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 3b5e_1_B DATA FIRST_RESID 3 DATA SEQUENCE GDGIENSPLL TDLAFPYRLL GAGKESRECL FLLHGSGVDE TTLVPLARRI DATA SEQUENCE APTATLVAAR GRIPQEDGFR WFERIDPTRF EQKSILAETA AFAAFTNEAA DATA SEQUENCE KRHGLNLDHA TFLGYSNGAN LVSSLXLLHP GIVRLAALLR PXPVLDHVPA DATA SEQUENCE TDLAGIRTLI IAGAADETYG PFVPALVTLL SRHGAEVDAR IIPSGHDIGD DATA SEQUENCE PDAAIVRQWL AGP 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 3 G C 0.000 174.898 174.900 -0.004 0.000 0.946 3 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 4 D N -1.824 118.573 120.400 -0.005 0.000 2.758 4 D HA 0.592 5.237 4.640 0.008 0.000 0.279 4 D C 0.461 176.758 176.300 -0.006 0.000 1.111 4 D CA 0.149 54.146 54.000 -0.004 0.000 1.109 4 D CB 1.902 42.700 40.800 -0.004 0.000 1.428 4 D HN 0.740 nan 8.370 nan 0.000 0.586 5 G N 0.390 109.186 108.800 -0.005 0.000 4.098 5 G HA2 0.214 4.179 3.960 0.008 0.000 0.300 5 G HA3 0.214 4.179 3.960 0.008 0.000 0.300 5 G C 0.933 175.829 174.900 -0.007 0.000 1.187 5 G CA -0.087 45.010 45.100 -0.006 0.000 0.964 5 G HN 0.223 nan 8.290 nan 0.000 0.559 6 I N 0.282 120.847 120.570 -0.008 0.000 2.162 6 I HA -0.001 4.173 4.170 0.008 0.000 0.238 6 I C 1.523 177.634 176.117 -0.011 0.000 1.076 6 I CA 0.635 61.930 61.300 -0.009 0.000 1.353 6 I CB -0.095 37.901 38.000 -0.008 0.000 1.063 6 I HN 0.173 nan 8.210 nan 0.000 0.408 7 E N 1.542 121.734 120.200 -0.014 0.000 2.415 7 E HA -0.071 4.284 4.350 0.008 0.000 0.263 7 E C 0.562 177.151 176.600 -0.020 0.000 0.995 7 E CA -0.060 56.329 56.400 -0.017 0.000 0.915 7 E CB 0.386 30.073 29.700 -0.022 0.000 0.951 7 E HN 0.255 nan 8.360 nan 0.000 0.449 8 N N 0.761 119.449 118.700 -0.020 0.000 2.300 8 N HA -0.056 4.689 4.740 0.008 0.000 0.179 8 N C -0.030 175.461 175.510 -0.032 0.000 1.016 8 N CA 0.717 53.754 53.050 -0.022 0.000 0.876 8 N CB 0.383 38.858 38.487 -0.020 0.000 0.979 8 N HN 0.089 nan 8.380 nan 0.000 0.432 9 S N 1.533 117.211 115.700 -0.036 0.000 2.204 9 S HA 0.264 4.738 4.470 0.008 0.000 0.178 9 S C -2.591 171.974 174.600 -0.058 0.000 1.493 9 S CA -0.989 57.180 58.200 -0.051 0.000 1.266 9 S CB 1.805 64.980 63.200 -0.042 0.000 1.232 9 S HN 0.157 nan 8.310 nan 0.000 0.406 10 P HA 0.141 nan 4.420 nan 0.000 0.272 10 P C -0.228 177.007 177.300 -0.108 0.000 1.240 10 P CA -0.651 62.408 63.100 -0.068 0.000 0.791 10 P CB 0.644 32.309 31.700 -0.058 0.000 0.978 11 L N 2.142 123.308 121.223 -0.096 0.000 2.500 11 L HA 0.104 4.449 4.340 0.008 0.000 0.272 11 L C -0.247 176.528 176.870 -0.159 0.000 1.149 11 L CA 0.314 55.079 54.840 -0.126 0.000 0.897 11 L CB -0.885 41.121 42.059 -0.087 0.000 1.178 11 L HN 0.178 nan 8.230 nan 0.000 0.473 12 L N 4.982 126.030 121.223 -0.292 0.000 2.289 12 L HA 0.445 4.789 4.340 0.008 0.000 0.285 12 L C 0.936 177.721 176.870 -0.141 0.000 1.049 12 L CA -0.160 54.515 54.840 -0.275 0.000 0.804 12 L CB 1.283 43.031 42.059 -0.519 0.000 1.195 12 L HN 0.766 nan 8.230 nan 0.000 0.428 13 T N -4.550 109.991 114.554 -0.021 0.000 3.111 13 T HA 0.049 4.404 4.350 0.008 0.000 0.284 13 T C 0.626 175.373 174.700 0.078 0.000 0.983 13 T CA -0.176 61.941 62.100 0.029 0.000 0.900 13 T CB -0.044 68.817 68.868 -0.012 0.000 1.132 13 T HN 0.625 nan 8.240 nan 0.000 0.531 14 D N 1.190 121.659 120.400 0.115 0.000 2.349 14 D HA 0.162 4.807 4.640 0.008 0.000 0.215 14 D C 0.782 177.187 176.300 0.176 0.000 1.016 14 D CA -0.202 53.869 54.000 0.118 0.000 0.870 14 D CB 0.037 40.894 40.800 0.094 0.000 0.917 14 D HN 0.420 nan 8.370 nan 0.000 0.524 15 L N -0.220 121.181 121.223 0.297 0.000 2.440 15 L HA 0.525 4.869 4.340 0.008 0.000 0.262 15 L C 1.838 178.889 176.870 0.303 0.000 1.072 15 L CA -0.656 54.398 54.840 0.357 0.000 0.798 15 L CB 0.703 43.089 42.059 0.545 0.000 1.307 15 L HN -0.141 nan 8.230 nan 0.000 0.475 16 A N 0.061 123.094 122.820 0.355 0.000 2.019 16 A HA -0.016 4.309 4.320 0.008 0.000 0.219 16 A C 0.417 177.943 177.584 -0.097 0.000 1.164 16 A CA 1.396 53.536 52.037 0.173 0.000 0.644 16 A CB -0.310 18.872 19.000 0.304 0.000 0.805 16 A HN 0.381 nan 8.150 nan 0.000 0.449 17 F N -1.012 118.812 119.950 -0.209 0.000 2.520 17 F HA 0.498 5.029 4.527 0.007 0.000 0.322 17 F C -2.555 173.165 175.800 -0.134 0.000 1.103 17 F CA -3.025 54.768 58.000 -0.345 0.000 0.926 17 F CB 1.588 40.135 39.000 -0.755 0.000 1.154 17 F HN -0.179 nan 8.300 nan 0.000 0.453 18 P HA 0.190 nan 4.420 nan 0.000 0.271 18 P C -1.530 175.934 177.300 0.274 0.000 1.216 18 P CA 0.159 63.321 63.100 0.104 0.000 0.776 18 P CB 0.309 31.957 31.700 -0.086 0.000 0.881 19 Y N -0.770 119.596 120.300 0.111 0.000 2.638 19 Y HA 0.682 5.236 4.550 0.007 0.000 0.335 19 Y C -0.995 174.966 175.900 0.101 0.000 1.155 19 Y CA -1.517 56.680 58.100 0.161 0.000 1.046 19 Y CB 1.246 39.910 38.460 0.340 0.000 1.303 19 Y HN 0.165 nan 8.280 nan 0.000 0.460 20 R N 1.455 122.001 120.500 0.076 0.000 2.711 20 R HA 0.700 5.045 4.340 0.008 0.000 0.284 20 R C -1.861 174.473 176.300 0.056 0.000 0.968 20 R CA -1.181 54.892 56.100 -0.046 0.000 0.924 20 R CB 2.399 32.692 30.300 -0.012 0.000 1.162 20 R HN 0.730 nan 8.270 nan 0.000 0.465 21 L N 3.663 124.856 121.223 -0.049 0.000 2.316 21 L HA 0.447 4.792 4.340 0.008 0.000 0.280 21 L C -1.734 175.084 176.870 -0.086 0.000 1.006 21 L CA -0.436 54.357 54.840 -0.079 0.000 0.836 21 L CB 1.156 43.079 42.059 -0.227 0.000 1.221 21 L HN 0.439 nan 8.230 nan 0.000 0.418 22 L N 4.548 125.729 121.223 -0.070 0.000 2.342 22 L HA 0.797 5.141 4.340 0.008 0.000 0.271 22 L C 1.130 177.965 176.870 -0.059 0.000 1.008 22 L CA -0.070 54.738 54.840 -0.053 0.000 0.818 22 L CB 1.833 43.873 42.059 -0.031 0.000 1.296 22 L HN 0.671 nan 8.230 nan 0.000 0.427 23 G N 0.976 109.749 108.800 -0.045 0.000 2.168 23 G HA2 -0.294 3.670 3.960 0.008 0.000 0.257 23 G HA3 -0.294 3.670 3.960 0.008 0.000 0.257 23 G C 0.982 175.856 174.900 -0.045 0.000 0.997 23 G CA 0.807 45.884 45.100 -0.040 0.000 0.708 23 G HN 0.997 nan 8.290 nan 0.000 0.520 24 A N -0.238 122.549 122.820 -0.054 0.000 2.067 24 A HA 0.384 4.709 4.320 0.008 0.000 0.219 24 A C 2.478 180.044 177.584 -0.029 0.000 1.158 24 A CA 2.134 54.140 52.037 -0.051 0.000 0.661 24 A CB -0.351 18.610 19.000 -0.065 0.000 0.801 24 A HN 1.545 nan 8.150 nan 0.000 0.452 25 G N -0.824 107.962 108.800 -0.024 0.000 3.042 25 G HA2 0.187 4.152 3.960 0.008 0.000 0.212 25 G HA3 0.187 4.152 3.960 0.008 0.000 0.212 25 G C 0.686 175.575 174.900 -0.019 0.000 1.166 25 G CA -0.205 44.885 45.100 -0.017 0.000 0.767 25 G HN 0.468 nan 8.290 nan 0.000 0.546 26 K N -0.033 120.354 120.400 -0.023 0.000 2.127 26 K HA 0.316 4.641 4.320 0.008 0.000 0.240 26 K C 0.861 177.447 176.600 -0.024 0.000 1.024 26 K CA -0.339 55.935 56.287 -0.022 0.000 0.918 26 K CB 0.986 33.473 32.500 -0.022 0.000 1.108 26 K HN -0.073 nan 8.250 nan 0.000 0.485 27 E N 0.252 120.439 120.200 -0.023 0.000 2.152 27 E HA -0.085 4.270 4.350 0.008 0.000 0.192 27 E C 0.455 177.035 176.600 -0.035 0.000 0.983 27 E CA 0.525 56.909 56.400 -0.026 0.000 0.818 27 E CB 0.093 29.780 29.700 -0.022 0.000 0.758 27 E HN 0.323 nan 8.360 nan 0.000 0.467 28 S N 0.373 116.053 115.700 -0.034 0.000 2.549 28 S HA 0.053 4.527 4.470 0.008 0.000 0.279 28 S C 1.179 175.744 174.600 -0.059 0.000 1.321 28 S CA -0.257 57.917 58.200 -0.043 0.000 1.054 28 S CB 0.813 63.995 63.200 -0.030 0.000 0.899 28 S HN 0.251 nan 8.310 nan 0.000 0.497 29 R N 2.646 123.089 120.500 -0.094 0.000 2.313 29 R HA 0.219 4.564 4.340 0.008 0.000 0.199 29 R C 0.014 176.256 176.300 -0.098 0.000 0.958 29 R CA 0.086 56.104 56.100 -0.137 0.000 1.047 29 R CB -1.172 28.968 30.300 -0.266 0.000 0.955 29 R HN 0.706 nan 8.270 nan 0.000 0.481 30 E N 0.971 121.146 120.200 -0.042 0.000 2.343 30 E HA 0.352 4.707 4.350 0.008 0.000 0.269 30 E C 0.075 176.682 176.600 0.012 0.000 1.047 30 E CA -0.220 56.195 56.400 0.026 0.000 0.874 30 E CB 1.279 30.998 29.700 0.032 0.000 1.033 30 E HN 0.588 nan 8.360 nan 0.000 0.409 31 C N 1.105 120.424 119.300 0.032 0.000 2.626 31 C HA 0.760 5.225 4.460 0.008 0.000 0.310 31 C C -0.958 174.022 174.990 -0.016 0.000 1.191 31 C CA -1.126 57.876 59.018 -0.026 0.000 1.517 31 C CB -0.009 27.691 27.740 -0.067 0.000 2.102 31 C HN 0.468 nan 8.230 nan 0.000 0.479 32 L N 2.873 124.055 121.223 -0.069 0.000 2.333 32 L HA 0.588 4.933 4.340 0.008 0.000 0.280 32 L C -0.373 176.413 176.870 -0.140 0.000 1.004 32 L CA -0.124 54.691 54.840 -0.041 0.000 0.820 32 L CB 0.946 43.007 42.059 0.004 0.000 1.247 32 L HN 0.659 nan 8.230 nan 0.000 0.416 33 F N 4.084 123.851 119.950 -0.305 0.000 2.410 33 F HA 0.461 4.993 4.527 0.007 0.000 0.348 33 F C 0.153 175.911 175.800 -0.070 0.000 1.106 33 F CA -0.283 57.582 58.000 -0.225 0.000 1.163 33 F CB 0.601 39.316 39.000 -0.475 0.000 1.129 33 F HN 0.160 nan 8.300 nan 0.000 0.516 34 L N 5.316 126.638 121.223 0.165 0.000 2.313 34 L HA 0.544 4.889 4.340 0.008 0.000 0.283 34 L C -1.088 175.890 176.870 0.181 0.000 1.013 34 L CA -0.798 54.131 54.840 0.148 0.000 0.816 34 L CB 1.524 43.667 42.059 0.140 0.000 1.236 34 L HN 0.406 nan 8.230 nan 0.000 0.419 35 L N 3.205 124.458 121.223 0.049 0.000 2.377 35 L HA 0.337 4.682 4.340 0.008 0.000 0.270 35 L C -0.032 176.876 176.870 0.063 0.000 0.991 35 L CA -0.487 54.283 54.840 -0.117 0.000 0.851 35 L CB 1.045 42.613 42.059 -0.819 0.000 1.218 35 L HN 0.551 nan 8.230 nan 0.000 0.420 36 H N 0.718 120.069 119.070 0.469 0.000 2.757 36 H HA 0.560 5.120 4.556 0.007 0.000 0.370 36 H C 0.676 176.244 175.328 0.401 0.000 1.172 36 H CA -0.245 56.044 56.048 0.401 0.000 1.426 36 H CB 0.378 30.339 29.762 0.332 0.000 1.438 36 H HN 0.587 nan 8.280 nan 0.000 0.612 37 G N 0.284 109.348 108.800 0.440 0.000 2.634 37 G HA2 0.309 4.274 3.960 0.008 0.000 0.255 37 G HA3 0.309 4.274 3.960 0.008 0.000 0.255 37 G C -0.248 174.819 174.900 0.279 0.000 1.205 37 G CA -0.334 44.849 45.100 0.139 0.000 0.884 37 G HN 0.991 nan 8.290 nan 0.000 0.549 38 S N -1.213 114.539 115.700 0.087 0.000 2.576 38 S HA 0.475 4.950 4.470 0.008 0.000 0.276 38 S C 1.331 175.979 174.600 0.081 0.000 1.339 38 S CA 0.497 58.746 58.200 0.082 0.000 1.039 38 S CB 1.162 64.358 63.200 -0.006 0.000 0.902 38 S HN 2.406 nan 8.310 nan 0.000 0.516 39 G N 0.298 109.116 108.800 0.030 0.000 2.176 39 G HA2 -0.217 3.747 3.960 0.008 0.000 0.253 39 G HA3 -0.217 3.747 3.960 0.008 0.000 0.253 39 G C 0.162 175.035 174.900 -0.044 0.000 0.979 39 G CA 0.462 45.545 45.100 -0.028 0.000 0.641 39 G HN 2.020 nan 8.290 nan 0.000 0.530 40 V N -2.577 117.331 119.914 -0.010 0.000 3.105 40 V HA 0.981 5.105 4.120 0.008 0.000 0.311 40 V C -0.094 175.863 176.094 -0.229 0.000 1.282 40 V CA -0.016 62.254 62.300 -0.050 0.000 1.065 40 V CB 1.820 33.667 31.823 0.041 0.000 1.136 40 V HN 0.600 nan 8.190 nan 0.000 0.469 41 D N -1.223 119.040 120.400 -0.228 0.000 2.727 41 D HA 0.316 4.961 4.640 0.008 0.000 0.264 41 D C 0.759 176.892 176.300 -0.279 0.000 1.101 41 D CA 0.157 53.942 54.000 -0.357 0.000 1.122 41 D CB 0.563 41.363 40.800 -0.001 0.000 1.390 41 D HN 0.673 nan 8.370 nan 0.000 0.606 42 E N -0.474 119.671 120.200 -0.091 0.000 2.418 42 E HA -0.138 4.216 4.350 0.008 0.000 0.197 42 E C 1.251 177.919 176.600 0.113 0.000 1.026 42 E CA 1.462 57.948 56.400 0.144 0.000 0.862 42 E CB -0.975 28.824 29.700 0.166 0.000 0.799 42 E HN 0.583 nan 8.360 nan 0.000 0.518 43 T N -1.271 113.316 114.554 0.054 0.000 3.055 43 T HA -0.070 4.284 4.350 0.008 0.000 0.265 43 T C 1.917 176.652 174.700 0.058 0.000 1.111 43 T CA 1.293 63.422 62.100 0.048 0.000 1.118 43 T CB -0.587 68.296 68.868 0.025 0.000 0.909 43 T HN 0.269 nan 8.240 nan 0.000 0.501 44 T N 0.731 115.330 114.554 0.076 0.000 2.904 44 T HA 0.168 4.523 4.350 0.008 0.000 0.267 44 T C 1.750 176.494 174.700 0.074 0.000 1.059 44 T CA 0.462 62.608 62.100 0.076 0.000 1.137 44 T CB -0.591 68.337 68.868 0.101 0.000 0.879 44 T HN 0.423 nan 8.240 nan 0.000 0.467 45 L N 0.856 122.142 121.223 0.106 0.000 2.592 45 L HA 0.238 4.583 4.340 0.008 0.000 0.227 45 L C 2.353 179.253 176.870 0.051 0.000 1.127 45 L CA -0.164 54.721 54.840 0.073 0.000 0.884 45 L CB -0.136 41.988 42.059 0.109 0.000 1.065 45 L HN 0.138 nan 8.230 nan 0.000 0.457 46 V N 0.898 120.842 119.914 0.050 0.000 2.307 46 V HA -0.133 3.991 4.120 0.008 0.000 0.245 46 V C -0.161 175.943 176.094 0.018 0.000 1.045 46 V CA 1.867 64.187 62.300 0.034 0.000 1.024 46 V CB -1.239 30.603 31.823 0.031 0.000 0.651 46 V HN 0.351 nan 8.190 nan 0.000 0.449 47 P HA -0.165 nan 4.420 nan 0.000 0.215 47 P C 1.930 179.230 177.300 -0.001 0.000 1.153 47 P CA 1.271 64.373 63.100 0.003 0.000 0.853 47 P CB -0.048 31.652 31.700 -0.001 0.000 0.788 48 L N -0.388 120.832 121.223 -0.006 0.000 2.017 48 L HA -0.129 4.216 4.340 0.008 0.000 0.208 48 L C 2.297 179.169 176.870 0.004 0.000 1.073 48 L CA 2.103 56.936 54.840 -0.012 0.000 0.745 48 L CB -1.405 40.635 42.059 -0.031 0.000 0.894 48 L HN -0.116 nan 8.230 nan 0.000 0.432 49 A N -0.455 122.372 122.820 0.013 0.000 1.908 49 A HA -0.244 4.080 4.320 0.008 0.000 0.218 49 A C 2.418 180.010 177.584 0.015 0.000 1.181 49 A CA 1.914 53.963 52.037 0.020 0.000 0.627 49 A CB -0.616 18.397 19.000 0.022 0.000 0.818 49 A HN 0.504 nan 8.150 nan 0.000 0.445 50 R N -0.847 119.658 120.500 0.009 0.000 2.096 50 R HA -0.081 4.264 4.340 0.008 0.000 0.235 50 R C 2.412 178.717 176.300 0.008 0.000 1.127 50 R CA 1.395 57.499 56.100 0.006 0.000 0.968 50 R CB -0.270 30.032 30.300 0.003 0.000 0.861 50 R HN 0.520 nan 8.270 nan 0.000 0.440 51 R N 0.216 120.721 120.500 0.008 0.000 2.092 51 R HA -0.040 4.304 4.340 0.008 0.000 0.231 51 R C 2.258 178.569 176.300 0.017 0.000 1.119 51 R CA 1.113 57.219 56.100 0.009 0.000 0.970 51 R CB -0.227 30.076 30.300 0.005 0.000 0.864 51 R HN 0.227 nan 8.270 nan 0.000 0.440 52 I N 0.185 120.769 120.570 0.024 0.000 2.233 52 I HA -0.126 4.049 4.170 0.008 0.000 0.243 52 I C 0.862 177.001 176.117 0.038 0.000 1.093 52 I CA 0.929 62.253 61.300 0.040 0.000 1.380 52 I CB 0.103 38.136 38.000 0.054 0.000 1.067 52 I HN 0.049 nan 8.210 nan 0.000 0.413 53 A N 0.410 123.247 122.820 0.028 0.000 3.158 53 A HA 0.389 4.714 4.320 0.008 0.000 0.302 53 A C -2.031 175.559 177.584 0.009 0.000 1.162 53 A CA -0.772 51.277 52.037 0.021 0.000 0.824 53 A CB -0.092 18.925 19.000 0.027 0.000 1.322 53 A HN -0.032 nan 8.150 nan 0.000 0.510 54 P HA -0.121 nan 4.420 nan 0.000 0.225 54 P C 1.142 178.439 177.300 -0.006 0.000 1.148 54 P CA 2.008 65.108 63.100 0.000 0.000 0.779 54 P CB -0.002 31.699 31.700 0.000 0.000 0.780 55 T N -4.813 109.737 114.554 -0.007 0.000 3.044 55 T HA 0.523 4.878 4.350 0.008 0.000 0.260 55 T C 0.802 175.491 174.700 -0.019 0.000 1.019 55 T CA -0.341 61.751 62.100 -0.014 0.000 0.921 55 T CB -0.277 68.583 68.868 -0.014 0.000 1.053 55 T HN 0.036 nan 8.240 nan 0.000 0.533 56 A N 1.690 124.500 122.820 -0.016 0.000 2.407 56 A HA 0.543 4.867 4.320 0.008 0.000 0.248 56 A C 0.565 178.126 177.584 -0.038 0.000 1.082 56 A CA -0.316 51.708 52.037 -0.022 0.000 0.785 56 A CB -0.081 18.913 19.000 -0.009 0.000 1.020 56 A HN 0.389 nan 8.150 nan 0.000 0.489 57 T N 2.654 117.176 114.554 -0.054 0.000 2.870 57 T HA 0.415 4.769 4.350 0.008 0.000 0.300 57 T C -0.088 174.544 174.700 -0.115 0.000 0.989 57 T CA 0.434 62.484 62.100 -0.084 0.000 1.139 57 T CB -0.250 68.561 68.868 -0.093 0.000 0.920 57 T HN 0.381 nan 8.240 nan 0.000 0.537 58 L N 3.533 124.688 121.223 -0.115 0.000 2.313 58 L HA 0.519 4.863 4.340 0.008 0.000 0.283 58 L C -0.349 176.424 176.870 -0.162 0.000 1.013 58 L CA -1.146 53.620 54.840 -0.123 0.000 0.816 58 L CB 1.682 43.709 42.059 -0.053 0.000 1.236 58 L HN 0.325 nan 8.230 nan 0.000 0.419 59 V N 3.054 122.798 119.914 -0.282 0.000 2.288 59 V HA 0.358 4.482 4.120 0.008 0.000 0.266 59 V C 0.604 176.707 176.094 0.015 0.000 1.048 59 V CA -0.396 61.763 62.300 -0.235 0.000 0.842 59 V CB 1.116 32.479 31.823 -0.766 0.000 1.064 59 V HN 0.833 nan 8.190 nan 0.000 0.472 60 A N 4.794 127.703 122.820 0.148 0.000 2.478 60 A HA 0.788 5.112 4.320 0.008 0.000 0.327 60 A C 0.590 178.382 177.584 0.347 0.000 1.431 60 A CA -0.111 52.056 52.037 0.217 0.000 1.014 60 A CB 0.130 19.220 19.000 0.150 0.000 1.143 60 A HN 1.009 nan 8.150 nan 0.000 0.532 61 A N 2.680 125.778 122.820 0.463 0.000 2.293 61 A HA 0.714 5.039 4.320 0.008 0.000 0.302 61 A C 0.490 178.414 177.584 0.566 0.000 1.119 61 A CA -0.621 51.753 52.037 0.562 0.000 0.823 61 A CB 0.473 19.906 19.000 0.722 0.000 1.097 61 A HN 0.875 nan 8.150 nan 0.000 0.491 62 R N 1.264 121.958 120.500 0.323 0.000 2.514 62 R HA 0.508 4.853 4.340 0.008 0.000 0.301 62 R C 0.390 176.513 176.300 -0.295 0.000 0.962 62 R CA -0.156 55.976 56.100 0.053 0.000 0.882 62 R CB 1.337 31.481 30.300 -0.261 0.000 1.143 62 R HN 0.933 nan 8.270 nan 0.000 0.452 63 G N 2.014 110.344 108.800 -0.783 0.000 2.594 63 G HA2 0.042 4.007 3.960 0.008 0.000 0.243 63 G HA3 0.042 4.007 3.960 0.008 0.000 0.243 63 G C 0.218 174.889 174.900 -0.381 0.000 1.229 63 G CA -0.526 43.935 45.100 -1.065 0.000 0.843 63 G HN 0.727 nan 8.290 nan 0.000 0.578 64 R N -0.026 120.331 120.500 -0.238 0.000 2.312 64 R HA 0.173 4.518 4.340 0.008 0.000 0.205 64 R C 0.215 176.498 176.300 -0.028 0.000 0.904 64 R CA 0.109 56.092 56.100 -0.195 0.000 1.052 64 R CB 0.269 30.379 30.300 -0.317 0.000 1.014 64 R HN 0.403 nan 8.270 nan 0.000 0.503 65 I N 2.782 123.367 120.570 0.025 0.000 2.339 65 I HA 0.252 4.426 4.170 0.008 0.000 0.290 65 I C -2.335 173.838 176.117 0.094 0.000 0.994 65 I CA -2.760 58.573 61.300 0.056 0.000 1.191 65 I CB 1.636 39.657 38.000 0.036 0.000 1.343 65 I HN -0.319 nan 8.210 nan 0.000 0.458 66 P HA 0.045 nan 4.420 nan 0.000 0.268 66 P C -1.087 176.105 177.300 -0.180 0.000 1.205 66 P CA -0.251 62.760 63.100 -0.149 0.000 0.771 66 P CB 0.453 32.084 31.700 -0.114 0.000 0.858 67 Q N 2.467 122.084 119.800 -0.304 0.000 2.444 67 Q HA 0.159 4.504 4.340 0.008 0.000 0.251 67 Q C -0.288 175.577 176.000 -0.224 0.000 0.939 67 Q CA -0.353 55.335 55.803 -0.192 0.000 0.740 67 Q CB 0.607 29.272 28.738 -0.122 0.000 1.308 67 Q HN 0.469 nan 8.270 nan 0.000 0.461 68 E N 1.471 121.569 120.200 -0.169 0.000 3.289 68 E HA -0.331 4.023 4.350 0.008 0.000 0.386 68 E C -0.417 176.051 176.600 -0.219 0.000 1.526 68 E CA 1.811 58.121 56.400 -0.149 0.000 1.519 68 E CB -0.729 28.910 29.700 -0.101 0.000 1.657 68 E HN 0.762 nan 8.360 nan 0.000 0.479 69 D N 0.974 121.253 120.400 -0.201 0.000 2.339 69 D HA 0.164 4.808 4.640 0.008 0.000 0.217 69 D C 0.628 176.714 176.300 -0.356 0.000 1.050 69 D CA 1.047 54.915 54.000 -0.221 0.000 0.856 69 D CB 0.513 41.243 40.800 -0.118 0.000 0.922 69 D HN 0.295 nan 8.370 nan 0.000 0.518 70 G N -0.515 108.003 108.800 -0.470 0.000 3.234 70 G HA2 0.590 4.554 3.960 0.008 0.000 0.159 70 G HA3 0.590 4.554 3.960 0.008 0.000 0.159 70 G C -0.948 173.218 174.900 -1.224 0.000 1.175 70 G CA -0.443 44.278 45.100 -0.632 0.000 0.900 70 G HN 0.012 nan 8.290 nan 0.000 0.621 71 F N -1.045 118.829 119.950 -0.128 0.000 2.662 71 F HA 0.692 5.224 4.527 0.008 0.000 0.312 71 F C 0.180 175.942 175.800 -0.065 0.000 1.113 71 F CA -0.935 56.994 58.000 -0.118 0.000 0.951 71 F CB 2.248 41.145 39.000 -0.172 0.000 1.344 71 F HN 0.708 nan 8.300 nan 0.000 0.462 72 R N -0.875 119.617 120.500 -0.014 0.000 2.817 72 R HA 0.554 4.899 4.340 0.008 0.000 0.268 72 R C -1.105 174.987 176.300 -0.346 0.000 1.027 72 R CA -0.856 55.143 56.100 -0.169 0.000 0.928 72 R CB 1.349 31.597 30.300 -0.087 0.000 1.228 72 R HN 0.739 nan 8.270 nan 0.000 0.469 73 W N 0.102 121.291 121.300 -0.185 0.000 2.630 73 W HA 0.261 4.925 4.660 0.006 0.000 0.271 73 W C 0.127 176.667 176.519 0.035 0.000 1.244 73 W CA 0.341 57.607 57.345 -0.131 0.000 1.353 73 W CB 0.354 29.634 29.460 -0.300 0.000 1.080 73 W HN 0.423 nan 8.180 nan 0.000 0.594 74 F N -2.190 117.882 119.950 0.203 0.000 2.686 74 F HA 0.514 5.047 4.527 0.009 0.000 0.311 74 F C -0.340 175.553 175.800 0.156 0.000 1.128 74 F CA -1.969 56.122 58.000 0.153 0.000 0.946 74 F CB 0.411 39.486 39.000 0.126 0.000 1.336 74 F HN -0.426 nan 8.300 nan 0.000 0.457 75 E N 1.364 121.817 120.200 0.421 0.000 2.373 75 E HA 0.266 4.621 4.350 0.008 0.000 0.263 75 E C -0.863 175.983 176.600 0.410 0.000 1.073 75 E CA -0.454 56.122 56.400 0.293 0.000 0.894 75 E CB 1.563 31.380 29.700 0.195 0.000 1.008 75 E HN 0.704 nan 8.360 nan 0.000 0.420 76 R N 2.154 122.812 120.500 0.264 0.000 2.589 76 R HA 0.356 4.701 4.340 0.008 0.000 0.293 76 R C 0.901 177.197 176.300 -0.007 0.000 0.963 76 R CA -0.371 55.825 56.100 0.160 0.000 0.905 76 R CB 0.693 31.064 30.300 0.119 0.000 1.144 76 R HN 0.513 nan 8.270 nan 0.000 0.459 77 I N 1.325 121.813 120.570 -0.136 0.000 2.556 77 I HA 0.068 4.243 4.170 0.008 0.000 0.251 77 I C 0.044 176.079 176.117 -0.136 0.000 1.105 77 I CA 0.554 61.788 61.300 -0.110 0.000 1.436 77 I CB 0.104 38.043 38.000 -0.103 0.000 1.139 77 I HN 0.707 nan 8.210 nan 0.000 0.438 78 D N -1.749 118.512 120.400 -0.232 0.000 2.677 78 D HA 0.206 4.850 4.640 0.008 0.000 0.298 78 D C -2.407 173.745 176.300 -0.246 0.000 1.250 78 D CA -1.569 52.327 54.000 -0.174 0.000 0.888 78 D CB 0.701 41.429 40.800 -0.120 0.000 1.397 78 D HN -0.337 nan 8.370 nan 0.000 0.461 79 P HA -0.078 nan 4.420 nan 0.000 0.218 79 P C 0.725 178.024 177.300 -0.002 0.000 1.146 79 P CA 2.270 65.355 63.100 -0.025 0.000 0.820 79 P CB 0.049 31.756 31.700 0.011 0.000 0.778 80 T N -5.943 108.530 114.554 -0.135 0.000 3.200 80 T HA 0.300 4.654 4.350 0.008 0.000 0.284 80 T C 0.262 174.785 174.700 -0.295 0.000 1.009 80 T CA -0.528 61.512 62.100 -0.100 0.000 0.907 80 T CB 0.110 68.950 68.868 -0.047 0.000 1.120 80 T HN -0.075 nan 8.240 nan 0.000 0.534 81 R N 0.285 120.418 120.500 -0.612 0.000 2.575 81 R HA 0.675 5.020 4.340 0.008 0.000 0.293 81 R C -1.921 173.894 176.300 -0.810 0.000 0.983 81 R CA -0.762 55.041 56.100 -0.496 0.000 0.887 81 R CB 1.222 31.375 30.300 -0.245 0.000 1.184 81 R HN 0.169 nan 8.270 nan 0.000 0.445 82 F N 0.970 120.943 119.950 0.039 0.000 2.561 82 F HA 0.333 4.864 4.527 0.007 0.000 0.321 82 F C 0.261 176.086 175.800 0.043 0.000 1.065 82 F CA -0.858 57.204 58.000 0.103 0.000 0.934 82 F CB 1.763 40.901 39.000 0.230 0.000 1.215 82 F HN 0.390 nan 8.300 nan 0.000 0.471 83 E N 1.948 122.288 120.200 0.234 0.000 2.257 83 E HA 0.028 4.383 4.350 0.008 0.000 0.278 83 E C 0.319 176.963 176.600 0.073 0.000 1.049 83 E CA -0.251 56.223 56.400 0.123 0.000 0.876 83 E CB 0.876 30.652 29.700 0.126 0.000 1.035 83 E HN 0.590 nan 8.360 nan 0.000 0.419 84 Q N 3.821 123.641 119.800 0.032 0.000 2.079 84 Q HA -0.185 4.160 4.340 0.008 0.000 0.200 84 Q C 1.747 177.744 176.000 -0.004 0.000 0.974 84 Q CA 1.309 57.106 55.803 -0.008 0.000 0.840 84 Q CB -0.242 28.504 28.738 0.015 0.000 0.898 84 Q HN 0.559 nan 8.270 nan 0.000 0.430 85 K N 0.357 120.774 120.400 0.028 0.000 2.057 85 K HA -0.122 4.202 4.320 0.008 0.000 0.207 85 K C 2.306 178.937 176.600 0.051 0.000 1.049 85 K CA 1.411 57.721 56.287 0.038 0.000 0.931 85 K CB -0.070 32.456 32.500 0.044 0.000 0.714 85 K HN 0.046 nan 8.250 nan 0.000 0.440 86 S N 0.645 116.389 115.700 0.073 0.000 2.356 86 S HA -0.121 4.353 4.470 0.008 0.000 0.223 86 S C 1.906 176.564 174.600 0.098 0.000 1.032 86 S CA 1.332 59.608 58.200 0.126 0.000 1.005 86 S CB -0.281 63.039 63.200 0.201 0.000 0.867 86 S HN 0.351 nan 8.310 nan 0.000 0.449 87 I N 1.016 121.536 120.570 -0.083 0.000 2.127 87 I HA -0.208 3.967 4.170 0.008 0.000 0.241 87 I C 2.155 178.218 176.117 -0.091 0.000 1.075 87 I CA 0.971 62.072 61.300 -0.332 0.000 1.334 87 I CB -0.411 37.215 38.000 -0.623 0.000 1.040 87 I HN 0.290 nan 8.210 nan 0.000 0.405 88 L N 0.668 121.872 121.223 -0.033 0.000 2.046 88 L HA -0.149 4.195 4.340 0.008 0.000 0.208 88 L C 2.682 179.615 176.870 0.105 0.000 1.077 88 L CA 2.162 57.024 54.840 0.036 0.000 0.747 88 L CB -1.329 40.745 42.059 0.026 0.000 0.896 88 L HN 0.218 nan 8.230 nan 0.000 0.432 89 A N -0.903 121.979 122.820 0.103 0.000 1.877 89 A HA -0.162 4.162 4.320 0.008 0.000 0.216 89 A C 2.209 179.904 177.584 0.185 0.000 1.186 89 A CA 1.479 53.592 52.037 0.128 0.000 0.620 89 A CB -0.392 18.674 19.000 0.109 0.000 0.822 89 A HN 0.393 nan 8.150 nan 0.000 0.443 90 E N -0.935 119.403 120.200 0.229 0.000 2.152 90 E HA -0.106 4.249 4.350 0.008 0.000 0.192 90 E C 2.077 178.912 176.600 0.392 0.000 0.983 90 E CA 1.455 58.077 56.400 0.370 0.000 0.818 90 E CB -0.797 29.166 29.700 0.437 0.000 0.758 90 E HN 0.551 nan 8.360 nan 0.000 0.467 91 T N 0.384 115.084 114.554 0.243 0.000 2.857 91 T HA -0.004 4.351 4.350 0.008 0.000 0.266 91 T C 1.829 176.566 174.700 0.062 0.000 1.048 91 T CA 1.242 63.447 62.100 0.176 0.000 1.139 91 T CB -0.016 68.928 68.868 0.127 0.000 0.874 91 T HN 0.203 nan 8.240 nan 0.000 0.455 92 A N 1.080 123.952 122.820 0.085 0.000 1.898 92 A HA 0.234 4.559 4.320 0.008 0.000 0.216 92 A C 2.680 180.253 177.584 -0.018 0.000 1.181 92 A CA 1.914 53.877 52.037 -0.123 0.000 0.620 92 A CB -1.246 17.826 19.000 0.120 0.000 0.819 92 A HN 0.595 nan 8.150 nan 0.000 0.442 93 A N -1.300 121.634 122.820 0.190 0.000 1.908 93 A HA -0.112 4.213 4.320 0.008 0.000 0.218 93 A C 2.064 179.910 177.584 0.436 0.000 1.181 93 A CA 1.718 53.961 52.037 0.343 0.000 0.627 93 A CB -0.719 18.547 19.000 0.443 0.000 0.818 93 A HN 0.635 nan 8.150 nan 0.000 0.445 94 F N 0.624 120.686 119.950 0.187 0.000 2.186 94 F HA 0.042 4.574 4.527 0.009 0.000 0.299 94 F C 2.529 178.292 175.800 -0.062 0.000 1.090 94 F CA 0.814 58.718 58.000 -0.159 0.000 1.307 94 F CB -0.336 38.430 39.000 -0.390 0.000 1.019 94 F HN 0.261 nan 8.300 nan 0.000 0.489 95 A N 0.457 123.207 122.820 -0.116 0.000 1.873 95 A HA -0.180 4.145 4.320 0.008 0.000 0.218 95 A C 2.435 179.902 177.584 -0.195 0.000 1.193 95 A CA 2.160 54.047 52.037 -0.251 0.000 0.629 95 A CB -1.602 17.067 19.000 -0.551 0.000 0.826 95 A HN 0.462 nan 8.150 nan 0.000 0.447 96 A N -1.240 121.515 122.820 -0.108 0.000 1.877 96 A HA -0.038 4.286 4.320 0.008 0.000 0.216 96 A C 2.065 179.627 177.584 -0.037 0.000 1.186 96 A CA 1.681 53.694 52.037 -0.041 0.000 0.620 96 A CB -0.799 18.220 19.000 0.032 0.000 0.822 96 A HN 0.795 nan 8.150 nan 0.000 0.443 97 F N 2.188 122.054 119.950 -0.141 0.000 2.091 97 F HA -0.258 4.273 4.527 0.008 0.000 0.299 97 F C 2.700 178.328 175.800 -0.287 0.000 1.103 97 F CA 2.676 60.564 58.000 -0.186 0.000 1.228 97 F CB -0.853 38.010 39.000 -0.227 0.000 0.984 97 F HN 0.354 nan 8.300 nan 0.000 0.477 98 T N -1.182 112.986 114.554 -0.642 0.000 2.746 98 T HA -0.210 4.144 4.350 0.008 0.000 0.267 98 T C 1.857 176.352 174.700 -0.342 0.000 1.039 98 T CA 1.576 63.335 62.100 -0.569 0.000 1.142 98 T CB -0.788 67.802 68.868 -0.465 0.000 0.866 98 T HN 0.318 nan 8.240 nan 0.000 0.444 99 N N 1.558 120.107 118.700 -0.252 0.000 2.120 99 N HA -0.056 4.689 4.740 0.008 0.000 0.188 99 N C 2.024 177.436 175.510 -0.163 0.000 1.024 99 N CA 1.429 54.385 53.050 -0.156 0.000 0.852 99 N CB -0.343 38.081 38.487 -0.106 0.000 1.003 99 N HN 0.648 nan 8.380 nan 0.000 0.424 100 E N 0.954 121.034 120.200 -0.201 0.000 2.051 100 E HA -0.102 4.253 4.350 0.008 0.000 0.192 100 E C 1.935 178.389 176.600 -0.243 0.000 0.991 100 E CA 1.124 57.420 56.400 -0.174 0.000 0.799 100 E CB -0.130 29.503 29.700 -0.112 0.000 0.748 100 E HN 0.339 nan 8.360 nan 0.000 0.449 101 A N 1.534 124.088 122.820 -0.443 0.000 1.933 101 A HA -0.092 4.232 4.320 0.008 0.000 0.218 101 A C 2.385 179.874 177.584 -0.157 0.000 1.175 101 A CA 1.752 53.536 52.037 -0.423 0.000 0.628 101 A CB -0.489 17.959 19.000 -0.920 0.000 0.814 101 A HN 0.285 nan 8.150 nan 0.000 0.444 102 A N -0.485 122.267 122.820 -0.113 0.000 1.898 102 A HA -0.097 4.228 4.320 0.008 0.000 0.216 102 A C 2.231 179.797 177.584 -0.030 0.000 1.181 102 A CA 2.207 54.241 52.037 -0.005 0.000 0.620 102 A CB -0.595 18.425 19.000 0.033 0.000 0.819 102 A HN 0.430 nan 8.150 nan 0.000 0.442 103 K N -0.048 120.310 120.400 -0.071 0.000 2.026 103 K HA -0.130 4.195 4.320 0.008 0.000 0.208 103 K C 2.351 178.891 176.600 -0.099 0.000 1.048 103 K CA 1.644 57.890 56.287 -0.068 0.000 0.929 103 K CB -0.644 31.815 32.500 -0.069 0.000 0.713 103 K HN 0.676 nan 8.250 nan 0.000 0.439 104 R N -1.078 119.314 120.500 -0.179 0.000 2.081 104 R HA -0.123 4.222 4.340 0.008 0.000 0.235 104 R C 1.592 177.671 176.300 -0.367 0.000 1.131 104 R CA 2.118 58.026 56.100 -0.321 0.000 0.960 104 R CB -0.254 29.747 30.300 -0.499 0.000 0.856 104 R HN 0.527 nan 8.270 nan 0.000 0.436 105 H N -1.629 117.429 119.070 -0.020 0.000 2.672 105 H HA 0.211 4.772 4.556 0.008 0.000 0.277 105 H C 0.605 175.923 175.328 -0.017 0.000 1.074 105 H CA 0.545 56.586 56.048 -0.012 0.000 1.173 105 H CB 1.157 30.908 29.762 -0.017 0.000 1.558 105 H HN 0.528 nan 8.280 nan 0.000 0.539 106 G N 1.834 110.665 108.800 0.052 0.000 2.273 106 G HA2 -0.279 3.685 3.960 0.008 0.000 0.280 106 G HA3 -0.279 3.685 3.960 0.008 0.000 0.280 106 G C 0.121 175.050 174.900 0.049 0.000 1.047 106 G CA 0.037 45.159 45.100 0.038 0.000 0.869 106 G HN 0.300 nan 8.290 nan 0.000 0.502 107 L N 0.108 121.367 121.223 0.060 0.000 2.360 107 L HA 0.297 4.642 4.340 0.008 0.000 0.276 107 L C 0.662 177.586 176.870 0.089 0.000 1.121 107 L CA -0.848 54.033 54.840 0.069 0.000 0.845 107 L CB 0.814 42.918 42.059 0.076 0.000 1.143 107 L HN 0.157 nan 8.230 nan 0.000 0.452 108 N N 3.580 122.346 118.700 0.109 0.000 2.437 108 N HA 0.187 4.932 4.740 0.008 0.000 0.243 108 N C 0.643 176.244 175.510 0.151 0.000 1.041 108 N CA -0.117 53.017 53.050 0.140 0.000 0.940 108 N CB 1.115 39.731 38.487 0.215 0.000 1.133 108 N HN 0.610 nan 8.380 nan 0.000 0.506 109 L N 1.656 122.947 121.223 0.113 0.000 2.362 109 L HA -0.064 4.281 4.340 0.008 0.000 0.219 109 L C 0.932 177.840 176.870 0.063 0.000 1.134 109 L CA 0.567 55.478 54.840 0.118 0.000 0.807 109 L CB -0.042 42.074 42.059 0.096 0.000 0.927 109 L HN 0.420 nan 8.230 nan 0.000 0.447 110 D N -0.787 119.606 120.400 -0.012 0.000 2.263 110 D HA -0.132 4.512 4.640 0.008 0.000 0.208 110 D C 1.331 177.411 176.300 -0.365 0.000 0.971 110 D CA 1.176 55.069 54.000 -0.179 0.000 0.867 110 D CB 0.020 40.668 40.800 -0.253 0.000 0.929 110 D HN 0.431 nan 8.370 nan 0.000 0.492 111 H N -0.873 118.224 119.070 0.045 0.000 2.475 111 H HA 0.547 5.107 4.556 0.008 0.000 0.276 111 H C -0.078 175.281 175.328 0.051 0.000 1.126 111 H CA -0.218 55.849 56.048 0.033 0.000 1.023 111 H CB 0.540 30.312 29.762 0.016 0.000 1.669 111 H HN -0.049 nan 8.280 nan 0.000 0.573 112 A N 0.902 123.808 122.820 0.142 0.000 2.337 112 A HA 0.578 4.902 4.320 0.008 0.000 0.329 112 A C 0.031 177.708 177.584 0.155 0.000 1.146 112 A CA -0.462 51.662 52.037 0.145 0.000 0.800 112 A CB 1.052 20.160 19.000 0.181 0.000 1.220 112 A HN 0.114 nan 8.150 nan 0.000 0.472 113 T N 1.946 116.572 114.554 0.121 0.000 2.807 113 T HA 0.530 4.884 4.350 0.008 0.000 0.279 113 T C -1.012 173.744 174.700 0.092 0.000 0.993 113 T CA 0.085 62.306 62.100 0.202 0.000 0.970 113 T CB 0.306 69.320 68.868 0.244 0.000 0.950 113 T HN 0.325 nan 8.240 nan 0.000 0.441 114 F N 3.051 123.090 119.950 0.148 0.000 2.371 114 F HA 0.482 5.014 4.527 0.007 0.000 0.363 114 F C 0.110 175.944 175.800 0.057 0.000 1.122 114 F CA -0.957 57.105 58.000 0.103 0.000 1.129 114 F CB 0.654 39.648 39.000 -0.010 0.000 1.173 114 F HN 0.288 nan 8.300 nan 0.000 0.489 115 L N 3.548 124.859 121.223 0.146 0.000 2.296 115 L HA 0.878 5.223 4.340 0.008 0.000 0.286 115 L C -0.087 176.801 176.870 0.029 0.000 1.023 115 L CA -0.103 54.782 54.840 0.075 0.000 0.812 115 L CB 1.179 43.278 42.059 0.067 0.000 1.223 115 L HN 0.665 nan 8.230 nan 0.000 0.421 116 G N 2.577 111.367 108.800 -0.017 0.000 2.563 116 G HA2 0.405 4.369 3.960 0.008 0.000 0.302 116 G HA3 0.405 4.369 3.960 0.008 0.000 0.302 116 G C -2.418 172.495 174.900 0.022 0.000 1.301 116 G CA -0.370 44.690 45.100 -0.067 0.000 0.965 116 G HN 0.429 nan 8.290 nan 0.000 0.480 117 Y N 2.030 122.264 120.300 -0.109 0.000 2.328 117 Y HA 0.547 5.101 4.550 0.007 0.000 0.336 117 Y C 0.873 176.710 175.900 -0.105 0.000 0.960 117 Y CA -0.060 57.984 58.100 -0.094 0.000 1.134 117 Y CB 1.367 39.800 38.460 -0.045 0.000 1.166 117 Y HN 1.072 nan 8.280 nan 0.000 0.464 118 S N 3.635 119.091 115.700 -0.407 0.000 4.150 118 S HA -0.404 4.071 4.470 0.008 0.000 0.575 118 S C 1.802 176.166 174.600 -0.393 0.000 1.878 118 S CA 1.954 59.851 58.200 -0.504 0.000 4.245 118 S CB -1.680 61.011 63.200 -0.849 0.000 0.231 118 S HN 1.036 nan 8.310 nan 0.000 0.469 119 N N 1.204 119.663 118.700 -0.402 0.000 2.094 119 N HA -0.141 4.603 4.740 0.008 0.000 0.191 119 N C 1.825 177.089 175.510 -0.410 0.000 1.023 119 N CA 1.762 54.547 53.050 -0.440 0.000 0.857 119 N CB -0.962 37.308 38.487 -0.361 0.000 1.013 119 N HN 0.640 nan 8.380 nan 0.000 0.426 120 G N 0.243 108.829 108.800 -0.358 0.000 2.422 120 G HA2 -0.152 3.812 3.960 0.008 0.000 0.218 120 G HA3 -0.152 3.812 3.960 0.008 0.000 0.218 120 G C 1.593 176.185 174.900 -0.514 0.000 1.146 120 G CA 0.877 45.552 45.100 -0.707 0.000 0.769 120 G HN 0.478 nan 8.290 nan 0.000 0.547 121 A N 1.312 123.953 122.820 -0.298 0.000 1.933 121 A HA -0.093 4.231 4.320 0.008 0.000 0.218 121 A C 2.227 179.691 177.584 -0.200 0.000 1.175 121 A CA 1.863 53.777 52.037 -0.205 0.000 0.628 121 A CB -0.337 18.587 19.000 -0.128 0.000 0.814 121 A HN 0.363 nan 8.150 nan 0.000 0.444 122 N N -0.044 118.536 118.700 -0.199 0.000 2.354 122 N HA -0.047 4.698 4.740 0.008 0.000 0.179 122 N C 1.596 177.100 175.510 -0.009 0.000 1.021 122 N CA 0.602 53.594 53.050 -0.096 0.000 0.887 122 N CB -0.397 38.045 38.487 -0.074 0.000 0.974 122 N HN 0.383 nan 8.380 nan 0.000 0.437 123 L N 1.236 122.427 121.223 -0.054 0.000 1.994 123 L HA -0.098 4.247 4.340 0.008 0.000 0.208 123 L C 1.880 178.593 176.870 -0.262 0.000 1.071 123 L CA 1.411 56.168 54.840 -0.140 0.000 0.745 123 L CB -0.802 40.932 42.059 -0.541 0.000 0.892 123 L HN -0.089 nan 8.230 nan 0.000 0.431 124 V N 0.574 120.292 119.914 -0.327 0.000 2.287 124 V HA -0.286 3.838 4.120 0.008 0.000 0.248 124 V C 2.930 178.906 176.094 -0.195 0.000 1.053 124 V CA 1.910 64.054 62.300 -0.261 0.000 1.027 124 V CB -0.984 30.729 31.823 -0.183 0.000 0.646 124 V HN 0.691 nan 8.190 nan 0.000 0.447 125 S N -0.306 115.299 115.700 -0.159 0.000 2.368 125 S HA -0.205 4.270 4.470 0.008 0.000 0.225 125 S C 2.045 176.558 174.600 -0.144 0.000 1.030 125 S CA 1.742 59.862 58.200 -0.133 0.000 0.999 125 S CB -0.614 62.520 63.200 -0.110 0.000 0.844 125 S HN 0.502 nan 8.310 nan 0.000 0.459 126 S N 1.725 117.337 115.700 -0.147 0.000 2.383 126 S HA 0.143 4.618 4.470 0.008 0.000 0.227 126 S C 0.910 175.450 174.600 -0.098 0.000 1.026 126 S CA 0.535 58.648 58.200 -0.145 0.000 0.981 126 S CB -0.684 62.410 63.200 -0.178 0.000 0.818 126 S HN 0.510 nan 8.310 nan 0.000 0.472 130 L N -0.025 121.063 121.223 -0.225 0.000 2.354 130 L HA 0.179 4.524 4.340 0.008 0.000 0.212 130 L C 0.559 177.013 176.870 -0.693 0.000 1.091 130 L CA 0.576 55.178 54.840 -0.395 0.000 0.828 130 L CB 0.222 42.067 42.059 -0.356 0.000 0.973 130 L HN 0.250 nan 8.230 nan 0.000 0.461 131 H N 0.037 119.052 119.070 -0.092 0.000 2.439 131 H HA 0.299 4.860 4.556 0.008 0.000 0.230 131 H C -2.337 172.929 175.328 -0.105 0.000 1.420 131 H CA -1.771 54.225 56.048 -0.086 0.000 1.305 131 H CB 0.158 29.872 29.762 -0.079 0.000 1.667 131 H HN 0.024 nan 8.280 nan 0.000 0.515 132 P HA 0.123 nan 4.420 nan 0.000 0.269 132 P C 1.200 178.476 177.300 -0.040 0.000 1.215 132 P CA 0.793 63.859 63.100 -0.057 0.000 0.780 132 P CB 1.130 32.797 31.700 -0.056 0.000 0.898 133 G N 0.771 109.541 108.800 -0.050 0.000 2.201 133 G HA2 -0.211 3.753 3.960 0.008 0.000 0.212 133 G HA3 -0.211 3.753 3.960 0.008 0.000 0.212 133 G C 0.618 175.483 174.900 -0.058 0.000 0.994 133 G CA 0.201 45.275 45.100 -0.042 0.000 0.644 133 G HN 0.474 nan 8.290 nan 0.000 0.508 134 I N 0.003 120.514 120.570 -0.099 0.000 3.132 134 I HA 0.200 4.374 4.170 0.008 0.000 0.255 134 I C 1.129 177.137 176.117 -0.182 0.000 1.118 134 I CA 0.127 61.341 61.300 -0.143 0.000 1.463 134 I CB 0.071 37.945 38.000 -0.209 0.000 1.356 134 I HN -0.026 nan 8.210 nan 0.000 0.463 135 V N 2.376 122.107 119.914 -0.306 0.000 2.488 135 V HA 0.100 4.225 4.120 0.008 0.000 0.277 135 V C 0.786 176.837 176.094 -0.072 0.000 1.046 135 V CA 0.169 62.283 62.300 -0.309 0.000 0.986 135 V CB 1.138 32.678 31.823 -0.472 0.000 0.989 135 V HN 0.312 nan 8.190 nan 0.000 0.475 136 R N 3.194 123.720 120.500 0.045 0.000 2.316 136 R HA 0.496 4.841 4.340 0.008 0.000 0.201 136 R C -0.411 175.947 176.300 0.097 0.000 0.888 136 R CA 0.379 56.507 56.100 0.047 0.000 1.041 136 R CB 0.353 30.667 30.300 0.023 0.000 1.115 136 R HN 0.600 nan 8.270 nan 0.000 0.559 137 L N -0.097 121.240 121.223 0.190 0.000 2.464 137 L HA 0.741 5.086 4.340 0.008 0.000 0.266 137 L C -1.407 175.692 176.870 0.380 0.000 0.965 137 L CA -1.055 53.960 54.840 0.292 0.000 0.833 137 L CB 2.360 44.559 42.059 0.233 0.000 1.296 137 L HN -0.038 nan 8.230 nan 0.000 0.405 138 A N 2.540 125.590 122.820 0.383 0.000 2.422 138 A HA 0.938 5.263 4.320 0.008 0.000 0.302 138 A C -1.062 176.531 177.584 0.016 0.000 1.041 138 A CA -0.439 51.727 52.037 0.215 0.000 0.708 138 A CB 1.953 21.002 19.000 0.081 0.000 1.257 138 A HN 0.726 nan 8.150 nan 0.000 0.414 139 A N 2.376 125.162 122.820 -0.056 0.000 2.311 139 A HA 0.683 5.007 4.320 0.008 0.000 0.306 139 A C -0.988 176.510 177.584 -0.144 0.000 1.189 139 A CA -0.306 51.571 52.037 -0.266 0.000 0.791 139 A CB 0.317 19.172 19.000 -0.241 0.000 1.172 139 A HN 0.810 nan 8.150 nan 0.000 0.481 140 L N 4.017 125.140 121.223 -0.166 0.000 2.295 140 L HA 0.416 4.761 4.340 0.008 0.000 0.281 140 L C -0.830 175.997 176.870 -0.071 0.000 1.018 140 L CA -0.284 54.497 54.840 -0.099 0.000 0.841 140 L CB 1.124 43.128 42.059 -0.093 0.000 1.218 140 L HN 0.568 nan 8.230 nan 0.000 0.424 141 L N 5.120 126.334 121.223 -0.015 0.000 2.264 141 L HA 0.465 4.810 4.340 0.008 0.000 0.289 141 L C 0.238 177.170 176.870 0.103 0.000 1.044 141 L CA -0.930 53.935 54.840 0.042 0.000 0.807 141 L CB 0.699 42.793 42.059 0.059 0.000 1.192 141 L HN 0.631 nan 8.230 nan 0.000 0.425 142 R N 0.202 120.752 120.500 0.083 0.000 3.264 142 R HA -0.139 4.206 4.340 0.008 0.000 0.251 142 R C -2.530 173.808 176.300 0.062 0.000 0.971 142 R CA 0.082 56.253 56.100 0.118 0.000 0.658 142 R CB -2.073 28.310 30.300 0.138 0.000 1.095 142 R HN 0.455 nan 8.270 nan 0.000 0.443 146 V N -1.903 117.973 119.914 -0.063 0.000 3.426 146 V HA 0.396 4.521 4.120 0.008 0.000 0.271 146 V C 0.093 176.142 176.094 -0.075 0.000 1.530 146 V CA 0.171 62.452 62.300 -0.032 0.000 1.021 146 V CB -0.103 31.639 31.823 -0.135 0.000 0.824 146 V HN 0.349 nan 8.190 nan 0.000 0.432 147 L N 1.902 123.055 121.223 -0.116 0.000 2.292 147 L HA 0.480 4.825 4.340 0.008 0.000 0.284 147 L C 0.942 177.732 176.870 -0.132 0.000 1.065 147 L CA -0.346 54.416 54.840 -0.128 0.000 0.806 147 L CB 1.411 43.389 42.059 -0.134 0.000 1.175 147 L HN 0.098 nan 8.230 nan 0.000 0.431 148 D N 0.212 120.507 120.400 -0.174 0.000 2.123 148 D HA -0.045 4.600 4.640 0.008 0.000 0.200 148 D C 0.173 176.171 176.300 -0.503 0.000 0.976 148 D CA 1.509 55.300 54.000 -0.347 0.000 0.831 148 D CB 0.129 40.665 40.800 -0.441 0.000 0.974 148 D HN 0.489 nan 8.370 nan 0.000 0.469 149 H N -1.246 117.801 119.070 -0.038 0.000 2.529 149 H HA 0.552 5.113 4.556 0.008 0.000 0.348 149 H C -0.867 174.427 175.328 -0.058 0.000 1.079 149 H CA -0.748 55.279 56.048 -0.034 0.000 1.198 149 H CB 2.235 31.979 29.762 -0.030 0.000 1.521 149 H HN -0.314 nan 8.280 nan 0.000 0.514 150 V N 4.649 124.598 119.914 0.057 0.000 2.487 150 V HA 0.309 4.434 4.120 0.008 0.000 0.298 150 V C -1.828 174.262 176.094 -0.007 0.000 1.028 150 V CA -1.638 60.639 62.300 -0.038 0.000 0.860 150 V CB 1.424 33.188 31.823 -0.098 0.000 0.991 150 V HN 0.723 nan 8.190 nan 0.000 0.427 151 P HA 0.248 nan 4.420 nan 0.000 0.274 151 P C -0.147 177.175 177.300 0.037 0.000 1.264 151 P CA -0.468 62.616 63.100 -0.026 0.000 0.795 151 P CB 0.514 32.169 31.700 -0.075 0.000 1.064 152 A N 0.270 123.119 122.820 0.047 0.000 3.074 152 A HA 0.247 4.572 4.320 0.008 0.000 0.251 152 A C 0.156 177.797 177.584 0.095 0.000 1.695 152 A CA 0.012 52.104 52.037 0.091 0.000 1.343 152 A CB -1.445 17.580 19.000 0.042 0.000 1.078 152 A HN 0.421 nan 8.150 nan 0.000 0.644 153 T N 0.855 115.491 114.554 0.138 0.000 2.771 153 T HA 0.282 4.636 4.350 0.008 0.000 0.291 153 T C -0.505 174.304 174.700 0.182 0.000 0.954 153 T CA -0.145 62.003 62.100 0.079 0.000 1.045 153 T CB 1.122 69.958 68.868 -0.055 0.000 0.917 153 T HN 0.465 nan 8.240 nan 0.000 0.484 154 D N 3.178 123.627 120.400 0.082 0.000 2.443 154 D HA 0.211 4.855 4.640 0.008 0.000 0.221 154 D C 0.944 177.267 176.300 0.038 0.000 1.097 154 D CA -0.628 53.410 54.000 0.064 0.000 0.865 154 D CB 0.613 41.431 40.800 0.029 0.000 1.034 154 D HN 0.391 nan 8.370 nan 0.000 0.511 155 L N 3.319 124.572 121.223 0.050 0.000 2.549 155 L HA 0.047 4.392 4.340 0.008 0.000 0.229 155 L C 1.481 178.360 176.870 0.015 0.000 1.158 155 L CA 0.601 55.454 54.840 0.022 0.000 0.842 155 L CB -0.481 41.596 42.059 0.030 0.000 0.952 155 L HN 0.663 nan 8.230 nan 0.000 0.452 156 A N 0.249 123.080 122.820 0.018 0.000 2.791 156 A HA -0.134 4.191 4.320 0.008 0.000 0.292 156 A C 1.384 178.975 177.584 0.011 0.000 1.487 156 A CA 0.735 52.778 52.037 0.010 0.000 0.760 156 A CB -2.004 16.997 19.000 0.002 0.000 1.031 156 A HN 0.981 nan 8.150 nan 0.000 0.503 157 G N -1.694 107.118 108.800 0.020 0.000 2.148 157 G HA2 -0.177 3.787 3.960 0.008 0.000 0.254 157 G HA3 -0.177 3.787 3.960 0.008 0.000 0.254 157 G C 0.406 175.324 174.900 0.031 0.000 0.981 157 G CA 0.475 45.590 45.100 0.024 0.000 0.670 157 G HN 2.547 nan 8.290 nan 0.000 0.528 158 I N -1.233 119.356 120.570 0.032 0.000 2.775 158 I HA 0.549 4.724 4.170 0.008 0.000 0.290 158 I C 0.547 176.719 176.117 0.091 0.000 1.203 158 I CA -0.539 60.789 61.300 0.047 0.000 1.433 158 I CB 0.397 38.418 38.000 0.035 0.000 1.354 158 I HN -0.040 nan 8.210 nan 0.000 0.579 159 R N 4.382 124.961 120.500 0.131 0.000 2.267 159 R HA 0.373 4.718 4.340 0.008 0.000 0.319 159 R C -0.238 176.301 176.300 0.398 0.000 1.067 159 R CA -0.114 56.136 56.100 0.251 0.000 0.936 159 R CB 0.892 31.315 30.300 0.205 0.000 1.006 159 R HN 0.849 nan 8.270 nan 0.000 0.452 160 T N 0.789 115.522 114.554 0.299 0.000 2.812 160 T HA 0.530 4.884 4.350 0.008 0.000 0.282 160 T C -0.683 173.998 174.700 -0.031 0.000 0.990 160 T CA -0.966 61.214 62.100 0.133 0.000 0.960 160 T CB 1.155 70.049 68.868 0.044 0.000 0.948 160 T HN 0.270 nan 8.240 nan 0.000 0.438 161 L N 3.989 124.926 121.223 -0.478 0.000 2.309 161 L HA 0.756 5.101 4.340 0.008 0.000 0.282 161 L C -1.158 175.464 176.870 -0.413 0.000 1.036 161 L CA -0.901 53.483 54.840 -0.761 0.000 0.806 161 L CB 0.685 41.660 42.059 -1.807 0.000 1.220 161 L HN 0.781 nan 8.230 nan 0.000 0.429 162 I N 6.085 126.501 120.570 -0.256 0.000 2.498 162 I HA 0.424 4.598 4.170 0.008 0.000 0.290 162 I C -0.810 175.236 176.117 -0.119 0.000 1.032 162 I CA -0.442 60.770 61.300 -0.148 0.000 1.073 162 I CB 1.904 39.861 38.000 -0.071 0.000 1.251 162 I HN 0.481 nan 8.210 nan 0.000 0.426 163 I N 5.578 126.096 120.570 -0.087 0.000 2.411 163 I HA 0.532 4.707 4.170 0.008 0.000 0.284 163 I C 0.152 176.271 176.117 0.003 0.000 1.012 163 I CA -0.511 60.760 61.300 -0.048 0.000 1.119 163 I CB 1.665 39.629 38.000 -0.061 0.000 1.261 163 I HN 0.572 nan 8.210 nan 0.000 0.448 164 A N 4.445 127.278 122.820 0.022 0.000 2.304 164 A HA 0.779 5.103 4.320 0.008 0.000 0.301 164 A C 0.356 177.976 177.584 0.060 0.000 1.132 164 A CA -0.439 51.634 52.037 0.061 0.000 0.819 164 A CB 0.910 19.944 19.000 0.057 0.000 1.094 164 A HN 0.806 nan 8.150 nan 0.000 0.492 165 G N -0.044 108.813 108.800 0.094 0.000 2.322 165 G HA2 0.507 4.472 3.960 0.008 0.000 0.309 165 G HA3 0.507 4.472 3.960 0.008 0.000 0.309 165 G C 0.857 175.800 174.900 0.072 0.000 1.121 165 G CA 0.265 45.415 45.100 0.084 0.000 0.886 165 G HN 1.284 nan 8.290 nan 0.000 0.447 166 A N 2.466 125.314 122.820 0.047 0.000 2.024 166 A HA 0.171 4.496 4.320 0.008 0.000 0.220 166 A C 2.314 179.918 177.584 0.033 0.000 1.164 166 A CA 2.111 54.168 52.037 0.032 0.000 0.643 166 A CB -0.061 18.952 19.000 0.022 0.000 0.806 166 A HN 1.268 nan 8.150 nan 0.000 0.451 167 A N -0.913 121.935 122.820 0.046 0.000 2.379 167 A HA 0.252 4.577 4.320 0.008 0.000 0.236 167 A C 0.445 178.069 177.584 0.067 0.000 1.272 167 A CA 0.202 52.266 52.037 0.045 0.000 0.886 167 A CB -0.150 18.876 19.000 0.044 0.000 0.962 167 A HN 0.275 nan 8.150 nan 0.000 0.504 168 D N 0.529 120.985 120.400 0.094 0.000 2.483 168 D HA 0.189 4.833 4.640 0.008 0.000 0.220 168 D C 1.011 177.341 176.300 0.050 0.000 1.173 168 D CA -0.062 54.023 54.000 0.141 0.000 0.964 168 D CB 0.724 41.678 40.800 0.256 0.000 1.046 168 D HN 0.336 nan 8.370 nan 0.000 0.517 169 E N 1.535 121.729 120.200 -0.010 0.000 2.077 169 E HA -0.140 4.215 4.350 0.008 0.000 0.193 169 E C 1.346 177.859 176.600 -0.144 0.000 0.989 169 E CA 1.629 57.989 56.400 -0.067 0.000 0.800 169 E CB 0.172 29.834 29.700 -0.063 0.000 0.746 169 E HN 0.372 nan 8.360 nan 0.000 0.452 170 T N -0.768 113.620 114.554 -0.277 0.000 2.812 170 T HA -0.078 4.277 4.350 0.008 0.000 0.264 170 T C 1.046 175.506 174.700 -0.400 0.000 1.042 170 T CA 1.466 63.269 62.100 -0.495 0.000 1.140 170 T CB -0.310 67.971 68.868 -0.980 0.000 0.870 170 T HN 0.230 nan 8.240 nan 0.000 0.445 171 Y N 0.644 121.016 120.300 0.120 0.000 2.507 171 Y HA 0.403 4.957 4.550 0.006 0.000 0.263 171 Y C 2.597 178.611 175.900 0.192 0.000 1.093 171 Y CA -0.603 57.649 58.100 0.253 0.000 1.285 171 Y CB -0.935 37.643 38.460 0.197 0.000 1.115 171 Y HN 0.203 nan 8.280 nan 0.000 0.533 172 G N 1.795 110.705 108.800 0.184 0.000 2.469 172 G HA2 -0.237 3.727 3.960 0.008 0.000 0.219 172 G HA3 -0.237 3.727 3.960 0.008 0.000 0.219 172 G C -0.581 174.309 174.900 -0.016 0.000 1.150 172 G CA 0.908 46.066 45.100 0.096 0.000 0.763 172 G HN 0.294 nan 8.290 nan 0.000 0.561 173 P HA -0.067 nan 4.420 nan 0.000 0.220 173 P C 0.915 177.980 177.300 -0.393 0.000 1.144 173 P CA 0.754 63.615 63.100 -0.398 0.000 0.800 173 P CB -0.107 31.178 31.700 -0.692 0.000 0.772 174 F N -2.483 117.513 119.950 0.076 0.000 2.749 174 F HA 0.042 4.573 4.527 0.007 0.000 0.300 174 F C 2.082 177.920 175.800 0.063 0.000 1.103 174 F CA 0.117 58.162 58.000 0.076 0.000 1.342 174 F CB -1.061 38.006 39.000 0.112 0.000 1.098 174 F HN -0.286 nan 8.300 nan 0.000 0.586 175 V N 1.366 121.382 119.914 0.170 0.000 2.295 175 V HA -0.196 3.929 4.120 0.008 0.000 0.246 175 V C -0.204 175.940 176.094 0.082 0.000 1.049 175 V CA 1.910 64.281 62.300 0.117 0.000 1.024 175 V CB -1.508 30.366 31.823 0.084 0.000 0.648 175 V HN 0.162 nan 8.190 nan 0.000 0.447 176 P HA -0.188 nan 4.420 nan 0.000 0.216 176 P C 1.718 179.056 177.300 0.063 0.000 1.153 176 P CA 2.090 65.218 63.100 0.046 0.000 0.858 176 P CB -0.169 31.546 31.700 0.026 0.000 0.789 177 A N -0.854 122.022 122.820 0.093 0.000 1.908 177 A HA -0.199 4.126 4.320 0.008 0.000 0.218 177 A C 2.150 179.786 177.584 0.087 0.000 1.181 177 A CA 1.583 53.681 52.037 0.103 0.000 0.627 177 A CB -1.638 17.459 19.000 0.163 0.000 0.818 177 A HN 0.163 nan 8.150 nan 0.000 0.445 178 L N -0.251 121.027 121.223 0.092 0.000 2.056 178 L HA -0.069 4.275 4.340 0.008 0.000 0.207 178 L C 2.409 179.307 176.870 0.048 0.000 1.078 178 L CA 1.674 56.551 54.840 0.062 0.000 0.749 178 L CB -0.478 41.616 42.059 0.057 0.000 0.901 178 L HN 0.152 nan 8.230 nan 0.000 0.433 179 V N -0.629 119.313 119.914 0.046 0.000 2.287 179 V HA -0.344 3.781 4.120 0.008 0.000 0.248 179 V C 2.477 178.596 176.094 0.041 0.000 1.053 179 V CA 2.357 64.679 62.300 0.037 0.000 1.027 179 V CB -1.110 30.732 31.823 0.031 0.000 0.646 179 V HN 0.538 nan 8.190 nan 0.000 0.447 180 T N 0.243 114.824 114.554 0.045 0.000 2.708 180 T HA -0.178 4.176 4.350 0.008 0.000 0.266 180 T C 1.876 176.609 174.700 0.055 0.000 1.037 180 T CA 1.825 63.950 62.100 0.042 0.000 1.146 180 T CB -0.349 68.542 68.868 0.040 0.000 0.865 180 T HN 0.309 nan 8.240 nan 0.000 0.435 181 L N 1.107 122.373 121.223 0.072 0.000 1.989 181 L HA -0.037 4.308 4.340 0.008 0.000 0.211 181 L C 2.174 179.138 176.870 0.157 0.000 1.071 181 L CA 1.756 56.666 54.840 0.117 0.000 0.749 181 L CB -0.703 41.408 42.059 0.086 0.000 0.890 181 L HN 0.254 nan 8.230 nan 0.000 0.431 182 L N -1.360 119.917 121.223 0.092 0.000 2.093 182 L HA -0.145 4.199 4.340 0.008 0.000 0.208 182 L C 2.443 179.367 176.870 0.091 0.000 1.085 182 L CA 1.171 56.063 54.840 0.086 0.000 0.755 182 L CB -0.706 41.376 42.059 0.038 0.000 0.904 182 L HN 0.242 nan 8.230 nan 0.000 0.435 183 S N -0.186 115.551 115.700 0.062 0.000 2.383 183 S HA -0.116 4.358 4.470 0.008 0.000 0.227 183 S C 1.990 176.604 174.600 0.023 0.000 1.026 183 S CA 1.037 59.262 58.200 0.042 0.000 0.981 183 S CB -0.196 63.023 63.200 0.031 0.000 0.818 183 S HN 0.376 nan 8.310 nan 0.000 0.472 184 R N 0.323 120.828 120.500 0.010 0.000 2.237 184 R HA 0.027 4.371 4.340 0.008 0.000 0.219 184 R C 1.062 177.257 176.300 -0.176 0.000 1.080 184 R CA 0.795 56.849 56.100 -0.076 0.000 0.995 184 R CB -0.180 30.055 30.300 -0.109 0.000 0.875 184 R HN 0.490 nan 8.270 nan 0.000 0.462 185 H N -0.959 118.108 119.070 -0.004 0.000 2.520 185 H HA 0.152 4.712 4.556 0.008 0.000 0.284 185 H C 0.975 176.298 175.328 -0.008 0.000 1.037 185 H CA 0.711 56.753 56.048 -0.010 0.000 1.168 185 H CB 1.068 30.820 29.762 -0.017 0.000 1.497 185 H HN 0.454 nan 8.280 nan 0.000 0.547 186 G N 0.789 109.624 108.800 0.059 0.000 2.141 186 G HA2 -0.251 3.714 3.960 0.008 0.000 0.242 186 G HA3 -0.251 3.714 3.960 0.008 0.000 0.242 186 G C 0.526 175.452 174.900 0.045 0.000 0.982 186 G CA 0.164 45.287 45.100 0.038 0.000 0.662 186 G HN 0.630 nan 8.290 nan 0.000 0.527 187 A N -0.128 122.726 122.820 0.057 0.000 2.351 187 A HA 0.639 4.963 4.320 0.008 0.000 0.257 187 A C 0.492 178.110 177.584 0.057 0.000 1.087 187 A CA 0.507 52.577 52.037 0.055 0.000 0.798 187 A CB 0.459 19.492 19.000 0.055 0.000 1.033 187 A HN 0.675 nan 8.150 nan 0.000 0.488 188 E N 1.634 121.876 120.200 0.069 0.000 2.001 188 E HA 0.431 4.786 4.350 0.008 0.000 0.279 188 E C -1.205 175.462 176.600 0.110 0.000 1.045 188 E CA -0.342 56.107 56.400 0.081 0.000 0.833 188 E CB 0.448 30.198 29.700 0.083 0.000 1.077 188 E HN 0.373 nan 8.360 nan 0.000 0.397 189 V N 4.385 124.351 119.914 0.086 0.000 2.439 189 V HA 0.182 4.306 4.120 0.008 0.000 0.282 189 V C -0.102 176.042 176.094 0.083 0.000 1.039 189 V CA -0.614 61.730 62.300 0.074 0.000 0.913 189 V CB 1.584 33.434 31.823 0.044 0.000 0.983 189 V HN 0.655 nan 8.190 nan 0.000 0.460 190 D N 3.794 124.240 120.400 0.076 0.000 2.453 190 D HA 0.614 5.258 4.640 0.008 0.000 0.238 190 D C -0.413 175.868 176.300 -0.030 0.000 1.088 190 D CA -0.157 53.878 54.000 0.058 0.000 0.854 190 D CB 1.627 42.519 40.800 0.153 0.000 1.076 190 D HN 0.716 nan 8.370 nan 0.000 0.533 191 A N 4.289 127.103 122.820 -0.011 0.000 2.331 191 A HA 0.821 5.146 4.320 0.008 0.000 0.320 191 A C -0.295 177.281 177.584 -0.014 0.000 1.138 191 A CA -0.819 51.202 52.037 -0.027 0.000 0.790 191 A CB 1.143 20.138 19.000 -0.007 0.000 1.206 191 A HN 0.429 nan 8.150 nan 0.000 0.470 192 R N 1.287 121.772 120.500 -0.025 0.000 2.803 192 R HA 0.663 5.008 4.340 0.008 0.000 0.276 192 R C -1.244 175.055 176.300 -0.002 0.000 0.978 192 R CA -0.673 55.420 56.100 -0.011 0.000 0.939 192 R CB 1.309 31.598 30.300 -0.019 0.000 1.179 192 R HN 0.675 nan 8.270 nan 0.000 0.472 193 I N 3.526 124.100 120.570 0.006 0.000 2.406 193 I HA 0.460 4.635 4.170 0.008 0.000 0.290 193 I C 0.469 176.593 176.117 0.012 0.000 0.999 193 I CA -0.830 60.478 61.300 0.013 0.000 1.124 193 I CB 1.521 39.530 38.000 0.015 0.000 1.289 193 I HN 0.498 nan 8.210 nan 0.000 0.441 194 I N 3.341 123.919 120.570 0.014 0.000 2.910 194 I HA 0.564 4.739 4.170 0.008 0.000 0.310 194 I C -2.188 173.940 176.117 0.018 0.000 1.043 194 I CA -2.378 58.929 61.300 0.012 0.000 1.053 194 I CB 1.763 39.766 38.000 0.005 0.000 1.242 194 I HN 0.220 nan 8.210 nan 0.000 0.452 195 P HA -0.025 nan 4.420 nan 0.000 0.228 195 P C 0.186 177.501 177.300 0.024 0.000 1.151 195 P CA 0.820 63.931 63.100 0.018 0.000 0.770 195 P CB -0.014 31.695 31.700 0.014 0.000 0.786 196 S N -0.464 115.251 115.700 0.025 0.000 2.580 196 S HA 0.347 4.822 4.470 0.008 0.000 0.266 196 S C 1.335 175.969 174.600 0.057 0.000 1.354 196 S CA -0.010 58.210 58.200 0.032 0.000 1.008 196 S CB 0.252 63.464 63.200 0.019 0.000 0.898 196 S HN 0.162 nan 8.310 nan 0.000 0.555 197 G N -0.160 108.685 108.800 0.074 0.000 2.624 197 G HA2 0.123 4.088 3.960 0.008 0.000 0.217 197 G HA3 0.123 4.088 3.960 0.008 0.000 0.217 197 G C 0.570 175.582 174.900 0.186 0.000 1.506 197 G CA 0.023 45.197 45.100 0.122 0.000 1.072 197 G HN 0.803 nan 8.290 nan 0.000 0.568 198 H N -0.261 118.898 119.070 0.148 0.000 2.495 198 H HA 0.082 4.641 4.556 0.005 0.000 0.287 198 H C 0.189 175.673 175.328 0.259 0.000 1.033 198 H CA 0.523 56.710 56.048 0.232 0.000 1.307 198 H CB -0.123 29.804 29.762 0.275 0.000 1.401 198 H HN 0.205 nan 8.280 nan 0.000 0.555 199 D N 0.342 120.825 120.400 0.139 0.000 2.399 199 D HA 0.139 4.784 4.640 0.008 0.000 0.241 199 D C 0.638 176.873 176.300 -0.107 0.000 1.133 199 D CA 0.146 54.156 54.000 0.017 0.000 0.890 199 D CB 0.849 41.672 40.800 0.037 0.000 1.201 199 D HN 0.453 nan 8.370 nan 0.000 0.432 200 I N -2.211 118.190 120.570 -0.281 0.000 2.863 200 I HA 0.890 5.065 4.170 0.008 0.000 0.311 200 I C 0.569 176.574 176.117 -0.187 0.000 1.026 200 I CA -0.698 60.429 61.300 -0.288 0.000 1.077 200 I CB 2.229 39.915 38.000 -0.523 0.000 1.262 200 I HN 0.394 nan 8.210 nan 0.000 0.461 201 G N 2.194 110.916 108.800 -0.130 0.000 2.510 201 G HA2 0.137 4.102 3.960 0.008 0.000 0.277 201 G HA3 0.137 4.102 3.960 0.008 0.000 0.277 201 G C -0.636 174.230 174.900 -0.057 0.000 1.223 201 G CA -0.094 44.957 45.100 -0.082 0.000 0.887 201 G HN 0.520 nan 8.290 nan 0.000 0.485 202 D N 0.434 120.813 120.400 -0.035 0.000 2.149 202 D HA -0.019 4.626 4.640 0.008 0.000 0.198 202 D C -0.358 175.932 176.300 -0.016 0.000 0.990 202 D CA 1.494 55.482 54.000 -0.021 0.000 0.839 202 D CB -0.956 39.836 40.800 -0.012 0.000 0.948 202 D HN 0.128 nan 8.370 nan 0.000 0.460 203 P HA -0.107 nan 4.420 nan 0.000 0.216 203 P C 0.986 178.277 177.300 -0.015 0.000 1.150 203 P CA 1.158 64.251 63.100 -0.011 0.000 0.837 203 P CB 0.069 31.763 31.700 -0.011 0.000 0.786 204 D N -0.488 119.893 120.400 -0.032 0.000 2.097 204 D HA -0.128 4.517 4.640 0.008 0.000 0.195 204 D C 1.984 178.270 176.300 -0.024 0.000 0.989 204 D CA 1.563 55.538 54.000 -0.041 0.000 0.827 204 D CB -0.424 40.332 40.800 -0.073 0.000 0.966 204 D HN 0.085 nan 8.370 nan 0.000 0.456 205 A N 1.570 124.379 122.820 -0.019 0.000 1.908 205 A HA -0.101 4.224 4.320 0.008 0.000 0.218 205 A C 2.384 179.982 177.584 0.023 0.000 1.181 205 A CA 2.194 54.233 52.037 0.003 0.000 0.627 205 A CB -0.652 18.348 19.000 -0.001 0.000 0.818 205 A HN 0.254 nan 8.150 nan 0.000 0.445 206 A N -0.181 122.650 122.820 0.018 0.000 1.902 206 A HA -0.084 4.240 4.320 0.008 0.000 0.217 206 A C 2.137 179.749 177.584 0.048 0.000 1.181 206 A CA 1.572 53.627 52.037 0.029 0.000 0.623 206 A CB -0.564 18.448 19.000 0.020 0.000 0.818 206 A HN 0.510 nan 8.150 nan 0.000 0.443 207 I N -0.503 120.091 120.570 0.039 0.000 2.252 207 I HA -0.185 3.989 4.170 0.008 0.000 0.245 207 I C 2.347 178.529 176.117 0.109 0.000 1.102 207 I CA 0.982 62.315 61.300 0.055 0.000 1.385 207 I CB -0.332 37.675 38.000 0.012 0.000 1.064 207 I HN 0.152 nan 8.210 nan 0.000 0.414 208 V N 0.930 120.894 119.914 0.084 0.000 2.287 208 V HA -0.335 3.790 4.120 0.008 0.000 0.248 208 V C 2.627 178.882 176.094 0.267 0.000 1.053 208 V CA 2.157 64.561 62.300 0.174 0.000 1.027 208 V CB -0.876 31.008 31.823 0.101 0.000 0.646 208 V HN 0.421 nan 8.190 nan 0.000 0.447 209 R N -0.522 120.071 120.500 0.155 0.000 2.080 209 R HA -0.210 4.134 4.340 0.008 0.000 0.236 209 R C 2.505 178.879 176.300 0.123 0.000 1.137 209 R CA 1.851 58.023 56.100 0.120 0.000 0.943 209 R CB -0.252 30.091 30.300 0.072 0.000 0.846 209 R HN 0.490 nan 8.270 nan 0.000 0.431 210 Q N -0.619 119.257 119.800 0.127 0.000 2.079 210 Q HA -0.217 4.128 4.340 0.008 0.000 0.200 210 Q C 1.726 177.823 176.000 0.161 0.000 0.974 210 Q CA 1.657 57.529 55.803 0.114 0.000 0.840 210 Q CB -0.426 28.371 28.738 0.099 0.000 0.898 210 Q HN 0.508 nan 8.270 nan 0.000 0.430 211 W N 1.444 122.753 121.300 0.015 0.000 2.321 211 W HA -0.214 4.452 4.660 0.009 0.000 0.306 211 W C 1.736 178.267 176.519 0.020 0.000 1.217 211 W CA 1.419 58.775 57.345 0.017 0.000 1.257 211 W CB -0.456 29.015 29.460 0.019 0.000 1.145 211 W HN 0.071 nan 8.180 nan 0.000 0.509 212 L N 0.580 121.818 121.223 0.025 0.000 2.131 212 L HA -0.171 4.174 4.340 0.008 0.000 0.210 212 L C 2.666 179.443 176.870 -0.155 0.000 1.092 212 L CA 1.342 56.065 54.840 -0.196 0.000 0.759 212 L CB -1.156 40.906 42.059 0.006 0.000 0.903 212 L HN 0.148 nan 8.230 nan 0.000 0.435 213 A N -0.411 122.375 122.820 -0.057 0.000 2.119 213 A HA 0.298 4.622 4.320 0.008 0.000 0.217 213 A C 1.297 178.841 177.584 -0.067 0.000 1.153 213 A CA 0.895 52.905 52.037 -0.045 0.000 0.692 213 A CB -0.554 18.444 19.000 -0.004 0.000 0.799 213 A HN 0.493 nan 8.150 nan 0.000 0.458 214 G N -1.022 107.718 108.800 -0.099 0.000 2.757 214 G HA2 0.023 3.987 3.960 0.008 0.000 0.638 214 G HA3 0.023 3.987 3.960 0.008 0.000 0.638 214 G C -2.168 172.711 174.900 -0.036 0.000 1.344 214 G CA -0.527 44.514 45.100 -0.099 0.000 0.855 214 G HN 0.393 nan 8.290 nan 0.000 0.537 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 215 P CB 0.000 31.698 31.700 -0.003 0.000 0.726