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 3ndn_1_D DATA FIRST_RESID 6 DATA SEQUENCE SVRTPKALPD GVSQATVGVR GGMLRSGFEE TAEAMYLTSG YVYGSAAVAE DATA SEQUENCE KSFAGELDHY VYSRYGNPTV SVFEERLRLI EGAPAAFATA SGMAAVFTSL DATA SEQUENCE GALLGAGDRL VAARSLFGSC FVVCSEILPR WGVQTVFVDG DDLSQWERAL DATA SEQUENCE SVPTQAVFFE TPSNPMQSLV DIAAVTELAH AAGAKVVLDN VFATPLLQQG DATA SEQUENCE FPLGVDVVVY SGTXHIDGQG RVLGGAILGD REYIDGPVQK LMRHTGPAMS DATA SEQUENCE AFNAWVLLKG LETLAIRVQH SNASAQRIAE FLNGHPSVRW VRYPYLPSHP DATA SEQUENCE QYDLAKRQMS GGGTVVTFAL DCPEDVAKQR AFEVLDKMRL IDISNNLGDA DATA SEQUENCE KSLVTHPATT THRAMGPEGR AAIGLGDGVV RISVGLEDTD DLIADIDRAL DATA SEQUENCE S 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.575 174.600 -0.042 0.000 1.055 6 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 6 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 7 V N 3.542 123.417 119.914 -0.064 0.000 3.647 7 V HA 0.453 4.572 4.120 -0.002 0.000 0.279 7 V C 1.475 177.547 176.094 -0.038 0.000 1.314 7 V CA 0.365 62.633 62.300 -0.053 0.000 1.125 7 V CB -0.416 31.367 31.823 -0.067 0.000 0.907 7 V HN 0.745 nan 8.190 nan 0.000 0.434 8 R N 1.491 121.949 120.500 -0.070 0.000 2.334 8 R HA 0.168 4.507 4.340 -0.002 0.000 0.212 8 R C 0.712 176.992 176.300 -0.034 0.000 0.897 8 R CA 0.644 56.711 56.100 -0.056 0.000 1.056 8 R CB 0.194 30.409 30.300 -0.143 0.000 1.046 8 R HN 0.674 nan 8.270 nan 0.000 0.513 9 T N 1.765 116.299 114.554 -0.034 0.000 2.769 9 T HA 0.232 4.581 4.350 -0.002 0.000 0.293 9 T C -1.862 172.830 174.700 -0.014 0.000 0.931 9 T CA -1.458 60.626 62.100 -0.026 0.000 1.139 9 T CB 0.969 69.821 68.868 -0.027 0.000 0.881 9 T HN -0.021 nan 8.240 nan 0.000 0.532 10 P HA 0.246 nan 4.420 nan 0.000 0.276 10 P C -0.352 176.945 177.300 -0.005 0.000 1.252 10 P CA -0.861 62.236 63.100 -0.004 0.000 0.802 10 P CB 0.787 32.483 31.700 -0.007 0.000 1.035 11 K N 1.179 121.580 120.400 0.001 0.000 2.307 11 K HA 0.271 4.590 4.320 -0.002 0.000 0.285 11 K C -0.001 176.597 176.600 -0.004 0.000 1.073 11 K CA -0.325 55.963 56.287 0.001 0.000 0.996 11 K CB -0.491 32.014 32.500 0.007 0.000 0.994 11 K HN 0.518 nan 8.250 nan 0.000 0.452 12 A N 5.364 128.180 122.820 -0.007 0.000 2.477 12 A HA 0.195 4.514 4.320 -0.002 0.000 0.246 12 A C 0.027 177.606 177.584 -0.008 0.000 1.078 12 A CA -0.318 51.713 52.037 -0.010 0.000 0.770 12 A CB 0.209 19.202 19.000 -0.012 0.000 1.011 12 A HN 0.791 nan 8.150 nan 0.000 0.494 13 L N 2.608 123.825 121.223 -0.010 0.000 2.439 13 L HA 0.357 4.696 4.340 -0.002 0.000 0.259 13 L C -1.689 175.176 176.870 -0.008 0.000 1.129 13 L CA -1.891 52.945 54.840 -0.008 0.000 0.803 13 L CB 0.121 42.175 42.059 -0.010 0.000 1.161 13 L HN 0.505 nan 8.230 nan 0.000 0.462 14 P HA -0.009 nan 4.420 nan 0.000 0.266 14 P C -1.072 176.224 177.300 -0.007 0.000 1.193 14 P CA -0.187 62.910 63.100 -0.006 0.000 0.770 14 P CB 0.216 31.913 31.700 -0.005 0.000 0.836 15 D N 1.108 121.504 120.400 -0.007 0.000 2.488 15 D HA 0.200 4.839 4.640 -0.002 0.000 0.238 15 D C 1.541 177.837 176.300 -0.007 0.000 1.138 15 D CA 1.671 55.667 54.000 -0.008 0.000 0.873 15 D CB 0.186 40.981 40.800 -0.007 0.000 1.183 15 D HN 0.692 nan 8.370 nan 0.000 0.458 16 G N 0.936 109.731 108.800 -0.008 0.000 2.159 16 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.256 16 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.256 16 G C 0.501 175.398 174.900 -0.006 0.000 0.977 16 G CA 0.369 45.465 45.100 -0.006 0.000 0.652 16 G HN 0.697 nan 8.290 nan 0.000 0.531 17 V N 0.130 120.040 119.914 -0.007 0.000 2.740 17 V HA 0.680 4.799 4.120 -0.002 0.000 0.303 17 V C 1.111 177.201 176.094 -0.007 0.000 1.054 17 V CA -0.014 62.282 62.300 -0.007 0.000 1.106 17 V CB 1.108 32.926 31.823 -0.007 0.000 0.957 17 V HN 1.534 nan 8.190 nan 0.000 0.486 18 S N 2.668 118.364 115.700 -0.006 0.000 2.626 18 S HA 0.133 4.601 4.470 -0.002 0.000 0.257 18 S C 0.982 175.577 174.600 -0.008 0.000 1.288 18 S CA 0.568 58.765 58.200 -0.006 0.000 0.980 18 S CB 0.899 64.097 63.200 -0.003 0.000 0.975 18 S HN 0.921 nan 8.310 nan 0.000 0.577 19 Q N 0.098 119.893 119.800 -0.008 0.000 2.167 19 Q HA -0.049 4.290 4.340 -0.002 0.000 0.202 19 Q C 2.281 178.272 176.000 -0.015 0.000 0.970 19 Q CA 1.286 57.082 55.803 -0.012 0.000 0.855 19 Q CB -0.696 28.037 28.738 -0.010 0.000 0.911 19 Q HN 0.907 nan 8.270 nan 0.000 0.438 20 A N -0.145 122.669 122.820 -0.011 0.000 1.902 20 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 20 A C 2.175 179.751 177.584 -0.013 0.000 1.181 20 A CA 1.930 53.960 52.037 -0.012 0.000 0.623 20 A CB -0.888 18.108 19.000 -0.007 0.000 0.818 20 A HN 0.432 nan 8.150 nan 0.000 0.443 21 T N -0.286 114.261 114.554 -0.011 0.000 2.777 21 T HA -0.103 4.246 4.350 -0.002 0.000 0.266 21 T C 1.887 176.578 174.700 -0.015 0.000 1.040 21 T CA 1.489 63.583 62.100 -0.011 0.000 1.141 21 T CB -0.465 68.398 68.868 -0.008 0.000 0.868 21 T HN 0.159 nan 8.240 nan 0.000 0.444 22 V N 1.627 121.530 119.914 -0.017 0.000 2.332 22 V HA -0.156 3.963 4.120 -0.002 0.000 0.248 22 V C 2.888 178.966 176.094 -0.027 0.000 1.055 22 V CA 2.049 64.335 62.300 -0.023 0.000 1.038 22 V CB -1.411 30.396 31.823 -0.026 0.000 0.651 22 V HN 0.607 nan 8.190 nan 0.000 0.450 23 G N -0.502 108.281 108.800 -0.029 0.000 2.432 23 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.219 23 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.219 23 G C 1.598 176.480 174.900 -0.029 0.000 1.135 23 G CA 1.235 46.315 45.100 -0.033 0.000 0.767 23 G HN 0.423 nan 8.290 nan 0.000 0.550 24 V N -0.137 119.763 119.914 -0.023 0.000 2.488 24 V HA 0.046 4.165 4.120 -0.002 0.000 0.246 24 V C 2.486 178.571 176.094 -0.016 0.000 1.046 24 V CA 1.640 63.927 62.300 -0.021 0.000 1.053 24 V CB -0.203 31.610 31.823 -0.016 0.000 0.679 24 V HN 0.316 nan 8.190 nan 0.000 0.458 25 R N -0.527 119.965 120.500 -0.013 0.000 2.487 25 R HA 0.266 4.605 4.340 -0.002 0.000 0.272 25 R C 1.081 177.377 176.300 -0.007 0.000 0.928 25 R CA 0.246 56.342 56.100 -0.006 0.000 1.077 25 R CB 0.699 30.997 30.300 -0.004 0.000 1.265 25 R HN 0.454 nan 8.270 nan 0.000 0.537 26 G N -0.026 108.765 108.800 -0.016 0.000 2.398 26 G HA2 0.346 4.305 3.960 -0.002 0.000 0.246 26 G HA3 0.346 4.305 3.960 -0.002 0.000 0.246 26 G C 0.907 175.797 174.900 -0.017 0.000 1.289 26 G CA 0.559 45.647 45.100 -0.021 0.000 0.869 26 G HN 0.288 nan 8.290 nan 0.000 0.543 27 G N 1.126 109.917 108.800 -0.015 0.000 2.148 27 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.254 27 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.254 27 G C 0.637 175.544 174.900 0.012 0.000 0.981 27 G CA 0.582 45.676 45.100 -0.010 0.000 0.670 27 G HN 0.726 nan 8.290 nan 0.000 0.528 28 M N -0.460 119.151 119.600 0.018 0.000 2.245 28 M HA 0.478 4.957 4.480 -0.002 0.000 0.330 28 M C 0.617 176.940 176.300 0.038 0.000 1.098 28 M CA 0.627 55.949 55.300 0.037 0.000 1.172 28 M CB 0.674 33.297 32.600 0.037 0.000 1.467 28 M HN 0.073 nan 8.290 nan 0.000 0.454 29 L N 2.777 124.034 121.223 0.056 0.000 2.480 29 L HA 0.370 4.709 4.340 -0.002 0.000 0.253 29 L C -0.416 176.499 176.870 0.075 0.000 1.324 29 L CA -0.243 54.627 54.840 0.050 0.000 0.916 29 L CB 0.760 42.843 42.059 0.041 0.000 1.160 29 L HN 0.648 nan 8.230 nan 0.000 0.503 30 R N 0.587 121.129 120.500 0.069 0.000 2.590 30 R HA 0.249 4.588 4.340 -0.002 0.000 0.274 30 R C 0.769 177.119 176.300 0.083 0.000 1.061 30 R CA 0.002 56.155 56.100 0.089 0.000 1.081 30 R CB 1.108 31.449 30.300 0.069 0.000 0.984 30 R HN 0.569 nan 8.270 nan 0.000 0.448 31 S N 0.879 116.656 115.700 0.127 0.000 2.641 31 S HA 0.123 4.592 4.470 -0.002 0.000 0.261 31 S C 1.466 176.063 174.600 -0.006 0.000 1.257 31 S CA -0.358 57.896 58.200 0.089 0.000 0.983 31 S CB 1.263 64.589 63.200 0.210 0.000 0.990 31 S HN 0.712 nan 8.310 nan 0.000 0.572 32 G N -0.433 108.278 108.800 -0.149 0.000 2.535 32 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.218 32 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.218 32 G C 0.641 175.387 174.900 -0.257 0.000 1.122 32 G CA 0.321 45.280 45.100 -0.235 0.000 0.769 32 G HN 0.628 nan 8.290 nan 0.000 0.549 33 F N 0.018 119.986 119.950 0.031 0.000 2.558 33 F HA 0.204 4.730 4.527 -0.002 0.000 0.298 33 F C 1.447 177.258 175.800 0.018 0.000 1.119 33 F CA 0.381 58.393 58.000 0.020 0.000 1.451 33 F CB -0.000 39.007 39.000 0.013 0.000 1.091 33 F HN 0.206 nan 8.300 nan 0.000 0.563 34 E N 0.826 121.121 120.200 0.158 0.000 2.513 34 E HA -0.189 4.160 4.350 -0.002 0.000 0.257 34 E C -0.133 176.528 176.600 0.102 0.000 1.098 34 E CA 0.396 56.857 56.400 0.102 0.000 0.752 34 E CB -1.297 28.444 29.700 0.069 0.000 1.324 34 E HN 0.571 nan 8.360 nan 0.000 0.403 35 E N -0.089 120.185 120.200 0.123 0.000 2.502 35 E HA -0.024 4.325 4.350 -0.002 0.000 0.261 35 E C 0.577 177.217 176.600 0.067 0.000 0.974 35 E CA 0.801 57.251 56.400 0.084 0.000 0.936 35 E CB 0.740 30.487 29.700 0.078 0.000 0.926 35 E HN 0.004 nan 8.360 nan 0.000 0.459 36 T N 2.271 116.856 114.554 0.051 0.000 2.701 36 T HA -0.002 4.346 4.350 -0.002 0.000 0.263 36 T C 0.884 175.615 174.700 0.052 0.000 1.040 36 T CA 1.492 63.618 62.100 0.045 0.000 1.147 36 T CB -0.087 68.801 68.868 0.034 0.000 0.865 36 T HN 0.725 nan 8.240 nan 0.000 0.426 37 A N 1.481 124.337 122.820 0.059 0.000 2.304 37 A HA 0.453 4.772 4.320 -0.002 0.000 0.271 37 A C -0.196 177.451 177.584 0.105 0.000 1.091 37 A CA -0.607 51.479 52.037 0.081 0.000 0.812 37 A CB 0.237 19.297 19.000 0.100 0.000 1.056 37 A HN 0.354 nan 8.150 nan 0.000 0.489 38 E N 0.834 121.117 120.200 0.139 0.000 2.324 38 E HA 0.429 4.778 4.350 -0.002 0.000 0.271 38 E C 0.401 177.110 176.600 0.182 0.000 1.028 38 E CA 0.493 56.991 56.400 0.164 0.000 0.890 38 E CB 0.825 30.624 29.700 0.166 0.000 1.004 38 E HN 0.758 nan 8.360 nan 0.000 0.431 39 A N 3.824 126.706 122.820 0.104 0.000 2.386 39 A HA 0.286 4.605 4.320 -0.002 0.000 0.248 39 A C -0.116 177.396 177.584 -0.120 0.000 1.082 39 A CA -0.290 51.701 52.037 -0.077 0.000 0.789 39 A CB 0.359 19.247 19.000 -0.186 0.000 1.025 39 A HN 0.719 nan 8.150 nan 0.000 0.490 40 M N 2.452 121.844 119.600 -0.347 0.000 2.066 40 M HA 0.377 4.856 4.480 -0.002 0.000 0.340 40 M C -1.826 174.254 176.300 -0.366 0.000 1.053 40 M CA -0.284 54.839 55.300 -0.295 0.000 0.983 40 M CB 0.373 32.707 32.600 -0.444 0.000 1.520 40 M HN 0.682 nan 8.290 nan 0.000 0.428 41 Y N 5.947 126.203 120.300 -0.074 0.000 2.691 41 Y HA 0.278 4.827 4.550 -0.002 0.000 0.338 41 Y C -0.218 175.624 175.900 -0.096 0.000 1.148 41 Y CA -0.308 57.742 58.100 -0.084 0.000 1.430 41 Y CB 0.048 38.458 38.460 -0.083 0.000 1.303 41 Y HN 0.538 nan 8.280 nan 0.000 0.499 42 L N 3.497 124.700 121.223 -0.034 0.000 2.387 42 L HA 0.255 4.593 4.340 -0.002 0.000 0.267 42 L C 0.363 177.186 176.870 -0.078 0.000 1.197 42 L CA 0.096 54.907 54.840 -0.050 0.000 1.070 42 L CB -0.068 41.950 42.059 -0.068 0.000 1.349 42 L HN 0.487 nan 8.230 nan 0.000 0.422 43 T N -1.036 113.452 114.554 -0.109 0.000 2.933 43 T HA 0.268 4.617 4.350 -0.002 0.000 0.305 43 T C 0.821 175.356 174.700 -0.275 0.000 1.092 43 T CA -0.200 61.774 62.100 -0.210 0.000 1.008 43 T CB 1.705 70.388 68.868 -0.308 0.000 1.102 43 T HN 0.486 nan 8.240 nan 0.000 0.469 44 S N 2.505 118.043 115.700 -0.269 0.000 2.421 44 S HA 0.370 4.839 4.470 -0.002 0.000 0.224 44 S C 1.106 175.474 174.600 -0.386 0.000 1.035 44 S CA 0.338 58.334 58.200 -0.340 0.000 0.953 44 S CB -0.126 62.932 63.200 -0.238 0.000 0.810 44 S HN 0.915 nan 8.310 nan 0.000 0.497 45 G N -0.602 108.014 108.800 -0.308 0.000 2.735 45 G HA2 0.690 4.649 3.960 -0.002 0.000 0.301 45 G HA3 0.690 4.649 3.960 -0.002 0.000 0.301 45 G C -1.627 172.880 174.900 -0.655 0.000 1.279 45 G CA -1.004 43.983 45.100 -0.189 0.000 1.019 45 G HN 0.294 nan 8.290 nan 0.000 0.497 46 Y N -1.738 118.569 120.300 0.011 0.000 2.581 46 Y HA 0.566 5.114 4.550 -0.002 0.000 0.345 46 Y C 0.297 176.027 175.900 -0.284 0.000 1.036 46 Y CA -1.010 57.037 58.100 -0.088 0.000 1.042 46 Y CB 2.367 40.819 38.460 -0.013 0.000 1.289 46 Y HN 0.514 nan 8.280 nan 0.000 0.471 47 V N -1.314 118.499 119.914 -0.169 0.000 2.994 47 V HA 0.715 4.834 4.120 -0.002 0.000 0.318 47 V C -1.687 174.128 176.094 -0.464 0.000 1.085 47 V CA -1.118 61.004 62.300 -0.298 0.000 0.998 47 V CB 1.744 33.531 31.823 -0.060 0.000 1.063 47 V HN 0.646 nan 8.190 nan 0.000 0.447 48 Y N 0.880 121.253 120.300 0.120 0.000 2.499 48 Y HA 0.734 5.283 4.550 -0.002 0.000 0.347 48 Y C 1.304 177.237 175.900 0.055 0.000 0.987 48 Y CA -0.238 57.885 58.100 0.038 0.000 1.044 48 Y CB 2.255 40.679 38.460 -0.059 0.000 1.245 48 Y HN 0.752 nan 8.280 nan 0.000 0.461 49 G N 0.545 109.467 108.800 0.203 0.000 2.443 49 G HA2 0.148 4.107 3.960 -0.002 0.000 0.219 49 G HA3 0.148 4.107 3.960 -0.002 0.000 0.219 49 G C 0.110 175.073 174.900 0.104 0.000 1.131 49 G CA 0.927 46.106 45.100 0.131 0.000 0.775 49 G HN 0.605 nan 8.290 nan 0.000 0.547 50 S N -2.837 112.926 115.700 0.107 0.000 2.625 50 S HA 0.646 5.115 4.470 -0.002 0.000 0.271 50 S C 0.756 175.382 174.600 0.042 0.000 1.161 50 S CA 0.168 58.406 58.200 0.063 0.000 0.820 50 S CB 1.327 64.550 63.200 0.038 0.000 1.137 50 S HN 0.556 nan 8.310 nan 0.000 0.470 51 A N 0.649 123.477 122.820 0.013 0.000 2.015 51 A HA 0.351 4.670 4.320 -0.002 0.000 0.219 51 A C 2.168 179.715 177.584 -0.061 0.000 1.163 51 A CA 1.694 53.715 52.037 -0.027 0.000 0.646 51 A CB -1.408 17.578 19.000 -0.024 0.000 0.806 51 A HN 1.470 nan 8.150 nan 0.000 0.448 52 A N -0.620 122.177 122.820 -0.038 0.000 1.929 52 A HA 0.078 4.396 4.320 -0.002 0.000 0.216 52 A C 2.153 179.699 177.584 -0.063 0.000 1.176 52 A CA 1.526 53.537 52.037 -0.044 0.000 0.628 52 A CB -0.695 18.293 19.000 -0.021 0.000 0.816 52 A HN 0.329 nan 8.150 nan 0.000 0.444 53 V N -0.096 119.785 119.914 -0.056 0.000 2.427 53 V HA -0.219 3.899 4.120 -0.002 0.000 0.248 53 V C 3.032 178.967 176.094 -0.265 0.000 1.051 53 V CA 1.766 64.017 62.300 -0.082 0.000 1.048 53 V CB -1.101 30.725 31.823 0.005 0.000 0.666 53 V HN 0.600 nan 8.190 nan 0.000 0.456 54 A N -0.249 122.329 122.820 -0.403 0.000 1.877 54 A HA -0.288 4.031 4.320 -0.002 0.000 0.216 54 A C 2.296 179.661 177.584 -0.364 0.000 1.186 54 A CA 2.064 53.607 52.037 -0.823 0.000 0.620 54 A CB -0.527 18.108 19.000 -0.609 0.000 0.822 54 A HN 0.631 nan 8.150 nan 0.000 0.443 55 E N 0.022 120.095 120.200 -0.211 0.000 2.058 55 E HA -0.231 4.118 4.350 -0.002 0.000 0.194 55 E C 1.889 178.466 176.600 -0.038 0.000 0.997 55 E CA 1.546 57.881 56.400 -0.109 0.000 0.801 55 E CB -0.126 29.519 29.700 -0.092 0.000 0.746 55 E HN 0.630 nan 8.360 nan 0.000 0.450 56 K N -0.044 120.320 120.400 -0.059 0.000 2.217 56 K HA -0.005 4.314 4.320 -0.002 0.000 0.202 56 K C 2.306 178.897 176.600 -0.014 0.000 1.051 56 K CA 1.019 57.290 56.287 -0.026 0.000 0.952 56 K CB 0.110 32.594 32.500 -0.026 0.000 0.736 56 K HN -0.001 nan 8.250 nan 0.000 0.453 57 S N 0.770 116.441 115.700 -0.050 0.000 2.371 57 S HA -0.038 4.431 4.470 -0.002 0.000 0.224 57 S C 1.605 176.201 174.600 -0.006 0.000 1.029 57 S CA 0.938 59.119 58.200 -0.032 0.000 0.978 57 S CB -0.214 62.922 63.200 -0.106 0.000 0.833 57 S HN 0.172 nan 8.310 nan 0.000 0.466 58 F N 1.772 121.664 119.950 -0.098 0.000 2.293 58 F HA 0.059 4.584 4.527 -0.002 0.000 0.300 58 F C 2.262 178.050 175.800 -0.021 0.000 1.086 58 F CA 0.761 58.742 58.000 -0.032 0.000 1.375 58 F CB -0.276 38.691 39.000 -0.056 0.000 1.045 58 F HN 0.185 nan 8.300 nan 0.000 0.516 59 A N -0.611 122.284 122.820 0.125 0.000 2.278 59 A HA 0.404 4.723 4.320 -0.002 0.000 0.212 59 A C 1.973 179.571 177.584 0.023 0.000 1.213 59 A CA 0.708 52.783 52.037 0.062 0.000 0.840 59 A CB -1.225 17.797 19.000 0.037 0.000 0.866 59 A HN 0.555 nan 8.150 nan 0.000 0.489 60 G N -0.398 108.407 108.800 0.008 0.000 2.166 60 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.260 60 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.260 60 G C 0.578 175.470 174.900 -0.013 0.000 0.986 60 G CA 0.886 45.979 45.100 -0.013 0.000 0.683 60 G HN 0.611 nan 8.290 nan 0.000 0.527 61 E N -0.826 119.371 120.200 -0.005 0.000 2.285 61 E HA 0.269 4.618 4.350 -0.002 0.000 0.194 61 E C 1.155 177.752 176.600 -0.006 0.000 0.997 61 E CA 0.387 56.784 56.400 -0.006 0.000 0.845 61 E CB 0.159 29.857 29.700 -0.004 0.000 0.782 61 E HN 0.611 nan 8.360 nan 0.000 0.491 62 L N 0.933 122.156 121.223 -0.001 0.000 2.333 62 L HA 0.211 4.550 4.340 -0.002 0.000 0.269 62 L C 0.239 177.104 176.870 -0.008 0.000 1.010 62 L CA -0.769 54.078 54.840 0.012 0.000 0.818 62 L CB 1.532 43.621 42.059 0.051 0.000 1.306 62 L HN -0.036 nan 8.230 nan 0.000 0.430 63 D N -1.238 119.140 120.400 -0.038 0.000 2.325 63 D HA -0.080 4.559 4.640 -0.002 0.000 0.225 63 D C 0.656 176.837 176.300 -0.199 0.000 1.096 63 D CA -0.193 53.730 54.000 -0.129 0.000 0.844 63 D CB -0.160 40.544 40.800 -0.159 0.000 0.925 63 D HN 0.347 nan 8.370 nan 0.000 0.513 64 H N 0.808 119.787 119.070 -0.151 0.000 3.115 64 H HA -0.116 4.439 4.556 -0.002 0.000 0.324 64 H C -0.370 174.823 175.328 -0.226 0.000 1.007 64 H CA 0.431 56.417 56.048 -0.103 0.000 1.385 64 H CB 0.197 30.006 29.762 0.078 0.000 1.351 64 H HN 0.042 nan 8.280 nan 0.000 0.592 65 Y N 3.176 123.288 120.300 -0.313 0.000 2.550 65 Y HA -0.067 4.482 4.550 -0.002 0.000 0.343 65 Y C 1.439 177.157 175.900 -0.304 0.000 1.245 65 Y CA 0.114 57.873 58.100 -0.568 0.000 1.462 65 Y CB 0.654 38.303 38.460 -1.352 0.000 1.340 65 Y HN 0.359 nan 8.280 nan 0.000 0.604 66 V N 0.853 120.727 119.914 -0.067 0.000 3.159 66 V HA 0.150 4.269 4.120 -0.002 0.000 0.234 66 V C -1.179 175.135 176.094 0.366 0.000 1.313 66 V CA -0.167 62.244 62.300 0.185 0.000 1.271 66 V CB 0.484 32.292 31.823 -0.026 0.000 1.053 66 V HN 0.691 nan 8.190 nan 0.000 0.476 67 Y N -1.274 118.986 120.300 -0.067 0.000 2.357 67 Y HA 0.272 4.821 4.550 -0.002 0.000 0.319 67 Y C 0.827 176.587 175.900 -0.233 0.000 1.225 67 Y CA -0.293 57.733 58.100 -0.124 0.000 1.095 67 Y CB 2.082 40.353 38.460 -0.315 0.000 1.302 67 Y HN -0.143 nan 8.280 nan 0.000 0.429 68 S N 3.555 119.002 115.700 -0.420 0.000 2.507 68 S HA -0.090 4.379 4.470 -0.002 0.000 0.235 68 S C 1.847 176.299 174.600 -0.247 0.000 0.988 68 S CA 0.884 58.927 58.200 -0.262 0.000 0.944 68 S CB -0.129 62.929 63.200 -0.237 0.000 0.762 68 S HN 0.686 nan 8.310 nan 0.000 0.526 69 R N 0.427 120.725 120.500 -0.337 0.000 2.120 69 R HA -0.131 4.208 4.340 -0.002 0.000 0.234 69 R C 1.371 177.792 176.300 0.202 0.000 1.123 69 R CA 1.488 57.599 56.100 0.020 0.000 0.975 69 R CB -0.033 30.429 30.300 0.270 0.000 0.866 69 R HN 0.730 nan 8.270 nan 0.000 0.446 70 Y N -3.811 116.606 120.300 0.194 0.000 2.527 70 Y HA 0.551 5.100 4.550 -0.002 0.000 0.247 70 Y C 0.058 176.054 175.900 0.159 0.000 1.138 70 Y CA -0.348 57.897 58.100 0.241 0.000 1.228 70 Y CB 0.747 39.333 38.460 0.209 0.000 1.252 70 Y HN -0.056 nan 8.280 nan 0.000 0.531 71 G N 1.248 110.093 108.800 0.076 0.000 2.717 71 G HA2 0.346 4.305 3.960 -0.002 0.000 0.300 71 G HA3 0.346 4.305 3.960 -0.002 0.000 0.300 71 G C -2.497 172.498 174.900 0.158 0.000 1.424 71 G CA -0.900 44.283 45.100 0.138 0.000 1.033 71 G HN 0.194 nan 8.290 nan 0.000 0.577 72 N N 2.443 121.195 118.700 0.088 0.000 2.308 72 N HA 0.437 5.176 4.740 -0.002 0.000 0.283 72 N C -2.390 172.907 175.510 -0.356 0.000 1.105 72 N CA -1.553 51.383 53.050 -0.189 0.000 0.840 72 N CB 3.355 41.822 38.487 -0.033 0.000 1.633 72 N HN 0.043 nan 8.380 nan 0.000 0.476 73 P HA -0.032 nan 4.420 nan 0.000 0.216 73 P C 1.007 178.257 177.300 -0.083 0.000 1.150 73 P CA 1.657 64.469 63.100 -0.479 0.000 0.837 73 P CB 0.286 31.539 31.700 -0.746 0.000 0.786 74 T N -0.860 113.713 114.554 0.033 0.000 2.777 74 T HA -0.077 4.271 4.350 -0.002 0.000 0.266 74 T C 1.861 176.636 174.700 0.124 0.000 1.040 74 T CA 1.102 63.287 62.100 0.141 0.000 1.141 74 T CB -1.041 67.938 68.868 0.186 0.000 0.868 74 T HN -0.120 nan 8.240 nan 0.000 0.444 75 V N 1.782 121.751 119.914 0.092 0.000 2.332 75 V HA -0.189 3.930 4.120 -0.002 0.000 0.248 75 V C 2.703 178.880 176.094 0.138 0.000 1.055 75 V CA 1.794 64.171 62.300 0.127 0.000 1.038 75 V CB -0.870 31.006 31.823 0.088 0.000 0.651 75 V HN 0.443 nan 8.190 nan 0.000 0.450 76 S N -0.177 115.572 115.700 0.081 0.000 2.383 76 S HA -0.171 4.298 4.470 -0.002 0.000 0.229 76 S C 1.989 176.623 174.600 0.056 0.000 1.030 76 S CA 1.525 59.760 58.200 0.059 0.000 1.002 76 S CB -0.232 63.024 63.200 0.093 0.000 0.829 76 S HN 0.424 nan 8.310 nan 0.000 0.467 77 V N 1.201 121.167 119.914 0.087 0.000 2.358 77 V HA -0.143 3.976 4.120 -0.002 0.000 0.246 77 V C 1.870 178.019 176.094 0.090 0.000 1.047 77 V CA 1.765 64.113 62.300 0.080 0.000 1.035 77 V CB -0.758 31.126 31.823 0.102 0.000 0.658 77 V HN 0.530 nan 8.190 nan 0.000 0.452 78 F N 1.459 121.413 119.950 0.005 0.000 2.102 78 F HA -0.181 4.345 4.527 -0.002 0.000 0.298 78 F C 2.344 178.142 175.800 -0.004 0.000 1.105 78 F CA 2.127 60.124 58.000 -0.005 0.000 1.239 78 F CB -0.379 38.623 39.000 0.003 0.000 0.991 78 F HN 0.208 nan 8.300 nan 0.000 0.474 79 E N -0.273 119.842 120.200 -0.142 0.000 2.058 79 E HA -0.296 4.053 4.350 -0.002 0.000 0.194 79 E C 2.085 178.553 176.600 -0.220 0.000 0.997 79 E CA 1.651 57.913 56.400 -0.230 0.000 0.801 79 E CB -0.280 29.373 29.700 -0.078 0.000 0.746 79 E HN 0.447 nan 8.360 nan 0.000 0.450 80 E N 0.937 121.058 120.200 -0.131 0.000 2.107 80 E HA -0.145 4.204 4.350 -0.002 0.000 0.191 80 E C 1.978 178.508 176.600 -0.117 0.000 0.982 80 E CA 0.978 57.318 56.400 -0.100 0.000 0.809 80 E CB 0.019 29.686 29.700 -0.056 0.000 0.756 80 E HN 0.041 nan 8.360 nan 0.000 0.459 81 R N -0.388 120.032 120.500 -0.134 0.000 2.092 81 R HA -0.098 4.241 4.340 -0.002 0.000 0.231 81 R C 2.201 178.396 176.300 -0.176 0.000 1.119 81 R CA 1.263 57.288 56.100 -0.125 0.000 0.970 81 R CB -0.306 29.941 30.300 -0.087 0.000 0.864 81 R HN 0.304 nan 8.270 nan 0.000 0.440 82 L N 1.130 122.170 121.223 -0.305 0.000 2.056 82 L HA -0.086 4.253 4.340 -0.002 0.000 0.207 82 L C 2.417 179.189 176.870 -0.164 0.000 1.078 82 L CA 1.679 56.336 54.840 -0.305 0.000 0.749 82 L CB -0.528 41.212 42.059 -0.532 0.000 0.901 82 L HN 0.095 nan 8.230 nan 0.000 0.433 83 R N -0.726 119.689 120.500 -0.143 0.000 2.105 83 R HA -0.154 4.185 4.340 -0.002 0.000 0.239 83 R C 2.224 178.482 176.300 -0.070 0.000 1.135 83 R CA 1.829 57.882 56.100 -0.080 0.000 0.967 83 R CB -0.294 29.956 30.300 -0.084 0.000 0.861 83 R HN 0.440 nan 8.270 nan 0.000 0.442 84 L N 0.106 121.283 121.223 -0.077 0.000 2.109 84 L HA -0.117 4.222 4.340 -0.002 0.000 0.207 84 L C 2.388 179.230 176.870 -0.046 0.000 1.086 84 L CA 0.886 55.691 54.840 -0.059 0.000 0.760 84 L CB -0.259 41.766 42.059 -0.056 0.000 0.910 84 L HN 0.215 nan 8.230 nan 0.000 0.437 85 I N -0.041 120.495 120.570 -0.056 0.000 2.179 85 I HA -0.293 3.876 4.170 -0.002 0.000 0.242 85 I C 2.604 178.715 176.117 -0.010 0.000 1.088 85 I CA 1.352 62.625 61.300 -0.044 0.000 1.357 85 I CB -0.140 37.816 38.000 -0.073 0.000 1.051 85 I HN 0.249 nan 8.210 nan 0.000 0.409 86 E N 1.191 121.397 120.200 0.011 0.000 2.107 86 E HA -0.076 4.273 4.350 -0.002 0.000 0.191 86 E C 1.315 177.976 176.600 0.103 0.000 0.982 86 E CA 1.093 57.557 56.400 0.106 0.000 0.809 86 E CB -0.138 29.684 29.700 0.203 0.000 0.756 86 E HN 0.427 nan 8.360 nan 0.000 0.459 87 G N -0.478 108.328 108.800 0.011 0.000 2.248 87 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.252 87 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.252 87 G C 0.049 174.831 174.900 -0.197 0.000 1.085 87 G CA 0.247 45.320 45.100 -0.046 0.000 0.845 87 G HN 0.602 nan 8.290 nan 0.000 0.494 88 A N -0.458 122.201 122.820 -0.268 0.000 2.294 88 A HA 0.938 5.257 4.320 -0.002 0.000 0.330 88 A C -0.569 176.805 177.584 -0.351 0.000 1.133 88 A CA -1.060 50.624 52.037 -0.589 0.000 0.836 88 A CB 1.185 19.948 19.000 -0.394 0.000 1.190 88 A HN 0.058 nan 8.150 nan 0.000 0.492 89 P HA 0.197 nan 4.420 nan 0.000 0.220 89 P C 0.150 177.394 177.300 -0.094 0.000 1.152 89 P CA 1.648 64.642 63.100 -0.176 0.000 0.812 89 P CB 0.293 31.907 31.700 -0.143 0.000 0.792 90 A N -1.657 121.126 122.820 -0.061 0.000 2.610 90 A HA 0.785 5.104 4.320 -0.002 0.000 0.291 90 A C -1.758 175.858 177.584 0.053 0.000 1.086 90 A CA -0.184 51.854 52.037 0.003 0.000 0.677 90 A CB 1.153 20.176 19.000 0.039 0.000 1.278 90 A HN 0.059 nan 8.150 nan 0.000 0.414 91 A N -0.135 122.720 122.820 0.058 0.000 2.574 91 A HA 0.821 5.140 4.320 -0.002 0.000 0.297 91 A C -1.687 175.970 177.584 0.121 0.000 1.062 91 A CA -0.296 51.798 52.037 0.094 0.000 0.686 91 A CB 0.998 20.006 19.000 0.013 0.000 1.285 91 A HN 1.658 nan 8.150 nan 0.000 0.403 92 F N 1.285 121.282 119.950 0.078 0.000 2.585 92 F HA 0.611 5.138 4.527 -0.000 0.000 0.319 92 F C 0.416 176.304 175.800 0.146 0.000 1.165 92 F CA -0.237 57.819 58.000 0.092 0.000 0.949 92 F CB 1.765 40.798 39.000 0.054 0.000 1.218 92 F HN 0.933 nan 8.300 nan 0.000 0.453 93 A N 3.008 126.077 122.820 0.414 0.000 2.371 93 A HA 0.679 4.998 4.320 -0.002 0.000 0.257 93 A C -0.105 177.732 177.584 0.421 0.000 1.089 93 A CA 0.240 52.536 52.037 0.431 0.000 0.794 93 A CB 0.510 19.752 19.000 0.404 0.000 1.029 93 A HN 0.759 nan 8.150 nan 0.000 0.488 94 T N -2.464 112.276 114.554 0.309 0.000 2.901 94 T HA 0.622 4.971 4.350 -0.002 0.000 0.293 94 T C 0.807 175.606 174.700 0.165 0.000 1.084 94 T CA -0.014 62.224 62.100 0.230 0.000 1.008 94 T CB 1.423 70.413 68.868 0.203 0.000 1.170 94 T HN 1.329 nan 8.240 nan 0.000 0.509 95 A N 1.105 124.009 122.820 0.140 0.000 2.067 95 A HA 0.400 4.719 4.320 -0.002 0.000 0.219 95 A C 1.253 178.898 177.584 0.100 0.000 1.158 95 A CA 1.193 53.295 52.037 0.108 0.000 0.661 95 A CB -0.991 18.070 19.000 0.102 0.000 0.801 95 A HN 1.761 nan 8.150 nan 0.000 0.452 96 S N -4.918 110.854 115.700 0.120 0.000 2.611 96 S HA 0.512 4.981 4.470 -0.002 0.000 0.268 96 S C 0.908 175.593 174.600 0.142 0.000 1.156 96 S CA 0.058 58.329 58.200 0.118 0.000 0.817 96 S CB 0.774 64.042 63.200 0.113 0.000 1.122 96 S HN 0.723 nan 8.310 nan 0.000 0.466 97 G N 0.525 109.405 108.800 0.134 0.000 2.422 97 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.218 97 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.218 97 G C 1.087 176.081 174.900 0.157 0.000 1.146 97 G CA 0.895 46.080 45.100 0.142 0.000 0.769 97 G HN 0.522 nan 8.290 nan 0.000 0.547 98 M N 1.115 120.815 119.600 0.167 0.000 2.296 98 M HA 0.170 4.649 4.480 -0.002 0.000 0.265 98 M C 2.870 179.291 176.300 0.203 0.000 1.064 98 M CA 0.739 56.157 55.300 0.197 0.000 1.109 98 M CB -1.002 31.723 32.600 0.208 0.000 1.396 98 M HN 0.314 nan 8.290 nan 0.000 0.430 99 A N -0.077 122.854 122.820 0.185 0.000 1.969 99 A HA 0.077 4.396 4.320 -0.002 0.000 0.218 99 A C 2.411 180.113 177.584 0.197 0.000 1.169 99 A CA 1.734 53.892 52.037 0.203 0.000 0.635 99 A CB -0.716 18.384 19.000 0.166 0.000 0.810 99 A HN 0.440 nan 8.150 nan 0.000 0.445 100 A N -0.419 122.506 122.820 0.176 0.000 1.873 100 A HA 0.026 4.345 4.320 -0.002 0.000 0.215 100 A C 2.223 179.888 177.584 0.136 0.000 1.186 100 A CA 1.709 53.842 52.037 0.159 0.000 0.616 100 A CB -0.949 18.160 19.000 0.182 0.000 0.823 100 A HN 0.346 nan 8.150 nan 0.000 0.442 101 V N -1.073 118.930 119.914 0.148 0.000 2.233 101 V HA -0.266 3.853 4.120 -0.002 0.000 0.247 101 V C 2.314 178.430 176.094 0.037 0.000 1.050 101 V CA 2.344 64.696 62.300 0.087 0.000 1.010 101 V CB -0.997 30.891 31.823 0.109 0.000 0.637 101 V HN 0.645 nan 8.190 nan 0.000 0.444 102 F N 1.240 121.194 119.950 0.006 0.000 2.134 102 F HA -0.189 4.336 4.527 -0.003 0.000 0.299 102 F C 2.407 178.216 175.800 0.015 0.000 1.097 102 F CA 2.294 60.301 58.000 0.011 0.000 1.264 102 F CB -0.626 38.408 39.000 0.056 0.000 1.001 102 F HN 0.114 nan 8.300 nan 0.000 0.479 103 T N -0.225 114.280 114.554 -0.082 0.000 2.857 103 T HA -0.150 4.199 4.350 -0.002 0.000 0.266 103 T C 2.280 176.868 174.700 -0.186 0.000 1.048 103 T CA 1.512 63.497 62.100 -0.191 0.000 1.139 103 T CB -0.570 68.280 68.868 -0.031 0.000 0.874 103 T HN 0.483 nan 8.240 nan 0.000 0.455 104 S N 1.903 117.565 115.700 -0.064 0.000 2.368 104 S HA -0.013 4.456 4.470 -0.002 0.000 0.225 104 S C 2.089 176.705 174.600 0.026 0.000 1.030 104 S CA 0.863 59.098 58.200 0.058 0.000 0.999 104 S CB -0.814 62.474 63.200 0.146 0.000 0.844 104 S HN 0.416 nan 8.310 nan 0.000 0.459 105 L N 1.412 122.569 121.223 -0.109 0.000 2.072 105 L HA 0.098 4.437 4.340 -0.002 0.000 0.205 105 L C 3.083 179.842 176.870 -0.186 0.000 1.079 105 L CA 1.103 55.859 54.840 -0.139 0.000 0.752 105 L CB -1.244 40.690 42.059 -0.208 0.000 0.906 105 L HN 0.529 nan 8.230 nan 0.000 0.436 106 G N -0.280 108.290 108.800 -0.383 0.000 2.450 106 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.220 106 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.220 106 G C 1.665 176.434 174.900 -0.218 0.000 1.130 106 G CA 0.809 45.663 45.100 -0.409 0.000 0.760 106 G HN 0.472 nan 8.290 nan 0.000 0.557 107 A N -0.176 122.551 122.820 -0.155 0.000 2.119 107 A HA 0.339 4.658 4.320 -0.002 0.000 0.217 107 A C 2.215 179.822 177.584 0.039 0.000 1.153 107 A CA 0.659 52.655 52.037 -0.069 0.000 0.692 107 A CB -0.123 18.814 19.000 -0.106 0.000 0.799 107 A HN 0.376 nan 8.150 nan 0.000 0.458 108 L N -1.381 119.869 121.223 0.046 0.000 2.463 108 L HA 0.296 4.635 4.340 -0.002 0.000 0.219 108 L C -0.281 176.592 176.870 0.005 0.000 1.088 108 L CA 0.199 55.069 54.840 0.050 0.000 0.849 108 L CB 0.192 42.276 42.059 0.041 0.000 1.012 108 L HN 0.192 nan 8.230 nan 0.000 0.468 109 L N -0.047 121.161 121.223 -0.025 0.000 2.372 109 L HA 0.554 4.893 4.340 -0.002 0.000 0.273 109 L C 0.157 177.014 176.870 -0.021 0.000 0.989 109 L CA -0.458 54.369 54.840 -0.021 0.000 0.841 109 L CB 1.604 43.648 42.059 -0.024 0.000 1.225 109 L HN -0.113 nan 8.230 nan 0.000 0.414 110 G N 1.445 110.240 108.800 -0.008 0.000 2.552 110 G HA2 0.687 4.646 3.960 -0.002 0.000 0.318 110 G HA3 0.687 4.646 3.960 -0.002 0.000 0.318 110 G C -0.394 174.519 174.900 0.022 0.000 1.240 110 G CA -0.621 44.477 45.100 -0.004 0.000 1.002 110 G HN 0.680 nan 8.290 nan 0.000 0.493 111 A N -1.311 121.528 122.820 0.031 0.000 2.548 111 A HA 0.497 4.816 4.320 -0.002 0.000 0.247 111 A C 1.534 179.136 177.584 0.029 0.000 1.067 111 A CA 1.365 53.430 52.037 0.047 0.000 0.757 111 A CB -0.550 18.480 19.000 0.050 0.000 0.996 111 A HN 2.561 nan 8.150 nan 0.000 0.504 112 G N 2.185 111.002 108.800 0.029 0.000 2.194 112 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.236 112 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.236 112 G C -0.074 174.835 174.900 0.014 0.000 0.987 112 G CA 0.290 45.401 45.100 0.019 0.000 0.635 112 G HN 0.787 nan 8.290 nan 0.000 0.520 113 D N -0.145 120.264 120.400 0.014 0.000 2.340 113 D HA 0.592 5.231 4.640 -0.002 0.000 0.251 113 D C 0.520 176.823 176.300 0.004 0.000 1.080 113 D CA -0.246 53.760 54.000 0.009 0.000 0.971 113 D CB 1.112 41.916 40.800 0.007 0.000 1.137 113 D HN 0.346 nan 8.370 nan 0.000 0.475 114 R N 0.960 121.461 120.500 0.002 0.000 2.494 114 R HA 0.512 4.851 4.340 -0.002 0.000 0.305 114 R C -1.504 174.793 176.300 -0.005 0.000 0.959 114 R CA -0.797 55.300 56.100 -0.005 0.000 0.864 114 R CB 0.889 31.189 30.300 0.001 0.000 1.159 114 R HN 0.266 nan 8.270 nan 0.000 0.446 115 L N 4.786 125.992 121.223 -0.029 0.000 2.362 115 L HA 0.515 4.854 4.340 -0.002 0.000 0.275 115 L C -1.600 175.240 176.870 -0.050 0.000 0.998 115 L CA -0.555 54.270 54.840 -0.025 0.000 0.820 115 L CB 2.178 44.206 42.059 -0.053 0.000 1.270 115 L HN 0.375 nan 8.230 nan 0.000 0.415 116 V N 4.847 124.780 119.914 0.031 0.000 2.384 116 V HA 0.928 5.047 4.120 -0.002 0.000 0.287 116 V C 0.080 176.264 176.094 0.150 0.000 1.020 116 V CA -0.077 62.246 62.300 0.038 0.000 0.850 116 V CB 1.008 32.910 31.823 0.131 0.000 0.987 116 V HN 1.024 nan 8.190 nan 0.000 0.436 117 A N 3.809 126.639 122.820 0.015 0.000 2.454 117 A HA 0.953 5.272 4.320 -0.002 0.000 0.302 117 A C -0.009 177.712 177.584 0.229 0.000 1.079 117 A CA -0.324 51.852 52.037 0.232 0.000 0.731 117 A CB 1.604 20.728 19.000 0.207 0.000 1.299 117 A HN 1.317 nan 8.150 nan 0.000 0.413 118 A N 0.552 123.604 122.820 0.387 0.000 2.425 118 A HA 0.429 4.748 4.320 -0.002 0.000 0.242 118 A C 1.209 179.058 177.584 0.443 0.000 1.077 118 A CA 0.313 52.519 52.037 0.282 0.000 0.781 118 A CB 0.051 19.273 19.000 0.369 0.000 1.020 118 A HN 1.009 nan 8.150 nan 0.000 0.494 119 R N 0.665 121.335 120.500 0.283 0.000 2.093 119 R HA -0.003 4.336 4.340 -0.002 0.000 0.224 119 R C 0.321 176.699 176.300 0.130 0.000 1.101 119 R CA 1.179 57.394 56.100 0.191 0.000 0.979 119 R CB -0.021 30.293 30.300 0.023 0.000 0.877 119 R HN 0.654 nan 8.270 nan 0.000 0.441 120 S N 1.699 117.475 115.700 0.127 0.000 3.517 120 S HA 0.224 4.693 4.470 -0.002 0.000 0.284 120 S C -0.483 174.239 174.600 0.203 0.000 1.260 120 S CA -0.049 58.223 58.200 0.119 0.000 0.975 120 S CB -0.100 63.156 63.200 0.093 0.000 1.540 120 S HN 0.163 nan 8.310 nan 0.000 0.506 121 L N 1.587 122.953 121.223 0.238 0.000 2.319 121 L HA 0.607 4.946 4.340 -0.002 0.000 0.267 121 L C 0.163 177.219 176.870 0.311 0.000 1.011 121 L CA -1.236 53.809 54.840 0.341 0.000 0.818 121 L CB 0.793 43.150 42.059 0.497 0.000 1.316 121 L HN 0.335 nan 8.230 nan 0.000 0.432 122 F N 0.975 121.055 119.950 0.216 0.000 2.629 122 F HA 0.037 4.563 4.527 -0.001 0.000 0.377 122 F C 1.416 177.297 175.800 0.136 0.000 1.101 122 F CA 0.706 58.806 58.000 0.167 0.000 1.301 122 F CB 0.969 40.090 39.000 0.201 0.000 1.062 122 F HN 0.603 nan 8.300 nan 0.000 0.583 123 G N 2.983 111.442 108.800 -0.567 0.000 2.599 123 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.219 123 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.219 123 G C 1.673 176.469 174.900 -0.174 0.000 1.193 123 G CA 1.128 45.983 45.100 -0.409 0.000 0.778 123 G HN 0.655 nan 8.290 nan 0.000 0.589 124 S N -0.670 114.871 115.700 -0.265 0.000 2.399 124 S HA -0.146 4.323 4.470 -0.002 0.000 0.231 124 S C 2.440 177.154 174.600 0.191 0.000 1.022 124 S CA 1.165 59.387 58.200 0.036 0.000 0.983 124 S CB -0.395 62.888 63.200 0.139 0.000 0.803 124 S HN 0.567 nan 8.310 nan 0.000 0.480 125 C N 0.494 119.991 119.300 0.328 0.000 2.429 125 C HA -0.016 4.443 4.460 -0.002 0.000 0.277 125 C C 2.196 177.369 174.990 0.306 0.000 1.262 125 C CA 0.174 59.402 59.018 0.349 0.000 1.733 125 C CB -1.485 26.589 27.740 0.555 0.000 2.010 125 C HN 0.671 nan 8.230 nan 0.000 0.483 126 F N 1.687 121.741 119.950 0.174 0.000 2.134 126 F HA -0.137 4.389 4.527 -0.002 0.000 0.299 126 F C 2.233 178.104 175.800 0.117 0.000 1.097 126 F CA 1.650 59.735 58.000 0.141 0.000 1.264 126 F CB -0.376 38.624 39.000 0.000 0.000 1.001 126 F HN 0.024 nan 8.300 nan 0.000 0.479 127 V N -0.487 119.510 119.914 0.139 0.000 2.343 127 V HA -0.305 3.814 4.120 -0.002 0.000 0.247 127 V C 2.394 178.479 176.094 -0.015 0.000 1.051 127 V CA 1.645 63.962 62.300 0.029 0.000 1.036 127 V CB -0.915 30.938 31.823 0.049 0.000 0.654 127 V HN 0.265 nan 8.190 nan 0.000 0.451 128 V N -0.879 119.058 119.914 0.038 0.000 2.287 128 V HA -0.312 3.807 4.120 -0.002 0.000 0.248 128 V C 2.492 178.600 176.094 0.024 0.000 1.053 128 V CA 2.473 64.812 62.300 0.065 0.000 1.027 128 V CB -0.690 31.202 31.823 0.115 0.000 0.646 128 V HN 0.657 nan 8.190 nan 0.000 0.447 129 C N -1.181 118.113 119.300 -0.010 0.000 2.475 129 C HA -0.043 4.416 4.460 -0.002 0.000 0.279 129 C C 3.164 178.116 174.990 -0.062 0.000 1.322 129 C CA 1.312 60.309 59.018 -0.034 0.000 1.734 129 C CB -0.565 27.207 27.740 0.055 0.000 2.005 129 C HN 0.621 nan 8.230 nan 0.000 0.495 130 S N -0.459 115.168 115.700 -0.122 0.000 2.456 130 S HA 0.031 4.500 4.470 -0.002 0.000 0.224 130 S C 1.637 176.181 174.600 -0.092 0.000 1.035 130 S CA 0.946 59.072 58.200 -0.124 0.000 0.940 130 S CB -0.013 62.878 63.200 -0.515 0.000 0.799 130 S HN 0.695 nan 8.310 nan 0.000 0.508 131 E N -0.013 120.126 120.200 -0.101 0.000 2.378 131 E HA 0.263 4.612 4.350 -0.002 0.000 0.200 131 E C 1.876 178.401 176.600 -0.124 0.000 0.882 131 E CA 0.201 56.545 56.400 -0.092 0.000 1.061 131 E CB -0.098 29.553 29.700 -0.083 0.000 1.049 131 E HN 0.354 nan 8.360 nan 0.000 0.494 132 I N 1.678 122.179 120.570 -0.116 0.000 2.142 132 I HA -0.255 3.914 4.170 -0.002 0.000 0.240 132 I C 2.426 178.485 176.117 -0.096 0.000 1.078 132 I CA 1.221 62.412 61.300 -0.181 0.000 1.343 132 I CB -0.136 37.797 38.000 -0.112 0.000 1.046 132 I HN 0.070 nan 8.210 nan 0.000 0.405 133 L N 0.277 121.547 121.223 0.080 0.000 2.056 133 L HA -0.114 4.225 4.340 -0.002 0.000 0.207 133 L C -0.342 176.587 176.870 0.099 0.000 1.078 133 L CA 1.439 56.387 54.840 0.180 0.000 0.749 133 L CB -1.674 40.464 42.059 0.131 0.000 0.901 133 L HN 0.164 nan 8.230 nan 0.000 0.433 134 P HA -0.176 nan 4.420 nan 0.000 0.218 134 P C 1.400 178.686 177.300 -0.022 0.000 1.149 134 P CA 1.129 64.226 63.100 -0.004 0.000 0.817 134 P CB -0.062 31.620 31.700 -0.028 0.000 0.785 135 R N -1.053 119.377 120.500 -0.117 0.000 2.127 135 R HA -0.128 4.211 4.340 -0.002 0.000 0.238 135 R C 0.897 177.120 176.300 -0.128 0.000 1.134 135 R CA 1.187 57.162 56.100 -0.209 0.000 0.975 135 R CB -0.305 29.734 30.300 -0.434 0.000 0.865 135 R HN 0.206 nan 8.270 nan 0.000 0.447 136 W N 0.133 121.451 121.300 0.030 0.000 3.305 136 W HA 0.353 5.017 4.660 0.006 0.000 0.392 136 W C 0.678 177.209 176.519 0.019 0.000 1.121 136 W CA 0.433 57.797 57.345 0.033 0.000 1.909 136 W CB 0.168 29.664 29.460 0.059 0.000 1.065 136 W HN 0.461 nan 8.180 nan 0.000 0.714 137 G N 0.299 109.203 108.800 0.172 0.000 2.141 137 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.231 137 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.231 137 G C -0.135 174.808 174.900 0.072 0.000 0.984 137 G CA -0.102 45.060 45.100 0.104 0.000 0.660 137 G HN -0.017 nan 8.290 nan 0.000 0.525 138 V N 0.864 120.822 119.914 0.074 0.000 2.546 138 V HA 0.704 4.823 4.120 -0.002 0.000 0.284 138 V C 0.860 176.957 176.094 0.006 0.000 1.050 138 V CA 0.548 62.871 62.300 0.037 0.000 0.981 138 V CB 1.203 33.050 31.823 0.040 0.000 0.990 138 V HN 0.945 nan 8.190 nan 0.000 0.474 139 Q N 2.568 122.363 119.800 -0.008 0.000 2.279 139 Q HA 0.576 4.915 4.340 -0.002 0.000 0.256 139 Q C -0.057 175.904 176.000 -0.065 0.000 0.937 139 Q CA -0.476 55.311 55.803 -0.027 0.000 0.933 139 Q CB 1.089 29.817 28.738 -0.016 0.000 1.189 139 Q HN 0.808 nan 8.270 nan 0.000 0.417 140 T N 1.644 116.134 114.554 -0.106 0.000 2.812 140 T HA 0.606 4.955 4.350 -0.002 0.000 0.282 140 T C -0.739 173.803 174.700 -0.263 0.000 0.990 140 T CA -0.436 61.529 62.100 -0.226 0.000 0.960 140 T CB 1.453 70.129 68.868 -0.320 0.000 0.948 140 T HN 0.551 nan 8.240 nan 0.000 0.438 141 V N 4.250 123.985 119.914 -0.298 0.000 2.487 141 V HA 0.546 4.665 4.120 -0.002 0.000 0.298 141 V C -0.954 174.944 176.094 -0.327 0.000 1.028 141 V CA -0.853 61.313 62.300 -0.222 0.000 0.860 141 V CB 1.204 32.970 31.823 -0.095 0.000 0.991 141 V HN 0.774 nan 8.190 nan 0.000 0.427 142 F N 4.414 124.350 119.950 -0.024 0.000 2.399 142 F HA 0.735 5.259 4.527 -0.005 0.000 0.334 142 F C 0.356 176.078 175.800 -0.130 0.000 1.097 142 F CA -0.481 57.498 58.000 -0.036 0.000 1.076 142 F CB 1.881 40.915 39.000 0.056 0.000 1.162 142 F HN 0.391 nan 8.300 nan 0.000 0.495 143 V N -1.556 118.325 119.914 -0.055 0.000 3.126 143 V HA 0.582 4.701 4.120 -0.002 0.000 0.314 143 V C -0.951 175.006 176.094 -0.229 0.000 1.138 143 V CA -1.147 60.990 62.300 -0.272 0.000 1.034 143 V CB 1.986 33.395 31.823 -0.690 0.000 1.075 143 V HN 0.506 nan 8.190 nan 0.000 0.442 144 D N 2.030 122.297 120.400 -0.223 0.000 2.336 144 D HA 0.291 4.930 4.640 -0.002 0.000 0.249 144 D C 1.320 177.513 176.300 -0.178 0.000 1.213 144 D CA 0.776 54.690 54.000 -0.143 0.000 0.870 144 D CB 1.541 42.288 40.800 -0.089 0.000 1.076 144 D HN 0.943 nan 8.370 nan 0.000 0.483 145 G N 2.839 111.606 108.800 -0.055 0.000 2.475 145 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.220 145 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.220 145 G C 0.947 175.988 174.900 0.235 0.000 1.125 145 G CA 0.685 45.872 45.100 0.145 0.000 0.755 145 G HN 0.499 nan 8.290 nan 0.000 0.565 146 D N -0.497 119.956 120.400 0.089 0.000 2.328 146 D HA 0.044 4.683 4.640 -0.002 0.000 0.221 146 D C -0.062 176.280 176.300 0.071 0.000 1.072 146 D CA -0.204 53.838 54.000 0.070 0.000 0.850 146 D CB 0.169 40.985 40.800 0.026 0.000 0.922 146 D HN 0.129 nan 8.370 nan 0.000 0.516 147 D N 0.793 121.242 120.400 0.081 0.000 2.461 147 D HA 0.158 4.797 4.640 -0.002 0.000 0.240 147 D C 1.226 177.620 176.300 0.156 0.000 1.094 147 D CA -0.493 53.541 54.000 0.057 0.000 0.868 147 D CB 1.081 41.869 40.800 -0.019 0.000 1.062 147 D HN -0.016 nan 8.370 nan 0.000 0.530 148 L N 2.317 123.643 121.223 0.171 0.000 2.191 148 L HA -0.167 4.172 4.340 -0.002 0.000 0.212 148 L C 2.409 179.377 176.870 0.164 0.000 1.103 148 L CA 1.107 56.075 54.840 0.212 0.000 0.769 148 L CB -0.224 41.883 42.059 0.079 0.000 0.908 148 L HN 0.366 nan 8.230 nan 0.000 0.438 149 S N -1.206 114.546 115.700 0.086 0.000 2.406 149 S HA -0.180 4.289 4.470 -0.002 0.000 0.228 149 S C 1.852 176.479 174.600 0.044 0.000 1.020 149 S CA 0.527 58.760 58.200 0.056 0.000 0.965 149 S CB -0.192 63.024 63.200 0.027 0.000 0.798 149 S HN 0.457 nan 8.310 nan 0.000 0.488 150 Q N 0.032 119.836 119.800 0.007 0.000 2.079 150 Q HA -0.066 4.273 4.340 -0.002 0.000 0.200 150 Q C 1.812 177.767 176.000 -0.076 0.000 0.974 150 Q CA 1.662 57.420 55.803 -0.075 0.000 0.840 150 Q CB -0.272 28.364 28.738 -0.171 0.000 0.898 150 Q HN 0.752 nan 8.270 nan 0.000 0.430 151 W N 1.157 122.442 121.300 -0.026 0.000 2.335 151 W HA -0.216 4.443 4.660 -0.001 0.000 0.311 151 W C 2.215 178.720 176.519 -0.023 0.000 1.213 151 W CA 1.243 58.569 57.345 -0.032 0.000 1.274 151 W CB -0.154 29.267 29.460 -0.065 0.000 1.148 151 W HN 0.271 nan 8.180 nan 0.000 0.498 152 E N 0.449 120.775 120.200 0.210 0.000 2.085 152 E HA -0.236 4.113 4.350 -0.002 0.000 0.194 152 E C 2.202 178.849 176.600 0.078 0.000 0.994 152 E CA 1.475 57.945 56.400 0.117 0.000 0.801 152 E CB -0.096 29.651 29.700 0.078 0.000 0.743 152 E HN 0.238 nan 8.360 nan 0.000 0.453 153 R N -0.117 120.416 120.500 0.056 0.000 2.073 153 R HA -0.095 4.244 4.340 -0.002 0.000 0.234 153 R C 2.434 178.754 176.300 0.033 0.000 1.134 153 R CA 1.131 57.250 56.100 0.032 0.000 0.952 153 R CB -0.342 29.965 30.300 0.012 0.000 0.850 153 R HN 0.172 nan 8.270 nan 0.000 0.433 154 A N 0.988 123.829 122.820 0.035 0.000 1.972 154 A HA -0.072 4.247 4.320 -0.002 0.000 0.219 154 A C 1.862 179.483 177.584 0.062 0.000 1.169 154 A CA 1.061 53.117 52.037 0.030 0.000 0.635 154 A CB -0.243 18.757 19.000 -0.000 0.000 0.810 154 A HN 0.191 nan 8.150 nan 0.000 0.446 155 L N 0.636 121.916 121.223 0.094 0.000 2.653 155 L HA 0.041 4.380 4.340 -0.002 0.000 0.232 155 L C 1.929 178.835 176.870 0.060 0.000 1.169 155 L CA 0.517 55.412 54.840 0.091 0.000 0.951 155 L CB 0.086 42.217 42.059 0.121 0.000 1.181 155 L HN 0.486 nan 8.230 nan 0.000 0.460 156 S N -1.973 113.755 115.700 0.047 0.000 2.496 156 S HA 0.063 4.532 4.470 -0.002 0.000 0.224 156 S C 0.807 175.424 174.600 0.029 0.000 0.996 156 S CA -0.240 57.980 58.200 0.034 0.000 0.927 156 S CB -0.154 63.063 63.200 0.028 0.000 0.774 156 S HN 0.069 nan 8.310 nan 0.000 0.524 157 V N 4.102 124.033 119.914 0.029 0.000 2.498 157 V HA 0.335 4.454 4.120 -0.002 0.000 0.279 157 V C -2.401 173.709 176.094 0.028 0.000 1.048 157 V CA -2.119 60.196 62.300 0.024 0.000 0.967 157 V CB 0.661 32.495 31.823 0.019 0.000 0.988 157 V HN 0.155 nan 8.190 nan 0.000 0.473 158 P HA 0.098 nan 4.420 nan 0.000 0.260 158 P C -0.324 176.992 177.300 0.027 0.000 1.172 158 P CA 0.656 63.771 63.100 0.025 0.000 0.760 158 P CB 0.212 31.924 31.700 0.019 0.000 0.773 159 T N 3.067 117.642 114.554 0.034 0.000 2.893 159 T HA 0.234 4.583 4.350 -0.002 0.000 0.291 159 T C 0.741 175.462 174.700 0.036 0.000 1.028 159 T CA -0.287 61.835 62.100 0.037 0.000 0.995 159 T CB 2.048 70.948 68.868 0.053 0.000 1.051 159 T HN 0.170 nan 8.240 nan 0.000 0.470 160 Q N 0.700 120.518 119.800 0.030 0.000 2.324 160 Q HA 0.547 4.886 4.340 -0.002 0.000 0.207 160 Q C 0.359 176.376 176.000 0.027 0.000 0.928 160 Q CA 0.433 56.250 55.803 0.024 0.000 0.890 160 Q CB 0.564 29.311 28.738 0.015 0.000 1.001 160 Q HN 0.794 nan 8.270 nan 0.000 0.517 161 A N -0.667 122.176 122.820 0.038 0.000 2.549 161 A HA 0.710 5.029 4.320 -0.002 0.000 0.297 161 A C -1.453 176.188 177.584 0.094 0.000 1.061 161 A CA -0.589 51.477 52.037 0.049 0.000 0.690 161 A CB 1.704 20.724 19.000 0.033 0.000 1.287 161 A HN -0.045 nan 8.150 nan 0.000 0.402 162 V N 1.510 121.497 119.914 0.121 0.000 2.588 162 V HA 0.682 4.800 4.120 -0.002 0.000 0.304 162 V C -1.289 174.958 176.094 0.255 0.000 1.042 162 V CA -0.352 62.078 62.300 0.216 0.000 0.877 162 V CB 1.578 33.516 31.823 0.192 0.000 0.996 162 V HN 0.857 nan 8.190 nan 0.000 0.425 163 F N 7.270 127.331 119.950 0.185 0.000 2.547 163 F HA 0.881 5.407 4.527 -0.000 0.000 0.316 163 F C -1.064 174.922 175.800 0.309 0.000 1.121 163 F CA -1.055 57.007 58.000 0.102 0.000 0.911 163 F CB 1.580 40.629 39.000 0.081 0.000 1.179 163 F HN 0.489 nan 8.300 nan 0.000 0.443 164 F N 1.817 121.416 119.950 -0.586 0.000 2.713 164 F HA 0.712 5.237 4.527 -0.003 0.000 0.311 164 F C -1.822 173.666 175.800 -0.520 0.000 1.141 164 F CA -1.182 56.584 58.000 -0.391 0.000 0.939 164 F CB 1.236 40.247 39.000 0.018 0.000 1.325 164 F HN 0.379 nan 8.300 nan 0.000 0.453 165 E N 0.189 120.387 120.200 -0.004 0.000 2.212 165 E HA 0.613 4.962 4.350 -0.002 0.000 0.268 165 E C -1.318 175.365 176.600 0.137 0.000 0.902 165 E CA -1.169 55.227 56.400 -0.006 0.000 0.779 165 E CB 2.297 32.018 29.700 0.036 0.000 1.172 165 E HN 0.745 nan 8.360 nan 0.000 0.409 166 T N 2.509 117.096 114.554 0.056 0.000 3.172 166 T HA 0.361 4.710 4.350 -0.002 0.000 0.320 166 T C -2.817 171.799 174.700 -0.139 0.000 1.085 166 T CA -1.948 60.141 62.100 -0.018 0.000 1.052 166 T CB 1.139 70.043 68.868 0.060 0.000 1.107 166 T HN 0.102 nan 8.240 nan 0.000 0.458 167 P HA 0.240 nan 4.420 nan 0.000 0.270 167 P C -0.230 176.805 177.300 -0.443 0.000 1.223 167 P CA -0.321 62.480 63.100 -0.497 0.000 0.785 167 P CB 0.435 31.613 31.700 -0.869 0.000 0.923 168 S N 1.186 116.765 115.700 -0.201 0.000 2.634 168 S HA 0.237 4.706 4.470 -0.002 0.000 0.261 168 S C -0.018 174.584 174.600 0.004 0.000 1.271 168 S CA -0.408 57.770 58.200 -0.036 0.000 0.985 168 S CB 0.240 63.467 63.200 0.046 0.000 0.968 168 S HN 0.513 nan 8.310 nan 0.000 0.568 169 N N 0.744 119.553 118.700 0.183 0.000 2.371 169 N HA 0.384 5.123 4.740 -0.002 0.000 0.291 169 N C -2.425 173.249 175.510 0.272 0.000 1.053 169 N CA -1.682 51.547 53.050 0.297 0.000 0.870 169 N CB 2.313 41.069 38.487 0.447 0.000 1.503 169 N HN 0.500 nan 8.380 nan 0.000 0.485 170 P HA 0.163 nan 4.420 nan 0.000 0.259 170 P C 1.103 178.495 177.300 0.153 0.000 1.233 170 P CA 0.117 63.310 63.100 0.155 0.000 0.827 170 P CB 0.560 32.292 31.700 0.054 0.000 1.154 171 M N -0.501 119.148 119.600 0.082 0.000 2.476 171 M HA 0.018 4.497 4.480 -0.002 0.000 0.262 171 M C 0.644 176.995 176.300 0.085 0.000 1.079 171 M CA 0.792 56.135 55.300 0.072 0.000 1.104 171 M CB -1.322 31.273 32.600 -0.008 0.000 1.409 171 M HN 0.111 nan 8.290 nan 0.000 0.467 172 Q N 0.706 120.558 119.800 0.087 0.000 2.487 172 Q HA -0.128 4.211 4.340 -0.002 0.000 0.279 172 Q C 0.022 176.090 176.000 0.113 0.000 1.228 172 Q CA 0.533 56.370 55.803 0.057 0.000 0.873 172 Q CB -2.324 26.530 28.738 0.194 0.000 1.260 172 Q HN 0.644 nan 8.270 nan 0.000 0.471 173 S N -0.424 115.305 115.700 0.047 0.000 2.592 173 S HA 0.678 5.147 4.470 -0.002 0.000 0.271 173 S C 0.332 174.942 174.600 0.016 0.000 1.326 173 S CA -0.815 57.422 58.200 0.061 0.000 1.024 173 S CB 1.398 64.608 63.200 0.018 0.000 0.921 173 S HN 0.341 nan 8.310 nan 0.000 0.527 174 L N 1.556 122.794 121.223 0.025 0.000 2.322 174 L HA 0.696 5.035 4.340 -0.002 0.000 0.269 174 L C -0.724 176.122 176.870 -0.039 0.000 1.012 174 L CA -1.308 53.512 54.840 -0.033 0.000 0.815 174 L CB 1.753 43.778 42.059 -0.058 0.000 1.295 174 L HN 0.458 nan 8.230 nan 0.000 0.438 175 V N -0.191 119.667 119.914 -0.093 0.000 2.581 175 V HA 0.210 4.329 4.120 -0.002 0.000 0.303 175 V C -0.415 175.532 176.094 -0.245 0.000 1.041 175 V CA -0.636 61.535 62.300 -0.216 0.000 0.907 175 V CB 2.011 33.522 31.823 -0.520 0.000 0.994 175 V HN 0.656 nan 8.190 nan 0.000 0.442 176 D N 3.247 123.488 120.400 -0.266 0.000 2.359 176 D HA 0.227 4.866 4.640 -0.002 0.000 0.250 176 D C 1.063 177.188 176.300 -0.292 0.000 1.264 176 D CA 0.178 54.044 54.000 -0.224 0.000 0.911 176 D CB 0.832 41.525 40.800 -0.178 0.000 1.056 176 D HN 0.463 nan 8.370 nan 0.000 0.499 177 I N 2.980 123.441 120.570 -0.182 0.000 2.127 177 I HA -0.313 3.856 4.170 -0.002 0.000 0.241 177 I C 2.445 178.478 176.117 -0.141 0.000 1.075 177 I CA 1.227 62.466 61.300 -0.101 0.000 1.334 177 I CB -0.196 37.803 38.000 -0.001 0.000 1.040 177 I HN 0.419 nan 8.210 nan 0.000 0.405 178 A N 0.773 123.521 122.820 -0.120 0.000 1.865 178 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 178 A C 2.536 180.033 177.584 -0.144 0.000 1.191 178 A CA 2.263 54.234 52.037 -0.110 0.000 0.623 178 A CB -1.043 17.911 19.000 -0.076 0.000 0.826 178 A HN 0.466 nan 8.150 nan 0.000 0.444 179 A N -0.840 121.881 122.820 -0.165 0.000 1.902 179 A HA 0.009 4.328 4.320 -0.002 0.000 0.217 179 A C 2.246 179.677 177.584 -0.255 0.000 1.181 179 A CA 1.799 53.731 52.037 -0.174 0.000 0.623 179 A CB -0.956 17.953 19.000 -0.152 0.000 0.818 179 A HN 0.418 nan 8.150 nan 0.000 0.443 180 V N -0.310 119.362 119.914 -0.403 0.000 2.407 180 V HA -0.211 3.908 4.120 -0.002 0.000 0.248 180 V C 2.733 178.580 176.094 -0.412 0.000 1.055 180 V CA 2.423 64.365 62.300 -0.595 0.000 1.049 180 V CB -1.119 30.034 31.823 -1.116 0.000 0.662 180 V HN 0.608 nan 8.190 nan 0.000 0.455 181 T N -0.185 114.168 114.554 -0.334 0.000 2.746 181 T HA -0.182 4.167 4.350 -0.002 0.000 0.267 181 T C 2.185 176.629 174.700 -0.426 0.000 1.039 181 T CA 1.873 63.736 62.100 -0.395 0.000 1.142 181 T CB -0.339 68.345 68.868 -0.307 0.000 0.866 181 T HN 0.778 nan 8.240 nan 0.000 0.444 182 E N 1.368 121.429 120.200 -0.231 0.000 2.051 182 E HA -0.072 4.277 4.350 -0.002 0.000 0.192 182 E C 2.129 178.676 176.600 -0.087 0.000 0.991 182 E CA 1.314 57.645 56.400 -0.114 0.000 0.799 182 E CB -1.115 28.543 29.700 -0.070 0.000 0.748 182 E HN 0.583 nan 8.360 nan 0.000 0.449 183 L N -0.260 120.897 121.223 -0.110 0.000 2.083 183 L HA -0.038 4.301 4.340 -0.002 0.000 0.209 183 L C 3.105 179.954 176.870 -0.035 0.000 1.083 183 L CA 1.096 55.903 54.840 -0.055 0.000 0.752 183 L CB -0.326 41.706 42.059 -0.045 0.000 0.899 183 L HN 0.456 nan 8.230 nan 0.000 0.433 184 A N -0.698 122.061 122.820 -0.102 0.000 1.898 184 A HA -0.207 4.112 4.320 -0.002 0.000 0.216 184 A C 1.995 179.597 177.584 0.031 0.000 1.181 184 A CA 1.347 53.350 52.037 -0.056 0.000 0.620 184 A CB -0.880 18.041 19.000 -0.131 0.000 0.819 184 A HN 0.472 nan 8.150 nan 0.000 0.442 185 H N -0.881 118.179 119.070 -0.017 0.000 2.457 185 H HA 0.058 4.613 4.556 -0.002 0.000 0.294 185 H C 2.223 177.547 175.328 -0.006 0.000 1.064 185 H CA 0.468 56.508 56.048 -0.014 0.000 1.330 185 H CB 0.096 29.846 29.762 -0.019 0.000 1.395 185 H HN 0.565 nan 8.280 nan 0.000 0.541 186 A N 0.604 123.489 122.820 0.109 0.000 2.167 186 A HA 0.174 4.493 4.320 -0.002 0.000 0.214 186 A C 2.121 179.736 177.584 0.052 0.000 1.151 186 A CA 0.914 52.989 52.037 0.063 0.000 0.735 186 A CB -0.139 18.886 19.000 0.041 0.000 0.802 186 A HN 0.419 nan 8.150 nan 0.000 0.467 187 A N -1.812 121.044 122.820 0.059 0.000 2.348 187 A HA 0.461 4.780 4.320 -0.002 0.000 0.224 187 A C 1.576 179.190 177.584 0.050 0.000 1.227 187 A CA 0.910 52.978 52.037 0.051 0.000 0.885 187 A CB -0.658 18.374 19.000 0.054 0.000 0.933 187 A HN 1.706 nan 8.150 nan 0.000 0.506 188 G N -1.356 107.480 108.800 0.059 0.000 2.153 188 G HA2 0.076 4.035 3.960 -0.002 0.000 0.252 188 G HA3 0.076 4.035 3.960 -0.002 0.000 0.252 188 G C 0.381 175.315 174.900 0.055 0.000 0.994 188 G CA 0.451 45.579 45.100 0.046 0.000 0.698 188 G HN 1.583 nan 8.290 nan 0.000 0.521 189 A N -0.369 122.503 122.820 0.086 0.000 2.293 189 A HA 0.765 5.084 4.320 -0.002 0.000 0.302 189 A C 0.358 178.010 177.584 0.113 0.000 1.119 189 A CA -0.446 51.639 52.037 0.080 0.000 0.823 189 A CB 0.867 19.911 19.000 0.073 0.000 1.097 189 A HN 0.160 nan 8.150 nan 0.000 0.491 190 K N 1.084 121.517 120.400 0.055 0.000 2.159 190 K HA 0.476 4.795 4.320 -0.002 0.000 0.266 190 K C -0.988 175.615 176.600 0.006 0.000 0.975 190 K CA -0.450 55.854 56.287 0.028 0.000 0.865 190 K CB 1.763 34.220 32.500 -0.071 0.000 1.087 190 K HN 0.374 nan 8.250 nan 0.000 0.446 191 V N 3.185 123.091 119.914 -0.013 0.000 2.370 191 V HA 0.222 4.341 4.120 -0.002 0.000 0.279 191 V C -0.028 175.980 176.094 -0.143 0.000 1.029 191 V CA -0.943 61.309 62.300 -0.079 0.000 0.870 191 V CB 1.479 33.223 31.823 -0.132 0.000 0.984 191 V HN 0.362 nan 8.190 nan 0.000 0.451 192 V N 6.620 126.456 119.914 -0.129 0.000 2.347 192 V HA 0.401 4.520 4.120 -0.002 0.000 0.280 192 V C -0.247 175.613 176.094 -0.389 0.000 1.021 192 V CA -0.486 61.738 62.300 -0.127 0.000 0.847 192 V CB 1.426 33.327 31.823 0.129 0.000 0.990 192 V HN 0.689 nan 8.190 nan 0.000 0.444 193 L N 4.660 125.583 121.223 -0.501 0.000 2.282 193 L HA 0.599 4.938 4.340 -0.002 0.000 0.288 193 L C -0.156 176.424 176.870 -0.484 0.000 1.033 193 L CA 0.147 54.561 54.840 -0.711 0.000 0.807 193 L CB 1.438 43.109 42.059 -0.646 0.000 1.209 193 L HN 0.657 nan 8.230 nan 0.000 0.423 194 D N 3.299 123.397 120.400 -0.503 0.000 2.347 194 D HA 0.105 4.744 4.640 -0.002 0.000 0.235 194 D C -0.369 175.785 176.300 -0.244 0.000 1.149 194 D CA 0.032 53.867 54.000 -0.275 0.000 0.850 194 D CB 0.852 41.560 40.800 -0.153 0.000 1.061 194 D HN 0.630 nan 8.370 nan 0.000 0.487 195 N N 3.258 121.781 118.700 -0.294 0.000 2.328 195 N HA 0.056 4.795 4.740 -0.002 0.000 0.247 195 N C 1.158 176.709 175.510 0.068 0.000 1.165 195 N CA -0.175 52.769 53.050 -0.176 0.000 0.873 195 N CB 0.463 38.768 38.487 -0.304 0.000 1.125 195 N HN 0.180 nan 8.380 nan 0.000 0.513 196 V N -0.005 119.973 119.914 0.106 0.000 2.307 196 V HA -0.174 3.945 4.120 -0.002 0.000 0.245 196 V C 1.866 178.105 176.094 0.242 0.000 1.045 196 V CA 1.419 63.851 62.300 0.220 0.000 1.024 196 V CB -0.825 31.079 31.823 0.134 0.000 0.651 196 V HN 0.377 nan 8.190 nan 0.000 0.449 197 F N 1.288 121.288 119.950 0.084 0.000 2.126 197 F HA -0.234 4.292 4.527 -0.002 0.000 0.299 197 F C 2.209 178.029 175.800 0.034 0.000 1.096 197 F CA 1.831 59.886 58.000 0.093 0.000 1.255 197 F CB -0.149 38.901 39.000 0.084 0.000 0.997 197 F HN 0.104 nan 8.300 nan 0.000 0.479 198 A N -0.595 122.416 122.820 0.319 0.000 2.030 198 A HA 0.187 4.506 4.320 -0.002 0.000 0.215 198 A C 0.813 178.398 177.584 0.002 0.000 1.164 198 A CA 1.025 53.163 52.037 0.169 0.000 0.697 198 A CB -1.025 18.066 19.000 0.151 0.000 0.827 198 A HN 0.676 nan 8.150 nan 0.000 0.457 199 T N -4.986 109.599 114.554 0.052 0.000 0.541 199 T HA -0.111 4.238 4.350 -0.002 0.000 0.774 199 T C -1.814 172.951 174.700 0.109 0.000 0.992 199 T CA 0.308 62.431 62.100 0.039 0.000 4.077 199 T CB -1.812 66.954 68.868 -0.170 0.000 2.303 199 T HN 0.101 nan 8.240 nan 0.000 0.398 200 P HA 0.066 nan 4.420 nan 0.000 0.221 200 P C 1.681 179.000 177.300 0.033 0.000 1.145 200 P CA 0.626 63.774 63.100 0.079 0.000 0.795 200 P CB -0.055 31.605 31.700 -0.067 0.000 0.775 201 L N -2.005 119.210 121.223 -0.013 0.000 2.341 201 L HA 0.034 4.373 4.340 -0.002 0.000 0.214 201 L C 2.063 178.920 176.870 -0.022 0.000 1.115 201 L CA 1.486 56.313 54.840 -0.022 0.000 0.820 201 L CB -0.995 41.039 42.059 -0.041 0.000 0.944 201 L HN -0.031 nan 8.230 nan 0.000 0.452 202 L N -2.004 119.204 121.223 -0.025 0.000 2.638 202 L HA 0.245 4.584 4.340 -0.002 0.000 0.232 202 L C 0.439 177.299 176.870 -0.016 0.000 1.099 202 L CA 0.033 54.848 54.840 -0.040 0.000 0.883 202 L CB 0.423 42.438 42.059 -0.074 0.000 1.136 202 L HN 0.197 nan 8.230 nan 0.000 0.492 203 Q N 0.847 120.655 119.800 0.013 0.000 2.281 203 Q HA 0.318 4.657 4.340 -0.002 0.000 0.263 203 Q C -1.453 174.565 176.000 0.030 0.000 0.989 203 Q CA -0.339 55.473 55.803 0.015 0.000 0.852 203 Q CB 1.973 30.719 28.738 0.013 0.000 1.337 203 Q HN 0.110 nan 8.270 nan 0.000 0.418 204 Q N 2.053 121.866 119.800 0.021 0.000 2.357 204 Q HA 0.374 4.713 4.340 -0.002 0.000 0.266 204 Q C 0.529 176.526 176.000 -0.005 0.000 1.021 204 Q CA -0.213 55.612 55.803 0.038 0.000 0.784 204 Q CB 1.760 30.536 28.738 0.064 0.000 1.243 204 Q HN 0.937 nan 8.270 nan 0.000 0.465 205 G N 1.555 110.306 108.800 -0.082 0.000 2.426 205 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.214 205 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.214 205 G C 0.755 175.546 174.900 -0.181 0.000 1.156 205 G CA 0.217 45.198 45.100 -0.197 0.000 0.802 205 G HN 0.497 nan 8.290 nan 0.000 0.534 206 F N 1.812 121.760 119.950 -0.003 0.000 2.134 206 F HA 0.066 4.592 4.527 -0.002 0.000 0.299 206 F C 0.253 176.056 175.800 0.005 0.000 1.097 206 F CA 0.954 58.956 58.000 0.002 0.000 1.264 206 F CB -1.342 37.664 39.000 0.010 0.000 1.001 206 F HN 0.137 nan 8.300 nan 0.000 0.479 207 P HA -0.129 nan 4.420 nan 0.000 0.223 207 P C 1.105 178.439 177.300 0.057 0.000 1.144 207 P CA 1.340 64.497 63.100 0.095 0.000 0.783 207 P CB -0.093 31.647 31.700 0.068 0.000 0.771 208 L N -2.910 118.334 121.223 0.034 0.000 2.628 208 L HA 0.364 4.703 4.340 -0.002 0.000 0.229 208 L C 1.396 178.272 176.870 0.011 0.000 1.137 208 L CA 0.439 55.282 54.840 0.005 0.000 0.909 208 L CB -0.578 41.465 42.059 -0.026 0.000 1.137 208 L HN 0.087 nan 8.230 nan 0.000 0.470 209 G N -0.187 108.648 108.800 0.057 0.000 2.176 209 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.232 209 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.232 209 G C 0.297 175.268 174.900 0.119 0.000 0.986 209 G CA -0.111 45.062 45.100 0.121 0.000 0.643 209 G HN 0.064 nan 8.290 nan 0.000 0.522 210 V N 1.682 121.582 119.914 -0.024 0.000 2.694 210 V HA 0.102 4.221 4.120 -0.002 0.000 0.306 210 V C 1.455 177.517 176.094 -0.053 0.000 1.054 210 V CA 1.072 63.290 62.300 -0.136 0.000 1.161 210 V CB 1.060 32.670 31.823 -0.354 0.000 0.916 210 V HN 0.379 nan 8.190 nan 0.000 0.490 211 D N 2.609 122.997 120.400 -0.021 0.000 2.213 211 D HA 0.053 4.692 4.640 -0.002 0.000 0.205 211 D C 0.100 176.416 176.300 0.026 0.000 0.961 211 D CA 1.130 55.149 54.000 0.031 0.000 0.853 211 D CB 0.783 41.570 40.800 -0.021 0.000 0.967 211 D HN 0.363 nan 8.370 nan 0.000 0.496 212 V N 1.303 121.144 119.914 -0.121 0.000 2.733 212 V HA 0.276 4.395 4.120 -0.002 0.000 0.306 212 V C -0.436 175.531 176.094 -0.212 0.000 1.084 212 V CA -0.802 61.457 62.300 -0.067 0.000 0.905 212 V CB 2.903 34.673 31.823 -0.088 0.000 1.010 212 V HN -0.254 nan 8.190 nan 0.000 0.424 213 V N 4.769 124.591 119.914 -0.152 0.000 2.540 213 V HA 0.697 4.816 4.120 -0.002 0.000 0.302 213 V C -0.312 175.698 176.094 -0.141 0.000 1.035 213 V CA -0.688 61.446 62.300 -0.277 0.000 0.873 213 V CB 2.119 33.705 31.823 -0.395 0.000 0.992 213 V HN 0.788 nan 8.190 nan 0.000 0.428 214 V N 2.188 121.967 119.914 -0.226 0.000 2.715 214 V HA 0.777 4.896 4.120 -0.002 0.000 0.310 214 V C -1.443 174.479 176.094 -0.287 0.000 1.054 214 V CA -0.714 61.525 62.300 -0.102 0.000 0.928 214 V CB 1.785 33.650 31.823 0.070 0.000 1.007 214 V HN 0.668 nan 8.190 nan 0.000 0.437 215 Y N 1.216 121.591 120.300 0.125 0.000 2.512 215 Y HA 0.674 5.223 4.550 -0.001 0.000 0.348 215 Y C 0.419 176.394 175.900 0.126 0.000 0.990 215 Y CA -0.568 57.602 58.100 0.117 0.000 1.033 215 Y CB 2.408 40.944 38.460 0.126 0.000 1.259 215 Y HN 0.848 nan 8.280 nan 0.000 0.461 216 S N 0.803 116.674 115.700 0.286 0.000 2.452 216 S HA 0.379 4.848 4.470 -0.002 0.000 0.284 216 S C 1.037 175.758 174.600 0.201 0.000 1.171 216 S CA 0.018 58.334 58.200 0.194 0.000 1.064 216 S CB 0.473 63.729 63.200 0.093 0.000 0.967 216 S HN 0.981 nan 8.310 nan 0.000 0.484 217 G N 3.921 112.828 108.800 0.178 0.000 2.650 217 G HA2 0.054 4.013 3.960 -0.002 0.000 0.214 217 G HA3 0.054 4.013 3.960 -0.002 0.000 0.214 217 G C 0.704 175.640 174.900 0.059 0.000 1.136 217 G CA 0.231 45.409 45.100 0.129 0.000 0.789 217 G HN 0.681 nan 8.290 nan 0.000 0.536 221 I N 1.343 121.974 120.570 0.102 0.000 2.099 221 I HA -0.279 3.890 4.170 -0.002 0.000 0.239 221 I C 2.480 178.605 176.117 0.014 0.000 1.066 221 I CA 2.136 63.468 61.300 0.053 0.000 1.324 221 I CB -0.101 37.946 38.000 0.079 0.000 1.037 221 I HN 0.359 nan 8.210 nan 0.000 0.401 222 D N 0.601 120.996 120.400 -0.008 0.000 2.088 222 D HA -0.207 4.432 4.640 -0.002 0.000 0.191 222 D C 1.792 178.062 176.300 -0.051 0.000 0.992 222 D CA 2.245 56.216 54.000 -0.048 0.000 0.831 222 D CB -0.200 40.573 40.800 -0.045 0.000 0.973 222 D HN 0.489 nan 8.370 nan 0.000 0.447 223 G N 0.020 108.790 108.800 -0.049 0.000 2.205 223 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.261 223 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.261 223 G C 0.886 175.745 174.900 -0.068 0.000 0.980 223 G CA 0.687 45.751 45.100 -0.060 0.000 0.632 223 G HN 0.527 nan 8.290 nan 0.000 0.533 224 Q N -1.164 118.600 119.800 -0.060 0.000 2.064 224 Q HA 0.432 4.771 4.340 -0.002 0.000 0.213 224 Q C 1.400 177.380 176.000 -0.034 0.000 0.779 224 Q CA 0.340 56.114 55.803 -0.049 0.000 1.032 224 Q CB 1.332 30.041 28.738 -0.048 0.000 1.203 224 Q HN 1.486 nan 8.270 nan 0.000 0.457 225 G N 1.839 110.618 108.800 -0.034 0.000 2.176 225 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.252 225 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.252 225 G C 0.669 175.571 174.900 0.003 0.000 1.024 225 G CA 0.786 45.876 45.100 -0.017 0.000 0.755 225 G HN 0.307 nan 8.290 nan 0.000 0.507 226 R N -1.004 119.499 120.500 0.006 0.000 2.074 226 R HA 0.468 4.807 4.340 -0.002 0.000 0.218 226 R C 1.437 177.771 176.300 0.056 0.000 1.137 226 R CA 1.471 57.592 56.100 0.034 0.000 0.998 226 R CB 0.198 30.521 30.300 0.039 0.000 0.895 226 R HN 0.945 nan 8.270 nan 0.000 0.442 227 V N -1.727 118.213 119.914 0.043 0.000 3.160 227 V HA 0.531 4.650 4.120 -0.002 0.000 0.310 227 V C -1.051 175.063 176.094 0.034 0.000 1.181 227 V CA -1.358 60.978 62.300 0.059 0.000 1.047 227 V CB 1.867 33.744 31.823 0.089 0.000 1.068 227 V HN -0.112 nan 8.190 nan 0.000 0.441 228 L N 1.515 122.764 121.223 0.044 0.000 2.344 228 L HA 1.039 5.378 4.340 -0.002 0.000 0.272 228 L C 0.651 177.536 176.870 0.025 0.000 1.035 228 L CA 0.795 55.660 54.840 0.042 0.000 0.807 228 L CB 1.597 43.692 42.059 0.060 0.000 1.237 228 L HN 1.308 nan 8.230 nan 0.000 0.442 229 G N -0.278 108.543 108.800 0.034 0.000 2.466 229 G HA2 0.614 4.573 3.960 -0.002 0.000 0.291 229 G HA3 0.614 4.573 3.960 -0.002 0.000 0.291 229 G C -1.478 173.483 174.900 0.102 0.000 1.460 229 G CA -0.004 45.112 45.100 0.028 0.000 0.791 229 G HN 0.847 nan 8.290 nan 0.000 0.505 230 G N -1.600 107.297 108.800 0.161 0.000 2.687 230 G HA2 1.045 5.004 3.960 -0.002 0.000 0.291 230 G HA3 1.045 5.004 3.960 -0.002 0.000 0.291 230 G C -1.123 173.980 174.900 0.337 0.000 1.420 230 G CA 0.254 45.499 45.100 0.242 0.000 0.796 230 G HN 2.024 nan 8.290 nan 0.000 0.485 231 A N -0.603 122.425 122.820 0.347 0.000 2.574 231 A HA 0.754 5.073 4.320 -0.002 0.000 0.297 231 A C -1.340 176.420 177.584 0.295 0.000 1.062 231 A CA -0.529 51.719 52.037 0.351 0.000 0.686 231 A CB 1.186 20.399 19.000 0.356 0.000 1.285 231 A HN 0.772 nan 8.150 nan 0.000 0.403 232 I N 1.722 122.457 120.570 0.276 0.000 2.362 232 I HA 0.468 4.637 4.170 -0.002 0.000 0.289 232 I C -1.231 175.051 176.117 0.275 0.000 0.994 232 I CA -0.532 60.917 61.300 0.248 0.000 1.158 232 I CB 1.558 39.679 38.000 0.202 0.000 1.315 232 I HN 0.450 nan 8.210 nan 0.000 0.451 233 L N 6.062 127.464 121.223 0.298 0.000 2.362 233 L HA 0.945 5.284 4.340 -0.002 0.000 0.275 233 L C 0.361 177.501 176.870 0.451 0.000 0.998 233 L CA 0.029 55.074 54.840 0.340 0.000 0.820 233 L CB 1.851 44.138 42.059 0.380 0.000 1.270 233 L HN 0.782 nan 8.230 nan 0.000 0.415 234 G N 0.581 109.598 108.800 0.362 0.000 2.494 234 G HA2 0.285 4.244 3.960 -0.002 0.000 0.308 234 G HA3 0.285 4.244 3.960 -0.002 0.000 0.308 234 G C -1.687 173.327 174.900 0.190 0.000 1.263 234 G CA -0.691 44.622 45.100 0.355 0.000 0.840 234 G HN 0.330 nan 8.290 nan 0.000 0.479 235 D N 0.561 121.073 120.400 0.187 0.000 2.423 235 D HA 0.431 5.070 4.640 -0.002 0.000 0.238 235 D C 1.897 178.279 176.300 0.135 0.000 1.142 235 D CA 0.520 54.588 54.000 0.113 0.000 0.884 235 D CB 1.098 41.959 40.800 0.101 0.000 1.199 235 D HN 0.687 nan 8.370 nan 0.000 0.438 236 R N 2.350 122.890 120.500 0.066 0.000 2.091 236 R HA -0.187 4.152 4.340 -0.002 0.000 0.238 236 R C 1.741 178.083 176.300 0.069 0.000 1.136 236 R CA 2.021 58.154 56.100 0.055 0.000 0.959 236 R CB -1.161 29.151 30.300 0.019 0.000 0.856 236 R HN 0.721 nan 8.270 nan 0.000 0.437 237 E N -0.856 119.390 120.200 0.077 0.000 2.152 237 E HA -0.167 4.181 4.350 -0.002 0.000 0.192 237 E C 1.891 178.557 176.600 0.109 0.000 0.983 237 E CA 1.321 57.764 56.400 0.072 0.000 0.818 237 E CB -0.328 29.405 29.700 0.055 0.000 0.758 237 E HN 0.707 nan 8.360 nan 0.000 0.467 238 Y N 1.538 121.850 120.300 0.020 0.000 2.163 238 Y HA -0.168 4.380 4.550 -0.003 0.000 0.288 238 Y C 2.215 178.134 175.900 0.032 0.000 1.136 238 Y CA 1.559 59.673 58.100 0.022 0.000 1.147 238 Y CB -0.288 38.192 38.460 0.033 0.000 0.987 238 Y HN -0.037 nan 8.280 nan 0.000 0.509 239 I N 0.583 121.127 120.570 -0.044 0.000 2.226 239 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 239 I C 1.463 177.567 176.117 -0.021 0.000 1.100 239 I CA 1.665 62.916 61.300 -0.082 0.000 1.374 239 I CB -1.213 36.852 38.000 0.109 0.000 1.057 239 I HN 0.275 nan 8.210 nan 0.000 0.413 240 D N 0.381 120.792 120.400 0.019 0.000 2.347 240 D HA 0.031 4.670 4.640 -0.002 0.000 0.213 240 D C 1.741 178.030 176.300 -0.017 0.000 0.985 240 D CA 0.667 54.684 54.000 0.028 0.000 0.879 240 D CB 0.138 40.955 40.800 0.029 0.000 0.919 240 D HN 0.342 nan 8.370 nan 0.000 0.526 241 G N 1.323 110.094 108.800 -0.049 0.000 2.992 241 G HA2 0.032 3.990 3.960 -0.002 0.000 0.195 241 G HA3 0.032 3.990 3.960 -0.002 0.000 0.195 241 G C -1.184 173.657 174.900 -0.099 0.000 2.032 241 G CA -0.103 44.967 45.100 -0.051 0.000 0.831 241 G HN 0.023 nan 8.290 nan 0.000 0.647 242 P HA -0.063 nan 4.420 nan 0.000 0.216 242 P C 2.062 179.223 177.300 -0.232 0.000 1.150 242 P CA 1.078 64.099 63.100 -0.132 0.000 0.837 242 P CB -0.108 31.549 31.700 -0.071 0.000 0.786 243 V N 0.757 120.436 119.914 -0.391 0.000 2.244 243 V HA -0.240 3.879 4.120 -0.002 0.000 0.244 243 V C 3.022 178.858 176.094 -0.430 0.000 1.042 243 V CA 1.906 63.933 62.300 -0.455 0.000 1.006 243 V CB -1.415 30.047 31.823 -0.601 0.000 0.641 243 V HN 0.137 nan 8.190 nan 0.000 0.446 244 Q N 0.020 119.612 119.800 -0.348 0.000 2.112 244 Q HA -0.324 4.015 4.340 -0.002 0.000 0.206 244 Q C 2.402 178.262 176.000 -0.232 0.000 0.987 244 Q CA 2.378 58.013 55.803 -0.280 0.000 0.858 244 Q CB -0.154 28.561 28.738 -0.039 0.000 0.905 244 Q HN 0.625 nan 8.270 nan 0.000 0.420 245 K N 0.099 120.408 120.400 -0.152 0.000 2.026 245 K HA -0.151 4.168 4.320 -0.002 0.000 0.208 245 K C 2.169 178.758 176.600 -0.019 0.000 1.048 245 K CA 1.124 57.388 56.287 -0.039 0.000 0.929 245 K CB -0.113 32.386 32.500 -0.002 0.000 0.713 245 K HN 0.226 nan 8.250 nan 0.000 0.439 246 L N 0.410 121.571 121.223 -0.104 0.000 2.056 246 L HA -0.191 4.148 4.340 -0.002 0.000 0.207 246 L C 2.674 179.484 176.870 -0.099 0.000 1.078 246 L CA 0.740 55.530 54.840 -0.082 0.000 0.749 246 L CB -0.356 41.631 42.059 -0.120 0.000 0.901 246 L HN 0.291 nan 8.230 nan 0.000 0.433 247 M N -0.458 119.004 119.600 -0.230 0.000 2.080 247 M HA -0.255 4.224 4.480 -0.002 0.000 0.260 247 M C 2.380 178.632 176.300 -0.080 0.000 1.068 247 M CA 1.743 56.906 55.300 -0.227 0.000 1.109 247 M CB -1.283 30.936 32.600 -0.635 0.000 1.342 247 M HN 0.217 nan 8.290 nan 0.000 0.405 248 R N -0.808 119.589 120.500 -0.171 0.000 2.081 248 R HA -0.161 4.178 4.340 -0.002 0.000 0.235 248 R C 2.000 178.153 176.300 -0.246 0.000 1.131 248 R CA 1.490 57.443 56.100 -0.246 0.000 0.960 248 R CB -0.081 29.784 30.300 -0.725 0.000 0.856 248 R HN 0.481 nan 8.270 nan 0.000 0.436 249 H N -1.542 117.540 119.070 0.021 0.000 2.582 249 H HA 0.075 4.630 4.556 -0.002 0.000 0.269 249 H C 1.750 177.101 175.328 0.039 0.000 0.962 249 H CA 1.500 57.565 56.048 0.028 0.000 1.230 249 H CB 0.617 30.371 29.762 -0.014 0.000 1.445 249 H HN 0.404 nan 8.280 nan 0.000 0.528 250 T N -2.930 111.697 114.554 0.122 0.000 3.037 250 T HA 0.216 4.565 4.350 -0.002 0.000 0.251 250 T C 1.639 176.401 174.700 0.104 0.000 1.079 250 T CA 0.552 62.713 62.100 0.102 0.000 1.067 250 T CB 0.103 69.028 68.868 0.095 0.000 0.948 250 T HN 0.401 nan 8.240 nan 0.000 0.496 251 G N 3.680 112.542 108.800 0.103 0.000 2.273 251 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.280 251 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.280 251 G C -1.477 173.492 174.900 0.115 0.000 1.047 251 G CA -0.112 45.061 45.100 0.122 0.000 0.869 251 G HN 0.647 nan 8.290 nan 0.000 0.502 252 P HA 0.522 nan 4.420 nan 0.000 0.225 252 P C 0.415 177.792 177.300 0.129 0.000 1.813 252 P CA 0.517 63.686 63.100 0.114 0.000 1.013 252 P CB 0.229 32.003 31.700 0.124 0.000 1.961 253 A N 3.052 125.949 122.820 0.128 0.000 2.354 253 A HA 0.436 4.755 4.320 -0.002 0.000 0.269 253 A C 0.382 178.038 177.584 0.121 0.000 1.109 253 A CA -0.703 51.420 52.037 0.144 0.000 0.800 253 A CB 0.214 19.290 19.000 0.126 0.000 1.045 253 A HN 0.465 nan 8.150 nan 0.000 0.489 254 M N 3.078 122.759 119.600 0.136 0.000 2.219 254 M HA 0.191 4.670 4.480 -0.002 0.000 0.353 254 M C 0.585 176.927 176.300 0.070 0.000 1.304 254 M CA 0.119 55.475 55.300 0.093 0.000 1.115 254 M CB 0.492 33.143 32.600 0.086 0.000 1.664 254 M HN 0.786 nan 8.290 nan 0.000 0.459 255 S N 3.884 119.622 115.700 0.063 0.000 2.533 255 S HA 0.282 4.751 4.470 -0.002 0.000 0.282 255 S C 1.187 175.832 174.600 0.076 0.000 1.304 255 S CA 0.179 58.423 58.200 0.072 0.000 1.063 255 S CB 0.919 64.181 63.200 0.104 0.000 0.881 255 S HN 0.863 nan 8.310 nan 0.000 0.493 256 A N 5.404 128.267 122.820 0.072 0.000 1.948 256 A HA -0.087 4.232 4.320 -0.002 0.000 0.220 256 A C 1.752 179.407 177.584 0.117 0.000 1.177 256 A CA 1.874 53.959 52.037 0.080 0.000 0.636 256 A CB -0.985 18.052 19.000 0.061 0.000 0.815 256 A HN 1.019 nan 8.150 nan 0.000 0.449 257 F N 1.391 121.353 119.950 0.020 0.000 2.102 257 F HA -0.210 4.316 4.527 -0.002 0.000 0.298 257 F C 1.897 177.775 175.800 0.128 0.000 1.105 257 F CA 2.160 60.194 58.000 0.057 0.000 1.239 257 F CB -0.312 38.693 39.000 0.008 0.000 0.991 257 F HN 0.244 nan 8.300 nan 0.000 0.474 258 N N 0.737 119.524 118.700 0.145 0.000 2.166 258 N HA -0.137 4.602 4.740 -0.002 0.000 0.186 258 N C 1.913 177.321 175.510 -0.170 0.000 1.019 258 N CA 1.456 54.503 53.050 -0.005 0.000 0.856 258 N CB -0.744 37.768 38.487 0.042 0.000 0.993 258 N HN 0.432 nan 8.380 nan 0.000 0.426 259 A N -0.500 122.243 122.820 -0.128 0.000 1.930 259 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 259 A C 2.102 179.629 177.584 -0.095 0.000 1.175 259 A CA 1.101 53.021 52.037 -0.196 0.000 0.627 259 A CB -1.042 17.938 19.000 -0.034 0.000 0.815 259 A HN 0.567 nan 8.150 nan 0.000 0.443 260 W N 0.720 121.883 121.300 -0.228 0.000 2.379 260 W HA -0.160 4.499 4.660 -0.002 0.000 0.307 260 W C 1.894 178.257 176.519 -0.260 0.000 1.200 260 W CA 2.157 59.370 57.345 -0.220 0.000 1.297 260 W CB -0.452 28.846 29.460 -0.269 0.000 1.140 260 W HN 0.086 nan 8.180 nan 0.000 0.507 261 V N 1.617 121.295 119.914 -0.394 0.000 2.252 261 V HA -0.362 3.757 4.120 -0.002 0.000 0.249 261 V C 2.376 178.232 176.094 -0.396 0.000 1.056 261 V CA 2.295 64.279 62.300 -0.526 0.000 1.022 261 V CB -1.203 30.413 31.823 -0.345 0.000 0.641 261 V HN 0.275 nan 8.190 nan 0.000 0.445 262 L N -0.208 120.823 121.223 -0.320 0.000 2.056 262 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 262 L C 2.477 179.316 176.870 -0.052 0.000 1.078 262 L CA 1.467 56.161 54.840 -0.244 0.000 0.749 262 L CB -0.783 40.968 42.059 -0.515 0.000 0.901 262 L HN 0.440 nan 8.230 nan 0.000 0.433 263 L N -1.911 119.307 121.223 -0.008 0.000 2.131 263 L HA -0.103 4.236 4.340 -0.002 0.000 0.210 263 L C 2.314 179.141 176.870 -0.072 0.000 1.092 263 L CA 1.648 56.550 54.840 0.104 0.000 0.759 263 L CB -0.797 41.342 42.059 0.134 0.000 0.903 263 L HN -0.022 nan 8.230 nan 0.000 0.435 264 K N 0.949 121.201 120.400 -0.247 0.000 2.167 264 K HA 0.143 4.462 4.320 -0.002 0.000 0.203 264 K C 2.174 178.653 176.600 -0.201 0.000 1.052 264 K CA 1.149 57.261 56.287 -0.291 0.000 0.956 264 K CB -0.836 31.335 32.500 -0.548 0.000 0.735 264 K HN 0.536 nan 8.250 nan 0.000 0.451 265 G N 1.375 110.067 108.800 -0.180 0.000 2.443 265 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.219 265 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.219 265 G C 1.579 176.443 174.900 -0.060 0.000 1.131 265 G CA 0.169 45.200 45.100 -0.114 0.000 0.775 265 G HN 0.145 nan 8.290 nan 0.000 0.547 266 L N 0.133 121.336 121.223 -0.034 0.000 2.265 266 L HA -0.050 4.289 4.340 -0.002 0.000 0.215 266 L C 2.742 179.589 176.870 -0.039 0.000 1.117 266 L CA 0.891 55.718 54.840 -0.021 0.000 0.782 266 L CB -0.262 41.795 42.059 -0.002 0.000 0.914 266 L HN 0.331 nan 8.230 nan 0.000 0.441 267 E N -0.547 119.622 120.200 -0.052 0.000 2.150 267 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 267 E C 1.794 178.369 176.600 -0.041 0.000 0.985 267 E CA 1.712 58.084 56.400 -0.048 0.000 0.814 267 E CB 0.004 29.670 29.700 -0.058 0.000 0.752 267 E HN 0.553 nan 8.360 nan 0.000 0.466 268 T N -1.364 113.163 114.554 -0.045 0.000 3.069 268 T HA 0.110 4.459 4.350 -0.002 0.000 0.252 268 T C 1.646 176.332 174.700 -0.023 0.000 1.053 268 T CA -0.326 61.753 62.100 -0.035 0.000 0.964 268 T CB 0.105 68.946 68.868 -0.045 0.000 1.005 268 T HN -0.049 nan 8.240 nan 0.000 0.532 269 L N 2.362 123.571 121.223 -0.022 0.000 1.997 269 L HA -0.030 4.309 4.340 -0.002 0.000 0.216 269 L C 2.812 179.677 176.870 -0.008 0.000 1.074 269 L CA 2.296 57.129 54.840 -0.012 0.000 0.763 269 L CB -1.198 40.846 42.059 -0.024 0.000 0.890 269 L HN 0.367 nan 8.230 nan 0.000 0.434 270 A N 0.040 122.852 122.820 -0.014 0.000 1.884 270 A HA -0.274 4.045 4.320 -0.002 0.000 0.219 270 A C 2.249 179.837 177.584 0.007 0.000 1.197 270 A CA 2.706 54.738 52.037 -0.008 0.000 0.637 270 A CB -1.269 17.726 19.000 -0.009 0.000 0.827 270 A HN 0.725 nan 8.150 nan 0.000 0.450 271 I N -3.593 116.983 120.570 0.010 0.000 2.546 271 I HA -0.119 4.049 4.170 -0.002 0.000 0.255 271 I C 2.345 178.490 176.117 0.048 0.000 1.163 271 I CA 1.390 62.706 61.300 0.027 0.000 1.457 271 I CB -0.379 37.633 38.000 0.019 0.000 1.092 271 I HN 0.147 nan 8.210 nan 0.000 0.434 272 R N 1.276 121.793 120.500 0.029 0.000 2.066 272 R HA -0.030 4.309 4.340 -0.002 0.000 0.232 272 R C 2.477 178.824 176.300 0.079 0.000 1.131 272 R CA 1.570 57.693 56.100 0.038 0.000 0.955 272 R CB -0.467 29.843 30.300 0.017 0.000 0.851 272 R HN 0.284 nan 8.270 nan 0.000 0.432 273 V N 1.383 121.331 119.914 0.058 0.000 2.295 273 V HA -0.293 3.826 4.120 -0.002 0.000 0.246 273 V C 2.561 178.683 176.094 0.046 0.000 1.049 273 V CA 1.909 64.234 62.300 0.041 0.000 1.024 273 V CB -0.630 31.180 31.823 -0.021 0.000 0.648 273 V HN 0.420 nan 8.190 nan 0.000 0.447 274 Q N -0.486 119.340 119.800 0.045 0.000 2.077 274 Q HA -0.312 4.026 4.340 -0.002 0.000 0.206 274 Q C 2.431 178.471 176.000 0.067 0.000 0.989 274 Q CA 2.281 58.110 55.803 0.042 0.000 0.853 274 Q CB -0.365 28.395 28.738 0.037 0.000 0.907 274 Q HN 0.781 nan 8.270 nan 0.000 0.418 275 H N -0.307 118.769 119.070 0.009 0.000 2.321 275 H HA -0.036 4.518 4.556 -0.002 0.000 0.300 275 H C 2.072 177.410 175.328 0.016 0.000 1.087 275 H CA 1.950 58.005 56.048 0.011 0.000 1.319 275 H CB 0.028 29.794 29.762 0.006 0.000 1.379 275 H HN 0.256 nan 8.280 nan 0.000 0.501 276 S N 0.347 116.192 115.700 0.241 0.000 2.383 276 S HA -0.145 4.324 4.470 -0.002 0.000 0.227 276 S C 1.993 176.653 174.600 0.101 0.000 1.026 276 S CA 1.119 59.428 58.200 0.182 0.000 0.981 276 S CB -0.241 63.055 63.200 0.160 0.000 0.818 276 S HN 0.544 nan 8.310 nan 0.000 0.472 277 N N 1.869 120.616 118.700 0.079 0.000 2.069 277 N HA -0.093 4.646 4.740 -0.002 0.000 0.191 277 N C 1.638 177.188 175.510 0.066 0.000 1.031 277 N CA 1.596 54.692 53.050 0.077 0.000 0.852 277 N CB -0.413 38.092 38.487 0.031 0.000 1.018 277 N HN 0.320 nan 8.380 nan 0.000 0.423 278 A N -0.600 122.227 122.820 0.012 0.000 1.898 278 A HA -0.091 4.228 4.320 -0.002 0.000 0.216 278 A C 2.364 179.919 177.584 -0.047 0.000 1.181 278 A CA 1.828 53.855 52.037 -0.017 0.000 0.620 278 A CB -1.237 17.724 19.000 -0.067 0.000 0.819 278 A HN 0.406 nan 8.150 nan 0.000 0.442 279 S N -0.379 115.273 115.700 -0.079 0.000 2.359 279 S HA -0.096 4.373 4.470 -0.002 0.000 0.224 279 S C 2.220 176.784 174.600 -0.059 0.000 1.035 279 S CA 1.687 59.844 58.200 -0.070 0.000 1.018 279 S CB -0.489 62.696 63.200 -0.025 0.000 0.876 279 S HN 0.823 nan 8.310 nan 0.000 0.448 280 A N 0.659 123.450 122.820 -0.048 0.000 1.902 280 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 280 A C 2.075 179.437 177.584 -0.371 0.000 1.181 280 A CA 2.109 54.057 52.037 -0.147 0.000 0.623 280 A CB -1.038 17.927 19.000 -0.057 0.000 0.818 280 A HN 0.634 nan 8.150 nan 0.000 0.443 281 Q N -0.048 119.614 119.800 -0.229 0.000 2.077 281 Q HA -0.194 4.145 4.340 -0.002 0.000 0.206 281 Q C 2.209 178.155 176.000 -0.091 0.000 0.989 281 Q CA 2.210 57.928 55.803 -0.141 0.000 0.853 281 Q CB -0.261 28.551 28.738 0.123 0.000 0.907 281 Q HN 0.655 nan 8.270 nan 0.000 0.418 282 R N -0.496 119.972 120.500 -0.054 0.000 2.096 282 R HA -0.071 4.268 4.340 -0.002 0.000 0.235 282 R C 2.345 178.639 176.300 -0.009 0.000 1.127 282 R CA 1.547 57.635 56.100 -0.020 0.000 0.968 282 R CB -0.320 29.960 30.300 -0.032 0.000 0.861 282 R HN 0.381 nan 8.270 nan 0.000 0.440 283 I N 0.246 120.782 120.570 -0.057 0.000 2.286 283 I HA -0.209 3.960 4.170 -0.002 0.000 0.245 283 I C 2.559 178.672 176.117 -0.007 0.000 1.104 283 I CA 0.966 62.253 61.300 -0.022 0.000 1.397 283 I CB -0.324 37.643 38.000 -0.056 0.000 1.072 283 I HN 0.167 nan 8.210 nan 0.000 0.417 284 A N 0.587 123.332 122.820 -0.125 0.000 1.908 284 A HA -0.257 4.062 4.320 -0.002 0.000 0.218 284 A C 2.179 179.767 177.584 0.006 0.000 1.181 284 A CA 1.902 53.885 52.037 -0.091 0.000 0.627 284 A CB -0.615 18.238 19.000 -0.245 0.000 0.818 284 A HN 0.444 nan 8.150 nan 0.000 0.445 285 E N -1.552 118.663 120.200 0.026 0.000 2.106 285 E HA -0.146 4.203 4.350 -0.002 0.000 0.192 285 E C 1.719 178.360 176.600 0.069 0.000 0.984 285 E CA 1.178 57.611 56.400 0.056 0.000 0.806 285 E CB -0.259 29.479 29.700 0.064 0.000 0.750 285 E HN 0.704 nan 8.360 nan 0.000 0.458 286 F N 1.311 121.235 119.950 -0.043 0.000 2.102 286 F HA -0.186 4.340 4.527 -0.002 0.000 0.298 286 F C 1.838 177.612 175.800 -0.043 0.000 1.105 286 F CA 1.357 59.334 58.000 -0.038 0.000 1.239 286 F CB -0.169 38.800 39.000 -0.051 0.000 0.991 286 F HN -0.083 nan 8.300 nan 0.000 0.474 287 L N 0.200 121.334 121.223 -0.148 0.000 2.083 287 L HA -0.239 4.100 4.340 -0.002 0.000 0.209 287 L C 2.092 178.835 176.870 -0.210 0.000 1.083 287 L CA 1.558 56.212 54.840 -0.310 0.000 0.752 287 L CB -0.875 40.980 42.059 -0.340 0.000 0.899 287 L HN 0.182 nan 8.230 nan 0.000 0.433 288 N N 0.161 118.803 118.700 -0.096 0.000 2.519 288 N HA -0.106 4.633 4.740 -0.002 0.000 0.186 288 N C 1.392 176.865 175.510 -0.061 0.000 1.062 288 N CA 1.121 54.152 53.050 -0.032 0.000 0.910 288 N CB 0.067 38.567 38.487 0.022 0.000 0.958 288 N HN 0.269 nan 8.380 nan 0.000 0.445 289 G N -2.197 106.524 108.800 -0.132 0.000 3.324 289 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.251 289 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.251 289 G C -0.181 174.599 174.900 -0.200 0.000 1.072 289 G CA -0.307 44.708 45.100 -0.142 0.000 0.787 289 G HN 0.331 nan 8.290 nan 0.000 0.537 290 H N 1.243 120.110 119.070 -0.338 0.000 2.580 290 H HA 0.231 4.787 4.556 -0.002 0.000 0.322 290 H C -1.647 173.567 175.328 -0.190 0.000 1.082 290 H CA -1.457 54.385 56.048 -0.343 0.000 1.383 290 H CB 2.448 31.921 29.762 -0.483 0.000 1.450 290 H HN -0.087 nan 8.280 nan 0.000 0.505 291 P HA -0.063 nan 4.420 nan 0.000 0.222 291 P C 0.923 178.254 177.300 0.051 0.000 1.147 291 P CA 0.920 63.962 63.100 -0.096 0.000 0.790 291 P CB 0.454 32.051 31.700 -0.171 0.000 0.780 292 S N -1.408 114.448 115.700 0.261 0.000 2.593 292 S HA 0.082 4.551 4.470 -0.002 0.000 0.217 292 S C 0.711 175.358 174.600 0.079 0.000 0.966 292 S CA 0.118 58.418 58.200 0.167 0.000 0.914 292 S CB -0.058 63.249 63.200 0.179 0.000 0.776 292 S HN -0.075 nan 8.310 nan 0.000 0.523 293 V N 2.012 121.960 119.914 0.057 0.000 2.417 293 V HA 0.379 4.498 4.120 -0.002 0.000 0.291 293 V C 1.054 177.150 176.094 0.003 0.000 1.024 293 V CA -0.718 61.583 62.300 0.001 0.000 0.861 293 V CB 1.745 33.514 31.823 -0.090 0.000 0.985 293 V HN 0.175 nan 8.190 nan 0.000 0.436 294 R N 4.242 124.722 120.500 -0.034 0.000 2.066 294 R HA 0.091 4.430 4.340 -0.002 0.000 0.224 294 R C 0.165 176.554 176.300 0.148 0.000 1.122 294 R CA 1.082 57.195 56.100 0.021 0.000 0.974 294 R CB 0.401 30.698 30.300 -0.004 0.000 0.871 294 R HN 0.799 nan 8.270 nan 0.000 0.435 295 W N -1.377 119.974 121.300 0.084 0.000 3.025 295 W HA 0.560 5.218 4.660 -0.002 0.000 0.343 295 W C -1.923 174.674 176.519 0.129 0.000 1.246 295 W CA -1.005 56.386 57.345 0.076 0.000 1.178 295 W CB 0.884 30.372 29.460 0.046 0.000 1.463 295 W HN -0.353 nan 8.180 nan 0.000 0.578 296 V N 2.440 122.711 119.914 0.594 0.000 2.760 296 V HA 0.553 4.672 4.120 -0.002 0.000 0.309 296 V C -0.435 175.978 176.094 0.532 0.000 1.077 296 V CA -0.943 61.659 62.300 0.503 0.000 0.910 296 V CB 2.001 33.992 31.823 0.279 0.000 1.008 296 V HN 0.469 nan 8.190 nan 0.000 0.424 297 R N 3.042 123.871 120.500 0.548 0.000 2.360 297 R HA 0.595 4.934 4.340 -0.002 0.000 0.318 297 R C -1.767 174.853 176.300 0.533 0.000 0.950 297 R CA -0.587 55.773 56.100 0.434 0.000 0.837 297 R CB 1.744 32.254 30.300 0.350 0.000 1.165 297 R HN 0.776 nan 8.270 nan 0.000 0.458 298 Y N 3.852 124.387 120.300 0.391 0.000 2.390 298 Y HA 0.276 4.825 4.550 -0.002 0.000 0.324 298 Y C -2.198 173.931 175.900 0.382 0.000 1.151 298 Y CA -1.934 56.384 58.100 0.363 0.000 1.053 298 Y CB 2.307 40.938 38.460 0.286 0.000 1.277 298 Y HN 0.336 nan 8.280 nan 0.000 0.432 299 P HA -0.072 nan 4.420 nan 0.000 0.220 299 P C 0.430 177.778 177.300 0.079 0.000 1.148 299 P CA 1.657 64.626 63.100 -0.219 0.000 0.803 299 P CB 0.073 31.622 31.700 -0.251 0.000 0.782 300 Y N -1.555 118.623 120.300 -0.203 0.000 2.532 300 Y HA 0.202 4.751 4.550 -0.002 0.000 0.283 300 Y C 0.512 176.623 175.900 0.350 0.000 1.181 300 Y CA -1.018 57.180 58.100 0.164 0.000 1.256 300 Y CB 0.258 38.787 38.460 0.115 0.000 1.112 300 Y HN -0.131 nan 8.280 nan 0.000 0.521 301 L N 1.399 122.870 121.223 0.413 0.000 2.275 301 L HA 0.318 4.657 4.340 -0.002 0.000 0.288 301 L C -1.784 175.002 176.870 -0.140 0.000 1.046 301 L CA -2.366 52.606 54.840 0.220 0.000 0.805 301 L CB 1.155 43.402 42.059 0.314 0.000 1.193 301 L HN -0.114 nan 8.230 nan 0.000 0.426 302 P HA -0.143 nan 4.420 nan 0.000 0.220 302 P C 0.991 177.969 177.300 -0.538 0.000 1.144 302 P CA 1.292 63.684 63.100 -1.181 0.000 0.800 302 P CB 0.180 31.465 31.700 -0.692 0.000 0.772 303 S N -3.072 112.512 115.700 -0.193 0.000 2.593 303 S HA -0.043 4.426 4.470 -0.002 0.000 0.217 303 S C 0.910 175.527 174.600 0.028 0.000 0.966 303 S CA -0.301 57.865 58.200 -0.056 0.000 0.914 303 S CB -1.150 62.039 63.200 -0.017 0.000 0.776 303 S HN 0.201 nan 8.310 nan 0.000 0.523 304 H N 3.357 122.431 119.070 0.007 0.000 2.928 304 H HA 0.144 4.698 4.556 -0.002 0.000 0.338 304 H C -1.919 173.441 175.328 0.053 0.000 1.047 304 H CA -0.958 55.128 56.048 0.064 0.000 1.435 304 H CB 1.150 30.994 29.762 0.137 0.000 1.428 304 H HN 0.056 nan 8.280 nan 0.000 0.590 305 P HA -0.076 nan 4.420 nan 0.000 0.225 305 P C 0.144 177.548 177.300 0.174 0.000 1.148 305 P CA 1.329 64.442 63.100 0.020 0.000 0.779 305 P CB 0.281 31.908 31.700 -0.121 0.000 0.780 306 Q N -2.671 117.401 119.800 0.453 0.000 2.182 306 Q HA 0.117 4.456 4.340 -0.002 0.000 0.270 306 Q C 0.613 176.699 176.000 0.143 0.000 0.861 306 Q CA -0.438 55.514 55.803 0.248 0.000 1.098 306 Q CB -0.092 28.755 28.738 0.181 0.000 1.188 306 Q HN 0.155 nan 8.270 nan 0.000 0.464 307 Y N 1.694 122.036 120.300 0.070 0.000 2.151 307 Y HA -0.314 4.234 4.550 -0.002 0.000 0.284 307 Y C 1.385 177.233 175.900 -0.088 0.000 1.166 307 Y CA 2.079 60.155 58.100 -0.039 0.000 1.163 307 Y CB 0.266 38.726 38.460 0.000 0.000 0.974 307 Y HN 0.210 nan 8.280 nan 0.000 0.511 308 D N -0.100 120.232 120.400 -0.115 0.000 2.117 308 D HA -0.179 4.460 4.640 -0.002 0.000 0.197 308 D C 2.212 178.394 176.300 -0.195 0.000 0.987 308 D CA 1.416 55.294 54.000 -0.204 0.000 0.829 308 D CB -0.611 40.147 40.800 -0.070 0.000 0.961 308 D HN 0.415 nan 8.370 nan 0.000 0.460 309 L N 0.919 122.068 121.223 -0.124 0.000 2.046 309 L HA -0.084 4.255 4.340 -0.002 0.000 0.208 309 L C 2.108 178.896 176.870 -0.136 0.000 1.077 309 L CA 1.876 56.650 54.840 -0.111 0.000 0.747 309 L CB -0.842 41.172 42.059 -0.075 0.000 0.896 309 L HN -0.018 nan 8.230 nan 0.000 0.432 310 A N -0.627 122.088 122.820 -0.174 0.000 1.908 310 A HA -0.210 4.108 4.320 -0.002 0.000 0.218 310 A C 2.246 179.770 177.584 -0.099 0.000 1.181 310 A CA 1.808 53.763 52.037 -0.137 0.000 0.627 310 A CB -0.543 18.363 19.000 -0.158 0.000 0.818 310 A HN 0.417 nan 8.150 nan 0.000 0.445 311 K N -0.191 120.020 120.400 -0.314 0.000 2.147 311 K HA -0.081 4.238 4.320 -0.002 0.000 0.205 311 K C 2.082 178.600 176.600 -0.137 0.000 1.049 311 K CA 1.239 57.333 56.287 -0.322 0.000 0.936 311 K CB -0.324 31.838 32.500 -0.562 0.000 0.722 311 K HN 0.550 nan 8.250 nan 0.000 0.446 312 R N 0.774 121.197 120.500 -0.129 0.000 2.090 312 R HA -0.109 4.229 4.340 -0.002 0.000 0.228 312 R C 2.204 178.478 176.300 -0.044 0.000 1.110 312 R CA 1.403 57.455 56.100 -0.079 0.000 0.973 312 R CB -0.022 30.230 30.300 -0.081 0.000 0.869 312 R HN 0.437 nan 8.270 nan 0.000 0.440 313 Q N -0.575 119.201 119.800 -0.040 0.000 2.246 313 Q HA 0.229 4.568 4.340 -0.002 0.000 0.222 313 Q C 0.204 176.201 176.000 -0.004 0.000 0.851 313 Q CA 0.048 55.836 55.803 -0.025 0.000 0.945 313 Q CB 0.695 29.409 28.738 -0.040 0.000 1.122 313 Q HN 0.102 nan 8.270 nan 0.000 0.508 314 M N 0.885 120.500 119.600 0.026 0.000 2.602 314 M HA 0.341 4.820 4.480 -0.002 0.000 0.312 314 M C 0.034 176.376 176.300 0.070 0.000 1.181 314 M CA -0.669 54.648 55.300 0.029 0.000 0.910 314 M CB 2.341 34.948 32.600 0.012 0.000 1.723 314 M HN 0.127 nan 8.290 nan 0.000 0.459 315 S N -0.795 114.887 115.700 -0.031 0.000 2.540 315 S HA 0.506 4.975 4.470 -0.002 0.000 0.218 315 S C 0.398 174.828 174.600 -0.284 0.000 0.977 315 S CA 0.061 58.245 58.200 -0.027 0.000 0.918 315 S CB 0.160 63.352 63.200 -0.013 0.000 0.806 315 S HN 0.970 nan 8.310 nan 0.000 0.496 316 G N -0.772 107.640 108.800 -0.646 0.000 2.576 316 G HA2 0.504 4.463 3.960 -0.002 0.000 0.290 316 G HA3 0.504 4.463 3.960 -0.002 0.000 0.290 316 G C 0.317 174.679 174.900 -0.897 0.000 1.442 316 G CA -0.170 44.313 45.100 -1.028 0.000 0.792 316 G HN 0.208 nan 8.290 nan 0.000 0.491 317 G N -1.323 107.049 108.800 -0.713 0.000 2.551 317 G HA2 0.531 4.490 3.960 -0.002 0.000 0.216 317 G HA3 0.531 4.490 3.960 -0.002 0.000 0.216 317 G C 1.097 175.857 174.900 -0.233 0.000 1.137 317 G CA 1.332 46.086 45.100 -0.576 0.000 0.798 317 G HN 2.224 nan 8.290 nan 0.000 0.536 318 G N -1.030 107.764 108.800 -0.011 0.000 2.396 318 G HA2 0.179 4.137 3.960 -0.002 0.000 0.254 318 G HA3 0.179 4.137 3.960 -0.002 0.000 0.254 318 G C 0.466 175.473 174.900 0.178 0.000 1.248 318 G CA 0.575 45.712 45.100 0.061 0.000 1.033 318 G HN 0.962 nan 8.290 nan 0.000 0.502 319 T N -2.553 112.039 114.554 0.063 0.000 3.132 319 T HA 0.574 4.923 4.350 -0.002 0.000 0.274 319 T C 0.202 174.955 174.700 0.089 0.000 1.011 319 T CA 0.734 62.904 62.100 0.117 0.000 0.899 319 T CB 0.314 69.293 68.868 0.185 0.000 1.089 319 T HN 1.356 nan 8.240 nan 0.000 0.543 320 V N 1.286 121.259 119.914 0.098 0.000 2.604 320 V HA 0.698 4.817 4.120 -0.002 0.000 0.305 320 V C -0.624 175.661 176.094 0.320 0.000 1.043 320 V CA -0.955 61.423 62.300 0.130 0.000 0.888 320 V CB 2.043 33.867 31.823 0.001 0.000 0.995 320 V HN 0.218 nan 8.190 nan 0.000 0.429 321 V N 2.936 123.006 119.914 0.260 0.000 2.483 321 V HA 0.513 4.632 4.120 -0.002 0.000 0.297 321 V C -0.001 176.293 176.094 0.334 0.000 1.027 321 V CA -0.286 62.195 62.300 0.301 0.000 0.855 321 V CB 2.075 33.991 31.823 0.155 0.000 0.995 321 V HN 0.961 nan 8.190 nan 0.000 0.424 322 T N 6.225 121.005 114.554 0.377 0.000 2.824 322 T HA 0.824 5.173 4.350 -0.002 0.000 0.280 322 T C -0.619 174.299 174.700 0.364 0.000 0.995 322 T CA -0.211 62.073 62.100 0.308 0.000 1.009 322 T CB 1.035 70.090 68.868 0.312 0.000 0.955 322 T HN 0.618 nan 8.240 nan 0.000 0.452 323 F N -0.184 119.740 119.950 -0.044 0.000 2.685 323 F HA 0.893 5.419 4.527 -0.001 0.000 0.315 323 F C -1.298 174.110 175.800 -0.655 0.000 1.126 323 F CA -1.706 56.108 58.000 -0.311 0.000 0.950 323 F CB 0.954 39.855 39.000 -0.166 0.000 1.360 323 F HN 0.660 nan 8.300 nan 0.000 0.469 324 A N 2.218 124.512 122.820 -0.877 0.000 2.371 324 A HA 0.754 5.073 4.320 -0.002 0.000 0.311 324 A C -1.215 176.153 177.584 -0.360 0.000 1.068 324 A CA -0.913 50.611 52.037 -0.855 0.000 0.744 324 A CB 1.201 19.348 19.000 -1.423 0.000 1.239 324 A HN 0.881 nan 8.150 nan 0.000 0.435 325 L N 1.176 122.284 121.223 -0.191 0.000 2.439 325 L HA 0.192 4.531 4.340 -0.002 0.000 0.269 325 L C 0.116 176.952 176.870 -0.056 0.000 1.179 325 L CA -0.412 54.401 54.840 -0.046 0.000 0.828 325 L CB 0.552 42.607 42.059 -0.006 0.000 1.106 325 L HN 0.676 nan 8.230 nan 0.000 0.467 326 D N 2.554 122.948 120.400 -0.011 0.000 2.517 326 D HA 0.276 4.915 4.640 -0.002 0.000 0.220 326 D C -0.777 175.530 176.300 0.011 0.000 1.158 326 D CA -0.190 53.813 54.000 0.004 0.000 0.992 326 D CB 0.092 40.903 40.800 0.018 0.000 1.058 326 D HN 0.577 nan 8.370 nan 0.000 0.516 327 C N 1.276 120.580 119.300 0.006 0.000 3.241 327 C HA 0.761 5.220 4.460 -0.002 0.000 0.312 327 C C -2.619 172.376 174.990 0.007 0.000 1.350 327 C CA -1.832 57.191 59.018 0.007 0.000 1.415 327 C CB 0.620 28.363 27.740 0.005 0.000 1.770 327 C HN 0.244 nan 8.230 nan 0.000 0.466 328 P HA 0.232 nan 4.420 nan 0.000 0.266 328 P C 0.589 177.890 177.300 0.001 0.000 1.195 328 P CA 0.369 63.472 63.100 0.005 0.000 0.768 328 P CB 0.619 32.320 31.700 0.001 0.000 0.838 329 E N 2.129 122.331 120.200 0.004 0.000 2.204 329 E HA -0.211 4.138 4.350 -0.002 0.000 0.195 329 E C 1.202 177.795 176.600 -0.010 0.000 0.990 329 E CA 1.524 57.925 56.400 0.002 0.000 0.821 329 E CB -0.343 29.362 29.700 0.009 0.000 0.750 329 E HN 0.491 nan 8.360 nan 0.000 0.477 330 D N -0.469 119.923 120.400 -0.013 0.000 2.347 330 D HA -0.106 4.533 4.640 -0.002 0.000 0.215 330 D C 1.463 177.743 176.300 -0.033 0.000 0.976 330 D CA 1.171 55.158 54.000 -0.022 0.000 0.884 330 D CB 0.016 40.805 40.800 -0.017 0.000 0.915 330 D HN 0.281 nan 8.370 nan 0.000 0.526 331 V N -3.954 115.942 119.914 -0.030 0.000 3.477 331 V HA 0.566 4.685 4.120 -0.002 0.000 0.297 331 V C 2.230 178.297 176.094 -0.045 0.000 1.433 331 V CA 0.192 62.468 62.300 -0.039 0.000 1.052 331 V CB 0.026 31.834 31.823 -0.026 0.000 0.895 331 V HN 0.144 nan 8.190 nan 0.000 0.438 332 A N 1.399 124.198 122.820 -0.035 0.000 1.908 332 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 332 A C 2.270 179.832 177.584 -0.038 0.000 1.181 332 A CA 2.453 54.476 52.037 -0.023 0.000 0.627 332 A CB -0.512 18.484 19.000 -0.008 0.000 0.818 332 A HN 0.591 nan 8.150 nan 0.000 0.445 333 K N -0.603 119.742 120.400 -0.092 0.000 2.026 333 K HA -0.235 4.084 4.320 -0.002 0.000 0.208 333 K C 2.329 178.716 176.600 -0.355 0.000 1.048 333 K CA 1.722 57.867 56.287 -0.237 0.000 0.929 333 K CB -0.240 32.070 32.500 -0.318 0.000 0.713 333 K HN 0.637 nan 8.250 nan 0.000 0.439 334 Q N 0.157 119.810 119.800 -0.245 0.000 2.096 334 Q HA -0.180 4.158 4.340 -0.002 0.000 0.204 334 Q C 2.097 178.069 176.000 -0.046 0.000 0.982 334 Q CA 1.340 57.044 55.803 -0.165 0.000 0.850 334 Q CB 0.109 28.785 28.738 -0.103 0.000 0.901 334 Q HN 0.245 nan 8.270 nan 0.000 0.422 335 R N -0.234 120.250 120.500 -0.027 0.000 2.066 335 R HA -0.062 4.277 4.340 -0.002 0.000 0.232 335 R C 2.231 178.561 176.300 0.050 0.000 1.131 335 R CA 1.120 57.230 56.100 0.016 0.000 0.955 335 R CB -0.792 29.515 30.300 0.011 0.000 0.851 335 R HN 0.338 nan 8.270 nan 0.000 0.432 336 A N 0.973 123.824 122.820 0.051 0.000 1.908 336 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 336 A C 1.996 179.677 177.584 0.161 0.000 1.181 336 A CA 1.265 53.361 52.037 0.099 0.000 0.627 336 A CB -0.657 18.430 19.000 0.146 0.000 0.818 336 A HN 0.150 nan 8.150 nan 0.000 0.445 337 F N 0.425 120.282 119.950 -0.155 0.000 2.161 337 F HA -0.123 4.402 4.527 -0.002 0.000 0.300 337 F C 2.407 178.166 175.800 -0.067 0.000 1.089 337 F CA 1.322 59.239 58.000 -0.138 0.000 1.282 337 F CB -0.775 38.140 39.000 -0.142 0.000 1.010 337 F HN 0.384 nan 8.300 nan 0.000 0.485 338 E N -0.315 119.970 120.200 0.141 0.000 2.077 338 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 338 E C 2.397 179.028 176.600 0.051 0.000 0.989 338 E CA 1.500 57.945 56.400 0.075 0.000 0.800 338 E CB -0.372 29.363 29.700 0.058 0.000 0.746 338 E HN 0.164 nan 8.360 nan 0.000 0.452 339 V N 1.179 121.129 119.914 0.061 0.000 2.295 339 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 339 V C 2.290 178.409 176.094 0.041 0.000 1.049 339 V CA 1.370 63.706 62.300 0.061 0.000 1.024 339 V CB -0.375 31.503 31.823 0.091 0.000 0.648 339 V HN 0.186 nan 8.190 nan 0.000 0.447 340 L N 0.113 121.347 121.223 0.018 0.000 2.012 340 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 340 L C 2.080 178.929 176.870 -0.035 0.000 1.073 340 L CA 1.979 56.805 54.840 -0.023 0.000 0.748 340 L CB -0.864 41.139 42.059 -0.094 0.000 0.891 340 L HN 0.334 nan 8.230 nan 0.000 0.431 341 D N -1.127 119.249 120.400 -0.040 0.000 2.348 341 D HA -0.137 4.502 4.640 -0.002 0.000 0.216 341 D C 2.046 178.340 176.300 -0.010 0.000 0.970 341 D CA 0.648 54.627 54.000 -0.035 0.000 0.889 341 D CB 0.071 40.852 40.800 -0.031 0.000 0.912 341 D HN 0.286 nan 8.370 nan 0.000 0.524 342 K N -0.324 120.079 120.400 0.004 0.000 2.379 342 K HA 0.061 4.380 4.320 -0.002 0.000 0.194 342 K C 0.561 177.168 176.600 0.010 0.000 1.031 342 K CA -0.117 56.177 56.287 0.012 0.000 1.037 342 K CB 0.309 32.823 32.500 0.022 0.000 0.824 342 K HN -0.064 nan 8.250 nan 0.000 0.516 343 M N 1.225 120.831 119.600 0.009 0.000 2.250 343 M HA -0.010 4.469 4.480 -0.002 0.000 0.337 343 M C 0.679 176.980 176.300 0.001 0.000 1.161 343 M CA 0.855 56.160 55.300 0.008 0.000 1.088 343 M CB 0.587 33.193 32.600 0.009 0.000 1.639 343 M HN 0.023 nan 8.290 nan 0.000 0.447 344 R N 1.665 122.165 120.500 0.000 0.000 2.469 344 R HA 0.209 4.548 4.340 -0.002 0.000 0.250 344 R C 1.040 177.337 176.300 -0.005 0.000 0.909 344 R CA 0.141 56.239 56.100 -0.003 0.000 1.050 344 R CB 0.131 30.430 30.300 -0.002 0.000 1.256 344 R HN 0.571 nan 8.270 nan 0.000 0.550 345 L N 0.029 121.249 121.223 -0.005 0.000 2.588 345 L HA 0.427 4.766 4.340 -0.002 0.000 0.194 345 L C 0.400 177.267 176.870 -0.005 0.000 1.070 345 L CA 0.638 55.474 54.840 -0.007 0.000 0.852 345 L CB 0.255 42.308 42.059 -0.010 0.000 1.199 345 L HN -0.141 nan 8.230 nan 0.000 0.486 346 I N 1.945 122.515 120.570 -0.001 0.000 2.618 346 I HA 0.002 4.171 4.170 -0.002 0.000 0.284 346 I C -0.270 175.848 176.117 0.002 0.000 1.146 346 I CA 0.067 61.369 61.300 0.004 0.000 1.425 346 I CB 0.136 38.145 38.000 0.015 0.000 1.383 346 I HN 0.210 nan 8.210 nan 0.000 0.562 347 D N 6.791 127.191 120.400 0.000 0.000 2.304 347 D HA 0.321 4.960 4.640 -0.002 0.000 0.247 347 D C 0.059 176.357 176.300 -0.003 0.000 1.089 347 D CA -0.167 53.831 54.000 -0.004 0.000 0.910 347 D CB 1.657 42.454 40.800 -0.004 0.000 1.199 347 D HN 0.283 nan 8.370 nan 0.000 0.426 348 I N 1.536 122.098 120.570 -0.014 0.000 2.363 348 I HA 0.096 4.265 4.170 -0.002 0.000 0.292 348 I C 0.659 176.770 176.117 -0.010 0.000 1.075 348 I CA 0.526 61.814 61.300 -0.020 0.000 1.333 348 I CB 0.436 38.406 38.000 -0.050 0.000 1.415 348 I HN 0.063 nan 8.210 nan 0.000 0.502 349 S N 3.754 119.457 115.700 0.005 0.000 2.565 349 S HA 0.388 4.857 4.470 -0.002 0.000 0.274 349 S C 0.235 174.855 174.600 0.035 0.000 1.144 349 S CA -0.013 58.197 58.200 0.016 0.000 0.849 349 S CB 1.107 64.315 63.200 0.014 0.000 1.103 349 S HN 0.629 nan 8.310 nan 0.000 0.455 350 N N 2.276 121.005 118.700 0.048 0.000 2.336 350 N HA 0.202 4.940 4.740 -0.002 0.000 0.189 350 N C 0.392 175.958 175.510 0.094 0.000 1.113 350 N CA 0.075 53.171 53.050 0.076 0.000 0.858 350 N CB -0.290 38.246 38.487 0.083 0.000 0.970 350 N HN 0.509 nan 8.380 nan 0.000 0.471 351 N N -0.003 118.737 118.700 0.067 0.000 2.379 351 N HA 0.598 5.337 4.740 -0.002 0.000 0.260 351 N C -0.724 174.807 175.510 0.035 0.000 1.254 351 N CA -0.135 52.950 53.050 0.059 0.000 0.958 351 N CB 0.738 39.245 38.487 0.033 0.000 1.208 351 N HN 0.341 nan 8.380 nan 0.000 0.532 352 L N -1.330 119.893 121.223 -0.000 0.000 2.376 352 L HA 0.464 4.803 4.340 -0.002 0.000 0.258 352 L C 0.805 177.564 176.870 -0.184 0.000 1.013 352 L CA -0.964 53.841 54.840 -0.059 0.000 0.822 352 L CB 2.026 44.071 42.059 -0.023 0.000 1.388 352 L HN 0.712 nan 8.230 nan 0.000 0.413 353 G N 0.571 109.157 108.800 -0.357 0.000 2.198 353 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.257 353 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.257 353 G C -0.488 174.179 174.900 -0.389 0.000 1.042 353 G CA 0.193 44.829 45.100 -0.774 0.000 0.791 353 G HN 0.654 nan 8.290 nan 0.000 0.502 354 D N -0.895 119.380 120.400 -0.208 0.000 2.228 354 D HA 0.720 5.359 4.640 -0.002 0.000 0.247 354 D C 1.421 177.669 176.300 -0.086 0.000 0.995 354 D CA 0.159 54.089 54.000 -0.117 0.000 0.903 354 D CB 1.344 42.101 40.800 -0.072 0.000 1.205 354 D HN 0.341 nan 8.370 nan 0.000 0.459 355 A N 3.043 125.823 122.820 -0.067 0.000 2.019 355 A HA -0.098 4.221 4.320 -0.002 0.000 0.219 355 A C 0.939 178.497 177.584 -0.044 0.000 1.164 355 A CA 1.077 53.081 52.037 -0.056 0.000 0.644 355 A CB -0.207 18.756 19.000 -0.061 0.000 0.805 355 A HN 0.477 nan 8.150 nan 0.000 0.449 356 K N 1.469 121.846 120.400 -0.038 0.000 2.297 356 K HA 0.336 4.655 4.320 -0.002 0.000 0.286 356 K C -0.389 176.199 176.600 -0.020 0.000 1.053 356 K CA -0.212 56.060 56.287 -0.026 0.000 0.940 356 K CB 0.887 33.374 32.500 -0.022 0.000 1.019 356 K HN 0.202 nan 8.250 nan 0.000 0.475 357 S N 3.051 118.745 115.700 -0.010 0.000 2.564 357 S HA 0.318 4.787 4.470 -0.002 0.000 0.278 357 S C -0.088 174.515 174.600 0.006 0.000 1.333 357 S CA -0.463 57.737 58.200 0.001 0.000 1.048 357 S CB 0.289 63.494 63.200 0.008 0.000 0.900 357 S HN 0.338 nan 8.310 nan 0.000 0.505 358 L N 2.180 123.412 121.223 0.015 0.000 2.393 358 L HA 0.781 5.120 4.340 -0.002 0.000 0.260 358 L C -0.757 176.135 176.870 0.036 0.000 1.002 358 L CA -0.936 53.916 54.840 0.020 0.000 0.818 358 L CB 1.837 43.905 42.059 0.015 0.000 1.369 358 L HN 0.383 nan 8.230 nan 0.000 0.412 359 V N 0.419 120.353 119.914 0.035 0.000 2.735 359 V HA 0.798 4.917 4.120 -0.002 0.000 0.310 359 V C -0.831 175.285 176.094 0.036 0.000 1.061 359 V CA 0.081 62.408 62.300 0.045 0.000 0.913 359 V CB 2.362 34.215 31.823 0.050 0.000 1.005 359 V HN 0.873 nan 8.190 nan 0.000 0.428 360 T N 3.606 118.187 114.554 0.045 0.000 2.883 360 T HA 0.413 4.761 4.350 -0.002 0.000 0.301 360 T C -1.648 173.097 174.700 0.075 0.000 1.158 360 T CA -0.409 61.724 62.100 0.055 0.000 1.007 360 T CB 1.178 70.085 68.868 0.066 0.000 1.186 360 T HN 0.866 nan 8.240 nan 0.000 0.499 361 H N 4.378 123.444 119.070 -0.005 0.000 2.691 361 H HA 0.314 4.869 4.556 -0.002 0.000 0.281 361 H C -2.153 173.203 175.328 0.046 0.000 1.121 361 H CA -2.164 53.893 56.048 0.016 0.000 1.254 361 H CB 1.714 31.517 29.762 0.068 0.000 1.390 361 H HN 0.335 nan 8.280 nan 0.000 0.491 362 P HA -0.143 nan 4.420 nan 0.000 0.216 362 P C 1.335 178.587 177.300 -0.079 0.000 1.150 362 P CA 1.673 64.726 63.100 -0.078 0.000 0.843 362 P CB 0.183 31.806 31.700 -0.129 0.000 0.787 363 A N -0.723 121.929 122.820 -0.279 0.000 2.070 363 A HA -0.135 4.184 4.320 -0.002 0.000 0.220 363 A C 1.950 179.584 177.584 0.082 0.000 1.159 363 A CA 2.246 54.219 52.037 -0.106 0.000 0.656 363 A CB -1.552 17.357 19.000 -0.151 0.000 0.800 363 A HN 0.374 nan 8.150 nan 0.000 0.453 364 T N -5.010 109.675 114.554 0.218 0.000 3.044 364 T HA 0.231 4.580 4.350 -0.002 0.000 0.260 364 T C 0.990 175.792 174.700 0.170 0.000 1.019 364 T CA 1.018 63.271 62.100 0.255 0.000 0.921 364 T CB 0.081 69.198 68.868 0.413 0.000 1.053 364 T HN 0.540 nan 8.240 nan 0.000 0.533 365 T N -2.372 112.263 114.554 0.134 0.000 2.977 365 T HA 0.390 4.739 4.350 -0.002 0.000 0.152 365 T C 2.295 177.037 174.700 0.070 0.000 0.867 365 T CA 0.887 63.042 62.100 0.091 0.000 0.917 365 T CB -0.736 68.186 68.868 0.091 0.000 2.051 365 T HN 0.076 nan 8.240 nan 0.000 0.350 366 T N 1.248 115.860 114.554 0.097 0.000 2.668 366 T HA -0.249 4.100 4.350 -0.002 0.000 0.265 366 T C 1.329 176.062 174.700 0.055 0.000 1.041 366 T CA 2.586 64.760 62.100 0.123 0.000 1.160 366 T CB -1.152 67.875 68.868 0.266 0.000 0.857 366 T HN 0.761 nan 8.240 nan 0.000 0.455 367 H N -0.021 119.027 119.070 -0.036 0.000 2.528 367 H HA 0.567 5.122 4.556 -0.001 0.000 0.256 367 H C 1.924 177.223 175.328 -0.049 0.000 1.204 367 H CA 0.261 56.274 56.048 -0.059 0.000 0.955 367 H CB 0.017 29.742 29.762 -0.062 0.000 1.817 367 H HN 0.496 nan 8.280 nan 0.000 0.579 368 R N 0.905 121.422 120.500 0.030 0.000 2.066 368 R HA 0.171 4.510 4.340 -0.002 0.000 0.232 368 R C 1.736 178.031 176.300 -0.009 0.000 1.131 368 R CA 1.286 57.400 56.100 0.022 0.000 0.955 368 R CB -1.065 29.249 30.300 0.023 0.000 0.851 368 R HN 0.364 nan 8.270 nan 0.000 0.432 369 A N -0.277 122.515 122.820 -0.047 0.000 2.958 369 A HA 0.505 4.824 4.320 -0.002 0.000 0.247 369 A C 1.350 178.887 177.584 -0.079 0.000 1.679 369 A CA 0.333 52.336 52.037 -0.056 0.000 1.345 369 A CB -0.415 18.549 19.000 -0.061 0.000 1.013 369 A HN 0.594 nan 8.150 nan 0.000 0.641 370 M N -0.775 118.791 119.600 -0.058 0.000 2.180 370 M HA 0.277 4.756 4.480 -0.002 0.000 0.266 370 M C 0.912 177.185 176.300 -0.045 0.000 1.200 370 M CA 1.008 56.264 55.300 -0.073 0.000 1.101 370 M CB 0.822 33.390 32.600 -0.053 0.000 1.769 370 M HN 0.806 nan 8.290 nan 0.000 0.609 371 G N 1.463 110.249 108.800 -0.023 0.000 2.755 371 G HA2 -0.166 3.792 3.960 -0.002 0.000 0.686 371 G HA3 -0.166 3.792 3.960 -0.002 0.000 0.686 371 G C -2.490 172.401 174.900 -0.014 0.000 1.427 371 G CA -0.823 44.267 45.100 -0.015 0.000 0.873 371 G HN 0.113 nan 8.290 nan 0.000 0.580 372 P HA -0.047 nan 4.420 nan 0.000 0.216 372 P C 2.112 179.403 177.300 -0.016 0.000 1.154 372 P CA 3.265 66.359 63.100 -0.010 0.000 0.865 372 P CB -0.086 31.608 31.700 -0.008 0.000 0.789 373 E N -0.237 119.952 120.200 -0.018 0.000 2.038 373 E HA -0.146 4.203 4.350 -0.002 0.000 0.195 373 E C 2.393 178.974 176.600 -0.031 0.000 1.000 373 E CA 1.730 58.117 56.400 -0.022 0.000 0.803 373 E CB -2.109 27.578 29.700 -0.021 0.000 0.750 373 E HN 0.348 nan 8.360 nan 0.000 0.448 374 G N -0.184 108.592 108.800 -0.040 0.000 2.443 374 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.219 374 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.219 374 G C 1.956 176.827 174.900 -0.049 0.000 1.131 374 G CA 0.783 45.848 45.100 -0.058 0.000 0.775 374 G HN 0.430 nan 8.290 nan 0.000 0.547 375 R N 0.286 120.766 120.500 -0.033 0.000 2.090 375 R HA 0.127 4.466 4.340 -0.002 0.000 0.228 375 R C 3.007 179.287 176.300 -0.032 0.000 1.110 375 R CA 0.891 56.972 56.100 -0.032 0.000 0.973 375 R CB -0.276 30.008 30.300 -0.026 0.000 0.869 375 R HN 0.317 nan 8.270 nan 0.000 0.440 376 A N 1.437 124.242 122.820 -0.025 0.000 1.940 376 A HA -0.140 4.179 4.320 -0.002 0.000 0.219 376 A C 2.338 179.905 177.584 -0.028 0.000 1.176 376 A CA 1.723 53.748 52.037 -0.020 0.000 0.631 376 A CB -0.551 18.440 19.000 -0.016 0.000 0.814 376 A HN 0.388 nan 8.150 nan 0.000 0.446 377 A N 0.206 123.004 122.820 -0.035 0.000 2.019 377 A HA -0.014 4.305 4.320 -0.002 0.000 0.219 377 A C 1.903 179.458 177.584 -0.047 0.000 1.164 377 A CA 1.468 53.480 52.037 -0.041 0.000 0.644 377 A CB -0.687 18.285 19.000 -0.046 0.000 0.805 377 A HN 1.051 nan 8.150 nan 0.000 0.449 378 I N -5.730 114.810 120.570 -0.050 0.000 4.018 378 I HA 0.520 4.689 4.170 -0.002 0.000 0.337 378 I C 1.066 177.146 176.117 -0.062 0.000 1.327 378 I CA 0.430 61.696 61.300 -0.057 0.000 1.100 378 I CB 0.127 38.094 38.000 -0.055 0.000 1.025 378 I HN 0.292 nan 8.210 nan 0.000 0.396 379 G N 2.742 111.515 108.800 -0.045 0.000 2.149 379 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.235 379 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.235 379 G C -0.283 174.639 174.900 0.036 0.000 1.018 379 G CA 0.218 45.305 45.100 -0.022 0.000 0.728 379 G HN 0.386 nan 8.290 nan 0.000 0.508 380 L N 2.155 123.379 121.223 0.002 0.000 2.397 380 L HA 0.714 5.053 4.340 -0.002 0.000 0.263 380 L C 1.030 177.894 176.870 -0.010 0.000 1.136 380 L CA -0.136 54.700 54.840 -0.007 0.000 1.019 380 L CB 0.028 42.023 42.059 -0.107 0.000 1.352 380 L HN 0.348 nan 8.230 nan 0.000 0.420 381 G N 1.738 110.558 108.800 0.034 0.000 2.621 381 G HA2 0.119 4.078 3.960 -0.002 0.000 0.271 381 G HA3 0.119 4.078 3.960 -0.002 0.000 0.271 381 G C 0.323 175.210 174.900 -0.021 0.000 1.236 381 G CA -0.374 44.735 45.100 0.016 0.000 0.958 381 G HN 0.562 nan 8.290 nan 0.000 0.512 382 D N -0.165 120.241 120.400 0.009 0.000 2.350 382 D HA -0.042 4.597 4.640 -0.002 0.000 0.216 382 D C 2.169 178.541 176.300 0.120 0.000 0.968 382 D CA 1.065 55.108 54.000 0.071 0.000 0.894 382 D CB 0.022 40.853 40.800 0.051 0.000 0.909 382 D HN 0.421 nan 8.370 nan 0.000 0.520 383 G N -0.067 108.739 108.800 0.010 0.000 3.189 383 G HA2 0.149 4.108 3.960 -0.002 0.000 0.225 383 G HA3 0.149 4.108 3.960 -0.002 0.000 0.225 383 G C 0.501 175.299 174.900 -0.170 0.000 1.159 383 G CA -0.164 44.912 45.100 -0.040 0.000 0.763 383 G HN 0.057 nan 8.290 nan 0.000 0.549 384 V N 1.164 120.958 119.914 -0.200 0.000 2.498 384 V HA 0.423 4.542 4.120 -0.002 0.000 0.279 384 V C -0.200 175.674 176.094 -0.367 0.000 1.048 384 V CA -0.418 61.682 62.300 -0.334 0.000 0.967 384 V CB 1.590 33.290 31.823 -0.204 0.000 0.988 384 V HN -0.049 nan 8.190 nan 0.000 0.473 385 V N 5.794 125.353 119.914 -0.591 0.000 2.656 385 V HA 0.554 4.673 4.120 -0.002 0.000 0.307 385 V C -0.115 175.723 176.094 -0.426 0.000 1.051 385 V CA -0.855 61.118 62.300 -0.544 0.000 0.893 385 V CB 2.095 33.448 31.823 -0.783 0.000 0.999 385 V HN 0.848 nan 8.190 nan 0.000 0.426 386 R N 3.976 124.394 120.500 -0.137 0.000 2.387 386 R HA 0.724 5.063 4.340 -0.002 0.000 0.314 386 R C -1.467 174.885 176.300 0.086 0.000 0.958 386 R CA -0.562 55.551 56.100 0.021 0.000 0.846 386 R CB 1.343 31.680 30.300 0.062 0.000 1.147 386 R HN 0.702 nan 8.270 nan 0.000 0.447 387 I N 2.153 122.815 120.570 0.153 0.000 2.406 387 I HA 0.176 4.345 4.170 -0.002 0.000 0.290 387 I C -0.130 176.052 176.117 0.107 0.000 0.999 387 I CA -0.549 60.833 61.300 0.138 0.000 1.124 387 I CB 2.126 40.230 38.000 0.174 0.000 1.289 387 I HN 0.465 nan 8.210 nan 0.000 0.441 388 S N 5.786 121.529 115.700 0.072 0.000 2.422 388 S HA 0.486 4.955 4.470 -0.002 0.000 0.308 388 S C -0.513 174.108 174.600 0.034 0.000 1.097 388 S CA -0.542 57.685 58.200 0.044 0.000 1.099 388 S CB 0.679 63.891 63.200 0.020 0.000 0.976 388 S HN 0.322 nan 8.310 nan 0.000 0.471 389 V N 5.870 125.808 119.914 0.040 0.000 2.432 389 V HA 0.571 4.690 4.120 -0.002 0.000 0.275 389 V C 1.231 177.349 176.094 0.040 0.000 1.043 389 V CA -0.046 62.278 62.300 0.040 0.000 0.925 389 V CB 0.891 32.740 31.823 0.044 0.000 0.985 389 V HN 0.981 nan 8.190 nan 0.000 0.466 390 G N 3.293 112.110 108.800 0.028 0.000 3.075 390 G HA2 0.480 4.439 3.960 -0.002 0.000 0.156 390 G HA3 0.480 4.439 3.960 -0.002 0.000 0.156 390 G C 0.270 175.186 174.900 0.028 0.000 1.403 390 G CA -0.549 44.558 45.100 0.012 0.000 1.033 390 G HN 0.568 nan 8.290 nan 0.000 0.589 391 L N 0.247 121.449 121.223 -0.035 0.000 2.808 391 L HA 0.306 4.645 4.340 -0.002 0.000 0.246 391 L C 0.103 176.917 176.870 -0.094 0.000 1.153 391 L CA -0.098 54.657 54.840 -0.142 0.000 0.956 391 L CB 0.275 42.189 42.059 -0.241 0.000 1.270 391 L HN 0.304 nan 8.230 nan 0.000 0.528 392 E N 0.437 120.628 120.200 -0.015 0.000 2.408 392 E HA -0.006 4.343 4.350 -0.002 0.000 0.259 392 E C -0.228 176.404 176.600 0.053 0.000 1.110 392 E CA -0.198 56.203 56.400 0.002 0.000 0.929 392 E CB 0.378 30.076 29.700 -0.003 0.000 0.971 392 E HN -0.001 nan 8.360 nan 0.000 0.438 393 D N 0.288 120.710 120.400 0.037 0.000 2.531 393 D HA -0.060 4.579 4.640 -0.002 0.000 0.239 393 D C 0.353 176.663 176.300 0.017 0.000 1.144 393 D CA 0.486 54.513 54.000 0.044 0.000 0.869 393 D CB 0.623 41.432 40.800 0.015 0.000 1.160 393 D HN 0.332 nan 8.370 nan 0.000 0.484 394 T N 2.736 117.298 114.554 0.013 0.000 2.737 394 T HA -0.184 4.165 4.350 -0.002 0.000 0.269 394 T C 1.059 175.711 174.700 -0.080 0.000 1.040 394 T CA 1.255 63.334 62.100 -0.035 0.000 1.142 394 T CB -0.099 68.735 68.868 -0.058 0.000 0.861 394 T HN 0.519 nan 8.240 nan 0.000 0.456 395 D N 0.972 121.328 120.400 -0.073 0.000 2.224 395 D HA -0.056 4.583 4.640 -0.002 0.000 0.205 395 D C 1.743 177.986 176.300 -0.095 0.000 0.965 395 D CA 0.715 54.655 54.000 -0.100 0.000 0.852 395 D CB -0.241 40.514 40.800 -0.073 0.000 0.947 395 D HN 0.326 nan 8.370 nan 0.000 0.494 396 D N 0.501 120.864 120.400 -0.062 0.000 2.144 396 D HA -0.049 4.590 4.640 -0.002 0.000 0.200 396 D C 2.372 178.635 176.300 -0.063 0.000 0.978 396 D CA 0.320 54.289 54.000 -0.051 0.000 0.833 396 D CB -0.062 40.720 40.800 -0.029 0.000 0.961 396 D HN 0.244 nan 8.370 nan 0.000 0.470 397 L N 0.350 121.532 121.223 -0.068 0.000 2.044 397 L HA -0.064 4.275 4.340 -0.002 0.000 0.205 397 L C 2.533 179.327 176.870 -0.126 0.000 1.075 397 L CA 0.614 55.411 54.840 -0.071 0.000 0.747 397 L CB -0.248 41.781 42.059 -0.051 0.000 0.903 397 L HN -0.019 nan 8.230 nan 0.000 0.435 398 I N 0.065 120.506 120.570 -0.215 0.000 2.208 398 I HA -0.321 3.848 4.170 -0.002 0.000 0.245 398 I C 2.801 178.729 176.117 -0.315 0.000 1.097 398 I CA 1.213 62.262 61.300 -0.417 0.000 1.363 398 I CB -0.463 37.145 38.000 -0.653 0.000 1.051 398 I HN 0.233 nan 8.210 nan 0.000 0.413 399 A N 0.327 123.033 122.820 -0.190 0.000 1.902 399 A HA -0.298 4.021 4.320 -0.002 0.000 0.217 399 A C 2.010 179.561 177.584 -0.055 0.000 1.181 399 A CA 2.314 54.289 52.037 -0.104 0.000 0.623 399 A CB -0.677 18.281 19.000 -0.070 0.000 0.818 399 A HN 0.408 nan 8.150 nan 0.000 0.443 400 D N -0.186 120.183 120.400 -0.052 0.000 2.117 400 D HA -0.106 4.533 4.640 -0.002 0.000 0.197 400 D C 1.738 178.034 176.300 -0.007 0.000 0.987 400 D CA 1.348 55.335 54.000 -0.022 0.000 0.829 400 D CB -0.220 40.569 40.800 -0.019 0.000 0.961 400 D HN 0.484 nan 8.370 nan 0.000 0.460 401 I N 0.066 120.624 120.570 -0.021 0.000 2.252 401 I HA -0.197 3.972 4.170 -0.002 0.000 0.245 401 I C 2.018 178.154 176.117 0.032 0.000 1.102 401 I CA 1.188 62.491 61.300 0.005 0.000 1.385 401 I CB -0.227 37.770 38.000 -0.006 0.000 1.064 401 I HN 0.010 nan 8.210 nan 0.000 0.414 402 D N 0.793 121.237 120.400 0.073 0.000 2.117 402 D HA -0.229 4.410 4.640 -0.002 0.000 0.197 402 D C 2.327 178.698 176.300 0.120 0.000 0.987 402 D CA 1.269 55.379 54.000 0.183 0.000 0.829 402 D CB -0.022 40.934 40.800 0.261 0.000 0.961 402 D HN 0.066 nan 8.370 nan 0.000 0.460 403 R N -0.201 120.340 120.500 0.068 0.000 2.081 403 R HA -0.085 4.253 4.340 -0.002 0.000 0.235 403 R C 2.100 178.428 176.300 0.047 0.000 1.131 403 R CA 1.405 57.537 56.100 0.053 0.000 0.960 403 R CB -0.288 30.030 30.300 0.031 0.000 0.856 403 R HN 0.189 nan 8.270 nan 0.000 0.436 404 A N 0.762 123.604 122.820 0.037 0.000 1.969 404 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 404 A C 2.106 179.714 177.584 0.040 0.000 1.169 404 A CA 1.036 53.096 52.037 0.037 0.000 0.635 404 A CB -0.344 18.679 19.000 0.039 0.000 0.810 404 A HN 0.353 nan 8.150 nan 0.000 0.445 405 L N -0.524 120.712 121.223 0.022 0.000 2.313 405 L HA 0.014 4.353 4.340 -0.002 0.000 0.214 405 L C 0.815 177.725 176.870 0.066 0.000 1.119 405 L CA 0.281 55.122 54.840 0.001 0.000 0.809 405 L CB -0.090 41.852 42.059 -0.196 0.000 0.933 405 L HN 0.244 nan 8.230 nan 0.000 0.449 406 S N 0.000 115.753 115.700 0.088 0.000 2.498 406 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 406 S CA 0.000 58.259 58.200 0.098 0.000 1.107 406 S CB 0.000 63.276 63.200 0.127 0.000 0.593 406 S HN 0.000 nan 8.310 nan 0.000 0.517