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 3bze_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHSLKYFHTS VSRPGRGEPR FISVGYVDDT QFVRFDNDAA SPRMVPRAPW DATA SEQUENCE MEQEGSEYWD RETRSARDTA QIFRVNLRTL RGYYNQSEAG SHTLQWMHGc DATA SEQUENCE ELGPDRRFLR GYEQFAYDGK DYLTLNEDLR SWTAVDTAAQ ISEQKSNDAS DATA SEQUENCE EAEHQRAYLE DTcVEWLHKY LEKGKETLLH LEPPKTHVTH HPISDHEATL DATA SEQUENCE RcWALGFYPA EITLTWQQDG EGHTQDTELV ETRPAGDGTF QKWAAVVVPS DATA SEQUENCE GEEQRYTcHV QHEGLPEPVT LRW 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.264 174.600 -0.560 0.000 1.055 2 S CA 0.000 58.027 58.200 -0.288 0.000 1.107 2 S CB 0.000 63.085 63.200 -0.192 0.000 0.593 3 H N 0.908 119.978 119.070 0.000 0.000 3.016 3 H HA 0.777 5.346 4.556 0.023 0.000 0.362 3 H C -0.703 174.643 175.328 0.029 0.000 1.233 3 H CA -0.677 55.384 56.048 0.022 0.000 1.124 3 H CB 2.110 31.883 29.762 0.018 0.000 1.850 3 H HN 0.724 nan 8.280 nan 0.000 0.549 4 S N 1.203 117.026 115.700 0.205 0.000 2.564 4 S HA 0.563 5.048 4.470 0.025 0.000 0.274 4 S C -1.389 173.343 174.600 0.220 0.000 1.124 4 S CA -0.913 57.391 58.200 0.172 0.000 0.869 4 S CB 2.418 65.716 63.200 0.165 0.000 1.105 4 S HN 0.355 nan 8.310 nan 0.000 0.472 5 L N 1.916 123.273 121.223 0.222 0.000 2.377 5 L HA 0.626 4.981 4.340 0.025 0.000 0.270 5 L C -1.157 175.903 176.870 0.317 0.000 0.991 5 L CA -0.187 54.844 54.840 0.318 0.000 0.851 5 L CB 0.859 43.153 42.059 0.392 0.000 1.218 5 L HN 0.858 nan 8.230 nan 0.000 0.420 6 K N 4.073 124.643 120.400 0.282 0.000 2.318 6 K HA 0.629 4.963 4.320 0.025 0.000 0.249 6 K C -1.598 174.969 176.600 -0.055 0.000 0.942 6 K CA -0.792 55.563 56.287 0.114 0.000 0.808 6 K CB 2.204 34.729 32.500 0.042 0.000 1.189 6 K HN 0.232 nan 8.250 nan 0.000 0.428 7 Y N 0.419 120.409 120.300 -0.517 0.000 2.524 7 Y HA 0.490 5.060 4.550 0.033 0.000 0.344 7 Y C -0.875 174.283 175.900 -1.236 0.000 1.012 7 Y CA -1.000 56.700 58.100 -0.668 0.000 1.068 7 Y CB 1.572 39.638 38.460 -0.656 0.000 1.249 7 Y HN 0.409 nan 8.280 nan 0.000 0.468 8 F N 2.306 121.964 119.950 -0.485 0.000 2.539 8 F HA 0.410 4.958 4.527 0.036 0.000 0.328 8 F C -0.450 175.045 175.800 -0.507 0.000 1.148 8 F CA -0.908 56.856 58.000 -0.392 0.000 0.940 8 F CB 1.118 40.030 39.000 -0.147 0.000 1.194 8 F HN 0.399 nan 8.300 nan 0.000 0.438 9 H N 1.925 121.022 119.070 0.045 0.000 2.466 9 H HA 0.569 5.135 4.556 0.017 0.000 0.338 9 H C -0.720 174.631 175.328 0.038 0.000 1.091 9 H CA -0.620 55.417 56.048 -0.018 0.000 1.207 9 H CB 2.035 31.875 29.762 0.131 0.000 1.466 9 H HN 0.447 nan 8.280 nan 0.000 0.493 10 T N 1.828 116.324 114.554 -0.096 0.000 2.879 10 T HA 0.259 4.623 4.350 0.025 0.000 0.290 10 T C -0.200 174.466 174.700 -0.058 0.000 0.993 10 T CA -0.687 61.423 62.100 0.017 0.000 0.975 10 T CB 1.870 70.750 68.868 0.021 0.000 0.981 10 T HN 0.488 nan 8.240 nan 0.000 0.439 11 S N 2.419 118.244 115.700 0.208 0.000 2.561 11 S HA 0.714 5.199 4.470 0.025 0.000 0.303 11 S C -0.953 173.791 174.600 0.240 0.000 1.110 11 S CA -0.516 57.873 58.200 0.314 0.000 1.034 11 S CB 0.639 64.225 63.200 0.643 0.000 1.010 11 S HN 0.497 nan 8.310 nan 0.000 0.482 12 V N 4.941 124.968 119.914 0.188 0.000 2.444 12 V HA 0.511 4.646 4.120 0.025 0.000 0.294 12 V C 0.324 176.498 176.094 0.134 0.000 1.022 12 V CA -0.864 61.518 62.300 0.136 0.000 0.850 12 V CB 1.638 33.509 31.823 0.081 0.000 0.992 12 V HN 0.999 nan 8.190 nan 0.000 0.426 13 S N 4.905 120.685 115.700 0.134 0.000 2.593 13 S HA 0.616 5.100 4.470 0.025 0.000 0.269 13 S C -0.073 174.572 174.600 0.074 0.000 1.334 13 S CA -0.644 57.627 58.200 0.119 0.000 1.015 13 S CB 0.792 64.081 63.200 0.149 0.000 0.912 13 S HN 0.706 nan 8.310 nan 0.000 0.541 14 R N 1.730 122.270 120.500 0.066 0.000 2.734 14 R HA 0.321 4.675 4.340 0.025 0.000 0.268 14 R C -2.422 173.901 176.300 0.038 0.000 1.785 14 R CA -1.505 54.620 56.100 0.041 0.000 1.461 14 R CB 0.921 31.245 30.300 0.040 0.000 1.308 14 R HN 0.437 nan 8.270 nan 0.000 0.586 15 P HA -0.336 nan 4.420 nan 0.000 0.224 15 P C 1.273 178.589 177.300 0.026 0.000 1.153 15 P CA 2.175 65.295 63.100 0.035 0.000 0.947 15 P CB 0.308 32.025 31.700 0.028 0.000 0.790 16 G N -0.694 108.118 108.800 0.019 0.000 2.679 16 G HA2 -0.196 3.779 3.960 0.025 0.000 0.214 16 G HA3 -0.196 3.779 3.960 0.025 0.000 0.214 16 G C 0.607 175.518 174.900 0.018 0.000 1.315 16 G CA 0.293 45.402 45.100 0.016 0.000 0.836 16 G HN 0.148 nan 8.290 nan 0.000 0.580 17 R N 1.727 122.238 120.500 0.019 0.000 4.045 17 R HA 0.376 4.730 4.340 0.025 0.000 0.174 17 R C 1.425 177.742 176.300 0.028 0.000 1.805 17 R CA 0.553 56.665 56.100 0.021 0.000 1.368 17 R CB -0.812 29.499 30.300 0.019 0.000 1.362 17 R HN 0.622 nan 8.270 nan 0.000 0.777 18 G N 1.102 109.919 108.800 0.028 0.000 2.596 18 G HA2 -0.432 3.543 3.960 0.025 0.000 0.334 18 G HA3 -0.432 3.543 3.960 0.025 0.000 0.334 18 G C -0.133 174.794 174.900 0.045 0.000 1.351 18 G CA 0.220 45.339 45.100 0.032 0.000 0.965 18 G HN 0.671 nan 8.290 nan 0.000 0.533 19 E N 2.232 122.461 120.200 0.048 0.000 2.829 19 E HA 0.057 4.422 4.350 0.025 0.000 0.264 19 E C -1.571 175.081 176.600 0.087 0.000 0.922 19 E CA -0.255 56.184 56.400 0.065 0.000 0.960 19 E CB 0.241 29.978 29.700 0.062 0.000 0.918 19 E HN 0.341 nan 8.360 nan 0.000 0.497 20 P HA 0.029 nan 4.420 nan 0.000 0.275 20 P C -0.677 176.731 177.300 0.180 0.000 1.228 20 P CA -0.057 63.127 63.100 0.140 0.000 0.786 20 P CB 0.642 32.442 31.700 0.165 0.000 0.927 21 R N 1.886 122.482 120.500 0.161 0.000 2.590 21 R HA 0.296 4.651 4.340 0.025 0.000 0.274 21 R C -0.921 175.544 176.300 0.274 0.000 1.061 21 R CA 0.006 56.213 56.100 0.178 0.000 1.081 21 R CB -0.052 30.313 30.300 0.109 0.000 0.984 21 R HN 0.444 nan 8.270 nan 0.000 0.448 22 F N 5.426 125.474 119.950 0.163 0.000 2.547 22 F HA 0.541 5.080 4.527 0.019 0.000 0.316 22 F C -1.256 174.699 175.800 0.258 0.000 1.121 22 F CA -0.709 57.423 58.000 0.220 0.000 0.911 22 F CB 1.120 40.259 39.000 0.233 0.000 1.179 22 F HN 0.317 nan 8.300 nan 0.000 0.443 23 I N 4.014 124.378 120.570 -0.342 0.000 2.686 23 I HA 0.513 4.698 4.170 0.025 0.000 0.295 23 I C -1.010 174.987 176.117 -0.201 0.000 1.114 23 I CA -0.614 60.637 61.300 -0.081 0.000 1.038 23 I CB 2.536 40.512 38.000 -0.040 0.000 1.238 23 I HN 0.493 nan 8.210 nan 0.000 0.420 24 S N 3.953 119.722 115.700 0.115 0.000 2.548 24 S HA 0.722 5.207 4.470 0.025 0.000 0.276 24 S C -0.838 173.813 174.600 0.085 0.000 1.129 24 S CA -0.731 57.546 58.200 0.130 0.000 0.931 24 S CB 2.378 65.829 63.200 0.418 0.000 1.068 24 S HN 0.467 nan 8.310 nan 0.000 0.480 25 V N -0.202 119.716 119.914 0.008 0.000 2.789 25 V HA 1.045 5.180 4.120 0.025 0.000 0.311 25 V C 0.080 176.078 176.094 -0.159 0.000 1.073 25 V CA -0.711 61.557 62.300 -0.054 0.000 0.921 25 V CB 1.420 33.258 31.823 0.024 0.000 1.009 25 V HN 0.948 nan 8.190 nan 0.000 0.426 26 G N 2.104 110.577 108.800 -0.544 0.000 2.420 26 G HA2 0.734 4.709 3.960 0.025 0.000 0.331 26 G HA3 0.734 4.709 3.960 0.025 0.000 0.331 26 G C -1.957 172.636 174.900 -0.513 0.000 1.168 26 G CA -0.697 43.812 45.100 -0.985 0.000 0.936 26 G HN 0.678 nan 8.290 nan 0.000 0.479 27 Y N -0.262 120.050 120.300 0.021 0.000 2.524 27 Y HA 0.507 5.068 4.550 0.019 0.000 0.347 27 Y C -0.312 175.847 175.900 0.431 0.000 1.005 27 Y CA -0.782 57.537 58.100 0.365 0.000 1.025 27 Y CB 2.967 41.612 38.460 0.308 0.000 1.275 27 Y HN 0.369 nan 8.280 nan 0.000 0.460 28 V N 4.067 124.303 119.914 0.536 0.000 2.325 28 V HA 0.303 4.438 4.120 0.025 0.000 0.280 28 V C -0.380 175.952 176.094 0.396 0.000 1.016 28 V CA -0.667 61.824 62.300 0.319 0.000 0.818 28 V CB 0.514 32.416 31.823 0.131 0.000 1.019 28 V HN 0.994 nan 8.190 nan 0.000 0.434 29 D N 3.240 123.851 120.400 0.352 0.000 4.230 29 D HA -0.223 4.432 4.640 0.025 0.000 0.138 29 D C 0.596 177.095 176.300 0.332 0.000 0.772 29 D CA 1.859 56.039 54.000 0.300 0.000 1.136 29 D CB -0.400 40.589 40.800 0.314 0.000 0.547 29 D HN 0.642 nan 8.370 nan 0.000 0.537 30 D N 0.611 121.242 120.400 0.385 0.000 2.402 30 D HA 0.158 4.813 4.640 0.025 0.000 0.216 30 D C -0.278 176.471 176.300 0.748 0.000 1.128 30 D CA 0.442 54.712 54.000 0.448 0.000 0.833 30 D CB 0.402 41.325 40.800 0.206 0.000 0.971 30 D HN 0.075 nan 8.370 nan 0.000 0.503 31 T N 1.005 115.984 114.554 0.709 0.000 2.772 31 T HA 0.181 4.546 4.350 0.025 0.000 0.288 31 T C 0.025 174.929 174.700 0.340 0.000 0.994 31 T CA -0.547 61.878 62.100 0.541 0.000 0.951 31 T CB 2.356 71.511 68.868 0.479 0.000 0.933 31 T HN -0.068 nan 8.240 nan 0.000 0.447 32 Q N 2.630 122.379 119.800 -0.086 0.000 2.313 32 Q HA 0.252 4.607 4.340 0.025 0.000 0.266 32 Q C -0.122 175.764 176.000 -0.190 0.000 0.989 32 Q CA -0.168 55.232 55.803 -0.671 0.000 0.890 32 Q CB 0.307 28.531 28.738 -0.857 0.000 1.200 32 Q HN 0.828 nan 8.270 nan 0.000 0.396 33 F N 2.834 122.553 119.950 -0.384 0.000 2.746 33 F HA 0.321 4.855 4.527 0.011 0.000 0.313 33 F C -0.446 175.162 175.800 -0.320 0.000 1.095 33 F CA -0.354 57.394 58.000 -0.420 0.000 1.224 33 F CB 0.270 38.949 39.000 -0.534 0.000 1.060 33 F HN 0.192 nan 8.300 nan 0.000 0.584 34 V N -0.075 119.342 119.914 -0.828 0.000 3.226 34 V HA 0.913 5.048 4.120 0.025 0.000 0.304 34 V C -1.141 174.749 176.094 -0.339 0.000 1.336 34 V CA -1.065 60.941 62.300 -0.489 0.000 1.066 34 V CB 1.803 33.351 31.823 -0.459 0.000 1.087 34 V HN 0.625 nan 8.190 nan 0.000 0.451 35 R N 0.522 120.953 120.500 -0.115 0.000 2.709 35 R HA 0.805 5.160 4.340 0.025 0.000 0.270 35 R C -2.227 174.158 176.300 0.141 0.000 1.038 35 R CA -0.503 55.586 56.100 -0.018 0.000 0.872 35 R CB 1.158 31.412 30.300 -0.078 0.000 1.259 35 R HN 1.407 nan 8.270 nan 0.000 0.473 36 F N 1.426 121.398 119.950 0.036 0.000 2.581 36 F HA 0.633 5.178 4.527 0.030 0.000 0.311 36 F C -1.803 174.057 175.800 0.101 0.000 1.113 36 F CA -0.635 57.419 58.000 0.090 0.000 0.935 36 F CB 2.535 41.641 39.000 0.177 0.000 1.232 36 F HN 0.698 nan 8.300 nan 0.000 0.445 37 D N 4.801 124.845 120.400 -0.593 0.000 2.478 37 D HA 0.126 4.781 4.640 0.025 0.000 0.240 37 D C 0.044 176.025 176.300 -0.531 0.000 1.364 37 D CA -0.265 53.541 54.000 -0.324 0.000 0.987 37 D CB 0.872 41.572 40.800 -0.166 0.000 1.328 37 D HN 0.708 nan 8.370 nan 0.000 0.584 38 N N 2.342 120.878 118.700 -0.272 0.000 2.635 38 N HA -0.158 4.597 4.740 0.025 0.000 0.191 38 N C 0.270 175.739 175.510 -0.067 0.000 1.155 38 N CA 0.571 53.550 53.050 -0.119 0.000 0.927 38 N CB 0.318 38.937 38.487 0.220 0.000 0.976 38 N HN 0.295 nan 8.380 nan 0.000 0.448 39 D N -0.663 119.692 120.400 -0.075 0.000 2.469 39 D HA 0.329 4.984 4.640 0.025 0.000 0.215 39 D C -0.048 176.210 176.300 -0.070 0.000 1.154 39 D CA -0.157 53.817 54.000 -0.044 0.000 0.832 39 D CB 0.791 41.587 40.800 -0.007 0.000 1.008 39 D HN 0.357 nan 8.370 nan 0.000 0.506 40 A N -0.130 122.619 122.820 -0.117 0.000 2.298 40 A HA 0.696 5.031 4.320 0.025 0.000 0.302 40 A C 1.532 179.055 177.584 -0.103 0.000 1.177 40 A CA 0.320 52.291 52.037 -0.109 0.000 0.912 40 A CB 0.519 19.439 19.000 -0.133 0.000 1.331 40 A HN 0.032 nan 8.150 nan 0.000 0.504 41 A N -0.170 122.596 122.820 -0.090 0.000 1.869 41 A HA -0.036 4.299 4.320 0.025 0.000 0.218 41 A C 1.646 179.178 177.584 -0.087 0.000 1.203 41 A CA 2.428 54.418 52.037 -0.078 0.000 0.638 41 A CB -0.852 18.105 19.000 -0.072 0.000 0.831 41 A HN 1.263 nan 8.150 nan 0.000 0.450 42 S N 1.207 116.840 115.700 -0.111 0.000 2.665 42 S HA 0.429 4.914 4.470 0.025 0.000 0.230 42 S C -2.748 171.754 174.600 -0.164 0.000 1.326 42 S CA -1.897 56.234 58.200 -0.115 0.000 1.055 42 S CB 0.301 63.431 63.200 -0.117 0.000 1.178 42 S HN 0.284 nan 8.310 nan 0.000 0.489 43 P HA 0.059 nan 4.420 nan 0.000 0.255 43 P C -0.742 176.487 177.300 -0.118 0.000 1.173 43 P CA 0.376 63.287 63.100 -0.316 0.000 0.780 43 P CB 0.042 31.636 31.700 -0.176 0.000 0.758 44 R N 2.333 122.781 120.500 -0.086 0.000 2.764 44 R HA 0.222 4.577 4.340 0.025 0.000 0.250 44 R C -0.370 176.053 176.300 0.206 0.000 1.122 44 R CA -1.139 55.036 56.100 0.127 0.000 1.022 44 R CB 0.900 31.212 30.300 0.019 0.000 1.266 44 R HN 0.354 nan 8.270 nan 0.000 0.454 45 M N 3.441 123.325 119.600 0.475 0.000 2.261 45 M HA 0.039 4.533 4.480 0.025 0.000 0.350 45 M C -0.371 176.018 176.300 0.148 0.000 1.343 45 M CA 0.445 55.997 55.300 0.419 0.000 1.003 45 M CB 0.439 33.328 32.600 0.481 0.000 1.848 45 M HN 0.438 nan 8.290 nan 0.000 0.456 46 V N 3.633 123.524 119.914 -0.038 0.000 3.102 46 V HA 0.872 5.007 4.120 0.025 0.000 0.312 46 V C -2.830 173.049 176.094 -0.357 0.000 1.135 46 V CA -2.360 59.678 62.300 -0.437 0.000 1.022 46 V CB 1.765 33.398 31.823 -0.317 0.000 1.056 46 V HN 0.767 nan 8.190 nan 0.000 0.436 47 P HA 0.513 nan 4.420 nan 0.000 0.276 47 P C -0.418 176.773 177.300 -0.182 0.000 1.230 47 P CA -0.278 62.717 63.100 -0.176 0.000 0.776 47 P CB 0.551 32.149 31.700 -0.170 0.000 0.888 48 R N 1.275 121.665 120.500 -0.183 0.000 2.549 48 R HA 0.503 4.857 4.340 0.025 0.000 0.361 48 R C -0.201 175.973 176.300 -0.211 0.000 0.969 48 R CA -0.186 55.797 56.100 -0.195 0.000 1.158 48 R CB 0.711 30.881 30.300 -0.216 0.000 1.456 48 R HN 0.469 nan 8.270 nan 0.000 0.540 49 A N 0.855 123.496 122.820 -0.297 0.000 2.449 49 A HA 0.619 4.954 4.320 0.025 0.000 0.302 49 A C -2.216 175.125 177.584 -0.405 0.000 1.048 49 A CA -1.333 50.461 52.037 -0.405 0.000 0.708 49 A CB 1.951 20.478 19.000 -0.788 0.000 1.274 49 A HN -0.188 nan 8.150 nan 0.000 0.410 50 P HA -0.170 nan 4.420 nan 0.000 0.216 50 P C 1.118 178.420 177.300 0.004 0.000 1.157 50 P CA 1.759 64.832 63.100 -0.046 0.000 0.880 50 P CB -0.089 31.654 31.700 0.073 0.000 0.791 51 W N -2.372 118.967 121.300 0.065 0.000 3.223 51 W HA 0.140 4.808 4.660 0.012 0.000 0.249 51 W C 0.100 176.687 176.519 0.112 0.000 1.331 51 W CA 0.322 57.711 57.345 0.074 0.000 1.522 51 W CB -1.182 28.311 29.460 0.055 0.000 1.098 51 W HN 0.021 nan 8.180 nan 0.000 0.729 52 M N 0.584 120.143 119.600 -0.068 0.000 2.504 52 M HA 0.126 4.620 4.480 0.025 0.000 0.370 52 M C 0.328 176.753 176.300 0.209 0.000 1.110 52 M CA 0.230 55.557 55.300 0.044 0.000 0.938 52 M CB 0.103 32.656 32.600 -0.080 0.000 1.460 52 M HN 0.023 nan 8.290 nan 0.000 0.535 53 E N 0.942 121.226 120.200 0.140 0.000 2.463 53 E HA 0.015 4.379 4.350 0.025 0.000 0.193 53 E C 1.264 177.966 176.600 0.170 0.000 1.041 53 E CA 0.109 56.593 56.400 0.141 0.000 0.879 53 E CB 0.509 30.241 29.700 0.053 0.000 0.997 53 E HN 0.296 nan 8.360 nan 0.000 0.478 54 Q N 0.929 120.837 119.800 0.181 0.000 2.206 54 Q HA 0.147 4.502 4.340 0.025 0.000 0.265 54 Q C -0.597 175.502 176.000 0.164 0.000 0.866 54 Q CA 0.031 55.927 55.803 0.155 0.000 1.073 54 Q CB 0.309 29.121 28.738 0.123 0.000 1.165 54 Q HN -0.024 nan 8.270 nan 0.000 0.465 55 E N 0.515 120.862 120.200 0.245 0.000 2.191 55 E HA 0.591 4.955 4.350 0.025 0.000 0.274 55 E C -0.153 176.629 176.600 0.304 0.000 0.948 55 E CA -0.552 55.944 56.400 0.161 0.000 0.802 55 E CB 1.843 31.463 29.700 -0.132 0.000 1.137 55 E HN 0.388 nan 8.360 nan 0.000 0.397 56 G N 0.497 109.414 108.800 0.194 0.000 2.588 56 G HA2 0.145 4.120 3.960 0.025 0.000 0.281 56 G HA3 0.145 4.120 3.960 0.025 0.000 0.281 56 G C 0.889 175.982 174.900 0.321 0.000 1.236 56 G CA -0.345 44.903 45.100 0.246 0.000 0.969 56 G HN 0.407 nan 8.290 nan 0.000 0.504 57 S N -0.763 115.109 115.700 0.288 0.000 2.383 57 S HA -0.168 4.317 4.470 0.025 0.000 0.229 57 S C 2.145 176.871 174.600 0.211 0.000 1.030 57 S CA 1.800 60.169 58.200 0.282 0.000 1.002 57 S CB -0.270 63.040 63.200 0.184 0.000 0.829 57 S HN 0.737 nan 8.310 nan 0.000 0.467 58 E N 0.454 120.748 120.200 0.157 0.000 2.070 58 E HA -0.224 4.140 4.350 0.025 0.000 0.197 58 E C 1.739 178.391 176.600 0.087 0.000 1.004 58 E CA 1.565 58.034 56.400 0.115 0.000 0.805 58 E CB -0.374 29.396 29.700 0.117 0.000 0.744 58 E HN 0.670 nan 8.360 nan 0.000 0.451 59 Y N -1.008 119.246 120.300 -0.076 0.000 2.133 59 Y HA -0.167 4.389 4.550 0.010 0.000 0.287 59 Y C 1.811 177.543 175.900 -0.280 0.000 1.134 59 Y CA 2.095 60.039 58.100 -0.259 0.000 1.133 59 Y CB -0.562 37.607 38.460 -0.486 0.000 0.987 59 Y HN 0.133 nan 8.280 nan 0.000 0.502 60 W N 1.003 122.419 121.300 0.193 0.000 2.363 60 W HA -0.186 4.499 4.660 0.041 0.000 0.296 60 W C 2.214 178.730 176.519 -0.004 0.000 1.212 60 W CA 0.994 58.390 57.345 0.086 0.000 1.260 60 W CB -0.309 29.243 29.460 0.154 0.000 1.131 60 W HN 0.092 nan 8.180 nan 0.000 0.530 61 D N -0.128 120.390 120.400 0.197 0.000 2.117 61 D HA -0.161 4.493 4.640 0.025 0.000 0.197 61 D C 2.137 178.442 176.300 0.009 0.000 0.987 61 D CA 1.139 55.203 54.000 0.107 0.000 0.829 61 D CB -0.400 40.454 40.800 0.089 0.000 0.961 61 D HN 0.159 nan 8.370 nan 0.000 0.460 62 R N 0.844 121.303 120.500 -0.069 0.000 2.070 62 R HA -0.127 4.228 4.340 0.025 0.000 0.233 62 R C 1.945 178.129 176.300 -0.192 0.000 1.137 62 R CA 1.056 57.074 56.100 -0.136 0.000 0.945 62 R CB 0.090 30.283 30.300 -0.178 0.000 0.845 62 R HN 0.038 nan 8.270 nan 0.000 0.430 63 E N -0.154 119.873 120.200 -0.288 0.000 2.110 63 E HA -0.128 4.237 4.350 0.025 0.000 0.193 63 E C 1.941 178.468 176.600 -0.121 0.000 0.988 63 E CA 1.555 57.799 56.400 -0.260 0.000 0.804 63 E CB -0.450 29.049 29.700 -0.335 0.000 0.745 63 E HN 0.351 nan 8.360 nan 0.000 0.458 64 T N 1.117 115.668 114.554 -0.006 0.000 2.788 64 T HA -0.145 4.219 4.350 0.025 0.000 0.268 64 T C 1.858 176.507 174.700 -0.086 0.000 1.044 64 T CA 1.124 63.257 62.100 0.054 0.000 1.139 64 T CB -0.016 68.952 68.868 0.167 0.000 0.867 64 T HN 0.108 nan 8.240 nan 0.000 0.454 65 R N 0.768 121.214 120.500 -0.090 0.000 2.075 65 R HA -0.029 4.326 4.340 0.025 0.000 0.232 65 R C 2.541 178.725 176.300 -0.194 0.000 1.126 65 R CA 1.341 57.370 56.100 -0.119 0.000 0.963 65 R CB -0.398 29.849 30.300 -0.088 0.000 0.858 65 R HN 0.266 nan 8.270 nan 0.000 0.435 66 S N 0.589 116.160 115.700 -0.216 0.000 2.356 66 S HA -0.118 4.367 4.470 0.025 0.000 0.223 66 S C 1.993 176.380 174.600 -0.355 0.000 1.032 66 S CA 1.268 59.316 58.200 -0.253 0.000 1.005 66 S CB -0.199 62.853 63.200 -0.247 0.000 0.867 66 S HN 0.546 nan 8.310 nan 0.000 0.449 67 A N 1.877 124.424 122.820 -0.454 0.000 1.877 67 A HA -0.115 4.220 4.320 0.025 0.000 0.216 67 A C 2.146 179.148 177.584 -0.970 0.000 1.186 67 A CA 1.330 52.905 52.037 -0.769 0.000 0.620 67 A CB -0.491 17.743 19.000 -1.277 0.000 0.822 67 A HN 0.405 nan 8.150 nan 0.000 0.443 68 R N -0.421 119.653 120.500 -0.710 0.000 2.096 68 R HA -0.113 4.242 4.340 0.025 0.000 0.235 68 R C 1.565 177.628 176.300 -0.396 0.000 1.127 68 R CA 1.429 57.261 56.100 -0.447 0.000 0.968 68 R CB -0.372 29.824 30.300 -0.173 0.000 0.861 68 R HN 0.515 nan 8.270 nan 0.000 0.440 69 D N -0.308 119.888 120.400 -0.340 0.000 2.117 69 D HA -0.097 4.558 4.640 0.025 0.000 0.198 69 D C 1.773 177.877 176.300 -0.328 0.000 0.982 69 D CA 1.395 55.237 54.000 -0.264 0.000 0.828 69 D CB -0.285 40.395 40.800 -0.200 0.000 0.967 69 D HN 0.145 nan 8.370 nan 0.000 0.464 70 T N 1.053 115.328 114.554 -0.465 0.000 2.684 70 T HA -0.138 4.227 4.350 0.025 0.000 0.267 70 T C 2.051 176.278 174.700 -0.789 0.000 1.036 70 T CA 1.572 63.322 62.100 -0.583 0.000 1.148 70 T CB -0.295 68.200 68.868 -0.621 0.000 0.863 70 T HN 0.194 nan 8.240 nan 0.000 0.436 71 A N 1.271 123.397 122.820 -1.158 0.000 1.883 71 A HA -0.209 4.126 4.320 0.025 0.000 0.217 71 A C 2.298 179.721 177.584 -0.267 0.000 1.186 71 A CA 1.744 53.197 52.037 -0.974 0.000 0.624 71 A CB -0.735 17.718 19.000 -0.911 0.000 0.822 71 A HN 0.528 nan 8.150 nan 0.000 0.444 72 Q N -0.815 118.852 119.800 -0.223 0.000 2.084 72 Q HA -0.135 4.220 4.340 0.025 0.000 0.202 72 Q C 2.083 178.071 176.000 -0.020 0.000 0.978 72 Q CA 1.357 57.108 55.803 -0.087 0.000 0.844 72 Q CB -0.245 28.437 28.738 -0.094 0.000 0.898 72 Q HN 0.670 nan 8.270 nan 0.000 0.426 73 I N -0.087 120.474 120.570 -0.015 0.000 2.179 73 I HA -0.235 3.950 4.170 0.025 0.000 0.242 73 I C 2.004 178.238 176.117 0.195 0.000 1.088 73 I CA 1.369 62.706 61.300 0.062 0.000 1.357 73 I CB -1.184 36.859 38.000 0.072 0.000 1.051 73 I HN 0.150 nan 8.210 nan 0.000 0.409 74 F N 1.381 121.301 119.950 -0.050 0.000 2.250 74 F HA -0.153 4.389 4.527 0.025 0.000 0.301 74 F C 2.715 178.536 175.800 0.035 0.000 1.077 74 F CA 1.074 59.097 58.000 0.040 0.000 1.348 74 F CB -0.979 38.153 39.000 0.220 0.000 1.040 74 F HN 0.102 nan 8.300 nan 0.000 0.509 75 R N 0.227 120.843 120.500 0.192 0.000 2.062 75 R HA -0.114 4.241 4.340 0.025 0.000 0.231 75 R C 2.143 178.462 176.300 0.032 0.000 1.136 75 R CA 1.642 57.807 56.100 0.108 0.000 0.948 75 R CB -0.549 29.793 30.300 0.070 0.000 0.845 75 R HN 0.120 nan 8.270 nan 0.000 0.430 76 V N 2.034 121.949 119.914 0.002 0.000 2.332 76 V HA -0.258 3.877 4.120 0.025 0.000 0.248 76 V C 1.828 177.856 176.094 -0.110 0.000 1.055 76 V CA 2.012 64.279 62.300 -0.054 0.000 1.038 76 V CB -0.701 31.085 31.823 -0.061 0.000 0.651 76 V HN 0.429 nan 8.190 nan 0.000 0.450 77 N N 0.070 118.689 118.700 -0.134 0.000 2.223 77 N HA -0.086 4.668 4.740 0.025 0.000 0.185 77 N C 1.692 177.039 175.510 -0.271 0.000 1.016 77 N CA 1.151 54.047 53.050 -0.256 0.000 0.863 77 N CB -0.392 37.855 38.487 -0.399 0.000 0.983 77 N HN 0.416 nan 8.380 nan 0.000 0.429 78 L N 0.334 121.465 121.223 -0.153 0.000 2.156 78 L HA -0.049 4.306 4.340 0.025 0.000 0.208 78 L C 2.278 179.068 176.870 -0.133 0.000 1.095 78 L CA 0.867 55.640 54.840 -0.111 0.000 0.770 78 L CB -0.087 41.997 42.059 0.042 0.000 0.914 78 L HN 0.109 nan 8.230 nan 0.000 0.439 79 R N -0.967 119.461 120.500 -0.119 0.000 2.073 79 R HA -0.084 4.271 4.340 0.025 0.000 0.229 79 R C 2.279 178.453 176.300 -0.210 0.000 1.120 79 R CA 1.715 57.742 56.100 -0.122 0.000 0.967 79 R CB -0.590 29.653 30.300 -0.094 0.000 0.862 79 R HN 0.260 nan 8.270 nan 0.000 0.436 80 T N 1.800 116.191 114.554 -0.271 0.000 2.622 80 T HA -0.122 4.243 4.350 0.025 0.000 0.266 80 T C 1.879 176.253 174.700 -0.544 0.000 1.047 80 T CA 1.230 63.077 62.100 -0.420 0.000 1.159 80 T CB -0.265 68.368 68.868 -0.392 0.000 0.863 80 T HN 0.098 nan 8.240 nan 0.000 0.422 81 L N 0.471 121.418 121.223 -0.460 0.000 2.127 81 L HA -0.109 4.246 4.340 0.025 0.000 0.211 81 L C 2.806 179.492 176.870 -0.308 0.000 1.089 81 L CA 1.257 55.812 54.840 -0.474 0.000 0.757 81 L CB -0.458 40.939 42.059 -1.104 0.000 0.899 81 L HN 0.165 nan 8.230 nan 0.000 0.434 82 R N 0.104 120.444 120.500 -0.266 0.000 2.081 82 R HA -0.135 4.220 4.340 0.025 0.000 0.235 82 R C 2.282 178.546 176.300 -0.060 0.000 1.131 82 R CA 1.427 57.450 56.100 -0.129 0.000 0.960 82 R CB -0.466 29.773 30.300 -0.101 0.000 0.856 82 R HN 0.384 nan 8.270 nan 0.000 0.436 83 G N -0.731 107.976 108.800 -0.154 0.000 2.422 83 G HA2 -0.245 3.730 3.960 0.025 0.000 0.218 83 G HA3 -0.245 3.730 3.960 0.025 0.000 0.218 83 G C 0.841 175.710 174.900 -0.053 0.000 1.140 83 G CA 0.499 45.515 45.100 -0.139 0.000 0.775 83 G HN 0.298 nan 8.290 nan 0.000 0.545 84 Y N -0.501 119.788 120.300 -0.019 0.000 2.242 84 Y HA 0.063 4.627 4.550 0.023 0.000 0.291 84 Y C 1.909 177.756 175.900 -0.089 0.000 1.137 84 Y CA 0.087 58.156 58.100 -0.051 0.000 1.181 84 Y CB -0.437 37.997 38.460 -0.044 0.000 0.989 84 Y HN 0.274 nan 8.280 nan 0.000 0.527 85 Y N 0.227 120.613 120.300 0.144 0.000 2.461 85 Y HA 0.116 4.681 4.550 0.024 0.000 0.277 85 Y C 1.101 177.047 175.900 0.076 0.000 1.182 85 Y CA -0.202 57.974 58.100 0.126 0.000 1.276 85 Y CB -0.496 38.070 38.460 0.178 0.000 1.087 85 Y HN 0.173 nan 8.280 nan 0.000 0.519 86 N N 1.533 120.325 118.700 0.153 0.000 2.727 86 N HA -0.255 4.500 4.740 0.025 0.000 0.249 86 N C -0.874 174.698 175.510 0.103 0.000 1.048 86 N CA 0.498 53.604 53.050 0.093 0.000 0.714 86 N CB -0.818 37.711 38.487 0.070 0.000 0.959 86 N HN 0.535 nan 8.380 nan 0.000 0.544 87 Q N 0.536 120.402 119.800 0.109 0.000 2.235 87 Q HA 0.335 4.689 4.340 0.025 0.000 0.250 87 Q C 0.691 176.740 176.000 0.082 0.000 0.909 87 Q CA -0.366 55.497 55.803 0.101 0.000 0.910 87 Q CB 1.271 30.027 28.738 0.031 0.000 1.223 87 Q HN 0.488 nan 8.270 nan 0.000 0.432 88 S N 0.648 116.409 115.700 0.103 0.000 2.617 88 S HA 0.016 4.500 4.470 0.025 0.000 0.259 88 S C 0.703 175.362 174.600 0.099 0.000 1.301 88 S CA -0.454 57.795 58.200 0.082 0.000 0.984 88 S CB 1.006 64.249 63.200 0.072 0.000 0.954 88 S HN 0.808 nan 8.310 nan 0.000 0.572 89 E N -0.020 120.222 120.200 0.070 0.000 2.502 89 E HA 0.088 4.453 4.350 0.025 0.000 0.194 89 E C 1.708 178.352 176.600 0.072 0.000 1.062 89 E CA 0.441 56.883 56.400 0.069 0.000 0.867 89 E CB -0.355 29.370 29.700 0.041 0.000 0.888 89 E HN 0.769 nan 8.360 nan 0.000 0.510 90 A N 0.502 123.364 122.820 0.070 0.000 1.935 90 A HA 0.157 4.492 4.320 0.025 0.000 0.214 90 A C 1.424 179.030 177.584 0.037 0.000 1.178 90 A CA 0.804 52.869 52.037 0.047 0.000 0.640 90 A CB -0.260 18.761 19.000 0.036 0.000 0.825 90 A HN 0.257 nan 8.150 nan 0.000 0.447 91 G N -0.538 108.296 108.800 0.057 0.000 2.507 91 G HA2 0.413 4.388 3.960 0.025 0.000 0.271 91 G HA3 0.413 4.388 3.960 0.025 0.000 0.271 91 G C -0.059 174.747 174.900 -0.157 0.000 1.189 91 G CA 0.439 45.504 45.100 -0.057 0.000 0.859 91 G HN 0.324 nan 8.290 nan 0.000 0.542 92 S N 0.032 115.542 115.700 -0.316 0.000 2.525 92 S HA 0.535 5.020 4.470 0.025 0.000 0.278 92 S C -0.452 173.802 174.600 -0.578 0.000 1.234 92 S CA -0.752 57.291 58.200 -0.263 0.000 1.058 92 S CB 0.281 63.397 63.200 -0.141 0.000 0.983 92 S HN 0.590 nan 8.310 nan 0.000 0.495 93 H N 1.679 120.746 119.070 -0.005 0.000 2.894 93 H HA 0.458 5.029 4.556 0.024 0.000 0.368 93 H C -0.774 174.546 175.328 -0.013 0.000 1.181 93 H CA -0.635 55.373 56.048 -0.066 0.000 1.146 93 H CB 1.900 31.654 29.762 -0.013 0.000 1.839 93 H HN 0.525 nan 8.280 nan 0.000 0.557 94 T N 2.401 116.974 114.554 0.032 0.000 2.824 94 T HA 0.296 4.661 4.350 0.025 0.000 0.282 94 T C -0.638 174.162 174.700 0.167 0.000 0.993 94 T CA -0.647 61.504 62.100 0.084 0.000 0.967 94 T CB 1.317 70.200 68.868 0.025 0.000 0.960 94 T HN 0.184 nan 8.240 nan 0.000 0.441 95 L N 3.705 125.071 121.223 0.238 0.000 2.325 95 L HA 0.579 4.934 4.340 0.025 0.000 0.281 95 L C -0.674 176.381 176.870 0.307 0.000 1.004 95 L CA -0.194 54.789 54.840 0.238 0.000 0.823 95 L CB 1.417 43.526 42.059 0.084 0.000 1.236 95 L HN 0.628 nan 8.230 nan 0.000 0.415 96 Q N 3.544 123.539 119.800 0.325 0.000 2.345 96 Q HA 0.547 4.902 4.340 0.025 0.000 0.268 96 Q C -1.971 174.335 176.000 0.509 0.000 1.054 96 Q CA -0.521 55.518 55.803 0.393 0.000 0.835 96 Q CB 2.728 31.634 28.738 0.279 0.000 1.339 96 Q HN 0.684 nan 8.270 nan 0.000 0.447 97 W N 4.649 126.120 121.300 0.284 0.000 3.211 97 W HA 0.534 5.210 4.660 0.026 0.000 0.335 97 W C -1.930 174.648 176.519 0.099 0.000 1.113 97 W CA -0.723 56.673 57.345 0.086 0.000 1.235 97 W CB 1.168 30.753 29.460 0.208 0.000 1.365 97 W HN 0.633 nan 8.180 nan 0.000 0.476 98 M N 4.929 124.479 119.600 -0.082 0.000 2.518 98 M HA 0.739 5.234 4.480 0.025 0.000 0.300 98 M C -1.563 174.541 176.300 -0.327 0.000 1.175 98 M CA -0.800 54.274 55.300 -0.378 0.000 0.890 98 M CB 2.917 35.404 32.600 -0.190 0.000 1.710 98 M HN 0.535 nan 8.290 nan 0.000 0.453 99 H N -0.664 118.198 119.070 -0.347 0.000 3.012 99 H HA 0.977 5.562 4.556 0.048 0.000 0.367 99 H C -1.143 173.886 175.328 -0.498 0.000 1.211 99 H CA -0.784 55.070 56.048 -0.324 0.000 1.139 99 H CB 1.664 31.246 29.762 -0.300 0.000 1.838 99 H HN 1.161 nan 8.280 nan 0.000 0.550 100 G N -0.521 107.791 108.800 -0.813 0.000 2.632 100 G HA2 0.503 4.478 3.960 0.025 0.000 0.292 100 G HA3 0.503 4.478 3.960 0.025 0.000 0.292 100 G C -1.136 173.432 174.900 -0.552 0.000 1.465 100 G CA -0.449 44.245 45.100 -0.675 0.000 0.824 100 G HN 1.296 nan 8.290 nan 0.000 0.509 101 c N -0.489 118.021 118.600 -0.151 0.000 2.707 101 c HA 0.950 5.535 4.570 0.025 0.000 0.313 101 c C -0.454 173.633 174.090 -0.005 0.000 1.209 101 c CA -1.061 55.242 56.329 -0.042 0.000 1.635 101 c CB 1.282 43.825 42.510 0.054 0.000 2.206 101 c HN 0.846 nan 8.230 nan 0.000 0.485 102 E N 1.178 121.337 120.200 -0.068 0.000 2.266 102 E HA 0.629 4.994 4.350 0.025 0.000 0.268 102 E C -1.121 175.402 176.600 -0.128 0.000 0.879 102 E CA -0.518 55.850 56.400 -0.054 0.000 0.762 102 E CB 2.084 31.760 29.700 -0.040 0.000 1.199 102 E HN 0.631 nan 8.360 nan 0.000 0.422 103 L N 1.528 122.720 121.223 -0.053 0.000 2.343 103 L HA 0.555 4.910 4.340 0.025 0.000 0.275 103 L C 0.798 177.634 176.870 -0.056 0.000 1.056 103 L CA -0.730 54.083 54.840 -0.044 0.000 0.804 103 L CB 1.257 43.329 42.059 0.021 0.000 1.203 103 L HN 0.622 nan 8.230 nan 0.000 0.440 104 G N 1.087 109.858 108.800 -0.048 0.000 2.557 104 G HA2 0.340 4.315 3.960 0.025 0.000 0.292 104 G HA3 0.340 4.315 3.960 0.025 0.000 0.292 104 G C -2.068 172.825 174.900 -0.011 0.000 1.237 104 G CA -1.040 44.035 45.100 -0.042 0.000 0.978 104 G HN 0.418 nan 8.290 nan 0.000 0.498 105 P HA -0.123 nan 4.420 nan 0.000 0.216 105 P C 1.543 178.858 177.300 0.025 0.000 1.153 105 P CA 1.584 64.679 63.100 -0.008 0.000 0.858 105 P CB 0.061 31.751 31.700 -0.017 0.000 0.789 106 D N -0.769 119.647 120.400 0.026 0.000 2.315 106 D HA -0.224 4.431 4.640 0.025 0.000 0.211 106 D C 0.510 176.856 176.300 0.076 0.000 0.977 106 D CA 0.817 54.842 54.000 0.042 0.000 0.894 106 D CB -0.362 40.461 40.800 0.038 0.000 0.910 106 D HN 0.055 nan 8.370 nan 0.000 0.490 107 R N -0.724 119.835 120.500 0.098 0.000 3.854 107 R HA -0.120 4.235 4.340 0.025 0.000 0.430 107 R C 0.119 176.548 176.300 0.214 0.000 1.068 107 R CA 0.580 56.789 56.100 0.181 0.000 1.104 107 R CB -2.276 28.148 30.300 0.206 0.000 1.729 107 R HN 0.445 nan 8.270 nan 0.000 0.533 108 R N 0.120 120.702 120.500 0.136 0.000 2.832 108 R HA 0.369 4.723 4.340 0.025 0.000 0.271 108 R C -0.212 176.164 176.300 0.126 0.000 0.996 108 R CA -0.720 55.474 56.100 0.158 0.000 0.977 108 R CB 0.760 31.142 30.300 0.137 0.000 1.168 108 R HN -0.062 nan 8.270 nan 0.000 0.482 109 F N 3.824 123.784 119.950 0.017 0.000 2.460 109 F HA -0.151 4.390 4.527 0.023 0.000 0.413 109 F C 0.418 176.221 175.800 0.005 0.000 0.967 109 F CA 0.419 58.417 58.000 -0.004 0.000 1.122 109 F CB 0.435 39.428 39.000 -0.012 0.000 0.927 109 F HN 0.545 nan 8.300 nan 0.000 0.527 110 L N 6.677 127.509 121.223 -0.652 0.000 2.349 110 L HA 0.351 4.706 4.340 0.025 0.000 0.200 110 L C 0.397 176.784 176.870 -0.806 0.000 1.064 110 L CA 1.115 55.652 54.840 -0.505 0.000 0.821 110 L CB -0.252 41.647 42.059 -0.267 0.000 1.027 110 L HN 0.763 nan 8.230 nan 0.000 0.476 111 R N -1.641 118.240 120.500 -1.032 0.000 2.712 111 R HA 0.644 4.999 4.340 0.025 0.000 0.272 111 R C -1.118 174.929 176.300 -0.420 0.000 1.032 111 R CA -0.492 55.194 56.100 -0.690 0.000 0.874 111 R CB 0.569 30.739 30.300 -0.217 0.000 1.256 111 R HN 0.056 nan 8.270 nan 0.000 0.468 112 G N 0.454 109.266 108.800 0.020 0.000 2.619 112 G HA2 0.696 4.671 3.960 0.025 0.000 0.296 112 G HA3 0.696 4.671 3.960 0.025 0.000 0.296 112 G C -1.900 173.119 174.900 0.199 0.000 1.334 112 G CA -0.791 44.398 45.100 0.149 0.000 0.934 112 G HN 0.711 nan 8.290 nan 0.000 0.476 113 Y N -1.635 118.739 120.300 0.124 0.000 2.581 113 Y HA 0.849 5.429 4.550 0.050 0.000 0.337 113 Y C -1.052 174.943 175.900 0.159 0.000 1.108 113 Y CA -1.656 56.510 58.100 0.109 0.000 1.033 113 Y CB 1.881 40.385 38.460 0.074 0.000 1.318 113 Y HN 0.697 nan 8.280 nan 0.000 0.459 114 E N 2.027 122.491 120.200 0.440 0.000 2.397 114 E HA 0.432 4.797 4.350 0.025 0.000 0.293 114 E C -2.085 174.818 176.600 0.504 0.000 0.930 114 E CA -0.636 56.038 56.400 0.456 0.000 0.793 114 E CB 1.784 31.770 29.700 0.477 0.000 1.259 114 E HN 0.794 nan 8.360 nan 0.000 0.406 115 Q N 2.692 122.775 119.800 0.472 0.000 2.435 115 Q HA 0.516 4.871 4.340 0.025 0.000 0.282 115 Q C -1.264 174.973 176.000 0.394 0.000 1.020 115 Q CA -0.937 55.159 55.803 0.488 0.000 0.820 115 Q CB 1.610 30.569 28.738 0.368 0.000 1.436 115 Q HN 0.259 nan 8.270 nan 0.000 0.395 116 F N 0.329 120.572 119.950 0.488 0.000 2.556 116 F HA 0.879 5.422 4.527 0.026 0.000 0.327 116 F C -0.187 175.821 175.800 0.346 0.000 1.059 116 F CA -0.681 57.556 58.000 0.395 0.000 0.953 116 F CB 2.372 41.510 39.000 0.230 0.000 1.227 116 F HN 0.773 nan 8.300 nan 0.000 0.478 117 A N 1.546 124.650 122.820 0.473 0.000 2.486 117 A HA 0.665 4.999 4.320 0.025 0.000 0.300 117 A C -2.418 175.349 177.584 0.305 0.000 1.048 117 A CA -0.569 51.688 52.037 0.366 0.000 0.696 117 A CB 1.139 20.303 19.000 0.274 0.000 1.278 117 A HN 0.636 nan 8.150 nan 0.000 0.405 118 Y N 1.466 121.819 120.300 0.088 0.000 2.364 118 Y HA 0.440 5.004 4.550 0.024 0.000 0.340 118 Y C -0.062 175.820 175.900 -0.031 0.000 0.975 118 Y CA -0.998 57.065 58.100 -0.061 0.000 1.089 118 Y CB 1.190 39.511 38.460 -0.232 0.000 1.192 118 Y HN 0.884 nan 8.280 nan 0.000 0.454 119 D N 4.483 124.599 120.400 -0.472 0.000 2.686 119 D HA -0.190 4.465 4.640 0.025 0.000 0.235 119 D C 1.142 177.360 176.300 -0.137 0.000 1.160 119 D CA 1.871 55.648 54.000 -0.371 0.000 0.645 119 D CB -1.070 39.395 40.800 -0.557 0.000 1.039 119 D HN 1.223 nan 8.370 nan 0.000 0.423 120 G N -0.253 108.526 108.800 -0.034 0.000 2.155 120 G HA2 -0.365 3.610 3.960 0.025 0.000 0.257 120 G HA3 -0.365 3.610 3.960 0.025 0.000 0.257 120 G C 0.272 175.204 174.900 0.054 0.000 0.983 120 G CA 0.885 45.996 45.100 0.019 0.000 0.676 120 G HN 0.641 nan 8.290 nan 0.000 0.528 121 K N 0.298 120.750 120.400 0.086 0.000 2.371 121 K HA 0.454 4.788 4.320 0.025 0.000 0.251 121 K C -0.943 175.786 176.600 0.215 0.000 0.934 121 K CA -0.934 55.433 56.287 0.133 0.000 0.798 121 K CB 1.053 33.631 32.500 0.129 0.000 1.204 121 K HN -0.033 nan 8.250 nan 0.000 0.427 122 D N 2.734 123.256 120.400 0.203 0.000 2.531 122 D HA -0.030 4.625 4.640 0.025 0.000 0.239 122 D C -0.079 176.411 176.300 0.317 0.000 1.144 122 D CA 0.674 54.822 54.000 0.245 0.000 0.869 122 D CB 0.377 41.285 40.800 0.181 0.000 1.160 122 D HN 0.467 nan 8.370 nan 0.000 0.484 123 Y N 2.605 123.043 120.300 0.231 0.000 2.624 123 Y HA 0.320 4.884 4.550 0.023 0.000 0.260 123 Y C -0.340 175.667 175.900 0.179 0.000 1.090 123 Y CA -0.205 58.020 58.100 0.209 0.000 1.347 123 Y CB 0.425 39.018 38.460 0.222 0.000 1.349 123 Y HN 0.340 nan 8.280 nan 0.000 0.502 124 L N 1.216 122.675 121.223 0.393 0.000 2.385 124 L HA 0.546 4.901 4.340 0.025 0.000 0.273 124 L C -1.103 176.090 176.870 0.538 0.000 0.990 124 L CA -0.111 54.907 54.840 0.297 0.000 0.821 124 L CB 2.091 44.270 42.059 0.199 0.000 1.279 124 L HN 0.143 nan 8.230 nan 0.000 0.412 125 T N 4.498 119.337 114.554 0.476 0.000 2.887 125 T HA 0.535 4.899 4.350 0.025 0.000 0.288 125 T C -1.156 173.843 174.700 0.499 0.000 1.021 125 T CA -0.406 61.987 62.100 0.489 0.000 1.000 125 T CB 1.639 70.680 68.868 0.287 0.000 1.034 125 T HN 0.514 nan 8.240 nan 0.000 0.467 126 L N 3.689 125.091 121.223 0.298 0.000 2.265 126 L HA 0.429 4.784 4.340 0.025 0.000 0.288 126 L C 0.228 177.043 176.870 -0.092 0.000 1.058 126 L CA -0.429 54.283 54.840 -0.213 0.000 0.809 126 L CB 0.265 42.043 42.059 -0.468 0.000 1.179 126 L HN 0.471 nan 8.230 nan 0.000 0.429 127 N N 3.041 121.664 118.700 -0.128 0.000 2.345 127 N HA -0.107 4.648 4.740 0.025 0.000 0.243 127 N C 0.907 176.401 175.510 -0.028 0.000 1.246 127 N CA 0.002 53.024 53.050 -0.047 0.000 0.863 127 N CB 0.666 39.124 38.487 -0.049 0.000 1.096 127 N HN 0.667 nan 8.380 nan 0.000 0.446 128 E N 1.503 121.710 120.200 0.012 0.000 2.114 128 E HA -0.232 4.133 4.350 0.025 0.000 0.199 128 E C 0.806 177.428 176.600 0.037 0.000 1.008 128 E CA 1.571 57.991 56.400 0.034 0.000 0.810 128 E CB -0.217 29.501 29.700 0.031 0.000 0.739 128 E HN 0.684 nan 8.360 nan 0.000 0.456 129 D N -0.387 120.022 120.400 0.016 0.000 2.363 129 D HA -0.124 4.530 4.640 0.025 0.000 0.220 129 D C 0.957 177.257 176.300 0.001 0.000 0.994 129 D CA 0.196 54.208 54.000 0.020 0.000 0.890 129 D CB -0.404 40.401 40.800 0.008 0.000 0.906 129 D HN 0.317 nan 8.370 nan 0.000 0.530 130 L N -1.378 119.824 121.223 -0.036 0.000 4.089 130 L HA -0.259 4.096 4.340 0.025 0.000 0.408 130 L C 0.809 177.605 176.870 -0.123 0.000 1.184 130 L CA 0.365 55.152 54.840 -0.089 0.000 0.947 130 L CB -1.762 40.285 42.059 -0.020 0.000 2.066 130 L HN 0.185 nan 8.230 nan 0.000 0.851 131 R N -0.281 120.152 120.500 -0.113 0.000 2.508 131 R HA 0.287 4.642 4.340 0.025 0.000 0.300 131 R C 0.425 176.673 176.300 -0.086 0.000 0.970 131 R CA 0.795 56.844 56.100 -0.086 0.000 1.102 131 R CB 1.067 31.342 30.300 -0.042 0.000 1.246 131 R HN 0.544 nan 8.270 nan 0.000 0.539 132 S N -1.639 113.957 115.700 -0.174 0.000 2.627 132 S HA 0.377 4.861 4.470 0.025 0.000 0.268 132 S C -1.614 172.840 174.600 -0.243 0.000 1.130 132 S CA -1.169 56.968 58.200 -0.105 0.000 0.819 132 S CB 0.827 64.036 63.200 0.016 0.000 1.100 132 S HN 0.183 nan 8.310 nan 0.000 0.465 133 W N 0.512 121.854 121.300 0.071 0.000 2.578 133 W HA 0.758 5.429 4.660 0.019 0.000 0.364 133 W C -0.292 176.256 176.519 0.048 0.000 1.144 133 W CA -0.373 57.020 57.345 0.081 0.000 1.242 133 W CB 1.702 31.211 29.460 0.082 0.000 1.382 133 W HN 0.726 nan 8.180 nan 0.000 0.625 134 T N 1.312 116.052 114.554 0.311 0.000 3.143 134 T HA 0.540 4.905 4.350 0.025 0.000 0.312 134 T C -0.577 174.194 174.700 0.119 0.000 0.986 134 T CA -0.707 61.489 62.100 0.160 0.000 1.024 134 T CB 1.049 69.983 68.868 0.109 0.000 1.030 134 T HN 0.570 nan 8.240 nan 0.000 0.448 135 A N 2.513 125.346 122.820 0.021 0.000 2.492 135 A HA 0.474 4.809 4.320 0.025 0.000 0.254 135 A C 1.149 178.710 177.584 -0.040 0.000 1.091 135 A CA -0.254 51.733 52.037 -0.083 0.000 0.768 135 A CB 0.107 18.999 19.000 -0.180 0.000 1.028 135 A HN 0.776 nan 8.150 nan 0.000 0.498 136 V N 2.214 122.114 119.914 -0.023 0.000 3.307 136 V HA 0.047 4.181 4.120 0.025 0.000 0.253 136 V C 0.737 176.833 176.094 0.004 0.000 1.149 136 V CA 1.037 63.352 62.300 0.024 0.000 1.112 136 V CB -0.135 31.739 31.823 0.085 0.000 0.777 136 V HN 0.891 nan 8.190 nan 0.000 0.464 137 D N 0.568 120.938 120.400 -0.050 0.000 2.256 137 D HA 0.121 4.776 4.640 0.025 0.000 0.240 137 D C 1.392 177.619 176.300 -0.121 0.000 1.062 137 D CA 0.552 54.538 54.000 -0.023 0.000 0.832 137 D CB 2.268 43.117 40.800 0.081 0.000 1.135 137 D HN 0.286 nan 8.370 nan 0.000 0.484 138 T N 1.357 115.861 114.554 -0.082 0.000 2.760 138 T HA -0.217 4.147 4.350 0.025 0.000 0.269 138 T C 1.653 176.230 174.700 -0.205 0.000 1.047 138 T CA 1.298 63.326 62.100 -0.121 0.000 1.139 138 T CB -0.148 68.670 68.868 -0.083 0.000 0.855 138 T HN 0.356 nan 8.240 nan 0.000 0.471 139 A N 0.734 123.411 122.820 -0.237 0.000 2.235 139 A HA 0.673 5.008 4.320 0.025 0.000 0.208 139 A C 2.355 179.645 177.584 -0.489 0.000 1.172 139 A CA 0.812 52.627 52.037 -0.371 0.000 0.786 139 A CB -0.693 17.981 19.000 -0.543 0.000 0.804 139 A HN 0.771 nan 8.150 nan 0.000 0.479 140 A N -1.194 121.279 122.820 -0.579 0.000 2.308 140 A HA 0.195 4.529 4.320 0.025 0.000 0.217 140 A C 1.694 178.945 177.584 -0.555 0.000 1.216 140 A CA 0.417 51.882 52.037 -0.954 0.000 0.864 140 A CB -0.204 17.935 19.000 -1.435 0.000 0.902 140 A HN 0.546 nan 8.150 nan 0.000 0.499 141 Q N -0.144 119.423 119.800 -0.389 0.000 2.135 141 Q HA -0.127 4.227 4.340 0.025 0.000 0.204 141 Q C 1.528 177.391 176.000 -0.229 0.000 0.981 141 Q CA 1.650 57.302 55.803 -0.252 0.000 0.856 141 Q CB -0.278 28.347 28.738 -0.189 0.000 0.902 141 Q HN 0.762 nan 8.270 nan 0.000 0.425 142 I N -0.120 120.271 120.570 -0.298 0.000 2.614 142 I HA -0.197 3.988 4.170 0.025 0.000 0.258 142 I C 1.951 177.976 176.117 -0.152 0.000 1.189 142 I CA 0.527 61.707 61.300 -0.199 0.000 1.462 142 I CB -0.020 37.868 38.000 -0.187 0.000 1.092 142 I HN 0.082 nan 8.210 nan 0.000 0.442 143 S N 0.001 115.571 115.700 -0.218 0.000 2.406 143 S HA -0.137 4.348 4.470 0.025 0.000 0.224 143 S C 1.933 176.425 174.600 -0.180 0.000 1.030 143 S CA 0.724 58.829 58.200 -0.158 0.000 0.958 143 S CB -0.050 63.084 63.200 -0.110 0.000 0.811 143 S HN 0.442 nan 8.310 nan 0.000 0.489 144 E N 1.448 121.552 120.200 -0.160 0.000 2.077 144 E HA -0.273 4.091 4.350 0.025 0.000 0.193 144 E C 2.202 178.787 176.600 -0.025 0.000 0.989 144 E CA 1.430 57.792 56.400 -0.063 0.000 0.800 144 E CB -0.105 29.574 29.700 -0.035 0.000 0.746 144 E HN 0.717 nan 8.360 nan 0.000 0.452 145 Q N 0.689 120.461 119.800 -0.046 0.000 2.049 145 Q HA -0.171 4.183 4.340 0.025 0.000 0.198 145 Q C 2.185 178.172 176.000 -0.022 0.000 0.971 145 Q CA 1.485 57.276 55.803 -0.019 0.000 0.833 145 Q CB -0.298 28.423 28.738 -0.028 0.000 0.896 145 Q HN 0.015 nan 8.270 nan 0.000 0.434 146 K N 0.341 120.711 120.400 -0.050 0.000 2.074 146 K HA -0.169 4.165 4.320 0.025 0.000 0.209 146 K C 2.101 178.663 176.600 -0.063 0.000 1.048 146 K CA 1.861 58.116 56.287 -0.054 0.000 0.926 146 K CB -0.117 32.342 32.500 -0.069 0.000 0.713 146 K HN 0.257 nan 8.250 nan 0.000 0.444 147 S N 0.655 116.290 115.700 -0.109 0.000 2.387 147 S HA -0.024 4.461 4.470 0.025 0.000 0.226 147 S C 1.504 176.151 174.600 0.077 0.000 1.026 147 S CA 0.911 59.029 58.200 -0.138 0.000 0.972 147 S CB -0.209 62.702 63.200 -0.483 0.000 0.814 147 S HN 0.375 nan 8.310 nan 0.000 0.477 148 N N 1.679 120.457 118.700 0.130 0.000 2.207 148 N HA -0.033 4.722 4.740 0.025 0.000 0.182 148 N C 1.085 176.661 175.510 0.110 0.000 1.020 148 N CA 0.978 54.140 53.050 0.187 0.000 0.858 148 N CB -0.483 38.099 38.487 0.158 0.000 0.991 148 N HN 0.290 nan 8.380 nan 0.000 0.427 149 D N 0.979 121.418 120.400 0.064 0.000 2.144 149 D HA -0.045 4.610 4.640 0.025 0.000 0.199 149 D C 1.492 177.822 176.300 0.050 0.000 0.984 149 D CA 0.810 54.836 54.000 0.044 0.000 0.834 149 D CB -0.182 40.631 40.800 0.022 0.000 0.955 149 D HN 0.225 nan 8.370 nan 0.000 0.465 150 A N -0.274 122.578 122.820 0.053 0.000 2.206 150 A HA 0.101 4.435 4.320 0.025 0.000 0.211 150 A C 1.067 178.718 177.584 0.112 0.000 1.158 150 A CA 0.749 52.824 52.037 0.064 0.000 0.761 150 A CB -0.040 18.983 19.000 0.037 0.000 0.801 150 A HN 0.019 nan 8.150 nan 0.000 0.473 151 S N -0.663 115.113 115.700 0.127 0.000 3.749 151 S HA -0.137 4.348 4.470 0.025 0.000 0.348 151 S C 0.859 175.584 174.600 0.208 0.000 1.045 151 S CA 0.785 59.069 58.200 0.140 0.000 1.051 151 S CB -1.146 62.102 63.200 0.079 0.000 0.898 151 S HN 0.702 nan 8.310 nan 0.000 0.472 152 E N 0.073 120.463 120.200 0.316 0.000 2.358 152 E HA 0.042 4.407 4.350 0.025 0.000 0.195 152 E C 2.253 179.200 176.600 0.578 0.000 1.010 152 E CA 0.912 57.583 56.400 0.451 0.000 0.856 152 E CB -0.401 29.475 29.700 0.293 0.000 0.795 152 E HN 0.746 nan 8.360 nan 0.000 0.504 153 A N 1.448 124.608 122.820 0.567 0.000 1.940 153 A HA -0.228 4.107 4.320 0.025 0.000 0.219 153 A C 1.974 179.626 177.584 0.113 0.000 1.176 153 A CA 1.550 53.741 52.037 0.257 0.000 0.631 153 A CB -0.307 18.651 19.000 -0.071 0.000 0.814 153 A HN 0.062 nan 8.150 nan 0.000 0.446 154 E N 0.015 120.223 120.200 0.013 0.000 2.070 154 E HA -0.205 4.160 4.350 0.025 0.000 0.197 154 E C 1.689 178.231 176.600 -0.098 0.000 1.004 154 E CA 1.970 58.300 56.400 -0.117 0.000 0.805 154 E CB -0.653 28.894 29.700 -0.255 0.000 0.744 154 E HN 0.869 nan 8.360 nan 0.000 0.451 155 H N -0.360 118.791 119.070 0.135 0.000 2.457 155 H HA 0.010 4.575 4.556 0.015 0.000 0.294 155 H C 1.831 177.267 175.328 0.181 0.000 1.064 155 H CA 1.157 57.286 56.048 0.135 0.000 1.330 155 H CB 0.174 30.011 29.762 0.126 0.000 1.395 155 H HN 0.040 nan 8.280 nan 0.000 0.541 156 Q N 0.415 120.412 119.800 0.328 0.000 2.137 156 Q HA -0.038 4.317 4.340 0.025 0.000 0.198 156 Q C 2.283 178.416 176.000 0.223 0.000 0.960 156 Q CA 0.755 56.759 55.803 0.335 0.000 0.847 156 Q CB -0.088 28.901 28.738 0.418 0.000 0.915 156 Q HN 0.472 nan 8.270 nan 0.000 0.448 157 R N 0.518 121.082 120.500 0.107 0.000 2.081 157 R HA -0.073 4.281 4.340 0.025 0.000 0.235 157 R C 2.032 178.321 176.300 -0.019 0.000 1.131 157 R CA 1.243 57.352 56.100 0.015 0.000 0.960 157 R CB -0.111 30.168 30.300 -0.035 0.000 0.856 157 R HN 0.171 nan 8.270 nan 0.000 0.436 158 A N 0.522 123.356 122.820 0.025 0.000 1.883 158 A HA -0.246 4.089 4.320 0.025 0.000 0.217 158 A C 2.057 179.657 177.584 0.027 0.000 1.186 158 A CA 1.494 53.538 52.037 0.011 0.000 0.624 158 A CB -1.053 17.983 19.000 0.058 0.000 0.822 158 A HN 0.645 nan 8.150 nan 0.000 0.444 159 Y N 0.619 120.926 120.300 0.012 0.000 2.165 159 Y HA -0.175 4.492 4.550 0.195 0.000 0.286 159 Y C 1.903 177.798 175.900 -0.008 0.000 1.155 159 Y CA 1.922 60.025 58.100 0.004 0.000 1.164 159 Y CB -0.371 38.083 38.460 -0.010 0.000 0.978 159 Y HN 0.208 nan 8.280 nan 0.000 0.513 160 L N -0.188 120.895 121.223 -0.233 0.000 2.093 160 L HA -0.160 4.195 4.340 0.025 0.000 0.208 160 L C 2.290 179.032 176.870 -0.214 0.000 1.085 160 L CA 1.756 56.452 54.840 -0.240 0.000 0.755 160 L CB -0.423 41.652 42.059 0.027 0.000 0.904 160 L HN 0.281 nan 8.230 nan 0.000 0.435 161 E N -0.565 119.429 120.200 -0.343 0.000 2.102 161 E HA -0.103 4.261 4.350 0.025 0.000 0.190 161 E C 1.354 177.767 176.600 -0.311 0.000 0.971 161 E CA 0.754 56.796 56.400 -0.597 0.000 0.821 161 E CB 0.262 29.517 29.700 -0.743 0.000 0.777 161 E HN 0.471 nan 8.360 nan 0.000 0.460 162 D N 0.004 120.285 120.400 -0.198 0.000 2.429 162 D HA -0.026 4.628 4.640 0.025 0.000 0.242 162 D C 2.018 178.286 176.300 -0.053 0.000 1.076 162 D CA 1.104 55.044 54.000 -0.101 0.000 0.955 162 D CB -0.835 39.931 40.800 -0.056 0.000 1.076 162 D HN -0.051 nan 8.370 nan 0.000 0.448 163 T N 1.206 115.745 114.554 -0.025 0.000 2.607 163 T HA -0.216 4.149 4.350 0.025 0.000 0.267 163 T C 2.187 176.936 174.700 0.081 0.000 1.049 163 T CA 1.549 63.711 62.100 0.104 0.000 1.162 163 T CB -0.896 68.098 68.868 0.209 0.000 0.863 163 T HN 0.242 nan 8.240 nan 0.000 0.424 164 c N 1.313 119.724 118.600 -0.315 0.000 2.388 164 c HA -0.103 4.482 4.570 0.025 0.000 0.277 164 c C 2.820 176.917 174.090 0.012 0.000 1.210 164 c CA 0.962 57.150 56.329 -0.236 0.000 1.743 164 c CB -1.315 40.853 42.510 -0.570 0.000 2.047 164 c HN 0.418 nan 8.230 nan 0.000 0.458 165 V N 1.070 120.968 119.914 -0.026 0.000 2.287 165 V HA -0.253 3.882 4.120 0.025 0.000 0.248 165 V C 2.564 178.640 176.094 -0.030 0.000 1.053 165 V CA 2.523 64.815 62.300 -0.013 0.000 1.027 165 V CB -0.999 30.853 31.823 0.048 0.000 0.646 165 V HN 0.696 nan 8.190 nan 0.000 0.447 166 E N -1.075 119.137 120.200 0.019 0.000 2.070 166 E HA -0.290 4.075 4.350 0.025 0.000 0.197 166 E C 2.044 178.553 176.600 -0.152 0.000 1.004 166 E CA 2.194 58.575 56.400 -0.032 0.000 0.805 166 E CB -0.216 29.420 29.700 -0.107 0.000 0.744 166 E HN 0.739 nan 8.360 nan 0.000 0.451 167 W N 0.347 121.584 121.300 -0.105 0.000 2.476 167 W HA -0.038 4.516 4.660 -0.176 0.000 0.281 167 W C 2.183 178.475 176.519 -0.379 0.000 1.230 167 W CA 0.227 57.390 57.345 -0.302 0.000 1.287 167 W CB -0.287 29.041 29.460 -0.221 0.000 1.108 167 W HN 0.215 nan 8.180 nan 0.000 0.567 168 L N -0.145 121.136 121.223 0.096 0.000 2.127 168 L HA -0.216 4.139 4.340 0.025 0.000 0.211 168 L C 1.978 178.826 176.870 -0.037 0.000 1.089 168 L CA 2.160 57.062 54.840 0.104 0.000 0.757 168 L CB -1.112 40.960 42.059 0.021 0.000 0.899 168 L HN 0.121 nan 8.230 nan 0.000 0.434 169 H N -0.757 118.274 119.070 -0.065 0.000 2.363 169 H HA -0.069 4.500 4.556 0.022 0.000 0.301 169 H C 2.084 177.306 175.328 -0.176 0.000 1.074 169 H CA 1.459 57.435 56.048 -0.119 0.000 1.354 169 H CB 0.160 29.848 29.762 -0.124 0.000 1.397 169 H HN 0.312 nan 8.280 nan 0.000 0.516 170 K N 0.140 120.454 120.400 -0.143 0.000 2.097 170 K HA -0.159 4.175 4.320 0.025 0.000 0.206 170 K C 1.639 178.182 176.600 -0.095 0.000 1.049 170 K CA 1.278 57.431 56.287 -0.224 0.000 0.933 170 K CB -0.054 32.162 32.500 -0.474 0.000 0.717 170 K HN 0.292 nan 8.250 nan 0.000 0.442 171 Y N 1.192 121.523 120.300 0.051 0.000 2.163 171 Y HA -0.123 4.445 4.550 0.031 0.000 0.288 171 Y C 2.107 177.803 175.900 -0.340 0.000 1.136 171 Y CA 0.677 58.757 58.100 -0.034 0.000 1.147 171 Y CB -0.756 37.672 38.460 -0.052 0.000 0.987 171 Y HN -0.057 nan 8.280 nan 0.000 0.509 172 L N -0.330 120.810 121.223 -0.138 0.000 2.079 172 L HA -0.214 4.140 4.340 0.025 0.000 0.210 172 L C 2.556 179.273 176.870 -0.255 0.000 1.081 172 L CA 1.459 56.129 54.840 -0.283 0.000 0.752 172 L CB -0.408 41.487 42.059 -0.274 0.000 0.896 172 L HN 0.224 nan 8.230 nan 0.000 0.433 173 E N 0.423 120.531 120.200 -0.154 0.000 2.106 173 E HA -0.192 4.172 4.350 0.025 0.000 0.192 173 E C 2.143 178.672 176.600 -0.118 0.000 0.984 173 E CA 1.104 57.431 56.400 -0.121 0.000 0.806 173 E CB 0.148 29.795 29.700 -0.088 0.000 0.750 173 E HN 0.492 nan 8.360 nan 0.000 0.458 174 K N -0.819 119.525 120.400 -0.092 0.000 2.097 174 K HA -0.054 4.281 4.320 0.025 0.000 0.205 174 K C 1.702 178.215 176.600 -0.146 0.000 1.050 174 K CA 1.171 57.461 56.287 0.006 0.000 0.938 174 K CB 0.016 32.671 32.500 0.258 0.000 0.718 174 K HN 0.002 nan 8.250 nan 0.000 0.442 175 G N 1.210 109.622 108.800 -0.648 0.000 3.707 175 G HA2 0.002 3.977 3.960 0.025 0.000 0.286 175 G HA3 0.002 3.977 3.960 0.025 0.000 0.286 175 G C 0.783 175.324 174.900 -0.599 0.000 1.112 175 G CA -0.379 44.089 45.100 -1.054 0.000 0.861 175 G HN 0.093 nan 8.290 nan 0.000 0.534 176 K N 1.047 121.247 120.400 -0.334 0.000 2.044 176 K HA -0.205 4.130 4.320 0.025 0.000 0.210 176 K C 2.265 178.793 176.600 -0.120 0.000 1.049 176 K CA 2.024 58.193 56.287 -0.197 0.000 0.927 176 K CB 0.077 32.503 32.500 -0.124 0.000 0.713 176 K HN 0.226 nan 8.250 nan 0.000 0.443 177 E N 0.515 120.659 120.200 -0.094 0.000 2.108 177 E HA -0.244 4.120 4.350 0.025 0.000 0.203 177 E C 1.985 178.570 176.600 -0.026 0.000 1.022 177 E CA 2.440 58.812 56.400 -0.047 0.000 0.823 177 E CB -1.198 28.485 29.700 -0.028 0.000 0.744 177 E HN 0.692 nan 8.360 nan 0.000 0.456 178 T N -1.016 113.502 114.554 -0.061 0.000 3.065 178 T HA 0.032 4.397 4.350 0.025 0.000 0.234 178 T C 1.744 176.415 174.700 -0.050 0.000 1.017 178 T CA 0.286 62.367 62.100 -0.032 0.000 1.292 178 T CB -0.709 68.147 68.868 -0.019 0.000 1.005 178 T HN -0.014 nan 8.240 nan 0.000 0.423 179 L N 1.519 122.655 121.223 -0.145 0.000 2.149 179 L HA -0.114 4.241 4.340 0.025 0.000 0.223 179 L C 2.436 179.348 176.870 0.070 0.000 1.089 179 L CA 1.523 56.321 54.840 -0.072 0.000 0.800 179 L CB -1.483 40.427 42.059 -0.248 0.000 0.897 179 L HN 0.422 nan 8.230 nan 0.000 0.443 180 L N -2.177 119.069 121.223 0.039 0.000 2.567 180 L HA 0.026 4.381 4.340 0.025 0.000 0.225 180 L C 0.597 177.573 176.870 0.177 0.000 1.119 180 L CA -0.277 54.632 54.840 0.115 0.000 0.871 180 L CB -0.432 41.659 42.059 0.052 0.000 1.036 180 L HN 0.260 nan 8.230 nan 0.000 0.459 181 H N 1.348 120.465 119.070 0.077 0.000 2.742 181 H HA 0.317 4.888 4.556 0.024 0.000 0.302 181 H C -0.495 174.941 175.328 0.181 0.000 1.069 181 H CA -0.318 55.787 56.048 0.095 0.000 1.446 181 H CB 0.506 30.298 29.762 0.050 0.000 1.462 181 H HN -0.021 nan 8.280 nan 0.000 0.499 182 L N 4.930 126.011 121.223 -0.237 0.000 2.281 182 L HA 0.181 4.536 4.340 0.025 0.000 0.285 182 L C 0.149 176.778 176.870 -0.402 0.000 1.074 182 L CA -0.391 54.347 54.840 -0.170 0.000 0.817 182 L CB 0.747 42.803 42.059 -0.004 0.000 1.168 182 L HN 0.688 nan 8.230 nan 0.000 0.434 183 E N 7.179 127.297 120.200 -0.137 0.000 2.070 183 E HA 0.287 4.652 4.350 0.025 0.000 0.261 183 E C -2.361 174.391 176.600 0.253 0.000 0.926 183 E CA -2.113 54.306 56.400 0.031 0.000 0.760 183 E CB 0.912 30.689 29.700 0.127 0.000 1.133 183 E HN 0.185 nan 8.360 nan 0.000 0.420 184 P HA 0.149 nan 4.420 nan 0.000 0.272 184 P C -2.535 174.859 177.300 0.156 0.000 1.240 184 P CA -1.399 61.833 63.100 0.219 0.000 0.791 184 P CB 0.390 32.199 31.700 0.182 0.000 0.978 185 P HA 0.237 nan 4.420 nan 0.000 0.277 185 P C -0.708 176.684 177.300 0.153 0.000 1.240 185 P CA -0.204 62.991 63.100 0.159 0.000 0.798 185 P CB 0.561 32.276 31.700 0.026 0.000 0.979 186 K N 1.150 121.667 120.400 0.196 0.000 2.227 186 K HA 0.477 4.811 4.320 0.025 0.000 0.280 186 K C 0.536 177.278 176.600 0.237 0.000 1.041 186 K CA -0.130 56.263 56.287 0.177 0.000 0.905 186 K CB 0.543 33.137 32.500 0.156 0.000 1.068 186 K HN 0.493 nan 8.250 nan 0.000 0.470 187 T N 0.962 115.648 114.554 0.221 0.000 2.924 187 T HA 0.699 5.063 4.350 0.025 0.000 0.291 187 T C -0.989 173.928 174.700 0.362 0.000 1.045 187 T CA -0.670 61.588 62.100 0.264 0.000 1.015 187 T CB 1.150 70.100 68.868 0.136 0.000 1.103 187 T HN 0.789 nan 8.240 nan 0.000 0.496 188 H N -1.029 118.165 119.070 0.207 0.000 2.951 188 H HA 0.481 5.051 4.556 0.024 0.000 0.292 188 H C -2.342 173.197 175.328 0.352 0.000 1.412 188 H CA -0.779 55.405 56.048 0.226 0.000 1.206 188 H CB 0.618 30.485 29.762 0.175 0.000 1.862 188 H HN 0.609 nan 8.280 nan 0.000 0.502 189 V N 2.193 122.333 119.914 0.376 0.000 2.448 189 V HA 0.421 4.556 4.120 0.025 0.000 0.295 189 V C 0.515 176.900 176.094 0.485 0.000 1.025 189 V CA -0.166 62.366 62.300 0.388 0.000 0.859 189 V CB 1.501 33.605 31.823 0.469 0.000 0.988 189 V HN 0.986 nan 8.190 nan 0.000 0.431 190 T N 0.747 115.501 114.554 0.333 0.000 2.928 190 T HA 0.469 4.834 4.350 0.025 0.000 0.284 190 T C -0.471 174.083 174.700 -0.244 0.000 1.008 190 T CA -0.570 61.628 62.100 0.163 0.000 1.057 190 T CB 1.456 70.457 68.868 0.223 0.000 1.018 190 T HN 0.758 nan 8.240 nan 0.000 0.493 191 H N 1.713 120.478 119.070 -0.509 0.000 2.481 191 H HA 0.279 4.849 4.556 0.025 0.000 0.333 191 H C -1.135 173.813 175.328 -0.633 0.000 1.066 191 H CA -0.627 54.994 56.048 -0.711 0.000 1.209 191 H CB 0.774 30.014 29.762 -0.870 0.000 1.445 191 H HN 0.712 nan 8.280 nan 0.000 0.488 192 H N 6.443 125.025 119.070 -0.814 0.000 2.953 192 H HA 0.199 4.770 4.556 0.024 0.000 0.290 192 H C -2.566 172.401 175.328 -0.602 0.000 1.113 192 H CA -1.799 53.911 56.048 -0.563 0.000 1.454 192 H CB 1.669 31.241 29.762 -0.317 0.000 1.525 192 H HN 0.555 nan 8.280 nan 0.000 0.505 193 P HA 0.079 nan 4.420 nan 0.000 0.268 193 P C 0.709 177.933 177.300 -0.127 0.000 1.204 193 P CA 0.081 63.035 63.100 -0.244 0.000 0.768 193 P CB 1.538 33.194 31.700 -0.073 0.000 0.842 194 I N 0.929 121.439 120.570 -0.100 0.000 3.339 194 I HA -0.014 4.170 4.170 0.025 0.000 0.285 194 I C 1.399 177.499 176.117 -0.028 0.000 1.201 194 I CA 0.694 61.952 61.300 -0.070 0.000 1.434 194 I CB 0.153 38.105 38.000 -0.079 0.000 1.152 194 I HN 0.489 nan 8.210 nan 0.000 0.443 195 S N -1.252 114.448 115.700 -0.000 0.000 2.873 195 S HA 0.243 4.727 4.470 0.025 0.000 0.303 195 S C -0.380 174.258 174.600 0.064 0.000 1.222 195 S CA -0.711 57.519 58.200 0.049 0.000 0.923 195 S CB 1.001 64.254 63.200 0.088 0.000 1.286 195 S HN 0.060 nan 8.310 nan 0.000 0.571 196 D N -0.062 120.400 120.400 0.104 0.000 2.349 196 D HA 0.102 4.757 4.640 0.025 0.000 0.215 196 D C 0.820 177.049 176.300 -0.118 0.000 1.016 196 D CA 0.982 54.971 54.000 -0.018 0.000 0.870 196 D CB -0.065 40.684 40.800 -0.085 0.000 0.917 196 D HN 0.569 nan 8.370 nan 0.000 0.524 197 H N 0.582 119.645 119.070 -0.012 0.000 2.460 197 H HA 0.248 4.819 4.556 0.025 0.000 0.297 197 H C 0.603 175.914 175.328 -0.028 0.000 1.023 197 H CA 0.419 56.459 56.048 -0.014 0.000 1.321 197 H CB 0.604 30.356 29.762 -0.016 0.000 1.455 197 H HN 0.050 nan 8.280 nan 0.000 0.539 198 E N -0.095 120.162 120.200 0.095 0.000 2.316 198 E HA 0.763 5.127 4.350 0.025 0.000 0.258 198 E C -0.993 175.575 176.600 -0.055 0.000 0.952 198 E CA -1.162 55.234 56.400 -0.006 0.000 0.818 198 E CB 2.529 32.208 29.700 -0.035 0.000 1.260 198 E HN 0.238 nan 8.360 nan 0.000 0.416 199 A N 0.588 123.329 122.820 -0.130 0.000 2.565 199 A HA 0.412 4.747 4.320 0.025 0.000 0.298 199 A C -0.983 176.424 177.584 -0.295 0.000 1.062 199 A CA -0.688 51.221 52.037 -0.213 0.000 0.723 199 A CB 1.647 20.542 19.000 -0.175 0.000 1.282 199 A HN 0.368 nan 8.150 nan 0.000 0.400 200 T N 2.623 116.993 114.554 -0.307 0.000 2.817 200 T HA 0.523 4.888 4.350 0.025 0.000 0.293 200 T C -0.173 174.295 174.700 -0.387 0.000 0.964 200 T CA 0.125 62.037 62.100 -0.314 0.000 1.085 200 T CB -0.055 68.681 68.868 -0.220 0.000 0.921 200 T HN 0.410 nan 8.240 nan 0.000 0.502 201 L N 4.466 125.401 121.223 -0.481 0.000 2.265 201 L HA 0.560 4.915 4.340 0.025 0.000 0.289 201 L C 0.340 177.054 176.870 -0.261 0.000 1.033 201 L CA -0.670 53.888 54.840 -0.471 0.000 0.814 201 L CB 1.139 42.749 42.059 -0.749 0.000 1.203 201 L HN 0.433 nan 8.230 nan 0.000 0.423 202 R N 3.062 123.505 120.500 -0.095 0.000 2.409 202 R HA 0.378 4.733 4.340 0.025 0.000 0.313 202 R C -1.058 175.237 176.300 -0.008 0.000 0.953 202 R CA -0.389 55.651 56.100 -0.100 0.000 0.849 202 R CB 1.471 31.481 30.300 -0.483 0.000 1.171 202 R HN 0.695 nan 8.270 nan 0.000 0.458 203 c N 6.608 125.307 118.600 0.164 0.000 2.347 203 c HA 0.535 5.120 4.570 0.025 0.000 0.353 203 c C -0.772 173.255 174.090 -0.105 0.000 1.273 203 c CA -0.602 55.759 56.329 0.054 0.000 1.861 203 c CB -0.711 41.750 42.510 -0.083 0.000 2.420 203 c HN 0.884 nan 8.230 nan 0.000 0.542 204 W N 3.982 125.204 121.300 -0.130 0.000 2.516 204 W HA 0.623 5.297 4.660 0.024 0.000 0.343 204 W C -0.052 176.484 176.519 0.029 0.000 1.094 204 W CA -0.494 56.808 57.345 -0.072 0.000 1.250 204 W CB 1.365 30.600 29.460 -0.376 0.000 1.308 204 W HN 0.898 nan 8.180 nan 0.000 0.588 205 A N 3.577 126.654 122.820 0.430 0.000 2.446 205 A HA 0.781 5.116 4.320 0.025 0.000 0.282 205 A C -1.533 176.386 177.584 0.558 0.000 1.102 205 A CA -0.565 51.686 52.037 0.357 0.000 0.737 205 A CB 0.336 19.423 19.000 0.145 0.000 1.212 205 A HN 0.647 nan 8.150 nan 0.000 0.434 206 L N 1.234 122.737 121.223 0.466 0.000 2.354 206 L HA 0.752 5.107 4.340 0.025 0.000 0.269 206 L C 1.184 178.211 176.870 0.262 0.000 1.005 206 L CA -0.431 54.623 54.840 0.356 0.000 0.819 206 L CB 2.023 44.246 42.059 0.273 0.000 1.311 206 L HN 1.222 nan 8.230 nan 0.000 0.423 207 G N 1.898 110.749 108.800 0.086 0.000 2.356 207 G HA2 -0.294 3.681 3.960 0.025 0.000 0.296 207 G HA3 -0.294 3.681 3.960 0.025 0.000 0.296 207 G C -0.346 174.620 174.900 0.110 0.000 1.022 207 G CA 0.633 45.753 45.100 0.034 0.000 0.961 207 G HN 0.538 nan 8.290 nan 0.000 0.510 208 F N -1.876 118.155 119.950 0.135 0.000 2.450 208 F HA 0.897 5.438 4.527 0.024 0.000 0.328 208 F C -0.190 175.818 175.800 0.348 0.000 1.068 208 F CA -2.619 55.437 58.000 0.093 0.000 1.007 208 F CB 1.321 40.153 39.000 -0.280 0.000 1.251 208 F HN 0.217 nan 8.300 nan 0.000 0.492 209 Y N 1.834 122.441 120.300 0.511 0.000 2.424 209 Y HA 0.403 4.966 4.550 0.022 0.000 0.323 209 Y C -2.941 173.222 175.900 0.438 0.000 1.174 209 Y CA -2.317 56.075 58.100 0.488 0.000 1.060 209 Y CB 1.904 40.548 38.460 0.307 0.000 1.314 209 Y HN 0.540 nan 8.280 nan 0.000 0.439 210 P HA 0.140 nan 4.420 nan 0.000 0.280 210 P C 0.028 177.285 177.300 -0.072 0.000 1.278 210 P CA 0.772 63.429 63.100 -0.737 0.000 0.787 210 P CB 0.779 32.132 31.700 -0.578 0.000 1.163 211 A N -0.858 121.684 122.820 -0.463 0.000 1.930 211 A HA -0.114 4.221 4.320 0.025 0.000 0.217 211 A C 1.177 178.735 177.584 -0.043 0.000 1.175 211 A CA 1.082 52.797 52.037 -0.535 0.000 0.627 211 A CB -1.184 17.127 19.000 -1.149 0.000 0.815 211 A HN 0.582 nan 8.150 nan 0.000 0.443 212 E N -0.166 119.969 120.200 -0.108 0.000 2.558 212 E HA 0.332 4.697 4.350 0.025 0.000 0.255 212 E C -0.495 176.112 176.600 0.013 0.000 0.968 212 E CA 0.609 56.963 56.400 -0.077 0.000 0.939 212 E CB -0.066 29.558 29.700 -0.127 0.000 0.921 212 E HN 0.418 nan 8.360 nan 0.000 0.477 213 I N 2.481 123.015 120.570 -0.062 0.000 2.961 213 I HA 0.355 4.539 4.170 0.025 0.000 0.303 213 I C -1.449 174.589 176.117 -0.132 0.000 1.505 213 I CA -0.331 60.890 61.300 -0.133 0.000 0.964 213 I CB 2.218 39.910 38.000 -0.514 0.000 1.348 213 I HN 0.446 nan 8.210 nan 0.000 0.508 214 T N 5.358 119.832 114.554 -0.134 0.000 3.109 214 T HA 0.487 4.852 4.350 0.025 0.000 0.311 214 T C -1.229 173.410 174.700 -0.102 0.000 1.011 214 T CA -0.410 61.631 62.100 -0.100 0.000 1.026 214 T CB 1.336 70.161 68.868 -0.073 0.000 1.047 214 T HN 0.268 nan 8.240 nan 0.000 0.448 215 L N 3.851 125.015 121.223 -0.098 0.000 2.341 215 L HA 0.692 5.047 4.340 0.025 0.000 0.278 215 L C -0.168 176.644 176.870 -0.097 0.000 1.005 215 L CA -0.730 54.038 54.840 -0.121 0.000 0.818 215 L CB 1.945 43.941 42.059 -0.106 0.000 1.259 215 L HN 0.772 nan 8.230 nan 0.000 0.418 216 T N -1.352 113.139 114.554 -0.105 0.000 2.881 216 T HA 0.353 4.717 4.350 0.025 0.000 0.291 216 T C -0.901 173.790 174.700 -0.016 0.000 0.990 216 T CA -0.634 61.448 62.100 -0.031 0.000 0.976 216 T CB 0.938 69.790 68.868 -0.027 0.000 0.970 216 T HN 0.340 nan 8.240 nan 0.000 0.438 217 W N 2.014 123.389 121.300 0.126 0.000 2.316 217 W HA 0.524 5.199 4.660 0.025 0.000 0.321 217 W C 0.424 177.039 176.519 0.160 0.000 1.203 217 W CA -0.242 57.207 57.345 0.174 0.000 1.214 217 W CB 1.022 30.581 29.460 0.165 0.000 1.169 217 W HN 0.577 nan 8.180 nan 0.000 0.561 218 Q N 2.410 122.525 119.800 0.525 0.000 2.327 218 Q HA 0.152 4.507 4.340 0.025 0.000 0.265 218 Q C -0.218 175.879 176.000 0.162 0.000 0.993 218 Q CA -0.853 55.116 55.803 0.277 0.000 0.885 218 Q CB 2.669 31.507 28.738 0.167 0.000 1.379 218 Q HN 0.666 nan 8.270 nan 0.000 0.408 219 Q N 1.250 120.994 119.800 -0.093 0.000 3.083 219 Q HA 0.384 4.738 4.340 0.025 0.000 0.205 219 Q C -0.136 175.725 176.000 -0.231 0.000 1.165 219 Q CA 0.139 55.664 55.803 -0.464 0.000 0.365 219 Q CB 0.586 28.621 28.738 -1.173 0.000 5.649 219 Q HN 0.659 nan 8.270 nan 0.000 0.298 220 D N -1.444 118.807 120.400 -0.248 0.000 2.153 220 D HA 0.067 4.722 4.640 0.025 0.000 0.388 220 D C 0.130 176.395 176.300 -0.059 0.000 1.014 220 D CA 0.388 54.322 54.000 -0.109 0.000 0.906 220 D CB -0.244 40.507 40.800 -0.083 0.000 1.552 220 D HN 0.510 nan 8.370 nan 0.000 0.522 221 G N 1.636 110.406 108.800 -0.049 0.000 2.404 221 G HA2 0.235 4.210 3.960 0.025 0.000 0.289 221 G HA3 0.235 4.210 3.960 0.025 0.000 0.289 221 G C -0.166 174.721 174.900 -0.021 0.000 1.074 221 G CA -0.137 44.949 45.100 -0.024 0.000 1.210 221 G HN 0.168 nan 8.290 nan 0.000 0.434 222 E N 2.592 122.780 120.200 -0.019 0.000 2.127 222 E HA 0.248 4.613 4.350 0.025 0.000 0.262 222 E C 1.005 177.595 176.600 -0.017 0.000 1.144 222 E CA -0.491 55.903 56.400 -0.010 0.000 1.144 222 E CB 0.825 30.519 29.700 -0.009 0.000 1.297 222 E HN 0.493 nan 8.360 nan 0.000 0.469 223 G N 2.087 110.879 108.800 -0.013 0.000 2.334 223 G HA2 0.015 3.989 3.960 0.025 0.000 0.261 223 G HA3 0.015 3.989 3.960 0.025 0.000 0.261 223 G C 0.238 175.153 174.900 0.025 0.000 1.257 223 G CA 0.012 45.082 45.100 -0.049 0.000 0.935 223 G HN 0.578 nan 8.290 nan 0.000 0.480 224 H N 0.118 119.191 119.070 0.005 0.000 1.452 224 H HA -0.280 4.291 4.556 0.025 0.000 0.090 224 H C 0.813 176.150 175.328 0.013 0.000 0.623 224 H CA 2.092 58.145 56.048 0.010 0.000 1.901 224 H CB -1.325 28.447 29.762 0.016 0.000 2.257 224 H HN 1.312 nan 8.280 nan 0.000 0.961 225 T N -0.055 114.615 114.554 0.193 0.000 4.124 225 T HA 0.286 4.650 4.350 0.025 0.000 0.292 225 T C 0.229 175.011 174.700 0.137 0.000 0.676 225 T CA 0.531 62.764 62.100 0.223 0.000 0.903 225 T CB 0.355 69.388 68.868 0.275 0.000 1.257 225 T HN 0.490 nan 8.240 nan 0.000 0.466 226 Q N 1.657 121.519 119.800 0.103 0.000 2.019 226 Q HA 0.197 4.552 4.340 0.025 0.000 0.195 226 Q C -0.335 175.710 176.000 0.075 0.000 0.981 226 Q CA 0.303 56.182 55.803 0.128 0.000 0.832 226 Q CB 0.108 28.928 28.738 0.137 0.000 0.902 226 Q HN 0.807 nan 8.270 nan 0.000 0.461 227 D N 1.529 121.947 120.400 0.030 0.000 2.927 227 D HA -0.106 4.549 4.640 0.025 0.000 0.236 227 D C -1.207 175.108 176.300 0.025 0.000 1.163 227 D CA 0.905 54.909 54.000 0.008 0.000 0.801 227 D CB -1.003 39.790 40.800 -0.011 0.000 0.975 227 D HN 0.159 nan 8.370 nan 0.000 0.413 228 T N 0.706 115.292 114.554 0.054 0.000 2.895 228 T HA 0.323 4.688 4.350 0.025 0.000 0.283 228 T C 0.429 175.166 174.700 0.061 0.000 1.014 228 T CA -0.735 61.415 62.100 0.085 0.000 1.037 228 T CB 2.365 71.339 68.868 0.177 0.000 1.006 228 T HN 0.111 nan 8.240 nan 0.000 0.468 229 E N 1.733 121.981 120.200 0.080 0.000 2.223 229 E HA 0.328 4.692 4.350 0.025 0.000 0.282 229 E C -1.395 175.219 176.600 0.024 0.000 1.046 229 E CA -0.539 55.900 56.400 0.066 0.000 0.857 229 E CB 0.526 30.308 29.700 0.136 0.000 1.055 229 E HN 0.240 nan 8.360 nan 0.000 0.409 230 L N 6.259 127.418 121.223 -0.107 0.000 2.372 230 L HA 0.270 4.624 4.340 0.025 0.000 0.274 230 L C -0.729 175.926 176.870 -0.359 0.000 0.988 230 L CA -0.842 53.862 54.840 -0.227 0.000 0.833 230 L CB 1.610 43.601 42.059 -0.114 0.000 1.236 230 L HN 0.352 nan 8.230 nan 0.000 0.410 231 V N 1.849 121.377 119.914 -0.643 0.000 2.644 231 V HA 0.500 4.635 4.120 0.025 0.000 0.295 231 V C 0.282 176.178 176.094 -0.331 0.000 1.053 231 V CA -0.733 61.244 62.300 -0.539 0.000 0.987 231 V CB 1.452 32.788 31.823 -0.812 0.000 1.006 231 V HN 0.908 nan 8.190 nan 0.000 0.472 232 E N 2.825 122.902 120.200 -0.204 0.000 2.498 232 E HA 0.033 4.397 4.350 0.025 0.000 0.252 232 E C 0.043 176.594 176.600 -0.081 0.000 1.025 232 E CA -0.140 56.188 56.400 -0.120 0.000 0.938 232 E CB 0.232 29.884 29.700 -0.081 0.000 0.947 232 E HN 0.918 nan 8.360 nan 0.000 0.478 233 T N 5.758 120.288 114.554 -0.040 0.000 2.777 233 T HA -0.117 4.248 4.350 0.025 0.000 0.273 233 T C 0.214 174.974 174.700 0.101 0.000 1.016 233 T CA 0.683 62.820 62.100 0.061 0.000 1.156 233 T CB -0.102 68.808 68.868 0.071 0.000 1.019 233 T HN 0.485 nan 8.240 nan 0.000 0.503 234 R N 3.949 124.541 120.500 0.154 0.000 2.803 234 R HA 0.608 4.963 4.340 0.025 0.000 0.276 234 R C -3.172 173.240 176.300 0.188 0.000 0.978 234 R CA -2.553 53.640 56.100 0.154 0.000 0.939 234 R CB 1.486 31.837 30.300 0.084 0.000 1.179 234 R HN 0.256 nan 8.270 nan 0.000 0.472 235 P HA 0.094 nan 4.420 nan 0.000 0.282 235 P C 0.013 177.220 177.300 -0.154 0.000 1.262 235 P CA -0.138 62.861 63.100 -0.169 0.000 0.773 235 P CB 1.720 33.346 31.700 -0.123 0.000 0.879 236 A N 3.745 126.424 122.820 -0.235 0.000 2.067 236 A HA 0.196 4.530 4.320 0.025 0.000 0.219 236 A C 1.718 179.237 177.584 -0.108 0.000 1.158 236 A CA 1.487 53.448 52.037 -0.126 0.000 0.661 236 A CB -1.275 17.647 19.000 -0.130 0.000 0.801 236 A HN 0.692 nan 8.150 nan 0.000 0.452 237 G N -0.396 108.313 108.800 -0.153 0.000 2.179 237 G HA2 -0.240 3.735 3.960 0.025 0.000 0.220 237 G HA3 -0.240 3.735 3.960 0.025 0.000 0.220 237 G C 0.287 175.127 174.900 -0.099 0.000 0.990 237 G CA 0.764 45.801 45.100 -0.105 0.000 0.646 237 G HN 0.892 nan 8.290 nan 0.000 0.517 238 D N -0.306 120.023 120.400 -0.120 0.000 2.538 238 D HA 0.436 5.091 4.640 0.025 0.000 0.231 238 D C 1.572 177.811 176.300 -0.100 0.000 1.229 238 D CA 0.520 54.468 54.000 -0.087 0.000 0.828 238 D CB -0.226 40.537 40.800 -0.061 0.000 1.035 238 D HN 1.519 nan 8.370 nan 0.000 0.495 239 G N 0.473 109.178 108.800 -0.157 0.000 2.234 239 G HA2 -0.272 3.702 3.960 0.025 0.000 0.235 239 G HA3 -0.272 3.702 3.960 0.025 0.000 0.235 239 G C 0.558 175.325 174.900 -0.221 0.000 0.997 239 G CA 0.418 45.433 45.100 -0.142 0.000 0.623 239 G HN 0.804 nan 8.290 nan 0.000 0.514 240 T N -1.147 113.241 114.554 -0.278 0.000 2.897 240 T HA 0.790 5.154 4.350 0.025 0.000 0.278 240 T C -0.079 174.187 174.700 -0.723 0.000 0.981 240 T CA -0.636 61.295 62.100 -0.282 0.000 0.973 240 T CB 1.963 70.767 68.868 -0.107 0.000 1.092 240 T HN 0.428 nan 8.240 nan 0.000 0.543 241 F N -0.184 119.478 119.950 -0.481 0.000 2.598 241 F HA 0.616 5.157 4.527 0.023 0.000 0.327 241 F C 0.428 175.636 175.800 -0.986 0.000 1.057 241 F CA -0.978 56.595 58.000 -0.711 0.000 0.957 241 F CB 2.175 40.726 39.000 -0.747 0.000 1.278 241 F HN 0.614 nan 8.300 nan 0.000 0.484 242 Q N 0.823 120.510 119.800 -0.188 0.000 2.495 242 Q HA 0.738 5.093 4.340 0.025 0.000 0.287 242 Q C -1.436 174.791 176.000 0.378 0.000 1.078 242 Q CA -1.365 54.543 55.803 0.174 0.000 0.793 242 Q CB 3.840 32.721 28.738 0.237 0.000 1.459 242 Q HN 0.589 nan 8.270 nan 0.000 0.422 243 K N 0.673 121.344 120.400 0.452 0.000 2.711 243 K HA 0.459 4.794 4.320 0.025 0.000 0.294 243 K C -2.114 174.614 176.600 0.212 0.000 1.037 243 K CA -0.608 55.806 56.287 0.211 0.000 0.858 243 K CB 1.867 34.488 32.500 0.201 0.000 1.521 243 K HN 0.818 nan 8.250 nan 0.000 0.386 244 W N 0.235 121.485 121.300 -0.083 0.000 3.153 244 W HA 0.752 5.427 4.660 0.026 0.000 0.316 244 W C -2.174 174.247 176.519 -0.163 0.000 1.255 244 W CA -0.917 56.273 57.345 -0.258 0.000 1.192 244 W CB 1.009 30.016 29.460 -0.756 0.000 1.400 244 W HN 0.715 nan 8.180 nan 0.000 0.568 245 A N 1.484 124.549 122.820 0.409 0.000 2.393 245 A HA 0.914 5.249 4.320 0.025 0.000 0.306 245 A C -1.203 176.800 177.584 0.699 0.000 1.050 245 A CA -0.350 51.951 52.037 0.440 0.000 0.724 245 A CB 1.395 20.554 19.000 0.265 0.000 1.248 245 A HN 1.396 nan 8.150 nan 0.000 0.424 246 A N 1.007 124.165 122.820 0.563 0.000 2.413 246 A HA 0.912 5.247 4.320 0.025 0.000 0.307 246 A C -0.687 176.850 177.584 -0.078 0.000 1.087 246 A CA -0.421 51.739 52.037 0.206 0.000 0.750 246 A CB 1.590 20.643 19.000 0.088 0.000 1.296 246 A HN 2.246 nan 8.150 nan 0.000 0.423 247 V N 0.741 120.398 119.914 -0.429 0.000 3.182 247 V HA 0.746 4.881 4.120 0.025 0.000 0.308 247 V C -1.502 174.317 176.094 -0.458 0.000 1.240 247 V CA -0.511 61.508 62.300 -0.469 0.000 1.063 247 V CB 2.349 33.732 31.823 -0.733 0.000 1.076 247 V HN 0.903 nan 8.190 nan 0.000 0.446 248 V N 3.637 123.332 119.914 -0.366 0.000 2.384 248 V HA 0.615 4.750 4.120 0.025 0.000 0.287 248 V C -0.288 175.585 176.094 -0.368 0.000 1.020 248 V CA -0.412 61.700 62.300 -0.314 0.000 0.850 248 V CB 1.350 33.062 31.823 -0.185 0.000 0.987 248 V HN 0.670 nan 8.190 nan 0.000 0.436 249 V N 6.761 126.426 119.914 -0.415 0.000 2.815 249 V HA 0.491 4.626 4.120 0.025 0.000 0.314 249 V C -2.468 173.513 176.094 -0.189 0.000 1.064 249 V CA -2.393 59.655 62.300 -0.421 0.000 0.952 249 V CB 2.465 33.887 31.823 -0.669 0.000 1.020 249 V HN 0.676 nan 8.190 nan 0.000 0.439 250 P HA 0.204 nan 4.420 nan 0.000 0.276 250 P C -0.365 176.929 177.300 -0.010 0.000 1.235 250 P CA 0.045 63.138 63.100 -0.011 0.000 0.772 250 P CB 0.474 32.196 31.700 0.037 0.000 0.871 251 S N 2.528 118.228 115.700 -0.000 0.000 2.558 251 S HA 0.236 4.720 4.470 0.025 0.000 0.291 251 S C 1.709 176.321 174.600 0.020 0.000 1.306 251 S CA 1.082 59.286 58.200 0.007 0.000 1.056 251 S CB -0.464 62.739 63.200 0.005 0.000 0.836 251 S HN 0.919 nan 8.310 nan 0.000 0.504 252 G N 2.154 110.973 108.800 0.032 0.000 2.304 252 G HA2 -0.274 3.701 3.960 0.025 0.000 0.252 252 G HA3 -0.274 3.701 3.960 0.025 0.000 0.252 252 G C 0.443 175.390 174.900 0.079 0.000 1.014 252 G CA 0.370 45.501 45.100 0.052 0.000 0.619 252 G HN 0.705 nan 8.290 nan 0.000 0.525 253 E N 0.476 120.726 120.200 0.083 0.000 2.463 253 E HA 0.207 4.572 4.350 0.025 0.000 0.193 253 E C 1.738 178.462 176.600 0.207 0.000 1.041 253 E CA 0.276 56.761 56.400 0.141 0.000 0.879 253 E CB 0.163 29.956 29.700 0.156 0.000 0.997 253 E HN 0.563 nan 8.360 nan 0.000 0.478 254 E N 1.471 121.747 120.200 0.127 0.000 2.035 254 E HA -0.263 4.101 4.350 0.025 0.000 0.204 254 E C 1.702 178.505 176.600 0.339 0.000 1.025 254 E CA 1.502 57.972 56.400 0.117 0.000 0.835 254 E CB -0.248 29.481 29.700 0.049 0.000 0.764 254 E HN 0.137 nan 8.360 nan 0.000 0.457 255 Q N 0.026 120.025 119.800 0.332 0.000 2.458 255 Q HA -0.145 4.209 4.340 0.025 0.000 0.215 255 Q C 1.250 177.405 176.000 0.259 0.000 0.989 255 Q CA 1.100 57.083 55.803 0.300 0.000 0.895 255 Q CB -0.174 28.684 28.738 0.200 0.000 0.934 255 Q HN 0.176 nan 8.270 nan 0.000 0.475 256 R N -0.533 120.132 120.500 0.275 0.000 2.335 256 R HA 0.078 4.433 4.340 0.025 0.000 0.223 256 R C -0.606 175.662 176.300 -0.054 0.000 0.940 256 R CA 0.059 56.213 56.100 0.091 0.000 1.086 256 R CB 0.332 30.631 30.300 -0.002 0.000 1.073 256 R HN 0.188 nan 8.270 nan 0.000 0.504 257 Y N 0.010 120.433 120.300 0.205 0.000 2.364 257 Y HA 0.243 4.807 4.550 0.024 0.000 0.340 257 Y C 0.491 176.674 175.900 0.472 0.000 0.975 257 Y CA -0.977 57.327 58.100 0.339 0.000 1.089 257 Y CB 2.032 40.640 38.460 0.246 0.000 1.192 257 Y HN -0.109 nan 8.280 nan 0.000 0.454 258 T N -0.967 113.908 114.554 0.535 0.000 2.876 258 T HA 0.506 4.870 4.350 0.025 0.000 0.289 258 T C -1.105 173.532 174.700 -0.105 0.000 1.014 258 T CA -0.829 61.382 62.100 0.185 0.000 0.986 258 T CB 1.334 70.206 68.868 0.008 0.000 1.021 258 T HN 0.764 nan 8.240 nan 0.000 0.458 259 c N 3.782 122.045 118.600 -0.561 0.000 2.301 259 c HA 0.616 5.201 4.570 0.025 0.000 0.323 259 c C -0.625 173.177 174.090 -0.480 0.000 1.265 259 c CA -0.493 55.323 56.329 -0.856 0.000 1.503 259 c CB -1.484 40.243 42.510 -1.305 0.000 2.195 259 c HN 1.035 nan 8.230 nan 0.000 0.477 260 H N 3.483 122.384 119.070 -0.283 0.000 2.604 260 H HA 0.461 5.032 4.556 0.024 0.000 0.306 260 H C -0.066 175.166 175.328 -0.159 0.000 1.075 260 H CA -0.063 55.888 56.048 -0.162 0.000 1.357 260 H CB 0.984 30.684 29.762 -0.103 0.000 1.426 260 H HN 0.500 nan 8.280 nan 0.000 0.470 261 V N 4.842 124.722 119.914 -0.056 0.000 2.347 261 V HA 0.241 4.376 4.120 0.025 0.000 0.280 261 V C -0.153 175.921 176.094 -0.034 0.000 1.021 261 V CA -0.714 61.544 62.300 -0.070 0.000 0.847 261 V CB 1.069 32.840 31.823 -0.087 0.000 0.990 261 V HN 0.773 nan 8.190 nan 0.000 0.444 262 Q N 3.744 123.519 119.800 -0.041 0.000 2.333 262 Q HA 0.666 5.021 4.340 0.025 0.000 0.268 262 Q C -1.109 174.892 176.000 0.001 0.000 1.007 262 Q CA -0.591 55.200 55.803 -0.020 0.000 0.810 262 Q CB 2.620 31.340 28.738 -0.030 0.000 1.264 262 Q HN 0.879 nan 8.270 nan 0.000 0.452 263 H N -0.077 118.925 119.070 -0.114 0.000 3.014 263 H HA 0.099 4.670 4.556 0.025 0.000 0.337 263 H C -0.025 175.258 175.328 -0.074 0.000 1.320 263 H CA -0.399 55.571 56.048 -0.131 0.000 1.128 263 H CB 1.693 31.347 29.762 -0.180 0.000 1.862 263 H HN 0.631 nan 8.280 nan 0.000 0.536 264 E N 1.586 121.400 120.200 -0.643 0.000 2.047 264 E HA -0.064 4.301 4.350 0.025 0.000 0.191 264 E C 1.688 178.185 176.600 -0.172 0.000 0.987 264 E CA 1.362 57.535 56.400 -0.378 0.000 0.799 264 E CB -0.439 29.005 29.700 -0.427 0.000 0.752 264 E HN 0.782 nan 8.360 nan 0.000 0.449 265 G N 0.476 109.229 108.800 -0.079 0.000 2.625 265 G HA2 -0.059 3.916 3.960 0.025 0.000 0.214 265 G HA3 -0.059 3.916 3.960 0.025 0.000 0.214 265 G C 0.467 175.444 174.900 0.127 0.000 1.132 265 G CA 0.072 45.242 45.100 0.116 0.000 0.782 265 G HN 0.084 nan 8.290 nan 0.000 0.538 266 L N 1.184 122.476 121.223 0.116 0.000 2.275 266 L HA 0.263 4.618 4.340 0.025 0.000 0.288 266 L C -0.777 176.121 176.870 0.047 0.000 1.046 266 L CA -1.944 52.947 54.840 0.083 0.000 0.805 266 L CB 1.907 44.013 42.059 0.078 0.000 1.193 266 L HN -0.076 nan 8.230 nan 0.000 0.426 267 P HA -0.174 nan 4.420 nan 0.000 0.218 267 P C -0.213 177.098 177.300 0.019 0.000 1.146 267 P CA 1.403 64.520 63.100 0.029 0.000 0.820 267 P CB 0.232 31.950 31.700 0.031 0.000 0.778 268 E N -1.803 118.409 120.200 0.021 0.000 2.439 268 E HA 0.406 4.771 4.350 0.025 0.000 0.279 268 E C -3.115 173.495 176.600 0.018 0.000 1.077 268 E CA -2.383 54.026 56.400 0.015 0.000 0.849 268 E CB 0.210 29.918 29.700 0.014 0.000 1.408 268 E HN -0.176 nan 8.360 nan 0.000 0.457 269 P HA 0.091 nan 4.420 nan 0.000 0.271 269 P C -0.154 177.149 177.300 0.006 0.000 1.226 269 P CA -0.216 62.895 63.100 0.018 0.000 0.765 269 P CB 0.810 32.532 31.700 0.037 0.000 0.835 270 V N 4.067 123.974 119.914 -0.011 0.000 2.686 270 V HA 0.258 4.393 4.120 0.025 0.000 0.295 270 V C 0.897 176.936 176.094 -0.091 0.000 1.057 270 V CA 0.268 62.550 62.300 -0.030 0.000 1.012 270 V CB 1.229 33.043 31.823 -0.015 0.000 1.006 270 V HN 0.586 nan 8.190 nan 0.000 0.477 271 T N 5.876 120.359 114.554 -0.119 0.000 2.807 271 T HA 0.576 4.941 4.350 0.025 0.000 0.279 271 T C -0.840 173.768 174.700 -0.154 0.000 0.993 271 T CA -0.401 61.556 62.100 -0.239 0.000 0.970 271 T CB 0.920 69.627 68.868 -0.268 0.000 0.950 271 T HN 0.204 nan 8.240 nan 0.000 0.441 272 L N 3.215 124.329 121.223 -0.181 0.000 2.334 272 L HA 0.612 4.967 4.340 0.025 0.000 0.276 272 L C 0.957 177.836 176.870 0.015 0.000 1.014 272 L CA -0.371 54.434 54.840 -0.058 0.000 0.815 272 L CB 1.854 43.887 42.059 -0.044 0.000 1.268 272 L HN 0.698 nan 8.230 nan 0.000 0.428 273 R N 1.596 122.181 120.500 0.141 0.000 2.444 273 R HA 0.112 4.467 4.340 0.025 0.000 0.201 273 R C -0.561 176.011 176.300 0.454 0.000 0.861 273 R CA 0.105 56.364 56.100 0.265 0.000 1.034 273 R CB 1.052 31.456 30.300 0.173 0.000 1.347 273 R HN 0.593 nan 8.270 nan 0.000 0.659 274 W N 0.000 121.382 121.300 0.136 0.000 2.388 274 W HA 0.000 4.675 4.660 0.024 0.000 0.303 274 W CA 0.000 57.420 57.345 0.126 0.000 1.226 274 W CB 0.000 29.558 29.460 0.164 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535