499 K HN 0.161 nan 8.250 nan 0.000 0.439 4500 Y N 1.023 121.357 120.300 0.057 0.000 2.145 4500 Y HA -0.263 4.287 4.550 0.000 0.000 0.286 4500 Y C 1.952 177.907 175.900 0.092 0.000 1.145 4500 Y CA 1.275 59.419 58.100 0.073 0.000 1.148 4500 Y CB -0.276 38.219 38.460 0.059 0.000 0.981 4500 Y HN -0.226 nan 8.280 nan 0.000 0.507 4501 V N 0.551 120.586 119.914 0.201 0.000 2.343 4501 V HA -0.340 3.780 4.120 0.000 0.000 0.247 4501 V C 2.669 178.775 176.094 0.019 0.000 1.051 4501 V CA 1.785 64.153 62.300 0.114 0.000 1.036 4501 V CB -1.489 30.426 31.823 0.153 0.000 0.654 4501 V HN 0.609 nan 8.190 nan 0.000 0.451 4502 A N -0.452 122.387 122.820 0.033 0.000 1.883 4502 A HA -0.089 4.231 4.320 0.000 0.000 0.217 4502 A C 1.538 179.125 177.584 0.004 0.000 1.186 4502 A CA 1.489 53.540 52.037 0.023 0.000 0.624 4502 A CB -0.551 18.470 19.000 0.035 0.000 0.822 4502 A HN 0.327 nan 8.150 nan 0.000 0.444 4506 K N 1.184 121.633 120.400 0.083 0.000 2.486 4506 K HA 0.157 4.478 4.320 0.000 0.000 0.194 4506 K C 1.172 177.851 176.600 0.132 0.000 1.033 4506 K CA 0.617 56.959 56.287 0.091 0.000 1.004 4506 K CB 0.301 32.839 32.500 0.064 0.000 0.798 4506 K HN 0.199 nan 8.250 nan 0.000 0.495 4507 L N 0.096 121.436 121.223 0.195 0.000 2.766 4507 L HA 0.111 4.451 4.340 0.000 0.000 0.242 4507 L C 1.726 178.851 176.870 0.426 0.000 1.136 4507 L CA -0.027 54.971 54.840 0.262 0.000 0.933 4507 L CB 0.203 42.396 42.059 0.223 0.000 1.241 4507 L HN 0.091 nan 8.230 nan 0.000 0.522 4508 Q N 0.150 120.149 119.800 0.333 0.000 2.123 4508 Q HA -0.010 4.330 4.340 0.000 0.000 0.199 4508 Q C -0.027 176.168 176.000 0.324 0.000 0.966 4508 Q CA 1.298 57.250 55.803 0.247 0.000 0.845 4508 Q CB 0.451 29.195 28.738 0.010 0.000 0.907 4508 Q HN 0.290 nan 8.270 nan 0.000 0.439 4509 F N 0.391 120.428 119.950 0.145 0.000 2.556 4509 F HA 0.411 4.938 4.527 0.000 0.000 0.314 4509 F C -1.122 174.744 175.800 0.110 0.000 1.106 4509 F CA -0.800 57.276 58.000 0.127 0.000 0.911 4509 F CB 2.119 41.170 39.000 0.085 0.000 1.190 4509 F HN -0.217 nan 8.300 nan 0.000 0.448 4510 D N 1.434 121.541 120.400 -0.490 0.000 2.725 4510 D HA 0.319 4.959 4.640 0.000 0.000 0.292 4510 D C -1.309 174.757 176.300 -0.390 0.000 1.288 4510 D CA -0.086 53.774 54.000 -0.233 0.000 0.784 4510 D CB 2.043 42.816 40.800 -0.045 0.000 1.308 4510 D HN 0.582 nan 8.370 nan 0.000 0.429 4511 T N -1.553 112.907 114.554 -0.156 0.000 2.948 4511 T HA 0.815 5.165 4.350 0.000 0.000 0.285 4511 T C -0.613 174.092 174.700 0.009 0.000 1.019 4511 T CA -0.663 61.375 62.100 -0.103 0.000 1.013 4511 T CB 1.389 70.227 68.868 -0.051 0.000 1.117 4511 T HN 0.306 nan 8.240 nan 0.000 0.533 4512 F N -0.484 119.372 119.950 -0.156 0.000 2.628 4512 F HA 0.491 5.018 4.527 0.000 0.000 0.309 4512 F C -0.197 175.529 175.800 -0.122 0.000 1.108 4512 F CA -0.837 57.078 58.000 -0.142 0.000 0.971 4512 F CB 1.876 40.766 39.000 -0.182 0.000 1.279 4512 F HN 0.913 nan 8.300 nan 0.000 0.441 4516 S N 0.144 115.704 115.700 -0.233 0.000 2.541 4516 S HA 0.922 5.392 4.470 0.000 0.000 0.271 4516 S C -0.561 173.968 174.600 -0.119 0.000 1.133 4516 S CA 0.084 58.195 58.200 -0.149 0.000 0.876 4516 S CB 2.138 65.273 63.200 -0.108 0.000 1.105 4516 S HN 1.837 nan 8.310 nan 0.000 0.470 4517 E N 0.627 120.774 120.200 -0.088 0.000 2.313 4517 E HA 0.557 4.907 4.350 0.000 0.000 0.272 4517 E C 0.211 176.786 176.600 -0.042 0.000 1.038 4517 E CA -0.260 56.105 56.400 -0.059 0.000 0.863 4517 E CB -0.293 29.380 29.700 -0.046 0.000 1.060 4517 E HN 1.154 nan 8.360 nan 0.000 0.402 4518 D N 0.605 120.989 120.400 -0.028 0.000 2.398 4518 D HA 0.225 4.865 4.640 0.000 0.000 0.247 4518 D C 0.746 177.036 176.300 -0.017 0.000 1.227 4518 D CA 0.096 54.085 54.000 -0.019 0.000 0.980 4518 D CB 0.263 41.058 40.800 -0.009 0.000 1.106 4518 D HN 0.543 nan 8.370 nan 0.000 0.493 4519 E N -0.918 119.274 120.200 -0.013 0.000 2.409 4519 E HA -0.007 4.343 4.350 0.000 0.000 0.198 4519 E C 1.733 178.329 176.600 -0.007 0.000 1.024 4519 E CA 1.222 57.615 56.400 -0.011 0.000 0.861 4519 E CB -0.391 29.303 29.700 -0.010 0.000 0.788 4519 E HN 0.776 nan 8.360 nan 0.000 0.521 4520 D N -0.486 119.911 120.400 -0.005 0.000 2.349 4520 D HA 0.263 4.903 4.640 0.000 0.000 0.214 4520 D C 1.377 177.677 176.300 -0.001 0.000 1.063 4520 D CA 0.618 54.617 54.000 -0.001 0.000 0.847 4520 D CB -0.114 nan 40.800 nan 0.000 0.933 4520 D HN 0.160 nan 8.370 nan 0.000 0.513 4521 G N -1.324 107.474 108.800 -0.004 0.000 2.143 4521 G HA2 0.226 4.186 3.960 0.000 0.000 0.249 4521 G HA3 0.226 4.186 3.960 0.000 0.000 0.249 4521 G C 0.631 175.530 174.900 -0.001 0.000 0.981 4521 G CA 0.903 46.000 45.100 -0.005 0.000 0.665 4521 G HN 1.374 nan 8.290 nan 0.000 0.528 4522 K N 0.290 120.690 120.400 0.001 0.000 2.249 4522 K HA 0.805 5.125 4.320 0.000 0.000 0.280 4522 K C 0.377 176.977 176.600 -0.001 0.000 1.033 4522 K CA -0.290 56.003 56.287 0.009 0.000 0.946 4522 K CB 0.661 33.171 32.500 0.016 0.000 1.005 4522 K HN 0.665 nan 8.250 nan 0.000 0.469 4523 L N 2.429 123.657 121.223 0.010 0.000 2.278 4523 L HA 0.463 4.803 4.340 0.000 0.000 0.287 4523 L C 0.941 177.817 176.870 0.010 0.000 1.072 4523 L CA -0.641 54.182 54.840 -0.029 0.000 0.819 4523 L CB 1.587 43.628 42.059 -0.029 0.000 1.176 4523 L HN 0.881 nan 8.230 nan 0.000 0.435 4524 G N 3.141 111.911 108.800 -0.051 0.000 2.417 4524 G HA2 0.558 4.519 3.960 0.000 0.000 0.320 4524 G HA3 0.558 4.519 3.960 0.000 0.000 0.320 4524 G C -0.991 173.879 174.900 -0.050 0.000 1.204 4524 G CA -0.368 44.748 45.100 0.026 0.000 0.923 4524 G HN 0.224 nan 8.290 nan 0.000 0.466 4525 F N 0.837 120.804 119.950 0.028 0.000 2.396 4525 F HA 0.355 4.882 4.527 0.000 0.000 0.343 4525 F C 1.445 177.271 175.800 0.043 0.000 1.104 4525 F CA -0.246 57.776 58.000 0.037 0.000 1.161 4525 F CB 2.194 41.230 39.000 0.060 0.000 1.146 4525 F HN 0.379 nan 8.300 nan 0.000 0.522 4526 K N 2.043 122.557 120.400 0.190 0.000 2.373 4526 K HA 0.274 4.594 4.320 0.000 0.000 0.202 4526 K C -0.736 175.978 176.600 0.190 0.000 1.025 4526 K CA 0.099 56.481 56.287 0.157 0.000 1.115 4526 K CB 0.594 33.162 32.500 0.113 0.000 0.858 4526 K HN 0.442 nan 8.250 nan 0.000 0.525 4527 V N -2.823 117.229 119.914 0.231 0.000 3.181 4527 V HA 0.430 4.550 4.120 0.000 0.000 0.308 4527 V C -1.025 175.178 176.094 0.181 0.000 1.214 4527 V CA -1.525 60.874 62.300 0.165 0.000 1.053 4527 V CB 1.574 33.452 31.823 0.093 0.000 1.069 4527 V HN -0.077 nan 8.190 nan 0.000 0.441 4528 N N 1.297 120.067 118.700 0.116 0.000 2.518 4528 N HA 0.452 5.192 4.740 0.000 0.000 0.266 4528 N C -1.284 174.338 175.510 0.187 0.000 1.196 4528 N CA 0.287 53.394 53.050 0.094 0.000 0.947 4528 N CB 0.773 39.288 38.487 0.047 0.000 1.098 4528 N HN 0.935 nan 8.380 nan 0.000 0.450 4529 Y N 0.483 120.738 120.300 -0.077 0.000 2.262 4529 Y HA 0.061 4.611 4.550 0.000 0.000 0.317 4529 Y C 0.722 176.511 175.900 -0.184 0.000 1.230 4529 Y CA -0.614 57.440 58.100 -0.076 0.000 1.166 4529 Y CB 0.052 38.475 38.460 -0.061 0.000 1.254 4529 Y HN 0.689 nan 8.280 nan 0.000 0.405 4530 H N 3.783 122.457 119.070 -0.659 0.000 2.390 4530 H HA -0.069 4.487 4.556 0.000 0.000 0.298 4530 H C -0.406 174.358 175.328 -0.940 0.000 1.106 4530 H CA 2.571 58.136 56.048 -0.803 0.000 1.297 4530 H CB 0.161 29.326 29.762 -0.994 0.000 1.375 4530 H HN 0.545 nan 8.280 nan 0.000 0.509 4534 Q N 1.516 121.208 119.800 -0.179 0.000 2.119 4534 Q HA 0.170 4.510 4.340 0.000 0.000 0.201 4534 Q C 2.065 177.939 176.000 -0.210 0.000 0.972 4534 Q CA 2.098 57.738 55.803 -0.272 0.000 0.847 4534 Q CB -0.298 28.064 28.738 -0.627 0.000 0.903 4534 Q HN 0.527 nan 8.270 nan 0.000 0.433 4535 V N 0.569 120.413 119.914 -0.117 0.000 2.283 4535 V HA -0.258 3.862 4.120 0.000 0.000 0.243 4535 V C 1.890 178.074 176.094 0.149 0.000 1.039 4535 V CA 1.821 64.200 62.300 0.131 0.000 1.016 4535 V CB -0.383 31.671 31.823 0.384 0.000 0.650 4535 V HN 0.292 nan 8.190 nan 0.000 0.449 4536 K N 0.603 121.094 120.400 0.152 0.000 2.009 4536 K HA -0.138 4.182 4.320 0.000 0.000 0.210 4536 K C 0.875 177.519 176.600 0.074 0.000 1.049 4536 K CA 1.766 58.126 56.287 0.122 0.000 0.929 4536 K CB -0.303 32.270 32.500 0.123 0.000 0.714 4536 K HN 0.471 nan 8.250 nan 0.000 0.440 4537 N N 1.015 119.744 118.700 0.048 0.000 3.303 4537 N HA 0.158 4.898 4.740 0.000 0.000 0.304 4537 N C -0.821 174.721 175.510 0.053 0.000 1.302 4537 N CA -0.504 52.569 53.050 0.039 0.000 1.213 4537 N CB 0.828 39.326 38.487 0.019 0.000 1.481 4537 N HN 0.221 nan 8.380 nan 0.000 0.546 4541 A N 0.754 123.603 122.820 0.048 0.000 1.840 4541 A HA 0.084 4.404 4.320 0.000 0.000 0.214 4541 A C 0.629 178.235 177.584 0.036 0.000 1.198 4541 A CA 1.657 53.718 52.037 0.039 0.000 0.608 4541 A CB -0.491 18.533 19.000 0.040 0.000 0.839 4541 A HN 0.395 nan 8.150 nan 0.000 0.443 4542 N N 0.276 119.000 118.700 0.041 0.000 2.708 4542 N HA -0.131 4.609 4.740 0.000 0.000 0.255 4542 N C 0.141 175.667 175.510 0.026 0.000 1.046 4542 N CA 0.938 54.009 53.050 0.034 0.000 0.715 4542 N CB -1.767 36.739 38.487 0.031 0.000 0.895 4542 N HN 0.822 nan 8.380 nan 0.000 0.545 4543 S N -1.235 114.482 115.700 0.028 0.000 2.573 4543 S HA 0.425 4.895 4.470 0.000 0.000 0.277 4543 S C 1.570 176.180 174.600 0.018 0.000 1.346 4543 S CA 0.028 58.242 58.200 0.023 0.000 1.034 4543 S CB 1.660 64.876 63.200 0.026 0.000 0.879 4543 S HN 0.432 nan 8.310 nan 0.000 0.528 4544 A N 2.798 125.626 122.820 0.013 0.000 2.066 4544 A HA 0.285 4.605 4.320 0.000 0.000 0.218 4544 A C 2.315 179.904 177.584 0.009 0.000 1.157 4544 A CA 1.277 53.319 52.037 0.008 0.000 0.670 4544 A CB -1.364 17.640 19.000 0.005 0.000 0.804 4544 A HN 1.325 nan 8.150 nan 0.000 0.453 4545 A N 0.095 122.922 122.820 0.012 0.000 1.897 4545 A HA -0.099 4.222 4.320 0.000 0.000 0.215 4545 A C 2.221 179.818 177.584 0.022 0.000 1.181 4545 A CA 1.566 53.611 52.037 0.013 0.000 0.620 4545 A CB -0.434 18.573 19.000 0.012 0.000 0.821 4545 A HN 0.556 nan 8.150 nan 0.000 0.443 4546 R N -0.286 120.234 120.500 0.033 0.000 2.066 4546 R HA -0.042 4.298 4.340 0.000 0.000 0.232 4546 R C 2.288 178.607 176.300 0.033 0.000 1.131 4546 R CA 1.480 57.614 56.100 0.057 0.000 0.955 4546 R CB -0.477 29.864 30.300 0.067 0.000 0.851 4546 R HN 0.374 nan 8.270 nan 0.000 0.432 4547 A N 1.347 124.173 122.820 0.011 0.000 1.948 4547 A HA -0.224 4.096 4.320 0.000 0.000 0.220 4547 A C 2.248 179.824 177.584 -0.014 0.000 1.177 4547 A CA 1.659 53.690 52.037 -0.011 0.000 0.636 4547 A CB -0.668 18.328 19.000 -0.006 0.000 0.815 4547 A HN 0.452 nan 8.150 nan 0.000 0.449 4548 R N -0.814 119.684 120.500 -0.002 0.000 2.066 4548 R HA -0.169 4.171 4.340 0.000 0.000 0.232 4548 R C 2.415 178.715 176.300 -0.001 0.000 1.131 4548 R CA 1.707 57.804 56.100 -0.004 0.000 0.955 4548 R CB -0.234 30.066 30.300 -0.001 0.000 0.851 4548 R HN 0.424 nan 8.270 nan 0.000 0.432 4549 R N 0.980 121.490 120.500 0.016 0.000 2.073 4549 R HA -0.074 4.266 4.340 0.000 0.000 0.234 4549 R C 2.216 178.531 176.300 0.026 0.000 1.134 4549 R CA 1.684 57.809 56.100 0.042 0.000 0.952 4549 R CB -0.896 29.452 30.300 0.079 0.000 0.850 4549 R HN 0.305 nan 8.270 nan 0.000 0.433 4550 L N 0.027 121.233 121.223 -0.029 0.000 1.989 4550 L HA -0.172 4.168 4.340 0.000 0.000 0.211 4550 L C 2.569 179.352 176.870 -0.144 0.000 1.071 4550 L CA 1.628 56.349 54.840 -0.198 0.000 0.749 4550 L CB -0.814 41.089 42.059 -0.260 0.000 0.890 4550 L HN 0.400 nan 8.230 nan 0.000 0.431 4551 A N -0.561 122.213 122.820 -0.076 0.000 1.940 4551 A HA -0.275 4.046 4.320 0.000 0.000 0.219 4551 A C 2.203 179.764 177.584 -0.039 0.000 1.176 4551 A CA 1.806 53.815 52.037 -0.047 0.000 0.631 4551 A CB -0.502 18.480 19.000 -0.029 0.000 0.814 4551 A HN 0.528 nan 8.150 nan 0.000 0.446 4552 Q N -0.803 118.981 119.800 -0.027 0.000 2.119 4552 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 4552 Q C 1.987 177.980 176.000 -0.012 0.000 0.972 4552 Q CA 1.320 57.112 55.803 -0.018 0.000 0.847 4552 Q CB -0.110 28.627 28.738 -0.002 0.000 0.903 4552 Q HN 0.726 nan 8.270 nan 0.000 0.433 4553 E N 0.582 120.782 120.200 -0.001 0.000 2.046 4553 E HA -0.148 4.203 4.350 0.000 0.000 0.190 4553 E C 2.070 178.684 176.600 0.022 0.000 0.982 4553 E CA 0.860 57.283 56.400 0.038 0.000 0.800 4553 E CB -0.105 29.625 29.700 0.051 0.000 0.756 4553 E HN 0.315 nan 8.360 nan 0.000 0.449 4554 A N 1.323 124.134 122.820 -0.015 0.000 1.917 4554 A HA -0.186 4.134 4.320 0.000 0.000 0.219 4554 A C 2.558 180.026 177.584 -0.194 0.000 1.182 4554 A CA 1.514 53.562 52.037 0.018 0.000 0.633 4554 A CB -0.850 18.201 19.000 0.086 0.000 0.819 4554 A HN 0.121 nan 8.150 nan 0.000 0.448 4555 V N -0.422 119.400 119.914 -0.153 0.000 2.343 4555 V HA -0.241 3.879 4.120 0.000 0.000 0.247 4555 V C 2.756 178.732 176.094 -0.197 0.000 1.051 4555 V CA 2.500 64.681 62.300 -0.199 0.000 1.036 4555 V CB -1.225 30.533 31.823 -0.109 0.000 0.654 4555 V HN 0.634 nan 8.190 nan 0.000 0.451 4556 T N 0.589 115.079 114.554 -0.107 0.000 2.684 4556 T HA -0.164 4.186 4.350 0.000 0.000 0.267 4556 T C 1.834 176.486 174.700 -0.080 0.000 1.036 4556 T CA 1.663 63.724 62.100 -0.066 0.000 1.148 4556 T CB -0.337 68.530 68.868 -0.001 0.000 0.863 4556 T HN 0.337 nan 8.240 nan 0.000 0.436 4557 L N 1.689 122.874 121.223 -0.064 0.000 2.191 4557 L HA -0.073 4.267 4.340 0.000 0.000 0.212 4557 L C 2.745 179.487 176.870 -0.213 0.000 1.103 4557 L CA 1.221 56.061 54.840 -0.001 0.000 0.769 4557 L CB -0.775 41.435 42.059 0.252 0.000 0.908 4557 L HN 0.364 nan 8.230 nan 0.000 0.438 4558 S N -1.682 113.610 115.700 -0.681 0.000 2.507 4558 S HA -0.098 4.373 4.470 0.000 0.000 0.235 4558 S C 1.617 176.069 174.600 -0.247 0.000 0.988 4558 S CA 1.131 58.854 58.200 -0.796 0.000 0.944 4558 S CB -0.417 62.184 63.200 -0.998 0.000 0.762 4558 S HN 0.599 nan 8.310 nan 0.000 0.526 4559 T N -3.454 111.003 114.554 -0.161 0.000 2.966 4559 T HA 0.307 4.657 4.350 0.000 0.000 0.254 4559 T C 1.069 175.739 174.700 -0.050 0.000 0.961 4559 T CA 0.189 62.239 62.100 -0.082 0.000 0.915 4559 T CB -0.011 68.810 68.868 -0.079 0.000 1.186 4559 T HN 0.255 nan 8.240 nan 0.000 0.505 4560 S N 1.169 116.842 115.700 -0.046 0.000 2.663 4560 S HA 0.479 4.949 4.470 0.000 0.000 0.243 4560 S C 0.124 174.705 174.600 -0.031 0.000 1.009 4560 S CA -0.550 57.630 58.200 -0.033 0.000 0.988 4560 S CB -0.003 63.179 63.200 -0.029 0.000 0.896 4560 S HN 0.399 nan 8.310 nan 0.000 0.502 4561 L N 2.996 124.201 121.223 -0.030 0.000 2.380 4561 L HA 0.305 4.645 4.340 0.000 0.000 0.273 4561 L C -2.369 174.452 176.870 -0.083 0.000 1.138 4561 L CA -2.033 52.777 54.840 -0.050 0.000 0.832 4561 L CB 0.024 42.054 42.059 -0.047 0.000 1.124 4561 L HN -0.060 nan 8.230 nan 0.000 0.454 4562 P HA 0.097 nan 4.420 nan 0.000 0.265 4562 P C -1.030 176.210 177.300 -0.101 0.000 1.187 4562 P CA -0.043 63.010 63.100 -0.078 0.000 0.766 4562 P CB 0.618 32.274 31.700 -0.074 0.000 0.820 4563 L N 2.721 123.913 121.223 -0.052 0.000 2.580 4563 L HA 0.606 4.946 4.340 0.000 0.000 0.266 4563 L C -0.910 175.988 176.870 0.047 0.000 0.955 4563 L CA 0.142 54.966 54.840 -0.027 0.000 0.886 4563 L CB 1.449 43.481 42.059 -0.045 0.000 1.263 4563 L HN 0.586 nan 8.230 nan 0.000 0.406 4564 S N 1.528 117.295 115.700 0.113 0.000 2.611 4564 S HA 0.355 4.825 4.470 0.000 0.000 0.268 4564 S C 0.317 175.028 174.600 0.185 0.000 1.156 4564 S CA 0.020 58.296 58.200 0.126 0.000 0.817 4564 S CB 1.114 64.353 63.200 0.064 0.000 1.122 4564 S HN 0.581 nan 8.310 nan 0.000 0.466 4565 S N 0.565 116.318 115.700 0.087 0.000 2.382 4565 S HA -0.094 4.377 4.470 0.000 0.000 0.228 4565 S C 1.912 176.432 174.600 -0.133 0.000 1.027 4565 S CA 2.105 60.216 58.200 -0.148 0.000 0.991 4565 S CB -0.720 62.385 63.200 -0.158 0.000 0.823 4565 S HN 0.772 nan 8.310 nan 0.000 0.469 4566 S N -0.164 115.525 115.700 -0.019 0.000 2.338 4566 S HA 0.089 4.559 4.470 0.000 0.000 0.218 4566 S C 0.667 175.305 174.600 0.064 0.000 1.032 4566 S CA 1.203 59.413 58.200 0.017 0.000 0.999 4566 S CB -0.243 62.976 63.200 0.032 0.000 0.905 4566 S HN 0.491 nan 8.310 nan 0.000 0.439 4567 S N -0.351 115.396 115.700 0.078 0.000 2.566 4567 S HA 0.675 5.146 4.470 0.000 0.000 0.273 4567 S C -1.366 173.282 174.600 0.080 0.000 1.157 4567 S CA -0.693 57.560 58.200 0.090 0.000 0.938 4567 S CB 1.673 64.905 63.200 0.053 0.000 1.087 4567 S HN 0.404 nan 8.310 nan 0.000 0.474 4568 S N 1.872 117.631 115.700 0.099 0.000 2.661 4568 S HA 0.818 5.288 4.470 0.000 0.000 0.285 4568 S C -1.294 173.241 174.600 -0.109 0.000 1.138 4568 S CA -0.744 57.440 58.200 -0.027 0.000 0.855 4568 S CB 1.810 64.995 63.200 -0.025 0.000 1.136 4568 S HN 0.655 nan 8.310 nan 0.000 0.484 4569 V N 1.785 121.485 119.914 -0.357 0.000 2.588 4569 V HA 0.618 4.739 4.120 0.000 0.000 0.304 4569 V C -1.580 174.203 176.094 -0.519 0.000 1.042 4569 V CA -0.578 61.574 62.300 -0.246 0.000 0.877 4569 V CB 1.149 32.896 31.823 -0.126 0.000 0.996 4569 V HN 0.807 nan 8.190 nan 0.000 0.425 4570 F N 2.714 122.713 119.950 0.082 0.000 2.532 4570 F HA 0.810 5.337 4.527 0.000 0.000 0.321 4570 F C -0.134 175.849 175.800 0.304 0.000 1.089 4570 F CA -1.010 57.102 58.000 0.187 0.000 0.926 4570 F CB 2.219 41.336 39.000 0.194 0.000 1.168 4570 F HN 0.168 nan 8.300 nan 0.000 0.459 4571 V N 3.302 123.489 119.914 0.455 0.000 2.709 4571 V HA 0.626 4.747 4.120 0.000 0.000 0.308 4571 V C -0.732 175.407 176.094 0.076 0.000 1.062 4571 V CA -0.881 61.631 62.300 0.355 0.000 0.901 4571 V CB 2.239 34.284 31.823 0.369 0.000 1.003 4571 V HN 0.597 nan 8.190 nan 0.000 0.425 4572 R N 2.104 122.612 120.500 0.014 0.000 2.513 4572 R HA 0.607 4.947 4.340 0.000 0.000 0.301 4572 R C -1.319 174.888 176.300 -0.154 0.000 0.968 4572 R CA -0.363 55.603 56.100 -0.223 0.000 0.872 4572 R CB 1.629 31.697 30.300 -0.386 0.000 1.177 4572 R HN 0.708 nan 8.270 nan 0.000 0.444 4573 C N 1.145 120.306 119.300 -0.231 0.000 2.376 4573 C HA 0.275 4.736 4.460 0.000 0.000 0.335 4573 C C 0.509 175.466 174.990 -0.054 0.000 1.229 4573 C CA -0.780 58.182 59.018 -0.094 0.000 1.867 4573 C CB 1.481 29.184 27.740 -0.063 0.000 2.319 4573 C HN 0.727 nan 8.230 nan 0.000 0.515 4574 D N 0.946 121.327 120.400 -0.030 0.000 2.443 4574 D HA 0.042 4.683 4.640 0.000 0.000 0.239 4574 D C 1.033 177.312 176.300 -0.036 0.000 1.136 4574 D CA 0.392 54.372 54.000 -0.033 0.000 0.879 4574 D CB 0.730 41.487 40.800 -0.070 0.000 1.195 4574 D HN 0.654 nan 8.370 nan 0.000 0.443 4575 E N 1.915 122.088 120.200 -0.044 0.000 2.051 4575 E HA -0.168 4.183 4.350 0.000 0.000 0.192 4575 E C 0.992 177.568 176.600 -0.040 0.000 0.991 4575 E CA 1.404 57.778 56.400 -0.045 0.000 0.799 4575 E CB 0.171 29.831 29.700 -0.067 0.000 0.748 4575 E HN 0.644 nan 8.360 nan 0.000 0.449 4576 E N -0.507 119.660 120.200 -0.055 0.000 2.479 4576 E HA 0.121 4.471 4.350 0.000 0.000 0.193 4576 E C -0.068 176.507 176.600 -0.042 0.000 1.049 4576 E CA 0.006 56.377 56.400 -0.050 0.000 0.870 4576 E CB 0.577 30.240 29.700 -0.063 0.000 0.944 4576 E HN 0.038 nan 8.360 nan 0.000 0.492 4577 R N 0.485 120.961 120.500 -0.041 0.000 2.686 4577 R HA 0.374 4.714 4.340 0.000 0.000 0.283 4577 R C 0.514 176.799 176.300 -0.025 0.000 0.978 4577 R CA -0.392 55.691 56.100 -0.028 0.000 0.897 4577 R CB 1.500 31.785 30.300 -0.025 0.000 1.192 4577 R HN -0.011 nan 8.270 nan 0.000 0.457 4578 L N 1.313 122.515 121.223 -0.034 0.000 2.509 4578 L HA -0.005 4.335 4.340 0.000 0.000 0.222 4578 L C 0.679 177.468 176.870 -0.134 0.000 1.123 4578 L CA 0.803 55.596 54.840 -0.079 0.000 0.856 4578 L CB 0.001 42.006 42.059 -0.091 0.000 0.985 4578 L HN 0.663 nan 8.230 nan 0.000 0.456 4579 D N -1.224 119.151 120.400 -0.041 0.000 2.433 4579 D HA 0.185 4.825 4.640 0.000 0.000 0.211 4579 D C 0.570 176.996 176.300 0.210 0.000 1.114 4579 D CA 0.032 54.039 54.000 0.011 0.000 0.837 4579 D CB 0.434 41.197 40.800 -0.062 0.000 0.984 4579 D HN 0.148 nan 8.370 nan 0.000 0.505 4583 V N 2.258 122.525 119.914 0.587 0.000 2.925 4583 V HA 0.750 4.870 4.120 0.000 0.000 0.311 4583 V C -2.039 174.147 176.094 0.153 0.000 1.104 4583 V CA -0.764 61.828 62.300 0.487 0.000 0.954 4583 V CB 1.940 33.997 31.823 0.390 0.000 1.022 4583 V HN 0.646 nan 8.190 nan 0.000 0.427 4584 L N 6.198 127.319 121.223 -0.169 0.000 2.356 4584 L HA 0.715 5.055 4.340 0.000 0.000 0.277 4584 L C -0.792 176.132 176.870 0.090 0.000 0.996 4584 L CA -0.055 54.591 54.840 -0.322 0.000 0.822 4584 L CB 1.645 43.102 42.059 -1.004 0.000 1.256 4584 L HN 0.677 nan 8.230 nan 0.000 0.413 4585 I N 3.100 123.784 120.570 0.190 0.000 2.433 4585 I HA 0.402 4.572 4.170 0.000 0.000 0.292 4585 I C 0.109 176.359 176.117 0.222 0.000 1.001 4585 I CA -0.671 60.745 61.300 0.195 0.000 1.119 4585 I CB 2.146 40.229 38.000 0.138 0.000 1.289 4585 I HN 0.613 nan 8.210 nan 0.000 0.438 4586 T N 1.921 116.578 114.554 0.173 0.000 2.910 4586 T HA 0.477 4.827 4.350 0.000 0.000 0.293 4586 T C 0.439 175.269 174.700 0.217 0.000 1.015 4586 T CA -0.708 61.479 62.100 0.146 0.000 1.094 4586 T CB 1.455 70.343 68.868 0.033 0.000 0.968 4586 T HN 0.727 nan 8.240 nan 0.000 0.521 4587 G N 2.891 111.891 108.800 0.333 0.000 2.380 4587 G HA2 0.498 4.458 3.960 0.000 0.000 0.262 4587 G HA3 0.498 4.458 3.960 0.000 0.000 0.262 4587 G C -2.722 172.317 174.900 0.232 0.000 1.243 4587 G CA -1.348 43.941 45.100 0.315 0.000 0.865 4587 G HN 0.570 nan 8.290 nan 0.000 0.513 4588 P HA 0.213 nan 4.420 nan 0.000 0.269 4588 P C 0.359 177.761 177.300 0.170 0.000 1.209 4588 P CA -0.036 63.145 63.100 0.135 0.000 0.776 4588 P CB 0.717 32.477 31.700 0.099 0.000 0.876 4589 A N 2.891 125.785 122.820 0.123 0.000 2.520 4589 A HA 0.080 4.400 4.320 0.000 0.000 0.235 4589 A C 0.615 178.289 177.584 0.150 0.000 1.065 4589 A CA 0.272 52.381 52.037 0.120 0.000 0.764 4589 A CB -0.742 18.297 19.000 0.066 0.000 1.002 4589 A HN 0.785 nan 8.150 nan 0.000 0.502 4590 D N -0.411 120.097 120.400 0.180 0.000 2.800 4590 D HA -0.148 4.492 4.640 0.000 0.000 0.232 4590 D C 0.293 176.720 176.300 0.211 0.000 1.137 4590 D CA 1.707 55.823 54.000 0.193 0.000 0.718 4590 D CB -2.153 38.728 40.800 0.136 0.000 1.084 4590 D HN 1.106 nan 8.370 nan 0.000 0.432 4591 T N -4.209 110.508 114.554 0.272 0.000 2.906 4591 T HA 0.587 4.937 4.350 0.000 0.000 0.295 4591 T C -2.379 172.473 174.700 0.254 0.000 1.075 4591 T CA -1.552 60.704 62.100 0.261 0.000 1.005 4591 T CB 3.341 72.427 68.868 0.363 0.000 1.136 4591 T HN -0.322 nan 8.240 nan 0.000 0.498 4592 P HA 0.080 nan 4.420 nan 0.000 0.252 4592 P C 0.015 177.237 177.300 -0.131 0.000 1.265 4592 P CA 0.349 63.280 63.100 -0.280 0.000 0.775 4592 P CB -0.446 30.964 31.700 -0.483 0.000 1.128 4593 Y N -0.249 120.258 120.300 0.345 0.000 2.449 4593 Y HA 0.399 4.949 4.550 0.000 0.000 0.254 4593 Y C 1.597 177.787 175.900 0.483 0.000 1.140 4593 Y CA -0.589 57.759 58.100 0.413 0.000 1.272 4593 Y CB -0.754 37.771 38.460 0.109 0.000 1.114 4593 Y HN -0.114 nan 8.280 nan 0.000 0.525 4594 A N 1.669 124.830 122.820 0.569 0.000 2.583 4594 A HA -0.059 4.261 4.320 0.000 0.000 0.249 4594 A C 0.939 178.698 177.584 0.292 0.000 1.035 4594 A CA 0.746 53.007 52.037 0.374 0.000 0.777 4594 A CB -0.518 18.657 19.000 0.292 0.000 0.942 4594 A HN 0.690 nan 8.150 nan 0.000 0.516 4595 N N -0.050 118.806 118.700 0.260 0.000 2.936 4595 N HA -0.169 4.571 4.740 0.000 0.000 0.236 4595 N C 0.610 176.340 175.510 0.366 0.000 0.930 4595 N CA 1.611 54.819 53.050 0.264 0.000 0.966 4595 N CB -1.708 36.852 38.487 0.122 0.000 1.090 4595 N HN 1.206 nan 8.380 nan 0.000 0.592 4596 G N -0.240 108.784 108.800 0.374 0.000 2.572 4596 G HA2 0.425 4.385 3.960 0.000 0.000 0.261 4596 G HA3 0.425 4.385 3.960 0.000 0.000 0.261 4596 G C -0.048 174.860 174.900 0.013 0.000 1.197 4596 G CA 0.101 45.333 45.100 0.220 0.000 0.870 4596 G HN 0.347 nan 8.290 nan 0.000 0.548 4597 C N 0.268 119.420 119.300 -0.248 0.000 2.319 4597 C HA 0.590 5.050 4.460 0.000 0.000 0.323 4597 C C -0.846 173.855 174.990 -0.482 0.000 1.277 4597 C CA -0.627 58.243 59.018 -0.247 0.000 1.517 4597 C CB -0.387 27.255 27.740 -0.164 0.000 2.206 4597 C HN 0.517 nan 8.230 nan 0.000 0.486 4598 F N 2.154 122.027 119.950 -0.128 0.000 2.477 4598 F HA 0.439 4.966 4.527 0.000 0.000 0.335 4598 F C 0.305 175.946 175.800 -0.265 0.000 1.130 4598 F CA -0.403 57.455 58.000 -0.236 0.000 0.948 4598 F CB 1.052 39.904 39.000 -0.247 0.000 1.154 4598 F HN 0.532 nan 8.300 nan 0.000 0.439 4599 E N 3.762 123.820 120.200 -0.236 0.000 2.191 4599 E HA 0.542 4.892 4.350 0.000 0.000 0.278 4599 E C -1.686 174.737 176.600 -0.295 0.000 0.972 4599 E CA -0.467 55.838 56.400 -0.158 0.000 0.804 4599 E CB 1.089 30.744 29.700 -0.076 0.000 1.110 4599 E HN 0.473 nan 8.360 nan 0.000 0.394 4600 F N 2.012 122.013 119.950 0.085 0.000 2.565 4600 F HA 0.313 4.840 4.527 0.000 0.000 0.313 4600 F C -0.132 175.780 175.800 0.187 0.000 1.091 4600 F CA -1.028 57.035 58.000 0.106 0.000 0.915 4600 F CB 1.825 40.889 39.000 0.108 0.000 1.208 4600 F HN 0.291 nan 8.300 nan 0.000 0.453 4601 D N 1.809 122.416 120.400 0.345 0.000 2.163 4601 D HA 0.617 5.257 4.640 0.000 0.000 0.248 4601 D C -0.827 175.738 176.300 0.442 0.000 1.035 4601 D CA -0.086 54.148 54.000 0.390 0.000 0.872 4601 D CB 2.293 43.219 40.800 0.210 0.000 1.183 4601 D HN 0.118 nan 8.370 nan 0.000 0.445 4602 V N 2.310 122.467 119.914 0.405 0.000 2.735 4602 V HA 0.391 4.511 4.120 0.000 0.000 0.310 4602 V C -1.216 174.899 176.094 0.034 0.000 1.061 4602 V CA -0.915 61.406 62.300 0.034 0.000 0.913 4602 V CB 1.908 33.564 31.823 -0.279 0.000 1.005 4602 V HN 0.452 nan 8.190 nan 0.000 0.428 4603 Y N 4.118 124.057 120.300 -0.603 0.000 2.386 4603 Y HA 0.689 5.239 4.550 0.000 0.000 0.334 4603 Y C -1.338 174.164 175.900 -0.663 0.000 1.002 4603 Y CA -1.608 56.213 58.100 -0.464 0.000 1.068 4603 Y CB 1.702 39.782 38.460 -0.634 0.000 1.203 4603 Y HN 0.536 nan 8.280 nan 0.000 0.443 4604 F N 8.308 127.679 119.950 -0.965 0.000 2.404 4604 F HA 0.443 4.970 4.527 0.000 0.000 0.358 4604 F C -1.870 173.255 175.800 -1.125 0.000 1.120 4604 F CA -2.153 55.258 58.000 -0.982 0.000 1.144 4604 F CB 0.718 39.163 39.000 -0.925 0.000 1.133 4604 F HN 0.368 nan 8.300 nan 0.000 0.495 4605 P HA -0.058 nan 4.420 nan 0.000 0.269 4605 P C 0.235 177.485 177.300 -0.084 0.000 1.217 4605 P CA -0.137 62.796 63.100 -0.279 0.000 0.783 4605 P CB 0.854 32.523 31.700 -0.052 0.000 0.898 4606 Q N 1.197 121.019 119.800 0.037 0.000 2.234 4606 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 4606 Q C 1.088 177.135 176.000 0.079 0.000 0.980 4606 Q CA 1.728 57.573 55.803 0.071 0.000 0.869 4606 Q CB -0.461 28.337 28.738 0.101 0.000 0.912 4606 Q HN 0.639 nan 8.270 nan 0.000 0.436 4607 D N -2.032 118.420 120.400 0.086 0.000 2.342 4607 D HA -0.096 4.544 4.640 0.000 0.000 0.221 4607 D C 0.063 176.436 176.300 0.120 0.000 1.101 4607 D CA -0.527 53.526 54.000 0.087 0.000 0.837 4607 D CB -0.663 40.179 40.800 0.069 0.000 0.938 4607 D HN 0.060 nan 8.370 nan 0.000 0.508 4608 Y N 2.653 122.964 120.300 0.018 0.000 2.610 4608 Y HA 0.149 4.699 4.550 0.000 0.000 0.332 4608 Y C -1.561 174.397 175.900 0.096 0.000 1.201 4608 Y CA -1.304 56.835 58.100 0.065 0.000 1.465 4608 Y CB 1.036 39.537 38.460 0.068 0.000 1.283 4608 Y HN -0.113 nan 8.280 nan 0.000 0.563 4609 P HA 0.119 nan 4.420 nan 0.000 0.258 4609 P C 0.559 177.873 177.300 0.023 0.000 1.416 4609 P CA 0.397 63.133 63.100 -0.607 0.000 0.927 4609 P CB 0.427 31.775 31.700 -0.587 0.000 1.444 4610 S N -1.096 114.632 115.700 0.047 0.000 2.382 4610 S HA -0.021 4.449 4.470 0.000 0.000 0.228 4610 S C 1.116 175.819 174.600 0.170 0.000 1.027 4610 S CA 0.910 59.175 58.200 0.109 0.000 0.991 4610 S CB -0.245 62.995 63.200 0.067 0.000 0.823 4610 S HN 0.222 nan 8.310 nan 0.000 0.469 4611 S N 1.650 117.411 115.700 0.102 0.000 2.578 4611 S HA 0.502 4.972 4.470 0.000 0.000 0.301 4611 S C -2.578 171.856 174.600 -0.277 0.000 1.091 4611 S CA -1.400 56.797 58.200 -0.005 0.000 1.032 4611 S CB 1.685 64.883 63.200 -0.003 0.000 1.064 4611 S HN 0.139 nan 8.310 nan 0.000 0.508 4612 P HA 0.326 nan 4.420 nan 0.000 0.274 4612 P C -2.836 174.067 177.300 -0.661 0.000 1.256 4612 P CA -1.654 60.615 63.100 -1.384 0.000 0.795 4612 P CB -0.878 30.190 31.700 -1.053 0.000 1.038 4613 P HA 0.129 nan 4.420 nan 0.000 0.269 4613 P C -0.548 176.445 177.300 -0.511 0.000 1.215 4613 P CA 0.152 62.814 63.100 -0.730 0.000 0.780 4613 P CB 0.166 31.371 31.700 -0.825 0.000 0.898 4614 L N 2.653 123.548 121.223 -0.546 0.000 2.289 4614 L HA 0.423 4.763 4.340 0.000 0.000 0.285 4614 L C -0.250 176.457 176.870 -0.272 0.000 1.049 4614 L CA -0.171 54.443 54.840 -0.378 0.000 0.804 4614 L CB 1.269 42.995 42.059 -0.555 0.000 1.195 4614 L HN 0.097 nan 8.230 nan 0.000 0.428 4615 V N 3.256 123.187 119.914 0.028 0.000 2.623 4615 V HA 0.507 4.627 4.120 0.000 0.000 0.304 4615 V C -0.702 175.529 176.094 0.228 0.000 1.054 4615 V CA -0.795 61.599 62.300 0.157 0.000 0.882 4615 V CB 2.134 34.008 31.823 0.086 0.000 1.002 4615 V HN 0.788 nan 8.190 nan 0.000 0.424 4616 N N 2.669 121.516 118.700 0.245 0.000 2.295 4616 N HA 0.613 5.353 4.740 0.000 0.000 0.293 4616 N C -1.194 174.323 175.510 0.011 0.000 1.040 4616 N CA -0.572 52.462 53.050 -0.027 0.000 0.840 4616 N CB 1.935 40.069 38.487 -0.589 0.000 1.468 4616 N HN 0.675 nan 8.380 nan 0.000 0.478 4617 L N 2.751 123.934 121.223 -0.066 0.000 2.313 4617 L HA 0.359 4.699 4.340 0.000 0.000 0.282 4617 L C 1.146 177.853 176.870 -0.271 0.000 1.092 4617 L CA 0.310 54.951 54.840 -0.331 0.000 0.831 4617 L CB 1.028 42.919 42.059 -0.279 0.000 1.159 4617 L HN 0.746 nan 8.230 nan 0.000 0.442 4618 E N 1.959 121.988 120.200 -0.286 0.000 2.140 4618 E HA -0.005 4.345 4.350 0.000 0.000 0.191 4618 E C 0.286 176.782 176.600 -0.174 0.000 0.973 4618 E CA 0.813 57.102 56.400 -0.185 0.000 0.829 4618 E CB 0.165 29.799 29.700 -0.110 0.000 0.781 4618 E HN 0.709 nan 8.360 nan 0.000 0.466 4619 T N 1.235 115.681 114.554 -0.180 0.000 3.842 4619 T HA 0.096 4.446 4.350 0.000 0.000 0.267 4619 T C 0.287 175.020 174.700 0.055 0.000 1.173 4619 T CA 0.682 62.730 62.100 -0.088 0.000 1.142 4619 T CB -0.178 68.613 68.868 -0.129 0.000 1.191 4619 T HN 0.268 nan 8.240 nan 0.000 0.895 4620 T N -1.728 112.768 114.554 -0.096 0.000 3.145 4620 T HA 0.425 4.775 4.350 0.000 0.000 0.281 4620 T C 1.429 175.826 174.700 -0.505 0.000 1.003 4620 T CA -0.021 62.029 62.100 -0.084 0.000 0.901 4620 T CB 0.153 69.001 68.868 -0.034 0.000 1.112 4620 T HN 0.649 nan 8.240 nan 0.000 0.535 4621 G N 1.304 109.496 108.800 -1.014 0.000 2.338 4621 G HA2 0.174 4.134 3.960 0.000 0.000 0.296 4621 G HA3 0.174 4.134 3.960 0.000 0.000 0.296 4621 G C 1.018 175.216 174.900 -1.170 0.000 1.040 4621 G CA 0.104 43.874 45.100 -2.215 0.000 1.004 4621 G HN 1.806 nan 8.290 nan 0.000 0.509 4622 G N 0.223 108.540 108.800 -0.804 0.000 2.323 4622 G HA2 -0.036 3.924 3.960 0.000 0.000 0.292 4622 G HA3 -0.036 3.924 3.960 0.000 0.000 0.292 4622 G C 0.802 175.396 174.900 -0.510 0.000 1.040 4622 G CA 1.073 45.805 45.100 -0.612 0.000 0.942 4622 G HN 2.321 nan 8.290 nan 0.000 0.506 4623 H N -2.478 116.447 119.070 -0.243 0.000 3.641 4623 H HA -0.297 4.259 4.556 0.000 0.000 0.193 4623 H C 2.110 177.342 175.328 -0.160 0.000 1.013 4623 H CA 2.153 58.105 56.048 -0.161 0.000 1.212 4623 H CB -1.953 27.748 29.762 -0.100 0.000 1.089 4623 H HN 1.327 nan 8.280 nan 0.000 0.339 4624 S N -0.527 115.085 115.700 -0.146 0.000 2.515 4624 S HA 0.226 4.696 4.470 0.000 0.000 0.231 4624 S C 0.979 175.502 174.600 -0.129 0.000 0.987 4624 S CA 0.597 58.735 58.200 -0.104 0.000 0.936 4624 S CB 0.485 63.642 63.200 -0.072 0.000 0.766 4624 S HN 0.154 nan 8.310 nan 0.000 0.528 4625 V N 2.248 122.036 119.914 -0.209 0.000 2.409 4625 V HA 0.504 4.624 4.120 0.000 0.000 0.291 4625 V C -0.063 175.927 176.094 -0.173 0.000 1.020 4625 V CA -0.927 61.205 62.300 -0.280 0.000 0.848 4625 V CB 1.290 32.774 31.823 -0.566 0.000 0.990 4625 V HN 0.282 nan 8.190 nan 0.000 0.430 4626 R N 3.488 123.905 120.500 -0.139 0.000 2.308 4626 R HA 0.339 4.679 4.340 0.000 0.000 0.325 4626 R C 0.237 176.533 176.300 -0.008 0.000 1.161 4626 R CA 0.032 56.120 56.100 -0.020 0.000 1.022 4626 R CB -0.295 30.000 30.300 -0.008 0.000 1.091 4626 R HN 0.646 nan 8.270 nan 0.000 0.497 4627 F N 1.592 121.613 119.950 0.118 0.000 2.558 4627 F HA 0.129 4.656 4.527 0.000 0.000 0.298 4627 F C 0.967 176.947 175.800 0.301 0.000 1.119 4627 F CA 0.685 58.805 58.000 0.201 0.000 1.451 4627 F CB 0.364 39.513 39.000 0.247 0.000 1.091 4627 F HN 0.529 nan 8.300 nan 0.000 0.563 4628 N N -1.445 117.511 118.700 0.426 0.000 3.043 4628 N HA 0.096 4.836 4.740 0.000 0.000 0.243 4628 N C -2.510 173.161 175.510 0.269 0.000 1.347 4628 N CA -1.137 52.143 53.050 0.384 0.000 0.896 4628 N CB 1.752 40.373 38.487 0.224 0.000 1.501 4628 N HN -0.398 nan 8.380 nan 0.000 0.504 4629 P HA -0.009 nan 4.420 nan 0.000 0.217 4629 P C 0.135 177.476 177.300 0.068 0.000 1.148 4629 P CA 1.551 64.706 63.100 0.091 0.000 0.828 4629 P CB 0.175 31.847 31.700 -0.046 0.000 0.783 4630 N N -1.438 117.191 118.700 -0.117 0.000 2.322 4630 N HA 0.119 4.859 4.740 0.000 0.000 0.194 4630 N C -0.141 175.285 175.510 -0.140 0.000 1.126 4630 N CA 0.299 53.155 53.050 -0.324 0.000 0.845 4630 N CB -0.045 38.104 38.487 -0.562 0.000 0.976 4630 N HN 0.135 nan 8.380 nan 0.000 0.475 4631 L N 1.291 122.560 121.223 0.077 0.000 2.388 4631 L HA 0.362 4.702 4.340 0.000 0.000 0.267 4631 L C -0.899 176.155 176.870 0.308 0.000 0.995 4631 L CA -0.894 54.027 54.840 0.135 0.000 0.864 4631 L CB 0.565 42.708 42.059 0.139 0.000 1.216 4631 L HN 0.014 nan 8.230 nan 0.000 0.430 4632 Y N 1.391 121.714 120.300 0.039 0.000 2.357 4632 Y HA 0.052 4.602 4.550 0.000 0.000 0.340 4632 Y C 1.559 177.477 175.900 0.031 0.000 1.260 4632 Y CA -0.592 57.528 58.100 0.033 0.000 1.425 4632 Y CB 0.509 38.980 38.460 0.017 0.000 1.326 4632 Y HN 0.486 nan 8.280 nan 0.000 0.580 4633 N N 0.837 119.618 118.700 0.135 0.000 2.192 4633 N HA -0.204 4.536 4.740 0.000 0.000 0.188 4633 N C 0.867 176.435 175.510 0.096 0.000 1.013 4633 N CA 1.685 54.779 53.050 0.074 0.000 0.863 4633 N CB -0.181 38.306 38.487 -0.000 0.000 0.990 4633 N HN 0.630 nan 8.380 nan 0.000 0.430 4634 D N -1.831 118.581 120.400 0.020 0.000 2.349 4634 D HA 0.136 4.776 4.640 0.000 0.000 0.224 4634 D C 1.249 177.532 176.300 -0.029 0.000 1.029 4634 D CA 0.677 54.577 54.000 -0.167 0.000 0.879 4634 D CB -0.180 40.523 40.800 -0.161 0.000 0.906 4634 D HN 0.243 nan 8.370 nan 0.000 0.528 4635 G N -0.031 108.793 108.800 0.039 0.000 2.201 4635 G HA2 -0.267 3.693 3.960 0.000 0.000 0.212 4635 G HA3 -0.267 3.693 3.960 0.000 0.000 0.212 4635 G C 0.166 175.031 174.900 -0.057 0.000 0.994 4635 G CA -0.085 44.983 45.100 -0.054 0.000 0.644 4635 G HN 0.516 nan 8.290 nan 0.000 0.508 4636 K N 1.226 121.614 120.400 -0.020 0.000 2.412 4636 K HA 0.435 4.755 4.320 0.000 0.000 0.281 4636 K C 0.074 176.580 176.600 -0.156 0.000 1.027 4636 K CA -0.103 56.119 56.287 -0.108 0.000 0.989 4636 K CB 0.592 32.974 32.500 -0.197 0.000 0.935 4636 K HN 0.056 nan 8.250 nan 0.000 0.475 4637 V N 5.301 125.151 119.914 -0.106 0.000 2.370 4637 V HA 0.159 4.279 4.120 0.000 0.000 0.279 4637 V C -0.230 175.755 176.094 -0.182 0.000 1.029 4637 V CA -0.893 61.345 62.300 -0.103 0.000 0.870 4637 V CB 1.126 32.947 31.823 -0.003 0.000 0.984 4637 V HN 0.836 nan 8.190 nan 0.000 0.451 4638 C N 7.366 126.500 119.300 -0.277 0.000 2.225 4638 C HA 0.713 5.173 4.460 0.000 0.000 0.323 4638 C C 0.024 174.801 174.990 -0.355 0.000 1.164 4638 C CA -0.636 58.213 59.018 -0.281 0.000 1.565 4638 C CB -1.280 26.230 27.740 -0.384 0.000 2.124 4638 C HN 0.729 nan 8.230 nan 0.000 0.461 4639 L N 2.717 123.853 121.223 -0.145 0.000 2.422 4639 L HA 0.394 4.734 4.340 0.000 0.000 0.264 4639 L C 1.299 178.207 176.870 0.063 0.000 0.984 4639 L CA -0.192 54.579 54.840 -0.115 0.000 0.819 4639 L CB 2.315 44.306 42.059 -0.113 0.000 1.330 4639 L HN 0.645 nan 8.230 nan 0.000 0.410 4640 S N 1.646 117.413 115.700 0.112 0.000 2.368 4640 S HA -0.171 4.299 4.470 0.000 0.000 0.225 4640 S C 1.646 176.326 174.600 0.133 0.000 1.030 4640 S CA 1.022 59.309 58.200 0.145 0.000 0.999 4640 S CB -0.293 62.989 63.200 0.136 0.000 0.844 4640 S HN 0.696 nan 8.310 nan 0.000 0.459 4641 I N 0.604 121.246 120.570 0.120 0.000 2.530 4641 I HA -0.019 4.151 4.170 0.000 0.000 0.257 4641 I C 1.448 177.733 176.117 0.280 0.000 1.179 4641 I CA 1.182 62.603 61.300 0.202 0.000 1.440 4641 I CB -0.014 38.087 38.000 0.169 0.000 1.087 4641 I HN 0.321 nan 8.210 nan 0.000 0.440 4642 L N 0.487 121.791 121.223 0.135 0.000 2.640 4642 L HA 0.150 4.490 4.340 0.000 0.000 0.230 4642 L C 0.243 177.138 176.870 0.041 0.000 1.123 4642 L CA -0.038 54.829 54.840 0.046 0.000 0.900 4642 L CB -0.192 41.857 42.059 -0.017 0.000 1.146 4642 L HN 0.265 nan 8.230 nan 0.000 0.484 4643 N N 0.152 118.915 118.700 0.106 0.000 2.735 4643 N HA -0.175 4.565 4.740 0.000 0.000 0.248 4643 N C 0.756 176.310 175.510 0.073 0.000 1.083 4643 N CA 1.415 54.522 53.050 0.095 0.000 0.703 4643 N CB -1.667 36.872 38.487 0.086 0.000 1.005 4643 N HN 0.491 nan 8.380 nan 0.000 0.550 4644 T N -4.799 109.807 114.554 0.087 0.000 3.200 4644 T HA 0.273 4.623 4.350 0.000 0.000 0.284 4644 T C 0.122 174.951 174.700 0.214 0.000 1.009 4644 T CA -0.449 61.702 62.100 0.084 0.000 0.907 4644 T CB 0.583 69.457 68.868 0.008 0.000 1.120 4644 T HN 0.398 nan 8.240 nan 0.000 0.534 4645 W N 2.565 123.817 121.300 -0.081 0.000 3.146 4645 W HA 0.306 4.966 4.660 0.000 0.000 0.319 4645 W C -0.954 175.504 176.519 -0.102 0.000 1.258 4645 W CA -0.981 56.283 57.345 -0.135 0.000 1.189 4645 W CB 1.325 30.647 29.460 -0.230 0.000 1.412 4645 W HN 0.315 nan 8.180 nan 0.000 0.567 4646 H N 1.505 120.350 119.070 -0.376 0.000 2.836 4646 H HA 0.557 5.113 4.556 0.000 0.000 0.368 4646 H C -0.041 175.240 175.328 -0.080 0.000 1.164 4646 H CA 0.911 56.798 56.048 -0.269 0.000 1.425 4646 H CB 1.209 30.721 29.762 -0.417 0.000 1.414 4646 H HN 0.547 nan 8.280 nan 0.000 0.614 4647 G N -0.905 107.976 108.800 0.136 0.000 2.340 4647 G HA2 0.422 4.382 3.960 0.000 0.000 0.298 4647 G HA3 0.422 4.382 3.960 0.000 0.000 0.298 4647 G C -0.821 174.134 174.900 0.091 0.000 1.498 4647 G CA -0.485 44.695 45.100 0.134 0.000 0.847 4647 G HN 0.835 nan 8.290 nan 0.000 0.594 4648 R N 0.410 120.956 120.500 0.076 0.000 2.679 4648 R HA 0.575 4.915 4.340 0.000 0.000 0.268 4648 R C -1.097 175.228 176.300 0.042 0.000 1.044 4648 R CA 0.048 56.177 56.100 0.048 0.000 1.105 4648 R CB -0.913 29.410 30.300 0.038 0.000 0.989 4648 R HN 0.448 nan 8.270 nan 0.000 0.447 4649 P HA -0.202 nan 4.420 nan 0.000 0.223 4649 P C 0.833 178.144 177.300 0.019 0.000 1.144 4649 P CA 1.342 64.459 63.100 0.028 0.000 0.783 4649 P CB 0.456 32.166 31.700 0.018 0.000 0.771 4650 E N 0.251 120.458 120.200 0.012 0.000 2.442 4650 E HA -0.106 4.244 4.350 0.000 0.000 0.195 4650 E C 1.075 177.676 176.600 0.002 0.000 1.030 4650 E CA 0.819 57.217 56.400 -0.004 0.000 0.869 4650 E CB -0.568 29.126 29.700 -0.010 0.000 0.857 4650 E HN 0.327 nan 8.360 nan 0.000 0.505 4651 E N 0.671 120.887 120.200 0.026 0.000 2.478 4651 E HA 0.056 4.406 4.350 0.000 0.000 0.194 4651 E C 0.320 176.958 176.600 0.065 0.000 1.045 4651 E CA 0.050 56.474 56.400 0.040 0.000 0.868 4651 E CB 0.395 30.129 29.700 0.056 0.000 0.885 4651 E HN 0.084 nan 8.360 nan 0.000 0.505 4652 K N 0.430 120.871 120.400 0.068 0.000 2.179 4652 K HA 0.087 4.407 4.320 0.000 0.000 0.238 4652 K C 0.001 176.688 176.600 0.144 0.000 1.033 4652 K CA -0.596 55.761 56.287 0.116 0.000 0.926 4652 K CB 0.448 33.011 32.500 0.106 0.000 1.151 4652 K HN 0.100 nan 8.250 nan 0.000 0.492 4653 W N 2.943 124.258 121.300 0.024 0.000 2.381 4653 W HA -0.036 4.625 4.660 0.000 0.000 0.321 4653 W C -0.377 176.147 176.519 0.009 0.000 1.407 4653 W CA 0.192 57.552 57.345 0.025 0.000 1.274 4653 W CB 0.261 29.744 29.460 0.037 0.000 1.310 4653 W HN 0.345 nan 8.180 nan 0.000 0.551 4654 N N 7.860 126.141 118.700 -0.699 0.000 2.511 4654 N HA 0.215 4.956 4.740 0.000 0.000 0.249 4654 N C -1.861 173.158 175.510 -0.819 0.000 0.971 4654 N CA -2.041 50.673 53.050 -0.559 0.000 0.938 4654 N CB 1.761 40.036 38.487 -0.354 0.000 1.131 4654 N HN 0.123 nan 8.380 nan 0.000 0.505 4655 P HA -0.138 nan 4.420 nan 0.000 0.218 4655 P C 1.225 178.359 177.300 -0.276 0.000 1.148 4655 P CA 1.714 64.644 63.100 -0.283 0.000 0.822 4655 P CB 0.415 32.083 31.700 -0.054 0.000 0.784 4656 Q N -0.433 119.224 119.800 -0.239 0.000 1.994 4656 Q HA -0.112 4.228 4.340 0.000 0.000 0.198 4656 Q C 2.089 177.967 176.000 -0.204 0.000 0.976 4656 Q CA 2.456 58.152 55.803 -0.178 0.000 0.828 4656 Q CB -2.158 26.503 28.738 -0.128 0.000 0.894 4656 Q HN 0.433 nan 8.270 nan 0.000 0.432 4657 T N -3.062 111.339 114.554 -0.254 0.000 3.014 4657 T HA 0.257 4.607 4.350 0.000 0.000 0.250 4657 T C 1.019 175.554 174.700 -0.274 0.000 1.060 4657 T CA 0.508 62.479 62.100 -0.215 0.000 1.040 4657 T CB 0.285 69.054 68.868 -0.164 0.000 0.971 4657 T HN 0.309 nan 8.240 nan 0.000 0.497 4658 S N 2.540 117.940 115.700 -0.500 0.000 2.592 4658 S HA 0.588 5.059 4.470 0.000 0.000 0.271 4658 S C 0.236 174.627 174.600 -0.348 0.000 1.326 4658 S CA -0.656 57.185 58.200 -0.597 0.000 1.024 4658 S CB 1.031 63.435 63.200 -1.326 0.000 0.921 4658 S HN 0.803 nan 8.310 nan 0.000 0.527 4659 S N 0.867 116.558 115.700 -0.015 0.000 2.627 4659 S HA 0.548 5.018 4.470 0.000 0.000 0.283 4659 S C 0.263 175.174 174.600 0.518 0.000 1.127 4659 S CA -0.781 57.598 58.200 0.299 0.000 0.863 4659 S CB 0.567 63.870 63.200 0.172 0.000 1.121 4659 S HN 0.474 nan 8.310 nan 0.000 0.479 4660 F N 1.200 121.435 119.950 0.475 0.000 2.216 4660 F HA 0.015 4.542 4.527 0.000 0.000 0.300 4660 F C 1.740 177.659 175.800 0.199 0.000 1.085 4660 F CA 1.369 59.584 58.000 0.358 0.000 1.326 4660 F CB -0.484 38.766 39.000 0.417 0.000 1.027 4660 F HN 0.629 nan 8.300 nan 0.000 0.497 4661 L N 0.645 121.918 121.223 0.085 0.000 2.043 4661 L HA -0.271 4.069 4.340 0.000 0.000 0.212 4661 L C 2.296 179.086 176.870 -0.133 0.000 1.075 4661 L CA 1.994 56.790 54.840 -0.073 0.000 0.752 4661 L CB -0.933 41.133 42.059 0.012 0.000 0.891 4661 L HN 0.259 nan 8.230 nan 0.000 0.432 4662 Q N -1.454 118.320 119.800 -0.042 0.000 2.124 4662 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 4662 Q C 2.179 178.124 176.000 -0.091 0.000 0.977 4662 Q CA 1.759 57.534 55.803 -0.047 0.000 0.850 4662 Q CB -0.255 28.485 28.738 0.002 0.000 0.901 4662 Q HN 0.475 nan 8.270 nan 0.000 0.429 4663 V N 1.241 121.092 119.914 -0.106 0.000 2.287 4663 V HA -0.294 3.826 4.120 0.000 0.000 0.248 4663 V C 2.193 178.079 176.094 -0.346 0.000 1.053 4663 V CA 1.735 63.926 62.300 -0.182 0.000 1.027 4663 V CB -0.631 31.082 31.823 -0.183 0.000 0.646 4663 V HN 0.362 nan 8.190 nan 0.000 0.447 4664 L N -0.343 120.564 121.223 -0.526 0.000 2.042 4664 L HA -0.173 4.167 4.340 0.000 0.000 0.210 4664 L C 2.463 179.158 176.870 -0.292 0.000 1.076 4664 L CA 1.250 55.811 54.840 -0.464 0.000 0.749 4664 L CB -0.821 40.961 42.059 -0.462 0.000 0.893 4664 L HN 0.207 nan 8.230 nan 0.000 0.432 4665 V N -0.858 118.926 119.914 -0.217 0.000 2.490 4665 V HA -0.236 3.884 4.120 0.000 0.000 0.250 4665 V C 2.527 178.535 176.094 -0.144 0.000 1.061 4665 V CA 1.916 64.126 62.300 -0.150 0.000 1.064 4665 V CB -0.335 31.425 31.823 -0.106 0.000 0.670 4665 V HN 0.390 nan 8.190 nan 0.000 0.461 4666 S N -0.103 115.504 115.700 -0.153 0.000 2.383 4666 S HA -0.138 4.333 4.470 0.000 0.000 0.227 4666 S C 2.042 176.534 174.600 -0.180 0.000 1.026 4666 S CA 1.301 59.418 58.200 -0.139 0.000 0.981 4666 S CB -0.154 62.977 63.200 -0.115 0.000 0.818 4666 S HN 0.402 nan 8.310 nan 0.000 0.472 4667 V N 2.107 121.878 119.914 -0.238 0.000 2.287 4667 V HA -0.254 3.866 4.120 0.000 0.000 0.248 4667 V C 2.528 178.478 176.094 -0.240 0.000 1.053 4667 V CA 1.752 63.884 62.300 -0.280 0.000 1.027 4667 V CB -0.778 30.798 31.823 -0.412 0.000 0.646 4667 V HN 0.492 nan 8.190 nan 0.000 0.447 4668 Q N -0.315 119.363 119.800 -0.203 0.000 2.050 4668 Q HA -0.169 4.172 4.340 0.000 0.000 0.202 4668 Q C 2.487 178.416 176.000 -0.119 0.000 0.980 4668 Q CA 2.046 57.758 55.803 -0.152 0.000 0.840 4668 Q CB -0.229 28.441 28.738 -0.113 0.000 0.898 4668 Q HN 0.602 nan 8.270 nan 0.000 0.424 4669 S N 0.255 115.891 115.700 -0.107 0.000 2.395 4669 S HA 0.038 4.508 4.470 0.000 0.000 0.225 4669 S C 1.797 176.354 174.600 -0.072 0.000 1.027 4669 S CA 0.750 58.907 58.200 -0.072 0.000 0.965 4669 S CB 0.150 63.313 63.200 -0.063 0.000 0.812 4669 S HN 0.239 nan 8.310 nan 0.000 0.482 4670 L N -0.363 120.796 121.223 -0.108 0.000 2.575 4670 L HA 0.365 4.705 4.340 0.000 0.000 0.228 4670 L C 1.624 178.406 176.870 -0.146 0.000 1.075 4670 L CA 0.345 55.118 54.840 -0.112 0.000 0.867 4670 L CB -0.079 41.902 42.059 -0.129 0.000 1.097 4670 L HN 0.228 nan 8.230 nan 0.000 0.485 4671 I N -0.872 119.586 120.570 -0.187 0.000 2.900 4671 I HA -0.028 4.142 4.170 0.000 0.000 0.251 4671 I C 0.483 176.443 176.117 -0.262 0.000 1.102 4671 I CA 0.148 61.312 61.300 -0.226 0.000 1.457 4671 I CB 0.391 38.230 38.000 -0.268 0.000 1.285 4671 I HN 0.010 nan 8.210 nan 0.000 0.459 4672 L N 3.721 124.735 121.223 -0.348 0.000 2.533 4672 L HA 0.156 4.497 4.340 0.000 0.000 0.239 4672 L C 0.062 176.883 176.870 -0.082 0.000 1.376 4672 L CA 0.153 54.692 54.840 -0.501 0.000 1.240 4672 L CB -1.182 40.571 42.059 -0.509 0.000 1.487 4672 L HN 0.005 nan 8.230 nan 0.000 0.419 4673 V N -1.588 118.373 119.914 0.079 0.000 3.093 4673 V HA 0.936 5.056 4.120 0.000 0.000 0.320 4673 V C 0.607 176.858 176.094 0.261 0.000 1.093 4673 V CA -1.268 61.122 62.300 0.150 0.000 1.016 4673 V CB 1.343 33.224 31.823 0.095 0.000 1.096 4673 V HN 0.367 nan 8.190 nan 0.000 0.452 4674 A N 0.757 123.693 122.820 0.193 0.000 2.407 4674 A HA 0.480 4.801 4.320 0.000 0.000 0.248 4674 A C 0.605 178.301 177.584 0.187 0.000 1.082 4674 A CA 0.301 52.445 52.037 0.178 0.000 0.785 4674 A CB -0.667 18.421 19.000 0.147 0.000 1.020 4674 A HN 1.377 nan 8.150 nan 0.000 0.489 4675 E N 0.314 120.617 120.200 0.171 0.000 2.252 4675 E HA -0.174 4.176 4.350 0.000 0.000 0.218 4675 E C -1.773 174.933 176.600 0.176 0.000 1.253 4675 E CA 0.498 57.018 56.400 0.200 0.000 0.705 4675 E CB -1.361 28.553 29.700 0.358 0.000 1.172 4675 E HN 0.674 nan 8.360 nan 0.000 0.369 4676 P HA -0.228 nan 4.420 nan 0.000 0.223 4676 P C 1.134 178.304 177.300 -0.218 0.000 1.144 4676 P CA 1.120 64.280 63.100 0.099 0.000 0.783 4676 P CB -0.064 31.832 31.700 0.326 0.000 0.771 4677 Y N 1.050 120.954 120.300 -0.659 0.000 2.139 4677 Y HA -0.233 4.317 4.550 0.000 0.000 0.282 4677 Y C 1.746 177.316 175.900 -0.550 0.000 1.179 4677 Y CA 1.732 59.198 58.100 -1.057 0.000 1.161 4677 Y CB -1.177 36.699 38.460 -0.972 0.000 0.970 4677 Y HN -0.217 nan 8.280 nan 0.000 0.511 4678 F N 0.066 119.936 119.950 -0.134 0.000 2.802 4678 F HA -0.010 4.518 4.527 0.000 0.000 0.300 4678 F C 1.716 177.454 175.800 -0.104 0.000 1.168 4678 F CA 0.554 58.492 58.000 -0.104 0.000 1.433 4678 F CB -0.759 38.269 39.000 0.048 0.000 1.115 4678 F HN 0.074 nan 8.300 nan 0.000 0.582 4679 N N 0.346 119.037 118.700 -0.014 0.000 2.453 4679 N HA -0.127 4.613 4.740 0.000 0.000 0.183 4679 N C 0.586 176.087 175.510 -0.015 0.000 1.041 4679 N CA 0.432 53.475 53.050 -0.012 0.000 0.900 4679 N CB -0.256 38.189 38.487 -0.070 0.000 0.961 4679 N HN 0.155 nan 8.380 nan 0.000 0.443 4680 E N 1.312 121.392 120.200 -0.200 0.000 2.324 4680 E HA 0.133 4.483 4.350 0.000 0.000 0.271 4680 E C -2.464 174.039 176.600 -0.161 0.000 1.028 4680 E CA -2.106 54.113 56.400 -0.303 0.000 0.890 4680 E CB 0.499 29.636 29.700 -0.939 0.000 1.004 4680 E HN 0.035 nan 8.360 nan 0.000 0.431 4681 P HA 0.016 nan 4.420 nan 0.000 0.260 4681 P C 0.513 177.814 177.300 0.001 0.000 1.172 4681 P CA 1.380 64.509 63.100 0.049 0.000 0.760 4681 P CB 0.624 32.330 31.700 0.010 0.000 0.773 4682 G N 2.873 111.721 108.800 0.080 0.000 2.399 4682 G HA2 -0.358 3.602 3.960 0.000 0.000 0.216 4682 G HA3 -0.358 3.602 3.960 0.000 0.000 0.216 4682 G C 0.918 175.983 174.900 0.275 0.000 1.096 4682 G CA -0.227 44.964 45.100 0.152 0.000 0.650 4682 G HN 0.379 nan 8.290 nan 0.000 0.512 4683 Y N 1.976 122.285 120.300 0.015 0.000 2.403 4683 Y HA 0.176 4.726 4.550 0.000 0.000 0.291 4683 Y C 3.033 179.058 175.900 0.208 0.000 1.143 4683 Y CA 1.955 60.077 58.100 0.037 0.000 1.257 4683 Y CB -1.105 37.206 38.460 -0.249 0.000 0.984 4683 Y HN 0.687 nan 8.280 nan 0.000 0.550 4684 E N 0.535 120.916 120.200 0.301 0.000 2.273 4684 E HA -0.234 4.116 4.350 0.000 0.000 0.198 4684 E C 2.299 178.926 176.600 0.045 0.000 1.002 4684 E CA 1.592 58.082 56.400 0.150 0.000 0.828 4684 E CB -0.902 28.851 29.700 0.087 0.000 0.747 4684 E HN 0.427 nan 8.360 nan 0.000 0.491 4685 R N 0.131 120.688 120.500 0.095 0.000 2.148 4685 R HA -0.009 4.331 4.340 0.000 0.000 0.227 4685 R C 2.793 179.124 176.300 0.051 0.000 1.103 4685 R CA 1.227 57.358 56.100 0.052 0.000 0.983 4685 R CB -0.774 29.561 30.300 0.059 0.000 0.874 4685 R HN 0.683 nan 8.270 nan 0.000 0.451 4686 S N -0.048 115.731 115.700 0.131 0.000 2.489 4686 S HA 0.056 4.526 4.470 0.000 0.000 0.228 4686 S C 1.091 175.771 174.600 0.134 0.000 0.995 4686 S CA -0.058 58.245 58.200 0.173 0.000 0.934 4686 S CB -0.213 63.165 63.200 0.297 0.000 0.771 4686 S HN 0.346 nan 8.310 nan 0.000 0.522 4687 R N 1.014 121.450 120.500 -0.107 0.000 2.504 4687 R HA 0.212 4.553 4.340 0.000 0.000 0.291 4687 R C 1.280 177.477 176.300 -0.171 0.000 0.974 4687 R CA 1.082 56.900 56.100 -0.470 0.000 1.077 4687 R CB -0.195 29.597 30.300 -0.847 0.000 0.926 4687 R HN 0.408 nan 8.270 nan 0.000 0.407 4688 G N 2.282 111.031 108.800 -0.085 0.000 2.234 4688 G HA2 -0.299 3.661 3.960 0.000 0.000 0.235 4688 G HA3 -0.299 3.661 3.960 0.000 0.000 0.235 4688 G C 0.152 175.056 174.900 0.007 0.000 0.997 4688 G CA 0.286 45.366 45.100 -0.033 0.000 0.623 4688 G HN 0.774 nan 8.290 nan 0.000 0.514 4689 T N -1.090 113.481 114.554 0.028 0.000 2.922 4689 T HA 0.658 5.008 4.350 0.000 0.000 0.285 4689 T C -0.938 173.787 174.700 0.043 0.000 1.005 4689 T CA -0.981 61.139 62.100 0.034 0.000 1.061 4689 T CB 2.521 71.410 68.868 0.037 0.000 1.007 4689 T HN -0.071 nan 8.240 nan 0.000 0.502 4690 P HA -0.090 nan 4.420 nan 0.000 0.218 4690 P C 1.839 179.139 177.300 0.000 0.000 1.148 4690 P CA 0.850 63.958 63.100 0.013 0.000 0.822 4690 P CB -0.006 31.699 31.700 0.008 0.000 0.784 4691 S N -0.843 114.861 115.700 0.006 0.000 2.356 4691 S HA -0.104 4.367 4.470 0.000 0.000 0.223 4691 S C 2.164 176.760 174.600 -0.007 0.000 1.032 4691 S CA 1.751 59.945 58.200 -0.009 0.000 1.005 4691 S CB -1.422 61.777 63.200 -0.002 0.000 0.867 4691 S HN 0.196 nan 8.310 nan 0.000 0.449 4692 G N 0.550 109.398 108.800 0.079 0.000 2.480 4692 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 4692 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 4692 G C 1.535 176.519 174.900 0.141 0.000 1.200 4692 G CA 1.609 46.842 45.100 0.222 0.000 0.782 4692 G HN 0.550 nan 8.290 nan 0.000 0.554 4693 T N 0.427 115.054 114.554 0.122 0.000 2.635 4693 T HA -0.247 4.103 4.350 0.000 0.000 0.267 4693 T C 2.289 176.923 174.700 -0.110 0.000 1.040 4693 T CA 1.826 63.952 62.100 0.044 0.000 1.156 4693 T CB -0.353 68.531 68.868 0.027 0.000 0.863 4693 T HN 0.466 nan 8.240 nan 0.000 0.430 4694 Q N 0.345 120.065 119.800 -0.133 0.000 2.096 4694 Q HA -0.123 4.218 4.340 0.000 0.000 0.204 4694 Q C 2.437 178.275 176.000 -0.270 0.000 0.982 4694 Q CA 1.622 57.307 55.803 -0.195 0.000 0.850 4694 Q CB -0.181 28.476 28.738 -0.135 0.000 0.901 4694 Q HN 0.395 nan 8.270 nan 0.000 0.422 4695 S N -0.291 115.193 115.700 -0.359 0.000 2.406 4695 S HA -0.092 4.378 4.470 0.000 0.000 0.228 4695 S C 1.857 175.912 174.600 -0.909 0.000 1.020 4695 S CA 0.981 58.828 58.200 -0.587 0.000 0.965 4695 S CB -0.144 62.657 63.200 -0.666 0.000 0.798 4695 S HN 0.433 nan 8.310 nan 0.000 0.488 4696 S N 1.153 116.312 115.700 -0.902 0.000 2.387 4696 S HA -0.021 4.449 4.470 0.000 0.000 0.226 4696 S C 1.938 176.367 174.600 -0.285 0.000 1.026 4696 S CA 0.906 58.693 58.200 -0.689 0.000 0.972 4696 S CB -0.152 62.775 63.200 -0.455 0.000 0.814 4696 S HN 0.465 nan 8.310 nan 0.000 0.477 4697 R N 0.938 121.284 120.500 -0.256 0.000 2.073 4697 R HA -0.046 4.294 4.340 0.000 0.000 0.234 4697 R C 2.454 178.650 176.300 -0.173 0.000 1.134 4697 R CA 1.672 57.642 56.100 -0.216 0.000 0.952 4697 R CB -0.401 29.705 30.300 -0.323 0.000 0.850 4697 R HN 0.383 nan 8.270 nan 0.000 0.433 4698 E N -0.193 119.908 120.200 -0.166 0.000 2.085 4698 E HA -0.251 4.099 4.350 0.000 0.000 0.194 4698 E C 1.683 178.258 176.600 -0.042 0.000 0.994 4698 E CA 1.423 57.793 56.400 -0.050 0.000 0.801 4698 E CB -0.344 29.328 29.700 -0.047 0.000 0.743 4698 E HN 0.450 nan 8.360 nan 0.000 0.453 4699 Y N 1.738 121.919 120.300 -0.200 0.000 2.128 4699 Y HA -0.243 4.308 4.550 0.000 0.000 0.284 4699 Y C 2.009 177.793 175.900 -0.192 0.000 1.154 4699 Y CA 2.327 60.342 58.100 -0.142 0.000 1.149 4699 Y CB -0.116 38.296 38.460 -0.080 0.000 0.976 4699 Y HN 0.073 nan 8.280 nan 0.000 0.505 4700 D N -0.770 119.598 120.400 -0.054 0.000 2.117 4700 D HA -0.129 4.511 4.640 0.000 0.000 0.198 4700 D C 2.368 178.457 176.300 -0.351 0.000 0.982 4700 D CA 1.406 55.290 54.000 -0.192 0.000 0.828 4700 D CB -0.934 39.758 40.800 -0.180 0.000 0.967 4700 D HN 0.509 nan 8.370 nan 0.000 0.464 4701 G N 0.640 109.255 108.800 -0.309 0.000 2.469 4701 G HA2 -0.367 3.593 3.960 0.000 0.000 0.219 4701 G HA3 -0.367 3.593 3.960 0.000 0.000 0.219 4701 G C 1.668 176.131 174.900 -0.728 0.000 1.150 4701 G CA 1.225 46.109 45.100 -0.360 0.000 0.763 4701 G HN 0.276 nan 8.290 nan 0.000 0.561 4702 N N 0.218 118.325 118.700 -0.989 0.000 2.142 4702 N HA -0.083 4.657 4.740 0.000 0.000 0.186 4702 N C 2.105 177.328 175.510 -0.478 0.000 1.023 4702 N CA 0.911 53.424 53.050 -0.895 0.000 0.852 4702 N CB -0.150 37.955 38.487 -0.636 0.000 0.998 4702 N HN 0.185 nan 8.380 nan 0.000 0.424 4703 I N 0.915 121.218 120.570 -0.445 0.000 2.202 4703 I HA -0.162 4.008 4.170 0.000 0.000 0.242 4703 I C 2.199 178.210 176.117 -0.177 0.000 1.091 4703 I CA 1.075 62.202 61.300 -0.288 0.000 1.368 4703 I CB -1.172 36.639 38.000 -0.316 0.000 1.058 4703 I HN 0.234 nan 8.210 nan 0.000 0.410 4704 R N 0.832 121.114 120.500 -0.363 0.000 2.080 4704 R HA -0.261 4.079 4.340 0.000 0.000 0.236 4704 R C 2.305 178.618 176.300 0.023 0.000 1.137 4704 R CA 2.077 57.925 56.100 -0.421 0.000 0.943 4704 R CB -0.481 29.293 30.300 -0.876 0.000 0.846 4704 R HN 0.543 nan 8.270 nan 0.000 0.431 4705 Q N 0.318 120.110 119.800 -0.014 0.000 2.124 4705 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 4705 Q C 1.869 177.952 176.000 0.139 0.000 0.977 4705 Q CA 1.908 57.803 55.803 0.154 0.000 0.850 4705 Q CB -0.397 28.427 28.738 0.143 0.000 0.901 4705 Q HN 0.291 nan 8.270 nan 0.000 0.429 4706 A N 0.337 123.201 122.820 0.075 0.000 1.968 4706 A HA -0.086 4.234 4.320 0.000 0.000 0.217 4706 A C 2.265 180.090 177.584 0.402 0.000 1.169 4706 A CA 1.556 53.667 52.037 0.124 0.000 0.638 4706 A CB -0.969 17.929 19.000 -0.170 0.000 0.812 4706 A HN 0.474 nan 8.150 nan 0.000 0.446 4707 T N -0.219 114.634 114.554 0.498 0.000 2.708 4707 T HA -0.119 4.231 4.350 0.000 0.000 0.266 4707 T C 1.902 176.770 174.700 0.281 0.000 1.037 4707 T CA 1.714 64.140 62.100 0.544 0.000 1.146 4707 T CB -0.396 68.833 68.868 0.602 0.000 0.865 4707 T HN 0.155 nan 8.240 nan 0.000 0.435 4708 V N 1.641 121.700 119.914 0.243 0.000 2.343 4708 V HA -0.153 3.968 4.120 0.000 0.000 0.247 4708 V C 2.453 178.469 176.094 -0.131 0.000 1.051 4708 V CA 1.646 64.008 62.300 0.104 0.000 1.036 4708 V CB -0.538 31.400 31.823 0.192 0.000 0.654 4708 V HN 0.324 nan 8.190 nan 0.000 0.451 4709 K N -0.210 119.973 120.400 -0.361 0.000 1.973 4709 K HA -0.164 4.156 4.320 0.000 0.000 0.210 4709 K C 1.781 178.004 176.600 -0.628 0.000 1.045 4709 K CA 2.083 57.862 56.287 -0.847 0.000 0.937 4709 K CB -0.588 31.029 32.500 -1.472 0.000 0.721 4709 K HN 0.508 nan 8.250 nan 0.000 0.438 4710 W N 0.443 121.695 121.300 -0.081 0.000 2.630 4710 W HA 0.385 5.045 4.660 0.000 0.000 0.271 4710 W C 0.938 177.396 176.519 -0.102 0.000 1.244 4710 W CA -0.038 57.287 57.345 -0.034 0.000 1.353 4710 W CB -0.086 29.436 29.460 0.103 0.000 1.080 4710 W HN 0.117 nan 8.180 nan 0.000 0.594 4714 E N 0.496 120.575 120.200 -0.202 0.000 2.358 4714 E HA -0.021 4.329 4.350 0.000 0.000 0.195 4714 E C 1.515 178.113 176.600 -0.003 0.000 1.010 4714 E CA 0.476 56.825 56.400 -0.086 0.000 0.856 4714 E CB 0.113 29.801 29.700 -0.020 0.000 0.795 4714 E HN 0.537 nan 8.360 nan 0.000 0.504 4715 Q N 0.312 120.096 119.800 -0.027 0.000 2.049 4715 Q HA 0.006 4.346 4.340 0.000 0.000 0.198 4715 Q C 2.424 178.466 176.000 0.069 0.000 0.971 4715 Q CA 0.751 56.575 55.803 0.035 0.000 0.833 4715 Q CB -0.190 28.597 28.738 0.082 0.000 0.896 4715 Q HN 0.355 nan 8.270 nan 0.000 0.434 4716 I N 0.195 120.758 120.570 -0.011 0.000 2.286 4716 I HA -0.253 3.918 4.170 0.000 0.000 0.248 4716 I C 2.419 178.614 176.117 0.130 0.000 1.115 4716 I CA 1.087 62.437 61.300 0.083 0.000 1.392 4716 I CB -0.122 37.787 38.000 -0.151 0.000 1.065 4716 I HN 0.094 nan 8.210 nan 0.000 0.418 4717 R N 0.053 120.568 120.500 0.025 0.000 2.161 4717 R HA 0.002 4.342 4.340 0.000 0.000 0.213 4717 R C 0.488 176.821 176.300 0.055 0.000 1.055 4717 R CA 0.718 56.833 56.100 0.025 0.000 0.996 4717 R CB 0.045 30.330 30.300 -0.025 0.000 0.901 4717 R HN 0.166 nan 8.270 nan 0.000 0.456 4718 N N 0.113 118.847 118.700 0.057 0.000 2.651 4718 N HA 0.141 4.881 4.740 0.000 0.000 0.277 4718 N C -2.827 172.716 175.510 0.055 0.000 1.787 4718 N CA -1.473 51.610 53.050 0.055 0.000 0.818 4718 N CB 0.961 39.482 38.487 0.057 0.000 1.316 4718 N HN -0.081 nan 8.380 nan 0.000 0.503 4719 P HA 0.142 nan 4.420 nan 0.000 0.277 4719 P C 0.037 177.350 177.300 0.022 0.000 1.240 4719 P CA -0.216 62.908 63.100 0.040 0.000 0.798 4719 P CB 1.147 32.846 31.700 -0.001 0.000 0.979 4720 S N 2.580 118.306 115.700 0.043 0.000 2.558 4720 S HA 0.041 4.511 4.470 0.000 0.000 0.293 4720 S C -1.290 173.251 174.600 -0.097 0.000 1.292 4720 S CA -0.709 57.489 58.200 -0.003 0.000 1.063 4720 S CB -0.486 62.753 63.200 0.065 0.000 0.831 4720 S HN 0.259 nan 8.310 nan 0.000 0.499 4721 P HA -0.054 nan 4.420 nan 0.000 0.218 4721 P C 1.161 178.195 177.300 -0.444 0.000 1.146 4721 P CA 1.018 64.013 63.100 -0.175 0.000 0.813 4721 P CB -0.158 31.521 31.700 -0.035 0.000 0.778 4722 C N -2.968 115.821 119.300 -0.851 0.000 2.450 4722 C HA 0.030 4.491 4.460 0.000 0.000 0.279 4722 C C 1.831 176.368 174.990 -0.755 0.000 1.335 4722 C CA 0.490 58.830 59.018 -1.130 0.000 1.749 4722 C CB -1.832 25.109 27.740 -1.332 0.000 1.963 4722 C HN 0.137 nan 8.230 nan 0.000 0.501 4723 F N 0.221 120.049 119.950 -0.204 0.000 2.688 4723 F HA 0.151 4.678 4.527 0.000 0.000 0.310 4723 F C 2.048 177.757 175.800 -0.153 0.000 1.098 4723 F CA -0.106 57.804 58.000 -0.150 0.000 1.228 4723 F CB -0.598 38.328 39.000 -0.125 0.000 1.042 4723 F HN -0.046 nan 8.300 nan 0.000 0.557 4724 K N 0.987 121.364 120.400 -0.038 0.000 2.059 4724 K HA -0.262 4.058 4.320 0.000 0.000 0.212 4724 K C 2.096 178.585 176.600 -0.186 0.000 1.050 4724 K CA 2.302 58.489 56.287 -0.167 0.000 0.927 4724 K CB -0.553 31.837 32.500 -0.183 0.000 0.714 4724 K HN 0.603 nan 8.250 nan 0.000 0.447 4725 E N -0.627 119.528 120.200 -0.076 0.000 2.106 4725 E HA -0.121 4.229 4.350 0.000 0.000 0.192 4725 E C 1.969 178.568 176.600 -0.002 0.000 0.984 4725 E CA 1.419 57.806 56.400 -0.022 0.000 0.806 4725 E CB -0.066 29.636 29.700 0.003 0.000 0.750 4725 E HN 0.327 nan 8.360 nan 0.000 0.458 4726 V N 1.356 121.245 119.914 -0.042 0.000 2.261 4726 V HA -0.288 3.832 4.120 0.000 0.000 0.246 4726 V C 2.416 178.442 176.094 -0.114 0.000 1.047 4726 V CA 1.866 64.053 62.300 -0.188 0.000 1.015 4726 V CB -0.434 31.164 31.823 -0.375 0.000 0.642 4726 V HN 0.343 nan 8.190 nan 0.000 0.446 4727 I N -0.882 119.684 120.570 -0.007 0.000 2.179 4727 I HA -0.230 3.941 4.170 0.000 0.000 0.242 4727 I C 2.596 178.981 176.117 0.447 0.000 1.088 4727 I CA 1.525 62.933 61.300 0.180 0.000 1.357 4727 I CB -0.598 37.541 38.000 0.232 0.000 1.051 4727 I HN 0.346 nan 8.210 nan 0.000 0.409 4728 H N 1.240 120.425 119.070 0.193 0.000 2.321 4728 H HA -0.109 4.447 4.556 0.000 0.000 0.300 4728 H C 2.226 177.679 175.328 0.207 0.000 1.087 4728 H CA 1.283 57.454 56.048 0.205 0.000 1.319 4728 H CB -0.291 29.542 29.762 0.117 0.000 1.379 4728 H HN 0.219 nan 8.280 nan 0.000 0.501 4729 K N -0.656 119.893 120.400 0.248 0.000 2.057 4729 K HA -0.180 4.140 4.320 0.000 0.000 0.206 4729 K C 2.170 178.898 176.600 0.213 0.000 1.050 4729 K CA 1.374 57.771 56.287 0.183 0.000 0.935 4729 K CB -0.192 32.354 32.500 0.077 0.000 0.715 4729 K HN 0.364 nan 8.250 nan 0.000 0.439 4730 H N 0.073 119.167 119.070 0.040 0.000 2.289 4730 H HA -0.165 4.391 4.556 0.000 0.000 0.296 4730 H C 1.663 176.979 175.328 -0.020 0.000 1.091 4730 H CA 2.123 58.178 56.048 0.012 0.000 1.274 4730 H CB -0.174 29.439 29.762 -0.249 0.000 1.364 4730 H HN 0.089 nan 8.280 nan 0.000 0.490 4731 F N -0.941 119.086 119.950 0.128 0.000 2.259 4731 F HA -0.056 4.471 4.527 0.000 0.000 0.298 4731 F C 2.327 178.130 175.800 0.005 0.000 1.088 4731 F CA 1.099 59.099 58.000 -0.000 0.000 1.358 4731 F CB -0.954 38.094 39.000 0.080 0.000 1.040 4731 F HN 0.245 nan 8.300 nan 0.000 0.505 4732 Y N 0.549 120.933 120.300 0.141 0.000 2.114 4732 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 4732 Y C 2.133 178.061 175.900 0.047 0.000 1.143 4732 Y CA 1.646 59.789 58.100 0.071 0.000 1.135 4732 Y CB -0.538 37.959 38.460 0.062 0.000 0.980 4732 Y HN -0.032 nan 8.280 nan 0.000 0.499 4733 L N 0.163 121.490 121.223 0.173 0.000 2.083 4733 L HA -0.224 4.117 4.340 0.000 0.000 0.209 4733 L C 1.762 178.603 176.870 -0.049 0.000 1.083 4733 L CA 1.749 56.655 54.840 0.111 0.000 0.752 4733 L CB -0.369 41.875 42.059 0.308 0.000 0.899 4733 L HN 0.202 nan 8.230 nan 0.000 0.433 4734 K N -0.456 119.877 120.400 -0.110 0.000 2.372 4734 K HA 0.062 4.382 4.320 0.000 0.000 0.200 4734 K C 1.755 178.271 176.600 -0.139 0.000 1.022 4734 K CA -0.239 55.939 56.287 -0.182 0.000 1.125 4734 K CB 0.327 32.620 32.500 -0.346 0.000 0.855 4734 K HN 0.299 nan 8.250 nan 0.000 0.524 4735 R N 0.445 120.864 120.500 -0.134 0.000 2.113 4735 R HA -0.150 4.190 4.340 0.000 0.000 0.244 4735 R C 1.673 177.908 176.300 -0.107 0.000 1.142 4735 R CA 1.652 57.690 56.100 -0.103 0.000 0.953 4735 R CB -1.245 28.962 30.300 -0.155 0.000 0.860 4735 R HN -0.085 nan 8.270 nan 0.000 0.438 4736 V N 1.980 121.816 119.914 -0.130 0.000 2.261 4736 V HA -0.257 3.863 4.120 0.000 0.000 0.246 4736 V C 2.683 178.717 176.094 -0.100 0.000 1.047 4736 V CA 2.270 64.506 62.300 -0.106 0.000 1.015 4736 V CB -0.775 30.987 31.823 -0.102 0.000 0.642 4736 V HN 0.530 nan 8.190 nan 0.000 0.446 4737 E N -0.063 120.071 120.200 -0.110 0.000 2.097 4737 E HA -0.205 4.145 4.350 0.000 0.000 0.196 4737 E C 1.147 177.668 176.600 -0.132 0.000 1.000 4737 E CA 0.997 57.327 56.400 -0.117 0.000 0.804 4737 E CB -0.079 29.543 29.700 -0.131 0.000 0.740 4737 E HN 0.571 nan 8.360 nan 0.000 0.454 4741 Q N 0.496 120.162 119.800 -0.224 0.000 2.061 4741 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 4741 Q C 1.954 177.675 176.000 -0.465 0.000 0.984 4741 Q CA 2.650 58.202 55.803 -0.419 0.000 0.846 4741 Q CB -0.433 27.973 28.738 -0.555 0.000 0.902 4741 Q HN 0.712 nan 8.270 nan 0.000 0.421 4742 C N 1.473 120.593 119.300 -0.300 0.000 2.413 4742 C HA -0.108 4.352 4.460 0.000 0.000 0.276 4742 C C 2.528 177.522 174.990 0.006 0.000 1.248 4742 C CA 0.941 59.891 59.018 -0.114 0.000 1.742 4742 C CB -0.916 26.793 27.740 -0.053 0.000 2.017 4742 C HN 0.609 nan 8.230 nan 0.000 0.481 4743 E N 0.923 121.108 120.200 -0.025 0.000 2.077 4743 E HA -0.180 4.170 4.350 0.000 0.000 0.193 4743 E C 1.929 178.560 176.600 0.052 0.000 0.989 4743 E CA 1.179 57.586 56.400 0.012 0.000 0.800 4743 E CB -0.534 29.159 29.700 -0.011 0.000 0.746 4743 E HN 0.708 nan 8.360 nan 0.000 0.452 4744 E N -0.205 120.017 120.200 0.038 0.000 2.058 4744 E HA -0.185 4.165 4.350 0.000 0.000 0.194 4744 E C 1.957 178.719 176.600 0.270 0.000 0.997 4744 E CA 0.950 57.416 56.400 0.110 0.000 0.801 4744 E CB -0.170 29.576 29.700 0.078 0.000 0.746 4744 E HN 0.291 nan 8.360 nan 0.000 0.450 4745 W N 0.812 122.134 121.300 0.036 0.000 2.363 4745 W HA -0.070 4.590 4.660 0.000 0.000 0.296 4745 W C 2.040 178.586 176.519 0.045 0.000 1.212 4745 W CA 0.481 57.853 57.345 0.046 0.000 1.260 4745 W CB -0.784 28.705 29.460 0.047 0.000 1.131 4745 W HN 0.080 nan 8.180 nan 0.000 0.530 4746 I N 0.090 120.815 120.570 0.257 0.000 2.142 4746 I HA -0.319 3.851 4.170 0.000 0.000 0.240 4746 I C 2.598 178.780 176.117 0.108 0.000 1.078 4746 I CA 1.716 63.103 61.300 0.145 0.000 1.343 4746 I CB -1.103 36.951 38.000 0.091 0.000 1.046 4746 I HN -0.130 nan 8.210 nan 0.000 0.405 4747 A N 0.412 123.290 122.820 0.096 0.000 1.892 4747 A HA -0.357 3.963 4.320 0.000 0.000 0.218 4747 A C 2.011 179.630 177.584 0.058 0.000 1.188 4747 A CA 2.684 54.757 52.037 0.059 0.000 0.631 4747 A CB -0.943 18.088 19.000 0.053 0.000 0.822 4747 A HN 0.507 nan 8.150 nan 0.000 0.447 4748 D N -0.682 119.785 120.400 0.112 0.000 2.149 4748 D HA -0.056 4.584 4.640 0.000 0.000 0.201 4748 D C 1.717 178.119 176.300 0.170 0.000 0.972 4748 D CA 1.134 55.211 54.000 0.128 0.000 0.835 4748 D CB -0.184 40.722 40.800 0.177 0.000 0.966 4748 D HN 0.507 nan 8.370 nan 0.000 0.476 4749 I N 0.018 120.681 120.570 0.155 0.000 2.353 4749 I HA -0.183 3.987 4.170 0.000 0.000 0.248 4749 I C 2.326 178.543 176.117 0.167 0.000 1.119 4749 I CA 0.788 62.198 61.300 0.183 0.000 1.417 4749 I CB -0.275 37.802 38.000 0.128 0.000 1.078 4749 I HN 0.087 nan 8.210 nan 0.000 0.421 4750 Q N 0.379 120.225 119.800 0.077 0.000 2.224 4750 Q HA -0.207 4.133 4.340 0.000 0.000 0.203 4750 Q C 2.139 178.104 176.000 -0.058 0.000 0.970 4750 Q CA 0.886 56.703 55.803 0.023 0.000 0.865 4750 Q CB 0.005 28.749 28.738 0.009 0.000 0.922 4750 Q HN 0.525 nan 8.270 nan 0.000 0.445 4751 Q N -0.663 119.028 119.800 -0.181 0.000 2.242 4751 Q HA -0.198 4.143 4.340 0.000 0.000 0.211 4751 Q C -0.131 175.570 176.000 -0.499 0.000 0.992 4751 Q CA 1.405 56.935 55.803 -0.455 0.000 0.889 4751 Q CB 0.012 28.232 28.738 -0.864 0.000 0.913 4751 Q HN 0.339 nan 8.270 nan 0.000 0.422 4758 V N 0.599 120.507 119.914 -0.010 0.000 3.869 4758 V HA 0.386 4.506 4.120 0.000 0.000 0.310 4758 V C 1.582 177.668 176.094 -0.013 0.000 1.641 4758 V CA 0.967 63.251 62.300 -0.027 0.000 1.269 4758 V CB 0.846 32.638 31.823 -0.051 0.000 0.997 4758 V HN 0.940 nan 8.190 nan 0.000 0.435 4759 G N 0.542 109.349 108.800 0.012 0.000 2.448 4759 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 4759 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 4759 G C 1.312 176.214 174.900 0.002 0.000 1.127 4759 G CA 1.188 46.305 45.100 0.028 0.000 0.766 4759 G HN 0.529 nan 8.290 nan 0.000 0.552 4760 R N 0.781 121.269 120.500 -0.019 0.000 2.075 4760 R HA -0.018 4.322 4.340 0.000 0.000 0.232 4760 R C 1.861 178.126 176.300 -0.058 0.000 1.126 4760 R CA 1.537 57.619 56.100 -0.029 0.000 0.963 4760 R CB -0.698 29.581 30.300 -0.034 0.000 0.858 4760 R HN 0.416 nan 8.270 nan 0.000 0.435 4764 H N 1.699 120.693 119.070 -0.126 0.000 2.353 4764 H HA -0.079 4.477 4.556 0.000 0.000 0.300 4764 H C 1.796 177.091 175.328 -0.055 0.000 1.090 4764 H CA 2.172 58.144 56.048 -0.126 0.000 1.327 4764 H CB -0.049 29.591 29.762 -0.203 0.000 1.383 4764 H HN 0.379 nan 8.280 nan 0.000 0.508 4765 H N 0.060 119.194 119.070 0.107 0.000 2.326 4765 H HA -0.012 4.544 4.556 0.000 0.000 0.301 4765 H C 2.440 177.764 175.328 -0.007 0.000 1.081 4765 H CA 1.200 57.275 56.048 0.046 0.000 1.334 4765 H CB -0.732 29.046 29.762 0.027 0.000 1.385 4765 H HN 0.456 nan 8.280 nan 0.000 0.504 4766 A N 1.196 124.088 122.820 0.121 0.000 1.908 4766 A HA -0.120 4.200 4.320 0.000 0.000 0.218 4766 A C 2.683 180.256 177.584 -0.018 0.000 1.181 4766 A CA 1.993 54.064 52.037 0.056 0.000 0.627 4766 A CB -0.895 18.135 19.000 0.051 0.000 0.818 4766 A HN 0.449 nan 8.150 nan 0.000 0.445 4767 A N -0.324 122.457 122.820 -0.065 0.000 1.933 4767 A HA 0.194 4.514 4.320 0.000 0.000 0.218 4767 A C 2.477 179.936 177.584 -0.208 0.000 1.175 4767 A CA 2.008 53.965 52.037 -0.134 0.000 0.628 4767 A CB -0.894 18.003 19.000 -0.170 0.000 0.814 4767 A HN 0.996 nan 8.150 nan 0.000 0.444 4768 A N -0.496 122.191 122.820 -0.222 0.000 1.873 4768 A HA 0.021 4.341 4.320 0.000 0.000 0.215 4768 A C 2.082 179.343 177.584 -0.538 0.000 1.186 4768 A CA 1.599 53.421 52.037 -0.358 0.000 0.616 4768 A CB -0.694 18.240 19.000 -0.110 0.000 0.823 4768 A HN 0.626 nan 8.150 nan 0.000 0.442 4769 L N 0.068 121.199 121.223 -0.154 0.000 2.081 4769 L HA -0.195 4.145 4.340 0.000 0.000 0.212 4769 L C 2.176 178.999 176.870 -0.078 0.000 1.080 4769 L CA 2.287 57.119 54.840 -0.014 0.000 0.754 4769 L CB -0.537 41.588 42.059 0.109 0.000 0.893 4769 L HN 0.387 nan 8.230 nan 0.000 0.433 4770 K N -1.084 119.251 120.400 -0.109 0.000 2.057 4770 K HA -0.180 4.140 4.320 0.000 0.000 0.206 4770 K C 2.206 178.723 176.600 -0.138 0.000 1.050 4770 K CA 1.387 57.620 56.287 -0.090 0.000 0.935 4770 K CB -0.246 32.210 32.500 -0.073 0.000 0.715 4770 K HN 0.280 nan 8.250 nan 0.000 0.439 4771 R N 0.753 121.105 120.500 -0.247 0.000 2.097 4771 R HA -0.199 4.142 4.340 0.000 0.000 0.236 4771 R C 2.199 178.387 176.300 -0.187 0.000 1.135 4771 R CA 1.895 57.843 56.100 -0.254 0.000 0.934 4771 R CB -0.245 29.841 30.300 -0.357 0.000 0.846 4771 R HN 0.335 nan 8.270 nan 0.000 0.431 4772 H N -0.443 118.578 119.070 -0.082 0.000 2.353 4772 H HA -0.053 4.504 4.556 0.000 0.000 0.300 4772 H C 2.154 177.429 175.328 -0.088 0.000 1.090 4772 H CA 1.944 57.928 56.048 -0.107 0.000 1.327 4772 H CB -0.823 28.871 29.762 -0.113 0.000 1.383 4772 H HN 0.309 nan 8.280 nan 0.000 0.508 4773 T N 1.165 115.749 114.554 0.050 0.000 2.833 4773 T HA -0.067 4.283 4.350 0.000 0.000 0.269 4773 T C 2.302 176.987 174.700 -0.025 0.000 1.054 4773 T CA 1.153 63.258 62.100 0.007 0.000 1.135 4773 T CB -0.337 68.538 68.868 0.011 0.000 0.869 4773 T HN 0.487 nan 8.240 nan 0.000 0.466 4774 A N 1.074 123.873 122.820 -0.035 0.000 1.898 4774 A HA -0.122 4.198 4.320 0.000 0.000 0.216 4774 A C 2.284 179.842 177.584 -0.043 0.000 1.181 4774 A CA 1.691 53.703 52.037 -0.041 0.000 0.620 4774 A CB -0.590 18.381 19.000 -0.048 0.000 0.819 4774 A HN 0.399 nan 8.150 nan 0.000 0.442 4775 Q N -0.798 118.976 119.800 -0.043 0.000 2.083 4775 Q HA -0.041 4.299 4.340 0.000 0.000 0.198 4775 Q C 1.840 177.799 176.000 -0.067 0.000 0.969 4775 Q CA 1.319 57.091 55.803 -0.052 0.000 0.838 4775 Q CB -0.487 28.219 28.738 -0.053 0.000 0.900 4775 Q HN 0.468 nan 8.270 nan 0.000 0.436 4776 L N 1.206 122.385 121.223 -0.072 0.000 2.043 4776 L HA -0.217 4.123 4.340 0.000 0.000 0.212 4776 L C 2.259 179.074 176.870 -0.091 0.000 1.075 4776 L CA 2.385 57.163 54.840 -0.103 0.000 0.752 4776 L CB -0.640 41.356 42.059 -0.105 0.000 0.891 4776 L HN 0.386 nan 8.230 nan 0.000 0.432 4777 R N -0.943 119.517 120.500 -0.067 0.000 2.096 4777 R HA -0.157 4.183 4.340 0.000 0.000 0.235 4777 R C 1.906 178.173 176.300 -0.054 0.000 1.127 4777 R CA 1.641 57.706 56.100 -0.058 0.000 0.968 4777 R CB -0.904 29.367 30.300 -0.047 0.000 0.861 4777 R HN 0.475 nan 8.270 nan 0.000 0.440 4778 E N 0.791 120.959 120.200 -0.053 0.000 2.031 4778 E HA -0.155 4.195 4.350 0.000 0.000 0.193 4778 E C 2.000 178.566 176.600 -0.055 0.000 0.994 4778 E CA 1.141 57.513 56.400 -0.047 0.000 0.800 4778 E CB 0.008 29.682 29.700 -0.043 0.000 0.752 4778 E HN 0.386 nan 8.360 nan 0.000 0.447 4779 E N 0.786 120.942 120.200 -0.074 0.000 2.118 4779 E HA -0.169 4.181 4.350 0.000 0.000 0.195 4779 E C 2.292 178.837 176.600 -0.092 0.000 0.992 4779 E CA 0.753 57.097 56.400 -0.093 0.000 0.804 4779 E CB -0.234 29.389 29.700 -0.128 0.000 0.741 4779 E HN 0.319 nan 8.360 nan 0.000 0.458 4780 L N 0.030 121.203 121.223 -0.083 0.000 2.056 4780 L HA -0.156 4.184 4.340 0.000 0.000 0.207 4780 L C 2.560 179.412 176.870 -0.029 0.000 1.078 4780 L CA 0.488 55.294 54.840 -0.057 0.000 0.749 4780 L CB -0.407 41.614 42.059 -0.062 0.000 0.901 4780 L HN 0.126 nan 8.230 nan 0.000 0.433 4781 L N 0.268 121.472 121.223 -0.032 0.000 2.046 4781 L HA -0.216 4.124 4.340 0.000 0.000 0.208 4781 L C 2.531 179.402 176.870 0.002 0.000 1.077 4781 L CA 1.781 56.613 54.840 -0.013 0.000 0.747 4781 L CB -0.499 41.548 42.059 -0.020 0.000 0.896 4781 L HN 0.092 nan 8.230 nan 0.000 0.432 4782 K N -0.934 119.456 120.400 -0.016 0.000 2.211 4782 K HA -0.128 4.192 4.320 0.000 0.000 0.204 4782 K C 0.295 176.887 176.600 -0.012 0.000 1.047 4782 K CA 0.123 56.400 56.287 -0.017 0.000 0.935 4782 K CB -0.138 32.341 32.500 -0.034 0.000 0.728 4782 K HN 0.055 nan 8.250 nan 0.000 0.452 4783 L N 2.418 123.635 121.223 -0.010 0.000 2.628 4783 L HA -0.014 4.327 4.340 0.000 0.000 0.274 4783 L C -2.135 174.765 176.870 0.049 0.000 1.209 4783 L CA -1.076 53.761 54.840 -0.005 0.000 0.930 4783 L CB -0.035 42.065 42.059 0.068 0.000 1.183 4783 L HN 0.020 nan 8.230 nan 0.000 0.492 4784 P HA 0.027 nan 4.420 nan 0.000 0.269 4784 P C -0.571 176.641 177.300 -0.147 0.000 1.215 4784 P CA -0.526 62.554 63.100 -0.033 0.000 0.780 4784 P CB 0.432 32.120 31.700 -0.019 0.000 0.898 4785 C N 4.445 123.635 119.300 -0.183 0.000 2.627 4785 C HA 0.280 4.740 4.460 0.000 0.000 0.404 4785 C C -1.992 172.797 174.990 -0.336 0.000 1.340 4785 C CA -1.336 57.438 59.018 -0.406 0.000 1.758 4785 C CB -1.307 26.318 27.740 -0.191 0.000 2.501 4785 C HN 0.465 nan 8.230 nan 0.000 0.588 4786 P HA 0.290 nan 4.420 nan 0.000 0.271 4786 P C 0.604 177.822 177.300 -0.136 0.000 1.216 4786 P CA 0.488 63.454 63.100 -0.224 0.000 0.776 4786 P CB 0.541 32.114 31.700 -0.212 0.000 0.881 4787 E N 1.976 122.134 120.200 -0.070 0.000 2.028 4787 E HA -0.059 4.291 4.350 0.000 0.000 0.191 4787 E C 1.795 178.378 176.600 -0.027 0.000 0.988 4787 E CA 1.512 57.888 56.400 -0.041 0.000 0.799 4787 E CB -1.449 28.238 29.700 -0.022 0.000 0.755 4787 E HN 0.640 nan 8.360 nan 0.000 0.447 4788 G N -0.340 108.449 108.800 -0.018 0.000 3.530 4788 G HA2 0.478 4.438 3.960 0.000 0.000 0.269 4788 G HA3 0.478 4.438 3.960 0.000 0.000 0.269 4788 G C 0.283 175.183 174.900 0.001 0.000 1.314 4788 G CA 0.415 45.513 45.100 -0.003 0.000 1.441 4788 G HN 0.894 nan 8.290 nan 0.000 0.595 4789 L N -0.406 120.814 121.223 -0.005 0.000 2.334 4789 L HA 0.785 5.126 4.340 0.000 0.000 0.277 4789 L C -0.187 176.699 176.870 0.027 0.000 1.075 4789 L CA -0.839 54.010 54.840 0.015 0.000 0.804 4789 L CB 0.925 42.991 42.059 0.011 0.000 1.174 4789 L HN 0.150 nan 8.230 nan 0.000 0.438 4790 D N 0.000 120.424 120.400 0.039 0.000 6.856 4790 D HA 0.000 4.640 4.640 0.000 0.000 0.175 4790 D CA 0.000 54.023 54.000 0.038 0.000 0.868 4790 D CB 0.000 40.819 40.800 0.033 0.000 0.688 4790 D HN 0.000 nan 8.370 nan 0.000 0.683