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 3i6k_1_E 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 GEDQTXXTEL 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 0.000 174.796 174.900 -0.173 0.000 0.946 1 G CA 0.000 45.067 45.100 -0.054 0.000 0.502 2 S N -0.473 115.089 115.700 -0.229 0.000 2.601 2 S HA 0.747 5.217 4.470 -0.001 0.000 0.271 2 S C -0.288 174.013 174.600 -0.499 0.000 1.305 2 S CA -0.380 57.685 58.200 -0.224 0.000 1.022 2 S CB 1.079 64.216 63.200 -0.105 0.000 0.940 2 S HN 0.721 nan 8.310 nan 0.000 0.525 3 H N -0.032 119.009 119.070 -0.049 0.000 2.908 3 H HA 0.777 5.332 4.556 -0.002 0.000 0.350 3 H C -0.565 174.745 175.328 -0.030 0.000 1.217 3 H CA -0.652 55.358 56.048 -0.064 0.000 1.168 3 H CB 1.826 31.482 29.762 -0.176 0.000 1.891 3 H HN 0.905 nan 8.280 nan 0.000 0.566 4 S N 0.436 116.234 115.700 0.164 0.000 2.537 4 S HA 0.485 4.955 4.470 -0.001 0.000 0.271 4 S C -0.991 173.727 174.600 0.196 0.000 1.148 4 S CA -0.967 57.330 58.200 0.162 0.000 0.868 4 S CB 2.399 65.713 63.200 0.189 0.000 1.115 4 S HN 0.610 nan 8.310 nan 0.000 0.461 5 M N 2.398 122.129 119.600 0.218 0.000 2.321 5 M HA 0.637 5.116 4.480 -0.001 0.000 0.315 5 M C -1.457 174.999 176.300 0.260 0.000 1.052 5 M CA -0.383 55.074 55.300 0.261 0.000 0.936 5 M CB 1.542 34.330 32.600 0.314 0.000 1.639 5 M HN 0.900 nan 8.290 nan 0.000 0.433 6 R N 3.469 124.077 120.500 0.180 0.000 2.621 6 R HA 0.489 4.828 4.340 -0.001 0.000 0.284 6 R C -2.046 174.090 176.300 -0.273 0.000 0.998 6 R CA -0.692 55.416 56.100 0.012 0.000 0.895 6 R CB 1.990 32.272 30.300 -0.030 0.000 1.195 6 R HN 0.605 nan 8.270 nan 0.000 0.450 7 Y N 1.584 121.665 120.300 -0.365 0.000 2.377 7 Y HA 0.453 5.002 4.550 -0.002 0.000 0.339 7 Y C -0.500 174.812 175.900 -0.981 0.000 1.011 7 Y CA -0.602 57.148 58.100 -0.584 0.000 1.093 7 Y CB 1.421 39.491 38.460 -0.649 0.000 1.201 7 Y HN 0.406 nan 8.280 nan 0.000 0.455 8 F N 3.784 123.423 119.950 -0.519 0.000 2.449 8 F HA 0.523 5.050 4.527 -0.001 0.000 0.342 8 F C -1.102 174.323 175.800 -0.626 0.000 1.127 8 F CA -0.948 56.807 58.000 -0.407 0.000 0.975 8 F CB 0.875 39.753 39.000 -0.205 0.000 1.146 8 F HN 0.228 nan 8.300 nan 0.000 0.444 9 F N 1.002 120.979 119.950 0.044 0.000 2.458 9 F HA 0.612 5.138 4.527 -0.002 0.000 0.336 9 F C 0.082 175.741 175.800 -0.237 0.000 1.114 9 F CA -0.837 57.080 58.000 -0.139 0.000 0.987 9 F CB 2.115 41.109 39.000 -0.011 0.000 1.130 9 F HN 0.228 nan 8.300 nan 0.000 0.458 10 T N 1.539 115.954 114.554 -0.232 0.000 2.841 10 T HA 0.437 4.787 4.350 -0.001 0.000 0.285 10 T C -0.841 173.711 174.700 -0.247 0.000 0.991 10 T CA -0.767 61.217 62.100 -0.194 0.000 0.966 10 T CB 1.578 70.365 68.868 -0.134 0.000 0.962 10 T HN 0.496 nan 8.240 nan 0.000 0.438 11 S N 2.523 118.158 115.700 -0.108 0.000 2.605 11 S HA 0.672 5.141 4.470 -0.001 0.000 0.308 11 S C -0.785 173.864 174.600 0.082 0.000 1.113 11 S CA -0.527 57.712 58.200 0.065 0.000 1.049 11 S CB 0.548 63.851 63.200 0.172 0.000 1.001 11 S HN 0.494 nan 8.310 nan 0.000 0.480 12 V N 4.809 124.776 119.914 0.088 0.000 2.487 12 V HA 0.527 4.647 4.120 -0.001 0.000 0.298 12 V C 0.269 176.419 176.094 0.092 0.000 1.028 12 V CA -0.878 61.464 62.300 0.069 0.000 0.860 12 V CB 1.776 33.612 31.823 0.023 0.000 0.991 12 V HN 0.954 nan 8.190 nan 0.000 0.427 13 S N 5.252 121.015 115.700 0.106 0.000 2.580 13 S HA 0.569 5.038 4.470 -0.001 0.000 0.274 13 S C -0.074 174.569 174.600 0.070 0.000 1.329 13 S CA -0.667 57.599 58.200 0.109 0.000 1.036 13 S CB 0.774 64.064 63.200 0.151 0.000 0.919 13 S HN 0.710 nan 8.310 nan 0.000 0.515 14 R N 1.830 122.368 120.500 0.063 0.000 2.585 14 R HA 0.315 4.655 4.340 -0.001 0.000 0.278 14 R C -2.871 173.454 176.300 0.040 0.000 1.663 14 R CA -1.689 54.436 56.100 0.041 0.000 1.592 14 R CB 1.200 31.520 30.300 0.033 0.000 1.200 14 R HN 0.571 nan 8.270 nan 0.000 0.611 15 P HA -0.067 nan 4.420 nan 0.000 0.260 15 P C 0.849 178.166 177.300 0.028 0.000 1.185 15 P CA 1.220 64.345 63.100 0.041 0.000 0.763 15 P CB 0.970 32.697 31.700 0.045 0.000 0.776 16 G N 4.496 113.311 108.800 0.026 0.000 2.284 16 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.247 16 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.247 16 G C 1.068 175.978 174.900 0.017 0.000 1.012 16 G CA -0.066 45.045 45.100 0.019 0.000 0.618 16 G HN 0.539 nan 8.290 nan 0.000 0.521 17 R N 0.806 121.317 120.500 0.019 0.000 2.359 17 R HA 0.456 4.796 4.340 -0.001 0.000 0.231 17 R C 1.681 177.993 176.300 0.021 0.000 0.913 17 R CA 0.973 57.083 56.100 0.016 0.000 1.075 17 R CB 0.169 30.477 30.300 0.014 0.000 1.087 17 R HN 1.350 nan 8.270 nan 0.000 0.515 18 G N 0.877 109.692 108.800 0.025 0.000 2.578 18 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.232 18 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.232 18 G C -0.830 174.092 174.900 0.037 0.000 1.176 18 G CA -0.718 44.398 45.100 0.028 0.000 0.968 18 G HN 0.164 nan 8.290 nan 0.000 0.583 19 E N 2.445 122.669 120.200 0.041 0.000 2.383 19 E HA 0.438 4.787 4.350 -0.001 0.000 0.264 19 E C -1.980 174.662 176.600 0.070 0.000 1.050 19 E CA -1.216 55.217 56.400 0.056 0.000 0.896 19 E CB 0.525 30.259 29.700 0.058 0.000 0.982 19 E HN 0.234 nan 8.360 nan 0.000 0.424 20 P HA 0.077 nan 4.420 nan 0.000 0.268 20 P C -0.251 177.132 177.300 0.139 0.000 1.205 20 P CA -0.168 63.000 63.100 0.114 0.000 0.771 20 P CB 0.462 32.246 31.700 0.141 0.000 0.858 21 R N 2.774 123.346 120.500 0.121 0.000 2.389 21 R HA 0.395 4.734 4.340 -0.001 0.000 0.295 21 R C -1.410 175.016 176.300 0.209 0.000 1.075 21 R CA 0.088 56.261 56.100 0.122 0.000 1.005 21 R CB -0.567 29.765 30.300 0.053 0.000 0.987 21 R HN 0.383 nan 8.270 nan 0.000 0.452 22 F N 5.920 125.921 119.950 0.085 0.000 2.518 22 F HA 0.562 5.088 4.527 -0.001 0.000 0.323 22 F C -1.172 174.729 175.800 0.168 0.000 1.129 22 F CA -0.880 57.210 58.000 0.150 0.000 0.920 22 F CB 1.051 40.206 39.000 0.257 0.000 1.160 22 F HN 0.405 nan 8.300 nan 0.000 0.440 23 I N 5.387 125.659 120.570 -0.497 0.000 2.498 23 I HA 0.723 4.892 4.170 -0.001 0.000 0.290 23 I C -0.895 174.967 176.117 -0.424 0.000 1.032 23 I CA -0.934 60.183 61.300 -0.306 0.000 1.073 23 I CB 1.992 39.883 38.000 -0.182 0.000 1.251 23 I HN 0.737 nan 8.210 nan 0.000 0.426 24 A N 5.943 128.688 122.820 -0.124 0.000 2.393 24 A HA 0.894 5.214 4.320 -0.001 0.000 0.306 24 A C -0.945 176.597 177.584 -0.071 0.000 1.050 24 A CA -0.573 51.392 52.037 -0.121 0.000 0.724 24 A CB 1.876 20.957 19.000 0.135 0.000 1.248 24 A HN 0.576 nan 8.150 nan 0.000 0.424 25 V N -0.753 119.085 119.914 -0.126 0.000 2.962 25 V HA 0.998 5.117 4.120 -0.001 0.000 0.313 25 V C 0.047 176.085 176.094 -0.094 0.000 1.099 25 V CA -0.188 62.064 62.300 -0.079 0.000 0.971 25 V CB 1.584 33.410 31.823 0.005 0.000 1.028 25 V HN 1.573 nan 8.190 nan 0.000 0.430 26 G N 1.472 110.050 108.800 -0.370 0.000 2.530 26 G HA2 0.694 4.653 3.960 -0.001 0.000 0.316 26 G HA3 0.694 4.653 3.960 -0.001 0.000 0.316 26 G C -2.002 172.584 174.900 -0.524 0.000 1.298 26 G CA -0.591 44.054 45.100 -0.758 0.000 0.948 26 G HN 0.669 nan 8.290 nan 0.000 0.486 27 Y N 0.820 121.081 120.300 -0.065 0.000 2.425 27 Y HA 0.496 5.045 4.550 -0.002 0.000 0.344 27 Y C -0.112 176.033 175.900 0.408 0.000 0.969 27 Y CA -0.735 57.534 58.100 0.282 0.000 1.052 27 Y CB 2.893 41.517 38.460 0.273 0.000 1.215 27 Y HN 0.372 nan 8.280 nan 0.000 0.451 28 V N 4.678 124.920 119.914 0.546 0.000 2.384 28 V HA 0.291 4.410 4.120 -0.001 0.000 0.287 28 V C -0.200 176.107 176.094 0.356 0.000 1.020 28 V CA -0.740 61.754 62.300 0.325 0.000 0.850 28 V CB 0.864 32.748 31.823 0.101 0.000 0.987 28 V HN 0.969 nan 8.190 nan 0.000 0.436 29 D N 3.431 124.014 120.400 0.304 0.000 3.771 29 D HA -0.238 4.401 4.640 -0.001 0.000 0.145 29 D C 0.504 177.009 176.300 0.340 0.000 0.892 29 D CA 1.872 56.037 54.000 0.275 0.000 1.080 29 D CB -0.341 40.635 40.800 0.294 0.000 0.498 29 D HN 0.724 nan 8.370 nan 0.000 0.499 30 D N 0.592 121.217 120.400 0.376 0.000 2.615 30 D HA 0.210 4.849 4.640 -0.001 0.000 0.236 30 D C -0.416 176.319 176.300 0.725 0.000 1.233 30 D CA 0.340 54.623 54.000 0.470 0.000 0.829 30 D CB 0.223 41.133 40.800 0.184 0.000 1.024 30 D HN 0.037 nan 8.370 nan 0.000 0.490 31 T N 0.769 115.699 114.554 0.626 0.000 2.864 31 T HA 0.162 4.511 4.350 -0.001 0.000 0.299 31 T C -0.052 174.778 174.700 0.217 0.000 1.011 31 T CA -0.572 61.786 62.100 0.431 0.000 0.975 31 T CB 2.475 71.597 68.868 0.423 0.000 0.962 31 T HN -0.023 nan 8.240 nan 0.000 0.448 32 Q N 2.279 121.950 119.800 -0.214 0.000 2.392 32 Q HA 0.313 4.652 4.340 -0.001 0.000 0.262 32 Q C -0.162 175.751 176.000 -0.144 0.000 1.003 32 Q CA 0.115 55.564 55.803 -0.590 0.000 0.888 32 Q CB 0.351 28.606 28.738 -0.805 0.000 1.260 32 Q HN 0.818 nan 8.270 nan 0.000 0.435 33 F N 1.164 120.902 119.950 -0.354 0.000 2.912 33 F HA 0.289 4.815 4.527 -0.001 0.000 0.357 33 F C -0.632 175.025 175.800 -0.239 0.000 1.003 33 F CA -0.356 57.398 58.000 -0.410 0.000 1.132 33 F CB 0.198 38.811 39.000 -0.645 0.000 1.055 33 F HN 0.214 nan 8.300 nan 0.000 0.572 34 V N 0.597 120.070 119.914 -0.735 0.000 3.160 34 V HA 0.908 5.027 4.120 -0.001 0.000 0.310 34 V C -0.866 175.088 176.094 -0.234 0.000 1.181 34 V CA -1.119 60.974 62.300 -0.344 0.000 1.047 34 V CB 1.993 33.645 31.823 -0.286 0.000 1.068 34 V HN 0.631 nan 8.190 nan 0.000 0.441 35 R N 1.154 121.626 120.500 -0.047 0.000 2.664 35 R HA 0.789 5.128 4.340 -0.001 0.000 0.266 35 R C -2.366 174.024 176.300 0.149 0.000 1.046 35 R CA -0.631 55.466 56.100 -0.005 0.000 0.885 35 R CB 1.821 32.081 30.300 -0.067 0.000 1.254 35 R HN 0.975 nan 8.270 nan 0.000 0.465 36 F N 1.377 121.322 119.950 -0.008 0.000 2.591 36 F HA 0.556 5.083 4.527 -0.001 0.000 0.309 36 F C -1.782 174.041 175.800 0.039 0.000 1.098 36 F CA -0.605 57.426 58.000 0.052 0.000 0.937 36 F CB 2.560 41.648 39.000 0.147 0.000 1.250 36 F HN 0.711 nan 8.300 nan 0.000 0.447 37 D N 2.300 122.168 120.400 -0.885 0.000 2.616 37 D HA 0.165 4.805 4.640 -0.001 0.000 0.238 37 D C 0.358 176.219 176.300 -0.731 0.000 1.354 37 D CA 0.136 53.788 54.000 -0.581 0.000 0.970 37 D CB 2.015 42.642 40.800 -0.289 0.000 1.369 37 D HN 0.549 nan 8.370 nan 0.000 0.585 38 S N 2.305 117.745 115.700 -0.433 0.000 2.440 38 S HA -0.168 4.302 4.470 -0.001 0.000 0.238 38 S C 0.932 175.463 174.600 -0.115 0.000 1.010 38 S CA 0.942 59.040 58.200 -0.168 0.000 0.972 38 S CB 0.111 63.404 63.200 0.156 0.000 0.774 38 S HN 0.357 nan 8.310 nan 0.000 0.501 39 D N 1.838 122.163 120.400 -0.124 0.000 2.354 39 D HA 0.440 5.079 4.640 -0.001 0.000 0.209 39 D C 0.893 177.134 176.300 -0.100 0.000 1.015 39 D CA 0.575 54.527 54.000 -0.080 0.000 0.867 39 D CB 0.021 40.787 40.800 -0.058 0.000 0.933 39 D HN 0.602 nan 8.370 nan 0.000 0.520 40 A N 0.309 123.035 122.820 -0.157 0.000 2.346 40 A HA 0.540 4.859 4.320 -0.001 0.000 0.252 40 A C 1.452 178.976 177.584 -0.100 0.000 1.089 40 A CA 0.332 52.287 52.037 -0.136 0.000 0.797 40 A CB 0.561 19.453 19.000 -0.179 0.000 1.047 40 A HN 0.139 nan 8.150 nan 0.000 0.494 41 A N 0.185 122.961 122.820 -0.073 0.000 2.021 41 A HA 0.080 4.399 4.320 -0.001 0.000 0.216 41 A C 2.307 179.870 177.584 -0.034 0.000 1.163 41 A CA 1.686 53.696 52.037 -0.046 0.000 0.676 41 A CB -0.917 18.060 19.000 -0.038 0.000 0.818 41 A HN 1.545 nan 8.150 nan 0.000 0.453 42 S N -1.600 114.074 115.700 -0.044 0.000 2.402 42 S HA -0.162 4.307 4.470 -0.001 0.000 0.229 42 S C 0.935 175.550 174.600 0.024 0.000 1.021 42 S CA 1.147 59.335 58.200 -0.020 0.000 0.974 42 S CB -0.270 62.907 63.200 -0.037 0.000 0.800 42 S HN 0.492 nan 8.310 nan 0.000 0.484 43 Q N 0.217 120.030 119.800 0.020 0.000 2.481 43 Q HA -0.141 4.199 4.340 -0.001 0.000 0.272 43 Q C -0.481 175.707 176.000 0.315 0.000 1.157 43 Q CA 1.044 56.932 55.803 0.142 0.000 0.935 43 Q CB -1.593 27.223 28.738 0.130 0.000 1.338 43 Q HN 0.775 nan 8.270 nan 0.000 0.494 44 R N -0.760 119.899 120.500 0.266 0.000 2.837 44 R HA 0.593 4.932 4.340 -0.001 0.000 0.271 44 R C -0.012 176.514 176.300 0.376 0.000 0.993 44 R CA -1.242 55.032 56.100 0.290 0.000 0.931 44 R CB 0.869 31.247 30.300 0.129 0.000 1.206 44 R HN 0.071 nan 8.270 nan 0.000 0.474 45 M N 1.769 121.580 119.600 0.351 0.000 2.238 45 M HA 0.074 4.553 4.480 -0.001 0.000 0.350 45 M C -0.829 175.601 176.300 0.216 0.000 1.321 45 M CA 1.145 56.659 55.300 0.357 0.000 1.097 45 M CB 0.353 33.164 32.600 0.352 0.000 1.713 45 M HN 0.407 nan 8.290 nan 0.000 0.455 46 E N 6.339 126.606 120.200 0.112 0.000 2.238 46 E HA 0.505 4.855 4.350 -0.001 0.000 0.267 46 E C -2.544 174.000 176.600 -0.093 0.000 0.887 46 E CA -2.151 54.159 56.400 -0.150 0.000 0.769 46 E CB 1.364 30.985 29.700 -0.132 0.000 1.187 46 E HN 0.467 nan 8.360 nan 0.000 0.416 47 P HA 0.114 nan 4.420 nan 0.000 0.271 47 P C -0.287 176.959 177.300 -0.090 0.000 1.216 47 P CA -0.264 62.828 63.100 -0.012 0.000 0.771 47 P CB 0.849 32.497 31.700 -0.086 0.000 0.864 48 R N 1.031 121.466 120.500 -0.108 0.000 2.590 48 R HA 0.530 4.869 4.340 -0.001 0.000 0.410 48 R C -0.132 176.052 176.300 -0.195 0.000 1.010 48 R CA -0.307 55.700 56.100 -0.154 0.000 1.155 48 R CB 0.762 30.954 30.300 -0.179 0.000 1.455 48 R HN 0.555 nan 8.270 nan 0.000 0.567 49 A N 1.195 123.849 122.820 -0.277 0.000 2.488 49 A HA 0.565 4.885 4.320 -0.001 0.000 0.298 49 A C -2.156 175.183 177.584 -0.407 0.000 1.044 49 A CA -1.142 50.645 52.037 -0.418 0.000 0.693 49 A CB 1.911 20.424 19.000 -0.812 0.000 1.272 49 A HN -0.183 nan 8.150 nan 0.000 0.402 50 P HA -0.162 nan 4.420 nan 0.000 0.216 50 P C 1.240 178.533 177.300 -0.013 0.000 1.150 50 P CA 1.636 64.698 63.100 -0.064 0.000 0.843 50 P CB -0.157 31.564 31.700 0.035 0.000 0.787 51 W N -0.869 120.464 121.300 0.055 0.000 3.077 51 W HA 0.176 4.836 4.660 -0.000 0.000 0.245 51 W C 1.099 177.662 176.519 0.074 0.000 1.316 51 W CA -0.285 57.091 57.345 0.051 0.000 1.537 51 W CB -1.080 28.393 29.460 0.023 0.000 1.131 51 W HN -0.126 nan 8.180 nan 0.000 0.695 52 I N 1.321 121.755 120.570 -0.226 0.000 3.968 52 I HA 0.039 4.208 4.170 -0.001 0.000 0.328 52 I C 2.053 178.291 176.117 0.201 0.000 1.290 52 I CA 0.635 61.887 61.300 -0.080 0.000 1.163 52 I CB -0.121 37.715 38.000 -0.274 0.000 1.024 52 I HN -0.168 nan 8.210 nan 0.000 0.413 53 E N 0.390 120.695 120.200 0.175 0.000 2.204 53 E HA -0.267 4.082 4.350 -0.001 0.000 0.194 53 E C 1.760 178.522 176.600 0.269 0.000 0.989 53 E CA 1.130 57.679 56.400 0.248 0.000 0.824 53 E CB -0.140 29.621 29.700 0.103 0.000 0.756 53 E HN 0.683 nan 8.360 nan 0.000 0.477 54 Q N 1.079 120.998 119.800 0.199 0.000 2.500 54 Q HA -0.063 4.276 4.340 -0.001 0.000 0.213 54 Q C 0.100 176.198 176.000 0.164 0.000 0.974 54 Q CA 0.608 56.511 55.803 0.167 0.000 0.918 54 Q CB 0.054 28.876 28.738 0.140 0.000 0.980 54 Q HN 0.033 nan 8.270 nan 0.000 0.505 55 E N 1.707 122.002 120.200 0.158 0.000 2.360 55 E HA 0.208 4.557 4.350 -0.001 0.000 0.269 55 E C 0.088 176.829 176.600 0.235 0.000 1.022 55 E CA 0.412 56.810 56.400 -0.003 0.000 0.887 55 E CB 1.069 30.398 29.700 -0.619 0.000 0.990 55 E HN 0.378 nan 8.360 nan 0.000 0.426 56 G N 2.892 111.805 108.800 0.188 0.000 2.547 56 G HA2 0.218 4.178 3.960 -0.001 0.000 0.291 56 G HA3 0.218 4.178 3.960 -0.001 0.000 0.291 56 G C -1.642 173.470 174.900 0.353 0.000 1.211 56 G CA -1.108 44.154 45.100 0.270 0.000 0.950 56 G HN 0.266 nan 8.290 nan 0.000 0.504 57 P HA -0.131 nan 4.420 nan 0.000 0.217 57 P C 1.508 178.954 177.300 0.244 0.000 1.151 57 P CA 1.410 64.692 63.100 0.303 0.000 0.849 57 P CB 0.222 32.037 31.700 0.193 0.000 0.787 58 E N -1.767 118.547 120.200 0.190 0.000 2.058 58 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 58 E C 2.060 178.732 176.600 0.121 0.000 0.997 58 E CA 1.141 57.628 56.400 0.144 0.000 0.801 58 E CB -0.762 29.023 29.700 0.142 0.000 0.746 58 E HN 0.308 nan 8.360 nan 0.000 0.450 59 Y N 0.209 120.499 120.300 -0.017 0.000 2.097 59 Y HA -0.277 4.272 4.550 -0.002 0.000 0.282 59 Y C 1.862 177.630 175.900 -0.220 0.000 1.152 59 Y CA 1.858 59.843 58.100 -0.191 0.000 1.136 59 Y CB -0.527 37.709 38.460 -0.374 0.000 0.975 59 Y HN 0.075 nan 8.280 nan 0.000 0.498 60 W N 0.753 122.147 121.300 0.156 0.000 2.358 60 W HA -0.181 4.479 4.660 0.000 0.000 0.303 60 W C 2.245 178.744 176.519 -0.033 0.000 1.208 60 W CA 0.982 58.357 57.345 0.049 0.000 1.274 60 W CB -0.476 29.064 29.460 0.134 0.000 1.138 60 W HN 0.066 nan 8.180 nan 0.000 0.515 61 D N -0.275 120.248 120.400 0.206 0.000 2.092 61 D HA -0.151 4.489 4.640 -0.001 0.000 0.193 61 D C 2.389 178.693 176.300 0.007 0.000 0.994 61 D CA 1.924 55.986 54.000 0.103 0.000 0.828 61 D CB -1.222 39.634 40.800 0.094 0.000 0.963 61 D HN 0.212 nan 8.370 nan 0.000 0.450 62 G N 1.157 109.925 108.800 -0.052 0.000 2.446 62 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.217 62 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.217 62 G C 1.498 176.283 174.900 -0.192 0.000 1.168 62 G CA 0.668 45.696 45.100 -0.120 0.000 0.771 62 G HN 0.168 nan 8.290 nan 0.000 0.551 63 E N 0.359 120.382 120.200 -0.295 0.000 2.150 63 E HA -0.067 4.282 4.350 -0.001 0.000 0.193 63 E C 2.728 179.225 176.600 -0.171 0.000 0.985 63 E CA 1.182 57.396 56.400 -0.309 0.000 0.814 63 E CB -0.655 28.779 29.700 -0.444 0.000 0.752 63 E HN 0.360 nan 8.360 nan 0.000 0.466 64 T N 1.106 115.618 114.554 -0.070 0.000 2.777 64 T HA -0.127 4.223 4.350 -0.001 0.000 0.266 64 T C 1.936 176.561 174.700 -0.125 0.000 1.040 64 T CA 1.318 63.386 62.100 -0.054 0.000 1.141 64 T CB -0.034 68.868 68.868 0.057 0.000 0.868 64 T HN 0.178 nan 8.240 nan 0.000 0.444 65 R N 1.371 121.814 120.500 -0.096 0.000 2.082 65 R HA -0.104 4.236 4.340 -0.001 0.000 0.234 65 R C 2.270 178.487 176.300 -0.137 0.000 1.136 65 R CA 1.638 57.680 56.100 -0.097 0.000 0.935 65 R CB -0.123 30.136 30.300 -0.068 0.000 0.842 65 R HN 0.273 nan 8.270 nan 0.000 0.430 66 K N -0.048 120.255 120.400 -0.161 0.000 2.063 66 K HA -0.121 4.198 4.320 -0.001 0.000 0.208 66 K C 2.053 178.504 176.600 -0.250 0.000 1.048 66 K CA 1.471 57.655 56.287 -0.171 0.000 0.928 66 K CB -0.278 32.093 32.500 -0.215 0.000 0.713 66 K HN 0.112 nan 8.250 nan 0.000 0.442 67 V N 1.787 121.492 119.914 -0.347 0.000 2.427 67 V HA -0.220 3.900 4.120 -0.001 0.000 0.248 67 V C 1.919 177.744 176.094 -0.449 0.000 1.051 67 V CA 1.681 63.734 62.300 -0.411 0.000 1.048 67 V CB -0.184 31.348 31.823 -0.485 0.000 0.666 67 V HN 0.259 nan 8.190 nan 0.000 0.456 68 K N -0.183 119.968 120.400 -0.416 0.000 2.097 68 K HA -0.084 4.235 4.320 -0.001 0.000 0.205 68 K C 2.242 178.709 176.600 -0.222 0.000 1.050 68 K CA 1.337 57.437 56.287 -0.311 0.000 0.938 68 K CB -0.375 32.021 32.500 -0.173 0.000 0.718 68 K HN 0.551 nan 8.250 nan 0.000 0.442 69 A N 1.249 123.981 122.820 -0.147 0.000 1.877 69 A HA -0.211 4.109 4.320 -0.001 0.000 0.216 69 A C 1.779 179.304 177.584 -0.099 0.000 1.186 69 A CA 1.643 53.622 52.037 -0.096 0.000 0.620 69 A CB -0.794 18.176 19.000 -0.050 0.000 0.822 69 A HN 0.262 nan 8.150 nan 0.000 0.443 70 H N -0.298 118.614 119.070 -0.263 0.000 2.289 70 H HA -0.125 4.430 4.556 -0.001 0.000 0.296 70 H C 2.661 177.777 175.328 -0.353 0.000 1.091 70 H CA 1.729 57.622 56.048 -0.258 0.000 1.274 70 H CB -0.634 29.040 29.762 -0.145 0.000 1.364 70 H HN 0.509 nan 8.280 nan 0.000 0.490 71 S N -0.283 115.034 115.700 -0.638 0.000 2.380 71 S HA -0.274 4.195 4.470 -0.001 0.000 0.229 71 S C 2.151 176.542 174.600 -0.349 0.000 1.043 71 S CA 1.588 59.151 58.200 -1.062 0.000 1.038 71 S CB -0.108 62.538 63.200 -0.923 0.000 0.872 71 S HN 0.361 nan 8.310 nan 0.000 0.456 72 Q N 0.362 120.022 119.800 -0.233 0.000 2.061 72 Q HA -0.079 4.260 4.340 -0.001 0.000 0.204 72 Q C 2.462 178.396 176.000 -0.110 0.000 0.984 72 Q CA 2.135 57.859 55.803 -0.131 0.000 0.846 72 Q CB -1.428 27.241 28.738 -0.115 0.000 0.902 72 Q HN 0.675 nan 8.270 nan 0.000 0.421 73 T N -0.065 114.386 114.554 -0.171 0.000 2.759 73 T HA -0.157 4.192 4.350 -0.001 0.000 0.269 73 T C 1.571 176.190 174.700 -0.135 0.000 1.042 73 T CA 1.744 63.728 62.100 -0.193 0.000 1.140 73 T CB -0.340 68.338 68.868 -0.317 0.000 0.864 73 T HN 0.474 nan 8.240 nan 0.000 0.455 74 H N 0.324 119.404 119.070 0.017 0.000 2.389 74 H HA 0.111 4.666 4.556 -0.001 0.000 0.299 74 H C 2.569 177.950 175.328 0.088 0.000 1.081 74 H CA 1.230 57.351 56.048 0.122 0.000 1.345 74 H CB -0.005 29.904 29.762 0.245 0.000 1.393 74 H HN 0.159 nan 8.280 nan 0.000 0.520 75 R N 0.601 121.185 120.500 0.141 0.000 2.091 75 R HA -0.144 4.195 4.340 -0.001 0.000 0.238 75 R C 1.871 178.199 176.300 0.047 0.000 1.136 75 R CA 1.512 57.665 56.100 0.088 0.000 0.959 75 R CB -0.297 30.027 30.300 0.040 0.000 0.856 75 R HN 0.161 nan 8.270 nan 0.000 0.437 76 V N 1.236 121.157 119.914 0.011 0.000 2.307 76 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 76 V C 1.688 177.760 176.094 -0.037 0.000 1.045 76 V CA 2.021 64.307 62.300 -0.024 0.000 1.024 76 V CB -0.475 31.321 31.823 -0.045 0.000 0.651 76 V HN 0.369 nan 8.190 nan 0.000 0.449 77 D N 0.194 120.592 120.400 -0.003 0.000 2.123 77 D HA -0.168 4.472 4.640 -0.001 0.000 0.196 77 D C 2.152 178.416 176.300 -0.060 0.000 0.992 77 D CA 1.239 55.227 54.000 -0.020 0.000 0.833 77 D CB -0.319 40.556 40.800 0.126 0.000 0.954 77 D HN 0.324 nan 8.370 nan 0.000 0.455 78 L N 0.501 121.746 121.223 0.036 0.000 1.990 78 L HA -0.170 4.170 4.340 -0.001 0.000 0.213 78 L C 2.594 179.433 176.870 -0.053 0.000 1.072 78 L CA 1.723 56.592 54.840 0.048 0.000 0.755 78 L CB -0.775 41.358 42.059 0.125 0.000 0.889 78 L HN 0.117 nan 8.230 nan 0.000 0.432 79 G N -1.292 107.471 108.800 -0.061 0.000 2.404 79 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.215 79 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.215 79 G C 1.528 176.310 174.900 -0.197 0.000 1.174 79 G CA 1.176 46.219 45.100 -0.095 0.000 0.780 79 G HN 0.301 nan 8.290 nan 0.000 0.537 80 T N 1.638 116.032 114.554 -0.267 0.000 2.635 80 T HA -0.146 4.203 4.350 -0.001 0.000 0.267 80 T C 2.418 176.694 174.700 -0.706 0.000 1.040 80 T CA 1.315 63.119 62.100 -0.493 0.000 1.156 80 T CB -0.354 68.210 68.868 -0.507 0.000 0.863 80 T HN 0.145 nan 8.240 nan 0.000 0.430 81 L N 0.992 121.868 121.223 -0.578 0.000 2.012 81 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 81 L C 2.832 179.526 176.870 -0.293 0.000 1.073 81 L CA 1.714 56.211 54.840 -0.572 0.000 0.748 81 L CB -0.568 40.932 42.059 -0.932 0.000 0.891 81 L HN 0.354 nan 8.230 nan 0.000 0.431 82 R N 0.156 120.508 120.500 -0.247 0.000 2.280 82 R HA -0.044 4.295 4.340 -0.001 0.000 0.207 82 R C 1.950 178.224 176.300 -0.044 0.000 1.043 82 R CA 1.086 57.125 56.100 -0.102 0.000 1.006 82 R CB -0.561 29.633 30.300 -0.178 0.000 0.885 82 R HN 0.272 nan 8.270 nan 0.000 0.467 83 G N 0.353 109.072 108.800 -0.135 0.000 2.411 83 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.213 83 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.213 83 G C 0.700 175.596 174.900 -0.007 0.000 1.166 83 G CA 0.025 45.067 45.100 -0.097 0.000 0.802 83 G HN 0.214 nan 8.290 nan 0.000 0.533 84 Y N -0.052 120.165 120.300 -0.138 0.000 2.274 84 Y HA 0.003 4.552 4.550 -0.001 0.000 0.290 84 Y C 1.597 177.294 175.900 -0.337 0.000 1.145 84 Y CA -0.045 57.893 58.100 -0.271 0.000 1.203 84 Y CB -0.533 37.686 38.460 -0.401 0.000 0.984 84 Y HN 0.300 nan 8.280 nan 0.000 0.533 85 Y N 0.001 120.374 120.300 0.121 0.000 2.625 85 Y HA 0.203 4.752 4.550 -0.001 0.000 0.285 85 Y C 0.362 176.310 175.900 0.080 0.000 1.168 85 Y CA -0.907 57.259 58.100 0.111 0.000 1.250 85 Y CB -0.623 37.932 38.460 0.157 0.000 1.130 85 Y HN 0.006 nan 8.280 nan 0.000 0.526 86 N N 2.379 121.165 118.700 0.145 0.000 2.678 86 N HA -0.243 4.496 4.740 -0.001 0.000 0.268 86 N C -0.763 174.817 175.510 0.117 0.000 1.010 86 N CA 0.978 54.089 53.050 0.102 0.000 0.784 86 N CB -0.735 37.802 38.487 0.083 0.000 0.905 86 N HN 0.594 nan 8.380 nan 0.000 0.552 87 Q N -0.416 119.450 119.800 0.110 0.000 2.345 87 Q HA 0.482 4.821 4.340 -0.001 0.000 0.268 87 Q C 0.342 176.393 176.000 0.086 0.000 1.054 87 Q CA -0.795 55.077 55.803 0.115 0.000 0.835 87 Q CB 1.585 30.397 28.738 0.123 0.000 1.339 87 Q HN 0.408 nan 8.270 nan 0.000 0.447 88 S N -0.035 115.726 115.700 0.102 0.000 2.634 88 S HA 0.057 4.527 4.470 -0.001 0.000 0.261 88 S C 0.458 175.122 174.600 0.106 0.000 1.271 88 S CA -0.457 57.794 58.200 0.084 0.000 0.985 88 S CB 0.485 63.730 63.200 0.074 0.000 0.968 88 S HN 0.775 nan 8.310 nan 0.000 0.568 89 E N -0.515 119.734 120.200 0.082 0.000 2.370 89 E HA 0.435 4.785 4.350 -0.001 0.000 0.194 89 E C 0.949 177.603 176.600 0.090 0.000 1.057 89 E CA -0.059 56.397 56.400 0.093 0.000 1.011 89 E CB -0.101 29.636 29.700 0.060 0.000 1.132 89 E HN 0.646 nan 8.360 nan 0.000 0.450 90 A N 0.924 123.798 122.820 0.090 0.000 1.984 90 A HA 0.297 4.617 4.320 -0.001 0.000 0.214 90 A C 1.369 178.979 177.584 0.044 0.000 1.173 90 A CA 0.632 52.704 52.037 0.058 0.000 0.673 90 A CB -0.029 18.999 19.000 0.046 0.000 0.830 90 A HN 0.366 nan 8.150 nan 0.000 0.453 91 G N -1.006 107.830 108.800 0.060 0.000 2.511 91 G HA2 0.439 4.399 3.960 -0.001 0.000 0.316 91 G HA3 0.439 4.399 3.960 -0.001 0.000 0.316 91 G C -0.328 174.523 174.900 -0.083 0.000 1.210 91 G CA 0.156 45.225 45.100 -0.051 0.000 0.969 91 G HN 0.216 nan 8.290 nan 0.000 0.492 92 S N -0.755 114.816 115.700 -0.215 0.000 2.462 92 S HA 0.550 5.019 4.470 -0.001 0.000 0.294 92 S C -0.620 173.758 174.600 -0.370 0.000 1.144 92 S CA -0.744 57.360 58.200 -0.159 0.000 1.088 92 S CB 0.235 63.376 63.200 -0.098 0.000 1.009 92 S HN 0.535 nan 8.310 nan 0.000 0.484 93 H N 1.735 120.800 119.070 -0.008 0.000 2.834 93 H HA 0.509 5.064 4.556 -0.001 0.000 0.369 93 H C -0.705 174.602 175.328 -0.036 0.000 1.174 93 H CA -0.634 55.378 56.048 -0.060 0.000 1.165 93 H CB 2.078 31.858 29.762 0.030 0.000 1.820 93 H HN 0.491 nan 8.280 nan 0.000 0.558 94 T N 1.719 116.278 114.554 0.007 0.000 2.881 94 T HA 0.311 4.661 4.350 -0.001 0.000 0.290 94 T C -0.398 174.337 174.700 0.058 0.000 1.000 94 T CA -0.594 61.514 62.100 0.014 0.000 0.978 94 T CB 1.784 70.621 68.868 -0.052 0.000 0.997 94 T HN 0.170 nan 8.240 nan 0.000 0.443 95 V N 3.675 123.651 119.914 0.104 0.000 2.459 95 V HA 0.498 4.618 4.120 -0.001 0.000 0.295 95 V C -0.421 175.633 176.094 -0.068 0.000 1.029 95 V CA -0.656 61.692 62.300 0.081 0.000 0.874 95 V CB 1.797 33.737 31.823 0.194 0.000 0.985 95 V HN 0.819 nan 8.190 nan 0.000 0.438 96 Q N 3.936 123.644 119.800 -0.153 0.000 2.321 96 Q HA 0.574 4.914 4.340 -0.001 0.000 0.270 96 Q C -0.746 175.160 176.000 -0.156 0.000 1.032 96 Q CA -0.553 55.185 55.803 -0.107 0.000 0.784 96 Q CB 2.959 31.681 28.738 -0.027 0.000 1.264 96 Q HN 0.634 nan 8.270 nan 0.000 0.448 97 R N 2.752 123.272 120.500 0.033 0.000 2.740 97 R HA 0.669 5.008 4.340 -0.001 0.000 0.282 97 R C -1.434 175.025 176.300 0.265 0.000 0.969 97 R CA -0.635 55.566 56.100 0.168 0.000 0.918 97 R CB 1.516 32.055 30.300 0.398 0.000 1.175 97 R HN 0.538 nan 8.270 nan 0.000 0.464 98 M N 4.839 124.533 119.600 0.157 0.000 2.255 98 M HA 0.266 4.745 4.480 -0.001 0.000 0.275 98 M C -2.198 174.196 176.300 0.158 0.000 1.050 98 M CA -0.592 54.709 55.300 0.002 0.000 0.978 98 M CB 1.720 34.261 32.600 -0.098 0.000 1.761 98 M HN 0.711 nan 8.290 nan 0.000 0.479 99 Y N 1.969 122.418 120.300 0.248 0.000 2.597 99 Y HA 0.956 5.505 4.550 -0.001 0.000 0.340 99 Y C -0.496 175.662 175.900 0.430 0.000 1.097 99 Y CA -0.533 57.812 58.100 0.410 0.000 1.037 99 Y CB 1.288 40.066 38.460 0.530 0.000 1.305 99 Y HN 0.876 nan 8.280 nan 0.000 0.463 100 G N -0.462 108.728 108.800 0.649 0.000 2.341 100 G HA2 0.519 4.479 3.960 -0.001 0.000 0.299 100 G HA3 0.519 4.479 3.960 -0.001 0.000 0.299 100 G C -1.699 173.152 174.900 -0.080 0.000 1.274 100 G CA -0.403 44.952 45.100 0.425 0.000 0.853 100 G HN 1.622 nan 8.290 nan 0.000 0.493 101 c N -0.932 117.643 118.600 -0.042 0.000 3.086 101 c HA 0.869 5.438 4.570 -0.001 0.000 0.311 101 c C -1.447 172.621 174.090 -0.036 0.000 1.260 101 c CA -1.209 55.020 56.329 -0.166 0.000 1.426 101 c CB 1.578 44.105 42.510 0.028 0.000 1.826 101 c HN 0.691 nan 8.230 nan 0.000 0.474 102 D N 0.934 121.265 120.400 -0.115 0.000 2.252 102 D HA 0.689 5.329 4.640 -0.001 0.000 0.245 102 D C -0.346 175.875 176.300 -0.132 0.000 1.009 102 D CA -0.108 53.862 54.000 -0.049 0.000 0.870 102 D CB 2.126 42.922 40.800 -0.006 0.000 1.251 102 D HN 0.962 nan 8.370 nan 0.000 0.460 103 V N -1.217 118.665 119.914 -0.054 0.000 2.656 103 V HA 0.911 5.030 4.120 -0.001 0.000 0.307 103 V C 0.655 176.754 176.094 0.008 0.000 1.051 103 V CA -0.879 61.404 62.300 -0.030 0.000 0.893 103 V CB 1.389 33.216 31.823 0.008 0.000 0.999 103 V HN 0.496 nan 8.190 nan 0.000 0.426 104 G N 2.230 111.047 108.800 0.028 0.000 2.583 104 G HA2 0.335 4.294 3.960 -0.001 0.000 0.275 104 G HA3 0.335 4.294 3.960 -0.001 0.000 0.275 104 G C 0.896 175.888 174.900 0.153 0.000 1.342 104 G CA 0.172 45.302 45.100 0.051 0.000 1.030 104 G HN 1.041 nan 8.290 nan 0.000 0.520 105 S N 0.437 116.212 115.700 0.124 0.000 2.419 105 S HA -0.149 4.320 4.470 -0.001 0.000 0.235 105 S C 1.781 176.529 174.600 0.247 0.000 1.019 105 S CA 1.621 59.930 58.200 0.182 0.000 0.982 105 S CB -0.220 63.029 63.200 0.081 0.000 0.789 105 S HN 0.799 nan 8.310 nan 0.000 0.490 106 D N -1.002 119.506 120.400 0.180 0.000 2.336 106 D HA -0.099 4.540 4.640 -0.001 0.000 0.229 106 D C -0.189 176.282 176.300 0.285 0.000 1.061 106 D CA -0.096 53.984 54.000 0.133 0.000 0.875 106 D CB -0.575 40.272 40.800 0.078 0.000 0.904 106 D HN 0.407 nan 8.370 nan 0.000 0.525 107 W N 0.643 121.972 121.300 0.049 0.000 3.520 107 W HA -0.249 4.410 4.660 -0.002 0.000 0.305 107 W C 0.001 176.550 176.519 0.051 0.000 1.150 107 W CA -0.362 57.019 57.345 0.060 0.000 0.656 107 W CB -2.473 27.012 29.460 0.042 0.000 2.198 107 W HN 0.090 nan 8.180 nan 0.000 1.417 108 R N -0.032 120.609 120.500 0.235 0.000 2.536 108 R HA 0.466 4.806 4.340 -0.001 0.000 0.279 108 R C 0.349 176.742 176.300 0.154 0.000 1.001 108 R CA -1.180 55.027 56.100 0.178 0.000 1.027 108 R CB 0.563 30.948 30.300 0.141 0.000 1.096 108 R HN -0.129 nan 8.270 nan 0.000 0.502 109 F N 2.274 122.248 119.950 0.040 0.000 2.629 109 F HA -0.116 4.409 4.527 -0.004 0.000 0.377 109 F C 0.533 176.346 175.800 0.023 0.000 1.101 109 F CA 0.786 58.796 58.000 0.016 0.000 1.301 109 F CB 0.443 39.441 39.000 -0.004 0.000 1.062 109 F HN 0.410 nan 8.300 nan 0.000 0.583 110 L N 4.550 125.214 121.223 -0.932 0.000 2.663 110 L HA 0.389 4.728 4.340 -0.001 0.000 0.218 110 L C -0.072 176.260 176.870 -0.897 0.000 1.043 110 L CA -0.127 54.336 54.840 -0.627 0.000 0.876 110 L CB 0.359 42.240 42.059 -0.297 0.000 1.263 110 L HN 0.719 nan 8.230 nan 0.000 0.486 111 R N -0.935 118.791 120.500 -1.291 0.000 2.633 111 R HA 0.456 4.795 4.340 -0.001 0.000 0.255 111 R C -1.303 174.740 176.300 -0.429 0.000 1.106 111 R CA -0.113 55.628 56.100 -0.598 0.000 0.959 111 R CB 1.592 31.814 30.300 -0.131 0.000 1.259 111 R HN 0.105 nan 8.270 nan 0.000 0.453 112 G N 1.631 110.409 108.800 -0.036 0.000 2.685 112 G HA2 0.774 4.734 3.960 -0.001 0.000 0.298 112 G HA3 0.774 4.734 3.960 -0.001 0.000 0.298 112 G C -1.822 172.944 174.900 -0.223 0.000 1.277 112 G CA -0.594 44.379 45.100 -0.212 0.000 0.986 112 G HN 0.517 nan 8.290 nan 0.000 0.487 113 Y N -2.304 118.154 120.300 0.264 0.000 2.638 113 Y HA 0.651 5.201 4.550 -0.000 0.000 0.334 113 Y C -1.182 174.954 175.900 0.393 0.000 1.182 113 Y CA -1.578 56.681 58.100 0.265 0.000 1.102 113 Y CB 1.146 39.725 38.460 0.197 0.000 1.343 113 Y HN 0.849 nan 8.280 nan 0.000 0.463 114 H N 0.811 120.174 119.070 0.490 0.000 3.172 114 H HA 0.598 5.153 4.556 -0.001 0.000 0.322 114 H C -1.653 173.987 175.328 0.521 0.000 1.003 114 H CA -0.388 55.977 56.048 0.530 0.000 1.466 114 H CB 1.555 31.606 29.762 0.481 0.000 1.673 114 H HN 0.762 nan 8.280 nan 0.000 0.512 115 Q N 3.612 123.532 119.800 0.200 0.000 2.274 115 Q HA 0.388 4.727 4.340 -0.001 0.000 0.260 115 Q C -1.746 174.407 176.000 0.255 0.000 0.974 115 Q CA -0.767 55.189 55.803 0.255 0.000 0.876 115 Q CB 1.643 30.491 28.738 0.183 0.000 1.297 115 Q HN 0.685 nan 8.270 nan 0.000 0.446 116 Y N 1.021 121.480 120.300 0.264 0.000 2.421 116 Y HA 0.731 5.280 4.550 -0.001 0.000 0.339 116 Y C -1.512 174.581 175.900 0.322 0.000 0.996 116 Y CA -0.670 57.617 58.100 0.311 0.000 1.046 116 Y CB 1.593 40.318 38.460 0.442 0.000 1.226 116 Y HN 0.689 nan 8.280 nan 0.000 0.445 117 A N 4.497 127.411 122.820 0.158 0.000 2.475 117 A HA 0.640 4.959 4.320 -0.001 0.000 0.301 117 A C -2.620 175.093 177.584 0.215 0.000 1.059 117 A CA -0.583 51.605 52.037 0.251 0.000 0.710 117 A CB 1.188 20.275 19.000 0.144 0.000 1.288 117 A HN 0.668 nan 8.150 nan 0.000 0.408 118 Y N 1.304 121.687 120.300 0.139 0.000 2.341 118 Y HA 0.443 4.992 4.550 -0.001 0.000 0.338 118 Y C -0.014 175.897 175.900 0.019 0.000 0.965 118 Y CA -0.800 57.328 58.100 0.047 0.000 1.108 118 Y CB 1.185 39.650 38.460 0.008 0.000 1.180 118 Y HN 0.893 nan 8.280 nan 0.000 0.458 119 D N 4.308 124.429 120.400 -0.465 0.000 2.811 119 D HA -0.194 4.446 4.640 -0.001 0.000 0.231 119 D C 1.058 177.258 176.300 -0.167 0.000 1.157 119 D CA 1.957 55.723 54.000 -0.390 0.000 0.716 119 D CB -1.179 39.298 40.800 -0.538 0.000 1.077 119 D HN 1.275 nan 8.370 nan 0.000 0.428 120 G N -0.650 108.103 108.800 -0.080 0.000 2.136 120 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.242 120 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.242 120 G C 0.152 175.058 174.900 0.011 0.000 0.989 120 G CA 0.629 45.712 45.100 -0.030 0.000 0.682 120 G HN 0.468 nan 8.290 nan 0.000 0.522 121 K N 0.298 120.728 120.400 0.050 0.000 2.422 121 K HA 0.356 4.676 4.320 -0.001 0.000 0.251 121 K C -0.941 175.767 176.600 0.181 0.000 0.933 121 K CA -1.173 55.171 56.287 0.095 0.000 0.798 121 K CB 1.462 34.009 32.500 0.078 0.000 1.238 121 K HN 0.032 nan 8.250 nan 0.000 0.428 122 D N 1.923 122.425 120.400 0.169 0.000 2.658 122 D HA -0.149 4.490 4.640 -0.001 0.000 0.230 122 D C 0.122 176.601 176.300 0.299 0.000 1.118 122 D CA 0.925 55.055 54.000 0.217 0.000 0.848 122 D CB 0.291 41.184 40.800 0.155 0.000 1.160 122 D HN 0.498 nan 8.370 nan 0.000 0.497 123 Y N 3.204 123.653 120.300 0.249 0.000 2.447 123 Y HA 0.370 4.919 4.550 -0.001 0.000 0.286 123 Y C 0.364 176.352 175.900 0.146 0.000 1.153 123 Y CA 0.147 58.394 58.100 0.245 0.000 1.241 123 Y CB 0.730 39.420 38.460 0.383 0.000 1.284 123 Y HN 0.440 nan 8.280 nan 0.000 0.520 124 I N 0.447 121.177 120.570 0.268 0.000 2.842 124 I HA 0.621 4.791 4.170 -0.001 0.000 0.297 124 I C -1.966 174.398 176.117 0.411 0.000 1.380 124 I CA -0.965 60.414 61.300 0.130 0.000 1.018 124 I CB 2.052 39.940 38.000 -0.187 0.000 1.311 124 I HN 0.119 nan 8.210 nan 0.000 0.439 125 A N 5.872 128.968 122.820 0.461 0.000 2.520 125 A HA 0.655 4.975 4.320 -0.001 0.000 0.298 125 A C -1.765 176.180 177.584 0.601 0.000 1.051 125 A CA -0.509 51.865 52.037 0.561 0.000 0.690 125 A CB 1.681 20.901 19.000 0.366 0.000 1.281 125 A HN 0.611 nan 8.150 nan 0.000 0.402 126 L N 1.536 123.087 121.223 0.547 0.000 2.456 126 L HA 0.311 4.650 4.340 -0.001 0.000 0.272 126 L C 0.573 177.485 176.870 0.071 0.000 1.189 126 L CA 0.710 55.581 54.840 0.051 0.000 0.846 126 L CB 0.230 42.271 42.059 -0.029 0.000 1.111 126 L HN 0.742 nan 8.230 nan 0.000 0.475 127 K N 2.276 122.637 120.400 -0.066 0.000 2.127 127 K HA 0.081 4.400 4.320 -0.001 0.000 0.240 127 K C 0.740 177.358 176.600 0.029 0.000 1.024 127 K CA -0.415 55.879 56.287 0.012 0.000 0.918 127 K CB 0.777 33.270 32.500 -0.012 0.000 1.108 127 K HN 0.616 nan 8.250 nan 0.000 0.485 128 E N 1.478 121.714 120.200 0.059 0.000 2.097 128 E HA -0.233 4.116 4.350 -0.001 0.000 0.196 128 E C 1.037 177.676 176.600 0.065 0.000 1.000 128 E CA 2.156 58.604 56.400 0.081 0.000 0.804 128 E CB -0.129 29.614 29.700 0.072 0.000 0.740 128 E HN 0.616 nan 8.360 nan 0.000 0.454 129 D N 0.298 120.711 120.400 0.023 0.000 2.378 129 D HA -0.154 4.486 4.640 -0.001 0.000 0.227 129 D C 0.702 176.985 176.300 -0.028 0.000 1.012 129 D CA 0.323 54.328 54.000 0.009 0.000 0.905 129 D CB -0.508 40.289 40.800 -0.005 0.000 0.895 129 D HN 0.431 nan 8.370 nan 0.000 0.532 130 L N -1.466 119.725 121.223 -0.053 0.000 3.839 130 L HA -0.283 4.056 4.340 -0.001 0.000 0.416 130 L C 0.897 177.652 176.870 -0.192 0.000 1.195 130 L CA 0.470 55.239 54.840 -0.118 0.000 0.946 130 L CB -1.750 40.278 42.059 -0.052 0.000 1.891 130 L HN 0.194 nan 8.230 nan 0.000 0.963 131 R N -1.132 119.239 120.500 -0.216 0.000 2.519 131 R HA 0.216 4.555 4.340 -0.001 0.000 0.375 131 R C 0.168 176.334 176.300 -0.222 0.000 0.926 131 R CA 0.696 56.689 56.100 -0.179 0.000 1.166 131 R CB 1.086 31.342 30.300 -0.074 0.000 1.626 131 R HN 0.497 nan 8.270 nan 0.000 0.529 132 S N -1.478 113.989 115.700 -0.388 0.000 2.656 132 S HA 0.626 5.096 4.470 -0.001 0.000 0.273 132 S C -1.548 172.734 174.600 -0.529 0.000 1.168 132 S CA -0.962 57.050 58.200 -0.313 0.000 0.817 132 S CB 1.476 64.633 63.200 -0.071 0.000 1.146 132 S HN 0.188 nan 8.310 nan 0.000 0.475 133 W N -0.156 121.195 121.300 0.085 0.000 2.950 133 W HA 0.640 5.300 4.660 0.001 0.000 0.340 133 W C -0.801 175.744 176.519 0.043 0.000 1.139 133 W CA -0.622 56.775 57.345 0.087 0.000 1.188 133 W CB 2.047 31.556 29.460 0.082 0.000 1.426 133 W HN 0.585 nan 8.180 nan 0.000 0.531 134 T N 2.454 117.185 114.554 0.296 0.000 2.821 134 T HA 0.564 4.913 4.350 -0.001 0.000 0.307 134 T C -0.277 174.475 174.700 0.087 0.000 1.034 134 T CA -0.420 61.773 62.100 0.155 0.000 0.953 134 T CB 0.464 69.412 68.868 0.133 0.000 0.968 134 T HN 0.491 nan 8.240 nan 0.000 0.462 135 A N 2.733 125.545 122.820 -0.013 0.000 2.316 135 A HA 0.711 5.031 4.320 -0.001 0.000 0.311 135 A C 1.464 178.976 177.584 -0.119 0.000 1.339 135 A CA -0.424 51.518 52.037 -0.158 0.000 0.960 135 A CB 0.041 18.876 19.000 -0.276 0.000 1.152 135 A HN 0.954 nan 8.150 nan 0.000 0.547 136 A N 3.006 125.765 122.820 -0.100 0.000 1.849 136 A HA -0.024 4.295 4.320 -0.001 0.000 0.217 136 A C 1.033 178.594 177.584 -0.038 0.000 1.202 136 A CA 2.142 54.162 52.037 -0.028 0.000 0.629 136 A CB -0.589 18.429 19.000 0.030 0.000 0.834 136 A HN 0.876 nan 8.150 nan 0.000 0.447 137 D N -3.603 116.757 120.400 -0.067 0.000 2.616 137 D HA 0.388 5.027 4.640 -0.001 0.000 0.260 137 D C 0.970 177.204 176.300 -0.110 0.000 1.158 137 D CA -0.435 53.545 54.000 -0.033 0.000 1.085 137 D CB 0.153 40.998 40.800 0.074 0.000 1.222 137 D HN 0.091 nan 8.370 nan 0.000 0.626 138 M N -0.390 119.162 119.600 -0.080 0.000 2.175 138 M HA -0.045 4.435 4.480 -0.001 0.000 0.264 138 M C 1.734 177.897 176.300 -0.228 0.000 1.063 138 M CA 1.708 56.932 55.300 -0.127 0.000 1.119 138 M CB -0.280 32.273 32.600 -0.079 0.000 1.377 138 M HN 0.575 nan 8.290 nan 0.000 0.415 139 A N 0.034 122.704 122.820 -0.251 0.000 2.015 139 A HA 0.016 4.335 4.320 -0.001 0.000 0.219 139 A C 2.144 179.420 177.584 -0.515 0.000 1.163 139 A CA 1.592 53.370 52.037 -0.432 0.000 0.646 139 A CB -0.821 17.775 19.000 -0.673 0.000 0.806 139 A HN 0.635 nan 8.150 nan 0.000 0.448 140 A N -1.125 121.383 122.820 -0.520 0.000 2.119 140 A HA -0.028 4.291 4.320 -0.001 0.000 0.216 140 A C 1.945 179.110 177.584 -0.698 0.000 1.152 140 A CA 1.010 52.533 52.037 -0.856 0.000 0.708 140 A CB -0.282 18.040 19.000 -1.130 0.000 0.805 140 A HN 0.471 nan 8.150 nan 0.000 0.460 141 Q N -0.006 119.459 119.800 -0.558 0.000 2.135 141 Q HA -0.149 4.190 4.340 -0.001 0.000 0.204 141 Q C 2.019 177.561 176.000 -0.765 0.000 0.981 141 Q CA 2.082 57.502 55.803 -0.638 0.000 0.856 141 Q CB -1.203 27.293 28.738 -0.404 0.000 0.902 141 Q HN 0.672 nan 8.270 nan 0.000 0.425 142 T N 0.830 115.040 114.554 -0.573 0.000 2.720 142 T HA -0.124 4.226 4.350 -0.001 0.000 0.268 142 T C 1.942 176.366 174.700 -0.461 0.000 1.037 142 T CA 1.884 63.707 62.100 -0.463 0.000 1.144 142 T CB -0.382 68.109 68.868 -0.627 0.000 0.864 142 T HN 0.336 nan 8.240 nan 0.000 0.444 143 T N 1.609 115.806 114.554 -0.596 0.000 2.737 143 T HA -0.050 4.299 4.350 -0.001 0.000 0.265 143 T C 1.945 176.133 174.700 -0.852 0.000 1.038 143 T CA 1.234 62.891 62.100 -0.739 0.000 1.144 143 T CB -0.198 68.147 68.868 -0.873 0.000 0.866 143 T HN 0.412 nan 8.240 nan 0.000 0.434 144 K N 0.331 120.262 120.400 -0.781 0.000 2.015 144 K HA -0.260 4.060 4.320 -0.001 0.000 0.216 144 K C 2.256 178.655 176.600 -0.336 0.000 1.052 144 K CA 1.903 57.826 56.287 -0.606 0.000 0.937 144 K CB -0.230 31.948 32.500 -0.538 0.000 0.719 144 K HN 0.416 nan 8.250 nan 0.000 0.446 145 H N 0.263 119.217 119.070 -0.194 0.000 2.352 145 H HA -0.117 4.438 4.556 -0.001 0.000 0.299 145 H C 2.141 177.419 175.328 -0.083 0.000 1.097 145 H CA 1.680 57.663 56.048 -0.108 0.000 1.311 145 H CB -0.279 29.417 29.762 -0.110 0.000 1.377 145 H HN 0.276 nan 8.280 nan 0.000 0.504 146 K N 0.030 120.428 120.400 -0.004 0.000 2.026 146 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 146 K C 1.908 178.589 176.600 0.135 0.000 1.048 146 K CA 1.358 57.670 56.287 0.041 0.000 0.929 146 K CB -0.080 32.433 32.500 0.023 0.000 0.713 146 K HN 0.144 nan 8.250 nan 0.000 0.439 147 W N 1.680 122.829 121.300 -0.252 0.000 2.465 147 W HA -0.022 4.637 4.660 -0.001 0.000 0.268 147 W C 1.626 178.079 176.519 -0.110 0.000 1.242 147 W CA 0.592 57.752 57.345 -0.307 0.000 1.248 147 W CB -0.303 28.707 29.460 -0.751 0.000 1.118 147 W HN 0.286 nan 8.180 nan 0.000 0.587 148 E N -0.224 120.068 120.200 0.154 0.000 2.033 148 E HA -0.058 4.292 4.350 -0.001 0.000 0.189 148 E C 2.342 178.896 176.600 -0.078 0.000 0.979 148 E CA 1.183 57.679 56.400 0.159 0.000 0.802 148 E CB -0.536 29.272 29.700 0.179 0.000 0.763 148 E HN 0.062 nan 8.360 nan 0.000 0.449 149 A N 1.087 123.860 122.820 -0.080 0.000 2.070 149 A HA -0.033 4.287 4.320 -0.001 0.000 0.220 149 A C 2.088 179.513 177.584 -0.265 0.000 1.159 149 A CA 1.519 53.450 52.037 -0.177 0.000 0.656 149 A CB -0.278 18.682 19.000 -0.066 0.000 0.800 149 A HN 0.250 nan 8.150 nan 0.000 0.453 150 A N -1.956 120.766 122.820 -0.163 0.000 2.387 150 A HA 0.410 4.729 4.320 -0.001 0.000 0.234 150 A C 0.479 178.054 177.584 -0.016 0.000 1.253 150 A CA 0.235 52.222 52.037 -0.083 0.000 0.894 150 A CB -0.588 18.392 19.000 -0.033 0.000 0.963 150 A HN 0.665 nan 8.150 nan 0.000 0.508 151 H N -1.792 117.319 119.070 0.069 0.000 2.604 151 H HA -0.149 4.407 4.556 -0.000 0.000 0.321 151 H C 1.010 176.362 175.328 0.040 0.000 1.132 151 H CA 0.244 56.335 56.048 0.072 0.000 1.129 151 H CB -2.012 27.769 29.762 0.032 0.000 1.526 151 H HN 0.201 nan 8.280 nan 0.000 0.415 152 V N -0.379 119.606 119.914 0.118 0.000 2.427 152 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 152 V C 2.541 178.693 176.094 0.096 0.000 1.051 152 V CA 1.992 64.276 62.300 -0.027 0.000 1.048 152 V CB -0.700 30.916 31.823 -0.344 0.000 0.666 152 V HN 0.823 nan 8.190 nan 0.000 0.456 153 A N 0.376 123.379 122.820 0.306 0.000 1.940 153 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 153 A C 2.148 179.733 177.584 0.002 0.000 1.176 153 A CA 1.826 53.928 52.037 0.108 0.000 0.631 153 A CB -0.416 18.536 19.000 -0.080 0.000 0.814 153 A HN 0.613 nan 8.150 nan 0.000 0.446 154 E N -0.296 119.924 120.200 0.034 0.000 2.097 154 E HA -0.281 4.068 4.350 -0.001 0.000 0.196 154 E C 1.978 178.560 176.600 -0.030 0.000 1.000 154 E CA 1.679 58.075 56.400 -0.007 0.000 0.804 154 E CB -0.522 29.178 29.700 -0.001 0.000 0.740 154 E HN 0.708 nan 8.360 nan 0.000 0.454 155 Q N 0.550 120.328 119.800 -0.037 0.000 2.119 155 Q HA 0.029 4.368 4.340 -0.001 0.000 0.201 155 Q C 2.316 178.283 176.000 -0.054 0.000 0.972 155 Q CA 0.703 56.471 55.803 -0.059 0.000 0.847 155 Q CB -0.191 28.487 28.738 -0.100 0.000 0.903 155 Q HN 0.272 nan 8.270 nan 0.000 0.433 156 L N -0.505 120.678 121.223 -0.067 0.000 2.027 156 L HA -0.160 4.179 4.340 -0.001 0.000 0.206 156 L C 2.533 179.412 176.870 0.015 0.000 1.074 156 L CA 1.323 56.138 54.840 -0.041 0.000 0.745 156 L CB -0.317 41.698 42.059 -0.073 0.000 0.898 156 L HN 0.197 nan 8.230 nan 0.000 0.433 157 R N 0.103 120.580 120.500 -0.038 0.000 2.096 157 R HA -0.230 4.110 4.340 -0.001 0.000 0.240 157 R C 2.275 178.523 176.300 -0.086 0.000 1.139 157 R CA 1.703 57.759 56.100 -0.074 0.000 0.952 157 R CB -0.319 29.925 30.300 -0.094 0.000 0.854 157 R HN 0.371 nan 8.270 nan 0.000 0.436 158 A N -0.126 122.665 122.820 -0.048 0.000 1.940 158 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 158 A C 2.010 179.597 177.584 0.005 0.000 1.176 158 A CA 1.525 53.539 52.037 -0.039 0.000 0.631 158 A CB -0.843 18.149 19.000 -0.014 0.000 0.814 158 A HN 0.667 nan 8.150 nan 0.000 0.446 159 Y N 0.475 120.735 120.300 -0.067 0.000 2.153 159 Y HA -0.092 4.458 4.550 0.000 0.000 0.289 159 Y C 1.931 177.834 175.900 0.004 0.000 1.127 159 Y CA 1.773 59.858 58.100 -0.025 0.000 1.131 159 Y CB -0.445 37.981 38.460 -0.056 0.000 0.995 159 Y HN 0.182 nan 8.280 nan 0.000 0.505 160 L N 0.143 121.277 121.223 -0.149 0.000 2.079 160 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 160 L C 2.289 179.035 176.870 -0.206 0.000 1.081 160 L CA 1.853 56.585 54.840 -0.180 0.000 0.752 160 L CB -0.537 41.527 42.059 0.009 0.000 0.896 160 L HN 0.322 nan 8.230 nan 0.000 0.433 161 E N -0.602 119.387 120.200 -0.352 0.000 2.230 161 E HA -0.042 4.307 4.350 -0.001 0.000 0.192 161 E C 1.818 178.241 176.600 -0.295 0.000 0.987 161 E CA 0.698 56.730 56.400 -0.614 0.000 0.841 161 E CB 0.163 29.495 29.700 -0.613 0.000 0.783 161 E HN 0.543 nan 8.360 nan 0.000 0.481 162 G N 0.039 108.735 108.800 -0.172 0.000 2.478 162 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.211 162 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.211 162 G C 1.391 176.274 174.900 -0.029 0.000 1.726 162 G CA 0.444 45.497 45.100 -0.079 0.000 0.725 162 G HN 0.049 nan 8.290 nan 0.000 0.654 163 T N 0.872 115.436 114.554 0.017 0.000 2.597 163 T HA -0.298 4.051 4.350 -0.001 0.000 0.267 163 T C 2.309 177.081 174.700 0.121 0.000 1.053 163 T CA 1.773 63.965 62.100 0.153 0.000 1.165 163 T CB -0.918 68.123 68.868 0.288 0.000 0.863 163 T HN 0.386 nan 8.240 nan 0.000 0.427 164 c N 1.156 119.611 118.600 -0.242 0.000 2.363 164 c HA -0.136 4.434 4.570 -0.001 0.000 0.274 164 c C 2.812 176.932 174.090 0.050 0.000 1.183 164 c CA 1.202 57.395 56.329 -0.226 0.000 1.771 164 c CB -1.318 40.843 42.510 -0.581 0.000 2.059 164 c HN 0.436 nan 8.230 nan 0.000 0.455 165 V N 0.462 120.389 119.914 0.022 0.000 2.358 165 V HA -0.171 3.949 4.120 -0.001 0.000 0.246 165 V C 2.394 178.503 176.094 0.026 0.000 1.047 165 V CA 2.341 64.677 62.300 0.060 0.000 1.035 165 V CB -0.800 31.088 31.823 0.108 0.000 0.658 165 V HN 0.607 nan 8.190 nan 0.000 0.452 166 E N -1.089 119.119 120.200 0.014 0.000 2.085 166 E HA -0.277 4.073 4.350 -0.001 0.000 0.194 166 E C 2.015 178.502 176.600 -0.189 0.000 0.994 166 E CA 1.950 58.301 56.400 -0.081 0.000 0.801 166 E CB -0.207 29.433 29.700 -0.100 0.000 0.743 166 E HN 0.727 nan 8.360 nan 0.000 0.453 167 W N 0.344 121.563 121.300 -0.135 0.000 2.476 167 W HA -0.017 4.643 4.660 -0.000 0.000 0.281 167 W C 2.081 178.333 176.519 -0.444 0.000 1.230 167 W CA -0.041 57.108 57.345 -0.326 0.000 1.287 167 W CB -0.259 29.088 29.460 -0.187 0.000 1.108 167 W HN 0.109 nan 8.180 nan 0.000 0.567 168 L N 1.399 122.659 121.223 0.062 0.000 2.012 168 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 168 L C 2.250 178.993 176.870 -0.213 0.000 1.073 168 L CA 1.987 56.844 54.840 0.029 0.000 0.748 168 L CB -0.924 41.147 42.059 0.020 0.000 0.891 168 L HN -0.046 nan 8.230 nan 0.000 0.431 169 R N -0.758 119.580 120.500 -0.271 0.000 2.081 169 R HA -0.197 4.142 4.340 -0.001 0.000 0.235 169 R C 2.430 178.581 176.300 -0.248 0.000 1.131 169 R CA 1.644 57.531 56.100 -0.356 0.000 0.960 169 R CB -0.537 29.722 30.300 -0.067 0.000 0.856 169 R HN 0.383 nan 8.270 nan 0.000 0.436 170 R N 0.317 120.648 120.500 -0.282 0.000 2.083 170 R HA -0.191 4.149 4.340 -0.001 0.000 0.237 170 R C 1.883 178.056 176.300 -0.212 0.000 1.137 170 R CA 1.668 57.585 56.100 -0.306 0.000 0.951 170 R CB -0.312 29.656 30.300 -0.553 0.000 0.851 170 R HN 0.187 nan 8.270 nan 0.000 0.434 171 Y N 0.739 120.972 120.300 -0.112 0.000 2.181 171 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 171 Y C 2.131 177.718 175.900 -0.521 0.000 1.146 171 Y CA 1.071 59.019 58.100 -0.253 0.000 1.164 171 Y CB -0.669 37.635 38.460 -0.260 0.000 0.982 171 Y HN 0.044 nan 8.280 nan 0.000 0.515 172 L N 0.186 121.207 121.223 -0.336 0.000 2.081 172 L HA -0.255 4.085 4.340 -0.001 0.000 0.212 172 L C 2.338 179.060 176.870 -0.247 0.000 1.080 172 L CA 2.174 56.745 54.840 -0.450 0.000 0.754 172 L CB -0.539 41.061 42.059 -0.766 0.000 0.893 172 L HN 0.429 nan 8.230 nan 0.000 0.433 173 E N -0.962 119.170 120.200 -0.114 0.000 2.190 173 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 173 E C 1.562 178.122 176.600 -0.067 0.000 0.978 173 E CA 0.617 57.006 56.400 -0.019 0.000 0.839 173 E CB -0.360 29.375 29.700 0.058 0.000 0.787 173 E HN 0.553 nan 8.360 nan 0.000 0.473 174 N N 0.967 119.619 118.700 -0.081 0.000 2.166 174 N HA -0.081 4.659 4.740 -0.001 0.000 0.186 174 N C 1.223 176.699 175.510 -0.058 0.000 1.019 174 N CA 1.033 54.082 53.050 -0.002 0.000 0.856 174 N CB -0.025 38.544 38.487 0.136 0.000 0.993 174 N HN 0.237 nan 8.380 nan 0.000 0.426 175 G N 0.766 109.336 108.800 -0.383 0.000 4.098 175 G HA2 0.049 4.009 3.960 -0.001 0.000 0.300 175 G HA3 0.049 4.009 3.960 -0.001 0.000 0.300 175 G C 0.809 175.460 174.900 -0.416 0.000 1.187 175 G CA -0.424 44.303 45.100 -0.622 0.000 0.964 175 G HN 0.111 nan 8.290 nan 0.000 0.559 176 K N 0.906 121.185 120.400 -0.201 0.000 2.015 176 K HA -0.213 4.107 4.320 -0.001 0.000 0.220 176 K C 1.983 178.536 176.600 -0.079 0.000 1.055 176 K CA 1.806 58.031 56.287 -0.104 0.000 0.951 176 K CB -0.003 32.477 32.500 -0.032 0.000 0.725 176 K HN 0.211 nan 8.250 nan 0.000 0.449 177 E N -0.162 120.007 120.200 -0.051 0.000 2.171 177 E HA -0.172 4.178 4.350 -0.001 0.000 0.197 177 E C 1.978 178.557 176.600 -0.035 0.000 0.997 177 E CA 1.716 58.105 56.400 -0.019 0.000 0.810 177 E CB -0.295 29.408 29.700 0.006 0.000 0.738 177 E HN 0.496 nan 8.360 nan 0.000 0.467 178 T N 0.770 115.271 114.554 -0.087 0.000 2.988 178 T HA 0.131 4.480 4.350 -0.001 0.000 0.240 178 T C 2.152 176.767 174.700 -0.142 0.000 1.014 178 T CA 0.199 62.240 62.100 -0.098 0.000 1.155 178 T CB -0.041 68.814 68.868 -0.020 0.000 0.872 178 T HN 0.024 nan 8.240 nan 0.000 0.440 179 L N 0.852 121.953 121.223 -0.203 0.000 2.179 179 L HA 0.113 4.453 4.340 -0.001 0.000 0.208 179 L C 1.871 178.766 176.870 0.042 0.000 1.096 179 L CA 0.986 55.760 54.840 -0.111 0.000 0.779 179 L CB -0.462 41.402 42.059 -0.326 0.000 0.922 179 L HN 0.193 nan 8.230 nan 0.000 0.443 180 Q N 1.476 121.279 119.800 0.006 0.000 2.297 180 Q HA 0.104 4.443 4.340 -0.001 0.000 0.265 180 Q C -0.017 176.069 176.000 0.143 0.000 0.904 180 Q CA -0.122 55.751 55.803 0.116 0.000 0.969 180 Q CB 0.115 28.910 28.738 0.095 0.000 1.115 180 Q HN 0.449 nan 8.270 nan 0.000 0.433 181 R N -0.596 120.002 120.500 0.163 0.000 2.892 181 R HA 0.621 4.960 4.340 -0.001 0.000 0.265 181 R C -0.864 175.608 176.300 0.285 0.000 1.025 181 R CA -0.519 55.680 56.100 0.166 0.000 0.982 181 R CB 1.496 31.848 30.300 0.087 0.000 1.185 181 R HN -0.050 nan 8.270 nan 0.000 0.484 182 T N -0.813 113.899 114.554 0.262 0.000 2.937 182 T HA 0.300 4.649 4.350 -0.001 0.000 0.297 182 T C -1.279 173.600 174.700 0.299 0.000 0.991 182 T CA -1.010 61.297 62.100 0.345 0.000 0.990 182 T CB 1.494 70.529 68.868 0.279 0.000 0.991 182 T HN 0.490 nan 8.240 nan 0.000 0.440 183 D N 2.877 123.494 120.400 0.362 0.000 2.359 183 D HA 0.553 5.193 4.640 -0.001 0.000 0.230 183 D C 0.518 176.930 176.300 0.186 0.000 1.118 183 D CA -0.092 54.056 54.000 0.248 0.000 0.844 183 D CB 1.292 42.233 40.800 0.234 0.000 1.059 183 D HN 0.932 nan 8.370 nan 0.000 0.493 184 A N 4.007 126.901 122.820 0.123 0.000 2.483 184 A HA 0.388 4.707 4.320 -0.001 0.000 0.238 184 A C -2.166 175.418 177.584 0.001 0.000 1.070 184 A CA -0.872 51.183 52.037 0.031 0.000 0.770 184 A CB -0.107 18.936 19.000 0.072 0.000 1.008 184 A HN 0.303 nan 8.150 nan 0.000 0.497 185 P HA 0.263 nan 4.420 nan 0.000 0.276 185 P C -0.870 176.484 177.300 0.090 0.000 1.235 185 P CA -0.144 62.971 63.100 0.025 0.000 0.772 185 P CB 0.456 32.054 31.700 -0.171 0.000 0.871 186 K N 2.102 122.600 120.400 0.163 0.000 2.316 186 K HA 0.357 4.676 4.320 -0.001 0.000 0.289 186 K C 0.520 177.249 176.600 0.215 0.000 1.070 186 K CA 0.002 56.383 56.287 0.156 0.000 0.928 186 K CB -0.197 32.390 32.500 0.145 0.000 1.039 186 K HN 0.475 nan 8.250 nan 0.000 0.480 187 T N 0.581 115.246 114.554 0.186 0.000 2.950 187 T HA 0.672 5.021 4.350 -0.001 0.000 0.288 187 T C -0.538 174.347 174.700 0.308 0.000 1.035 187 T CA -0.841 61.388 62.100 0.215 0.000 1.028 187 T CB 1.332 70.262 68.868 0.103 0.000 1.109 187 T HN 0.783 nan 8.240 nan 0.000 0.514 188 H N 0.139 119.330 119.070 0.201 0.000 2.961 188 H HA 0.353 4.908 4.556 -0.001 0.000 0.278 188 H C -2.227 173.294 175.328 0.322 0.000 1.338 188 H CA -0.957 55.211 56.048 0.200 0.000 1.373 188 H CB 1.022 30.867 29.762 0.138 0.000 1.915 188 H HN 0.859 nan 8.280 nan 0.000 0.500 189 M N 2.464 122.247 119.600 0.306 0.000 2.528 189 M HA 0.452 4.931 4.480 -0.001 0.000 0.321 189 M C -0.943 175.694 176.300 0.562 0.000 1.153 189 M CA -0.485 55.041 55.300 0.377 0.000 0.951 189 M CB 2.085 34.957 32.600 0.454 0.000 1.705 189 M HN 0.876 nan 8.290 nan 0.000 0.451 190 T N -0.171 114.652 114.554 0.448 0.000 2.876 190 T HA 0.476 4.825 4.350 -0.001 0.000 0.289 190 T C -1.146 173.574 174.700 0.032 0.000 1.014 190 T CA -0.725 61.598 62.100 0.371 0.000 0.986 190 T CB 1.487 70.552 68.868 0.327 0.000 1.021 190 T HN 0.788 nan 8.240 nan 0.000 0.458 191 H N 1.561 120.395 119.070 -0.394 0.000 2.524 191 H HA 0.588 5.144 4.556 -0.001 0.000 0.353 191 H C -1.680 173.488 175.328 -0.267 0.000 1.136 191 H CA -0.356 55.294 56.048 -0.662 0.000 1.193 191 H CB 2.003 30.790 29.762 -1.627 0.000 1.558 191 H HN 1.006 nan 8.280 nan 0.000 0.515 192 H N 1.988 120.543 119.070 -0.858 0.000 3.038 192 H HA 0.508 5.063 4.556 -0.001 0.000 0.362 192 H C -1.394 173.588 175.328 -0.576 0.000 1.167 192 H CA -0.136 55.613 56.048 -0.499 0.000 1.197 192 H CB 1.573 31.177 29.762 -0.263 0.000 1.840 192 H HN 0.827 nan 8.280 nan 0.000 0.540 193 A N 3.264 125.682 122.820 -0.671 0.000 2.409 193 A HA 0.345 4.664 4.320 -0.001 0.000 0.262 193 A C 0.487 177.972 177.584 -0.165 0.000 1.113 193 A CA -0.204 51.607 52.037 -0.377 0.000 0.790 193 A CB 0.283 19.101 19.000 -0.304 0.000 1.046 193 A HN 0.577 nan 8.150 nan 0.000 0.496 194 V N 2.209 122.016 119.914 -0.178 0.000 2.825 194 V HA 0.064 4.183 4.120 -0.001 0.000 0.246 194 V C 1.256 177.256 176.094 -0.157 0.000 1.068 194 V CA 1.871 64.088 62.300 -0.137 0.000 1.088 194 V CB -0.747 30.968 31.823 -0.181 0.000 0.733 194 V HN 1.139 nan 8.190 nan 0.000 0.468 195 S N -2.137 113.433 115.700 -0.217 0.000 2.930 195 S HA 0.239 4.708 4.470 -0.001 0.000 0.306 195 S C 0.033 174.528 174.600 -0.174 0.000 1.238 195 S CA -0.201 57.871 58.200 -0.213 0.000 1.000 195 S CB 0.881 63.869 63.200 -0.353 0.000 1.342 195 S HN 0.030 nan 8.310 nan 0.000 0.575 196 D N 1.011 121.359 120.400 -0.087 0.000 2.269 196 D HA 0.028 4.668 4.640 -0.001 0.000 0.208 196 D C 1.244 177.579 176.300 0.058 0.000 0.963 196 D CA 1.577 55.594 54.000 0.029 0.000 0.864 196 D CB -0.233 40.643 40.800 0.127 0.000 0.936 196 D HN 0.754 nan 8.370 nan 0.000 0.505 197 H N -1.643 117.408 119.070 -0.032 0.000 3.058 197 H HA 0.428 4.983 4.556 -0.001 0.000 0.266 197 H C 0.065 175.368 175.328 -0.043 0.000 1.135 197 H CA -0.185 55.846 56.048 -0.028 0.000 1.174 197 H CB 0.979 30.729 29.762 -0.021 0.000 1.581 197 H HN -0.006 nan 8.280 nan 0.000 0.553 198 E N 0.703 120.705 120.200 -0.330 0.000 2.369 198 E HA 0.767 5.116 4.350 -0.001 0.000 0.270 198 E C -1.244 175.207 176.600 -0.247 0.000 0.909 198 E CA -1.163 55.082 56.400 -0.257 0.000 0.775 198 E CB 2.953 32.471 29.700 -0.302 0.000 1.270 198 E HN 0.355 nan 8.360 nan 0.000 0.445 199 A N 0.725 123.385 122.820 -0.267 0.000 2.594 199 A HA 0.612 4.931 4.320 -0.001 0.000 0.295 199 A C -0.915 176.416 177.584 -0.420 0.000 1.071 199 A CA -0.827 50.984 52.037 -0.376 0.000 0.685 199 A CB 1.621 20.363 19.000 -0.429 0.000 1.285 199 A HN 0.512 nan 8.150 nan 0.000 0.405 200 T N 0.228 114.513 114.554 -0.448 0.000 2.795 200 T HA 0.668 5.017 4.350 -0.001 0.000 0.282 200 T C -0.478 173.952 174.700 -0.451 0.000 0.980 200 T CA -0.401 61.456 62.100 -0.405 0.000 1.012 200 T CB 0.580 69.273 68.868 -0.292 0.000 0.936 200 T HN 0.467 nan 8.240 nan 0.000 0.457 201 L N 3.133 124.085 121.223 -0.450 0.000 2.280 201 L HA 0.549 4.889 4.340 -0.001 0.000 0.287 201 L C 0.454 177.259 176.870 -0.109 0.000 1.023 201 L CA -0.814 53.842 54.840 -0.307 0.000 0.819 201 L CB 1.410 43.224 42.059 -0.407 0.000 1.212 201 L HN 0.603 nan 8.230 nan 0.000 0.420 202 R N 2.856 123.369 120.500 0.023 0.000 2.338 202 R HA 0.469 4.808 4.340 -0.001 0.000 0.317 202 R C -1.165 175.234 176.300 0.164 0.000 0.968 202 R CA -0.417 55.704 56.100 0.035 0.000 0.849 202 R CB 1.512 31.669 30.300 -0.239 0.000 1.128 202 R HN 0.679 nan 8.270 nan 0.000 0.448 203 c N 6.325 125.040 118.600 0.191 0.000 2.295 203 c HA 0.567 5.137 4.570 -0.001 0.000 0.331 203 c C -1.059 172.965 174.090 -0.110 0.000 1.280 203 c CA -0.643 55.723 56.329 0.061 0.000 1.746 203 c CB -0.386 42.058 42.510 -0.111 0.000 2.328 203 c HN 0.909 nan 8.230 nan 0.000 0.521 204 W N 4.011 125.266 121.300 -0.075 0.000 2.551 204 W HA 0.639 5.299 4.660 -0.001 0.000 0.330 204 W C -0.101 176.452 176.519 0.056 0.000 1.063 204 W CA -0.376 56.961 57.345 -0.013 0.000 1.222 204 W CB 1.646 30.940 29.460 -0.275 0.000 1.349 204 W HN 0.919 nan 8.180 nan 0.000 0.536 205 A N 4.273 127.351 122.820 0.429 0.000 2.357 205 A HA 0.850 5.169 4.320 -0.001 0.000 0.295 205 A C -1.519 176.435 177.584 0.616 0.000 1.121 205 A CA -0.559 51.685 52.037 0.345 0.000 0.742 205 A CB 0.595 19.619 19.000 0.039 0.000 1.181 205 A HN 0.661 nan 8.150 nan 0.000 0.454 206 L N 1.063 122.606 121.223 0.533 0.000 2.371 206 L HA 0.585 4.924 4.340 -0.001 0.000 0.262 206 L C 0.571 177.644 176.870 0.339 0.000 1.006 206 L CA -0.907 54.194 54.840 0.435 0.000 0.818 206 L CB 2.116 44.359 42.059 0.307 0.000 1.354 206 L HN 0.836 nan 8.230 nan 0.000 0.415 207 S N 1.025 116.810 115.700 0.142 0.000 3.682 207 S HA -0.202 4.267 4.470 -0.001 0.000 0.354 207 S C -0.381 174.299 174.600 0.133 0.000 1.034 207 S CA 0.865 59.108 58.200 0.072 0.000 1.084 207 S CB -1.733 61.519 63.200 0.086 0.000 0.903 207 S HN 0.551 nan 8.310 nan 0.000 0.470 208 F N -0.877 119.153 119.950 0.133 0.000 2.470 208 F HA 0.870 5.396 4.527 -0.001 0.000 0.329 208 F C -0.481 175.535 175.800 0.360 0.000 1.072 208 F CA -1.514 56.529 58.000 0.071 0.000 0.989 208 F CB 0.842 39.688 39.000 -0.257 0.000 1.193 208 F HN 0.080 nan 8.300 nan 0.000 0.481 209 Y N 2.810 123.370 120.300 0.433 0.000 2.479 209 Y HA 0.549 5.098 4.550 -0.001 0.000 0.338 209 Y C -2.928 173.281 175.900 0.515 0.000 1.055 209 Y CA -2.371 56.011 58.100 0.469 0.000 1.023 209 Y CB 2.501 41.155 38.460 0.323 0.000 1.287 209 Y HN 0.443 nan 8.280 nan 0.000 0.447 210 P HA 0.276 nan 4.420 nan 0.000 0.302 210 P C -0.205 177.006 177.300 -0.150 0.000 1.301 210 P CA 0.509 63.149 63.100 -0.766 0.000 0.745 210 P CB 0.691 31.998 31.700 -0.654 0.000 1.331 211 A N -1.347 121.162 122.820 -0.518 0.000 1.970 211 A HA -0.052 4.268 4.320 -0.001 0.000 0.216 211 A C 1.041 178.583 177.584 -0.070 0.000 1.170 211 A CA 0.922 52.631 52.037 -0.546 0.000 0.645 211 A CB -1.143 17.147 19.000 -1.183 0.000 0.816 211 A HN 0.505 nan 8.150 nan 0.000 0.447 212 E N 0.268 120.369 120.200 -0.166 0.000 2.406 212 E HA 0.368 4.717 4.350 -0.001 0.000 0.258 212 E C -0.626 175.900 176.600 -0.124 0.000 1.043 212 E CA 0.461 56.773 56.400 -0.147 0.000 0.929 212 E CB -0.182 29.403 29.700 -0.191 0.000 0.969 212 E HN 0.423 nan 8.360 nan 0.000 0.462 213 I N 2.999 123.513 120.570 -0.094 0.000 2.908 213 I HA 0.397 4.566 4.170 -0.001 0.000 0.300 213 I C -1.322 174.723 176.117 -0.120 0.000 1.385 213 I CA -0.447 60.780 61.300 -0.123 0.000 1.004 213 I CB 2.163 39.997 38.000 -0.277 0.000 1.309 213 I HN 0.605 nan 8.210 nan 0.000 0.449 214 T N 4.527 119.011 114.554 -0.116 0.000 2.812 214 T HA 0.649 4.999 4.350 -0.001 0.000 0.282 214 T C -0.899 173.739 174.700 -0.103 0.000 0.990 214 T CA -0.647 61.396 62.100 -0.095 0.000 0.960 214 T CB 1.370 70.193 68.868 -0.074 0.000 0.948 214 T HN 0.385 nan 8.240 nan 0.000 0.438 215 L N 3.826 124.989 121.223 -0.100 0.000 2.342 215 L HA 0.618 4.957 4.340 -0.001 0.000 0.276 215 L C 0.260 177.077 176.870 -0.089 0.000 0.997 215 L CA -0.646 54.123 54.840 -0.120 0.000 0.838 215 L CB 1.826 43.809 42.059 -0.126 0.000 1.224 215 L HN 1.028 nan 8.230 nan 0.000 0.416 216 T N -1.927 112.571 114.554 -0.094 0.000 2.907 216 T HA 0.573 4.923 4.350 -0.001 0.000 0.292 216 T C -1.049 173.629 174.700 -0.036 0.000 1.043 216 T CA -0.654 61.439 62.100 -0.012 0.000 1.003 216 T CB 1.556 70.434 68.868 0.016 0.000 1.084 216 T HN 0.333 nan 8.240 nan 0.000 0.483 217 W N 0.824 122.200 121.300 0.127 0.000 2.570 217 W HA 0.607 5.266 4.660 -0.001 0.000 0.337 217 W C 0.068 176.694 176.519 0.178 0.000 1.067 217 W CA -0.581 56.872 57.345 0.179 0.000 1.229 217 W CB 1.891 31.452 29.460 0.168 0.000 1.355 217 W HN 0.634 nan 8.180 nan 0.000 0.555 218 Q N 2.515 122.647 119.800 0.554 0.000 2.305 218 Q HA 0.366 4.705 4.340 -0.001 0.000 0.271 218 Q C -0.915 175.180 176.000 0.158 0.000 1.046 218 Q CA -1.200 54.782 55.803 0.298 0.000 0.798 218 Q CB 3.011 31.897 28.738 0.247 0.000 1.286 218 Q HN 0.377 nan 8.270 nan 0.000 0.435 219 R N 2.353 122.804 120.500 -0.083 0.000 2.265 219 R HA 0.155 4.495 4.340 -0.001 0.000 0.328 219 R C -0.756 175.443 176.300 -0.168 0.000 0.969 219 R CA 0.008 55.875 56.100 -0.388 0.000 0.832 219 R CB 0.474 30.378 30.300 -0.660 0.000 1.139 219 R HN 0.669 nan 8.270 nan 0.000 0.457 220 D N 3.196 123.531 120.400 -0.109 0.000 3.059 220 D HA -0.201 4.439 4.640 -0.001 0.000 0.213 220 D C 0.530 176.826 176.300 -0.008 0.000 1.144 220 D CA 1.973 55.949 54.000 -0.040 0.000 0.975 220 D CB -0.965 39.803 40.800 -0.052 0.000 1.125 220 D HN 1.015 nan 8.370 nan 0.000 0.412 221 G N -0.050 108.755 108.800 0.008 0.000 2.145 221 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.145 221 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.145 221 G C -0.286 174.606 174.900 -0.014 0.000 1.017 221 G CA 0.026 45.130 45.100 0.008 0.000 0.682 221 G HN 0.376 nan 8.290 nan 0.000 0.504 222 E N 0.890 121.086 120.200 -0.006 0.000 2.248 222 E HA 0.363 4.712 4.350 -0.001 0.000 0.267 222 E C -0.880 175.734 176.600 0.024 0.000 0.877 222 E CA -1.086 55.311 56.400 -0.005 0.000 0.759 222 E CB 1.592 31.285 29.700 -0.010 0.000 1.182 222 E HN 0.201 nan 8.360 nan 0.000 0.418 223 D N 2.245 122.658 120.400 0.022 0.000 2.443 223 D HA -0.017 4.622 4.640 -0.001 0.000 0.234 223 D C 0.058 176.406 176.300 0.080 0.000 1.172 223 D CA 0.657 54.690 54.000 0.055 0.000 0.878 223 D CB 0.787 41.604 40.800 0.028 0.000 1.204 223 D HN 0.236 nan 8.370 nan 0.000 0.453 224 Q N 0.089 119.966 119.800 0.127 0.000 2.495 224 Q HA 0.607 4.947 4.340 -0.001 0.000 0.283 224 Q C -0.296 175.766 176.000 0.104 0.000 1.097 224 Q CA -0.601 55.281 55.803 0.132 0.000 0.836 224 Q CB 2.358 31.223 28.738 0.212 0.000 1.426 224 Q HN 0.405 nan 8.270 nan 0.000 0.459 229 E N 3.547 123.795 120.200 0.081 0.000 2.216 229 E HA 0.565 4.914 4.350 -0.001 0.000 0.260 229 E C -1.202 175.397 176.600 -0.003 0.000 0.880 229 E CA -0.612 55.825 56.400 0.061 0.000 0.765 229 E CB 0.989 30.767 29.700 0.129 0.000 1.174 229 E HN 0.478 nan 8.360 nan 0.000 0.417 230 L N 5.461 126.621 121.223 -0.104 0.000 2.272 230 L HA 0.403 4.742 4.340 -0.001 0.000 0.289 230 L C -0.050 176.590 176.870 -0.384 0.000 1.032 230 L CA -0.971 53.729 54.840 -0.233 0.000 0.810 230 L CB 1.529 43.508 42.059 -0.133 0.000 1.205 230 L HN 0.433 nan 8.230 nan 0.000 0.422 231 V N 0.531 120.021 119.914 -0.708 0.000 2.904 231 V HA 0.348 4.467 4.120 -0.001 0.000 0.305 231 V C 0.244 176.116 176.094 -0.371 0.000 1.067 231 V CA -0.950 60.968 62.300 -0.636 0.000 1.044 231 V CB 1.354 32.553 31.823 -1.041 0.000 1.050 231 V HN 0.769 nan 8.190 nan 0.000 0.475 232 E N 1.135 121.196 120.200 -0.232 0.000 2.360 232 E HA 0.126 4.476 4.350 -0.001 0.000 0.269 232 E C -0.269 176.277 176.600 -0.091 0.000 1.022 232 E CA -0.330 55.992 56.400 -0.131 0.000 0.887 232 E CB 0.760 30.410 29.700 -0.084 0.000 0.990 232 E HN 0.856 nan 8.360 nan 0.000 0.426 233 T N 5.414 119.949 114.554 -0.032 0.000 2.867 233 T HA 0.047 4.397 4.350 -0.001 0.000 0.297 233 T C 0.219 174.994 174.700 0.125 0.000 0.989 233 T CA 0.196 62.340 62.100 0.073 0.000 1.159 233 T CB 0.048 68.980 68.868 0.107 0.000 0.928 233 T HN 0.416 nan 8.240 nan 0.000 0.538 234 R N 3.148 123.746 120.500 0.165 0.000 2.778 234 R HA 0.675 5.014 4.340 -0.001 0.000 0.277 234 R C -3.289 173.101 176.300 0.150 0.000 0.977 234 R CA -2.557 53.631 56.100 0.147 0.000 0.950 234 R CB 1.061 31.419 30.300 0.098 0.000 1.165 234 R HN 0.238 nan 8.270 nan 0.000 0.474 235 P HA 0.204 nan 4.420 nan 0.000 0.290 235 P C -0.281 176.906 177.300 -0.189 0.000 1.276 235 P CA -0.469 62.477 63.100 -0.257 0.000 0.808 235 P CB 1.759 33.329 31.700 -0.218 0.000 0.966 236 A N 2.961 125.626 122.820 -0.257 0.000 2.067 236 A HA 0.308 4.627 4.320 -0.001 0.000 0.217 236 A C 1.673 179.184 177.584 -0.123 0.000 1.156 236 A CA 1.468 53.423 52.037 -0.137 0.000 0.683 236 A CB -1.362 17.563 19.000 -0.126 0.000 0.808 236 A HN 0.697 nan 8.150 nan 0.000 0.455 237 G N -0.079 108.618 108.800 -0.170 0.000 2.213 237 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.226 237 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.226 237 G C 0.383 175.214 174.900 -0.115 0.000 0.992 237 G CA 0.797 45.823 45.100 -0.123 0.000 0.632 237 G HN 0.809 nan 8.290 nan 0.000 0.511 238 D N -0.101 120.223 120.400 -0.127 0.000 2.402 238 D HA 0.447 5.087 4.640 -0.001 0.000 0.216 238 D C 1.637 177.872 176.300 -0.109 0.000 1.128 238 D CA 0.509 54.451 54.000 -0.096 0.000 0.833 238 D CB -0.212 40.545 40.800 -0.071 0.000 0.971 238 D HN 1.608 nan 8.370 nan 0.000 0.503 239 G N -0.095 108.605 108.800 -0.166 0.000 2.163 239 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.213 239 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.213 239 G C 0.402 175.212 174.900 -0.150 0.000 0.991 239 G CA 0.273 45.283 45.100 -0.149 0.000 0.653 239 G HN 0.771 nan 8.290 nan 0.000 0.518 240 T N -1.756 112.640 114.554 -0.263 0.000 2.905 240 T HA 0.851 5.200 4.350 -0.001 0.000 0.283 240 T C -0.347 173.973 174.700 -0.633 0.000 1.031 240 T CA -0.954 61.020 62.100 -0.211 0.000 1.002 240 T CB 2.378 71.191 68.868 -0.093 0.000 1.200 240 T HN 0.436 nan 8.240 nan 0.000 0.560 241 F N -0.351 119.307 119.950 -0.486 0.000 2.620 241 F HA 0.634 5.161 4.527 -0.001 0.000 0.320 241 F C 0.212 175.506 175.800 -0.843 0.000 1.069 241 F CA -1.035 56.590 58.000 -0.625 0.000 0.953 241 F CB 2.490 41.124 39.000 -0.610 0.000 1.322 241 F HN 0.554 nan 8.300 nan 0.000 0.479 242 Q N 0.998 120.763 119.800 -0.058 0.000 2.451 242 Q HA 0.688 5.028 4.340 -0.001 0.000 0.281 242 Q C -1.486 174.763 176.000 0.416 0.000 1.099 242 Q CA -1.365 54.603 55.803 0.275 0.000 0.806 242 Q CB 3.729 32.644 28.738 0.295 0.000 1.419 242 Q HN 0.528 nan 8.270 nan 0.000 0.427 243 K N 1.334 122.010 120.400 0.460 0.000 2.610 243 K HA 0.321 4.641 4.320 -0.001 0.000 0.267 243 K C -2.129 174.508 176.600 0.062 0.000 0.943 243 K CA -0.532 55.852 56.287 0.162 0.000 0.862 243 K CB 1.511 34.121 32.500 0.184 0.000 1.376 243 K HN 0.768 nan 8.250 nan 0.000 0.412 244 W N 1.580 122.739 121.300 -0.236 0.000 3.033 244 W HA 0.835 5.495 4.660 -0.001 0.000 0.336 244 W C -1.812 174.534 176.519 -0.288 0.000 1.173 244 W CA -1.079 55.966 57.345 -0.499 0.000 1.185 244 W CB 1.467 30.119 29.460 -1.346 0.000 1.425 244 W HN 0.661 nan 8.180 nan 0.000 0.536 245 A N 1.582 124.554 122.820 0.253 0.000 2.356 245 A HA 0.846 5.165 4.320 -0.001 0.000 0.310 245 A C -1.219 176.739 177.584 0.624 0.000 1.075 245 A CA -0.624 51.627 52.037 0.356 0.000 0.746 245 A CB 1.251 20.386 19.000 0.226 0.000 1.221 245 A HN 1.157 nan 8.150 nan 0.000 0.443 246 A N 1.045 124.168 122.820 0.505 0.000 2.350 246 A HA 0.907 5.227 4.320 -0.001 0.000 0.324 246 A C -0.349 177.163 177.584 -0.120 0.000 1.118 246 A CA 0.067 52.221 52.037 0.195 0.000 0.783 246 A CB 1.134 20.212 19.000 0.130 0.000 1.236 246 A HN 2.382 nan 8.150 nan 0.000 0.457 247 V N 1.403 121.001 119.914 -0.527 0.000 2.735 247 V HA 0.712 4.831 4.120 -0.001 0.000 0.310 247 V C -0.399 175.374 176.094 -0.534 0.000 1.061 247 V CA -0.915 61.005 62.300 -0.632 0.000 0.913 247 V CB 2.047 33.199 31.823 -1.119 0.000 1.005 247 V HN 0.715 nan 8.190 nan 0.000 0.428 248 V N 5.153 124.842 119.914 -0.376 0.000 2.407 248 V HA 0.694 4.813 4.120 -0.001 0.000 0.278 248 V C 0.197 176.072 176.094 -0.366 0.000 1.037 248 V CA -0.452 61.648 62.300 -0.332 0.000 0.900 248 V CB 1.112 32.812 31.823 -0.206 0.000 0.983 248 V HN 1.310 nan 8.190 nan 0.000 0.459 249 V N 3.649 123.313 119.914 -0.417 0.000 2.823 249 V HA 0.767 4.886 4.120 -0.001 0.000 0.312 249 V C -2.747 173.230 176.094 -0.195 0.000 1.072 249 V CA -2.734 59.327 62.300 -0.398 0.000 0.937 249 V CB 2.281 33.632 31.823 -0.786 0.000 1.013 249 V HN 0.650 nan 8.190 nan 0.000 0.430 250 P HA 0.191 nan 4.420 nan 0.000 0.271 250 P C 0.029 177.329 177.300 0.000 0.000 1.220 250 P CA 0.309 63.407 63.100 -0.003 0.000 0.768 250 P CB 0.759 32.491 31.700 0.053 0.000 0.848 251 S N 2.272 117.974 115.700 0.003 0.000 2.596 251 S HA 0.293 4.763 4.470 -0.001 0.000 0.298 251 S C 1.582 176.206 174.600 0.041 0.000 1.255 251 S CA 1.139 59.351 58.200 0.019 0.000 1.083 251 S CB -0.676 62.536 63.200 0.020 0.000 0.837 251 S HN 0.903 nan 8.310 nan 0.000 0.499 252 G N 3.067 111.895 108.800 0.046 0.000 2.179 252 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.220 252 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.220 252 G C 0.251 175.200 174.900 0.081 0.000 0.990 252 G CA -0.041 45.093 45.100 0.057 0.000 0.646 252 G HN 0.645 nan 8.290 nan 0.000 0.517 253 Q N -0.491 119.369 119.800 0.101 0.000 2.155 253 Q HA 0.309 4.648 4.340 -0.001 0.000 0.220 253 Q C 1.586 177.732 176.000 0.244 0.000 0.819 253 Q CA 0.038 55.939 55.803 0.163 0.000 1.032 253 Q CB 0.457 29.312 28.738 0.194 0.000 1.151 253 Q HN 0.492 nan 8.270 nan 0.000 0.487 254 E N 1.731 122.030 120.200 0.165 0.000 2.070 254 E HA -0.260 4.089 4.350 -0.001 0.000 0.197 254 E C 2.026 178.818 176.600 0.321 0.000 1.004 254 E CA 1.619 58.128 56.400 0.183 0.000 0.805 254 E CB 0.022 29.785 29.700 0.105 0.000 0.744 254 E HN 0.355 nan 8.360 nan 0.000 0.451 255 Q N 0.872 120.831 119.800 0.265 0.000 2.291 255 Q HA -0.170 4.169 4.340 -0.001 0.000 0.206 255 Q C 1.458 177.592 176.000 0.223 0.000 0.976 255 Q CA 1.269 57.215 55.803 0.238 0.000 0.875 255 Q CB -0.285 28.551 28.738 0.163 0.000 0.927 255 Q HN 0.320 nan 8.270 nan 0.000 0.450 256 R N -0.526 120.111 120.500 0.228 0.000 2.280 256 R HA 0.069 4.409 4.340 -0.001 0.000 0.207 256 R C -0.003 176.322 176.300 0.041 0.000 1.043 256 R CA 0.274 56.433 56.100 0.099 0.000 1.006 256 R CB -0.021 30.285 30.300 0.010 0.000 0.885 256 R HN 0.236 nan 8.270 nan 0.000 0.467 257 Y N 0.608 121.019 120.300 0.184 0.000 2.387 257 Y HA 0.224 4.773 4.550 -0.001 0.000 0.330 257 Y C 0.600 176.736 175.900 0.393 0.000 1.133 257 Y CA -0.561 57.714 58.100 0.292 0.000 1.152 257 Y CB 1.924 40.510 38.460 0.210 0.000 1.215 257 Y HN -0.124 nan 8.280 nan 0.000 0.466 258 T N -1.038 113.859 114.554 0.571 0.000 2.971 258 T HA 0.368 4.718 4.350 -0.001 0.000 0.304 258 T C -1.062 173.522 174.700 -0.194 0.000 1.038 258 T CA -0.841 61.366 62.100 0.179 0.000 1.007 258 T CB 0.575 69.448 68.868 0.008 0.000 1.055 258 T HN 0.810 nan 8.240 nan 0.000 0.451 259 c N 4.674 122.850 118.600 -0.706 0.000 2.452 259 c HA 0.568 5.137 4.570 -0.001 0.000 0.379 259 c C -0.231 173.406 174.090 -0.755 0.000 1.275 259 c CA -0.228 55.442 56.329 -1.098 0.000 2.056 259 c CB -0.843 40.947 42.510 -1.201 0.000 2.506 259 c HN 0.981 nan 8.230 nan 0.000 0.560 260 H N 4.510 123.367 119.070 -0.356 0.000 2.589 260 H HA 0.478 5.033 4.556 -0.001 0.000 0.335 260 H C -0.784 174.437 175.328 -0.179 0.000 1.019 260 H CA -0.272 55.661 56.048 -0.192 0.000 1.213 260 H CB 1.692 31.381 29.762 -0.123 0.000 1.472 260 H HN 0.529 nan 8.280 nan 0.000 0.508 261 V N 3.448 123.329 119.914 -0.055 0.000 2.459 261 V HA 0.213 4.332 4.120 -0.001 0.000 0.295 261 V C -0.053 176.021 176.094 -0.033 0.000 1.029 261 V CA -0.752 61.504 62.300 -0.074 0.000 0.874 261 V CB 1.846 33.614 31.823 -0.093 0.000 0.985 261 V HN 0.623 nan 8.190 nan 0.000 0.438 262 Q N 3.299 123.074 119.800 -0.041 0.000 2.323 262 Q HA 0.648 4.987 4.340 -0.001 0.000 0.271 262 Q C -1.332 174.670 176.000 0.003 0.000 1.048 262 Q CA -0.476 55.317 55.803 -0.016 0.000 0.792 262 Q CB 1.797 30.518 28.738 -0.029 0.000 1.280 262 Q HN 0.956 nan 8.270 nan 0.000 0.441 263 H N 0.725 119.743 119.070 -0.087 0.000 3.085 263 H HA 0.237 4.792 4.556 -0.001 0.000 0.356 263 H C -0.193 175.116 175.328 -0.033 0.000 1.178 263 H CA -0.235 55.761 56.048 -0.088 0.000 1.214 263 H CB 1.403 31.090 29.762 -0.125 0.000 1.881 263 H HN 0.787 nan 8.280 nan 0.000 0.538 264 E N 2.061 122.061 120.200 -0.334 0.000 2.463 264 E HA -0.064 4.286 4.350 -0.001 0.000 0.201 264 E C 1.215 177.863 176.600 0.079 0.000 1.045 264 E CA 0.903 57.229 56.400 -0.123 0.000 0.872 264 E CB 0.155 29.742 29.700 -0.188 0.000 0.797 264 E HN 0.643 nan 8.360 nan 0.000 0.538 265 G N 1.045 110.062 108.800 0.362 0.000 2.985 265 G HA2 0.132 4.092 3.960 -0.001 0.000 0.209 265 G HA3 0.132 4.092 3.960 -0.001 0.000 0.209 265 G C 0.455 175.470 174.900 0.192 0.000 1.165 265 G CA -0.296 44.999 45.100 0.324 0.000 0.776 265 G HN 0.055 nan 8.290 nan 0.000 0.541 266 L N 0.504 121.823 121.223 0.161 0.000 2.295 266 L HA 0.317 4.656 4.340 -0.001 0.000 0.285 266 L C -1.248 175.660 176.870 0.063 0.000 1.035 266 L CA -1.918 52.979 54.840 0.094 0.000 0.806 266 L CB 2.073 44.178 42.059 0.078 0.000 1.214 266 L HN -0.108 nan 8.230 nan 0.000 0.426 267 P HA -0.149 nan 4.420 nan 0.000 0.214 267 P C -0.657 176.660 177.300 0.028 0.000 1.163 267 P CA 1.419 64.541 63.100 0.036 0.000 0.889 267 P CB 0.158 31.877 31.700 0.032 0.000 0.790 268 K N -2.770 117.647 120.400 0.028 0.000 2.482 268 K HA 0.602 4.922 4.320 -0.001 0.000 0.257 268 K C -3.114 173.501 176.600 0.025 0.000 0.969 268 K CA -2.509 53.791 56.287 0.022 0.000 0.842 268 K CB 0.726 33.238 32.500 0.020 0.000 1.359 268 K HN -0.332 nan 8.250 nan 0.000 0.441 269 P HA 0.012 nan 4.420 nan 0.000 0.266 269 P C -0.890 176.428 177.300 0.030 0.000 1.195 269 P CA -0.067 63.049 63.100 0.027 0.000 0.768 269 P CB 0.374 32.092 31.700 0.031 0.000 0.838 270 L N 2.104 123.336 121.223 0.015 0.000 2.357 270 L HA 0.400 4.739 4.340 -0.001 0.000 0.273 270 L C 0.470 177.319 176.870 -0.036 0.000 1.080 270 L CA -0.087 54.749 54.840 -0.005 0.000 0.803 270 L CB 1.069 43.117 42.059 -0.018 0.000 1.174 270 L HN 0.291 nan 8.230 nan 0.000 0.443 271 T N 3.957 118.473 114.554 -0.063 0.000 2.833 271 T HA 0.509 4.859 4.350 -0.001 0.000 0.297 271 T C -0.296 174.307 174.700 -0.161 0.000 1.015 271 T CA -0.423 61.566 62.100 -0.184 0.000 0.963 271 T CB 0.714 69.527 68.868 -0.091 0.000 0.955 271 T HN 0.255 nan 8.240 nan 0.000 0.449 272 L N 3.398 124.485 121.223 -0.226 0.000 2.322 272 L HA 0.682 5.021 4.340 -0.001 0.000 0.279 272 L C 0.373 177.217 176.870 -0.043 0.000 1.036 272 L CA -0.875 53.903 54.840 -0.103 0.000 0.807 272 L CB 1.661 43.671 42.059 -0.082 0.000 1.226 272 L HN 0.367 nan 8.230 nan 0.000 0.433 273 R N 2.069 122.607 120.500 0.063 0.000 2.673 273 R HA 0.234 4.573 4.340 -0.001 0.000 0.281 273 R C -1.360 175.078 176.300 0.230 0.000 0.991 273 R CA -0.691 55.506 56.100 0.162 0.000 0.896 273 R CB 2.293 32.656 30.300 0.105 0.000 1.201 273 R HN 0.655 nan 8.270 nan 0.000 0.457 274 W N 6.715 128.103 121.300 0.146 0.000 2.497 274 W HA 0.115 4.774 4.660 -0.001 0.000 0.354 274 W C -0.679 175.882 176.519 0.070 0.000 1.111 274 W CA 0.163 57.578 57.345 0.116 0.000 1.510 274 W CB 0.300 29.840 29.460 0.133 0.000 1.466 274 W HN 0.696 nan 8.180 nan 0.000 0.409 275 E N 0.000 120.026 120.200 -0.291 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 275 E CA 0.000 56.264 56.400 -0.227 0.000 0.976 275 E CB 0.000 29.640 29.700 -0.099 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440