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 2fvq_1_A DATA FIRST_RESID 24 DATA SEQUENCE TWLSDFPQAW AETGGMGLAV RQAPLIIPLK ATSTPVSIKQ YPMSQEARLG DATA SEQUENCE IKPHIQRLLD QGILVPCQSP WNTPLLPVKK PGTNDYRPVQ DLREVNKRVE DATA SEQUENCE DIHPTVPNPY NLLSGLPPSH QWYTVLDLKD AFFCLRLHPT SQPLFAFEWR DATA SEQUENCE DPEMGISGQL TWTRLPQGFK NSPTLFDEAL HRDLADFRIQ HPDLILLQYV DATA SEQUENCE DDLLLAATSE LDCQQGTRAL LQTLGNLGYR ASAKKAQICQ KQVKYLGYLL DATA SEQUENCE KEGQR 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 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.668 174.700 -0.053 0.000 1.109 24 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 24 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 25 W N 1.668 123.044 121.300 0.127 0.000 2.588 25 W HA 0.375 5.035 4.660 0.001 0.000 0.277 25 W C 2.258 179.025 176.519 0.413 0.000 1.221 25 W CA -0.157 57.399 57.345 0.353 0.000 1.355 25 W CB -0.133 29.616 29.460 0.482 0.000 1.083 25 W HN 0.651 nan 8.180 nan 0.000 0.581 26 L N 1.058 122.437 121.223 0.260 0.000 2.189 26 L HA -0.302 4.039 4.340 0.001 0.000 0.214 26 L C 2.271 179.281 176.870 0.235 0.000 1.097 26 L CA 2.169 57.014 54.840 0.009 0.000 0.764 26 L CB -0.354 41.621 42.059 -0.141 0.000 0.900 26 L HN 0.078 nan 8.230 nan 0.000 0.436 27 S N -2.473 113.328 115.700 0.169 0.000 2.427 27 S HA -0.055 4.415 4.470 0.001 0.000 0.224 27 S C 1.515 176.133 174.600 0.031 0.000 1.047 27 S CA 0.328 58.581 58.200 0.089 0.000 0.953 27 S CB -0.272 62.937 63.200 0.015 0.000 0.824 27 S HN 0.383 nan 8.310 nan 0.000 0.502 28 D N 0.818 121.179 120.400 -0.065 0.000 2.310 28 D HA 0.065 4.705 4.640 0.001 0.000 0.212 28 D C -0.658 175.251 176.300 -0.652 0.000 0.965 28 D CA 0.873 54.621 54.000 -0.420 0.000 0.879 28 D CB -0.061 40.327 40.800 -0.687 0.000 0.921 28 D HN 0.424 nan 8.370 nan 0.000 0.510 29 F N -0.636 119.468 119.950 0.257 0.000 2.622 29 F HA 0.283 4.810 4.527 0.001 0.000 0.338 29 F C -1.863 174.045 175.800 0.179 0.000 1.334 29 F CA -2.099 55.998 58.000 0.162 0.000 1.179 29 F CB 1.780 40.827 39.000 0.078 0.000 1.471 29 F HN -0.238 nan 8.300 nan 0.000 0.576 30 P HA -0.201 nan 4.420 nan 0.000 0.214 30 P C 1.668 179.080 177.300 0.187 0.000 1.163 30 P CA 1.690 64.928 63.100 0.231 0.000 0.883 30 P CB 0.301 32.082 31.700 0.135 0.000 0.788 31 Q N -1.049 118.825 119.800 0.122 0.000 2.124 31 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 31 Q C 2.166 178.169 176.000 0.005 0.000 0.977 31 Q CA 1.515 57.359 55.803 0.069 0.000 0.850 31 Q CB -0.591 28.181 28.738 0.057 0.000 0.901 31 Q HN 0.152 nan 8.270 nan 0.000 0.429 32 A N -0.019 122.737 122.820 -0.108 0.000 2.015 32 A HA -0.114 4.206 4.320 0.001 0.000 0.219 32 A C 0.032 177.374 177.584 -0.403 0.000 1.163 32 A CA 0.516 52.338 52.037 -0.359 0.000 0.646 32 A CB -0.345 18.256 19.000 -0.665 0.000 0.806 32 A HN 0.334 nan 8.150 nan 0.000 0.448 33 W N -1.655 119.711 121.300 0.110 0.000 2.417 33 W HA 0.564 5.224 4.660 0.001 0.000 0.317 33 W C 1.248 177.809 176.519 0.069 0.000 1.121 33 W CA -0.476 56.919 57.345 0.085 0.000 1.208 33 W CB 1.238 30.759 29.460 0.101 0.000 1.253 33 W HN 0.151 nan 8.180 nan 0.000 0.533 34 A N 1.939 124.940 122.820 0.302 0.000 1.940 34 A HA -0.233 4.087 4.320 0.001 0.000 0.219 34 A C 1.683 179.370 177.584 0.171 0.000 1.176 34 A CA 1.741 53.889 52.037 0.185 0.000 0.631 34 A CB -0.331 18.755 19.000 0.144 0.000 0.814 34 A HN 0.755 nan 8.150 nan 0.000 0.446 35 E N -0.682 119.636 120.200 0.197 0.000 2.338 35 E HA -0.077 4.274 4.350 0.001 0.000 0.197 35 E C 1.900 178.584 176.600 0.140 0.000 1.007 35 E CA 1.637 58.118 56.400 0.135 0.000 0.849 35 E CB -0.119 29.634 29.700 0.089 0.000 0.774 35 E HN 0.866 nan 8.360 nan 0.000 0.506 36 T N -5.370 109.304 114.554 0.200 0.000 2.989 36 T HA 0.155 4.505 4.350 0.001 0.000 0.250 36 T C 1.903 176.689 174.700 0.143 0.000 0.981 36 T CA 0.203 62.407 62.100 0.172 0.000 0.980 36 T CB -0.016 68.988 68.868 0.226 0.000 1.133 36 T HN 0.113 nan 8.240 nan 0.000 0.489 37 G N 1.168 110.060 108.800 0.153 0.000 2.813 37 G HA2 0.473 4.433 3.960 0.001 0.000 0.209 37 G HA3 0.473 4.433 3.960 0.001 0.000 0.209 37 G C 0.978 175.927 174.900 0.081 0.000 1.150 37 G CA 0.149 45.313 45.100 0.105 0.000 0.785 37 G HN 1.098 nan 8.290 nan 0.000 0.535 38 G N -0.541 108.312 108.800 0.087 0.000 2.828 38 G HA2 -0.002 3.958 3.960 0.001 0.000 0.463 38 G HA3 -0.002 3.958 3.960 0.001 0.000 0.463 38 G C -0.017 174.926 174.900 0.072 0.000 1.394 38 G CA -0.168 44.975 45.100 0.072 0.000 0.862 38 G HN 0.766 nan 8.290 nan 0.000 0.540 39 M N 1.307 120.949 119.600 0.070 0.000 2.248 39 M HA 0.492 4.973 4.480 0.001 0.000 0.343 39 M C 1.253 177.592 176.300 0.064 0.000 1.243 39 M CA 0.997 56.346 55.300 0.081 0.000 1.025 39 M CB 0.005 32.654 32.600 0.082 0.000 1.759 39 M HN 1.659 nan 8.290 nan 0.000 0.452 40 G N 4.536 113.379 108.800 0.072 0.000 2.616 40 G HA2 0.561 4.521 3.960 0.001 0.000 0.268 40 G HA3 0.561 4.521 3.960 0.001 0.000 0.268 40 G C -1.490 173.416 174.900 0.009 0.000 1.213 40 G CA -0.746 44.372 45.100 0.029 0.000 0.926 40 G HN 0.922 nan 8.290 nan 0.000 0.523 41 L N -0.235 120.946 121.223 -0.070 0.000 2.830 41 L HA 0.497 4.838 4.340 0.001 0.000 0.259 41 L C 0.026 176.784 176.870 -0.188 0.000 0.943 41 L CA -0.831 53.964 54.840 -0.075 0.000 0.997 41 L CB 1.277 43.316 42.059 -0.033 0.000 1.427 41 L HN 0.714 nan 8.230 nan 0.000 0.456 42 A N 3.969 126.638 122.820 -0.252 0.000 2.785 42 A HA 0.342 4.663 4.320 0.001 0.000 0.294 42 A C 1.276 178.774 177.584 -0.143 0.000 1.597 42 A CA 0.241 52.064 52.037 -0.356 0.000 1.283 42 A CB -0.087 18.717 19.000 -0.326 0.000 1.088 42 A HN 1.000 nan 8.150 nan 0.000 0.568 43 V N 0.995 120.839 119.914 -0.117 0.000 2.688 43 V HA -0.199 3.921 4.120 0.001 0.000 0.256 43 V C 1.787 177.869 176.094 -0.020 0.000 1.084 43 V CA 1.741 64.011 62.300 -0.050 0.000 1.103 43 V CB -0.786 31.015 31.823 -0.037 0.000 0.688 43 V HN 0.771 nan 8.190 nan 0.000 0.480 44 R N -0.111 120.381 120.500 -0.015 0.000 2.297 44 R HA 0.236 4.577 4.340 0.001 0.000 0.197 44 R C 0.389 176.703 176.300 0.023 0.000 0.943 44 R CA 0.081 56.190 56.100 0.014 0.000 1.038 44 R CB -0.270 30.049 30.300 0.033 0.000 0.957 44 R HN 0.544 nan 8.270 nan 0.000 0.484 45 Q N 0.946 120.757 119.800 0.018 0.000 2.303 45 Q HA 0.402 4.742 4.340 0.001 0.000 0.257 45 Q C -0.397 175.627 176.000 0.039 0.000 0.941 45 Q CA -0.379 55.445 55.803 0.035 0.000 0.931 45 Q CB 1.805 30.570 28.738 0.046 0.000 1.215 45 Q HN 0.087 nan 8.270 nan 0.000 0.437 46 A N 5.169 128.017 122.820 0.047 0.000 2.498 46 A HA 0.332 4.653 4.320 0.001 0.000 0.239 46 A C -1.949 175.681 177.584 0.077 0.000 1.068 46 A CA -0.816 51.256 52.037 0.059 0.000 0.766 46 A CB -0.483 18.554 19.000 0.062 0.000 1.003 46 A HN 0.434 nan 8.150 nan 0.000 0.497 47 P HA 0.124 nan 4.420 nan 0.000 0.264 47 P C -0.644 176.744 177.300 0.147 0.000 1.183 47 P CA 0.306 63.471 63.100 0.109 0.000 0.763 47 P CB 0.256 32.010 31.700 0.091 0.000 0.807 48 L N 4.070 125.368 121.223 0.126 0.000 2.416 48 L HA 0.261 4.601 4.340 0.001 0.000 0.272 48 L C 0.583 177.525 176.870 0.121 0.000 1.161 48 L CA -0.039 54.869 54.840 0.113 0.000 0.845 48 L CB -0.005 42.116 42.059 0.103 0.000 1.119 48 L HN 0.262 nan 8.230 nan 0.000 0.464 49 I N 4.350 124.957 120.570 0.061 0.000 2.354 49 I HA 0.325 4.495 4.170 0.001 0.000 0.292 49 I C -0.213 175.921 176.117 0.028 0.000 0.989 49 I CA -0.362 60.940 61.300 0.004 0.000 1.188 49 I CB 1.789 39.724 38.000 -0.109 0.000 1.342 49 I HN 0.445 nan 8.210 nan 0.000 0.457 50 I N 8.216 128.798 120.570 0.020 0.000 2.306 50 I HA 0.286 4.457 4.170 0.001 0.000 0.288 50 I C -2.183 173.934 176.117 0.002 0.000 1.036 50 I CA -1.693 59.630 61.300 0.039 0.000 1.221 50 I CB 0.730 38.721 38.000 -0.015 0.000 1.385 50 I HN 0.265 nan 8.210 nan 0.000 0.472 51 P HA 0.261 nan 4.420 nan 0.000 0.276 51 P C -0.576 176.741 177.300 0.028 0.000 1.235 51 P CA -0.165 62.948 63.100 0.021 0.000 0.772 51 P CB 0.633 32.351 31.700 0.031 0.000 0.871 52 L N 2.540 123.775 121.223 0.019 0.000 2.399 52 L HA 0.370 4.711 4.340 0.001 0.000 0.265 52 L C 0.989 177.892 176.870 0.055 0.000 1.089 52 L CA -0.971 53.892 54.840 0.039 0.000 0.802 52 L CB 0.621 42.719 42.059 0.064 0.000 1.180 52 L HN 0.291 nan 8.230 nan 0.000 0.454 53 K N 0.395 120.836 120.400 0.068 0.000 2.319 53 K HA 0.125 4.445 4.320 0.001 0.000 0.265 53 K C 0.982 177.616 176.600 0.056 0.000 1.000 53 K CA 0.144 56.466 56.287 0.059 0.000 0.943 53 K CB 0.759 33.297 32.500 0.063 0.000 0.950 53 K HN 0.727 nan 8.250 nan 0.000 0.485 54 A N 1.430 124.276 122.820 0.043 0.000 1.958 54 A HA -0.192 4.129 4.320 0.001 0.000 0.221 54 A C 1.908 179.515 177.584 0.038 0.000 1.178 54 A CA 2.403 54.462 52.037 0.036 0.000 0.642 54 A CB -0.862 18.154 19.000 0.027 0.000 0.816 54 A HN 0.875 nan 8.150 nan 0.000 0.453 55 T N -3.213 111.366 114.554 0.041 0.000 3.069 55 T HA 0.268 4.619 4.350 0.001 0.000 0.252 55 T C 0.642 175.369 174.700 0.046 0.000 1.053 55 T CA 0.421 62.543 62.100 0.036 0.000 0.964 55 T CB -0.209 68.676 68.868 0.029 0.000 1.005 55 T HN 0.161 nan 8.240 nan 0.000 0.532 56 S N 2.033 117.776 115.700 0.073 0.000 2.558 56 S HA 0.386 4.856 4.470 0.001 0.000 0.288 56 S C 0.154 174.805 174.600 0.084 0.000 1.318 56 S CA -0.119 58.145 58.200 0.108 0.000 1.056 56 S CB 0.739 64.050 63.200 0.185 0.000 0.853 56 S HN 0.478 nan 8.310 nan 0.000 0.505 57 T N 3.408 117.973 114.554 0.018 0.000 2.903 57 T HA 0.490 4.840 4.350 0.001 0.000 0.299 57 T C -2.712 171.750 174.700 -0.396 0.000 1.093 57 T CA -1.488 60.546 62.100 -0.111 0.000 1.002 57 T CB 1.458 70.262 68.868 -0.106 0.000 1.127 57 T HN 0.206 nan 8.240 nan 0.000 0.488 58 P HA 0.222 nan 4.420 nan 0.000 0.265 58 P C -1.289 175.441 177.300 -0.949 0.000 1.193 58 P CA -0.240 61.842 63.100 -1.696 0.000 0.765 58 P CB 0.494 31.374 31.700 -1.367 0.000 0.823 59 V N 2.902 122.301 119.914 -0.858 0.000 2.540 59 V HA 0.503 4.623 4.120 0.001 0.000 0.302 59 V C -0.528 175.478 176.094 -0.146 0.000 1.035 59 V CA -0.293 61.835 62.300 -0.286 0.000 0.873 59 V CB 1.868 33.652 31.823 -0.065 0.000 0.992 59 V HN 0.479 nan 8.190 nan 0.000 0.428 60 S N 7.845 123.487 115.700 -0.096 0.000 2.532 60 S HA 0.528 4.999 4.470 0.001 0.000 0.256 60 S C -0.632 173.966 174.600 -0.004 0.000 1.298 60 S CA -0.739 57.442 58.200 -0.031 0.000 1.166 60 S CB -0.075 63.089 63.200 -0.059 0.000 1.022 60 S HN 0.578 nan 8.310 nan 0.000 0.480 61 I N 4.436 125.021 120.570 0.024 0.000 2.441 61 I HA 0.295 4.465 4.170 0.001 0.000 0.287 61 I C 0.926 177.019 176.117 -0.040 0.000 1.049 61 I CA -0.399 60.904 61.300 0.004 0.000 1.381 61 I CB 0.562 38.573 38.000 0.019 0.000 1.409 61 I HN 0.466 nan 8.210 nan 0.000 0.523 62 K N 3.982 124.348 120.400 -0.057 0.000 2.355 62 K HA 0.041 4.361 4.320 0.001 0.000 0.270 62 K C 0.119 176.589 176.600 -0.217 0.000 1.003 62 K CA -0.414 55.825 56.287 -0.080 0.000 0.957 62 K CB 0.598 33.081 32.500 -0.028 0.000 0.939 62 K HN 0.419 nan 8.250 nan 0.000 0.482 63 Q N 2.765 122.475 119.800 -0.151 0.000 2.296 63 Q HA 0.049 4.390 4.340 0.001 0.000 0.262 63 Q C -1.332 174.581 176.000 -0.143 0.000 0.981 63 Q CA 0.149 55.832 55.803 -0.199 0.000 0.905 63 Q CB 0.215 28.934 28.738 -0.032 0.000 1.186 63 Q HN 0.209 nan 8.270 nan 0.000 0.399 64 Y N 4.671 125.010 120.300 0.064 0.000 2.511 64 Y HA 0.248 4.799 4.550 0.001 0.000 0.332 64 Y C -1.658 174.263 175.900 0.035 0.000 1.177 64 Y CA -2.363 55.765 58.100 0.046 0.000 1.422 64 Y CB -0.427 38.062 38.460 0.049 0.000 1.271 64 Y HN 0.623 nan 8.280 nan 0.000 0.550 65 P HA -0.021 nan 4.420 nan 0.000 0.264 65 P C -0.489 176.860 177.300 0.082 0.000 1.183 65 P CA 0.224 63.373 63.100 0.082 0.000 0.763 65 P CB 0.397 32.133 31.700 0.061 0.000 0.807 66 M N 2.769 122.390 119.600 0.036 0.000 2.311 66 M HA 0.309 4.789 4.480 0.001 0.000 0.325 66 M C 0.022 176.313 176.300 -0.016 0.000 1.061 66 M CA -0.572 54.742 55.300 0.023 0.000 0.957 66 M CB 1.310 33.920 32.600 0.017 0.000 1.646 66 M HN 0.392 nan 8.290 nan 0.000 0.434 67 S N 2.913 118.603 115.700 -0.017 0.000 2.573 67 S HA 0.020 4.490 4.470 0.001 0.000 0.277 67 S C 0.744 175.309 174.600 -0.059 0.000 1.346 67 S CA -0.182 58.000 58.200 -0.029 0.000 1.034 67 S CB 1.187 64.377 63.200 -0.018 0.000 0.879 67 S HN 0.970 nan 8.310 nan 0.000 0.528 68 Q N 0.857 120.630 119.800 -0.046 0.000 2.096 68 Q HA -0.247 4.093 4.340 0.001 0.000 0.204 68 Q C 2.015 177.978 176.000 -0.062 0.000 0.982 68 Q CA 2.022 57.795 55.803 -0.049 0.000 0.850 68 Q CB -0.282 28.439 28.738 -0.029 0.000 0.901 68 Q HN 0.974 nan 8.270 nan 0.000 0.422 69 E N -0.309 119.852 120.200 -0.065 0.000 2.038 69 E HA -0.248 4.102 4.350 0.001 0.000 0.195 69 E C 1.862 178.284 176.600 -0.298 0.000 1.000 69 E CA 1.241 57.590 56.400 -0.085 0.000 0.803 69 E CB -0.246 29.448 29.700 -0.010 0.000 0.750 69 E HN 0.478 nan 8.360 nan 0.000 0.448 70 A N 1.447 123.995 122.820 -0.453 0.000 1.883 70 A HA -0.246 4.075 4.320 0.001 0.000 0.217 70 A C 2.239 179.611 177.584 -0.354 0.000 1.186 70 A CA 1.903 53.452 52.037 -0.813 0.000 0.624 70 A CB -0.706 18.046 19.000 -0.413 0.000 0.822 70 A HN 0.305 nan 8.150 nan 0.000 0.444 71 R N -0.997 119.427 120.500 -0.126 0.000 2.091 71 R HA -0.129 4.212 4.340 0.001 0.000 0.238 71 R C 1.825 178.203 176.300 0.130 0.000 1.136 71 R CA 1.651 57.780 56.100 0.048 0.000 0.959 71 R CB -0.407 29.861 30.300 -0.053 0.000 0.856 71 R HN 0.377 nan 8.270 nan 0.000 0.437 72 L N -0.057 121.189 121.223 0.037 0.000 2.093 72 L HA 0.010 4.350 4.340 0.001 0.000 0.208 72 L C 2.398 179.335 176.870 0.113 0.000 1.085 72 L CA 2.106 56.995 54.840 0.080 0.000 0.755 72 L CB -0.984 41.102 42.059 0.045 0.000 0.904 72 L HN 0.420 nan 8.230 nan 0.000 0.435 73 G N -1.028 107.814 108.800 0.070 0.000 2.422 73 G HA2 -0.162 3.798 3.960 0.001 0.000 0.218 73 G HA3 -0.162 3.798 3.960 0.001 0.000 0.218 73 G C 1.681 176.752 174.900 0.284 0.000 1.140 73 G CA 0.592 45.810 45.100 0.197 0.000 0.775 73 G HN 0.362 nan 8.290 nan 0.000 0.545 74 I N -0.059 120.648 120.570 0.228 0.000 2.480 74 I HA -0.021 4.149 4.170 0.001 0.000 0.251 74 I C 2.584 178.837 176.117 0.227 0.000 1.124 74 I CA 0.712 62.167 61.300 0.259 0.000 1.444 74 I CB -0.149 37.982 38.000 0.218 0.000 1.098 74 I HN 0.119 nan 8.210 nan 0.000 0.428 75 K N 1.474 122.040 120.400 0.277 0.000 2.071 75 K HA -0.245 4.075 4.320 0.001 0.000 0.217 75 K C -0.606 176.037 176.600 0.072 0.000 1.054 75 K CA 2.429 58.859 56.287 0.238 0.000 0.937 75 K CB -1.043 31.645 32.500 0.314 0.000 0.719 75 K HN 0.160 nan 8.250 nan 0.000 0.454 76 P HA -0.140 nan 4.420 nan 0.000 0.216 76 P C 0.526 177.753 177.300 -0.121 0.000 1.153 76 P CA 1.650 64.713 63.100 -0.061 0.000 0.858 76 P CB -0.073 31.550 31.700 -0.129 0.000 0.789 77 H N -1.258 117.805 119.070 -0.012 0.000 2.353 77 H HA -0.065 4.492 4.556 0.001 0.000 0.300 77 H C 1.913 177.190 175.328 -0.084 0.000 1.090 77 H CA 1.010 57.050 56.048 -0.014 0.000 1.327 77 H CB -0.820 28.953 29.762 0.018 0.000 1.383 77 H HN 0.035 nan 8.280 nan 0.000 0.508 78 I N 0.606 121.127 120.570 -0.082 0.000 2.286 78 I HA -0.213 3.958 4.170 0.001 0.000 0.248 78 I C 2.307 178.295 176.117 -0.216 0.000 1.115 78 I CA 1.233 62.358 61.300 -0.292 0.000 1.392 78 I CB -0.837 36.693 38.000 -0.784 0.000 1.065 78 I HN 0.306 nan 8.210 nan 0.000 0.418 79 Q N 1.406 121.126 119.800 -0.134 0.000 2.079 79 Q HA -0.198 4.142 4.340 0.001 0.000 0.200 79 Q C 2.361 178.322 176.000 -0.065 0.000 0.974 79 Q CA 1.642 57.398 55.803 -0.078 0.000 0.840 79 Q CB -0.333 28.390 28.738 -0.026 0.000 0.898 79 Q HN 0.388 nan 8.270 nan 0.000 0.430 80 R N -0.551 119.917 120.500 -0.053 0.000 2.081 80 R HA -0.102 4.238 4.340 0.001 0.000 0.235 80 R C 2.117 178.395 176.300 -0.036 0.000 1.131 80 R CA 1.477 57.558 56.100 -0.032 0.000 0.960 80 R CB -0.352 29.938 30.300 -0.017 0.000 0.856 80 R HN 0.374 nan 8.270 nan 0.000 0.436 81 L N 0.595 121.787 121.223 -0.051 0.000 2.083 81 L HA -0.175 4.165 4.340 0.001 0.000 0.209 81 L C 2.466 179.257 176.870 -0.130 0.000 1.083 81 L CA 1.053 55.838 54.840 -0.092 0.000 0.752 81 L CB -0.338 41.647 42.059 -0.124 0.000 0.899 81 L HN 0.276 nan 8.230 nan 0.000 0.433 82 L N -0.576 120.565 121.223 -0.138 0.000 2.056 82 L HA -0.219 4.121 4.340 0.001 0.000 0.207 82 L C 2.250 179.070 176.870 -0.083 0.000 1.078 82 L CA 1.070 55.833 54.840 -0.129 0.000 0.749 82 L CB -0.523 41.463 42.059 -0.121 0.000 0.901 82 L HN 0.269 nan 8.230 nan 0.000 0.433 83 D N -0.242 120.121 120.400 -0.061 0.000 2.144 83 D HA -0.210 4.430 4.640 0.001 0.000 0.199 83 D C 2.142 178.421 176.300 -0.034 0.000 0.984 83 D CA 1.210 55.187 54.000 -0.039 0.000 0.834 83 D CB -0.106 40.678 40.800 -0.026 0.000 0.955 83 D HN 0.400 nan 8.370 nan 0.000 0.465 84 Q N -0.715 119.063 119.800 -0.038 0.000 2.472 84 Q HA 0.176 4.516 4.340 0.001 0.000 0.208 84 Q C 1.146 177.120 176.000 -0.043 0.000 0.958 84 Q CA 0.554 56.340 55.803 -0.028 0.000 0.932 84 Q CB 0.450 29.179 28.738 -0.016 0.000 1.007 84 Q HN 0.316 nan 8.270 nan 0.000 0.508 85 G N 0.809 109.570 108.800 -0.064 0.000 2.153 85 G HA2 -0.285 3.675 3.960 0.001 0.000 0.252 85 G HA3 -0.285 3.675 3.960 0.001 0.000 0.252 85 G C 0.646 175.495 174.900 -0.086 0.000 0.994 85 G CA 0.434 45.492 45.100 -0.070 0.000 0.698 85 G HN 0.432 nan 8.290 nan 0.000 0.521 86 I N -0.592 119.906 120.570 -0.119 0.000 2.876 86 I HA 0.227 4.398 4.170 0.001 0.000 0.264 86 I C 1.219 177.228 176.117 -0.180 0.000 1.204 86 I CA 0.774 61.985 61.300 -0.149 0.000 1.485 86 I CB 0.009 37.843 38.000 -0.277 0.000 1.103 86 I HN 0.123 nan 8.210 nan 0.000 0.446 87 L N 1.401 122.467 121.223 -0.262 0.000 2.365 87 L HA 0.548 4.889 4.340 0.001 0.000 0.273 87 L C -0.787 175.928 176.870 -0.258 0.000 1.000 87 L CA -0.787 53.820 54.840 -0.389 0.000 0.819 87 L CB 2.390 44.147 42.059 -0.502 0.000 1.284 87 L HN -0.187 nan 8.230 nan 0.000 0.418 88 V N 0.768 120.533 119.914 -0.249 0.000 2.925 88 V HA 0.671 4.791 4.120 0.001 0.000 0.311 88 V C -2.787 173.195 176.094 -0.187 0.000 1.104 88 V CA -2.505 59.691 62.300 -0.172 0.000 0.954 88 V CB 1.839 33.594 31.823 -0.113 0.000 1.022 88 V HN 0.477 nan 8.190 nan 0.000 0.427 89 P HA 0.521 nan 4.420 nan 0.000 0.272 89 P C -0.441 176.793 177.300 -0.109 0.000 1.223 89 P CA 0.014 63.038 63.100 -0.127 0.000 0.784 89 P CB 0.542 32.194 31.700 -0.080 0.000 0.923 90 C N 0.653 119.890 119.300 -0.106 0.000 3.306 90 C HA 0.623 5.084 4.460 0.001 0.000 0.335 90 C C -1.821 173.137 174.990 -0.054 0.000 1.382 90 C CA -0.536 58.440 59.018 -0.071 0.000 1.254 90 C CB 1.046 28.745 27.740 -0.069 0.000 1.555 90 C HN 0.588 nan 8.230 nan 0.000 0.463 91 Q N 1.525 121.310 119.800 -0.026 0.000 2.290 91 Q HA 0.660 5.000 4.340 0.001 0.000 0.269 91 Q C -1.012 174.996 176.000 0.013 0.000 1.016 91 Q CA 0.227 56.022 55.803 -0.012 0.000 0.754 91 Q CB 1.774 30.505 28.738 -0.012 0.000 1.247 91 Q HN 1.091 nan 8.270 nan 0.000 0.451 92 S N 3.247 118.965 115.700 0.030 0.000 2.541 92 S HA 0.556 5.027 4.470 0.001 0.000 0.271 92 S C -2.271 172.372 174.600 0.071 0.000 1.133 92 S CA -1.291 56.957 58.200 0.081 0.000 0.876 92 S CB 1.447 64.727 63.200 0.132 0.000 1.105 92 S HN 0.586 nan 8.310 nan 0.000 0.470 93 P HA 0.078 nan 4.420 nan 0.000 0.230 93 P C -0.341 176.860 177.300 -0.164 0.000 1.158 93 P CA 0.472 63.515 63.100 -0.094 0.000 0.769 93 P CB -0.024 31.572 31.700 -0.174 0.000 0.807 94 W N 1.079 122.364 121.300 -0.025 0.000 2.381 94 W HA 0.503 5.163 4.660 0.000 0.000 0.329 94 W C 0.324 176.845 176.519 0.004 0.000 1.157 94 W CA -0.054 57.277 57.345 -0.022 0.000 1.240 94 W CB 0.539 29.967 29.460 -0.054 0.000 1.199 94 W HN -0.140 nan 8.180 nan 0.000 0.579 95 N N 0.402 119.255 118.700 0.256 0.000 2.521 95 N HA 0.436 5.177 4.740 0.001 0.000 0.269 95 N C -1.458 174.164 175.510 0.186 0.000 1.079 95 N CA -0.411 52.757 53.050 0.197 0.000 0.980 95 N CB 1.213 39.765 38.487 0.109 0.000 1.667 95 N HN 0.321 nan 8.380 nan 0.000 0.498 96 T N 0.223 114.910 114.554 0.222 0.000 2.907 96 T HA 0.698 5.048 4.350 0.001 0.000 0.292 96 T C -2.968 171.814 174.700 0.136 0.000 1.043 96 T CA -1.967 60.238 62.100 0.175 0.000 1.003 96 T CB 1.937 70.935 68.868 0.218 0.000 1.084 96 T HN 0.173 nan 8.240 nan 0.000 0.483 97 P HA 0.402 nan 4.420 nan 0.000 0.275 97 P C -0.976 176.356 177.300 0.053 0.000 1.227 97 P CA -0.738 62.315 63.100 -0.080 0.000 0.781 97 P CB 0.410 31.877 31.700 -0.388 0.000 0.906 98 L N 3.770 125.034 121.223 0.068 0.000 2.307 98 L HA 0.429 4.770 4.340 0.001 0.000 0.282 98 L C -0.941 176.009 176.870 0.134 0.000 1.051 98 L CA -0.398 54.476 54.840 0.056 0.000 0.804 98 L CB 0.643 42.746 42.059 0.073 0.000 1.197 98 L HN 0.156 nan 8.230 nan 0.000 0.431 99 L N 6.392 127.690 121.223 0.125 0.000 2.346 99 L HA 0.567 4.907 4.340 0.001 0.000 0.276 99 L C -2.216 174.746 176.870 0.152 0.000 1.006 99 L CA -1.585 53.354 54.840 0.164 0.000 0.817 99 L CB 1.566 43.717 42.059 0.154 0.000 1.272 99 L HN 0.464 nan 8.230 nan 0.000 0.421 100 P HA 0.226 nan 4.420 nan 0.000 0.274 100 P C -1.085 176.406 177.300 0.319 0.000 1.470 100 P CA -0.136 63.118 63.100 0.256 0.000 1.001 100 P CB 0.568 32.381 31.700 0.189 0.000 1.332 101 V N 5.192 125.255 119.914 0.248 0.000 2.409 101 V HA 0.366 4.487 4.120 0.001 0.000 0.291 101 V C 0.269 176.347 176.094 -0.027 0.000 1.020 101 V CA -0.630 61.728 62.300 0.097 0.000 0.848 101 V CB 1.545 33.393 31.823 0.041 0.000 0.990 101 V HN 0.405 nan 8.190 nan 0.000 0.430 102 K N 3.833 124.104 120.400 -0.215 0.000 2.323 102 K HA 0.630 4.951 4.320 0.001 0.000 0.259 102 K C 0.033 176.512 176.600 -0.201 0.000 0.947 102 K CA -0.983 55.085 56.287 -0.365 0.000 0.819 102 K CB 2.295 34.293 32.500 -0.837 0.000 1.109 102 K HN 0.125 nan 8.250 nan 0.000 0.429 103 K N 1.272 121.589 120.400 -0.138 0.000 2.062 103 K HA 0.079 4.400 4.320 0.001 0.000 0.205 103 K C -1.191 175.355 176.600 -0.089 0.000 1.051 103 K CA 0.639 56.871 56.287 -0.092 0.000 0.941 103 K CB -1.303 31.157 32.500 -0.066 0.000 0.719 103 K HN 0.625 nan 8.250 nan 0.000 0.440 104 P HA -0.011 nan 4.420 nan 0.000 0.286 104 P C 1.165 178.416 177.300 -0.081 0.000 1.278 104 P CA 0.296 63.351 63.100 -0.075 0.000 0.785 104 P CB 0.042 31.702 31.700 -0.068 0.000 1.269 105 G N -1.518 107.247 108.800 -0.058 0.000 2.422 105 G HA2 -0.111 3.849 3.960 0.001 0.000 0.218 105 G HA3 -0.111 3.849 3.960 0.001 0.000 0.218 105 G C 0.972 175.836 174.900 -0.060 0.000 1.140 105 G CA 1.667 46.738 45.100 -0.048 0.000 0.775 105 G HN 0.634 nan 8.290 nan 0.000 0.545 106 T N -1.803 112.704 114.554 -0.078 0.000 4.255 106 T HA 0.129 4.480 4.350 0.001 0.000 0.316 106 T C -0.347 174.293 174.700 -0.099 0.000 0.884 106 T CA -0.340 61.707 62.100 -0.087 0.000 0.826 106 T CB -0.629 68.234 68.868 -0.008 0.000 1.094 106 T HN 0.207 nan 8.240 nan 0.000 0.665 107 N N 2.616 121.252 118.700 -0.106 0.000 2.518 107 N HA 0.468 5.208 4.740 0.001 0.000 0.284 107 N C -1.323 174.129 175.510 -0.098 0.000 1.230 107 N CA 0.079 53.100 53.050 -0.049 0.000 0.941 107 N CB 0.525 39.010 38.487 -0.003 0.000 1.219 107 N HN 0.385 nan 8.380 nan 0.000 0.560 108 D N 0.004 120.429 120.400 0.041 0.000 4.755 108 D HA -0.278 4.363 4.640 0.001 0.000 0.197 108 D C -0.883 175.443 176.300 0.043 0.000 1.031 108 D CA 0.894 54.957 54.000 0.104 0.000 1.058 108 D CB -0.932 39.919 40.800 0.084 0.000 0.992 108 D HN 0.322 nan 8.370 nan 0.000 0.549 109 Y N 1.629 121.979 120.300 0.083 0.000 2.344 109 Y HA 0.512 5.062 4.550 0.001 0.000 0.330 109 Y C 1.522 177.383 175.900 -0.065 0.000 1.330 109 Y CA -0.373 57.747 58.100 0.034 0.000 1.479 109 Y CB 0.963 39.459 38.460 0.060 0.000 1.428 109 Y HN 0.549 nan 8.280 nan 0.000 0.544 110 R N 0.317 120.841 120.500 0.041 0.000 2.594 110 R HA 0.425 4.766 4.340 0.001 0.000 0.265 110 R C -3.518 172.729 176.300 -0.088 0.000 1.070 110 R CA -2.087 53.859 56.100 -0.256 0.000 0.909 110 R CB 1.795 31.955 30.300 -0.233 0.000 1.243 110 R HN 0.253 nan 8.270 nan 0.000 0.455 111 P HA 0.113 nan 4.420 nan 0.000 0.276 111 P C -0.682 176.609 177.300 -0.015 0.000 1.243 111 P CA -0.356 62.725 63.100 -0.033 0.000 0.768 111 P CB 1.480 33.143 31.700 -0.061 0.000 0.856 112 V N 4.615 124.534 119.914 0.008 0.000 2.409 112 V HA 0.249 4.369 4.120 0.001 0.000 0.290 112 V C 0.311 176.420 176.094 0.024 0.000 1.017 112 V CA -0.546 61.762 62.300 0.014 0.000 0.841 112 V CB 1.429 33.269 31.823 0.027 0.000 1.003 112 V HN 0.549 nan 8.190 nan 0.000 0.426 113 Q N 2.813 122.622 119.800 0.014 0.000 2.267 113 Q HA 0.261 4.601 4.340 0.001 0.000 0.255 113 Q C -0.569 175.485 176.000 0.089 0.000 0.923 113 Q CA -0.497 55.330 55.803 0.040 0.000 0.925 113 Q CB 1.203 29.975 28.738 0.056 0.000 1.195 113 Q HN 0.764 nan 8.270 nan 0.000 0.417 114 D N 4.793 125.265 120.400 0.120 0.000 2.441 114 D HA 0.107 4.747 4.640 0.001 0.000 0.221 114 D C -0.117 176.277 176.300 0.157 0.000 1.156 114 D CA -0.006 54.076 54.000 0.136 0.000 0.896 114 D CB 0.354 41.253 40.800 0.165 0.000 1.028 114 D HN 0.639 nan 8.370 nan 0.000 0.509 115 L N 3.558 124.879 121.223 0.164 0.000 2.685 115 L HA 0.239 4.579 4.340 0.001 0.000 0.233 115 L C 2.162 179.142 176.870 0.184 0.000 1.173 115 L CA -0.206 54.756 54.840 0.205 0.000 0.961 115 L CB 0.069 42.288 42.059 0.265 0.000 1.217 115 L HN 0.213 nan 8.230 nan 0.000 0.478 116 R N 0.040 120.630 120.500 0.149 0.000 2.105 116 R HA -0.145 4.195 4.340 0.001 0.000 0.239 116 R C 1.767 178.148 176.300 0.135 0.000 1.135 116 R CA 1.052 57.228 56.100 0.128 0.000 0.967 116 R CB 0.000 30.363 30.300 0.105 0.000 0.861 116 R HN 0.304 nan 8.270 nan 0.000 0.442 117 E N 0.187 120.476 120.200 0.148 0.000 2.152 117 E HA -0.094 4.256 4.350 0.001 0.000 0.192 117 E C 2.083 178.800 176.600 0.195 0.000 0.983 117 E CA 0.782 57.275 56.400 0.156 0.000 0.818 117 E CB -0.003 29.789 29.700 0.153 0.000 0.758 117 E HN 0.141 nan 8.360 nan 0.000 0.467 118 V N 2.165 122.194 119.914 0.191 0.000 2.346 118 V HA -0.195 3.926 4.120 0.001 0.000 0.244 118 V C 1.928 178.100 176.094 0.131 0.000 1.037 118 V CA 1.322 63.696 62.300 0.125 0.000 1.029 118 V CB -0.454 31.353 31.823 -0.027 0.000 0.663 118 V HN 0.184 nan 8.190 nan 0.000 0.454 119 N N 0.758 119.574 118.700 0.193 0.000 2.094 119 N HA -0.212 4.528 4.740 0.001 0.000 0.191 119 N C 1.765 177.358 175.510 0.138 0.000 1.023 119 N CA 1.517 54.689 53.050 0.204 0.000 0.857 119 N CB -0.359 38.221 38.487 0.156 0.000 1.013 119 N HN 0.502 nan 8.380 nan 0.000 0.426 120 K N 0.400 120.874 120.400 0.122 0.000 2.280 120 K HA -0.015 4.306 4.320 0.001 0.000 0.202 120 K C 1.672 178.338 176.600 0.110 0.000 1.047 120 K CA 0.884 57.232 56.287 0.101 0.000 0.942 120 K CB 0.039 32.597 32.500 0.096 0.000 0.739 120 K HN 0.185 nan 8.250 nan 0.000 0.457 121 R N 0.146 120.729 120.500 0.139 0.000 2.334 121 R HA 0.128 4.468 4.340 0.001 0.000 0.216 121 R C -0.252 176.115 176.300 0.112 0.000 0.905 121 R CA -0.104 56.087 56.100 0.152 0.000 1.064 121 R CB 0.705 31.170 30.300 0.274 0.000 1.046 121 R HN -0.097 nan 8.270 nan 0.000 0.508 122 V N 1.832 121.810 119.914 0.106 0.000 2.465 122 V HA 0.064 4.185 4.120 0.001 0.000 0.279 122 V C 0.218 176.372 176.094 0.101 0.000 1.045 122 V CA -0.745 61.623 62.300 0.115 0.000 0.938 122 V CB 1.536 33.515 31.823 0.261 0.000 0.986 122 V HN 0.082 nan 8.190 nan 0.000 0.467 123 E N 3.611 123.860 120.200 0.083 0.000 2.414 123 E HA 0.018 4.368 4.350 0.001 0.000 0.263 123 E C -0.250 176.383 176.600 0.054 0.000 1.000 123 E CA 0.042 56.478 56.400 0.062 0.000 0.914 123 E CB 0.323 30.054 29.700 0.052 0.000 0.948 123 E HN 0.604 nan 8.360 nan 0.000 0.444 124 D N 3.166 123.587 120.400 0.036 0.000 2.362 124 D HA 0.224 4.865 4.640 0.001 0.000 0.242 124 D C 0.394 176.707 176.300 0.021 0.000 1.132 124 D CA 0.152 54.162 54.000 0.016 0.000 0.907 124 D CB 0.473 41.283 40.800 0.017 0.000 1.195 124 D HN 0.459 nan 8.370 nan 0.000 0.429 125 I N -1.926 118.647 120.570 0.005 0.000 3.002 125 I HA 0.380 4.551 4.170 0.001 0.000 0.310 125 I C -0.227 175.920 176.117 0.050 0.000 1.087 125 I CA -1.194 60.124 61.300 0.029 0.000 1.017 125 I CB 1.869 39.873 38.000 0.007 0.000 1.226 125 I HN 0.112 nan 8.210 nan 0.000 0.443 126 H N 3.447 122.503 119.070 -0.024 0.000 2.848 126 H HA 0.362 4.918 4.556 0.001 0.000 0.317 126 H C -2.397 172.913 175.328 -0.029 0.000 1.046 126 H CA -1.656 54.378 56.048 -0.023 0.000 1.470 126 H CB 0.746 30.498 29.762 -0.017 0.000 1.483 126 H HN 0.327 nan 8.280 nan 0.000 0.548 127 P HA 0.048 nan 4.420 nan 0.000 0.269 127 P C 0.287 177.337 177.300 -0.416 0.000 1.263 127 P CA 0.054 62.939 63.100 -0.358 0.000 0.813 127 P CB 0.558 32.088 31.700 -0.284 0.000 0.868 128 T N -1.171 113.258 114.554 -0.208 0.000 3.044 128 T HA 0.080 4.430 4.350 0.001 0.000 0.250 128 T C 0.652 175.319 174.700 -0.056 0.000 1.081 128 T CA 0.011 62.045 62.100 -0.111 0.000 1.040 128 T CB -0.207 68.642 68.868 -0.033 0.000 0.962 128 T HN 0.012 nan 8.240 nan 0.000 0.506 129 V N 5.419 125.294 119.914 -0.065 0.000 2.485 129 V HA 0.228 4.349 4.120 0.001 0.000 0.287 129 V C -1.572 174.538 176.094 0.027 0.000 1.022 129 V CA -1.629 60.647 62.300 -0.040 0.000 1.067 129 V CB -0.088 31.651 31.823 -0.140 0.000 0.967 129 V HN 0.458 nan 8.190 nan 0.000 0.479 130 P HA 0.175 nan 4.420 nan 0.000 0.275 130 P C -0.609 176.834 177.300 0.239 0.000 1.228 130 P CA -0.543 62.641 63.100 0.140 0.000 0.786 130 P CB 0.619 32.404 31.700 0.141 0.000 0.927 131 N N 2.260 121.061 118.700 0.169 0.000 2.508 131 N HA 0.093 4.833 4.740 0.001 0.000 0.264 131 N C -2.003 173.574 175.510 0.111 0.000 1.216 131 N CA -1.392 51.757 53.050 0.166 0.000 0.943 131 N CB -0.672 37.879 38.487 0.105 0.000 1.113 131 N HN 0.148 nan 8.380 nan 0.000 0.447 132 P HA -0.243 nan 4.420 nan 0.000 0.215 132 P C 0.944 178.242 177.300 -0.005 0.000 1.163 132 P CA 1.369 64.375 63.100 -0.156 0.000 0.894 132 P CB -0.195 31.353 31.700 -0.254 0.000 0.791 133 Y N 0.794 121.083 120.300 -0.019 0.000 2.069 133 Y HA -0.299 4.252 4.550 0.001 0.000 0.278 133 Y C 2.055 177.923 175.900 -0.054 0.000 1.175 133 Y CA 1.885 59.964 58.100 -0.034 0.000 1.134 133 Y CB -1.106 37.366 38.460 0.019 0.000 0.965 133 Y HN -0.071 nan 8.280 nan 0.000 0.498 134 N N 0.085 118.958 118.700 0.287 0.000 2.188 134 N HA -0.166 4.574 4.740 0.001 0.000 0.184 134 N C 1.899 177.454 175.510 0.074 0.000 1.018 134 N CA 1.349 54.512 53.050 0.188 0.000 0.858 134 N CB -0.697 37.876 38.487 0.143 0.000 0.989 134 N HN 0.405 nan 8.380 nan 0.000 0.426 135 L N 1.144 122.403 121.223 0.061 0.000 2.042 135 L HA -0.073 4.267 4.340 0.001 0.000 0.210 135 L C 1.896 178.760 176.870 -0.010 0.000 1.076 135 L CA 1.292 56.165 54.840 0.054 0.000 0.749 135 L CB -0.488 41.630 42.059 0.098 0.000 0.893 135 L HN 0.075 nan 8.230 nan 0.000 0.432 136 L N -0.540 120.620 121.223 -0.105 0.000 2.156 136 L HA -0.112 4.228 4.340 0.001 0.000 0.208 136 L C 2.817 179.577 176.870 -0.184 0.000 1.095 136 L CA 1.782 56.505 54.840 -0.194 0.000 0.770 136 L CB -1.738 40.075 42.059 -0.410 0.000 0.914 136 L HN 0.600 nan 8.230 nan 0.000 0.439 137 S N 0.000 115.600 115.700 -0.167 0.000 2.392 137 S HA -0.161 4.309 4.470 0.001 0.000 0.232 137 S C 1.747 176.312 174.600 -0.058 0.000 1.041 137 S CA 1.130 59.265 58.200 -0.108 0.000 1.026 137 S CB -1.178 62.013 63.200 -0.014 0.000 0.845 137 S HN 0.422 nan 8.310 nan 0.000 0.465 138 G N 1.034 109.812 108.800 -0.037 0.000 3.352 138 G HA2 0.385 4.345 3.960 0.001 0.000 0.236 138 G HA3 0.385 4.345 3.960 0.001 0.000 0.236 138 G C -0.176 174.699 174.900 -0.040 0.000 1.324 138 G CA -0.304 44.782 45.100 -0.023 0.000 1.404 138 G HN 0.576 nan 8.290 nan 0.000 0.542 139 L N 0.835 122.026 121.223 -0.053 0.000 2.353 139 L HA 0.445 4.786 4.340 0.001 0.000 0.270 139 L C -2.339 174.528 176.870 -0.006 0.000 1.003 139 L CA -1.985 52.828 54.840 -0.044 0.000 0.862 139 L CB 2.390 44.405 42.059 -0.074 0.000 1.221 139 L HN -0.088 nan 8.230 nan 0.000 0.430 140 P HA 0.230 nan 4.420 nan 0.000 0.269 140 P C -2.243 175.129 177.300 0.120 0.000 1.209 140 P CA -1.010 62.135 63.100 0.076 0.000 0.776 140 P CB 0.385 32.157 31.700 0.120 0.000 0.876 141 P HA -0.133 nan 4.420 nan 0.000 0.226 141 P C 1.291 178.643 177.300 0.087 0.000 1.153 141 P CA 1.052 64.198 63.100 0.077 0.000 0.777 141 P CB -0.085 31.640 31.700 0.043 0.000 0.794 142 S N -1.414 114.358 115.700 0.121 0.000 2.356 142 S HA -0.169 4.301 4.470 0.001 0.000 0.223 142 S C 0.742 175.353 174.600 0.019 0.000 1.032 142 S CA 0.964 59.205 58.200 0.067 0.000 1.005 142 S CB -1.592 61.651 63.200 0.070 0.000 0.867 142 S HN 0.244 nan 8.310 nan 0.000 0.449 143 H N 1.866 120.966 119.070 0.049 0.000 2.864 143 H HA 0.464 5.020 4.556 0.001 0.000 0.281 143 H C 0.561 175.857 175.328 -0.053 0.000 1.093 143 H CA -0.055 56.021 56.048 0.047 0.000 1.453 143 H CB 0.439 30.255 29.762 0.091 0.000 1.462 143 H HN 0.472 nan 8.280 nan 0.000 0.480 144 Q N 2.355 122.061 119.800 -0.157 0.000 2.149 144 Q HA 0.089 4.429 4.340 0.001 0.000 0.221 144 Q C -0.568 174.741 176.000 -1.151 0.000 0.807 144 Q CA -0.217 55.203 55.803 -0.637 0.000 1.000 144 Q CB 0.801 29.299 28.738 -0.400 0.000 1.157 144 Q HN 0.616 nan 8.270 nan 0.000 0.487 145 W N 0.976 121.894 121.300 -0.636 0.000 2.291 145 W HA 0.379 5.039 4.660 0.001 0.000 0.312 145 W C -0.591 175.696 176.519 -0.386 0.000 1.061 145 W CA -0.434 56.644 57.345 -0.446 0.000 1.296 145 W CB 0.422 29.770 29.460 -0.187 0.000 1.223 145 W HN 0.023 nan 8.180 nan 0.000 0.421 146 Y N 1.632 121.985 120.300 0.088 0.000 2.457 146 Y HA 0.714 5.265 4.550 0.001 0.000 0.333 146 Y C 0.634 176.530 175.900 -0.008 0.000 1.119 146 Y CA -1.089 57.017 58.100 0.010 0.000 1.143 146 Y CB 1.951 40.368 38.460 -0.071 0.000 1.230 146 Y HN -0.006 nan 8.280 nan 0.000 0.469 147 T N 2.174 116.798 114.554 0.116 0.000 2.928 147 T HA 0.475 4.825 4.350 0.001 0.000 0.296 147 T C -1.203 173.450 174.700 -0.077 0.000 1.000 147 T CA -0.630 61.465 62.100 -0.008 0.000 0.989 147 T CB 1.233 70.068 68.868 -0.055 0.000 1.005 147 T HN 0.329 nan 8.240 nan 0.000 0.442 148 V N 5.150 125.018 119.914 -0.076 0.000 2.495 148 V HA 0.635 4.756 4.120 0.001 0.000 0.298 148 V C -0.564 175.510 176.094 -0.033 0.000 1.031 148 V CA -0.761 61.483 62.300 -0.094 0.000 0.871 148 V CB 1.655 33.451 31.823 -0.044 0.000 0.988 148 V HN 0.699 nan 8.190 nan 0.000 0.432 149 L N 3.721 124.929 121.223 -0.025 0.000 2.381 149 L HA 0.641 4.982 4.340 0.001 0.000 0.268 149 L C -1.316 175.572 176.870 0.029 0.000 0.997 149 L CA -0.659 54.184 54.840 0.004 0.000 0.818 149 L CB 2.451 44.474 42.059 -0.060 0.000 1.310 149 L HN 0.605 nan 8.230 nan 0.000 0.416 150 D N 3.222 123.645 120.400 0.038 0.000 2.440 150 D HA 0.457 5.097 4.640 0.001 0.000 0.239 150 D C -0.552 175.745 176.300 -0.005 0.000 1.084 150 D CA -0.362 53.646 54.000 0.012 0.000 0.843 150 D CB 1.694 42.499 40.800 0.008 0.000 1.097 150 D HN 0.217 nan 8.370 nan 0.000 0.531 151 L N 2.247 123.443 121.223 -0.045 0.000 2.410 151 L HA 0.236 4.576 4.340 0.001 0.000 0.273 151 L C 0.552 177.368 176.870 -0.092 0.000 1.152 151 L CA -0.329 54.485 54.840 -0.043 0.000 0.855 151 L CB 0.472 42.511 42.059 -0.034 0.000 1.129 151 L HN 0.211 nan 8.230 nan 0.000 0.463 152 K N 3.186 123.567 120.400 -0.033 0.000 2.234 152 K HA 0.092 4.412 4.320 0.001 0.000 0.282 152 K C -0.236 176.309 176.600 -0.092 0.000 1.039 152 K CA -0.108 56.145 56.287 -0.056 0.000 0.928 152 K CB 0.422 32.934 32.500 0.020 0.000 1.039 152 K HN 0.480 nan 8.250 nan 0.000 0.470 153 D N 3.281 123.559 120.400 -0.204 0.000 2.697 153 D HA -0.239 4.401 4.640 0.001 0.000 0.235 153 D C 0.563 176.707 176.300 -0.261 0.000 1.167 153 D CA 0.927 54.755 54.000 -0.288 0.000 0.656 153 D CB -0.949 39.828 40.800 -0.038 0.000 1.025 153 D HN 0.644 nan 8.370 nan 0.000 0.419 154 A N 0.102 122.645 122.820 -0.462 0.000 1.859 154 A HA -0.235 4.085 4.320 0.001 0.000 0.217 154 A C 1.910 179.338 177.584 -0.261 0.000 1.198 154 A CA 1.514 53.211 52.037 -0.566 0.000 0.629 154 A CB -0.546 17.593 19.000 -1.435 0.000 0.830 154 A HN 0.293 nan 8.150 nan 0.000 0.446 155 F N -0.679 119.001 119.950 -0.450 0.000 2.091 155 F HA -0.170 4.358 4.527 0.001 0.000 0.299 155 F C 2.110 177.969 175.800 0.098 0.000 1.103 155 F CA 0.615 58.519 58.000 -0.161 0.000 1.228 155 F CB -1.578 37.253 39.000 -0.281 0.000 0.984 155 F HN 0.224 nan 8.300 nan 0.000 0.477 156 F N -0.674 119.358 119.950 0.137 0.000 2.408 156 F HA -0.156 4.372 4.527 0.001 0.000 0.300 156 F C 2.459 178.326 175.800 0.110 0.000 1.090 156 F CA -0.051 58.011 58.000 0.103 0.000 1.427 156 F CB -1.880 37.167 39.000 0.078 0.000 1.070 156 F HN 0.030 nan 8.300 nan 0.000 0.549 157 C N -0.185 119.306 119.300 0.318 0.000 2.448 157 C HA 0.048 4.509 4.460 0.001 0.000 0.280 157 C C 1.423 176.519 174.990 0.178 0.000 1.398 157 C CA -0.157 58.986 59.018 0.208 0.000 1.774 157 C CB -1.304 26.566 27.740 0.217 0.000 1.888 157 C HN 0.029 nan 8.230 nan 0.000 0.519 158 L N 1.818 123.198 121.223 0.263 0.000 2.260 158 L HA 0.315 4.655 4.340 0.001 0.000 0.289 158 L C 0.375 177.330 176.870 0.141 0.000 1.057 158 L CA -0.136 54.821 54.840 0.195 0.000 0.811 158 L CB 0.394 42.598 42.059 0.242 0.000 1.184 158 L HN 0.240 nan 8.230 nan 0.000 0.429 159 R N 3.021 123.578 120.500 0.094 0.000 2.694 159 R HA 0.406 4.746 4.340 0.001 0.000 0.268 159 R C -0.637 175.713 176.300 0.083 0.000 1.061 159 R CA -0.311 55.834 56.100 0.075 0.000 1.133 159 R CB 0.685 31.012 30.300 0.046 0.000 1.020 159 R HN 0.501 nan 8.270 nan 0.000 0.475 160 L N 2.137 123.406 121.223 0.077 0.000 2.296 160 L HA 0.244 4.584 4.340 0.001 0.000 0.286 160 L C 0.045 176.977 176.870 0.102 0.000 1.023 160 L CA -0.801 54.096 54.840 0.095 0.000 0.812 160 L CB 1.387 43.503 42.059 0.095 0.000 1.223 160 L HN 0.642 nan 8.230 nan 0.000 0.421 161 H N 5.457 124.552 119.070 0.042 0.000 2.928 161 H HA 0.010 4.566 4.556 0.001 0.000 0.338 161 H C -1.746 173.600 175.328 0.031 0.000 1.047 161 H CA -0.457 55.610 56.048 0.032 0.000 1.435 161 H CB 1.126 30.904 29.762 0.027 0.000 1.428 161 H HN 0.332 nan 8.280 nan 0.000 0.590 162 P HA -0.200 nan 4.420 nan 0.000 0.217 162 P C 1.135 178.499 177.300 0.106 0.000 1.151 162 P CA 2.017 65.079 63.100 -0.063 0.000 0.849 162 P CB 0.192 31.790 31.700 -0.170 0.000 0.787 163 T N -1.772 112.991 114.554 0.349 0.000 2.867 163 T HA -0.055 4.295 4.350 0.001 0.000 0.268 163 T C 1.695 176.458 174.700 0.104 0.000 1.057 163 T CA 1.482 63.720 62.100 0.230 0.000 1.136 163 T CB -0.536 68.458 68.868 0.210 0.000 0.874 163 T HN 0.110 nan 8.240 nan 0.000 0.466 164 S N 0.783 116.554 115.700 0.118 0.000 2.575 164 S HA 0.108 4.579 4.470 0.001 0.000 0.215 164 S C 1.914 176.537 174.600 0.038 0.000 0.966 164 S CA -0.099 58.111 58.200 0.017 0.000 0.911 164 S CB 0.049 63.280 63.200 0.052 0.000 0.780 164 S HN 0.502 nan 8.310 nan 0.000 0.514 165 Q N 1.241 121.095 119.800 0.090 0.000 2.079 165 Q HA -0.036 4.304 4.340 0.001 0.000 0.200 165 Q C -0.851 175.199 176.000 0.084 0.000 0.974 165 Q CA 1.300 57.186 55.803 0.137 0.000 0.840 165 Q CB -1.129 27.665 28.738 0.092 0.000 0.898 165 Q HN 0.390 nan 8.270 nan 0.000 0.430 166 P HA -0.177 nan 4.420 nan 0.000 0.219 166 P C 1.164 178.397 177.300 -0.111 0.000 1.146 166 P CA 0.852 63.961 63.100 0.015 0.000 0.808 166 P CB -0.013 31.732 31.700 0.075 0.000 0.779 167 L N -1.547 119.387 121.223 -0.480 0.000 2.127 167 L HA -0.092 4.248 4.340 0.001 0.000 0.211 167 L C 1.267 177.635 176.870 -0.837 0.000 1.089 167 L CA 1.885 56.017 54.840 -1.179 0.000 0.757 167 L CB -1.040 40.117 42.059 -1.503 0.000 0.899 167 L HN -0.125 nan 8.230 nan 0.000 0.434 168 F N 0.088 119.982 119.950 -0.094 0.000 2.668 168 F HA 0.476 5.003 4.527 0.000 0.000 0.297 168 F C 1.220 177.206 175.800 0.310 0.000 1.124 168 F CA -0.209 57.871 58.000 0.135 0.000 1.353 168 F CB -1.087 38.052 39.000 0.231 0.000 0.992 168 F HN 0.029 nan 8.300 nan 0.000 0.524 169 A N 1.070 124.063 122.820 0.287 0.000 2.425 169 A HA 0.527 4.848 4.320 0.001 0.000 0.242 169 A C -0.408 177.362 177.584 0.310 0.000 1.077 169 A CA 0.077 52.223 52.037 0.182 0.000 0.781 169 A CB -0.062 18.986 19.000 0.080 0.000 1.020 169 A HN 0.386 nan 8.150 nan 0.000 0.494 170 F N -1.398 118.620 119.950 0.114 0.000 2.686 170 F HA 0.673 5.201 4.527 0.001 0.000 0.311 170 F C -0.594 175.268 175.800 0.103 0.000 1.128 170 F CA -1.038 57.034 58.000 0.120 0.000 0.946 170 F CB 1.264 40.359 39.000 0.159 0.000 1.336 170 F HN 0.630 nan 8.300 nan 0.000 0.457 171 E N 2.033 122.408 120.200 0.292 0.000 2.283 171 E HA 0.138 4.488 4.350 0.001 0.000 0.278 171 E C -1.837 174.986 176.600 0.373 0.000 1.027 171 E CA -0.698 55.809 56.400 0.178 0.000 0.843 171 E CB 1.241 31.005 29.700 0.106 0.000 1.062 171 E HN 0.752 nan 8.360 nan 0.000 0.401 172 W N 6.650 127.957 121.300 0.011 0.000 2.647 172 W HA 0.322 4.982 4.660 0.001 0.000 0.328 172 W C -1.181 175.347 176.519 0.015 0.000 1.018 172 W CA -0.801 56.580 57.345 0.059 0.000 1.245 172 W CB 1.148 30.624 29.460 0.027 0.000 1.356 172 W HN 0.473 nan 8.180 nan 0.000 0.443 173 R N 3.805 123.799 120.500 -0.843 0.000 2.407 173 R HA 0.236 4.576 4.340 0.001 0.000 0.303 173 R C -0.768 174.970 176.300 -0.937 0.000 0.981 173 R CA -0.385 55.310 56.100 -0.676 0.000 0.905 173 R CB 1.627 31.683 30.300 -0.406 0.000 1.099 173 R HN 0.459 nan 8.270 nan 0.000 0.459 174 D N 3.724 123.829 120.400 -0.492 0.000 2.468 174 D HA 0.228 4.869 4.640 0.001 0.000 0.272 174 D C -1.951 174.252 176.300 -0.162 0.000 1.221 174 D CA -1.856 51.967 54.000 -0.295 0.000 0.860 174 D CB 1.218 41.955 40.800 -0.105 0.000 1.190 174 D HN 0.039 nan 8.370 nan 0.000 0.509 175 P HA -0.328 nan 4.420 nan 0.000 0.247 175 P C 1.061 178.321 177.300 -0.067 0.000 0.823 175 P CA 1.955 64.994 63.100 -0.103 0.000 1.117 175 P CB 0.237 31.885 31.700 -0.087 0.000 0.754 176 E N -1.610 118.562 120.200 -0.046 0.000 2.196 176 E HA -0.189 4.162 4.350 0.001 0.000 0.222 176 E C 0.942 177.526 176.600 -0.026 0.000 1.072 176 E CA 1.696 58.079 56.400 -0.029 0.000 0.902 176 E CB -0.348 29.341 29.700 -0.018 0.000 0.780 176 E HN 0.172 nan 8.360 nan 0.000 0.467 177 M N -1.380 118.205 119.600 -0.024 0.000 2.394 177 M HA 0.436 4.916 4.480 0.001 0.000 0.267 177 M C -0.609 175.690 176.300 -0.002 0.000 0.992 177 M CA 0.451 55.741 55.300 -0.016 0.000 0.858 177 M CB 1.390 33.986 32.600 -0.008 0.000 2.027 177 M HN 0.280 nan 8.290 nan 0.000 0.508 178 G N 3.428 112.228 108.800 0.000 0.000 3.218 178 G HA2 0.466 4.427 3.960 0.001 0.000 0.143 178 G HA3 0.466 4.427 3.960 0.001 0.000 0.143 178 G C -1.273 173.651 174.900 0.039 0.000 1.220 178 G CA -0.356 44.766 45.100 0.036 0.000 1.382 178 G HN 0.487 nan 8.290 nan 0.000 0.682 179 I N 1.966 122.578 120.570 0.070 0.000 2.662 179 I HA 0.284 4.455 4.170 0.001 0.000 0.291 179 I C 2.064 178.185 176.117 0.007 0.000 1.046 179 I CA 0.471 61.809 61.300 0.062 0.000 1.361 179 I CB 1.824 39.918 38.000 0.157 0.000 1.429 179 I HN 0.522 nan 8.210 nan 0.000 0.558 180 S N 2.110 117.807 115.700 -0.006 0.000 2.383 180 S HA 0.056 4.527 4.470 0.001 0.000 0.227 180 S C 1.213 175.796 174.600 -0.029 0.000 1.026 180 S CA 0.945 59.133 58.200 -0.021 0.000 0.981 180 S CB -0.234 62.952 63.200 -0.022 0.000 0.818 180 S HN 0.957 nan 8.310 nan 0.000 0.472 181 G N 0.106 108.891 108.800 -0.025 0.000 4.371 181 G HA2 0.153 4.114 3.960 0.001 0.000 0.160 181 G HA3 0.153 4.114 3.960 0.001 0.000 0.160 181 G C -0.695 174.186 174.900 -0.033 0.000 1.271 181 G CA -0.530 44.552 45.100 -0.030 0.000 0.982 181 G HN 0.416 nan 8.290 nan 0.000 0.318 182 Q N 0.400 120.159 119.800 -0.068 0.000 2.235 182 Q HA 0.779 5.119 4.340 0.001 0.000 0.256 182 Q C -0.963 174.886 176.000 -0.251 0.000 0.951 182 Q CA -0.291 55.426 55.803 -0.144 0.000 0.890 182 Q CB 2.380 31.056 28.738 -0.103 0.000 1.279 182 Q HN 0.342 nan 8.270 nan 0.000 0.444 183 L N 0.251 121.156 121.223 -0.529 0.000 2.350 183 L HA 0.737 5.077 4.340 0.001 0.000 0.260 183 L C -0.351 176.052 176.870 -0.779 0.000 1.015 183 L CA -0.683 53.764 54.840 -0.655 0.000 0.821 183 L CB 2.543 44.097 42.059 -0.842 0.000 1.370 183 L HN 0.582 nan 8.230 nan 0.000 0.416 184 T N -0.769 113.470 114.554 -0.525 0.000 2.792 184 T HA 0.528 4.878 4.350 0.001 0.000 0.303 184 T C -1.947 172.551 174.700 -0.337 0.000 1.310 184 T CA -0.417 61.485 62.100 -0.329 0.000 1.007 184 T CB 1.016 69.860 68.868 -0.040 0.000 1.335 184 T HN 0.377 nan 8.240 nan 0.000 0.504 185 W N 1.333 122.677 121.300 0.073 0.000 2.313 185 W HA 0.437 5.097 4.660 0.001 0.000 0.328 185 W C 1.553 178.056 176.519 -0.027 0.000 1.197 185 W CA -0.258 57.084 57.345 -0.006 0.000 1.235 185 W CB 0.682 30.116 29.460 -0.044 0.000 1.158 185 W HN 0.756 nan 8.180 nan 0.000 0.578 186 T N -1.547 113.100 114.554 0.156 0.000 3.054 186 T HA 0.343 4.694 4.350 0.001 0.000 0.255 186 T C 0.473 175.229 174.700 0.093 0.000 1.035 186 T CA -0.314 61.835 62.100 0.081 0.000 0.941 186 T CB 0.051 68.928 68.868 0.016 0.000 1.026 186 T HN 0.191 nan 8.240 nan 0.000 0.533 187 R N 0.282 120.865 120.500 0.139 0.000 2.888 187 R HA 0.554 4.894 4.340 0.001 0.000 0.264 187 R C -1.037 175.303 176.300 0.067 0.000 1.045 187 R CA -1.449 54.728 56.100 0.128 0.000 0.962 187 R CB 0.674 31.075 30.300 0.168 0.000 1.210 187 R HN 0.173 nan 8.270 nan 0.000 0.479 188 L N 4.791 126.055 121.223 0.068 0.000 2.513 188 L HA 0.168 4.509 4.340 0.001 0.000 0.272 188 L C -2.085 174.703 176.870 -0.137 0.000 1.187 188 L CA -0.534 54.254 54.840 -0.087 0.000 0.895 188 L CB 0.091 42.151 42.059 0.000 0.000 1.147 188 L HN 0.399 nan 8.230 nan 0.000 0.483 189 P HA 0.232 nan 4.420 nan 0.000 0.285 189 P C -1.397 175.680 177.300 -0.373 0.000 1.285 189 P CA -0.818 61.921 63.100 -0.601 0.000 0.854 189 P CB 1.055 31.994 31.700 -1.267 0.000 1.180 190 Q N -0.282 119.342 119.800 -0.294 0.000 2.394 190 Q HA 0.329 4.669 4.340 0.001 0.000 0.248 190 Q C 1.422 177.357 176.000 -0.109 0.000 0.992 190 Q CA 0.909 56.660 55.803 -0.086 0.000 0.888 190 Q CB -0.201 28.462 28.738 -0.125 0.000 1.257 190 Q HN 0.942 nan 8.270 nan 0.000 0.462 191 G N 1.073 109.864 108.800 -0.015 0.000 2.253 191 G HA2 -0.309 3.651 3.960 0.001 0.000 0.251 191 G HA3 -0.309 3.651 3.960 0.001 0.000 0.251 191 G C -0.233 174.729 174.900 0.102 0.000 0.998 191 G CA 0.179 45.297 45.100 0.029 0.000 0.621 191 G HN 0.509 nan 8.290 nan 0.000 0.524 192 F N 3.514 123.383 119.950 -0.134 0.000 2.445 192 F HA 0.503 5.031 4.527 0.001 0.000 0.359 192 F C 1.841 177.577 175.800 -0.107 0.000 1.101 192 F CA -0.945 57.008 58.000 -0.078 0.000 1.177 192 F CB 0.825 39.712 39.000 -0.190 0.000 1.110 192 F HN 0.291 nan 8.300 nan 0.000 0.522 193 K N 2.684 122.876 120.400 -0.347 0.000 2.173 193 K HA -0.250 4.070 4.320 0.001 0.000 0.207 193 K C 0.585 176.809 176.600 -0.626 0.000 1.046 193 K CA 2.106 58.149 56.287 -0.407 0.000 0.929 193 K CB -0.285 32.067 32.500 -0.247 0.000 0.720 193 K HN 0.468 nan 8.250 nan 0.000 0.453 194 N N 0.337 118.292 118.700 -1.243 0.000 2.336 194 N HA 0.070 4.811 4.740 0.001 0.000 0.189 194 N C 0.905 176.056 175.510 -0.600 0.000 1.113 194 N CA 0.321 52.861 53.050 -0.850 0.000 0.858 194 N CB 0.495 38.517 38.487 -0.775 0.000 0.970 194 N HN 0.208 nan 8.380 nan 0.000 0.471 195 S N 1.578 116.878 115.700 -0.668 0.000 2.353 195 S HA -0.062 4.409 4.470 0.001 0.000 0.222 195 S C -0.635 173.640 174.600 -0.542 0.000 1.035 195 S CA 1.185 58.950 58.200 -0.724 0.000 1.025 195 S CB -0.870 61.503 63.200 -1.379 0.000 0.902 195 S HN 0.294 nan 8.310 nan 0.000 0.440 196 P HA -0.074 nan 4.420 nan 0.000 0.214 196 P C 1.491 178.805 177.300 0.023 0.000 1.163 196 P CA 1.438 64.564 63.100 0.043 0.000 0.889 196 P CB -0.252 31.440 31.700 -0.012 0.000 0.790 197 T N -0.510 113.996 114.554 -0.079 0.000 2.777 197 T HA -0.080 4.270 4.350 0.001 0.000 0.266 197 T C 1.750 176.438 174.700 -0.020 0.000 1.040 197 T CA 1.056 63.120 62.100 -0.060 0.000 1.141 197 T CB -0.893 67.914 68.868 -0.101 0.000 0.868 197 T HN 0.035 nan 8.240 nan 0.000 0.444 198 L N -0.238 120.965 121.223 -0.033 0.000 2.056 198 L HA -0.012 4.328 4.340 0.001 0.000 0.207 198 L C 2.259 179.156 176.870 0.045 0.000 1.078 198 L CA 1.281 56.126 54.840 0.009 0.000 0.749 198 L CB -0.519 41.553 42.059 0.020 0.000 0.901 198 L HN 0.213 nan 8.230 nan 0.000 0.433 199 F N 1.261 121.211 119.950 0.000 0.000 2.113 199 F HA -0.252 4.276 4.527 0.001 0.000 0.297 199 F C 2.195 178.015 175.800 0.034 0.000 1.103 199 F CA 1.976 60.026 58.000 0.082 0.000 1.248 199 F CB -0.220 38.919 39.000 0.232 0.000 0.999 199 F HN 0.095 nan 8.300 nan 0.000 0.475 200 D N -0.038 120.392 120.400 0.050 0.000 2.104 200 D HA -0.212 4.429 4.640 0.001 0.000 0.194 200 D C 2.054 178.324 176.300 -0.050 0.000 0.994 200 D CA 1.910 55.890 54.000 -0.034 0.000 0.830 200 D CB -0.130 40.698 40.800 0.047 0.000 0.959 200 D HN 0.505 nan 8.370 nan 0.000 0.452 201 E N -0.147 120.051 120.200 -0.004 0.000 2.106 201 E HA -0.132 4.218 4.350 0.001 0.000 0.192 201 E C 2.157 178.740 176.600 -0.028 0.000 0.984 201 E CA 0.846 57.264 56.400 0.030 0.000 0.806 201 E CB -0.157 29.551 29.700 0.013 0.000 0.750 201 E HN 0.342 nan 8.360 nan 0.000 0.458 202 A N 1.440 124.187 122.820 -0.122 0.000 1.902 202 A HA -0.163 4.157 4.320 0.001 0.000 0.217 202 A C 2.185 179.652 177.584 -0.194 0.000 1.181 202 A CA 1.048 53.010 52.037 -0.126 0.000 0.623 202 A CB -0.503 18.425 19.000 -0.121 0.000 0.818 202 A HN 0.215 nan 8.150 nan 0.000 0.443 203 L N -1.123 119.823 121.223 -0.462 0.000 2.141 203 L HA -0.118 4.222 4.340 0.001 0.000 0.209 203 L C 2.275 178.952 176.870 -0.321 0.000 1.094 203 L CA 1.900 56.406 54.840 -0.556 0.000 0.763 203 L CB -0.724 40.806 42.059 -0.882 0.000 0.908 203 L HN 0.490 nan 8.230 nan 0.000 0.437 204 H N -0.039 118.911 119.070 -0.201 0.000 2.387 204 H HA -0.057 4.499 4.556 0.001 0.000 0.299 204 H C 2.355 177.645 175.328 -0.063 0.000 1.090 204 H CA 1.656 57.640 56.048 -0.106 0.000 1.332 204 H CB 0.181 29.899 29.762 -0.073 0.000 1.386 204 H HN 0.379 nan 8.280 nan 0.000 0.516 205 R N 0.190 120.728 120.500 0.063 0.000 2.075 205 R HA -0.094 4.247 4.340 0.001 0.000 0.232 205 R C 1.723 178.048 176.300 0.042 0.000 1.126 205 R CA 1.246 57.375 56.100 0.047 0.000 0.963 205 R CB 0.038 30.358 30.300 0.032 0.000 0.858 205 R HN 0.262 nan 8.270 nan 0.000 0.435 206 D N 0.502 120.914 120.400 0.021 0.000 2.224 206 D HA -0.055 4.585 4.640 0.001 0.000 0.205 206 D C 1.490 177.813 176.300 0.039 0.000 0.965 206 D CA 0.965 54.995 54.000 0.051 0.000 0.852 206 D CB 0.207 41.078 40.800 0.118 0.000 0.947 206 D HN 0.198 nan 8.370 nan 0.000 0.494 207 L N -0.044 121.178 121.223 -0.001 0.000 2.640 207 L HA 0.288 4.628 4.340 0.001 0.000 0.230 207 L C 2.112 179.065 176.870 0.139 0.000 1.123 207 L CA -0.150 54.710 54.840 0.033 0.000 0.900 207 L CB 0.126 42.125 42.059 -0.100 0.000 1.146 207 L HN -0.111 nan 8.230 nan 0.000 0.484 208 A N 0.902 123.790 122.820 0.114 0.000 1.865 208 A HA -0.304 4.017 4.320 0.001 0.000 0.217 208 A C 1.956 179.612 177.584 0.121 0.000 1.191 208 A CA 2.403 54.509 52.037 0.115 0.000 0.623 208 A CB -0.503 18.545 19.000 0.079 0.000 0.826 208 A HN 0.431 nan 8.150 nan 0.000 0.444 209 D N -1.485 118.984 120.400 0.116 0.000 2.104 209 D HA -0.197 4.443 4.640 0.001 0.000 0.194 209 D C 1.675 178.052 176.300 0.127 0.000 0.994 209 D CA 1.615 55.673 54.000 0.097 0.000 0.830 209 D CB -0.316 40.537 40.800 0.088 0.000 0.959 209 D HN 0.382 nan 8.370 nan 0.000 0.452 210 F N 1.158 121.149 119.950 0.068 0.000 2.161 210 F HA -0.106 4.421 4.527 0.000 0.000 0.300 210 F C 2.251 178.157 175.800 0.177 0.000 1.089 210 F CA 1.492 59.581 58.000 0.148 0.000 1.282 210 F CB -0.160 38.909 39.000 0.115 0.000 1.010 210 F HN -0.131 nan 8.300 nan 0.000 0.485 211 R N 0.241 120.923 120.500 0.304 0.000 2.096 211 R HA -0.127 4.213 4.340 0.001 0.000 0.235 211 R C 2.310 178.620 176.300 0.016 0.000 1.127 211 R CA 1.902 58.109 56.100 0.179 0.000 0.968 211 R CB -0.483 29.925 30.300 0.180 0.000 0.861 211 R HN 0.389 nan 8.270 nan 0.000 0.440 212 I N 0.753 121.320 120.570 -0.004 0.000 2.315 212 I HA -0.228 3.942 4.170 0.001 0.000 0.248 212 I C 1.855 177.880 176.117 -0.153 0.000 1.117 212 I CA 1.024 62.292 61.300 -0.053 0.000 1.404 212 I CB -0.162 37.822 38.000 -0.027 0.000 1.071 212 I HN 0.143 nan 8.210 nan 0.000 0.419 213 Q N -0.046 119.589 119.800 -0.275 0.000 2.472 213 Q HA -0.002 4.338 4.340 0.001 0.000 0.208 213 Q C 0.165 175.657 176.000 -0.846 0.000 0.958 213 Q CA 0.942 56.437 55.803 -0.513 0.000 0.932 213 Q CB -0.078 28.314 28.738 -0.576 0.000 1.007 213 Q HN 0.609 nan 8.270 nan 0.000 0.508 214 H N -0.816 118.068 119.070 -0.309 0.000 2.379 214 H HA 0.223 4.779 4.556 0.001 0.000 0.229 214 H C -1.814 173.429 175.328 -0.142 0.000 1.423 214 H CA -1.725 54.152 56.048 -0.284 0.000 1.375 214 H CB 1.100 30.538 29.762 -0.541 0.000 1.592 214 H HN -0.013 nan 8.280 nan 0.000 0.507 215 P HA -0.152 nan 4.420 nan 0.000 0.216 215 P C 1.153 178.482 177.300 0.048 0.000 1.150 215 P CA 1.236 64.338 63.100 0.003 0.000 0.843 215 P CB 0.512 32.203 31.700 -0.014 0.000 0.787 216 D N -1.178 119.267 120.400 0.074 0.000 2.317 216 D HA 0.017 4.658 4.640 0.001 0.000 0.211 216 D C 0.963 177.400 176.300 0.228 0.000 0.966 216 D CA 0.494 54.583 54.000 0.148 0.000 0.876 216 D CB -0.028 40.843 40.800 0.118 0.000 0.927 216 D HN 0.234 nan 8.370 nan 0.000 0.519 217 L N 0.770 122.081 121.223 0.146 0.000 2.439 217 L HA 0.334 4.674 4.340 0.001 0.000 0.261 217 L C 0.342 177.236 176.870 0.040 0.000 1.153 217 L CA -0.363 54.561 54.840 0.140 0.000 0.808 217 L CB 1.286 43.422 42.059 0.130 0.000 1.126 217 L HN -0.264 nan 8.230 nan 0.000 0.460 218 I N 2.955 123.519 120.570 -0.010 0.000 2.411 218 I HA 0.251 4.421 4.170 0.001 0.000 0.284 218 I C -0.994 175.127 176.117 0.007 0.000 1.012 218 I CA -0.494 60.764 61.300 -0.070 0.000 1.119 218 I CB 1.955 39.813 38.000 -0.236 0.000 1.261 218 I HN 0.270 nan 8.210 nan 0.000 0.448 219 L N 8.129 129.377 121.223 0.042 0.000 2.305 219 L HA 0.585 4.926 4.340 0.001 0.000 0.284 219 L C -1.341 175.542 176.870 0.020 0.000 1.013 219 L CA -0.369 54.489 54.840 0.030 0.000 0.819 219 L CB 1.260 43.367 42.059 0.079 0.000 1.227 219 L HN 0.368 nan 8.230 nan 0.000 0.417 220 L N 4.848 126.063 121.223 -0.013 0.000 2.307 220 L HA 0.564 4.904 4.340 0.001 0.000 0.284 220 L C -0.320 176.599 176.870 0.082 0.000 1.023 220 L CA 0.072 54.945 54.840 0.055 0.000 0.810 220 L CB 1.735 43.834 42.059 0.067 0.000 1.231 220 L HN 0.631 nan 8.230 nan 0.000 0.423 221 Q N 2.835 122.700 119.800 0.108 0.000 2.330 221 Q HA 0.370 4.710 4.340 0.001 0.000 0.269 221 Q C -1.690 174.420 176.000 0.183 0.000 1.022 221 Q CA -0.560 55.272 55.803 0.048 0.000 0.796 221 Q CB 2.542 31.118 28.738 -0.269 0.000 1.271 221 Q HN 0.474 nan 8.270 nan 0.000 0.450 222 Y N 4.281 124.622 120.300 0.068 0.000 2.681 222 Y HA 0.256 4.806 4.550 0.001 0.000 0.347 222 Y C 0.249 176.174 175.900 0.042 0.000 1.029 222 Y CA -0.396 57.730 58.100 0.043 0.000 1.279 222 Y CB -0.061 38.385 38.460 -0.025 0.000 1.096 222 Y HN 0.651 nan 8.280 nan 0.000 0.580 223 V N 1.187 121.000 119.914 -0.169 0.000 0.686 223 V HA -0.524 3.597 4.120 0.001 0.000 0.092 223 V C 1.268 177.456 176.094 0.157 0.000 0.848 223 V CA 2.199 64.510 62.300 0.019 0.000 3.112 223 V CB -1.058 30.658 31.823 -0.177 0.000 0.231 223 V HN 0.791 nan 8.190 nan 0.000 0.166 224 D N 0.848 121.204 120.400 -0.073 0.000 2.340 224 D HA 0.124 4.764 4.640 0.001 0.000 0.217 224 D C 0.034 176.324 176.300 -0.018 0.000 1.081 224 D CA 0.399 54.329 54.000 -0.117 0.000 0.842 224 D CB -0.273 40.278 40.800 -0.415 0.000 0.934 224 D HN 0.714 nan 8.370 nan 0.000 0.511 225 D N 1.181 121.629 120.400 0.079 0.000 2.392 225 D HA 0.286 4.927 4.640 0.001 0.000 0.228 225 D C 0.016 176.500 176.300 0.307 0.000 1.074 225 D CA -0.321 53.789 54.000 0.183 0.000 0.838 225 D CB 1.903 42.797 40.800 0.157 0.000 1.067 225 D HN 0.146 nan 8.370 nan 0.000 0.511 226 L N 2.069 123.405 121.223 0.188 0.000 2.325 226 L HA 0.537 4.878 4.340 0.001 0.000 0.278 226 L C -0.482 176.290 176.870 -0.164 0.000 1.023 226 L CA -1.125 53.739 54.840 0.040 0.000 0.811 226 L CB 1.774 43.784 42.059 -0.083 0.000 1.249 226 L HN 0.104 nan 8.230 nan 0.000 0.431 227 L N 3.989 125.005 121.223 -0.346 0.000 2.404 227 L HA 0.535 4.876 4.340 0.001 0.000 0.272 227 L C -1.305 175.414 176.870 -0.251 0.000 0.980 227 L CA -0.343 54.160 54.840 -0.563 0.000 0.836 227 L CB 1.668 43.014 42.059 -1.188 0.000 1.238 227 L HN 0.449 nan 8.230 nan 0.000 0.408 228 L N 5.260 126.399 121.223 -0.140 0.000 2.282 228 L HA 0.899 5.239 4.340 0.001 0.000 0.288 228 L C -0.434 176.489 176.870 0.088 0.000 1.033 228 L CA -0.067 54.760 54.840 -0.022 0.000 0.807 228 L CB 1.381 43.430 42.059 -0.018 0.000 1.209 228 L HN 0.782 nan 8.230 nan 0.000 0.423 229 A N 4.529 127.430 122.820 0.134 0.000 2.330 229 A HA 0.937 5.258 4.320 0.001 0.000 0.313 229 A C -0.723 177.034 177.584 0.289 0.000 1.124 229 A CA -0.013 52.182 52.037 0.264 0.000 0.774 229 A CB 1.145 20.323 19.000 0.296 0.000 1.198 229 A HN 0.989 nan 8.150 nan 0.000 0.465 230 A N 1.420 124.420 122.820 0.300 0.000 2.387 230 A HA 0.759 5.080 4.320 0.001 0.000 0.303 230 A C 0.870 178.553 177.584 0.164 0.000 1.145 230 A CA 0.092 52.312 52.037 0.305 0.000 0.801 230 A CB 0.533 19.628 19.000 0.158 0.000 1.342 230 A HN 0.710 nan 8.150 nan 0.000 0.440 231 T N 0.750 115.255 114.554 -0.081 0.000 2.894 231 T HA 0.091 4.442 4.350 0.001 0.000 0.258 231 T C 1.017 175.751 174.700 0.056 0.000 1.043 231 T CA 1.565 63.556 62.100 -0.181 0.000 1.141 231 T CB -0.261 68.424 68.868 -0.304 0.000 0.873 231 T HN 1.000 nan 8.240 nan 0.000 0.449 232 S N 0.149 115.793 115.700 -0.092 0.000 2.677 232 S HA 0.470 4.940 4.470 0.001 0.000 0.304 232 S C 0.712 174.730 174.600 -0.970 0.000 1.108 232 S CA -0.910 57.047 58.200 -0.406 0.000 0.944 232 S CB 2.472 65.505 63.200 -0.278 0.000 1.127 232 S HN 0.268 nan 8.310 nan 0.000 0.511 233 E N -0.451 118.671 120.200 -1.798 0.000 2.150 233 E HA -0.138 4.213 4.350 0.001 0.000 0.193 233 E C 1.617 177.839 176.600 -0.630 0.000 0.985 233 E CA 0.828 56.201 56.400 -1.711 0.000 0.814 233 E CB -0.141 28.351 29.700 -2.014 0.000 0.752 233 E HN 0.605 nan 8.360 nan 0.000 0.466 234 L N 1.311 122.265 121.223 -0.448 0.000 2.056 234 L HA -0.126 4.215 4.340 0.001 0.000 0.207 234 L C 1.491 178.291 176.870 -0.117 0.000 1.078 234 L CA 1.891 56.606 54.840 -0.209 0.000 0.749 234 L CB -0.278 41.685 42.059 -0.160 0.000 0.901 234 L HN 0.047 nan 8.230 nan 0.000 0.433 235 D N -1.342 118.979 120.400 -0.131 0.000 2.144 235 D HA -0.209 4.431 4.640 0.001 0.000 0.200 235 D C 2.354 178.655 176.300 0.001 0.000 0.978 235 D CA 1.388 55.362 54.000 -0.042 0.000 0.833 235 D CB -0.622 40.158 40.800 -0.032 0.000 0.961 235 D HN 0.477 nan 8.370 nan 0.000 0.470 236 C N 0.666 119.953 119.300 -0.022 0.000 2.440 236 C HA -0.099 4.361 4.460 0.001 0.000 0.278 236 C C 2.546 177.596 174.990 0.101 0.000 1.295 236 C CA 0.697 59.750 59.018 0.058 0.000 1.738 236 C CB -0.910 26.897 27.740 0.111 0.000 1.987 236 C HN 0.320 nan 8.230 nan 0.000 0.492 237 Q N -0.142 119.720 119.800 0.104 0.000 1.975 237 Q HA -0.271 4.069 4.340 0.001 0.000 0.205 237 Q C 2.287 178.455 176.000 0.279 0.000 0.990 237 Q CA 2.106 58.071 55.803 0.270 0.000 0.845 237 Q CB -0.322 28.515 28.738 0.164 0.000 0.913 237 Q HN 0.739 nan 8.270 nan 0.000 0.420 238 Q N -0.347 119.543 119.800 0.149 0.000 2.167 238 Q HA -0.084 4.256 4.340 0.001 0.000 0.202 238 Q C 2.129 178.193 176.000 0.106 0.000 0.970 238 Q CA 1.038 56.922 55.803 0.136 0.000 0.855 238 Q CB -0.186 28.603 28.738 0.086 0.000 0.911 238 Q HN 0.479 nan 8.270 nan 0.000 0.438 239 G N 0.414 109.254 108.800 0.068 0.000 2.404 239 G HA2 -0.240 3.721 3.960 0.001 0.000 0.215 239 G HA3 -0.240 3.721 3.960 0.001 0.000 0.215 239 G C 1.407 176.337 174.900 0.050 0.000 1.174 239 G CA 1.263 46.368 45.100 0.008 0.000 0.780 239 G HN 0.246 nan 8.290 nan 0.000 0.537 240 T N 0.642 115.239 114.554 0.072 0.000 2.788 240 T HA -0.070 4.280 4.350 0.001 0.000 0.268 240 T C 2.521 177.211 174.700 -0.017 0.000 1.044 240 T CA 1.155 63.254 62.100 -0.003 0.000 1.139 240 T CB -0.117 68.712 68.868 -0.064 0.000 0.867 240 T HN 0.267 nan 8.240 nan 0.000 0.454 241 R N 1.068 121.681 120.500 0.189 0.000 2.081 241 R HA 0.054 4.394 4.340 0.001 0.000 0.235 241 R C 2.809 179.070 176.300 -0.064 0.000 1.131 241 R CA 1.334 57.516 56.100 0.136 0.000 0.960 241 R CB -0.443 30.153 30.300 0.494 0.000 0.856 241 R HN 0.340 nan 8.270 nan 0.000 0.436 242 A N 1.090 123.956 122.820 0.078 0.000 1.930 242 A HA -0.123 4.197 4.320 0.001 0.000 0.217 242 A C 2.055 179.724 177.584 0.143 0.000 1.175 242 A CA 0.930 53.062 52.037 0.159 0.000 0.627 242 A CB -0.372 18.721 19.000 0.155 0.000 0.815 242 A HN 0.223 nan 8.150 nan 0.000 0.443 243 L N -0.185 121.031 121.223 -0.012 0.000 2.005 243 L HA -0.053 4.287 4.340 0.001 0.000 0.207 243 L C 2.289 178.920 176.870 -0.399 0.000 1.072 243 L CA 1.697 56.285 54.840 -0.419 0.000 0.744 243 L CB -0.662 41.090 42.059 -0.512 0.000 0.895 243 L HN 0.380 nan 8.230 nan 0.000 0.433 244 L N -0.687 120.248 121.223 -0.479 0.000 2.042 244 L HA -0.265 4.076 4.340 0.001 0.000 0.210 244 L C 2.690 179.277 176.870 -0.472 0.000 1.076 244 L CA 1.619 56.079 54.840 -0.633 0.000 0.749 244 L CB -0.657 40.790 42.059 -1.019 0.000 0.893 244 L HN 0.423 nan 8.230 nan 0.000 0.432 245 Q N -0.093 119.471 119.800 -0.393 0.000 2.030 245 Q HA -0.192 4.148 4.340 0.001 0.000 0.204 245 Q C 2.078 178.074 176.000 -0.008 0.000 0.986 245 Q CA 2.717 58.496 55.803 -0.040 0.000 0.843 245 Q CB -0.502 28.323 28.738 0.146 0.000 0.904 245 Q HN 0.381 nan 8.270 nan 0.000 0.420 246 T N 1.083 115.628 114.554 -0.015 0.000 2.674 246 T HA -0.116 4.235 4.350 0.001 0.000 0.265 246 T C 1.793 176.487 174.700 -0.011 0.000 1.039 246 T CA 1.475 63.588 62.100 0.022 0.000 1.150 246 T CB -0.397 68.500 68.868 0.049 0.000 0.864 246 T HN 0.233 nan 8.240 nan 0.000 0.427 247 L N 0.679 121.844 121.223 -0.096 0.000 2.013 247 L HA -0.113 4.227 4.340 0.001 0.000 0.212 247 L C 3.020 179.915 176.870 0.042 0.000 1.073 247 L CA 1.596 56.427 54.840 -0.016 0.000 0.753 247 L CB -1.090 40.884 42.059 -0.141 0.000 0.890 247 L HN 0.388 nan 8.230 nan 0.000 0.432 248 G N -0.381 108.391 108.800 -0.047 0.000 2.418 248 G HA2 -0.246 3.715 3.960 0.001 0.000 0.217 248 G HA3 -0.246 3.715 3.960 0.001 0.000 0.217 248 G C 1.386 176.293 174.900 0.012 0.000 1.158 248 G CA 0.660 45.746 45.100 -0.023 0.000 0.771 248 G HN 0.342 nan 8.290 nan 0.000 0.545 249 N N 0.394 119.111 118.700 0.029 0.000 2.331 249 N HA 0.016 4.757 4.740 0.001 0.000 0.180 249 N C 2.120 177.644 175.510 0.023 0.000 1.019 249 N CA 0.475 53.546 53.050 0.035 0.000 0.881 249 N CB -0.076 38.443 38.487 0.054 0.000 0.972 249 N HN 0.298 nan 8.380 nan 0.000 0.435 250 L N -0.454 120.794 121.223 0.042 0.000 2.395 250 L HA 0.102 4.443 4.340 0.001 0.000 0.218 250 L C 1.294 178.068 176.870 -0.161 0.000 1.130 250 L CA 0.525 55.380 54.840 0.024 0.000 0.826 250 L CB -0.150 42.033 42.059 0.208 0.000 0.941 250 L HN 0.227 nan 8.230 nan 0.000 0.451 251 G N -1.692 107.023 108.800 -0.142 0.000 2.163 251 G HA2 -0.254 3.706 3.960 0.001 0.000 0.213 251 G HA3 -0.254 3.706 3.960 0.001 0.000 0.213 251 G C -0.119 174.600 174.900 -0.301 0.000 0.991 251 G CA -0.571 44.394 45.100 -0.225 0.000 0.653 251 G HN 0.172 nan 8.290 nan 0.000 0.518 252 Y N 0.316 120.623 120.300 0.013 0.000 2.432 252 Y HA 0.848 5.399 4.550 0.001 0.000 0.322 252 Y C 0.992 176.883 175.900 -0.015 0.000 1.246 252 Y CA -0.768 57.346 58.100 0.025 0.000 1.268 252 Y CB 0.888 39.361 38.460 0.021 0.000 1.276 252 Y HN 0.009 nan 8.280 nan 0.000 0.499 253 R N 0.912 121.508 120.500 0.160 0.000 2.538 253 R HA 0.681 5.021 4.340 0.001 0.000 0.292 253 R C -1.191 175.146 176.300 0.061 0.000 1.008 253 R CA -1.064 55.080 56.100 0.072 0.000 0.896 253 R CB 1.736 32.090 30.300 0.089 0.000 1.187 253 R HN 0.764 nan 8.270 nan 0.000 0.440 254 A N 1.383 124.210 122.820 0.012 0.000 2.295 254 A HA 0.438 4.758 4.320 0.001 0.000 0.318 254 A C 0.079 177.843 177.584 0.300 0.000 1.134 254 A CA -0.418 51.663 52.037 0.073 0.000 0.827 254 A CB 1.164 20.116 19.000 -0.080 0.000 1.136 254 A HN 0.562 nan 8.150 nan 0.000 0.493 255 S N 1.214 117.063 115.700 0.248 0.000 2.430 255 S HA 0.379 4.850 4.470 0.001 0.000 0.282 255 S C 1.249 175.998 174.600 0.248 0.000 1.186 255 S CA -0.077 58.253 58.200 0.217 0.000 1.060 255 S CB 0.274 63.528 63.200 0.090 0.000 0.966 255 S HN 1.295 nan 8.310 nan 0.000 0.501 256 A N 5.618 128.536 122.820 0.163 0.000 1.933 256 A HA -0.061 4.259 4.320 0.001 0.000 0.218 256 A C 2.073 179.503 177.584 -0.257 0.000 1.175 256 A CA 1.817 53.631 52.037 -0.371 0.000 0.628 256 A CB -0.597 18.086 19.000 -0.527 0.000 0.814 256 A HN 0.782 nan 8.150 nan 0.000 0.444 257 K N 0.456 120.791 120.400 -0.107 0.000 2.026 257 K HA -0.088 4.233 4.320 0.001 0.000 0.208 257 K C 1.735 178.300 176.600 -0.058 0.000 1.048 257 K CA 2.031 58.270 56.287 -0.080 0.000 0.929 257 K CB -0.265 32.210 32.500 -0.040 0.000 0.713 257 K HN 0.469 nan 8.250 nan 0.000 0.439 258 K N 0.312 120.697 120.400 -0.024 0.000 2.366 258 K HA 0.176 4.497 4.320 0.001 0.000 0.198 258 K C 0.349 176.945 176.600 -0.006 0.000 1.044 258 K CA 0.376 56.657 56.287 -0.010 0.000 0.973 258 K CB -0.013 32.490 32.500 0.006 0.000 0.767 258 K HN 0.203 nan 8.250 nan 0.000 0.475 259 A N 2.280 125.098 122.820 -0.004 0.000 2.584 259 A HA -0.107 4.214 4.320 0.001 0.000 0.239 259 A C -0.336 177.220 177.584 -0.046 0.000 1.043 259 A CA 0.587 52.627 52.037 0.005 0.000 0.756 259 A CB -0.012 19.000 19.000 0.021 0.000 0.963 259 A HN 0.277 nan 8.150 nan 0.000 0.511 260 Q N 2.031 121.810 119.800 -0.036 0.000 2.456 260 Q HA 0.448 4.788 4.340 0.001 0.000 0.252 260 Q C -0.955 175.005 176.000 -0.068 0.000 1.042 260 Q CA -0.026 55.753 55.803 -0.040 0.000 0.766 260 Q CB 1.335 30.068 28.738 -0.008 0.000 1.196 260 Q HN 0.747 nan 8.270 nan 0.000 0.504 261 I N 0.563 121.060 120.570 -0.123 0.000 2.440 261 I HA 0.096 4.267 4.170 0.001 0.000 0.294 261 I C 0.664 176.758 176.117 -0.040 0.000 0.995 261 I CA -0.814 60.367 61.300 -0.197 0.000 1.306 261 I CB 1.364 39.065 38.000 -0.499 0.000 1.407 261 I HN 0.747 nan 8.210 nan 0.000 0.501 262 C N 4.294 123.604 119.300 0.017 0.000 3.600 262 C HA -0.180 4.280 4.460 0.001 0.000 0.277 262 C C 0.929 176.082 174.990 0.272 0.000 1.464 262 C CA 0.270 59.413 59.018 0.207 0.000 2.016 262 C CB -2.877 25.013 27.740 0.250 0.000 1.315 262 C HN 0.642 nan 8.230 nan 0.000 0.615 263 Q N -0.143 119.734 119.800 0.128 0.000 2.260 263 Q HA 0.274 4.614 4.340 0.001 0.000 0.238 263 Q C 1.022 176.959 176.000 -0.105 0.000 0.948 263 Q CA -0.134 55.694 55.803 0.041 0.000 0.895 263 Q CB 0.807 29.566 28.738 0.035 0.000 1.218 263 Q HN 0.571 nan 8.270 nan 0.000 0.470 264 K N 0.371 120.601 120.400 -0.283 0.000 2.374 264 K HA 0.083 4.403 4.320 0.001 0.000 0.196 264 K C 0.281 176.794 176.600 -0.146 0.000 1.023 264 K CA 0.200 56.189 56.287 -0.497 0.000 1.103 264 K CB 0.762 32.842 32.500 -0.700 0.000 0.848 264 K HN 0.456 nan 8.250 nan 0.000 0.528 265 Q N 1.254 121.044 119.800 -0.017 0.000 2.271 265 Q HA 0.337 4.677 4.340 0.001 0.000 0.268 265 Q C -1.553 174.487 176.000 0.066 0.000 1.021 265 Q CA -0.638 55.195 55.803 0.051 0.000 0.802 265 Q CB 2.164 30.899 28.738 -0.004 0.000 1.282 265 Q HN 0.012 nan 8.270 nan 0.000 0.431 266 V N -0.363 119.590 119.914 0.064 0.000 3.216 266 V HA 0.647 4.768 4.120 0.001 0.000 0.302 266 V C -1.493 174.610 176.094 0.015 0.000 1.286 266 V CA -1.169 61.150 62.300 0.031 0.000 1.048 266 V CB 2.183 34.023 31.823 0.028 0.000 1.081 266 V HN 0.688 nan 8.190 nan 0.000 0.442 267 K N 1.540 121.959 120.400 0.032 0.000 2.213 267 K HA 0.667 4.988 4.320 0.001 0.000 0.270 267 K C -1.878 174.799 176.600 0.128 0.000 1.002 267 K CA -0.492 55.825 56.287 0.050 0.000 0.868 267 K CB 1.536 34.049 32.500 0.022 0.000 1.093 267 K HN 0.777 nan 8.250 nan 0.000 0.454 268 Y N 3.346 123.617 120.300 -0.048 0.000 2.362 268 Y HA 0.175 4.725 4.550 0.001 0.000 0.326 268 Y C -0.240 175.653 175.900 -0.013 0.000 1.083 268 Y CA -1.031 57.036 58.100 -0.055 0.000 1.073 268 Y CB 0.720 39.114 38.460 -0.110 0.000 1.211 268 Y HN 0.615 nan 8.280 nan 0.000 0.433 269 L N 6.023 126.961 121.223 -0.475 0.000 3.717 269 L HA -0.299 4.041 4.340 0.001 0.000 0.414 269 L C 1.042 177.765 176.870 -0.245 0.000 1.228 269 L CA 1.187 55.751 54.840 -0.459 0.000 0.918 269 L CB -1.707 39.949 42.059 -0.673 0.000 1.865 269 L HN 1.238 nan 8.230 nan 0.000 0.922 270 G N -2.109 106.573 108.800 -0.198 0.000 2.143 270 G HA2 -0.330 3.631 3.960 0.001 0.000 0.248 270 G HA3 -0.330 3.631 3.960 0.001 0.000 0.248 270 G C -0.164 174.538 174.900 -0.329 0.000 0.991 270 G CA 0.517 45.465 45.100 -0.253 0.000 0.689 270 G HN 0.495 nan 8.290 nan 0.000 0.522 271 Y N -1.767 118.462 120.300 -0.117 0.000 2.524 271 Y HA 0.669 5.219 4.550 0.001 0.000 0.344 271 Y C 0.125 175.985 175.900 -0.067 0.000 1.012 271 Y CA -1.285 56.759 58.100 -0.093 0.000 1.068 271 Y CB 1.926 40.319 38.460 -0.111 0.000 1.249 271 Y HN 0.155 nan 8.280 nan 0.000 0.468 272 L N 3.816 125.114 121.223 0.125 0.000 2.277 272 L HA 0.488 4.828 4.340 0.001 0.000 0.284 272 L C -1.702 175.187 176.870 0.032 0.000 1.028 272 L CA -0.536 54.335 54.840 0.052 0.000 0.835 272 L CB 0.153 42.227 42.059 0.025 0.000 1.215 272 L HN 0.441 nan 8.230 nan 0.000 0.425 273 L N 5.848 127.062 121.223 -0.015 0.000 2.278 273 L HA 0.507 4.847 4.340 0.001 0.000 0.287 273 L C -0.074 176.803 176.870 0.013 0.000 1.072 273 L CA 0.287 55.081 54.840 -0.077 0.000 0.819 273 L CB 0.641 42.517 42.059 -0.304 0.000 1.176 273 L HN 0.591 nan 8.230 nan 0.000 0.435 274 K N 2.973 123.391 120.400 0.031 0.000 2.553 274 K HA 0.317 4.637 4.320 0.001 0.000 0.250 274 K C -0.504 176.113 176.600 0.027 0.000 0.953 274 K CA -0.415 55.895 56.287 0.040 0.000 0.800 274 K CB 0.983 33.488 32.500 0.009 0.000 1.243 274 K HN 0.603 nan 8.250 nan 0.000 0.435 275 E N 2.084 122.293 120.200 0.016 0.000 2.586 275 E HA -0.246 4.105 4.350 0.001 0.000 0.259 275 E C 0.303 176.916 176.600 0.021 0.000 1.107 275 E CA 0.681 57.076 56.400 -0.007 0.000 0.754 275 E CB -1.665 28.024 29.700 -0.018 0.000 1.335 275 E HN 1.132 nan 8.360 nan 0.000 0.411 276 G N 0.045 108.891 108.800 0.077 0.000 2.249 276 G HA2 -0.341 3.619 3.960 0.001 0.000 0.273 276 G HA3 -0.341 3.619 3.960 0.001 0.000 0.273 276 G C -0.021 174.879 174.900 -0.000 0.000 1.036 276 G CA 0.669 45.810 45.100 0.068 0.000 0.824 276 G HN 0.218 nan 8.290 nan 0.000 0.504 277 Q N -0.257 119.535 119.800 -0.013 0.000 2.266 277 Q HA 0.749 5.090 4.340 0.001 0.000 0.261 277 Q C 1.033 176.993 176.000 -0.068 0.000 0.985 277 Q CA -0.372 55.411 55.803 -0.034 0.000 0.873 277 Q CB 1.562 30.293 28.738 -0.013 0.000 1.306 277 Q HN 0.666 nan 8.270 nan 0.000 0.447 278 R N 0.000 120.446 120.500 -0.090 0.000 2.786 278 R HA 0.000 4.340 4.340 0.001 0.000 0.208 278 R CA 0.000 56.018 56.100 -0.137 0.000 0.921 278 R CB 0.000 30.315 30.300 0.025 0.000 0.687 278 R HN 0.000 nan 8.270 nan 0.000 0.535