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 1eey_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.831 174.900 -0.115 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 2 S N -0.007 115.578 115.700 -0.190 0.000 2.593 2 S HA 0.619 5.089 4.470 -0.001 0.000 0.269 2 S C -0.465 173.829 174.600 -0.511 0.000 1.334 2 S CA -0.165 57.922 58.200 -0.189 0.000 1.015 2 S CB 0.313 63.452 63.200 -0.102 0.000 0.912 2 S HN 0.514 nan 8.310 nan 0.000 0.541 3 H N -0.278 118.790 119.070 -0.003 0.000 3.008 3 H HA 0.589 5.144 4.556 -0.001 0.000 0.354 3 H C -0.732 174.585 175.328 -0.018 0.000 1.252 3 H CA -0.620 55.406 56.048 -0.035 0.000 1.117 3 H CB 1.853 31.527 29.762 -0.147 0.000 1.857 3 H HN 0.707 nan 8.280 nan 0.000 0.547 4 S N 0.911 116.695 115.700 0.141 0.000 2.570 4 S HA 0.630 5.099 4.470 -0.001 0.000 0.270 4 S C -0.906 173.777 174.600 0.139 0.000 1.149 4 S CA -0.976 57.294 58.200 0.116 0.000 0.837 4 S CB 2.814 66.060 63.200 0.076 0.000 1.124 4 S HN 0.604 nan 8.310 nan 0.000 0.465 5 M N 2.361 122.054 119.600 0.155 0.000 2.267 5 M HA 0.634 5.114 4.480 -0.001 0.000 0.289 5 M C -1.631 174.757 176.300 0.147 0.000 1.043 5 M CA -0.358 55.056 55.300 0.189 0.000 0.928 5 M CB 1.607 34.355 32.600 0.247 0.000 1.613 5 M HN 0.969 nan 8.290 nan 0.000 0.450 6 R N 3.117 123.651 120.500 0.057 0.000 2.668 6 R HA 0.491 4.831 4.340 -0.001 0.000 0.272 6 R C -2.206 173.854 176.300 -0.400 0.000 1.019 6 R CA -0.884 55.128 56.100 -0.147 0.000 0.894 6 R CB 1.305 31.421 30.300 -0.305 0.000 1.228 6 R HN 0.612 nan 8.270 nan 0.000 0.460 7 Y N 1.106 121.121 120.300 -0.476 0.000 2.352 7 Y HA 0.472 5.021 4.550 -0.001 0.000 0.339 7 Y C -0.586 174.668 175.900 -1.076 0.000 0.992 7 Y CA -0.686 57.000 58.100 -0.690 0.000 1.100 7 Y CB 1.645 39.649 38.460 -0.761 0.000 1.192 7 Y HN 0.419 nan 8.280 nan 0.000 0.458 8 F N 3.819 123.419 119.950 -0.583 0.000 2.444 8 F HA 0.564 5.091 4.527 -0.001 0.000 0.342 8 F C -1.043 174.327 175.800 -0.717 0.000 1.121 8 F CA -0.973 56.755 58.000 -0.453 0.000 0.997 8 F CB 0.927 39.801 39.000 -0.210 0.000 1.130 8 F HN 0.221 nan 8.300 nan 0.000 0.454 9 F N 0.857 120.824 119.950 0.027 0.000 2.518 9 F HA 0.588 5.114 4.527 -0.001 0.000 0.323 9 F C -0.139 175.535 175.800 -0.211 0.000 1.129 9 F CA -0.877 57.023 58.000 -0.165 0.000 0.920 9 F CB 2.201 41.138 39.000 -0.105 0.000 1.160 9 F HN 0.226 nan 8.300 nan 0.000 0.440 10 T N 1.339 115.798 114.554 -0.157 0.000 2.812 10 T HA 0.476 4.825 4.350 -0.001 0.000 0.282 10 T C -0.800 173.857 174.700 -0.071 0.000 0.990 10 T CA -0.815 61.230 62.100 -0.093 0.000 0.960 10 T CB 1.628 70.450 68.868 -0.075 0.000 0.948 10 T HN 0.520 nan 8.240 nan 0.000 0.438 11 S N 2.519 118.259 115.700 0.068 0.000 2.519 11 S HA 0.724 5.194 4.470 -0.001 0.000 0.309 11 S C -0.987 173.712 174.600 0.165 0.000 1.100 11 S CA -0.531 57.800 58.200 0.218 0.000 1.059 11 S CB 0.661 64.061 63.200 0.332 0.000 1.008 11 S HN 0.492 nan 8.310 nan 0.000 0.478 12 V N 4.861 124.865 119.914 0.151 0.000 2.482 12 V HA 0.466 4.585 4.120 -0.001 0.000 0.295 12 V C 0.162 176.325 176.094 0.116 0.000 1.026 12 V CA -0.896 61.472 62.300 0.113 0.000 0.856 12 V CB 1.656 33.515 31.823 0.060 0.000 1.001 12 V HN 1.012 nan 8.190 nan 0.000 0.424 13 S N 5.049 120.825 115.700 0.127 0.000 2.572 13 S HA 0.494 4.963 4.470 -0.001 0.000 0.279 13 S C 0.040 174.679 174.600 0.066 0.000 1.341 13 S CA -0.569 57.698 58.200 0.112 0.000 1.043 13 S CB 0.665 63.954 63.200 0.148 0.000 0.887 13 S HN 0.710 nan 8.310 nan 0.000 0.516 14 R N 1.615 122.150 120.500 0.058 0.000 2.585 14 R HA 0.294 4.633 4.340 -0.001 0.000 0.278 14 R C -3.013 173.307 176.300 0.033 0.000 1.663 14 R CA -1.733 54.388 56.100 0.035 0.000 1.592 14 R CB 0.895 31.215 30.300 0.033 0.000 1.200 14 R HN 0.464 nan 8.270 nan 0.000 0.611 15 P HA -0.079 nan 4.420 nan 0.000 0.258 15 P C 0.876 178.189 177.300 0.021 0.000 1.172 15 P CA 1.268 64.387 63.100 0.031 0.000 0.762 15 P CB 0.625 32.342 31.700 0.029 0.000 0.764 16 G N 3.688 112.501 108.800 0.023 0.000 2.196 16 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.268 16 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.268 16 G C 0.760 175.669 174.900 0.015 0.000 0.975 16 G CA -0.007 45.103 45.100 0.017 0.000 0.648 16 G HN 0.583 nan 8.290 nan 0.000 0.538 17 R N -0.038 120.472 120.500 0.017 0.000 2.613 17 R HA 0.481 4.820 4.340 -0.001 0.000 0.361 17 R C 1.384 177.695 176.300 0.019 0.000 1.072 17 R CA 0.443 56.552 56.100 0.015 0.000 1.089 17 R CB 0.450 30.757 30.300 0.012 0.000 1.343 17 R HN 1.318 nan 8.270 nan 0.000 0.571 18 G N 1.569 110.383 108.800 0.022 0.000 2.508 18 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.220 18 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.220 18 G C -0.643 174.278 174.900 0.035 0.000 1.287 18 G CA -0.593 44.523 45.100 0.026 0.000 0.916 18 G HN 0.275 nan 8.290 nan 0.000 0.574 19 E N 1.882 122.105 120.200 0.039 0.000 2.418 19 E HA 0.498 4.847 4.350 -0.001 0.000 0.261 19 E C -1.922 174.719 176.600 0.068 0.000 1.070 19 E CA -0.638 55.794 56.400 0.053 0.000 0.931 19 E CB 0.451 30.184 29.700 0.056 0.000 0.954 19 E HN 0.347 nan 8.360 nan 0.000 0.439 20 P HA 0.128 nan 4.420 nan 0.000 0.275 20 P C -1.106 176.280 177.300 0.144 0.000 1.227 20 P CA -0.282 62.886 63.100 0.114 0.000 0.781 20 P CB 0.613 32.394 31.700 0.135 0.000 0.906 21 R N 2.800 123.380 120.500 0.133 0.000 2.438 21 R HA 0.440 4.779 4.340 -0.001 0.000 0.287 21 R C -1.463 174.978 176.300 0.235 0.000 1.077 21 R CA 0.070 56.251 56.100 0.135 0.000 1.034 21 R CB -0.583 29.758 30.300 0.069 0.000 0.993 21 R HN 0.365 nan 8.270 nan 0.000 0.459 22 F N 5.759 125.756 119.950 0.077 0.000 2.539 22 F HA 0.563 5.090 4.527 -0.001 0.000 0.318 22 F C -1.308 174.571 175.800 0.131 0.000 1.135 22 F CA -0.984 57.094 58.000 0.131 0.000 0.915 22 F CB 1.168 40.301 39.000 0.223 0.000 1.176 22 F HN 0.410 nan 8.300 nan 0.000 0.440 23 I N 5.462 125.675 120.570 -0.594 0.000 2.533 23 I HA 0.722 4.891 4.170 -0.001 0.000 0.290 23 I C -0.894 174.910 176.117 -0.523 0.000 1.056 23 I CA -0.958 60.094 61.300 -0.413 0.000 1.057 23 I CB 1.937 39.809 38.000 -0.214 0.000 1.240 23 I HN 0.733 nan 8.210 nan 0.000 0.423 24 A N 5.965 128.624 122.820 -0.269 0.000 2.386 24 A HA 0.933 5.253 4.320 -0.001 0.000 0.311 24 A C -0.830 176.673 177.584 -0.135 0.000 1.068 24 A CA -0.598 51.306 52.037 -0.221 0.000 0.743 24 A CB 1.914 20.945 19.000 0.051 0.000 1.258 24 A HN 0.654 nan 8.150 nan 0.000 0.429 25 V N -0.825 118.984 119.914 -0.175 0.000 2.971 25 V HA 0.986 5.106 4.120 -0.001 0.000 0.309 25 V C -0.034 176.007 176.094 -0.088 0.000 1.130 25 V CA -0.097 62.135 62.300 -0.114 0.000 0.964 25 V CB 1.475 33.274 31.823 -0.039 0.000 1.029 25 V HN 1.594 nan 8.190 nan 0.000 0.427 26 G N 1.576 110.179 108.800 -0.329 0.000 2.495 26 G HA2 0.741 4.700 3.960 -0.001 0.000 0.318 26 G HA3 0.741 4.700 3.960 -0.001 0.000 0.318 26 G C -2.040 172.717 174.900 -0.239 0.000 1.257 26 G CA -0.698 44.080 45.100 -0.537 0.000 0.962 26 G HN 0.708 nan 8.290 nan 0.000 0.483 27 Y N -0.056 120.352 120.300 0.181 0.000 2.545 27 Y HA 0.557 5.107 4.550 -0.001 0.000 0.348 27 Y C -0.235 175.897 175.900 0.387 0.000 1.002 27 Y CA -0.833 57.504 58.100 0.396 0.000 1.039 27 Y CB 2.958 41.600 38.460 0.304 0.000 1.271 27 Y HN 0.375 nan 8.280 nan 0.000 0.467 28 V N 3.892 124.095 119.914 0.482 0.000 2.376 28 V HA 0.309 4.428 4.120 -0.001 0.000 0.287 28 V C -0.356 175.935 176.094 0.330 0.000 1.015 28 V CA -0.752 61.703 62.300 0.258 0.000 0.834 28 V CB 0.805 32.659 31.823 0.052 0.000 1.001 28 V HN 0.982 nan 8.190 nan 0.000 0.428 29 D N 3.315 123.882 120.400 0.279 0.000 3.845 29 D HA -0.228 4.412 4.640 -0.001 0.000 0.144 29 D C 0.520 177.008 176.300 0.313 0.000 0.889 29 D CA 1.786 55.940 54.000 0.256 0.000 1.096 29 D CB -0.299 40.686 40.800 0.308 0.000 0.515 29 D HN 0.687 nan 8.370 nan 0.000 0.525 30 D N 0.635 121.258 120.400 0.373 0.000 2.388 30 D HA 0.137 4.776 4.640 -0.001 0.000 0.221 30 D C -0.226 176.497 176.300 0.706 0.000 1.133 30 D CA 0.430 54.707 54.000 0.462 0.000 0.831 30 D CB 0.276 41.271 40.800 0.325 0.000 0.962 30 D HN 0.056 nan 8.370 nan 0.000 0.502 31 T N 0.989 115.937 114.554 0.657 0.000 2.770 31 T HA 0.173 4.523 4.350 -0.001 0.000 0.283 31 T C 0.032 174.930 174.700 0.329 0.000 0.988 31 T CA -0.538 61.855 62.100 0.488 0.000 0.957 31 T CB 2.504 71.626 68.868 0.423 0.000 0.930 31 T HN -0.060 nan 8.240 nan 0.000 0.443 32 Q N 2.330 122.085 119.800 -0.075 0.000 2.327 32 Q HA 0.304 4.644 4.340 -0.001 0.000 0.254 32 Q C -0.206 175.721 176.000 -0.121 0.000 0.952 32 Q CA -0.192 55.252 55.803 -0.599 0.000 0.884 32 Q CB 0.374 28.622 28.738 -0.816 0.000 1.224 32 Q HN 0.819 nan 8.270 nan 0.000 0.422 33 F N 2.006 121.750 119.950 -0.345 0.000 2.834 33 F HA 0.306 4.833 4.527 -0.001 0.000 0.332 33 F C -0.432 175.219 175.800 -0.249 0.000 1.056 33 F CA -0.380 57.383 58.000 -0.394 0.000 1.178 33 F CB 0.187 38.817 39.000 -0.616 0.000 1.037 33 F HN 0.185 nan 8.300 nan 0.000 0.580 34 V N 0.249 119.750 119.914 -0.687 0.000 3.188 34 V HA 0.872 4.992 4.120 -0.001 0.000 0.305 34 V C -0.885 175.055 176.094 -0.257 0.000 1.232 34 V CA -1.122 60.965 62.300 -0.355 0.000 1.043 34 V CB 2.037 33.684 31.823 -0.293 0.000 1.068 34 V HN 0.640 nan 8.190 nan 0.000 0.439 35 R N 1.346 121.797 120.500 -0.082 0.000 2.716 35 R HA 0.826 5.166 4.340 -0.001 0.000 0.271 35 R C -2.423 173.944 176.300 0.111 0.000 1.028 35 R CA -0.674 55.402 56.100 -0.040 0.000 0.883 35 R CB 2.031 32.273 30.300 -0.097 0.000 1.250 35 R HN 1.079 nan 8.270 nan 0.000 0.465 36 F N 1.544 121.466 119.950 -0.046 0.000 2.588 36 F HA 0.422 4.948 4.527 -0.001 0.000 0.318 36 F C -1.845 173.954 175.800 -0.002 0.000 1.155 36 F CA -0.726 57.284 58.000 0.016 0.000 0.967 36 F CB 2.320 41.381 39.000 0.102 0.000 1.236 36 F HN 0.687 nan 8.300 nan 0.000 0.455 37 D N 3.179 123.126 120.400 -0.755 0.000 2.505 37 D HA 0.185 4.825 4.640 -0.001 0.000 0.250 37 D C 0.773 176.650 176.300 -0.705 0.000 1.164 37 D CA 0.147 53.830 54.000 -0.529 0.000 0.870 37 D CB 2.083 42.708 40.800 -0.292 0.000 1.160 37 D HN 0.584 nan 8.370 nan 0.000 0.549 38 S N 2.726 118.177 115.700 -0.415 0.000 2.420 38 S HA -0.213 4.257 4.470 -0.001 0.000 0.237 38 S C 0.929 175.461 174.600 -0.114 0.000 1.023 38 S CA 1.072 59.182 58.200 -0.149 0.000 0.991 38 S CB 0.041 63.359 63.200 0.197 0.000 0.792 38 S HN 0.385 nan 8.310 nan 0.000 0.488 39 D N 1.811 122.140 120.400 -0.119 0.000 2.339 39 D HA 0.471 5.111 4.640 -0.001 0.000 0.217 39 D C 0.737 176.976 176.300 -0.102 0.000 1.050 39 D CA 0.575 54.528 54.000 -0.078 0.000 0.856 39 D CB 0.166 40.934 40.800 -0.054 0.000 0.922 39 D HN 0.625 nan 8.370 nan 0.000 0.518 40 A N 0.269 122.990 122.820 -0.166 0.000 2.332 40 A HA 0.583 4.902 4.320 -0.001 0.000 0.258 40 A C 1.533 179.054 177.584 -0.105 0.000 1.087 40 A CA 0.204 52.154 52.037 -0.145 0.000 0.802 40 A CB 0.692 19.576 19.000 -0.193 0.000 1.042 40 A HN 0.130 nan 8.150 nan 0.000 0.489 41 A N 0.662 123.437 122.820 -0.076 0.000 1.929 41 A HA -0.022 4.297 4.320 -0.001 0.000 0.216 41 A C 2.395 179.960 177.584 -0.032 0.000 1.176 41 A CA 2.173 54.182 52.037 -0.046 0.000 0.628 41 A CB -1.060 17.916 19.000 -0.040 0.000 0.816 41 A HN 1.631 nan 8.150 nan 0.000 0.444 42 S N -1.872 113.804 115.700 -0.041 0.000 2.383 42 S HA -0.168 4.301 4.470 -0.001 0.000 0.227 42 S C 0.908 175.531 174.600 0.039 0.000 1.026 42 S CA 1.232 59.425 58.200 -0.011 0.000 0.981 42 S CB -0.285 62.900 63.200 -0.026 0.000 0.818 42 S HN 0.527 nan 8.310 nan 0.000 0.472 43 Q N 0.258 120.080 119.800 0.035 0.000 2.487 43 Q HA -0.127 4.213 4.340 -0.001 0.000 0.279 43 Q C -0.502 175.720 176.000 0.369 0.000 1.228 43 Q CA 0.991 56.902 55.803 0.180 0.000 0.873 43 Q CB -1.653 27.179 28.738 0.156 0.000 1.260 43 Q HN 0.774 nan 8.270 nan 0.000 0.471 44 R N -0.752 119.940 120.500 0.319 0.000 2.808 44 R HA 0.592 4.931 4.340 -0.001 0.000 0.272 44 R C -0.066 176.480 176.300 0.409 0.000 0.995 44 R CA -1.237 55.060 56.100 0.328 0.000 0.917 44 R CB 0.931 31.327 30.300 0.160 0.000 1.217 44 R HN 0.082 nan 8.270 nan 0.000 0.471 45 M N 1.737 121.558 119.600 0.368 0.000 2.239 45 M HA 0.103 4.582 4.480 -0.001 0.000 0.348 45 M C -0.786 175.671 176.300 0.262 0.000 1.239 45 M CA 1.092 56.617 55.300 0.375 0.000 1.114 45 M CB 0.435 33.246 32.600 0.351 0.000 1.641 45 M HN 0.409 nan 8.290 nan 0.000 0.453 46 E N 5.958 126.235 120.200 0.128 0.000 2.288 46 E HA 0.531 4.881 4.350 -0.001 0.000 0.268 46 E C -2.601 173.897 176.600 -0.170 0.000 0.885 46 E CA -2.129 54.170 56.400 -0.168 0.000 0.767 46 E CB 1.557 31.165 29.700 -0.153 0.000 1.220 46 E HN 0.477 nan 8.360 nan 0.000 0.427 47 P HA 0.187 nan 4.420 nan 0.000 0.280 47 P C -0.284 176.905 177.300 -0.185 0.000 1.244 47 P CA -0.387 62.597 63.100 -0.192 0.000 0.784 47 P CB 1.080 32.586 31.700 -0.324 0.000 0.913 48 R N 1.067 121.462 120.500 -0.176 0.000 2.549 48 R HA 0.486 4.825 4.340 -0.001 0.000 0.344 48 R C 0.089 176.270 176.300 -0.198 0.000 0.979 48 R CA -0.386 55.603 56.100 -0.185 0.000 1.140 48 R CB 0.484 30.666 30.300 -0.197 0.000 1.377 48 R HN 0.556 nan 8.270 nan 0.000 0.541 49 A N 0.757 123.402 122.820 -0.292 0.000 2.422 49 A HA 0.630 4.949 4.320 -0.001 0.000 0.302 49 A C -2.254 175.077 177.584 -0.421 0.000 1.041 49 A CA -1.328 50.471 52.037 -0.397 0.000 0.708 49 A CB 1.983 20.541 19.000 -0.737 0.000 1.257 49 A HN -0.178 nan 8.150 nan 0.000 0.414 50 P HA -0.163 nan 4.420 nan 0.000 0.216 50 P C 1.400 178.673 177.300 -0.046 0.000 1.153 50 P CA 1.796 64.846 63.100 -0.083 0.000 0.858 50 P CB -0.069 31.644 31.700 0.023 0.000 0.789 51 W N -1.059 120.247 121.300 0.010 0.000 2.721 51 W HA 0.029 4.688 4.660 -0.001 0.000 0.245 51 W C 1.067 177.595 176.519 0.016 0.000 1.276 51 W CA 0.089 57.438 57.345 0.006 0.000 1.342 51 W CB -1.203 28.245 29.460 -0.020 0.000 1.135 51 W HN -0.032 nan 8.180 nan 0.000 0.654 52 I N 1.294 121.623 120.570 -0.401 0.000 3.941 52 I HA 0.027 4.196 4.170 -0.001 0.000 0.321 52 I C 2.126 178.284 176.117 0.068 0.000 1.284 52 I CA 0.605 61.742 61.300 -0.272 0.000 1.226 52 I CB -0.220 37.491 38.000 -0.482 0.000 1.045 52 I HN -0.156 nan 8.210 nan 0.000 0.420 53 E N -0.064 120.172 120.200 0.060 0.000 2.265 53 E HA -0.255 4.095 4.350 -0.001 0.000 0.196 53 E C 1.611 178.323 176.600 0.186 0.000 0.996 53 E CA 0.771 57.254 56.400 0.138 0.000 0.832 53 E CB 0.004 29.710 29.700 0.010 0.000 0.756 53 E HN 0.519 nan 8.360 nan 0.000 0.491 54 Q N 0.647 120.530 119.800 0.137 0.000 2.369 54 Q HA -0.023 4.317 4.340 -0.001 0.000 0.206 54 Q C 0.196 176.275 176.000 0.132 0.000 0.963 54 Q CA 0.570 56.450 55.803 0.128 0.000 0.894 54 Q CB 0.209 29.015 28.738 0.112 0.000 0.965 54 Q HN 0.112 nan 8.270 nan 0.000 0.475 55 E N 0.491 120.745 120.200 0.089 0.000 2.413 55 E HA 0.118 4.468 4.350 -0.001 0.000 0.263 55 E C 0.393 177.090 176.600 0.163 0.000 1.015 55 E CA 0.371 56.749 56.400 -0.037 0.000 0.916 55 E CB 0.487 29.795 29.700 -0.654 0.000 0.947 55 E HN 0.279 nan 8.360 nan 0.000 0.440 56 G N 2.903 111.798 108.800 0.158 0.000 2.588 56 G HA2 0.125 4.085 3.960 -0.001 0.000 0.278 56 G HA3 0.125 4.085 3.960 -0.001 0.000 0.278 56 G C -1.385 173.703 174.900 0.313 0.000 1.307 56 G CA -0.748 44.487 45.100 0.225 0.000 1.016 56 G HN 0.339 nan 8.290 nan 0.000 0.503 57 P HA -0.106 nan 4.420 nan 0.000 0.220 57 P C 1.270 178.711 177.300 0.235 0.000 1.148 57 P CA 0.845 64.130 63.100 0.309 0.000 0.803 57 P CB 0.284 32.105 31.700 0.202 0.000 0.782 58 E N -0.431 119.874 120.200 0.176 0.000 2.110 58 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 58 E C 1.992 178.648 176.600 0.094 0.000 0.988 58 E CA 1.056 57.531 56.400 0.126 0.000 0.804 58 E CB -0.677 29.097 29.700 0.125 0.000 0.745 58 E HN 0.268 nan 8.360 nan 0.000 0.458 59 Y N -0.691 119.568 120.300 -0.068 0.000 2.163 59 Y HA -0.203 4.347 4.550 -0.001 0.000 0.288 59 Y C 2.024 177.723 175.900 -0.336 0.000 1.136 59 Y CA 2.004 59.948 58.100 -0.260 0.000 1.147 59 Y CB -0.700 37.506 38.460 -0.423 0.000 0.987 59 Y HN 0.024 nan 8.280 nan 0.000 0.509 60 W N 0.657 122.128 121.300 0.285 0.000 2.388 60 W HA -0.126 4.534 4.660 -0.001 0.000 0.294 60 W C 2.047 178.587 176.519 0.034 0.000 1.212 60 W CA 0.969 58.408 57.345 0.158 0.000 1.271 60 W CB -0.361 29.201 29.460 0.169 0.000 1.126 60 W HN 0.046 nan 8.180 nan 0.000 0.535 61 D N -0.424 120.103 120.400 0.212 0.000 2.117 61 D HA -0.113 4.527 4.640 -0.001 0.000 0.198 61 D C 2.413 178.723 176.300 0.016 0.000 0.982 61 D CA 1.828 55.896 54.000 0.113 0.000 0.828 61 D CB -1.059 39.798 40.800 0.096 0.000 0.967 61 D HN 0.165 nan 8.370 nan 0.000 0.464 62 G N 0.854 109.623 108.800 -0.053 0.000 2.433 62 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 62 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 62 G C 1.485 176.267 174.900 -0.197 0.000 1.186 62 G CA 0.459 45.481 45.100 -0.130 0.000 0.779 62 G HN 0.142 nan 8.290 nan 0.000 0.543 63 E N 0.410 120.428 120.200 -0.304 0.000 2.204 63 E HA -0.063 4.286 4.350 -0.001 0.000 0.194 63 E C 2.684 179.186 176.600 -0.163 0.000 0.989 63 E CA 1.012 57.225 56.400 -0.313 0.000 0.824 63 E CB -0.534 28.884 29.700 -0.469 0.000 0.756 63 E HN 0.324 nan 8.360 nan 0.000 0.477 64 T N 0.882 115.403 114.554 -0.055 0.000 2.777 64 T HA -0.110 4.239 4.350 -0.001 0.000 0.266 64 T C 1.939 176.566 174.700 -0.121 0.000 1.040 64 T CA 1.026 63.107 62.100 -0.032 0.000 1.141 64 T CB 0.004 68.921 68.868 0.082 0.000 0.868 64 T HN 0.125 nan 8.240 nan 0.000 0.444 65 R N 1.019 121.466 120.500 -0.088 0.000 2.073 65 R HA -0.053 4.287 4.340 -0.001 0.000 0.234 65 R C 2.314 178.543 176.300 -0.119 0.000 1.134 65 R CA 1.426 57.473 56.100 -0.089 0.000 0.952 65 R CB -0.040 30.223 30.300 -0.061 0.000 0.850 65 R HN 0.298 nan 8.270 nan 0.000 0.433 66 K N -0.236 120.081 120.400 -0.138 0.000 2.097 66 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 66 K C 1.950 178.464 176.600 -0.144 0.000 1.050 66 K CA 1.051 57.269 56.287 -0.115 0.000 0.938 66 K CB -0.117 32.298 32.500 -0.141 0.000 0.718 66 K HN 0.073 nan 8.250 nan 0.000 0.442 67 V N 1.705 121.449 119.914 -0.284 0.000 2.667 67 V HA -0.205 3.915 4.120 -0.001 0.000 0.252 67 V C 1.746 177.619 176.094 -0.367 0.000 1.065 67 V CA 1.690 63.775 62.300 -0.359 0.000 1.083 67 V CB -0.176 31.405 31.823 -0.403 0.000 0.692 67 V HN 0.229 nan 8.190 nan 0.000 0.468 68 K N -0.131 120.036 120.400 -0.388 0.000 2.155 68 K HA 0.003 4.322 4.320 -0.001 0.000 0.203 68 K C 2.218 178.704 176.600 -0.189 0.000 1.052 68 K CA 1.219 57.315 56.287 -0.318 0.000 0.948 68 K CB -0.312 32.071 32.500 -0.195 0.000 0.728 68 K HN 0.549 nan 8.250 nan 0.000 0.448 69 A N 0.822 123.575 122.820 -0.111 0.000 1.930 69 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 69 A C 1.627 179.161 177.584 -0.084 0.000 1.175 69 A CA 1.472 53.463 52.037 -0.078 0.000 0.627 69 A CB -0.629 18.345 19.000 -0.044 0.000 0.815 69 A HN 0.247 nan 8.150 nan 0.000 0.443 70 H N -0.744 118.196 119.070 -0.217 0.000 2.321 70 H HA -0.070 4.485 4.556 -0.001 0.000 0.300 70 H C 2.626 177.755 175.328 -0.332 0.000 1.087 70 H CA 1.546 57.483 56.048 -0.186 0.000 1.319 70 H CB -0.353 29.359 29.762 -0.084 0.000 1.379 70 H HN 0.482 nan 8.280 nan 0.000 0.501 71 S N -0.231 115.117 115.700 -0.586 0.000 2.359 71 S HA -0.255 4.215 4.470 -0.001 0.000 0.224 71 S C 2.174 176.503 174.600 -0.451 0.000 1.035 71 S CA 1.669 59.186 58.200 -1.137 0.000 1.018 71 S CB -0.095 62.671 63.200 -0.723 0.000 0.876 71 S HN 0.342 nan 8.310 nan 0.000 0.448 72 Q N 0.441 120.088 119.800 -0.255 0.000 2.119 72 Q HA -0.014 4.326 4.340 -0.001 0.000 0.201 72 Q C 2.172 178.091 176.000 -0.136 0.000 0.972 72 Q CA 2.032 57.746 55.803 -0.149 0.000 0.847 72 Q CB -0.955 27.715 28.738 -0.113 0.000 0.903 72 Q HN 0.552 nan 8.270 nan 0.000 0.433 73 T N -0.650 113.796 114.554 -0.179 0.000 2.708 73 T HA -0.158 4.191 4.350 -0.001 0.000 0.266 73 T C 1.104 175.683 174.700 -0.203 0.000 1.037 73 T CA 1.776 63.747 62.100 -0.215 0.000 1.146 73 T CB -0.344 68.329 68.868 -0.325 0.000 0.865 73 T HN 0.484 nan 8.240 nan 0.000 0.435 74 H N -0.005 119.026 119.070 -0.064 0.000 2.524 74 H HA 0.175 4.731 4.556 -0.001 0.000 0.282 74 H C 2.377 177.725 175.328 0.033 0.000 1.016 74 H CA 0.756 56.833 56.048 0.049 0.000 1.270 74 H CB 0.077 29.930 29.762 0.151 0.000 1.394 74 H HN 0.135 nan 8.280 nan 0.000 0.568 75 R N 0.328 120.862 120.500 0.058 0.000 2.119 75 R HA -0.051 4.288 4.340 -0.001 0.000 0.222 75 R C 1.491 177.796 176.300 0.008 0.000 1.088 75 R CA 0.743 56.868 56.100 0.043 0.000 0.984 75 R CB 0.100 30.402 30.300 0.003 0.000 0.884 75 R HN 0.174 nan 8.270 nan 0.000 0.447 76 V N 1.299 121.194 119.914 -0.032 0.000 2.488 76 V HA -0.165 3.955 4.120 -0.001 0.000 0.246 76 V C 1.534 177.577 176.094 -0.084 0.000 1.046 76 V CA 1.695 63.958 62.300 -0.062 0.000 1.053 76 V CB -0.298 31.476 31.823 -0.081 0.000 0.679 76 V HN 0.302 nan 8.190 nan 0.000 0.458 77 D N 0.397 120.759 120.400 -0.063 0.000 2.123 77 D HA -0.153 4.486 4.640 -0.001 0.000 0.196 77 D C 2.173 178.412 176.300 -0.102 0.000 0.992 77 D CA 1.249 55.199 54.000 -0.084 0.000 0.833 77 D CB -0.262 40.564 40.800 0.042 0.000 0.954 77 D HN 0.318 nan 8.370 nan 0.000 0.455 78 L N 0.536 121.763 121.223 0.006 0.000 2.013 78 L HA -0.157 4.183 4.340 -0.001 0.000 0.212 78 L C 2.584 179.429 176.870 -0.041 0.000 1.073 78 L CA 1.626 56.487 54.840 0.035 0.000 0.753 78 L CB -0.729 41.403 42.059 0.120 0.000 0.890 78 L HN 0.109 nan 8.230 nan 0.000 0.432 79 G N -1.309 107.454 108.800 -0.062 0.000 2.408 79 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.217 79 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.217 79 G C 1.557 176.340 174.900 -0.194 0.000 1.150 79 G CA 1.107 46.155 45.100 -0.088 0.000 0.776 79 G HN 0.286 nan 8.290 nan 0.000 0.542 80 T N 1.611 115.988 114.554 -0.295 0.000 2.643 80 T HA -0.075 4.274 4.350 -0.001 0.000 0.264 80 T C 2.438 176.690 174.700 -0.748 0.000 1.045 80 T CA 1.083 62.854 62.100 -0.548 0.000 1.155 80 T CB -0.320 68.183 68.868 -0.607 0.000 0.863 80 T HN 0.139 nan 8.240 nan 0.000 0.420 81 L N 0.599 121.450 121.223 -0.619 0.000 2.079 81 L HA -0.121 4.219 4.340 -0.001 0.000 0.210 81 L C 2.981 179.724 176.870 -0.211 0.000 1.081 81 L CA 1.232 55.750 54.840 -0.537 0.000 0.752 81 L CB -0.525 40.959 42.059 -0.959 0.000 0.896 81 L HN 0.127 nan 8.230 nan 0.000 0.433 82 R N 0.436 120.836 120.500 -0.166 0.000 2.105 82 R HA -0.157 4.182 4.340 -0.001 0.000 0.239 82 R C 2.123 178.415 176.300 -0.013 0.000 1.135 82 R CA 1.704 57.782 56.100 -0.036 0.000 0.967 82 R CB -0.553 29.740 30.300 -0.013 0.000 0.861 82 R HN 0.453 nan 8.270 nan 0.000 0.442 83 G N -0.576 108.160 108.800 -0.108 0.000 2.394 83 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.215 83 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.215 83 G C 1.111 176.018 174.900 0.011 0.000 1.165 83 G CA 0.276 45.334 45.100 -0.071 0.000 0.784 83 G HN 0.268 nan 8.290 nan 0.000 0.535 84 Y N 0.127 120.329 120.300 -0.164 0.000 2.165 84 Y HA -0.076 4.474 4.550 -0.001 0.000 0.286 84 Y C 1.892 177.580 175.900 -0.353 0.000 1.155 84 Y CA 0.225 58.136 58.100 -0.315 0.000 1.164 84 Y CB -0.726 37.428 38.460 -0.509 0.000 0.978 84 Y HN 0.327 nan 8.280 nan 0.000 0.513 85 Y N -0.590 119.799 120.300 0.149 0.000 2.571 85 Y HA 0.194 4.744 4.550 -0.001 0.000 0.275 85 Y C 0.392 176.335 175.900 0.072 0.000 1.179 85 Y CA -0.933 57.235 58.100 0.112 0.000 1.242 85 Y CB -0.807 37.743 38.460 0.150 0.000 1.126 85 Y HN -0.010 nan 8.280 nan 0.000 0.524 86 N N 2.184 120.975 118.700 0.153 0.000 2.650 86 N HA -0.232 4.508 4.740 -0.001 0.000 0.272 86 N C -0.942 174.637 175.510 0.115 0.000 1.058 86 N CA 0.705 53.818 53.050 0.104 0.000 0.765 86 N CB -0.473 38.064 38.487 0.083 0.000 0.902 86 N HN 0.509 nan 8.380 nan 0.000 0.551 87 Q N -0.485 119.381 119.800 0.110 0.000 2.297 87 Q HA 0.499 4.838 4.340 -0.001 0.000 0.268 87 Q C 0.018 176.085 176.000 0.112 0.000 1.045 87 Q CA -0.898 54.973 55.803 0.113 0.000 0.861 87 Q CB 1.631 30.418 28.738 0.081 0.000 1.344 87 Q HN 0.333 nan 8.270 nan 0.000 0.452 88 S N 0.355 116.133 115.700 0.129 0.000 2.560 88 S HA -0.075 4.394 4.470 -0.001 0.000 0.284 88 S C 0.625 175.301 174.600 0.127 0.000 1.327 88 S CA 0.012 58.276 58.200 0.108 0.000 1.055 88 S CB 0.570 63.826 63.200 0.093 0.000 0.868 88 S HN 0.715 nan 8.310 nan 0.000 0.506 89 E N 2.598 122.852 120.200 0.089 0.000 2.494 89 E HA 0.118 4.467 4.350 -0.001 0.000 0.193 89 E C 1.285 177.933 176.600 0.079 0.000 1.074 89 E CA 0.364 56.817 56.400 0.088 0.000 0.867 89 E CB -0.176 29.558 29.700 0.057 0.000 0.924 89 E HN 0.755 nan 8.360 nan 0.000 0.502 90 A N 0.065 122.928 122.820 0.073 0.000 2.063 90 A HA 0.260 4.579 4.320 -0.001 0.000 0.211 90 A C 1.281 178.880 177.584 0.026 0.000 1.177 90 A CA 0.450 52.514 52.037 0.045 0.000 0.759 90 A CB 0.214 19.233 19.000 0.032 0.000 0.857 90 A HN 0.234 nan 8.150 nan 0.000 0.468 91 G N -0.220 108.600 108.800 0.034 0.000 2.476 91 G HA2 0.408 4.368 3.960 -0.001 0.000 0.269 91 G HA3 0.408 4.368 3.960 -0.001 0.000 0.269 91 G C -0.025 174.761 174.900 -0.190 0.000 1.195 91 G CA 0.361 45.411 45.100 -0.084 0.000 0.843 91 G HN 0.255 nan 8.290 nan 0.000 0.545 92 S N 0.191 115.715 115.700 -0.293 0.000 2.537 92 S HA 0.489 4.959 4.470 -0.001 0.000 0.275 92 S C -0.409 173.876 174.600 -0.525 0.000 1.272 92 S CA -0.713 57.339 58.200 -0.247 0.000 1.050 92 S CB 0.219 63.340 63.200 -0.133 0.000 0.961 92 S HN 0.580 nan 8.310 nan 0.000 0.496 93 H N 1.697 120.787 119.070 0.034 0.000 2.894 93 H HA 0.486 5.042 4.556 -0.001 0.000 0.368 93 H C -0.712 174.645 175.328 0.050 0.000 1.181 93 H CA -0.567 55.485 56.048 0.008 0.000 1.146 93 H CB 1.912 31.734 29.762 0.100 0.000 1.839 93 H HN 0.541 nan 8.280 nan 0.000 0.557 94 T N 1.866 116.495 114.554 0.126 0.000 2.848 94 T HA 0.421 4.770 4.350 -0.001 0.000 0.285 94 T C -0.113 174.710 174.700 0.206 0.000 0.995 94 T CA -0.808 61.365 62.100 0.123 0.000 0.970 94 T CB 1.422 70.310 68.868 0.032 0.000 0.976 94 T HN 0.465 nan 8.240 nan 0.000 0.441 95 V N 1.358 121.398 119.914 0.210 0.000 2.604 95 V HA 0.791 4.911 4.120 -0.001 0.000 0.305 95 V C -1.068 175.028 176.094 0.003 0.000 1.043 95 V CA -0.887 61.511 62.300 0.162 0.000 0.888 95 V CB 1.801 33.762 31.823 0.230 0.000 0.995 95 V HN 0.869 nan 8.190 nan 0.000 0.429 96 Q N 2.785 122.516 119.800 -0.115 0.000 2.397 96 Q HA 0.686 5.025 4.340 -0.001 0.000 0.275 96 Q C -1.017 174.891 176.000 -0.153 0.000 1.090 96 Q CA -0.738 55.025 55.803 -0.067 0.000 0.809 96 Q CB 3.309 32.062 28.738 0.026 0.000 1.362 96 Q HN 0.860 nan 8.270 nan 0.000 0.431 97 R N 2.295 122.830 120.500 0.058 0.000 2.621 97 R HA 0.606 4.945 4.340 -0.001 0.000 0.284 97 R C -1.775 174.701 176.300 0.293 0.000 0.998 97 R CA -0.591 55.624 56.100 0.192 0.000 0.895 97 R CB 1.674 32.207 30.300 0.388 0.000 1.195 97 R HN 0.604 nan 8.270 nan 0.000 0.450 98 M N 5.199 124.906 119.600 0.178 0.000 2.326 98 M HA 0.356 4.836 4.480 -0.001 0.000 0.292 98 M C -2.147 174.230 176.300 0.129 0.000 1.081 98 M CA -0.652 54.637 55.300 -0.019 0.000 0.919 98 M CB 1.832 34.352 32.600 -0.133 0.000 1.634 98 M HN 0.701 nan 8.290 nan 0.000 0.451 99 Y N 1.643 122.002 120.300 0.098 0.000 2.581 99 Y HA 0.918 5.468 4.550 -0.001 0.000 0.337 99 Y C -0.595 175.487 175.900 0.304 0.000 1.108 99 Y CA -0.511 57.753 58.100 0.273 0.000 1.033 99 Y CB 1.175 39.905 38.460 0.451 0.000 1.318 99 Y HN 0.942 nan 8.280 nan 0.000 0.459 100 G N -0.363 108.823 108.800 0.643 0.000 2.321 100 G HA2 0.495 4.454 3.960 -0.001 0.000 0.296 100 G HA3 0.495 4.454 3.960 -0.001 0.000 0.296 100 G C -1.649 173.560 174.900 0.514 0.000 1.287 100 G CA -0.414 44.998 45.100 0.520 0.000 0.846 100 G HN 1.617 nan 8.290 nan 0.000 0.508 101 c N -0.869 117.969 118.600 0.397 0.000 2.898 101 c HA 0.906 5.475 4.570 -0.001 0.000 0.304 101 c C -1.312 172.937 174.090 0.264 0.000 1.237 101 c CA -1.202 55.364 56.329 0.395 0.000 1.529 101 c CB 1.723 44.467 42.510 0.390 0.000 2.021 101 c HN 0.697 nan 8.230 nan 0.000 0.474 102 D N 1.033 121.547 120.400 0.190 0.000 2.350 102 D HA 0.675 5.314 4.640 -0.001 0.000 0.245 102 D C -0.290 176.006 176.300 -0.007 0.000 1.036 102 D CA -0.068 53.987 54.000 0.092 0.000 0.848 102 D CB 2.152 43.010 40.800 0.097 0.000 1.307 102 D HN 0.923 nan 8.370 nan 0.000 0.469 103 V N -1.286 118.646 119.914 0.032 0.000 2.823 103 V HA 0.942 5.062 4.120 -0.001 0.000 0.312 103 V C 0.630 176.763 176.094 0.065 0.000 1.072 103 V CA -0.812 61.517 62.300 0.047 0.000 0.937 103 V CB 1.502 33.373 31.823 0.080 0.000 1.013 103 V HN 0.496 nan 8.190 nan 0.000 0.430 104 G N 1.568 110.417 108.800 0.081 0.000 2.553 104 G HA2 0.356 4.315 3.960 -0.001 0.000 0.278 104 G HA3 0.356 4.315 3.960 -0.001 0.000 0.278 104 G C 1.045 176.054 174.900 0.181 0.000 1.349 104 G CA 0.105 45.256 45.100 0.085 0.000 1.037 104 G HN 1.617 nan 8.290 nan 0.000 0.508 105 S N -0.879 114.906 115.700 0.142 0.000 2.507 105 S HA -0.106 4.364 4.470 -0.001 0.000 0.235 105 S C 1.200 175.938 174.600 0.230 0.000 0.988 105 S CA 1.442 59.757 58.200 0.192 0.000 0.944 105 S CB -0.092 63.162 63.200 0.090 0.000 0.762 105 S HN 0.633 nan 8.310 nan 0.000 0.526 106 D N -1.366 119.150 120.400 0.194 0.000 2.342 106 D HA 0.024 4.664 4.640 -0.001 0.000 0.221 106 D C -0.161 176.305 176.300 0.277 0.000 1.101 106 D CA -0.565 53.514 54.000 0.131 0.000 0.837 106 D CB -0.865 39.980 40.800 0.076 0.000 0.938 106 D HN 0.354 nan 8.370 nan 0.000 0.508 107 W N 0.793 122.131 121.300 0.063 0.000 3.904 107 W HA -0.254 4.405 4.660 -0.001 0.000 0.312 107 W C -0.149 176.408 176.519 0.064 0.000 1.159 107 W CA -0.352 57.033 57.345 0.066 0.000 0.704 107 W CB -2.492 26.987 29.460 0.033 0.000 2.209 107 W HN 0.098 nan 8.180 nan 0.000 1.468 108 R N 0.073 120.726 120.500 0.255 0.000 2.486 108 R HA 0.423 4.763 4.340 -0.001 0.000 0.286 108 R C 0.260 176.669 176.300 0.182 0.000 0.999 108 R CA -1.242 54.977 56.100 0.197 0.000 0.993 108 R CB 0.451 30.840 30.300 0.148 0.000 1.084 108 R HN -0.174 nan 8.270 nan 0.000 0.487 109 F N 3.043 123.034 119.950 0.068 0.000 2.580 109 F HA -0.147 4.380 4.527 -0.001 0.000 0.398 109 F C 0.519 176.350 175.800 0.052 0.000 1.023 109 F CA 0.386 58.419 58.000 0.054 0.000 1.188 109 F CB 0.372 39.393 39.000 0.035 0.000 1.005 109 F HN 0.430 nan 8.300 nan 0.000 0.546 110 L N 6.317 127.120 121.223 -0.700 0.000 2.349 110 L HA 0.347 4.687 4.340 -0.001 0.000 0.200 110 L C 0.344 176.692 176.870 -0.869 0.000 1.064 110 L CA 1.039 55.548 54.840 -0.552 0.000 0.821 110 L CB -0.269 41.644 42.059 -0.243 0.000 1.027 110 L HN 0.780 nan 8.230 nan 0.000 0.476 111 R N -2.037 117.805 120.500 -1.096 0.000 2.728 111 R HA 0.595 4.935 4.340 -0.001 0.000 0.274 111 R C -1.018 175.144 176.300 -0.230 0.000 1.032 111 R CA -0.490 55.180 56.100 -0.715 0.000 0.866 111 R CB 0.386 30.449 30.300 -0.395 0.000 1.263 111 R HN -0.007 nan 8.270 nan 0.000 0.475 112 G N 0.694 109.547 108.800 0.089 0.000 2.481 112 G HA2 0.708 4.667 3.960 -0.001 0.000 0.315 112 G HA3 0.708 4.667 3.960 -0.001 0.000 0.315 112 G C -1.832 173.127 174.900 0.097 0.000 1.231 112 G CA -0.654 44.642 45.100 0.326 0.000 0.968 112 G HN 0.348 nan 8.290 nan 0.000 0.482 113 Y N -0.907 119.560 120.300 0.279 0.000 2.553 113 Y HA 0.647 5.197 4.550 -0.001 0.000 0.347 113 Y C -0.374 175.766 175.900 0.400 0.000 1.019 113 Y CA -1.124 57.141 58.100 0.274 0.000 1.032 113 Y CB 2.843 41.433 38.460 0.216 0.000 1.284 113 Y HN 0.767 nan 8.280 nan 0.000 0.466 114 H N 1.076 120.428 119.070 0.470 0.000 3.243 114 H HA 0.373 4.928 4.556 -0.001 0.000 0.330 114 H C -1.697 173.951 175.328 0.533 0.000 1.269 114 H CA -0.436 55.910 56.048 0.496 0.000 1.632 114 H CB 0.649 30.651 29.762 0.401 0.000 1.982 114 H HN 0.708 nan 8.280 nan 0.000 0.536 115 Q N 3.135 123.115 119.800 0.299 0.000 2.348 115 Q HA 0.370 4.709 4.340 -0.001 0.000 0.271 115 Q C -1.402 174.837 176.000 0.399 0.000 1.067 115 Q CA -1.245 54.790 55.803 0.387 0.000 0.839 115 Q CB 3.106 32.039 28.738 0.324 0.000 1.354 115 Q HN 0.503 nan 8.270 nan 0.000 0.447 116 Y N -0.155 120.359 120.300 0.358 0.000 2.492 116 Y HA 0.654 5.203 4.550 -0.001 0.000 0.346 116 Y C -1.640 174.480 175.900 0.368 0.000 0.997 116 Y CA -0.610 57.715 58.100 0.375 0.000 1.025 116 Y CB 2.139 40.884 38.460 0.475 0.000 1.263 116 Y HN 0.808 nan 8.280 nan 0.000 0.454 117 A N 3.950 126.959 122.820 0.314 0.000 2.475 117 A HA 0.659 4.979 4.320 -0.001 0.000 0.301 117 A C -2.647 175.133 177.584 0.326 0.000 1.059 117 A CA -0.581 51.669 52.037 0.355 0.000 0.710 117 A CB 1.257 20.385 19.000 0.212 0.000 1.288 117 A HN 0.637 nan 8.150 nan 0.000 0.408 118 Y N 1.447 121.861 120.300 0.190 0.000 2.331 118 Y HA 0.435 4.984 4.550 -0.001 0.000 0.334 118 Y C -0.187 175.751 175.900 0.063 0.000 0.960 118 Y CA -1.099 57.054 58.100 0.090 0.000 1.130 118 Y CB 1.014 39.489 38.460 0.025 0.000 1.164 118 Y HN 0.887 nan 8.280 nan 0.000 0.458 119 D N 4.594 124.846 120.400 -0.246 0.000 2.723 119 D HA -0.185 4.454 4.640 -0.001 0.000 0.236 119 D C 1.176 177.421 176.300 -0.092 0.000 1.138 119 D CA 1.849 55.697 54.000 -0.253 0.000 0.676 119 D CB -1.116 39.417 40.800 -0.445 0.000 1.069 119 D HN 1.251 nan 8.370 nan 0.000 0.430 120 G N -0.626 108.169 108.800 -0.008 0.000 2.184 120 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.264 120 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.264 120 G C 0.220 175.153 174.900 0.055 0.000 0.975 120 G CA 0.893 46.006 45.100 0.022 0.000 0.642 120 G HN 0.503 nan 8.290 nan 0.000 0.536 121 K N 0.809 121.258 120.400 0.083 0.000 2.221 121 K HA 0.490 4.809 4.320 -0.001 0.000 0.258 121 K C -0.778 175.947 176.600 0.208 0.000 0.944 121 K CA -1.127 55.231 56.287 0.119 0.000 0.823 121 K CB 1.363 33.918 32.500 0.092 0.000 1.113 121 K HN 0.021 nan 8.250 nan 0.000 0.431 122 D N 1.335 121.852 120.400 0.196 0.000 2.571 122 D HA -0.119 4.521 4.640 -0.001 0.000 0.231 122 D C -0.100 176.394 176.300 0.323 0.000 1.133 122 D CA 0.771 54.918 54.000 0.245 0.000 0.862 122 D CB 0.309 41.218 40.800 0.183 0.000 1.179 122 D HN 0.513 nan 8.370 nan 0.000 0.474 123 Y N 2.517 122.969 120.300 0.254 0.000 2.886 123 Y HA 0.408 4.957 4.550 -0.001 0.000 0.244 123 Y C -0.029 175.965 175.900 0.157 0.000 1.017 123 Y CA -0.046 58.199 58.100 0.241 0.000 1.389 123 Y CB 0.651 39.331 38.460 0.367 0.000 1.477 123 Y HN 0.424 nan 8.280 nan 0.000 0.466 124 I N 0.828 121.560 120.570 0.269 0.000 2.775 124 I HA 0.667 4.837 4.170 -0.001 0.000 0.295 124 I C -1.864 174.525 176.117 0.454 0.000 1.287 124 I CA -0.891 60.506 61.300 0.161 0.000 1.029 124 I CB 1.998 39.916 38.000 -0.136 0.000 1.282 124 I HN 0.191 nan 8.210 nan 0.000 0.426 125 A N 5.981 129.103 122.820 0.502 0.000 2.539 125 A HA 0.714 5.033 4.320 -0.001 0.000 0.296 125 A C -1.968 175.982 177.584 0.610 0.000 1.073 125 A CA -0.549 51.831 52.037 0.571 0.000 0.700 125 A CB 1.753 20.977 19.000 0.372 0.000 1.296 125 A HN 0.647 nan 8.150 nan 0.000 0.405 126 L N 1.354 122.845 121.223 0.445 0.000 2.290 126 L HA 0.414 4.754 4.340 -0.001 0.000 0.284 126 L C 0.380 177.224 176.870 -0.044 0.000 1.078 126 L CA 0.141 54.919 54.840 -0.104 0.000 0.815 126 L CB 0.341 42.242 42.059 -0.264 0.000 1.162 126 L HN 0.701 nan 8.230 nan 0.000 0.435 127 K N 3.086 123.408 120.400 -0.129 0.000 2.230 127 K HA 0.013 4.332 4.320 -0.001 0.000 0.253 127 K C 0.805 177.351 176.600 -0.091 0.000 1.008 127 K CA 0.007 56.255 56.287 -0.064 0.000 0.910 127 K CB 0.595 33.061 32.500 -0.056 0.000 0.994 127 K HN 0.715 nan 8.250 nan 0.000 0.495 128 E N 1.142 121.298 120.200 -0.073 0.000 2.267 128 E HA -0.213 4.137 4.350 -0.001 0.000 0.197 128 E C 0.755 177.324 176.600 -0.050 0.000 0.998 128 E CA 1.545 57.893 56.400 -0.087 0.000 0.830 128 E CB 0.115 29.759 29.700 -0.093 0.000 0.751 128 E HN 0.542 nan 8.360 nan 0.000 0.491 129 D N 0.004 120.372 120.400 -0.053 0.000 2.363 129 D HA -0.144 4.495 4.640 -0.001 0.000 0.226 129 D C 0.939 177.202 176.300 -0.062 0.000 1.020 129 D CA 0.210 54.186 54.000 -0.039 0.000 0.892 129 D CB -0.459 40.318 40.800 -0.037 0.000 0.900 129 D HN 0.332 nan 8.370 nan 0.000 0.531 130 L N -1.555 119.606 121.223 -0.104 0.000 3.976 130 L HA -0.314 4.025 4.340 -0.001 0.000 0.418 130 L C 0.995 177.748 176.870 -0.195 0.000 1.177 130 L CA 0.595 55.343 54.840 -0.153 0.000 0.968 130 L CB -1.688 40.331 42.059 -0.068 0.000 1.933 130 L HN 0.185 nan 8.230 nan 0.000 0.976 131 R N -1.260 119.116 120.500 -0.206 0.000 2.556 131 R HA 0.192 4.531 4.340 -0.001 0.000 0.276 131 R C 0.576 176.757 176.300 -0.198 0.000 0.931 131 R CA 0.720 56.724 56.100 -0.160 0.000 1.061 131 R CB 1.032 31.290 30.300 -0.069 0.000 1.432 131 R HN 0.477 nan 8.270 nan 0.000 0.547 132 S N -1.115 114.415 115.700 -0.283 0.000 2.667 132 S HA 0.621 5.091 4.470 -0.001 0.000 0.292 132 S C -1.290 173.099 174.600 -0.351 0.000 1.126 132 S CA -0.928 57.149 58.200 -0.205 0.000 0.881 132 S CB 1.477 64.654 63.200 -0.039 0.000 1.132 132 S HN 0.168 nan 8.310 nan 0.000 0.492 133 W N -0.014 121.332 121.300 0.077 0.000 2.781 133 W HA 0.606 5.266 4.660 -0.001 0.000 0.345 133 W C -0.549 175.999 176.519 0.049 0.000 1.085 133 W CA -0.643 56.756 57.345 0.089 0.000 1.198 133 W CB 1.945 31.468 29.460 0.104 0.000 1.423 133 W HN 0.553 nan 8.180 nan 0.000 0.532 134 T N 2.483 117.234 114.554 0.329 0.000 2.821 134 T HA 0.585 4.935 4.350 -0.001 0.000 0.307 134 T C -0.305 174.461 174.700 0.110 0.000 1.034 134 T CA -0.410 61.796 62.100 0.176 0.000 0.953 134 T CB 0.388 69.349 68.868 0.156 0.000 0.968 134 T HN 0.478 nan 8.240 nan 0.000 0.462 135 A N 2.465 125.289 122.820 0.007 0.000 2.260 135 A HA 0.747 5.066 4.320 -0.001 0.000 0.308 135 A C 1.391 178.906 177.584 -0.116 0.000 1.254 135 A CA -0.511 51.440 52.037 -0.144 0.000 0.874 135 A CB 0.403 19.263 19.000 -0.232 0.000 1.153 135 A HN 0.924 nan 8.150 nan 0.000 0.527 136 A N 2.681 125.418 122.820 -0.138 0.000 1.858 136 A HA 0.123 4.443 4.320 -0.001 0.000 0.216 136 A C 0.954 178.510 177.584 -0.047 0.000 1.190 136 A CA 2.158 54.167 52.037 -0.046 0.000 0.617 136 A CB -0.428 18.582 19.000 0.017 0.000 0.827 136 A HN 0.905 nan 8.150 nan 0.000 0.443 137 D N -4.538 115.803 120.400 -0.099 0.000 2.989 137 D HA 0.398 5.037 4.640 -0.001 0.000 0.284 137 D C 0.588 176.798 176.300 -0.150 0.000 1.212 137 D CA -0.523 53.441 54.000 -0.059 0.000 1.055 137 D CB -0.204 40.631 40.800 0.059 0.000 1.351 137 D HN -0.109 nan 8.370 nan 0.000 0.611 138 M N 0.136 119.660 119.600 -0.126 0.000 2.132 138 M HA 0.204 4.683 4.480 -0.001 0.000 0.263 138 M C 1.875 177.969 176.300 -0.343 0.000 1.065 138 M CA 2.057 57.239 55.300 -0.197 0.000 1.122 138 M CB -1.025 31.490 32.600 -0.141 0.000 1.365 138 M HN 0.591 nan 8.290 nan 0.000 0.411 139 A N -0.546 122.050 122.820 -0.373 0.000 1.902 139 A HA -0.023 4.297 4.320 -0.001 0.000 0.217 139 A C 2.322 179.551 177.584 -0.591 0.000 1.181 139 A CA 2.059 53.740 52.037 -0.592 0.000 0.623 139 A CB -1.329 17.273 19.000 -0.664 0.000 0.818 139 A HN 0.558 nan 8.150 nan 0.000 0.443 140 A N -1.006 121.454 122.820 -0.600 0.000 1.969 140 A HA -0.181 4.139 4.320 -0.001 0.000 0.218 140 A C 2.090 179.249 177.584 -0.708 0.000 1.169 140 A CA 1.601 53.071 52.037 -0.944 0.000 0.635 140 A CB -0.485 17.945 19.000 -0.950 0.000 0.810 140 A HN 0.651 nan 8.150 nan 0.000 0.445 141 Q N -0.993 118.461 119.800 -0.577 0.000 2.167 141 Q HA -0.109 4.231 4.340 -0.001 0.000 0.202 141 Q C 2.052 177.484 176.000 -0.948 0.000 0.970 141 Q CA 1.783 57.190 55.803 -0.660 0.000 0.855 141 Q CB -0.235 28.224 28.738 -0.464 0.000 0.911 141 Q HN 0.674 nan 8.270 nan 0.000 0.438 142 T N -0.104 114.015 114.554 -0.725 0.000 2.821 142 T HA -0.114 4.235 4.350 -0.001 0.000 0.267 142 T C 1.832 176.195 174.700 -0.562 0.000 1.046 142 T CA 1.605 63.339 62.100 -0.610 0.000 1.139 142 T CB -0.249 68.214 68.868 -0.676 0.000 0.871 142 T HN 0.289 nan 8.240 nan 0.000 0.454 143 T N 1.399 115.568 114.554 -0.641 0.000 2.904 143 T HA -0.009 4.340 4.350 -0.001 0.000 0.267 143 T C 1.945 176.109 174.700 -0.892 0.000 1.059 143 T CA 0.942 62.602 62.100 -0.734 0.000 1.137 143 T CB -0.078 68.309 68.868 -0.802 0.000 0.879 143 T HN 0.394 nan 8.240 nan 0.000 0.467 144 K N 0.194 120.131 120.400 -0.773 0.000 2.026 144 K HA -0.183 4.137 4.320 -0.001 0.000 0.208 144 K C 2.163 178.587 176.600 -0.294 0.000 1.048 144 K CA 1.393 57.322 56.287 -0.596 0.000 0.929 144 K CB -0.105 32.133 32.500 -0.438 0.000 0.713 144 K HN 0.361 nan 8.250 nan 0.000 0.439 145 H N 0.648 119.576 119.070 -0.236 0.000 2.353 145 H HA -0.111 4.445 4.556 -0.001 0.000 0.300 145 H C 2.029 177.283 175.328 -0.122 0.000 1.090 145 H CA 1.633 57.594 56.048 -0.144 0.000 1.327 145 H CB -0.278 29.401 29.762 -0.139 0.000 1.383 145 H HN 0.258 nan 8.280 nan 0.000 0.508 146 K N 0.095 120.467 120.400 -0.046 0.000 2.032 146 K HA -0.164 4.155 4.320 -0.001 0.000 0.209 146 K C 1.904 178.562 176.600 0.097 0.000 1.048 146 K CA 1.461 57.741 56.287 -0.011 0.000 0.927 146 K CB -0.139 32.321 32.500 -0.067 0.000 0.712 146 K HN 0.124 nan 8.250 nan 0.000 0.441 147 W N 1.886 123.032 121.300 -0.257 0.000 2.425 147 W HA -0.037 4.623 4.660 -0.001 0.000 0.277 147 W C 1.752 178.177 176.519 -0.157 0.000 1.231 147 W CA 0.751 57.919 57.345 -0.295 0.000 1.248 147 W CB -0.474 28.593 29.460 -0.655 0.000 1.117 147 W HN 0.303 nan 8.180 nan 0.000 0.568 148 E N -0.127 120.130 120.200 0.094 0.000 2.047 148 E HA -0.115 4.235 4.350 -0.001 0.000 0.191 148 E C 2.351 178.852 176.600 -0.164 0.000 0.987 148 E CA 1.343 57.779 56.400 0.059 0.000 0.799 148 E CB -0.515 29.241 29.700 0.094 0.000 0.752 148 E HN 0.101 nan 8.360 nan 0.000 0.449 149 A N 1.439 124.191 122.820 -0.113 0.000 1.972 149 A HA -0.075 4.245 4.320 -0.001 0.000 0.219 149 A C 2.235 179.697 177.584 -0.203 0.000 1.169 149 A CA 1.615 53.554 52.037 -0.163 0.000 0.635 149 A CB -0.369 18.600 19.000 -0.052 0.000 0.810 149 A HN 0.259 nan 8.150 nan 0.000 0.446 150 A N -1.918 120.839 122.820 -0.104 0.000 2.307 150 A HA 0.267 4.587 4.320 -0.001 0.000 0.218 150 A C 0.508 178.109 177.584 0.028 0.000 1.228 150 A CA 0.210 52.239 52.037 -0.015 0.000 0.857 150 A CB -0.594 18.405 19.000 -0.002 0.000 0.897 150 A HN 0.585 nan 8.150 nan 0.000 0.495 151 H N -1.413 117.687 119.070 0.051 0.000 2.626 151 H HA -0.139 4.417 4.556 -0.001 0.000 0.317 151 H C 1.140 176.482 175.328 0.023 0.000 1.140 151 H CA 0.632 56.711 56.048 0.052 0.000 1.134 151 H CB -1.928 27.846 29.762 0.020 0.000 1.486 151 H HN 0.305 nan 8.280 nan 0.000 0.417 152 V N -0.132 119.822 119.914 0.067 0.000 2.379 152 V HA -0.218 3.902 4.120 -0.001 0.000 0.245 152 V C 2.626 178.765 176.094 0.075 0.000 1.044 152 V CA 1.912 64.187 62.300 -0.043 0.000 1.036 152 V CB -0.537 31.095 31.823 -0.318 0.000 0.664 152 V HN 0.701 nan 8.190 nan 0.000 0.453 153 A N 0.163 123.148 122.820 0.276 0.000 1.908 153 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 153 A C 2.108 179.685 177.584 -0.011 0.000 1.181 153 A CA 2.152 54.236 52.037 0.079 0.000 0.627 153 A CB -0.485 18.497 19.000 -0.030 0.000 0.818 153 A HN 0.572 nan 8.150 nan 0.000 0.445 154 E N -0.024 120.202 120.200 0.044 0.000 2.077 154 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 154 E C 2.230 178.824 176.600 -0.009 0.000 0.989 154 E CA 1.638 58.049 56.400 0.018 0.000 0.800 154 E CB -0.271 29.462 29.700 0.055 0.000 0.746 154 E HN 0.783 nan 8.360 nan 0.000 0.452 155 Q N -0.066 119.725 119.800 -0.016 0.000 2.167 155 Q HA -0.059 4.281 4.340 -0.001 0.000 0.202 155 Q C 2.190 178.165 176.000 -0.042 0.000 0.970 155 Q CA 0.794 56.573 55.803 -0.040 0.000 0.855 155 Q CB -0.051 28.639 28.738 -0.079 0.000 0.911 155 Q HN 0.288 nan 8.270 nan 0.000 0.438 156 L N 0.759 121.939 121.223 -0.072 0.000 2.093 156 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 156 L C 2.685 179.567 176.870 0.020 0.000 1.085 156 L CA 1.235 56.041 54.840 -0.056 0.000 0.755 156 L CB -0.312 41.662 42.059 -0.142 0.000 0.904 156 L HN 0.260 nan 8.230 nan 0.000 0.435 157 R N 0.395 120.876 120.500 -0.032 0.000 2.115 157 R HA -0.077 4.262 4.340 -0.001 0.000 0.230 157 R C 2.187 178.439 176.300 -0.080 0.000 1.111 157 R CA 1.189 57.253 56.100 -0.061 0.000 0.976 157 R CB -0.598 29.650 30.300 -0.086 0.000 0.870 157 R HN 0.190 nan 8.270 nan 0.000 0.445 158 A N 1.016 123.814 122.820 -0.037 0.000 1.902 158 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 158 A C 2.083 179.669 177.584 0.003 0.000 1.181 158 A CA 1.275 53.293 52.037 -0.032 0.000 0.623 158 A CB -0.845 18.153 19.000 -0.004 0.000 0.818 158 A HN 0.613 nan 8.150 nan 0.000 0.443 159 Y N 0.496 120.768 120.300 -0.047 0.000 2.163 159 Y HA -0.095 4.454 4.550 -0.001 0.000 0.288 159 Y C 1.899 177.824 175.900 0.041 0.000 1.136 159 Y CA 1.784 59.885 58.100 0.001 0.000 1.147 159 Y CB -0.328 38.119 38.460 -0.020 0.000 0.987 159 Y HN 0.187 nan 8.280 nan 0.000 0.509 160 L N 0.127 121.331 121.223 -0.032 0.000 2.083 160 L HA -0.177 4.163 4.340 -0.001 0.000 0.209 160 L C 2.105 178.856 176.870 -0.199 0.000 1.083 160 L CA 1.791 56.605 54.840 -0.043 0.000 0.752 160 L CB -0.459 41.702 42.059 0.169 0.000 0.899 160 L HN 0.309 nan 8.230 nan 0.000 0.433 161 E N -0.672 119.288 120.200 -0.399 0.000 2.400 161 E HA 0.022 4.372 4.350 -0.001 0.000 0.195 161 E C 1.719 178.130 176.600 -0.315 0.000 1.012 161 E CA 0.524 56.512 56.400 -0.686 0.000 0.875 161 E CB 0.281 29.525 29.700 -0.761 0.000 0.859 161 E HN 0.520 nan 8.360 nan 0.000 0.498 162 G N 0.805 109.486 108.800 -0.199 0.000 2.529 162 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.220 162 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.220 162 G C 1.387 176.247 174.900 -0.066 0.000 1.976 162 G CA 0.436 45.476 45.100 -0.101 0.000 0.789 162 G HN 0.017 nan 8.290 nan 0.000 0.695 163 T N 0.647 115.178 114.554 -0.038 0.000 2.620 163 T HA -0.310 4.040 4.350 -0.001 0.000 0.267 163 T C 2.291 176.999 174.700 0.013 0.000 1.044 163 T CA 1.758 63.903 62.100 0.076 0.000 1.161 163 T CB -0.850 68.099 68.868 0.135 0.000 0.862 163 T HN 0.372 nan 8.240 nan 0.000 0.438 164 c N 1.037 119.413 118.600 -0.374 0.000 2.393 164 c HA -0.088 4.481 4.570 -0.001 0.000 0.276 164 c C 2.825 176.932 174.090 0.030 0.000 1.215 164 c CA 0.949 57.147 56.329 -0.220 0.000 1.743 164 c CB -1.264 41.054 42.510 -0.320 0.000 2.044 164 c HN 0.441 nan 8.230 nan 0.000 0.464 165 V N 0.535 120.465 119.914 0.026 0.000 2.427 165 V HA -0.170 3.949 4.120 -0.001 0.000 0.248 165 V C 2.355 178.446 176.094 -0.005 0.000 1.051 165 V CA 2.277 64.614 62.300 0.061 0.000 1.048 165 V CB -0.796 31.100 31.823 0.122 0.000 0.666 165 V HN 0.606 nan 8.190 nan 0.000 0.456 166 E N -0.995 119.194 120.200 -0.018 0.000 2.051 166 E HA -0.246 4.103 4.350 -0.001 0.000 0.192 166 E C 2.031 178.476 176.600 -0.258 0.000 0.991 166 E CA 1.828 58.158 56.400 -0.116 0.000 0.799 166 E CB -0.209 29.420 29.700 -0.118 0.000 0.748 166 E HN 0.711 nan 8.360 nan 0.000 0.449 167 W N 0.532 121.701 121.300 -0.218 0.000 2.467 167 W HA -0.039 4.620 4.660 -0.001 0.000 0.275 167 W C 2.061 178.157 176.519 -0.705 0.000 1.239 167 W CA 0.069 57.132 57.345 -0.471 0.000 1.266 167 W CB -0.318 28.908 29.460 -0.390 0.000 1.112 167 W HN 0.125 nan 8.180 nan 0.000 0.576 168 L N 1.215 122.339 121.223 -0.165 0.000 1.994 168 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 168 L C 2.309 178.982 176.870 -0.330 0.000 1.071 168 L CA 1.946 56.698 54.840 -0.147 0.000 0.745 168 L CB -0.960 41.061 42.059 -0.064 0.000 0.892 168 L HN -0.081 nan 8.230 nan 0.000 0.431 169 R N -0.747 119.543 120.500 -0.350 0.000 2.083 169 R HA -0.211 4.128 4.340 -0.001 0.000 0.237 169 R C 2.476 178.595 176.300 -0.302 0.000 1.137 169 R CA 1.878 57.723 56.100 -0.424 0.000 0.951 169 R CB -0.557 29.671 30.300 -0.120 0.000 0.851 169 R HN 0.406 nan 8.270 nan 0.000 0.434 170 R N 0.078 120.398 120.500 -0.301 0.000 2.083 170 R HA -0.205 4.135 4.340 -0.001 0.000 0.237 170 R C 1.856 178.094 176.300 -0.102 0.000 1.137 170 R CA 1.736 57.685 56.100 -0.251 0.000 0.951 170 R CB -0.277 29.746 30.300 -0.462 0.000 0.851 170 R HN 0.215 nan 8.270 nan 0.000 0.434 171 Y N 0.991 121.210 120.300 -0.135 0.000 2.181 171 Y HA -0.166 4.384 4.550 -0.001 0.000 0.288 171 Y C 2.253 177.822 175.900 -0.551 0.000 1.146 171 Y CA 0.867 58.818 58.100 -0.249 0.000 1.164 171 Y CB -0.763 37.551 38.460 -0.244 0.000 0.982 171 Y HN 0.061 nan 8.280 nan 0.000 0.515 172 L N -0.209 120.782 121.223 -0.388 0.000 2.042 172 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 172 L C 2.264 178.976 176.870 -0.265 0.000 1.076 172 L CA 1.606 56.137 54.840 -0.516 0.000 0.749 172 L CB -0.530 40.975 42.059 -0.922 0.000 0.893 172 L HN 0.283 nan 8.230 nan 0.000 0.432 173 E N -0.040 120.091 120.200 -0.113 0.000 2.015 173 E HA -0.176 4.174 4.350 -0.001 0.000 0.191 173 E C 1.921 178.502 176.600 -0.032 0.000 0.991 173 E CA 1.118 57.531 56.400 0.022 0.000 0.802 173 E CB -0.225 29.515 29.700 0.066 0.000 0.759 173 E HN 0.459 nan 8.360 nan 0.000 0.447 174 N N 0.531 119.217 118.700 -0.022 0.000 2.205 174 N HA -0.103 4.636 4.740 -0.001 0.000 0.186 174 N C 1.512 177.012 175.510 -0.016 0.000 1.015 174 N CA 1.366 54.441 53.050 0.042 0.000 0.862 174 N CB -0.306 38.286 38.487 0.175 0.000 0.986 174 N HN 0.200 nan 8.380 nan 0.000 0.429 175 G N 0.151 108.785 108.800 -0.277 0.000 3.707 175 G HA2 0.079 4.039 3.960 -0.001 0.000 0.286 175 G HA3 0.079 4.039 3.960 -0.001 0.000 0.286 175 G C 1.092 175.778 174.900 -0.356 0.000 1.112 175 G CA -0.360 44.438 45.100 -0.504 0.000 0.861 175 G HN 0.147 nan 8.290 nan 0.000 0.534 176 K N 1.311 121.608 120.400 -0.173 0.000 2.049 176 K HA -0.250 4.069 4.320 -0.001 0.000 0.219 176 K C 2.509 179.062 176.600 -0.079 0.000 1.056 176 K CA 1.870 58.104 56.287 -0.087 0.000 0.946 176 K CB -0.013 32.478 32.500 -0.016 0.000 0.723 176 K HN 0.448 nan 8.250 nan 0.000 0.453 177 E N 0.819 120.984 120.200 -0.058 0.000 2.130 177 E HA -0.196 4.153 4.350 -0.001 0.000 0.196 177 E C 1.640 178.203 176.600 -0.063 0.000 0.998 177 E CA 2.019 58.398 56.400 -0.035 0.000 0.806 177 E CB -0.699 28.997 29.700 -0.007 0.000 0.738 177 E HN 0.280 nan 8.360 nan 0.000 0.459 178 T N 1.832 116.314 114.554 -0.119 0.000 2.837 178 T HA 0.160 4.510 4.350 -0.001 0.000 0.242 178 T C 2.184 176.747 174.700 -0.229 0.000 1.044 178 T CA 1.003 63.008 62.100 -0.159 0.000 1.202 178 T CB -0.410 68.401 68.868 -0.096 0.000 0.905 178 T HN 0.067 nan 8.240 nan 0.000 0.413 179 L N 0.958 122.002 121.223 -0.299 0.000 2.079 179 L HA -0.117 4.223 4.340 -0.001 0.000 0.210 179 L C 2.328 179.193 176.870 -0.008 0.000 1.081 179 L CA 1.444 56.165 54.840 -0.198 0.000 0.752 179 L CB -0.632 41.180 42.059 -0.412 0.000 0.896 179 L HN 0.326 nan 8.230 nan 0.000 0.433 180 Q N 0.263 120.045 119.800 -0.031 0.000 2.247 180 Q HA 0.053 4.393 4.340 -0.001 0.000 0.205 180 Q C 0.246 176.323 176.000 0.128 0.000 0.896 180 Q CA -0.203 55.658 55.803 0.098 0.000 0.950 180 Q CB 0.255 29.044 28.738 0.086 0.000 1.054 180 Q HN 0.488 nan 8.270 nan 0.000 0.482 181 R N -0.101 120.462 120.500 0.105 0.000 2.573 181 R HA 0.435 4.774 4.340 -0.001 0.000 0.272 181 R C -0.335 176.108 176.300 0.239 0.000 1.009 181 R CA -0.384 55.789 56.100 0.121 0.000 1.059 181 R CB 0.898 31.226 30.300 0.047 0.000 1.112 181 R HN -0.148 nan 8.270 nan 0.000 0.517 182 T N -0.438 114.253 114.554 0.230 0.000 3.009 182 T HA 0.203 4.553 4.350 -0.001 0.000 0.346 182 T C -1.102 173.771 174.700 0.287 0.000 1.092 182 T CA -1.016 61.264 62.100 0.301 0.000 1.080 182 T CB 0.842 69.842 68.868 0.220 0.000 1.037 182 T HN 0.548 nan 8.240 nan 0.000 0.487 183 D N 3.582 124.194 120.400 0.354 0.000 2.336 183 D HA 0.474 5.113 4.640 -0.001 0.000 0.249 183 D C 0.602 177.034 176.300 0.220 0.000 1.213 183 D CA 0.002 54.159 54.000 0.262 0.000 0.870 183 D CB 1.424 42.376 40.800 0.254 0.000 1.076 183 D HN 0.883 nan 8.370 nan 0.000 0.483 184 A N 4.813 127.722 122.820 0.148 0.000 2.407 184 A HA 0.370 4.689 4.320 -0.001 0.000 0.248 184 A C -2.085 175.517 177.584 0.031 0.000 1.082 184 A CA -1.002 51.075 52.037 0.068 0.000 0.785 184 A CB 0.039 19.093 19.000 0.090 0.000 1.020 184 A HN 0.342 nan 8.150 nan 0.000 0.489 185 P HA 0.225 nan 4.420 nan 0.000 0.276 185 P C -0.954 176.417 177.300 0.118 0.000 1.230 185 P CA -0.276 62.878 63.100 0.090 0.000 0.776 185 P CB 0.706 32.362 31.700 -0.072 0.000 0.888 186 K N 2.068 122.574 120.400 0.176 0.000 2.276 186 K HA 0.384 4.704 4.320 -0.001 0.000 0.285 186 K C 0.572 177.303 176.600 0.217 0.000 1.062 186 K CA 0.043 56.425 56.287 0.159 0.000 0.918 186 K CB 0.126 32.712 32.500 0.144 0.000 1.055 186 K HN 0.501 nan 8.250 nan 0.000 0.477 187 T N 0.714 115.381 114.554 0.188 0.000 2.924 187 T HA 0.693 5.043 4.350 -0.001 0.000 0.291 187 T C -0.542 174.323 174.700 0.275 0.000 1.045 187 T CA -0.822 61.405 62.100 0.211 0.000 1.015 187 T CB 1.401 70.331 68.868 0.104 0.000 1.103 187 T HN 0.747 nan 8.240 nan 0.000 0.496 188 H N 0.622 119.814 119.070 0.203 0.000 2.932 188 H HA 0.587 5.142 4.556 -0.001 0.000 0.307 188 H C -1.990 173.527 175.328 0.315 0.000 1.391 188 H CA -1.195 54.968 56.048 0.191 0.000 1.130 188 H CB 1.573 31.405 29.762 0.116 0.000 1.836 188 H HN 0.805 nan 8.280 nan 0.000 0.522 189 M N 1.857 121.672 119.600 0.359 0.000 2.518 189 M HA 0.414 4.894 4.480 -0.001 0.000 0.300 189 M C -1.096 175.495 176.300 0.485 0.000 1.175 189 M CA -0.472 55.070 55.300 0.404 0.000 0.890 189 M CB 2.415 35.310 32.600 0.493 0.000 1.710 189 M HN 0.910 nan 8.290 nan 0.000 0.453 190 T N -0.765 113.983 114.554 0.324 0.000 2.932 190 T HA 0.550 4.900 4.350 -0.001 0.000 0.289 190 T C -1.074 173.458 174.700 -0.281 0.000 1.039 190 T CA -0.678 61.473 62.100 0.086 0.000 1.024 190 T CB 1.637 70.561 68.868 0.094 0.000 1.090 190 T HN 0.742 nan 8.240 nan 0.000 0.496 191 H N 0.994 119.621 119.070 -0.738 0.000 2.840 191 H HA 0.341 4.897 4.556 -0.001 0.000 0.340 191 H C -1.468 173.386 175.328 -0.791 0.000 1.004 191 H CA -0.479 55.033 56.048 -0.893 0.000 1.288 191 H CB 1.161 30.058 29.762 -1.442 0.000 1.607 191 H HN 0.735 nan 8.280 nan 0.000 0.522 192 H N 2.834 121.667 119.070 -0.395 0.000 2.840 192 H HA 0.314 4.870 4.556 -0.001 0.000 0.340 192 H C -0.564 174.600 175.328 -0.274 0.000 1.004 192 H CA -0.529 55.395 56.048 -0.206 0.000 1.288 192 H CB 1.790 31.455 29.762 -0.161 0.000 1.607 192 H HN 0.685 nan 8.280 nan 0.000 0.522 193 A N 3.719 126.530 122.820 -0.015 0.000 2.437 193 A HA 0.265 4.584 4.320 -0.001 0.000 0.303 193 A C 1.623 179.168 177.584 -0.065 0.000 1.324 193 A CA -0.228 51.772 52.037 -0.063 0.000 0.983 193 A CB -0.507 18.503 19.000 0.016 0.000 1.142 193 A HN 0.611 nan 8.150 nan 0.000 0.541 194 V N 1.674 121.517 119.914 -0.119 0.000 2.343 194 V HA -0.026 4.094 4.120 -0.001 0.000 0.247 194 V C 0.991 177.036 176.094 -0.082 0.000 1.051 194 V CA 1.946 64.183 62.300 -0.105 0.000 1.036 194 V CB -1.451 30.288 31.823 -0.140 0.000 0.654 194 V HN 1.043 nan 8.190 nan 0.000 0.451 195 S N 0.089 115.729 115.700 -0.101 0.000 2.840 195 S HA 0.367 4.837 4.470 -0.001 0.000 0.307 195 S C 0.040 174.644 174.600 0.005 0.000 1.180 195 S CA -0.044 58.132 58.200 -0.040 0.000 0.846 195 S CB 1.344 64.509 63.200 -0.058 0.000 1.233 195 S HN 0.509 nan 8.310 nan 0.000 0.548 196 D N 0.435 120.903 120.400 0.114 0.000 2.324 196 D HA -0.006 4.634 4.640 -0.001 0.000 0.235 196 D C 0.784 177.197 176.300 0.189 0.000 1.095 196 D CA 0.455 54.528 54.000 0.121 0.000 0.871 196 D CB -0.544 40.316 40.800 0.100 0.000 0.906 196 D HN 0.833 nan 8.370 nan 0.000 0.522 197 H N -1.641 117.419 119.070 -0.017 0.000 3.474 197 H HA 0.394 4.949 4.556 -0.001 0.000 0.259 197 H C -0.662 174.645 175.328 -0.036 0.000 1.164 197 H CA -0.369 55.668 56.048 -0.017 0.000 1.078 197 H CB -0.012 29.743 29.762 -0.012 0.000 1.957 197 H HN 0.018 nan 8.280 nan 0.000 0.765 198 E N 0.832 120.818 120.200 -0.357 0.000 2.335 198 E HA 0.706 5.055 4.350 -0.001 0.000 0.280 198 E C -1.426 175.005 176.600 -0.281 0.000 0.918 198 E CA -0.860 55.330 56.400 -0.351 0.000 0.765 198 E CB 2.897 32.314 29.700 -0.472 0.000 1.218 198 E HN 0.391 nan 8.360 nan 0.000 0.425 199 A N 1.345 123.968 122.820 -0.328 0.000 2.435 199 A HA 0.702 5.022 4.320 -0.001 0.000 0.304 199 A C -0.558 176.713 177.584 -0.522 0.000 1.064 199 A CA -0.786 50.978 52.037 -0.455 0.000 0.727 199 A CB 1.472 20.079 19.000 -0.655 0.000 1.284 199 A HN 0.481 nan 8.150 nan 0.000 0.415 200 T N 0.496 114.751 114.554 -0.499 0.000 2.744 200 T HA 0.558 4.908 4.350 -0.001 0.000 0.291 200 T C -0.557 173.813 174.700 -0.551 0.000 0.957 200 T CA -0.415 61.418 62.100 -0.445 0.000 1.002 200 T CB 0.774 69.475 68.868 -0.279 0.000 0.919 200 T HN 0.411 nan 8.240 nan 0.000 0.468 201 L N 3.096 123.966 121.223 -0.588 0.000 2.272 201 L HA 0.551 4.890 4.340 -0.001 0.000 0.289 201 L C 0.187 176.904 176.870 -0.255 0.000 1.032 201 L CA -0.566 53.963 54.840 -0.519 0.000 0.810 201 L CB 1.162 42.765 42.059 -0.760 0.000 1.205 201 L HN 0.702 nan 8.230 nan 0.000 0.422 202 R N 3.813 124.272 120.500 -0.068 0.000 2.437 202 R HA 0.468 4.807 4.340 -0.001 0.000 0.310 202 R C -1.423 174.962 176.300 0.142 0.000 0.955 202 R CA -0.474 55.604 56.100 -0.036 0.000 0.851 202 R CB 1.227 31.311 30.300 -0.359 0.000 1.161 202 R HN 0.717 nan 8.270 nan 0.000 0.446 203 c N 6.698 125.420 118.600 0.203 0.000 2.255 203 c HA 0.519 5.089 4.570 -0.001 0.000 0.326 203 c C -0.911 173.127 174.090 -0.087 0.000 1.258 203 c CA -0.668 55.699 56.329 0.063 0.000 1.676 203 c CB -0.670 41.734 42.510 -0.176 0.000 2.314 203 c HN 0.868 nan 8.230 nan 0.000 0.509 204 W N 4.337 125.558 121.300 -0.133 0.000 2.417 204 W HA 0.596 5.256 4.660 -0.001 0.000 0.317 204 W C 0.063 176.585 176.519 0.006 0.000 1.121 204 W CA -0.402 56.884 57.345 -0.099 0.000 1.208 204 W CB 1.263 30.418 29.460 -0.508 0.000 1.253 204 W HN 0.876 nan 8.180 nan 0.000 0.533 205 A N 4.727 127.786 122.820 0.398 0.000 2.332 205 A HA 0.850 5.169 4.320 -0.001 0.000 0.300 205 A C -1.351 176.599 177.584 0.610 0.000 1.153 205 A CA -0.573 51.685 52.037 0.367 0.000 0.764 205 A CB 0.406 19.499 19.000 0.155 0.000 1.174 205 A HN 0.679 nan 8.150 nan 0.000 0.467 206 L N 1.119 122.648 121.223 0.509 0.000 2.354 206 L HA 0.572 4.911 4.340 -0.001 0.000 0.264 206 L C 0.567 177.588 176.870 0.252 0.000 1.008 206 L CA -0.901 54.164 54.840 0.376 0.000 0.819 206 L CB 2.061 44.302 42.059 0.303 0.000 1.339 206 L HN 0.797 nan 8.230 nan 0.000 0.420 207 S N 0.953 116.686 115.700 0.055 0.000 3.682 207 S HA -0.204 4.266 4.470 -0.001 0.000 0.354 207 S C -0.383 174.259 174.600 0.070 0.000 1.034 207 S CA 0.880 59.085 58.200 0.008 0.000 1.084 207 S CB -1.832 61.401 63.200 0.055 0.000 0.903 207 S HN 0.550 nan 8.310 nan 0.000 0.470 208 F N -0.993 119.019 119.950 0.103 0.000 2.470 208 F HA 0.881 5.408 4.527 -0.001 0.000 0.329 208 F C -0.498 175.476 175.800 0.291 0.000 1.072 208 F CA -1.715 56.312 58.000 0.045 0.000 0.989 208 F CB 0.851 39.691 39.000 -0.265 0.000 1.193 208 F HN 0.083 nan 8.300 nan 0.000 0.481 209 Y N 2.969 123.541 120.300 0.454 0.000 2.482 209 Y HA 0.533 5.083 4.550 -0.001 0.000 0.334 209 Y C -2.950 173.287 175.900 0.562 0.000 1.091 209 Y CA -2.362 56.040 58.100 0.504 0.000 1.027 209 Y CB 2.544 41.179 38.460 0.292 0.000 1.306 209 Y HN 0.546 nan 8.280 nan 0.000 0.446 210 P HA 0.203 nan 4.420 nan 0.000 0.277 210 P C -0.101 177.253 177.300 0.090 0.000 1.271 210 P CA 0.305 63.084 63.100 -0.534 0.000 0.795 210 P CB 1.197 32.573 31.700 -0.541 0.000 1.101 211 A N -0.265 122.418 122.820 -0.228 0.000 1.978 211 A HA -0.169 4.151 4.320 -0.001 0.000 0.220 211 A C 1.157 178.701 177.584 -0.067 0.000 1.170 211 A CA 1.328 53.121 52.037 -0.406 0.000 0.636 211 A CB -1.264 16.936 19.000 -1.333 0.000 0.810 211 A HN 0.647 nan 8.150 nan 0.000 0.448 212 E N -0.207 119.910 120.200 -0.139 0.000 2.493 212 E HA 0.362 4.712 4.350 -0.001 0.000 0.255 212 E C -0.481 176.048 176.600 -0.118 0.000 0.999 212 E CA 0.439 56.755 56.400 -0.140 0.000 0.934 212 E CB -0.044 29.550 29.700 -0.176 0.000 0.940 212 E HN 0.425 nan 8.360 nan 0.000 0.473 213 I N 3.076 123.571 120.570 -0.125 0.000 2.908 213 I HA 0.317 4.486 4.170 -0.001 0.000 0.300 213 I C -1.396 174.638 176.117 -0.138 0.000 1.385 213 I CA -0.432 60.772 61.300 -0.159 0.000 1.004 213 I CB 2.313 40.087 38.000 -0.377 0.000 1.309 213 I HN 0.456 nan 8.210 nan 0.000 0.449 214 T N 6.804 121.284 114.554 -0.122 0.000 2.815 214 T HA 0.553 4.902 4.350 -0.001 0.000 0.289 214 T C -1.056 173.588 174.700 -0.093 0.000 1.000 214 T CA -0.285 61.759 62.100 -0.093 0.000 0.958 214 T CB 1.211 70.036 68.868 -0.072 0.000 0.944 214 T HN 0.261 nan 8.240 nan 0.000 0.442 215 L N 4.754 125.923 121.223 -0.089 0.000 2.345 215 L HA 0.627 4.966 4.340 -0.001 0.000 0.274 215 L C 0.165 176.990 176.870 -0.074 0.000 0.999 215 L CA -0.051 54.729 54.840 -0.100 0.000 0.849 215 L CB 1.187 43.187 42.059 -0.100 0.000 1.220 215 L HN 0.858 nan 8.230 nan 0.000 0.422 216 T N -0.635 113.873 114.554 -0.077 0.000 2.906 216 T HA 0.638 4.988 4.350 -0.001 0.000 0.295 216 T C -0.869 173.821 174.700 -0.017 0.000 1.075 216 T CA -0.702 61.393 62.100 -0.008 0.000 1.005 216 T CB 1.174 70.048 68.868 0.010 0.000 1.136 216 T HN 0.348 nan 8.240 nan 0.000 0.498 217 W N 0.565 121.938 121.300 0.121 0.000 2.578 217 W HA 0.636 5.295 4.660 -0.001 0.000 0.346 217 W C 0.063 176.675 176.519 0.155 0.000 1.075 217 W CA -0.560 56.896 57.345 0.184 0.000 1.233 217 W CB 1.926 31.498 29.460 0.187 0.000 1.358 217 W HN 0.672 nan 8.180 nan 0.000 0.574 218 Q N 2.057 122.169 119.800 0.521 0.000 2.389 218 Q HA 0.495 4.835 4.340 -0.001 0.000 0.277 218 Q C -1.102 174.986 176.000 0.147 0.000 1.082 218 Q CA -1.340 54.613 55.803 0.250 0.000 0.810 218 Q CB 3.268 32.099 28.738 0.155 0.000 1.374 218 Q HN 0.390 nan 8.270 nan 0.000 0.422 219 R N 1.492 121.942 120.500 -0.084 0.000 2.476 219 R HA 0.190 4.529 4.340 -0.001 0.000 0.305 219 R C -1.083 175.118 176.300 -0.165 0.000 0.965 219 R CA -0.183 55.697 56.100 -0.367 0.000 0.867 219 R CB 0.670 30.604 30.300 -0.611 0.000 1.176 219 R HN 0.640 nan 8.270 nan 0.000 0.447 220 D N 3.472 123.806 120.400 -0.109 0.000 2.811 220 D HA -0.192 4.448 4.640 -0.001 0.000 0.231 220 D C 0.767 177.057 176.300 -0.015 0.000 1.157 220 D CA 2.029 56.004 54.000 -0.043 0.000 0.716 220 D CB -1.021 39.747 40.800 -0.054 0.000 1.077 220 D HN 1.066 nan 8.370 nan 0.000 0.428 221 G N -1.038 107.769 108.800 0.011 0.000 2.184 221 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.264 221 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.264 221 G C -0.109 174.777 174.900 -0.023 0.000 0.975 221 G CA 0.402 45.508 45.100 0.010 0.000 0.642 221 G HN 0.417 nan 8.290 nan 0.000 0.536 222 E N 1.744 121.928 120.200 -0.028 0.000 2.146 222 E HA 0.367 4.716 4.350 -0.001 0.000 0.282 222 E C -0.459 176.134 176.600 -0.012 0.000 0.989 222 E CA -0.706 55.677 56.400 -0.029 0.000 0.799 222 E CB 0.983 30.663 29.700 -0.034 0.000 1.088 222 E HN 0.280 nan 8.360 nan 0.000 0.397 223 D N 2.409 122.800 120.400 -0.015 0.000 2.525 223 D HA -0.051 4.589 4.640 -0.001 0.000 0.235 223 D C 0.346 176.673 176.300 0.045 0.000 1.137 223 D CA 0.511 54.519 54.000 0.013 0.000 0.868 223 D CB 0.581 41.376 40.800 -0.009 0.000 1.180 223 D HN 0.144 nan 8.370 nan 0.000 0.465 224 Q N 1.911 121.774 119.800 0.104 0.000 2.735 224 Q HA 0.086 4.425 4.340 -0.001 0.000 0.380 224 Q C 0.935 176.996 176.000 0.102 0.000 1.060 224 Q CA -0.139 55.732 55.803 0.113 0.000 1.025 224 Q CB 0.212 29.065 28.738 0.191 0.000 1.350 224 Q HN 0.448 nan 8.270 nan 0.000 0.424 225 T N 0.533 115.125 114.554 0.064 0.000 2.592 225 T HA -0.264 4.085 4.350 -0.001 0.000 0.267 225 T C 1.526 176.251 174.700 0.043 0.000 1.060 225 T CA 1.734 63.862 62.100 0.048 0.000 1.167 225 T CB 0.133 69.015 68.868 0.023 0.000 0.863 225 T HN 0.425 nan 8.240 nan 0.000 0.431 226 Q N 0.209 120.029 119.800 0.033 0.000 2.432 226 Q HA 0.039 4.378 4.340 -0.001 0.000 0.205 226 Q C 1.042 177.057 176.000 0.026 0.000 0.945 226 Q CA 0.571 56.388 55.803 0.024 0.000 0.924 226 Q CB 0.400 29.147 28.738 0.015 0.000 1.016 226 Q HN 0.466 nan 8.270 nan 0.000 0.503 227 D N -0.084 120.339 120.400 0.039 0.000 2.424 227 D HA 0.070 4.710 4.640 -0.001 0.000 0.220 227 D C -0.421 175.896 176.300 0.028 0.000 1.150 227 D CA 0.264 54.281 54.000 0.028 0.000 0.831 227 D CB 0.806 41.626 40.800 0.033 0.000 0.981 227 D HN 0.002 nan 8.370 nan 0.000 0.500 228 T N 0.784 115.374 114.554 0.059 0.000 2.794 228 T HA 0.183 4.533 4.350 -0.001 0.000 0.280 228 T C -0.093 174.653 174.700 0.077 0.000 0.987 228 T CA -0.529 61.627 62.100 0.094 0.000 0.993 228 T CB 2.566 71.546 68.868 0.188 0.000 0.939 228 T HN -0.038 nan 8.240 nan 0.000 0.449 229 E N 3.047 123.308 120.200 0.101 0.000 2.130 229 E HA 0.400 4.750 4.350 -0.001 0.000 0.284 229 E C -1.278 175.356 176.600 0.057 0.000 1.018 229 E CA -0.692 55.762 56.400 0.091 0.000 0.817 229 E CB 0.521 30.321 29.700 0.168 0.000 1.078 229 E HN 0.252 nan 8.360 nan 0.000 0.396 230 L N 6.290 127.467 121.223 -0.076 0.000 2.333 230 L HA 0.343 4.683 4.340 -0.001 0.000 0.280 230 L C -0.786 175.861 176.870 -0.371 0.000 1.004 230 L CA -0.839 53.886 54.840 -0.191 0.000 0.820 230 L CB 1.639 43.641 42.059 -0.095 0.000 1.247 230 L HN 0.431 nan 8.230 nan 0.000 0.416 231 V N 1.259 120.772 119.914 -0.668 0.000 2.837 231 V HA 0.548 4.668 4.120 -0.001 0.000 0.310 231 V C 0.229 176.097 176.094 -0.377 0.000 1.059 231 V CA -0.947 60.970 62.300 -0.639 0.000 1.004 231 V CB 1.388 32.579 31.823 -1.052 0.000 1.045 231 V HN 0.858 nan 8.190 nan 0.000 0.465 232 E N 1.327 121.376 120.200 -0.252 0.000 2.413 232 E HA 0.116 4.465 4.350 -0.001 0.000 0.263 232 E C -0.209 176.321 176.600 -0.117 0.000 1.015 232 E CA -0.256 56.052 56.400 -0.153 0.000 0.916 232 E CB 0.652 30.287 29.700 -0.109 0.000 0.947 232 E HN 0.876 nan 8.360 nan 0.000 0.440 233 T N 5.315 119.829 114.554 -0.068 0.000 2.867 233 T HA 0.065 4.415 4.350 -0.001 0.000 0.297 233 T C 0.131 174.864 174.700 0.053 0.000 0.989 233 T CA 0.159 62.271 62.100 0.020 0.000 1.159 233 T CB 0.066 68.939 68.868 0.008 0.000 0.928 233 T HN 0.417 nan 8.240 nan 0.000 0.538 234 R N 3.878 124.461 120.500 0.138 0.000 2.854 234 R HA 0.659 4.998 4.340 -0.001 0.000 0.271 234 R C -3.166 173.304 176.300 0.282 0.000 0.996 234 R CA -2.475 53.729 56.100 0.173 0.000 0.961 234 R CB 1.377 31.737 30.300 0.101 0.000 1.182 234 R HN 0.264 nan 8.270 nan 0.000 0.479 235 P HA 0.151 nan 4.420 nan 0.000 0.288 235 P C -0.306 176.953 177.300 -0.069 0.000 1.267 235 P CA -0.341 62.744 63.100 -0.025 0.000 0.815 235 P CB 1.907 33.588 31.700 -0.031 0.000 0.989 236 A N 2.755 125.477 122.820 -0.163 0.000 2.021 236 A HA 0.339 4.659 4.320 -0.001 0.000 0.216 236 A C 1.608 179.142 177.584 -0.083 0.000 1.163 236 A CA 1.421 53.404 52.037 -0.090 0.000 0.676 236 A CB -1.187 17.751 19.000 -0.103 0.000 0.818 236 A HN 0.695 nan 8.150 nan 0.000 0.453 237 G N -0.206 108.520 108.800 -0.124 0.000 2.211 237 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.201 237 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.201 237 G C 0.256 175.100 174.900 -0.093 0.000 0.997 237 G CA 0.741 45.787 45.100 -0.090 0.000 0.652 237 G HN 0.776 nan 8.290 nan 0.000 0.500 238 D N -0.351 119.981 120.400 -0.113 0.000 2.479 238 D HA 0.444 5.084 4.640 -0.001 0.000 0.218 238 D C 1.631 177.863 176.300 -0.115 0.000 1.177 238 D CA 0.527 54.471 54.000 -0.094 0.000 0.830 238 D CB -0.180 40.576 40.800 -0.074 0.000 1.014 238 D HN 1.543 nan 8.370 nan 0.000 0.503 239 G N 0.218 108.914 108.800 -0.174 0.000 2.194 239 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.236 239 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.236 239 G C 0.462 175.206 174.900 -0.261 0.000 0.987 239 G CA 0.326 45.318 45.100 -0.181 0.000 0.635 239 G HN 0.781 nan 8.290 nan 0.000 0.520 240 T N -1.376 112.988 114.554 -0.317 0.000 2.948 240 T HA 0.819 5.168 4.350 -0.001 0.000 0.285 240 T C -0.133 174.172 174.700 -0.658 0.000 1.019 240 T CA -0.813 61.090 62.100 -0.330 0.000 1.013 240 T CB 2.254 71.026 68.868 -0.160 0.000 1.117 240 T HN 0.321 nan 8.240 nan 0.000 0.533 241 F N -0.227 119.433 119.950 -0.485 0.000 2.613 241 F HA 0.681 5.207 4.527 -0.001 0.000 0.342 241 F C 0.492 175.765 175.800 -0.879 0.000 1.066 241 F CA -0.943 56.680 58.000 -0.628 0.000 1.002 241 F CB 2.159 40.793 39.000 -0.610 0.000 1.319 241 F HN 0.583 nan 8.300 nan 0.000 0.495 242 Q N 0.596 120.316 119.800 -0.133 0.000 2.456 242 Q HA 0.619 4.959 4.340 -0.001 0.000 0.284 242 Q C -1.529 174.688 176.000 0.360 0.000 1.061 242 Q CA -1.289 54.620 55.803 0.177 0.000 0.799 242 Q CB 3.774 32.668 28.738 0.259 0.000 1.445 242 Q HN 0.525 nan 8.270 nan 0.000 0.411 243 K N 1.195 121.852 120.400 0.428 0.000 2.639 243 K HA 0.453 4.773 4.320 -0.001 0.000 0.279 243 K C -2.126 174.538 176.600 0.108 0.000 0.976 243 K CA -0.583 55.804 56.287 0.165 0.000 0.861 243 K CB 1.702 34.317 32.500 0.192 0.000 1.436 243 K HN 0.758 nan 8.250 nan 0.000 0.400 244 W N 1.060 122.248 121.300 -0.186 0.000 3.213 244 W HA 0.788 5.447 4.660 -0.001 0.000 0.318 244 W C -2.001 174.377 176.519 -0.235 0.000 1.248 244 W CA -1.017 56.093 57.345 -0.391 0.000 1.187 244 W CB 1.276 30.098 29.460 -1.063 0.000 1.403 244 W HN 0.687 nan 8.180 nan 0.000 0.556 245 A N 1.685 124.717 122.820 0.353 0.000 2.371 245 A HA 0.924 5.243 4.320 -0.001 0.000 0.311 245 A C -1.213 176.770 177.584 0.665 0.000 1.068 245 A CA -0.497 51.800 52.037 0.433 0.000 0.744 245 A CB 1.375 20.536 19.000 0.268 0.000 1.239 245 A HN 1.344 nan 8.150 nan 0.000 0.435 246 A N 1.182 124.316 122.820 0.523 0.000 2.435 246 A HA 0.841 5.160 4.320 -0.001 0.000 0.304 246 A C -0.581 176.933 177.584 -0.117 0.000 1.064 246 A CA -0.218 51.919 52.037 0.166 0.000 0.727 246 A CB 1.511 20.512 19.000 0.003 0.000 1.284 246 A HN 2.175 nan 8.150 nan 0.000 0.415 247 V N -0.655 118.951 119.914 -0.512 0.000 2.925 247 V HA 0.786 4.905 4.120 -0.001 0.000 0.311 247 V C -0.553 175.219 176.094 -0.537 0.000 1.104 247 V CA -0.882 61.106 62.300 -0.521 0.000 0.954 247 V CB 1.364 32.746 31.823 -0.734 0.000 1.022 247 V HN 0.701 nan 8.190 nan 0.000 0.427 248 V N 3.973 123.664 119.914 -0.372 0.000 2.385 248 V HA 0.442 4.561 4.120 -0.001 0.000 0.269 248 V C 0.180 176.038 176.094 -0.394 0.000 1.043 248 V CA -0.241 61.847 62.300 -0.352 0.000 0.906 248 V CB 1.103 32.791 31.823 -0.226 0.000 0.995 248 V HN 0.738 nan 8.190 nan 0.000 0.467 249 V N 7.711 127.324 119.914 -0.501 0.000 2.547 249 V HA 0.401 4.521 4.120 -0.001 0.000 0.299 249 V C -2.344 173.599 176.094 -0.253 0.000 1.040 249 V CA -2.244 59.771 62.300 -0.475 0.000 0.913 249 V CB 2.103 33.483 31.823 -0.738 0.000 0.992 249 V HN 0.703 nan 8.190 nan 0.000 0.449 250 P HA 0.169 nan 4.420 nan 0.000 0.271 250 P C -0.230 177.056 177.300 -0.024 0.000 1.233 250 P CA -0.013 63.060 63.100 -0.045 0.000 0.764 250 P CB 0.373 32.092 31.700 0.031 0.000 0.825 251 S N 3.016 118.699 115.700 -0.029 0.000 2.702 251 S HA 0.191 4.661 4.470 -0.001 0.000 0.314 251 S C 1.667 176.299 174.600 0.053 0.000 1.244 251 S CA 1.305 59.514 58.200 0.016 0.000 1.058 251 S CB -0.699 62.523 63.200 0.035 0.000 0.783 251 S HN 0.922 nan 8.310 nan 0.000 0.503 252 G N 2.863 111.707 108.800 0.073 0.000 2.213 252 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.226 252 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.226 252 G C 0.427 175.390 174.900 0.104 0.000 0.992 252 G CA 0.246 45.396 45.100 0.084 0.000 0.632 252 G HN 0.644 nan 8.290 nan 0.000 0.511 253 Q N -0.113 119.757 119.800 0.116 0.000 2.247 253 Q HA 0.290 4.629 4.340 -0.001 0.000 0.204 253 Q C 1.803 177.952 176.000 0.249 0.000 0.872 253 Q CA 0.270 56.177 55.803 0.173 0.000 0.951 253 Q CB 0.264 29.127 28.738 0.208 0.000 1.099 253 Q HN 0.540 nan 8.270 nan 0.000 0.501 254 E N 1.744 122.062 120.200 0.197 0.000 2.136 254 E HA -0.310 4.040 4.350 -0.001 0.000 0.208 254 E C 1.778 178.589 176.600 0.351 0.000 1.035 254 E CA 2.141 58.689 56.400 0.247 0.000 0.838 254 E CB -0.206 29.697 29.700 0.340 0.000 0.748 254 E HN 0.505 nan 8.360 nan 0.000 0.459 255 Q N 0.166 120.136 119.800 0.282 0.000 2.368 255 Q HA -0.131 4.208 4.340 -0.001 0.000 0.210 255 Q C 1.714 177.844 176.000 0.216 0.000 0.982 255 Q CA 1.216 57.157 55.803 0.230 0.000 0.884 255 Q CB -0.212 28.619 28.738 0.154 0.000 0.933 255 Q HN 0.219 nan 8.270 nan 0.000 0.460 256 R N -0.463 120.181 120.500 0.240 0.000 2.193 256 R HA 0.053 4.393 4.340 -0.001 0.000 0.213 256 R C -0.132 176.215 176.300 0.079 0.000 1.055 256 R CA 0.381 56.546 56.100 0.108 0.000 0.995 256 R CB 0.139 30.435 30.300 -0.007 0.000 0.893 256 R HN 0.236 nan 8.270 nan 0.000 0.459 257 Y N 0.749 121.159 120.300 0.183 0.000 2.323 257 Y HA 0.205 4.754 4.550 -0.001 0.000 0.331 257 Y C 0.628 176.791 175.900 0.438 0.000 1.092 257 Y CA -0.649 57.631 58.100 0.300 0.000 1.150 257 Y CB 1.607 40.189 38.460 0.205 0.000 1.200 257 Y HN -0.108 nan 8.280 nan 0.000 0.472 258 T N -0.744 114.174 114.554 0.607 0.000 2.886 258 T HA 0.462 4.812 4.350 -0.001 0.000 0.292 258 T C -1.028 173.725 174.700 0.088 0.000 1.012 258 T CA -0.866 61.415 62.100 0.301 0.000 0.982 258 T CB 1.064 70.015 68.868 0.138 0.000 1.018 258 T HN 0.788 nan 8.240 nan 0.000 0.451 259 c N 4.418 122.744 118.600 -0.457 0.000 2.319 259 c HA 0.581 5.150 4.570 -0.001 0.000 0.335 259 c C -0.294 173.482 174.090 -0.524 0.000 1.274 259 c CA -0.376 55.461 56.329 -0.819 0.000 1.806 259 c CB -0.825 40.950 42.510 -1.224 0.000 2.329 259 c HN 1.003 nan 8.230 nan 0.000 0.524 260 H N 4.605 123.499 119.070 -0.293 0.000 2.539 260 H HA 0.474 5.029 4.556 -0.001 0.000 0.332 260 H C -0.774 174.456 175.328 -0.163 0.000 1.031 260 H CA -0.404 55.545 56.048 -0.164 0.000 1.206 260 H CB 1.709 31.413 29.762 -0.098 0.000 1.446 260 H HN 0.496 nan 8.280 nan 0.000 0.496 261 V N 4.198 124.077 119.914 -0.057 0.000 2.417 261 V HA 0.215 4.335 4.120 -0.001 0.000 0.291 261 V C -0.142 175.932 176.094 -0.033 0.000 1.024 261 V CA -0.713 61.545 62.300 -0.070 0.000 0.861 261 V CB 1.783 33.553 31.823 -0.089 0.000 0.985 261 V HN 0.740 nan 8.190 nan 0.000 0.436 262 Q N 3.941 123.716 119.800 -0.040 0.000 2.330 262 Q HA 0.592 4.932 4.340 -0.001 0.000 0.269 262 Q C -1.110 174.885 176.000 -0.008 0.000 1.022 262 Q CA -0.532 55.257 55.803 -0.022 0.000 0.796 262 Q CB 2.460 31.176 28.738 -0.035 0.000 1.271 262 Q HN 0.834 nan 8.270 nan 0.000 0.450 263 H N 1.278 120.288 119.070 -0.099 0.000 3.064 263 H HA 0.088 4.644 4.556 -0.001 0.000 0.352 263 H C -0.157 175.145 175.328 -0.044 0.000 1.260 263 H CA -0.260 55.724 56.048 -0.107 0.000 1.160 263 H CB 2.029 31.698 29.762 -0.155 0.000 1.879 263 H HN 0.816 nan 8.280 nan 0.000 0.544 264 E N 2.232 122.106 120.200 -0.543 0.000 2.085 264 E HA -0.101 4.249 4.350 -0.001 0.000 0.194 264 E C 1.296 177.923 176.600 0.045 0.000 0.994 264 E CA 1.352 57.623 56.400 -0.216 0.000 0.801 264 E CB -0.206 29.334 29.700 -0.265 0.000 0.743 264 E HN 0.709 nan 8.360 nan 0.000 0.453 265 G N 0.429 109.407 108.800 0.297 0.000 3.279 265 G HA2 0.157 4.117 3.960 -0.001 0.000 0.230 265 G HA3 0.157 4.117 3.960 -0.001 0.000 0.230 265 G C 0.049 175.067 174.900 0.196 0.000 1.230 265 G CA -0.200 45.063 45.100 0.271 0.000 0.891 265 G HN 0.002 nan 8.290 nan 0.000 0.518 266 L N 1.023 122.340 121.223 0.156 0.000 2.307 266 L HA 0.315 4.654 4.340 -0.001 0.000 0.284 266 L C -0.706 176.201 176.870 0.061 0.000 1.023 266 L CA -1.988 52.910 54.840 0.096 0.000 0.810 266 L CB 2.400 44.508 42.059 0.081 0.000 1.231 266 L HN -0.024 nan 8.230 nan 0.000 0.423 267 P HA -0.158 nan 4.420 nan 0.000 0.216 267 P C -0.447 176.869 177.300 0.027 0.000 1.153 267 P CA 1.440 64.561 63.100 0.035 0.000 0.858 267 P CB 0.165 31.883 31.700 0.030 0.000 0.789 268 K N -1.779 118.636 120.400 0.025 0.000 2.556 268 K HA 0.597 4.916 4.320 -0.001 0.000 0.274 268 K C -3.331 173.279 176.600 0.017 0.000 0.966 268 K CA -2.474 53.824 56.287 0.018 0.000 0.865 268 K CB 0.916 33.425 32.500 0.014 0.000 1.444 268 K HN -0.331 nan 8.250 nan 0.000 0.433 269 P HA 0.026 nan 4.420 nan 0.000 0.265 269 P C -0.803 176.500 177.300 0.005 0.000 1.193 269 P CA -0.011 63.098 63.100 0.016 0.000 0.765 269 P CB 0.387 32.104 31.700 0.029 0.000 0.823 270 L N 2.563 123.777 121.223 -0.015 0.000 2.379 270 L HA 0.438 4.777 4.340 -0.001 0.000 0.269 270 L C 0.505 177.304 176.870 -0.119 0.000 1.084 270 L CA -0.017 54.793 54.840 -0.050 0.000 0.802 270 L CB 1.020 43.050 42.059 -0.049 0.000 1.175 270 L HN 0.290 nan 8.230 nan 0.000 0.448 271 T N 3.549 118.005 114.554 -0.163 0.000 2.930 271 T HA 0.494 4.843 4.350 -0.001 0.000 0.313 271 T C -0.301 174.266 174.700 -0.222 0.000 1.019 271 T CA -0.446 61.456 62.100 -0.329 0.000 1.004 271 T CB 0.646 69.345 68.868 -0.282 0.000 0.987 271 T HN 0.250 nan 8.240 nan 0.000 0.456 272 L N 2.728 123.805 121.223 -0.242 0.000 2.375 272 L HA 0.761 5.100 4.340 -0.001 0.000 0.268 272 L C 0.349 177.188 176.870 -0.052 0.000 1.058 272 L CA -1.104 53.665 54.840 -0.118 0.000 0.803 272 L CB 1.447 43.445 42.059 -0.102 0.000 1.212 272 L HN 0.391 nan 8.230 nan 0.000 0.451 273 R N 1.241 121.779 120.500 0.062 0.000 2.561 273 R HA 0.168 4.508 4.340 -0.001 0.000 0.266 273 R C -1.796 174.640 176.300 0.227 0.000 1.091 273 R CA -0.650 55.560 56.100 0.182 0.000 0.927 273 R CB 1.977 32.347 30.300 0.118 0.000 1.240 273 R HN 0.727 nan 8.270 nan 0.000 0.449 274 W N 6.306 127.718 121.300 0.188 0.000 2.345 274 W HA 0.212 4.871 4.660 -0.001 0.000 0.308 274 W C -0.805 175.769 176.519 0.091 0.000 1.273 274 W CA 0.483 57.914 57.345 0.144 0.000 1.243 274 W CB 0.578 30.147 29.460 0.181 0.000 1.260 274 W HN 0.845 nan 8.180 nan 0.000 0.509 275 E N 0.000 119.874 120.200 -0.544 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 275 E CA 0.000 56.190 56.400 -0.350 0.000 0.976 275 E CB 0.000 29.633 29.700 -0.112 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440