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 3b6u_1_B DATA FIRST_RESID 2 DATA SEQUENCE YFQXXSESVR VVVRCRPMNG KEKAASYDKV VDVDVKLGQV SVKNPKGTAH DATA SEQUENCE EMPKTFTFDA VYDWNAKQFE LYDETFRPLV DSVLQGFNGT IFAYGQTGTG DATA SEQUENCE KTYTMEGIRG DPEKRGVIPN SFDHIFTHIS RSQNQQYLVR ASYLEIYQEE DATA SEQUENCE IRDLLSKDQT KRLELKERPD TGVYVKDLSS FVTKSVKEIE HVMNVGNQNR DATA SEQUENCE SVGATNMNEH SSRSHAIFVI TIECSEVGLD GENHIRVGKL NLVDLAGSER DATA SEQUENCE QXXXXXXXXX XXXATKINLS LSALGNVISA LVDGKSTHIP YRDSKLTRLL DATA SEQUENCE QDSLGGNAKT VMVANVGPAS YNVEETLTTL RYANRAKNIK NKPRVNEDPK DATA SEQUENCE DALLREF 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.652 175.900 -0.413 0.000 1.272 2 Y CA 0.000 58.009 58.100 -0.152 0.000 1.940 2 Y CB 0.000 38.423 38.460 -0.062 0.000 1.050 3 F N 2.978 122.936 119.950 0.013 0.000 2.499 3 F HA 0.546 5.073 4.527 -0.000 0.000 0.333 3 F C 0.384 176.193 175.800 0.016 0.000 1.138 3 F CA -1.043 56.966 58.000 0.015 0.000 0.945 3 F CB 2.150 41.160 39.000 0.017 0.000 1.181 3 F HN 0.778 nan 8.300 nan 0.000 0.435 8 E N 0.579 120.795 120.200 0.025 0.000 2.388 8 E HA 0.519 4.869 4.350 -0.000 0.000 0.289 8 E C -1.161 175.450 176.600 0.018 0.000 0.944 8 E CA -0.570 55.835 56.400 0.009 0.000 0.792 8 E CB 1.928 31.616 29.700 -0.020 0.000 1.239 8 E HN 0.766 nan 8.360 nan 0.000 0.412 9 S N 2.470 118.180 115.700 0.018 0.000 2.576 9 S HA 0.189 4.658 4.470 -0.000 0.000 0.276 9 S C 0.108 174.727 174.600 0.032 0.000 1.339 9 S CA -0.527 57.690 58.200 0.028 0.000 1.039 9 S CB 0.695 63.910 63.200 0.025 0.000 0.902 9 S HN 0.421 nan 8.310 nan 0.000 0.516 10 V N 5.628 125.573 119.914 0.052 0.000 2.557 10 V HA 0.071 4.191 4.120 -0.000 0.000 0.301 10 V C 0.856 176.977 176.094 0.045 0.000 1.026 10 V CA 0.048 62.385 62.300 0.062 0.000 1.137 10 V CB 0.107 31.990 31.823 0.099 0.000 0.917 10 V HN 0.789 nan 8.190 nan 0.000 0.484 11 R N 3.624 124.140 120.500 0.026 0.000 2.308 11 R HA 0.583 4.923 4.340 -0.000 0.000 0.305 11 R C -0.441 175.863 176.300 0.007 0.000 1.053 11 R CA -0.559 55.553 56.100 0.019 0.000 0.957 11 R CB 1.393 31.695 30.300 0.003 0.000 1.022 11 R HN 0.565 nan 8.270 nan 0.000 0.461 12 V N 2.933 122.872 119.914 0.041 0.000 2.531 12 V HA 0.635 4.755 4.120 -0.000 0.000 0.301 12 V C -0.063 176.046 176.094 0.025 0.000 1.034 12 V CA -0.717 61.597 62.300 0.023 0.000 0.865 12 V CB 1.905 33.799 31.823 0.117 0.000 0.995 12 V HN 0.786 nan 8.190 nan 0.000 0.424 13 V N 2.989 122.853 119.914 -0.083 0.000 2.914 13 V HA 0.888 5.008 4.120 -0.000 0.000 0.314 13 V C -0.792 175.165 176.094 -0.227 0.000 1.084 13 V CA -0.759 61.495 62.300 -0.077 0.000 0.963 13 V CB 2.153 34.032 31.823 0.093 0.000 1.025 13 V HN 0.481 nan 8.190 nan 0.000 0.432 14 V N 3.411 123.177 119.914 -0.247 0.000 2.555 14 V HA 0.664 4.783 4.120 -0.000 0.000 0.302 14 V C -0.069 176.035 176.094 0.017 0.000 1.038 14 V CA -0.626 61.527 62.300 -0.245 0.000 0.887 14 V CB 1.779 33.333 31.823 -0.448 0.000 0.991 14 V HN 1.046 nan 8.190 nan 0.000 0.434 15 R N 2.916 123.442 120.500 0.045 0.000 2.476 15 R HA 0.584 4.924 4.340 -0.000 0.000 0.305 15 R C -1.315 175.040 176.300 0.092 0.000 0.965 15 R CA -0.328 55.844 56.100 0.120 0.000 0.867 15 R CB 1.397 31.761 30.300 0.106 0.000 1.176 15 R HN 0.783 nan 8.270 nan 0.000 0.447 16 C N 6.136 125.506 119.300 0.116 0.000 2.281 16 C HA 0.518 4.978 4.460 -0.000 0.000 0.325 16 C C 0.380 175.461 174.990 0.152 0.000 1.282 16 C CA -0.738 58.351 59.018 0.118 0.000 1.640 16 C CB 0.076 27.892 27.740 0.126 0.000 2.288 16 C HN 0.994 nan 8.230 nan 0.000 0.507 17 R N 5.480 126.053 120.500 0.121 0.000 2.583 17 R HA 0.630 4.970 4.340 -0.000 0.000 0.268 17 R C -2.742 173.649 176.300 0.151 0.000 1.101 17 R CA -1.077 55.094 56.100 0.118 0.000 1.180 17 R CB -0.359 29.970 30.300 0.048 0.000 1.128 17 R HN 0.390 nan 8.270 nan 0.000 0.568 18 P HA -0.062 nan 4.420 nan 0.000 0.269 18 P C -0.607 176.695 177.300 0.002 0.000 1.209 18 P CA -0.192 62.973 63.100 0.109 0.000 0.776 18 P CB 0.437 32.219 31.700 0.138 0.000 0.876 19 M N 3.483 123.038 119.600 -0.075 0.000 2.252 19 M HA 0.041 4.521 4.480 -0.000 0.000 0.348 19 M C 0.391 176.662 176.300 -0.048 0.000 1.334 19 M CA 0.413 55.682 55.300 -0.051 0.000 1.071 19 M CB -0.428 32.122 32.600 -0.084 0.000 1.763 19 M HN 0.299 nan 8.290 nan 0.000 0.452 20 N N 3.267 121.957 118.700 -0.016 0.000 2.447 20 N HA 0.477 5.217 4.740 -0.000 0.000 0.271 20 N C 0.852 176.341 175.510 -0.035 0.000 1.226 20 N CA -0.210 52.825 53.050 -0.024 0.000 0.980 20 N CB 0.079 38.559 38.487 -0.012 0.000 1.206 20 N HN 0.614 nan 8.380 nan 0.000 0.558 21 G N -0.532 108.244 108.800 -0.040 0.000 2.432 21 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 21 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 21 G C 1.274 176.134 174.900 -0.068 0.000 1.135 21 G CA 0.569 45.638 45.100 -0.052 0.000 0.767 21 G HN 0.643 nan 8.290 nan 0.000 0.550 22 K N 0.199 120.565 120.400 -0.057 0.000 2.025 22 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 22 K C 2.480 178.997 176.600 -0.138 0.000 1.049 22 K CA 1.266 57.504 56.287 -0.081 0.000 0.933 22 K CB -0.081 32.393 32.500 -0.043 0.000 0.714 22 K HN 0.372 nan 8.250 nan 0.000 0.438 23 E N 0.363 120.527 120.200 -0.061 0.000 2.077 23 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 23 E C 1.946 178.437 176.600 -0.182 0.000 0.989 23 E CA 1.398 57.775 56.400 -0.039 0.000 0.800 23 E CB 0.084 29.897 29.700 0.188 0.000 0.746 23 E HN 0.215 nan 8.360 nan 0.000 0.452 24 K N 0.531 120.862 120.400 -0.115 0.000 2.026 24 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 24 K C 2.245 178.747 176.600 -0.163 0.000 1.048 24 K CA 1.128 57.344 56.287 -0.119 0.000 0.929 24 K CB -0.194 32.252 32.500 -0.090 0.000 0.713 24 K HN 0.058 nan 8.250 nan 0.000 0.439 25 A N 1.347 124.069 122.820 -0.165 0.000 1.978 25 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 25 A C 2.179 179.620 177.584 -0.239 0.000 1.170 25 A CA 1.897 53.834 52.037 -0.166 0.000 0.636 25 A CB -0.575 18.344 19.000 -0.134 0.000 0.810 25 A HN 0.356 nan 8.150 nan 0.000 0.448 26 A N -1.580 121.000 122.820 -0.400 0.000 2.238 26 A HA 0.397 4.717 4.320 -0.000 0.000 0.208 26 A C 1.153 178.416 177.584 -0.535 0.000 1.177 26 A CA 0.926 52.614 52.037 -0.583 0.000 0.804 26 A CB -0.655 17.711 19.000 -1.057 0.000 0.823 26 A HN 0.928 nan 8.150 nan 0.000 0.482 27 S N -1.319 114.177 115.700 -0.340 0.000 3.641 27 S HA -0.161 4.309 4.470 -0.000 0.000 0.346 27 S C -0.292 174.271 174.600 -0.062 0.000 1.074 27 S CA 0.643 58.745 58.200 -0.164 0.000 1.026 27 S CB -2.024 61.115 63.200 -0.101 0.000 0.908 27 S HN 0.591 nan 8.310 nan 0.000 0.479 28 Y N 1.954 122.236 120.300 -0.029 0.000 2.397 28 Y HA 0.330 4.880 4.550 -0.000 0.000 0.335 28 Y C 1.127 177.024 175.900 -0.005 0.000 1.213 28 Y CA -1.318 56.780 58.100 -0.003 0.000 1.391 28 Y CB 0.388 38.856 38.460 0.013 0.000 1.293 28 Y HN 0.171 nan 8.280 nan 0.000 0.557 29 D N 1.269 121.780 120.400 0.186 0.000 2.283 29 D HA 0.107 4.747 4.640 -0.000 0.000 0.248 29 D C -0.276 176.070 176.300 0.076 0.000 1.072 29 D CA -0.601 53.454 54.000 0.092 0.000 0.929 29 D CB 1.095 41.934 40.800 0.066 0.000 1.182 29 D HN 0.364 nan 8.370 nan 0.000 0.433 30 K N 1.079 121.503 120.400 0.039 0.000 2.310 30 K HA 0.173 4.493 4.320 -0.000 0.000 0.290 30 K C 0.715 177.336 176.600 0.034 0.000 1.077 30 K CA -0.308 55.994 56.287 0.026 0.000 0.922 30 K CB 0.398 32.892 32.500 -0.010 0.000 1.057 30 K HN 0.277 nan 8.250 nan 0.000 0.479 31 V N 1.643 121.582 119.914 0.042 0.000 3.643 31 V HA 0.187 4.307 4.120 -0.000 0.000 0.280 31 V C 0.158 176.290 176.094 0.063 0.000 1.351 31 V CA -0.305 62.023 62.300 0.048 0.000 1.073 31 V CB 0.664 32.513 31.823 0.043 0.000 0.863 31 V HN 0.291 nan 8.190 nan 0.000 0.436 32 V N 2.694 122.647 119.914 0.066 0.000 2.407 32 V HA 0.538 4.658 4.120 -0.000 0.000 0.278 32 V C -0.850 175.299 176.094 0.090 0.000 1.037 32 V CA -0.280 62.072 62.300 0.087 0.000 0.900 32 V CB 1.169 33.044 31.823 0.087 0.000 0.983 32 V HN 0.410 nan 8.190 nan 0.000 0.459 33 D N 3.424 123.885 120.400 0.101 0.000 2.375 33 D HA 0.517 5.157 4.640 -0.000 0.000 0.247 33 D C -0.742 175.626 176.300 0.112 0.000 1.061 33 D CA -0.182 53.879 54.000 0.101 0.000 0.834 33 D CB 2.621 43.470 40.800 0.082 0.000 1.247 33 D HN 0.257 nan 8.370 nan 0.000 0.489 34 V N 1.956 121.940 119.914 0.116 0.000 2.435 34 V HA 0.239 4.359 4.120 -0.000 0.000 0.290 34 V C -0.116 176.020 176.094 0.070 0.000 1.030 34 V CA -0.670 61.689 62.300 0.099 0.000 0.881 34 V CB 2.034 33.916 31.823 0.098 0.000 0.983 34 V HN 0.424 nan 8.190 nan 0.000 0.445 35 D N 3.636 124.067 120.400 0.052 0.000 2.462 35 D HA 0.298 4.938 4.640 -0.000 0.000 0.249 35 D C 0.724 177.019 176.300 -0.008 0.000 1.117 35 D CA -0.229 53.785 54.000 0.025 0.000 0.900 35 D CB 1.849 42.666 40.800 0.028 0.000 1.039 35 D HN 0.212 nan 8.370 nan 0.000 0.516 36 V N 4.440 124.332 119.914 -0.037 0.000 2.343 36 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 36 V C 2.478 178.522 176.094 -0.084 0.000 1.051 36 V CA 1.449 63.692 62.300 -0.094 0.000 1.036 36 V CB -0.280 31.474 31.823 -0.115 0.000 0.654 36 V HN 0.521 nan 8.190 nan 0.000 0.451 37 K N -0.159 120.210 120.400 -0.052 0.000 2.074 37 K HA -0.136 4.183 4.320 -0.000 0.000 0.209 37 K C 1.895 178.472 176.600 -0.038 0.000 1.048 37 K CA 1.424 57.686 56.287 -0.043 0.000 0.926 37 K CB -0.267 32.217 32.500 -0.027 0.000 0.713 37 K HN 0.388 nan 8.250 nan 0.000 0.444 38 L N -0.175 121.032 121.223 -0.026 0.000 2.592 38 L HA 0.103 4.443 4.340 -0.000 0.000 0.227 38 L C 0.838 177.698 176.870 -0.016 0.000 1.127 38 L CA 0.162 54.990 54.840 -0.020 0.000 0.884 38 L CB -0.123 41.929 42.059 -0.011 0.000 1.065 38 L HN 0.394 nan 8.230 nan 0.000 0.457 39 G N 1.215 110.002 108.800 -0.021 0.000 2.323 39 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.292 39 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.292 39 G C 0.025 174.971 174.900 0.077 0.000 1.040 39 G CA 0.222 45.324 45.100 0.004 0.000 0.942 39 G HN 0.484 nan 8.290 nan 0.000 0.506 40 Q N -1.427 118.420 119.800 0.078 0.000 2.377 40 Q HA 0.667 5.007 4.340 -0.000 0.000 0.271 40 Q C -0.546 175.559 176.000 0.175 0.000 1.077 40 Q CA -0.986 54.890 55.803 0.121 0.000 0.820 40 Q CB 3.063 31.834 28.738 0.055 0.000 1.347 40 Q HN 0.218 nan 8.270 nan 0.000 0.444 41 V N 1.009 121.086 119.914 0.272 0.000 2.487 41 V HA 0.459 4.579 4.120 -0.000 0.000 0.298 41 V C -0.547 175.716 176.094 0.281 0.000 1.028 41 V CA -0.633 61.829 62.300 0.270 0.000 0.860 41 V CB 1.719 33.733 31.823 0.318 0.000 0.991 41 V HN 0.709 nan 8.190 nan 0.000 0.427 42 S N 3.521 119.335 115.700 0.190 0.000 2.472 42 S HA 0.805 5.275 4.470 -0.000 0.000 0.303 42 S C -0.900 173.794 174.600 0.157 0.000 1.099 42 S CA -0.445 57.846 58.200 0.150 0.000 1.077 42 S CB 1.579 64.828 63.200 0.081 0.000 1.031 42 S HN 0.526 nan 8.310 nan 0.000 0.487 43 V N 5.707 125.719 119.914 0.164 0.000 2.407 43 V HA 0.442 4.562 4.120 -0.000 0.000 0.291 43 V C -0.288 175.866 176.094 0.100 0.000 1.018 43 V CA -0.882 61.506 62.300 0.147 0.000 0.842 43 V CB 1.526 33.471 31.823 0.203 0.000 0.996 43 V HN 0.838 nan 8.190 nan 0.000 0.426 44 K N 3.040 123.486 120.400 0.077 0.000 2.185 44 K HA 0.287 4.607 4.320 -0.000 0.000 0.271 44 K C 0.300 176.936 176.600 0.060 0.000 1.013 44 K CA -0.514 55.809 56.287 0.060 0.000 0.943 44 K CB 0.745 33.275 32.500 0.050 0.000 0.998 44 K HN 0.653 nan 8.250 nan 0.000 0.468 45 N N 2.488 121.226 118.700 0.063 0.000 2.492 45 N HA 0.010 4.750 4.740 -0.000 0.000 0.262 45 N C -1.901 173.633 175.510 0.040 0.000 1.202 45 N CA -1.270 51.819 53.050 0.066 0.000 0.926 45 N CB 0.977 39.533 38.487 0.115 0.000 1.078 45 N HN 0.246 nan 8.380 nan 0.000 0.454 46 P HA -0.056 nan 4.420 nan 0.000 0.222 46 P C 0.629 177.929 177.300 0.000 0.000 1.147 46 P CA 1.045 64.148 63.100 0.006 0.000 0.790 46 P CB 0.325 32.018 31.700 -0.012 0.000 0.780 47 K N -1.467 118.922 120.400 -0.019 0.000 2.426 47 K HA 0.419 4.739 4.320 -0.000 0.000 0.193 47 K C 1.267 177.892 176.600 0.041 0.000 1.028 47 K CA 0.520 56.798 56.287 -0.013 0.000 1.047 47 K CB -0.639 31.803 32.500 -0.096 0.000 0.821 47 K HN 0.465 nan 8.250 nan 0.000 0.513 48 G N 0.724 109.557 108.800 0.054 0.000 2.693 48 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.226 48 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.226 48 G C 0.904 175.849 174.900 0.076 0.000 1.354 48 G CA 0.208 45.342 45.100 0.057 0.000 0.873 48 G HN 0.488 nan 8.290 nan 0.000 0.562 49 T N -1.767 112.818 114.554 0.051 0.000 3.113 49 T HA 0.353 4.703 4.350 -0.000 0.000 0.263 49 T C 2.406 177.132 174.700 0.042 0.000 1.143 49 T CA 1.786 63.910 62.100 0.040 0.000 1.090 49 T CB -0.134 68.746 68.868 0.021 0.000 0.922 49 T HN 2.045 nan 8.240 nan 0.000 0.521 50 A N 0.383 123.238 122.820 0.058 0.000 2.178 50 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 50 A C 1.988 179.633 177.584 0.102 0.000 1.157 50 A CA 1.705 53.780 52.037 0.064 0.000 0.689 50 A CB -0.684 18.352 19.000 0.060 0.000 0.787 50 A HN 0.772 nan 8.150 nan 0.000 0.465 51 H N -2.118 116.955 119.070 0.005 0.000 2.381 51 H HA 0.446 5.002 4.556 -0.000 0.000 0.252 51 H C 0.181 175.510 175.328 0.002 0.000 0.920 51 H CA 0.851 56.902 56.048 0.004 0.000 1.100 51 H CB 0.541 30.307 29.762 0.007 0.000 1.435 51 H HN 0.396 nan 8.280 nan 0.000 0.454 52 E N 0.103 120.321 120.200 0.031 0.000 2.390 52 E HA 0.276 4.625 4.350 -0.000 0.000 0.280 52 E C -1.027 175.583 176.600 0.017 0.000 0.992 52 E CA -0.901 55.487 56.400 -0.020 0.000 0.790 52 E CB 1.398 31.115 29.700 0.028 0.000 1.248 52 E HN 0.041 nan 8.360 nan 0.000 0.447 53 M N 2.466 122.061 119.600 -0.008 0.000 2.228 53 M HA 0.340 4.820 4.480 -0.000 0.000 0.326 53 M C -2.122 174.178 176.300 0.000 0.000 1.122 53 M CA -2.348 52.949 55.300 -0.006 0.000 1.161 53 M CB -0.705 31.881 32.600 -0.025 0.000 1.437 53 M HN 0.355 nan 8.290 nan 0.000 0.465 54 P HA 0.235 nan 4.420 nan 0.000 0.272 54 P C -1.012 176.271 177.300 -0.028 0.000 1.223 54 P CA -0.161 62.944 63.100 0.009 0.000 0.784 54 P CB 0.430 32.139 31.700 0.016 0.000 0.923 55 K N 0.724 121.112 120.400 -0.021 0.000 2.159 55 K HA 0.575 4.895 4.320 -0.000 0.000 0.266 55 K C -0.278 176.205 176.600 -0.194 0.000 0.975 55 K CA -0.462 55.738 56.287 -0.144 0.000 0.865 55 K CB 1.171 33.621 32.500 -0.083 0.000 1.087 55 K HN 0.350 nan 8.250 nan 0.000 0.446 56 T N 2.485 116.794 114.554 -0.409 0.000 2.861 56 T HA 0.562 4.912 4.350 -0.000 0.000 0.287 56 T C -1.049 173.317 174.700 -0.557 0.000 1.003 56 T CA -0.649 61.285 62.100 -0.276 0.000 0.977 56 T CB 0.473 69.257 68.868 -0.139 0.000 0.996 56 T HN 0.264 nan 8.240 nan 0.000 0.448 57 F N 0.698 120.634 119.950 -0.024 0.000 2.563 57 F HA 0.631 5.157 4.527 -0.000 0.000 0.316 57 F C 0.588 176.215 175.800 -0.287 0.000 1.076 57 F CA -0.884 57.017 58.000 -0.164 0.000 0.921 57 F CB 2.307 41.282 39.000 -0.042 0.000 1.209 57 F HN 0.340 nan 8.300 nan 0.000 0.462 58 T N 2.301 116.625 114.554 -0.384 0.000 2.856 58 T HA 0.720 5.070 4.350 -0.000 0.000 0.283 58 T C -1.179 173.041 174.700 -0.799 0.000 1.008 58 T CA -0.505 61.371 62.100 -0.374 0.000 0.997 58 T CB 1.056 69.805 68.868 -0.199 0.000 0.992 58 T HN 0.256 nan 8.240 nan 0.000 0.454 59 F N 0.028 119.993 119.950 0.025 0.000 2.675 59 F HA 0.398 4.925 4.527 -0.000 0.000 0.324 59 F C 1.313 177.097 175.800 -0.026 0.000 1.106 59 F CA -1.211 56.790 58.000 0.002 0.000 0.970 59 F CB 1.033 40.032 39.000 -0.003 0.000 1.385 59 F HN 0.433 nan 8.300 nan 0.000 0.489 60 D N 0.480 120.994 120.400 0.189 0.000 2.117 60 D HA 0.105 4.745 4.640 -0.000 0.000 0.197 60 D C 0.261 176.572 176.300 0.019 0.000 0.987 60 D CA 1.536 55.578 54.000 0.069 0.000 0.829 60 D CB 0.181 41.014 40.800 0.055 0.000 0.961 60 D HN 0.418 nan 8.370 nan 0.000 0.460 61 A N -0.307 122.522 122.820 0.015 0.000 2.604 61 A HA 0.529 4.849 4.320 -0.000 0.000 0.295 61 A C -0.987 176.483 177.584 -0.190 0.000 1.067 61 A CA -0.666 51.286 52.037 -0.141 0.000 0.683 61 A CB 1.666 20.534 19.000 -0.220 0.000 1.281 61 A HN -0.008 nan 8.150 nan 0.000 0.407 62 V N -1.543 118.149 119.914 -0.370 0.000 2.914 62 V HA 0.934 5.054 4.120 -0.000 0.000 0.314 62 V C -1.477 174.215 176.094 -0.671 0.000 1.084 62 V CA -0.960 61.151 62.300 -0.316 0.000 0.963 62 V CB 1.590 33.377 31.823 -0.059 0.000 1.025 62 V HN 0.881 nan 8.190 nan 0.000 0.432 63 Y N 1.974 122.249 120.300 -0.041 0.000 2.373 63 Y HA 0.646 5.196 4.550 -0.000 0.000 0.336 63 Y C -0.057 175.832 175.900 -0.019 0.000 0.979 63 Y CA -0.752 57.317 58.100 -0.052 0.000 1.080 63 Y CB 1.632 40.051 38.460 -0.069 0.000 1.190 63 Y HN 1.005 nan 8.280 nan 0.000 0.446 64 D N 1.326 121.773 120.400 0.079 0.000 2.506 64 D HA -0.001 4.639 4.640 -0.000 0.000 0.272 64 D C 1.232 177.572 176.300 0.066 0.000 1.214 64 D CA -0.829 53.221 54.000 0.082 0.000 1.067 64 D CB 0.323 41.149 40.800 0.043 0.000 1.117 64 D HN 0.680 nan 8.370 nan 0.000 0.578 65 W N -0.026 121.300 121.300 0.043 0.000 2.387 65 W HA -0.098 4.562 4.660 -0.000 0.000 0.272 65 W C 0.001 176.535 176.519 0.026 0.000 1.224 65 W CA 0.654 58.017 57.345 0.030 0.000 1.210 65 W CB -1.280 28.191 29.460 0.019 0.000 1.125 65 W HN 0.271 nan 8.180 nan 0.000 0.572 66 N N 0.824 119.028 118.700 -0.827 0.000 2.280 66 N HA 0.251 4.991 4.740 -0.000 0.000 0.192 66 N C 0.745 176.056 175.510 -0.331 0.000 1.109 66 N CA -0.007 52.599 53.050 -0.741 0.000 0.855 66 N CB 0.203 38.089 38.487 -1.002 0.000 0.974 66 N HN 0.034 nan 8.380 nan 0.000 0.482 67 A N 1.390 124.101 122.820 -0.183 0.000 2.511 67 A HA 0.089 4.409 4.320 -0.000 0.000 0.242 67 A C 0.160 177.647 177.584 -0.162 0.000 1.069 67 A CA 0.242 52.224 52.037 -0.093 0.000 0.763 67 A CB 0.298 19.332 19.000 0.057 0.000 1.001 67 A HN 0.170 nan 8.150 nan 0.000 0.498 68 K N 2.017 122.247 120.400 -0.284 0.000 2.130 68 K HA 0.201 4.521 4.320 -0.000 0.000 0.268 68 K C 0.595 176.892 176.600 -0.506 0.000 0.983 68 K CA -0.866 55.122 56.287 -0.499 0.000 0.893 68 K CB 1.099 33.023 32.500 -0.961 0.000 1.066 68 K HN 0.726 nan 8.250 nan 0.000 0.450 69 Q N 1.233 120.803 119.800 -0.383 0.000 2.077 69 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 69 Q C 1.904 177.822 176.000 -0.138 0.000 0.989 69 Q CA 2.100 57.779 55.803 -0.206 0.000 0.853 69 Q CB -0.300 28.359 28.738 -0.132 0.000 0.907 69 Q HN 0.725 nan 8.270 nan 0.000 0.418 70 F N 0.291 120.241 119.950 -0.000 0.000 2.325 70 F HA 0.066 4.593 4.527 -0.000 0.000 0.299 70 F C 1.846 177.683 175.800 0.062 0.000 1.090 70 F CA 0.527 58.548 58.000 0.036 0.000 1.392 70 F CB -0.595 38.403 39.000 -0.004 0.000 1.053 70 F HN -0.040 nan 8.300 nan 0.000 0.521 71 E N 0.927 121.021 120.200 -0.176 0.000 2.046 71 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 71 E C 2.124 178.660 176.600 -0.108 0.000 0.982 71 E CA 1.025 57.385 56.400 -0.066 0.000 0.800 71 E CB -0.389 29.231 29.700 -0.134 0.000 0.756 71 E HN 0.359 nan 8.360 nan 0.000 0.449 72 L N 0.664 121.717 121.223 -0.284 0.000 2.021 72 L HA -0.268 4.072 4.340 -0.000 0.000 0.215 72 L C 2.249 178.841 176.870 -0.462 0.000 1.074 72 L CA 1.842 56.323 54.840 -0.598 0.000 0.760 72 L CB -0.691 40.969 42.059 -0.666 0.000 0.889 72 L HN 0.161 nan 8.230 nan 0.000 0.433 73 Y N 0.465 120.672 120.300 -0.154 0.000 2.070 73 Y HA -0.315 4.235 4.550 -0.000 0.000 0.280 73 Y C 2.400 178.295 175.900 -0.009 0.000 1.148 73 Y CA 2.335 60.480 58.100 0.074 0.000 1.125 73 Y CB -0.429 38.123 38.460 0.155 0.000 0.975 73 Y HN 0.328 nan 8.280 nan 0.000 0.492 74 D N -0.237 120.221 120.400 0.098 0.000 2.144 74 D HA -0.177 4.463 4.640 -0.000 0.000 0.199 74 D C 2.074 178.324 176.300 -0.082 0.000 0.984 74 D CA 1.550 55.570 54.000 0.034 0.000 0.834 74 D CB -0.285 40.583 40.800 0.113 0.000 0.955 74 D HN 0.620 nan 8.370 nan 0.000 0.465 75 E N -0.479 119.660 120.200 -0.101 0.000 2.076 75 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 75 E C 1.148 177.649 176.600 -0.164 0.000 0.979 75 E CA 1.079 57.427 56.400 -0.087 0.000 0.807 75 E CB 0.353 30.056 29.700 0.006 0.000 0.761 75 E HN 0.094 nan 8.360 nan 0.000 0.454 76 T N -0.706 113.636 114.554 -0.353 0.000 3.056 76 T HA 0.092 4.441 4.350 -0.000 0.000 0.243 76 T C 1.102 175.558 174.700 -0.407 0.000 0.995 76 T CA 0.035 61.872 62.100 -0.437 0.000 1.091 76 T CB -0.075 68.419 68.868 -0.624 0.000 0.990 76 T HN 0.066 nan 8.240 nan 0.000 0.464 77 F N 1.683 121.432 119.950 -0.334 0.000 2.317 77 F HA 0.394 4.921 4.527 -0.000 0.000 0.293 77 F C 2.368 177.838 175.800 -0.550 0.000 1.085 77 F CA -0.197 57.538 58.000 -0.441 0.000 1.390 77 F CB -0.673 38.019 39.000 -0.514 0.000 1.077 77 F HN -0.034 nan 8.300 nan 0.000 0.517 78 R N 1.027 121.160 120.500 -0.612 0.000 2.113 78 R HA -0.181 4.159 4.340 -0.000 0.000 0.244 78 R C -0.803 175.495 176.300 -0.003 0.000 1.142 78 R CA 2.135 58.058 56.100 -0.295 0.000 0.953 78 R CB -1.517 28.669 30.300 -0.190 0.000 0.860 78 R HN 0.145 nan 8.270 nan 0.000 0.438 79 P HA -0.160 nan 4.420 nan 0.000 0.218 79 P C 1.340 178.636 177.300 -0.005 0.000 1.149 79 P CA 0.743 63.839 63.100 -0.005 0.000 0.817 79 P CB -0.164 31.515 31.700 -0.035 0.000 0.785 80 L N -0.024 121.191 121.223 -0.013 0.000 2.005 80 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 80 L C 2.037 178.911 176.870 0.007 0.000 1.072 80 L CA 2.047 56.885 54.840 -0.004 0.000 0.744 80 L CB -1.231 40.844 42.059 0.028 0.000 0.895 80 L HN -0.114 nan 8.230 nan 0.000 0.433 81 V N 0.524 120.444 119.914 0.009 0.000 2.332 81 V HA -0.286 3.833 4.120 -0.000 0.000 0.248 81 V C 2.398 178.433 176.094 -0.099 0.000 1.055 81 V CA 1.875 64.149 62.300 -0.044 0.000 1.038 81 V CB -0.746 31.055 31.823 -0.037 0.000 0.651 81 V HN 0.399 nan 8.190 nan 0.000 0.450 82 D N 0.288 120.698 120.400 0.017 0.000 2.133 82 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 82 D C 2.438 178.762 176.300 0.041 0.000 0.997 82 D CA 1.901 55.927 54.000 0.043 0.000 0.840 82 D CB -0.204 40.674 40.800 0.131 0.000 0.947 82 D HN 0.427 nan 8.370 nan 0.000 0.452 83 S N -0.316 115.421 115.700 0.062 0.000 2.383 83 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 83 S C 2.284 177.027 174.600 0.238 0.000 1.026 83 S CA 0.432 58.730 58.200 0.163 0.000 0.981 83 S CB -0.012 63.175 63.200 -0.021 0.000 0.818 83 S HN 0.103 nan 8.310 nan 0.000 0.472 84 V N 1.908 121.886 119.914 0.107 0.000 2.453 84 V HA -0.058 4.062 4.120 -0.000 0.000 0.247 84 V C 2.032 178.151 176.094 0.040 0.000 1.048 84 V CA 1.198 63.551 62.300 0.088 0.000 1.049 84 V CB -0.693 31.156 31.823 0.043 0.000 0.672 84 V HN 0.406 nan 8.190 nan 0.000 0.457 85 L N -0.373 120.827 121.223 -0.038 0.000 2.265 85 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 85 L C 2.296 179.193 176.870 0.045 0.000 1.117 85 L CA 1.364 56.153 54.840 -0.084 0.000 0.782 85 L CB -0.353 41.467 42.059 -0.398 0.000 0.914 85 L HN 0.403 nan 8.230 nan 0.000 0.441 86 Q N -0.781 119.066 119.800 0.078 0.000 2.319 86 Q HA 0.154 4.494 4.340 -0.000 0.000 0.202 86 Q C 1.271 177.263 176.000 -0.012 0.000 0.896 86 Q CA 0.498 56.354 55.803 0.088 0.000 0.942 86 Q CB 0.787 29.634 28.738 0.181 0.000 1.083 86 Q HN 0.517 nan 8.270 nan 0.000 0.510 87 G N 0.439 109.236 108.800 -0.004 0.000 2.159 87 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.227 87 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.227 87 G C -0.184 174.626 174.900 -0.149 0.000 0.986 87 G CA -0.480 44.563 45.100 -0.095 0.000 0.651 87 G HN 0.238 nan 8.290 nan 0.000 0.523 88 F N 1.338 121.294 119.950 0.009 0.000 2.371 88 F HA 0.502 5.029 4.527 -0.000 0.000 0.329 88 F C 0.920 176.728 175.800 0.012 0.000 1.107 88 F CA -0.938 57.068 58.000 0.011 0.000 1.137 88 F CB 0.615 39.623 39.000 0.014 0.000 1.214 88 F HN -0.096 nan 8.300 nan 0.000 0.536 89 N N 0.963 119.802 118.700 0.231 0.000 2.520 89 N HA 0.423 5.163 4.740 -0.000 0.000 0.273 89 N C -0.084 175.508 175.510 0.138 0.000 1.155 89 N CA -0.046 53.091 53.050 0.145 0.000 0.967 89 N CB 1.275 39.825 38.487 0.105 0.000 1.092 89 N HN 0.798 nan 8.380 nan 0.000 0.457 90 G N -0.121 108.740 108.800 0.101 0.000 2.682 90 G HA2 0.567 4.526 3.960 -0.000 0.000 0.300 90 G HA3 0.567 4.526 3.960 -0.000 0.000 0.300 90 G C -1.143 173.808 174.900 0.084 0.000 1.391 90 G CA -0.363 44.785 45.100 0.080 0.000 0.990 90 G HN 0.343 nan 8.290 nan 0.000 0.501 91 T N 1.501 116.112 114.554 0.096 0.000 2.881 91 T HA 0.555 4.905 4.350 -0.000 0.000 0.290 91 T C -0.517 174.266 174.700 0.138 0.000 1.000 91 T CA -0.213 61.967 62.100 0.133 0.000 0.978 91 T CB 1.291 70.264 68.868 0.175 0.000 0.997 91 T HN 0.403 nan 8.240 nan 0.000 0.443 92 I N 4.452 125.089 120.570 0.113 0.000 2.418 92 I HA 0.575 4.745 4.170 -0.000 0.000 0.287 92 I C -0.897 175.300 176.117 0.132 0.000 1.008 92 I CA -1.041 60.277 61.300 0.031 0.000 1.104 92 I CB 1.184 39.100 38.000 -0.140 0.000 1.264 92 I HN 0.624 nan 8.210 nan 0.000 0.438 93 F N 4.681 124.648 119.950 0.029 0.000 2.551 93 F HA 0.932 5.459 4.527 -0.000 0.000 0.316 93 F C -0.578 175.269 175.800 0.079 0.000 1.089 93 F CA -1.073 56.959 58.000 0.053 0.000 0.915 93 F CB 1.399 40.446 39.000 0.078 0.000 1.186 93 F HN 0.372 nan 8.300 nan 0.000 0.456 94 A N 3.587 126.545 122.820 0.230 0.000 2.271 94 A HA 0.617 4.936 4.320 -0.000 0.000 0.317 94 A C -2.025 175.742 177.584 0.305 0.000 1.245 94 A CA -0.611 51.523 52.037 0.161 0.000 0.857 94 A CB 0.226 19.279 19.000 0.088 0.000 1.175 94 A HN 0.947 nan 8.150 nan 0.000 0.512 95 Y N 1.960 122.342 120.300 0.136 0.000 2.425 95 Y HA 0.627 5.177 4.550 -0.000 0.000 0.344 95 Y C 0.358 176.304 175.900 0.077 0.000 0.969 95 Y CA 0.688 58.884 58.100 0.160 0.000 1.052 95 Y CB 1.896 40.498 38.460 0.237 0.000 1.215 95 Y HN 1.304 nan 8.280 nan 0.000 0.451 96 G N 4.148 112.789 108.800 -0.264 0.000 2.359 96 G HA2 0.032 3.991 3.960 -0.000 0.000 0.293 96 G HA3 0.032 3.991 3.960 -0.000 0.000 0.293 96 G C -1.973 172.831 174.900 -0.160 0.000 1.300 96 G CA -1.156 43.867 45.100 -0.129 0.000 0.888 96 G HN 0.751 nan 8.290 nan 0.000 0.541 97 Q N -0.040 119.717 119.800 -0.070 0.000 2.373 97 Q HA 0.455 4.795 4.340 -0.000 0.000 0.255 97 Q C 0.352 176.329 176.000 -0.039 0.000 0.980 97 Q CA 0.055 55.822 55.803 -0.059 0.000 0.882 97 Q CB 0.355 29.079 28.738 -0.022 0.000 1.249 97 Q HN 0.567 nan 8.270 nan 0.000 0.438 98 T N 2.539 117.069 114.554 -0.039 0.000 2.891 98 T HA 0.158 4.508 4.350 -0.000 0.000 0.296 98 T C 0.940 175.643 174.700 0.005 0.000 1.025 98 T CA 1.116 63.205 62.100 -0.019 0.000 1.149 98 T CB 0.018 68.875 68.868 -0.018 0.000 1.007 98 T HN 0.959 nan 8.240 nan 0.000 0.528 99 G N 2.522 111.330 108.800 0.013 0.000 2.176 99 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.253 99 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.253 99 G C 0.994 175.909 174.900 0.025 0.000 0.979 99 G CA 0.843 45.956 45.100 0.022 0.000 0.641 99 G HN 1.007 nan 8.290 nan 0.000 0.530 100 T N -2.682 111.889 114.554 0.027 0.000 3.054 100 T HA 0.450 4.800 4.350 -0.000 0.000 0.259 100 T C 2.038 176.768 174.700 0.050 0.000 1.092 100 T CA 1.669 63.791 62.100 0.035 0.000 1.121 100 T CB 0.499 69.388 68.868 0.034 0.000 0.912 100 T HN 2.128 nan 8.240 nan 0.000 0.489 101 G N 0.994 109.833 108.800 0.064 0.000 2.161 101 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.140 101 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.140 101 G C 0.604 175.583 174.900 0.131 0.000 1.040 101 G CA 0.075 45.244 45.100 0.116 0.000 0.735 101 G HN 0.435 nan 8.290 nan 0.000 0.496 102 K N -0.167 120.285 120.400 0.086 0.000 2.026 102 K HA -0.050 4.269 4.320 -0.000 0.000 0.208 102 K C 2.505 179.144 176.600 0.065 0.000 1.048 102 K CA 1.935 58.265 56.287 0.072 0.000 0.929 102 K CB -0.207 32.327 32.500 0.057 0.000 0.713 102 K HN 0.278 nan 8.250 nan 0.000 0.439 103 T N 0.329 114.928 114.554 0.075 0.000 2.812 103 T HA -0.147 4.202 4.350 -0.000 0.000 0.264 103 T C 1.551 176.291 174.700 0.066 0.000 1.042 103 T CA 0.957 63.094 62.100 0.061 0.000 1.140 103 T CB -0.371 68.537 68.868 0.068 0.000 0.870 103 T HN 0.230 nan 8.240 nan 0.000 0.445 104 Y N 2.357 122.655 120.300 -0.003 0.000 2.165 104 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 104 Y C 2.555 178.444 175.900 -0.019 0.000 1.155 104 Y CA 1.608 59.704 58.100 -0.006 0.000 1.164 104 Y CB -0.868 37.596 38.460 0.006 0.000 0.978 104 Y HN 0.136 nan 8.280 nan 0.000 0.513 105 T N 0.504 115.058 114.554 0.001 0.000 2.777 105 T HA -0.163 4.186 4.350 -0.000 0.000 0.266 105 T C 1.865 176.467 174.700 -0.162 0.000 1.040 105 T CA 1.709 63.763 62.100 -0.077 0.000 1.141 105 T CB -0.150 68.737 68.868 0.032 0.000 0.868 105 T HN 0.225 nan 8.240 nan 0.000 0.444 106 M N 0.673 120.192 119.600 -0.136 0.000 2.171 106 M HA 0.148 4.628 4.480 -0.000 0.000 0.260 106 M C 2.328 178.492 176.300 -0.227 0.000 1.087 106 M CA 1.436 56.626 55.300 -0.183 0.000 1.154 106 M CB -1.022 31.521 32.600 -0.095 0.000 1.331 106 M HN 0.279 nan 8.290 nan 0.000 0.431 107 E N -0.742 119.354 120.200 -0.174 0.000 2.079 107 E HA 0.196 4.546 4.350 -0.000 0.000 0.191 107 E C 1.122 177.594 176.600 -0.214 0.000 0.961 107 E CA 0.795 57.079 56.400 -0.193 0.000 0.823 107 E CB 0.208 29.848 29.700 -0.099 0.000 0.789 107 E HN 0.446 nan 8.360 nan 0.000 0.459 108 G N 0.973 109.644 108.800 -0.215 0.000 2.564 108 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.273 108 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.273 108 G C -0.173 174.654 174.900 -0.122 0.000 1.242 108 G CA 0.032 44.950 45.100 -0.302 0.000 0.951 108 G HN 0.261 nan 8.290 nan 0.000 0.564 109 I N 2.066 122.576 120.570 -0.101 0.000 2.307 109 I HA 0.337 4.507 4.170 -0.000 0.000 0.287 109 I C 1.279 177.369 176.117 -0.045 0.000 1.054 109 I CA -0.319 60.967 61.300 -0.022 0.000 1.218 109 I CB 0.440 38.459 38.000 0.032 0.000 1.398 109 I HN 0.396 nan 8.210 nan 0.000 0.475 110 R N 3.210 123.684 120.500 -0.042 0.000 2.641 110 R HA 0.404 4.744 4.340 -0.000 0.000 0.269 110 R C 1.200 177.489 176.300 -0.019 0.000 1.074 110 R CA 0.525 56.600 56.100 -0.042 0.000 1.133 110 R CB 0.479 30.762 30.300 -0.030 0.000 1.029 110 R HN 0.884 nan 8.270 nan 0.000 0.488 111 G N 0.924 109.713 108.800 -0.018 0.000 2.205 111 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.261 111 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.261 111 G C -0.247 174.644 174.900 -0.015 0.000 0.980 111 G CA 0.367 45.459 45.100 -0.014 0.000 0.632 111 G HN 0.646 nan 8.290 nan 0.000 0.533 112 D N 0.481 120.872 120.400 -0.016 0.000 2.441 112 D HA 0.531 5.170 4.640 -0.000 0.000 0.231 112 D C -1.138 175.156 176.300 -0.011 0.000 1.073 112 D CA -2.057 51.940 54.000 -0.005 0.000 0.850 112 D CB 1.737 42.545 40.800 0.013 0.000 1.062 112 D HN 0.063 nan 8.370 nan 0.000 0.524 113 P HA -0.075 nan 4.420 nan 0.000 0.220 113 P C 1.050 178.369 177.300 0.032 0.000 1.148 113 P CA 0.688 63.769 63.100 -0.031 0.000 0.803 113 P CB 0.536 32.193 31.700 -0.071 0.000 0.782 114 E N 0.244 120.490 120.200 0.077 0.000 2.046 114 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 114 E C 1.312 178.030 176.600 0.198 0.000 0.982 114 E CA 1.016 57.556 56.400 0.233 0.000 0.800 114 E CB 0.014 29.828 29.700 0.190 0.000 0.756 114 E HN 0.169 nan 8.360 nan 0.000 0.449 115 K N 0.649 121.101 120.400 0.087 0.000 2.358 115 K HA 0.090 4.410 4.320 -0.000 0.000 0.197 115 K C 0.477 177.005 176.600 -0.119 0.000 1.025 115 K CA -0.284 56.017 56.287 0.023 0.000 1.104 115 K CB 0.444 33.005 32.500 0.103 0.000 0.855 115 K HN 0.095 nan 8.250 nan 0.000 0.531 116 R N 0.803 121.250 120.500 -0.090 0.000 2.679 116 R HA 0.169 4.509 4.340 -0.000 0.000 0.268 116 R C 0.327 176.495 176.300 -0.219 0.000 1.044 116 R CA 0.032 56.038 56.100 -0.156 0.000 1.105 116 R CB 0.368 30.589 30.300 -0.131 0.000 0.989 116 R HN -0.058 nan 8.270 nan 0.000 0.447 117 G N 0.570 109.206 108.800 -0.273 0.000 2.606 117 G HA2 0.284 4.244 3.960 -0.000 0.000 0.262 117 G HA3 0.284 4.244 3.960 -0.000 0.000 0.262 117 G C 0.823 175.574 174.900 -0.248 0.000 1.394 117 G CA -0.661 44.274 45.100 -0.274 0.000 1.044 117 G HN 0.378 nan 8.290 nan 0.000 0.553 118 V N 0.152 119.921 119.914 -0.243 0.000 2.343 118 V HA -0.152 3.967 4.120 -0.000 0.000 0.247 118 V C 2.795 178.700 176.094 -0.315 0.000 1.051 118 V CA 1.553 63.720 62.300 -0.222 0.000 1.036 118 V CB -0.788 30.673 31.823 -0.603 0.000 0.654 118 V HN 0.545 nan 8.190 nan 0.000 0.451 119 I N 0.821 121.121 120.570 -0.449 0.000 2.076 119 I HA -0.157 4.012 4.170 -0.000 0.000 0.237 119 I C 0.126 175.544 176.117 -1.165 0.000 1.059 119 I CA 1.886 62.763 61.300 -0.705 0.000 1.317 119 I CB -1.671 35.907 38.000 -0.704 0.000 1.037 119 I HN 0.354 nan 8.210 nan 0.000 0.398 120 P HA -0.127 nan 4.420 nan 0.000 0.218 120 P C 1.017 178.026 177.300 -0.485 0.000 1.149 120 P CA 1.540 64.137 63.100 -0.839 0.000 0.817 120 P CB -0.248 31.215 31.700 -0.396 0.000 0.785 121 N N 0.333 118.753 118.700 -0.467 0.000 2.120 121 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 121 N C 2.026 177.229 175.510 -0.512 0.000 1.024 121 N CA 1.865 54.575 53.050 -0.567 0.000 0.852 121 N CB -0.658 37.286 38.487 -0.903 0.000 1.003 121 N HN 0.261 nan 8.380 nan 0.000 0.424 122 S N 0.362 115.859 115.700 -0.339 0.000 2.382 122 S HA -0.081 4.388 4.470 -0.000 0.000 0.228 122 S C 1.922 176.579 174.600 0.096 0.000 1.027 122 S CA 0.659 58.852 58.200 -0.011 0.000 0.991 122 S CB -0.561 62.660 63.200 0.036 0.000 0.823 122 S HN 0.107 nan 8.310 nan 0.000 0.469 123 F N 2.745 122.685 119.950 -0.016 0.000 2.095 123 F HA -0.004 4.523 4.527 -0.000 0.000 0.298 123 F C 2.604 178.503 175.800 0.165 0.000 1.104 123 F CA 0.791 58.850 58.000 0.098 0.000 1.232 123 F CB -1.538 37.521 39.000 0.097 0.000 0.987 123 F HN 0.289 nan 8.300 nan 0.000 0.475 124 D N -0.841 119.721 120.400 0.270 0.000 2.084 124 D HA -0.216 4.424 4.640 -0.000 0.000 0.194 124 D C 2.245 178.664 176.300 0.199 0.000 0.990 124 D CA 1.655 55.764 54.000 0.182 0.000 0.826 124 D CB -0.555 40.274 40.800 0.048 0.000 0.971 124 D HN 0.500 nan 8.370 nan 0.000 0.453 125 H N -0.289 118.799 119.070 0.031 0.000 2.289 125 H HA -0.130 4.426 4.556 -0.000 0.000 0.296 125 H C 2.523 177.891 175.328 0.067 0.000 1.091 125 H CA 1.665 57.756 56.048 0.071 0.000 1.274 125 H CB -0.113 29.730 29.762 0.135 0.000 1.364 125 H HN 0.133 nan 8.280 nan 0.000 0.490 126 I N -0.029 120.556 120.570 0.025 0.000 2.127 126 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 126 I C 2.000 177.986 176.117 -0.219 0.000 1.075 126 I CA 1.347 62.506 61.300 -0.234 0.000 1.334 126 I CB -0.300 37.472 38.000 -0.379 0.000 1.040 126 I HN 0.231 nan 8.210 nan 0.000 0.405 127 F N 0.411 120.383 119.950 0.036 0.000 2.325 127 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 127 F C 2.621 178.432 175.800 0.018 0.000 1.090 127 F CA 1.213 59.216 58.000 0.005 0.000 1.392 127 F CB -1.001 38.003 39.000 0.007 0.000 1.053 127 F HN -0.007 nan 8.300 nan 0.000 0.521 128 T N -2.012 112.664 114.554 0.204 0.000 2.812 128 T HA -0.221 4.129 4.350 -0.000 0.000 0.264 128 T C 1.742 176.506 174.700 0.107 0.000 1.042 128 T CA 1.674 63.856 62.100 0.138 0.000 1.140 128 T CB -0.505 68.437 68.868 0.124 0.000 0.870 128 T HN 0.368 nan 8.240 nan 0.000 0.445 129 H N 1.034 120.130 119.070 0.043 0.000 2.319 129 H HA -0.012 4.544 4.556 -0.000 0.000 0.299 129 H C 2.039 177.296 175.328 -0.120 0.000 1.092 129 H CA 1.652 57.696 56.048 -0.007 0.000 1.302 129 H CB -0.408 29.348 29.762 -0.009 0.000 1.373 129 H HN 0.292 nan 8.280 nan 0.000 0.497 130 I N 0.128 120.639 120.570 -0.097 0.000 2.163 130 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 130 I C 2.709 178.807 176.117 -0.033 0.000 1.085 130 I CA 1.585 62.741 61.300 -0.239 0.000 1.347 130 I CB -0.490 37.339 38.000 -0.285 0.000 1.044 130 I HN 0.471 nan 8.210 nan 0.000 0.408 131 S N 0.805 116.516 115.700 0.020 0.000 2.423 131 S HA -0.224 4.246 4.470 -0.000 0.000 0.231 131 S C 2.122 176.725 174.600 0.005 0.000 1.014 131 S CA 0.975 59.197 58.200 0.037 0.000 0.965 131 S CB -0.464 62.768 63.200 0.054 0.000 0.785 131 S HN 0.434 nan 8.310 nan 0.000 0.495 132 R N 1.992 122.470 120.500 -0.036 0.000 2.153 132 R HA 0.040 4.379 4.340 -0.000 0.000 0.218 132 R C 0.930 177.188 176.300 -0.070 0.000 1.072 132 R CA 0.855 56.919 56.100 -0.060 0.000 0.990 132 R CB -0.320 29.925 30.300 -0.092 0.000 0.889 132 R HN 0.613 nan 8.270 nan 0.000 0.452 133 S N 0.604 116.253 115.700 -0.085 0.000 2.576 133 S HA 0.031 4.501 4.470 -0.000 0.000 0.272 133 S C -0.368 174.256 174.600 0.040 0.000 1.352 133 S CA -0.567 57.623 58.200 -0.016 0.000 1.021 133 S CB 0.961 64.246 63.200 0.142 0.000 0.887 133 S HN 0.415 nan 8.310 nan 0.000 0.542 134 Q N -1.029 118.798 119.800 0.046 0.000 2.416 134 Q HA 0.613 4.953 4.340 -0.000 0.000 0.281 134 Q C -0.040 175.986 176.000 0.043 0.000 1.067 134 Q CA -0.726 55.102 55.803 0.043 0.000 0.809 134 Q CB 0.695 29.447 28.738 0.024 0.000 1.418 134 Q HN 1.392 nan 8.270 nan 0.000 0.411 135 N N 0.605 119.325 118.700 0.033 0.000 2.721 135 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 135 N C -0.804 174.715 175.510 0.016 0.000 1.072 135 N CA 1.929 54.992 53.050 0.022 0.000 0.710 135 N CB -1.640 36.859 38.487 0.020 0.000 0.993 135 N HN 0.620 nan 8.380 nan 0.000 0.547 136 Q N -1.350 118.466 119.800 0.025 0.000 2.331 136 Q HA 0.472 4.812 4.340 -0.000 0.000 0.272 136 Q C -0.965 175.018 176.000 -0.029 0.000 1.062 136 Q CA -0.556 55.227 55.803 -0.033 0.000 0.806 136 Q CB 1.911 30.640 28.738 -0.015 0.000 1.312 136 Q HN 0.592 nan 8.270 nan 0.000 0.431 137 Q N 2.036 121.760 119.800 -0.126 0.000 2.316 137 Q HA 0.450 4.790 4.340 -0.000 0.000 0.264 137 Q C -1.699 174.203 176.000 -0.164 0.000 0.987 137 Q CA -0.391 55.374 55.803 -0.064 0.000 0.852 137 Q CB 1.085 29.796 28.738 -0.046 0.000 1.287 137 Q HN 0.585 nan 8.270 nan 0.000 0.448 138 Y N 2.158 122.481 120.300 0.039 0.000 2.524 138 Y HA 0.595 5.145 4.550 -0.000 0.000 0.344 138 Y C -0.833 175.101 175.900 0.056 0.000 1.012 138 Y CA -0.981 57.148 58.100 0.047 0.000 1.068 138 Y CB 1.928 40.416 38.460 0.046 0.000 1.249 138 Y HN 0.554 nan 8.280 nan 0.000 0.468 139 L N 2.773 124.133 121.223 0.228 0.000 2.438 139 L HA 0.787 5.127 4.340 -0.000 0.000 0.270 139 L C -1.835 175.129 176.870 0.158 0.000 0.972 139 L CA -0.728 54.223 54.840 0.185 0.000 0.831 139 L CB 1.775 43.937 42.059 0.172 0.000 1.273 139 L HN 0.396 nan 8.230 nan 0.000 0.405 140 V N 5.513 125.518 119.914 0.152 0.000 2.495 140 V HA 0.773 4.893 4.120 -0.000 0.000 0.298 140 V C -0.385 175.793 176.094 0.141 0.000 1.031 140 V CA -0.604 61.757 62.300 0.102 0.000 0.871 140 V CB 1.815 33.635 31.823 -0.005 0.000 0.988 140 V HN 0.910 nan 8.190 nan 0.000 0.432 141 R N 3.289 123.852 120.500 0.105 0.000 2.740 141 R HA 0.944 5.284 4.340 -0.000 0.000 0.273 141 R C -1.248 175.093 176.300 0.068 0.000 0.998 141 R CA -0.792 55.371 56.100 0.104 0.000 0.900 141 R CB 2.378 32.726 30.300 0.080 0.000 1.223 141 R HN 0.732 nan 8.270 nan 0.000 0.466 142 A N 1.352 124.205 122.820 0.054 0.000 2.386 142 A HA 0.722 5.042 4.320 -0.000 0.000 0.311 142 A C -0.981 176.532 177.584 -0.118 0.000 1.068 142 A CA -0.755 51.227 52.037 -0.091 0.000 0.743 142 A CB 2.116 21.033 19.000 -0.138 0.000 1.258 142 A HN 0.708 nan 8.150 nan 0.000 0.429 143 S N 0.235 115.793 115.700 -0.238 0.000 2.638 143 S HA 0.816 5.285 4.470 -0.000 0.000 0.302 143 S C -1.694 172.752 174.600 -0.255 0.000 1.096 143 S CA -0.376 57.743 58.200 -0.136 0.000 0.953 143 S CB 1.421 64.597 63.200 -0.041 0.000 1.107 143 S HN 0.677 nan 8.310 nan 0.000 0.503 144 Y N 2.146 122.328 120.300 -0.197 0.000 2.323 144 Y HA 0.550 5.099 4.550 -0.000 0.000 0.322 144 Y C -1.876 174.031 175.900 0.011 0.000 1.133 144 Y CA -1.805 56.224 58.100 -0.118 0.000 1.093 144 Y CB 0.564 38.990 38.460 -0.057 0.000 1.203 144 Y HN 0.686 nan 8.280 nan 0.000 0.427 145 L N 2.526 123.862 121.223 0.188 0.000 2.376 145 L HA 0.845 5.184 4.340 -0.000 0.000 0.258 145 L C -1.170 175.728 176.870 0.046 0.000 1.013 145 L CA -1.040 53.836 54.840 0.061 0.000 0.822 145 L CB 2.442 44.548 42.059 0.078 0.000 1.388 145 L HN 0.540 nan 8.230 nan 0.000 0.413 146 E N 1.424 121.641 120.200 0.027 0.000 2.212 146 E HA 0.658 5.008 4.350 -0.000 0.000 0.268 146 E C -1.549 175.119 176.600 0.114 0.000 0.902 146 E CA -0.802 55.636 56.400 0.063 0.000 0.779 146 E CB 1.929 31.652 29.700 0.038 0.000 1.172 146 E HN 0.751 nan 8.360 nan 0.000 0.409 147 I N 4.361 125.027 120.570 0.161 0.000 2.362 147 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 147 I C -1.249 175.017 176.117 0.249 0.000 0.994 147 I CA -0.826 60.588 61.300 0.190 0.000 1.158 147 I CB 1.068 39.187 38.000 0.197 0.000 1.315 147 I HN 0.501 nan 8.210 nan 0.000 0.451 148 Y N 5.301 125.632 120.300 0.052 0.000 2.442 148 Y HA 0.216 4.766 4.550 -0.000 0.000 0.330 148 Y C -0.196 175.723 175.900 0.031 0.000 1.100 148 Y CA -1.082 57.026 58.100 0.014 0.000 1.034 148 Y CB 1.398 39.879 38.460 0.036 0.000 1.285 148 Y HN 0.664 nan 8.280 nan 0.000 0.440 149 Q N 4.543 124.040 119.800 -0.506 0.000 2.434 149 Q HA -0.247 4.093 4.340 -0.000 0.000 0.299 149 Q C -0.270 175.638 176.000 -0.154 0.000 1.286 149 Q CA 1.190 56.750 55.803 -0.405 0.000 0.872 149 Q CB -0.668 27.735 28.738 -0.558 0.000 1.193 149 Q HN 0.761 nan 8.270 nan 0.000 0.466 150 E N -1.509 118.652 120.200 -0.065 0.000 2.539 150 E HA -0.224 4.126 4.350 -0.000 0.000 0.253 150 E C -0.449 176.146 176.600 -0.010 0.000 1.145 150 E CA 1.576 57.964 56.400 -0.020 0.000 0.738 150 E CB -0.980 28.703 29.700 -0.030 0.000 1.308 150 E HN 0.685 nan 8.360 nan 0.000 0.409 151 E N -0.566 119.641 120.200 0.011 0.000 2.343 151 E HA 0.603 4.953 4.350 -0.000 0.000 0.270 151 E C 0.129 176.765 176.600 0.061 0.000 0.895 151 E CA -0.915 55.502 56.400 0.028 0.000 0.767 151 E CB 1.775 31.492 29.700 0.028 0.000 1.248 151 E HN -0.014 nan 8.360 nan 0.000 0.440 152 I N 2.004 122.602 120.570 0.046 0.000 2.354 152 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 152 I C -0.109 176.039 176.117 0.051 0.000 0.989 152 I CA -0.497 60.834 61.300 0.051 0.000 1.188 152 I CB 1.302 39.319 38.000 0.029 0.000 1.342 152 I HN 0.204 nan 8.210 nan 0.000 0.457 153 R N 4.679 125.215 120.500 0.059 0.000 2.494 153 R HA 0.268 4.608 4.340 -0.000 0.000 0.305 153 R C -0.954 175.361 176.300 0.024 0.000 0.959 153 R CA -0.668 55.458 56.100 0.043 0.000 0.864 153 R CB 1.328 31.659 30.300 0.052 0.000 1.159 153 R HN 0.494 nan 8.270 nan 0.000 0.446 154 D N 5.187 125.600 120.400 0.021 0.000 2.336 154 D HA 0.058 4.698 4.640 -0.000 0.000 0.249 154 D C 0.870 177.176 176.300 0.011 0.000 1.213 154 D CA -0.159 53.855 54.000 0.023 0.000 0.870 154 D CB 0.964 41.782 40.800 0.029 0.000 1.076 154 D HN 0.624 nan 8.370 nan 0.000 0.483 155 L N 3.364 124.574 121.223 -0.022 0.000 2.551 155 L HA 0.006 4.346 4.340 -0.000 0.000 0.228 155 L C 1.690 178.579 176.870 0.032 0.000 1.153 155 L CA 0.379 55.182 54.840 -0.062 0.000 0.851 155 L CB -0.024 41.869 42.059 -0.276 0.000 0.959 155 L HN 0.449 nan 8.230 nan 0.000 0.451 156 L N -1.806 119.481 121.223 0.107 0.000 2.640 156 L HA 0.158 4.498 4.340 -0.000 0.000 0.230 156 L C 1.165 178.152 176.870 0.194 0.000 1.123 156 L CA -0.101 54.869 54.840 0.216 0.000 0.900 156 L CB 0.314 42.584 42.059 0.350 0.000 1.146 156 L HN 0.060 nan 8.230 nan 0.000 0.484 157 S N 0.857 116.614 115.700 0.096 0.000 2.584 157 S HA 0.102 4.572 4.470 -0.000 0.000 0.273 157 S C 1.357 175.989 174.600 0.053 0.000 1.311 157 S CA -0.604 57.631 58.200 0.059 0.000 1.034 157 S CB 1.167 64.385 63.200 0.029 0.000 0.939 157 S HN 0.387 nan 8.310 nan 0.000 0.513 158 K N 2.122 122.548 120.400 0.043 0.000 2.211 158 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 158 K C -0.040 176.572 176.600 0.020 0.000 1.050 158 K CA 0.935 57.242 56.287 0.034 0.000 0.945 158 K CB -0.188 32.329 32.500 0.030 0.000 0.732 158 K HN 0.484 nan 8.250 nan 0.000 0.451 159 D N 1.597 122.006 120.400 0.015 0.000 2.428 159 D HA 0.053 4.693 4.640 -0.000 0.000 0.221 159 D C 0.228 176.533 176.300 0.009 0.000 1.123 159 D CA -0.243 53.763 54.000 0.009 0.000 0.869 159 D CB 1.304 42.108 40.800 0.007 0.000 1.032 159 D HN 0.025 nan 8.370 nan 0.000 0.506 160 Q N 1.600 121.403 119.800 0.004 0.000 2.444 160 Q HA -0.014 4.326 4.340 -0.000 0.000 0.206 160 Q C 1.597 177.598 176.000 0.002 0.000 0.948 160 Q CA 0.544 56.347 55.803 -0.001 0.000 0.946 160 Q CB 0.219 28.949 28.738 -0.014 0.000 1.027 160 Q HN 0.658 nan 8.270 nan 0.000 0.513 161 T N -2.158 112.398 114.554 0.005 0.000 3.035 161 T HA 0.005 4.354 4.350 -0.000 0.000 0.259 161 T C 0.923 175.632 174.700 0.014 0.000 1.078 161 T CA -0.010 62.096 62.100 0.009 0.000 1.132 161 T CB 0.007 68.879 68.868 0.006 0.000 0.900 161 T HN 0.248 nan 8.240 nan 0.000 0.480 162 K N 1.203 121.610 120.400 0.012 0.000 2.202 162 K HA 0.390 4.710 4.320 -0.000 0.000 0.264 162 K C -0.421 176.190 176.600 0.018 0.000 1.010 162 K CA -0.795 55.500 56.287 0.013 0.000 0.940 162 K CB 0.681 33.187 32.500 0.009 0.000 0.983 162 K HN -0.073 nan 8.250 nan 0.000 0.475 163 R N 2.403 122.913 120.500 0.016 0.000 2.599 163 R HA 0.418 4.758 4.340 -0.000 0.000 0.295 163 R C -0.551 175.754 176.300 0.009 0.000 0.963 163 R CA -0.802 55.309 56.100 0.019 0.000 0.883 163 R CB 1.223 31.536 30.300 0.022 0.000 1.171 163 R HN 0.661 nan 8.270 nan 0.000 0.450 164 L N 2.193 123.421 121.223 0.009 0.000 2.343 164 L HA 0.403 4.743 4.340 -0.000 0.000 0.275 164 L C 0.527 177.386 176.870 -0.018 0.000 1.056 164 L CA -0.819 54.020 54.840 -0.002 0.000 0.804 164 L CB 1.088 43.150 42.059 0.004 0.000 1.203 164 L HN 0.250 nan 8.230 nan 0.000 0.440 165 E N 2.632 122.810 120.200 -0.038 0.000 2.242 165 E HA 0.436 4.786 4.350 -0.000 0.000 0.275 165 E C -0.575 175.956 176.600 -0.115 0.000 1.002 165 E CA -0.648 55.714 56.400 -0.063 0.000 0.841 165 E CB 2.177 31.839 29.700 -0.062 0.000 1.109 165 E HN 0.401 nan 8.360 nan 0.000 0.394 166 L N 2.376 123.523 121.223 -0.126 0.000 2.349 166 L HA 0.275 4.615 4.340 -0.000 0.000 0.275 166 L C 0.758 177.463 176.870 -0.274 0.000 1.115 166 L CA 0.095 54.818 54.840 -0.195 0.000 0.820 166 L CB 0.453 42.436 42.059 -0.127 0.000 1.135 166 L HN 0.171 nan 8.230 nan 0.000 0.445 167 K N 2.719 122.808 120.400 -0.518 0.000 2.400 167 K HA 0.600 4.919 4.320 -0.000 0.000 0.246 167 K C -1.180 175.159 176.600 -0.435 0.000 0.995 167 K CA -0.838 55.136 56.287 -0.522 0.000 0.840 167 K CB 2.833 34.896 32.500 -0.728 0.000 1.293 167 K HN 0.471 nan 8.250 nan 0.000 0.445 168 E N 0.324 120.438 120.200 -0.143 0.000 2.311 168 E HA 0.476 4.826 4.350 -0.000 0.000 0.281 168 E C -1.609 175.043 176.600 0.086 0.000 0.905 168 E CA -0.479 55.929 56.400 0.012 0.000 0.778 168 E CB 1.575 31.265 29.700 -0.017 0.000 1.240 168 E HN 0.642 nan 8.360 nan 0.000 0.410 169 R N 3.042 123.629 120.500 0.146 0.000 2.837 169 R HA 0.540 4.880 4.340 -0.000 0.000 0.271 169 R C -2.517 173.818 176.300 0.059 0.000 0.993 169 R CA -1.264 54.894 56.100 0.097 0.000 0.931 169 R CB -0.015 30.353 30.300 0.114 0.000 1.206 169 R HN 0.418 nan 8.270 nan 0.000 0.474 170 P HA -0.033 nan 4.420 nan 0.000 0.218 170 P C 1.123 178.429 177.300 0.010 0.000 1.149 170 P CA 1.845 64.956 63.100 0.018 0.000 0.817 170 P CB 0.027 31.734 31.700 0.012 0.000 0.785 171 D N -1.615 118.789 120.400 0.007 0.000 2.264 171 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 171 D C 1.841 178.127 176.300 -0.023 0.000 0.966 171 D CA 1.983 55.975 54.000 -0.013 0.000 0.864 171 D CB -1.182 39.604 40.800 -0.024 0.000 0.933 171 D HN 0.372 nan 8.370 nan 0.000 0.499 172 T N -2.764 111.791 114.554 0.001 0.000 3.019 172 T HA 0.526 4.876 4.350 -0.000 0.000 0.247 172 T C 1.845 176.574 174.700 0.047 0.000 0.992 172 T CA 1.200 63.297 62.100 -0.006 0.000 1.036 172 T CB 0.356 69.242 68.868 0.029 0.000 1.063 172 T HN 1.583 nan 8.240 nan 0.000 0.476 173 G N 0.013 108.852 108.800 0.065 0.000 2.693 173 G HA2 0.052 4.012 3.960 -0.000 0.000 0.226 173 G HA3 0.052 4.012 3.960 -0.000 0.000 0.226 173 G C 0.019 174.994 174.900 0.125 0.000 1.354 173 G CA -0.069 45.067 45.100 0.060 0.000 0.873 173 G HN 1.239 nan 8.290 nan 0.000 0.562 174 V N 1.236 121.194 119.914 0.073 0.000 2.649 174 V HA 0.758 4.878 4.120 -0.000 0.000 0.292 174 V C 0.137 176.318 176.094 0.145 0.000 1.055 174 V CA 0.599 62.930 62.300 0.052 0.000 1.023 174 V CB 0.700 32.507 31.823 -0.027 0.000 0.992 174 V HN 1.753 nan 8.190 nan 0.000 0.480 175 Y N 2.801 123.090 120.300 -0.018 0.000 2.609 175 Y HA 0.743 5.293 4.550 -0.000 0.000 0.336 175 Y C -1.101 174.794 175.900 -0.009 0.000 1.129 175 Y CA -1.452 56.640 58.100 -0.014 0.000 1.040 175 Y CB 1.462 39.913 38.460 -0.014 0.000 1.310 175 Y HN 0.293 nan 8.280 nan 0.000 0.460 176 V N 3.134 123.088 119.914 0.067 0.000 2.385 176 V HA 0.224 4.343 4.120 -0.000 0.000 0.269 176 V C 0.212 176.356 176.094 0.083 0.000 1.043 176 V CA -0.807 61.489 62.300 -0.008 0.000 0.906 176 V CB 0.728 32.569 31.823 0.030 0.000 0.995 176 V HN 0.748 nan 8.190 nan 0.000 0.467 177 K N 4.150 124.528 120.400 -0.037 0.000 2.412 177 K HA 0.044 4.364 4.320 -0.000 0.000 0.281 177 K C 0.156 176.804 176.600 0.080 0.000 1.027 177 K CA 0.075 56.421 56.287 0.098 0.000 0.989 177 K CB 0.154 32.656 32.500 0.003 0.000 0.935 177 K HN 0.808 nan 8.250 nan 0.000 0.475 178 D N 1.388 121.847 120.400 0.099 0.000 2.945 178 D HA -0.224 4.416 4.640 -0.000 0.000 0.225 178 D C -0.360 175.957 176.300 0.028 0.000 1.158 178 D CA 0.683 54.711 54.000 0.046 0.000 0.805 178 D CB -1.199 39.617 40.800 0.028 0.000 1.098 178 D HN 0.339 nan 8.370 nan 0.000 0.426 179 L N 0.985 122.233 121.223 0.042 0.000 2.410 179 L HA 0.273 4.613 4.340 -0.000 0.000 0.273 179 L C 0.811 177.680 176.870 -0.001 0.000 1.152 179 L CA -0.216 54.641 54.840 0.027 0.000 0.855 179 L CB 1.052 43.138 42.059 0.044 0.000 1.129 179 L HN 0.138 nan 8.230 nan 0.000 0.463 180 S N 3.418 119.110 115.700 -0.014 0.000 2.592 180 S HA 0.647 5.117 4.470 -0.000 0.000 0.271 180 S C -0.056 174.508 174.600 -0.060 0.000 1.326 180 S CA -0.086 58.074 58.200 -0.066 0.000 1.024 180 S CB 1.014 64.165 63.200 -0.081 0.000 0.921 180 S HN 1.030 nan 8.310 nan 0.000 0.527 181 S N 2.027 117.645 115.700 -0.138 0.000 2.540 181 S HA 0.668 5.138 4.470 -0.000 0.000 0.275 181 S C -1.492 173.006 174.600 -0.170 0.000 1.123 181 S CA -0.896 57.260 58.200 -0.073 0.000 0.907 181 S CB 0.582 63.761 63.200 -0.035 0.000 1.081 181 S HN 0.604 nan 8.310 nan 0.000 0.476 182 F N 2.705 122.646 119.950 -0.015 0.000 2.411 182 F HA 0.457 4.984 4.527 -0.000 0.000 0.352 182 F C 0.365 176.176 175.800 0.018 0.000 1.123 182 F CA -0.679 57.321 58.000 -0.000 0.000 1.044 182 F CB 1.827 40.824 39.000 -0.005 0.000 1.135 182 F HN 0.447 nan 8.300 nan 0.000 0.461 183 V N 3.106 123.119 119.914 0.165 0.000 2.599 183 V HA 0.151 4.271 4.120 -0.000 0.000 0.300 183 V C 0.267 176.469 176.094 0.180 0.000 1.034 183 V CA 0.163 62.556 62.300 0.154 0.000 1.115 183 V CB 0.587 32.484 31.823 0.124 0.000 0.934 183 V HN 0.838 nan 8.190 nan 0.000 0.485 184 T N 1.302 115.966 114.554 0.184 0.000 2.879 184 T HA 0.659 5.009 4.350 -0.000 0.000 0.290 184 T C 0.164 174.982 174.700 0.198 0.000 0.993 184 T CA -0.170 62.023 62.100 0.156 0.000 0.975 184 T CB 1.796 70.770 68.868 0.176 0.000 0.981 184 T HN 0.680 nan 8.240 nan 0.000 0.439 185 K N 1.082 121.487 120.400 0.008 0.000 2.353 185 K HA 0.634 4.954 4.320 -0.000 0.000 0.195 185 K C 0.972 177.337 176.600 -0.391 0.000 1.031 185 K CA 0.584 56.865 56.287 -0.009 0.000 1.079 185 K CB -0.065 32.432 32.500 -0.003 0.000 0.857 185 K HN 1.250 nan 8.250 nan 0.000 0.535 186 S N -2.539 112.620 115.700 -0.902 0.000 2.643 186 S HA 0.409 4.878 4.470 -0.000 0.000 0.270 186 S C 0.833 174.651 174.600 -1.304 0.000 1.166 186 S CA 0.047 57.529 58.200 -1.197 0.000 0.815 186 S CB 1.314 64.219 63.200 -0.492 0.000 1.139 186 S HN 0.041 nan 8.310 nan 0.000 0.472 187 V N 1.738 121.159 119.914 -0.821 0.000 2.343 187 V HA -0.086 4.034 4.120 -0.000 0.000 0.247 187 V C 3.309 179.245 176.094 -0.264 0.000 1.051 187 V CA 2.820 64.913 62.300 -0.345 0.000 1.036 187 V CB -1.797 29.990 31.823 -0.060 0.000 0.654 187 V HN 1.075 nan 8.190 nan 0.000 0.451 188 K N -0.037 120.223 120.400 -0.234 0.000 2.063 188 K HA -0.274 4.046 4.320 -0.000 0.000 0.208 188 K C 1.944 178.453 176.600 -0.151 0.000 1.048 188 K CA 2.029 58.218 56.287 -0.162 0.000 0.928 188 K CB -0.794 31.619 32.500 -0.145 0.000 0.713 188 K HN 0.694 nan 8.250 nan 0.000 0.442 189 E N -0.493 119.589 120.200 -0.197 0.000 2.051 189 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 189 E C 2.125 178.646 176.600 -0.132 0.000 0.991 189 E CA 1.177 57.502 56.400 -0.125 0.000 0.799 189 E CB -0.158 29.465 29.700 -0.128 0.000 0.748 189 E HN 0.579 nan 8.360 nan 0.000 0.449 190 I N 1.221 121.642 120.570 -0.248 0.000 2.353 190 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 190 I C 2.090 177.993 176.117 -0.357 0.000 1.119 190 I CA 0.984 62.087 61.300 -0.328 0.000 1.417 190 I CB 0.113 37.799 38.000 -0.523 0.000 1.078 190 I HN 0.044 nan 8.210 nan 0.000 0.421 191 E N -0.181 119.851 120.200 -0.281 0.000 2.085 191 E HA -0.317 4.033 4.350 -0.000 0.000 0.194 191 E C 1.935 178.576 176.600 0.068 0.000 0.994 191 E CA 1.530 57.923 56.400 -0.012 0.000 0.801 191 E CB -0.508 29.212 29.700 0.034 0.000 0.743 191 E HN 0.700 nan 8.360 nan 0.000 0.453 192 H N 0.168 119.183 119.070 -0.092 0.000 2.389 192 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 192 H C 2.215 177.478 175.328 -0.108 0.000 1.081 192 H CA 0.910 56.904 56.048 -0.091 0.000 1.345 192 H CB 0.432 30.122 29.762 -0.120 0.000 1.393 192 H HN -0.063 nan 8.280 nan 0.000 0.520 193 V N 1.101 120.965 119.914 -0.082 0.000 2.287 193 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 193 V C 2.626 178.808 176.094 0.146 0.000 1.053 193 V CA 2.128 64.350 62.300 -0.130 0.000 1.027 193 V CB -0.540 31.247 31.823 -0.061 0.000 0.646 193 V HN 0.502 nan 8.190 nan 0.000 0.447 194 M N 0.065 119.818 119.600 0.253 0.000 2.175 194 M HA -0.165 4.315 4.480 -0.000 0.000 0.264 194 M C 2.104 178.571 176.300 0.279 0.000 1.063 194 M CA 1.687 57.182 55.300 0.326 0.000 1.119 194 M CB -0.298 32.343 32.600 0.069 0.000 1.377 194 M HN 0.387 nan 8.290 nan 0.000 0.415 195 N N -0.010 118.797 118.700 0.178 0.000 2.104 195 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 195 N C 1.636 177.219 175.510 0.122 0.000 1.024 195 N CA 1.494 54.636 53.050 0.154 0.000 0.853 195 N CB -0.765 37.836 38.487 0.190 0.000 1.008 195 N HN 0.285 nan 8.380 nan 0.000 0.424 196 V N 0.724 120.673 119.914 0.057 0.000 2.379 196 V HA -0.030 4.089 4.120 -0.000 0.000 0.245 196 V C 2.085 178.218 176.094 0.064 0.000 1.044 196 V CA 2.063 64.361 62.300 -0.003 0.000 1.036 196 V CB -0.888 30.841 31.823 -0.155 0.000 0.664 196 V HN 0.345 nan 8.190 nan 0.000 0.453 197 G N -0.120 108.785 108.800 0.174 0.000 2.421 197 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 197 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 197 G C 1.420 176.351 174.900 0.052 0.000 1.171 197 G CA 0.965 46.162 45.100 0.162 0.000 0.775 197 G HN 0.542 nan 8.290 nan 0.000 0.543 198 N N 0.192 119.019 118.700 0.213 0.000 2.120 198 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 198 N C 2.159 177.703 175.510 0.056 0.000 1.024 198 N CA 1.236 54.367 53.050 0.135 0.000 0.852 198 N CB -0.445 38.150 38.487 0.181 0.000 1.003 198 N HN 0.556 nan 8.380 nan 0.000 0.424 199 Q N 0.530 120.364 119.800 0.056 0.000 2.050 199 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 199 Q C 1.205 177.204 176.000 -0.002 0.000 0.980 199 Q CA 1.185 57.003 55.803 0.026 0.000 0.840 199 Q CB 0.003 28.759 28.738 0.029 0.000 0.898 199 Q HN 0.269 nan 8.270 nan 0.000 0.424 200 N N 0.592 119.288 118.700 -0.007 0.000 2.272 200 N HA -0.180 4.560 4.740 -0.000 0.000 0.185 200 N C 1.598 177.073 175.510 -0.059 0.000 1.014 200 N CA 0.977 54.010 53.050 -0.028 0.000 0.870 200 N CB -0.327 38.148 38.487 -0.019 0.000 0.975 200 N HN 0.261 nan 8.380 nan 0.000 0.433 201 R N 0.822 121.281 120.500 -0.069 0.000 2.127 201 R HA -0.064 4.276 4.340 -0.000 0.000 0.238 201 R C 1.519 177.750 176.300 -0.115 0.000 1.134 201 R CA 1.542 57.590 56.100 -0.086 0.000 0.975 201 R CB -0.062 30.197 30.300 -0.069 0.000 0.865 201 R HN 0.265 nan 8.270 nan 0.000 0.447 202 S N -0.692 114.953 115.700 -0.091 0.000 2.671 202 S HA 0.017 4.487 4.470 -0.000 0.000 0.220 202 S C 1.599 176.121 174.600 -0.131 0.000 0.951 202 S CA 0.098 58.229 58.200 -0.115 0.000 0.932 202 S CB 0.688 63.854 63.200 -0.057 0.000 0.777 202 S HN 0.147 nan 8.310 nan 0.000 0.508 203 V N 1.975 121.812 119.914 -0.128 0.000 2.688 203 V HA 0.037 4.157 4.120 -0.000 0.000 0.256 203 V C 1.526 177.553 176.094 -0.113 0.000 1.084 203 V CA 1.544 63.784 62.300 -0.099 0.000 1.103 203 V CB -1.126 30.651 31.823 -0.075 0.000 0.688 203 V HN 0.715 nan 8.190 nan 0.000 0.480 204 G N -2.371 106.321 108.800 -0.181 0.000 2.562 204 G HA2 0.436 4.396 3.960 -0.000 0.000 0.275 204 G HA3 0.436 4.396 3.960 -0.000 0.000 0.275 204 G C 0.954 175.781 174.900 -0.123 0.000 1.196 204 G CA 0.166 45.167 45.100 -0.165 0.000 0.908 204 G HN 0.425 nan 8.290 nan 0.000 0.524 205 A N -0.249 122.522 122.820 -0.081 0.000 1.929 205 A HA 0.124 4.444 4.320 -0.000 0.000 0.216 205 A C 1.844 179.399 177.584 -0.049 0.000 1.176 205 A CA 1.693 53.700 52.037 -0.051 0.000 0.628 205 A CB -0.864 18.120 19.000 -0.027 0.000 0.816 205 A HN 0.852 nan 8.150 nan 0.000 0.444 206 T N 1.795 116.316 114.554 -0.054 0.000 2.908 206 T HA 0.198 4.548 4.350 -0.000 0.000 0.301 206 T C 0.422 175.105 174.700 -0.029 0.000 1.019 206 T CA 0.044 62.129 62.100 -0.024 0.000 1.152 206 T CB -0.705 68.166 68.868 0.005 0.000 0.966 206 T HN 0.675 nan 8.240 nan 0.000 0.540 207 N N 5.374 124.070 118.700 -0.006 0.000 2.294 207 N HA -0.078 4.662 4.740 -0.000 0.000 0.248 207 N C 1.124 176.642 175.510 0.015 0.000 1.242 207 N CA -0.214 52.835 53.050 -0.001 0.000 0.848 207 N CB 0.321 38.812 38.487 0.006 0.000 1.084 207 N HN 0.424 nan 8.380 nan 0.000 0.457 208 M N 1.058 120.665 119.600 0.012 0.000 2.296 208 M HA -0.069 4.411 4.480 -0.000 0.000 0.265 208 M C 1.445 177.766 176.300 0.036 0.000 1.064 208 M CA 0.924 56.244 55.300 0.033 0.000 1.109 208 M CB -1.519 31.092 32.600 0.019 0.000 1.396 208 M HN 0.756 nan 8.290 nan 0.000 0.430 209 N N 0.317 119.030 118.700 0.022 0.000 2.069 209 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 209 N C 1.806 177.320 175.510 0.007 0.000 1.031 209 N CA 1.878 54.937 53.050 0.014 0.000 0.852 209 N CB -0.040 38.456 38.487 0.014 0.000 1.018 209 N HN 0.406 nan 8.380 nan 0.000 0.423 210 E N -0.676 119.533 120.200 0.015 0.000 2.046 210 E HA -0.162 4.187 4.350 -0.000 0.000 0.190 210 E C 2.040 178.634 176.600 -0.011 0.000 0.982 210 E CA 1.505 57.910 56.400 0.009 0.000 0.800 210 E CB -0.670 29.044 29.700 0.024 0.000 0.756 210 E HN 0.675 nan 8.360 nan 0.000 0.449 211 H N 0.455 119.471 119.070 -0.090 0.000 2.353 211 H HA -0.058 4.498 4.556 -0.000 0.000 0.300 211 H C 2.300 177.530 175.328 -0.163 0.000 1.090 211 H CA 2.573 58.516 56.048 -0.174 0.000 1.327 211 H CB -0.345 29.281 29.762 -0.227 0.000 1.383 211 H HN 0.394 nan 8.280 nan 0.000 0.508 212 S N -1.520 114.107 115.700 -0.121 0.000 2.428 212 S HA -0.131 4.339 4.470 -0.000 0.000 0.230 212 S C 2.380 176.887 174.600 -0.155 0.000 1.014 212 S CA 0.889 59.005 58.200 -0.140 0.000 0.957 212 S CB -0.513 62.674 63.200 -0.021 0.000 0.784 212 S HN 0.386 nan 8.310 nan 0.000 0.499 213 S N 2.065 117.693 115.700 -0.121 0.000 2.399 213 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 213 S C 2.116 176.623 174.600 -0.155 0.000 1.022 213 S CA 1.327 59.463 58.200 -0.108 0.000 0.983 213 S CB -0.387 62.775 63.200 -0.062 0.000 0.803 213 S HN 0.816 nan 8.310 nan 0.000 0.480 214 R N 0.766 121.153 120.500 -0.189 0.000 2.334 214 R HA 0.377 4.717 4.340 -0.000 0.000 0.216 214 R C 0.575 176.760 176.300 -0.192 0.000 0.905 214 R CA 0.411 56.424 56.100 -0.145 0.000 1.064 214 R CB -1.392 28.898 30.300 -0.016 0.000 1.046 214 R HN 0.567 nan 8.270 nan 0.000 0.508 215 S N -0.301 115.194 115.700 -0.343 0.000 2.632 215 S HA 0.551 5.021 4.470 -0.000 0.000 0.289 215 S C -0.967 173.392 174.600 -0.402 0.000 1.115 215 S CA -0.992 57.010 58.200 -0.330 0.000 0.889 215 S CB 1.344 64.311 63.200 -0.388 0.000 1.116 215 S HN 0.473 nan 8.310 nan 0.000 0.486 216 H N 0.309 119.383 119.070 0.006 0.000 2.459 216 H HA 0.711 5.266 4.556 -0.000 0.000 0.332 216 H C -0.373 174.989 175.328 0.056 0.000 1.094 216 H CA -0.504 55.562 56.048 0.029 0.000 1.224 216 H CB 1.661 31.440 29.762 0.029 0.000 1.449 216 H HN 0.912 nan 8.280 nan 0.000 0.484 217 A N 4.394 127.333 122.820 0.199 0.000 2.318 217 A HA 0.593 4.913 4.320 -0.000 0.000 0.324 217 A C -0.295 177.473 177.584 0.306 0.000 1.170 217 A CA -0.680 51.494 52.037 0.229 0.000 0.810 217 A CB 0.546 19.693 19.000 0.246 0.000 1.198 217 A HN 0.668 nan 8.150 nan 0.000 0.484 218 I N 2.453 123.229 120.570 0.344 0.000 2.439 218 I HA 0.278 4.448 4.170 -0.000 0.000 0.283 218 I C -1.244 175.118 176.117 0.409 0.000 1.023 218 I CA -0.200 61.284 61.300 0.308 0.000 1.100 218 I CB 1.526 39.640 38.000 0.189 0.000 1.238 218 I HN 0.694 nan 8.210 nan 0.000 0.445 219 F N 7.414 127.461 119.950 0.162 0.000 2.415 219 F HA 0.574 5.101 4.527 -0.000 0.000 0.348 219 F C -0.443 175.387 175.800 0.050 0.000 1.119 219 F CA -0.445 57.554 58.000 -0.002 0.000 1.069 219 F CB 1.202 40.041 39.000 -0.268 0.000 1.124 219 F HN 0.043 nan 8.300 nan 0.000 0.472 220 V N 7.816 127.644 119.914 -0.143 0.000 2.407 220 V HA 0.382 4.502 4.120 -0.000 0.000 0.291 220 V C -0.138 175.942 176.094 -0.025 0.000 1.018 220 V CA -0.738 61.559 62.300 -0.006 0.000 0.842 220 V CB 1.407 33.226 31.823 -0.006 0.000 0.996 220 V HN 0.549 nan 8.190 nan 0.000 0.426 221 I N 3.792 124.430 120.570 0.112 0.000 2.330 221 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 221 I C 0.185 176.344 176.117 0.071 0.000 1.001 221 I CA -0.082 61.292 61.300 0.123 0.000 1.193 221 I CB 1.704 39.833 38.000 0.215 0.000 1.345 221 I HN 0.492 nan 8.210 nan 0.000 0.461 222 T N 7.458 122.042 114.554 0.049 0.000 2.767 222 T HA 0.576 4.925 4.350 -0.000 0.000 0.284 222 T C -0.034 174.694 174.700 0.045 0.000 0.973 222 T CA -0.219 61.906 62.100 0.042 0.000 0.996 222 T CB 0.800 69.688 68.868 0.033 0.000 0.927 222 T HN 0.295 nan 8.240 nan 0.000 0.456 223 I N 3.333 123.930 120.570 0.045 0.000 2.411 223 I HA 0.338 4.508 4.170 -0.000 0.000 0.284 223 I C 0.262 176.426 176.117 0.079 0.000 1.012 223 I CA -0.689 60.649 61.300 0.063 0.000 1.119 223 I CB 1.568 39.594 38.000 0.044 0.000 1.261 223 I HN 0.496 nan 8.210 nan 0.000 0.448 224 E N 4.698 124.953 120.200 0.092 0.000 2.204 224 E HA 0.499 4.849 4.350 -0.000 0.000 0.276 224 E C -1.307 175.303 176.600 0.017 0.000 0.974 224 E CA -0.607 55.824 56.400 0.052 0.000 0.815 224 E CB 2.781 32.511 29.700 0.050 0.000 1.119 224 E HN 0.519 nan 8.360 nan 0.000 0.393 225 C N 2.120 121.363 119.300 -0.094 0.000 2.535 225 C HA 0.513 4.973 4.460 -0.000 0.000 0.319 225 C C -0.643 174.232 174.990 -0.193 0.000 1.171 225 C CA -0.349 58.475 59.018 -0.324 0.000 1.394 225 C CB 0.960 28.426 27.740 -0.456 0.000 1.990 225 C HN 0.662 nan 8.230 nan 0.000 0.466 226 S N 3.885 119.471 115.700 -0.190 0.000 2.498 226 S HA 0.732 5.202 4.470 -0.000 0.000 0.317 226 S C -0.986 173.560 174.600 -0.090 0.000 1.090 226 S CA -0.287 57.861 58.200 -0.087 0.000 1.089 226 S CB 0.730 63.911 63.200 -0.032 0.000 0.997 226 S HN 0.918 nan 8.310 nan 0.000 0.470 227 E N 3.051 123.232 120.200 -0.032 0.000 2.321 227 E HA 0.487 4.836 4.350 -0.000 0.000 0.278 227 E C -1.535 175.098 176.600 0.055 0.000 0.902 227 E CA -1.030 55.366 56.400 -0.006 0.000 0.758 227 E CB 1.322 31.009 29.700 -0.021 0.000 1.213 227 E HN 0.344 nan 8.360 nan 0.000 0.426 228 V N 3.224 123.162 119.914 0.040 0.000 2.479 228 V HA 0.336 4.456 4.120 -0.000 0.000 0.281 228 V C 1.004 177.163 176.094 0.108 0.000 1.031 228 V CA 0.722 63.057 62.300 0.059 0.000 1.038 228 V CB 0.583 32.420 31.823 0.023 0.000 0.981 228 V HN 0.763 nan 8.190 nan 0.000 0.478 229 G N 3.505 112.437 108.800 0.221 0.000 2.543 229 G HA2 0.426 4.386 3.960 -0.000 0.000 0.290 229 G HA3 0.426 4.386 3.960 -0.000 0.000 0.290 229 G C 0.749 175.710 174.900 0.101 0.000 1.310 229 G CA -0.820 44.385 45.100 0.176 0.000 1.025 229 G HN 0.668 nan 8.290 nan 0.000 0.502 230 L N -0.023 121.235 121.223 0.059 0.000 2.362 230 L HA 0.013 4.353 4.340 -0.000 0.000 0.219 230 L C 1.904 178.805 176.870 0.051 0.000 1.134 230 L CA 1.012 55.876 54.840 0.041 0.000 0.807 230 L CB -0.255 41.816 42.059 0.021 0.000 0.927 230 L HN 0.648 nan 8.230 nan 0.000 0.447 231 D N -0.558 119.893 120.400 0.085 0.000 2.340 231 D HA 0.020 4.660 4.640 -0.000 0.000 0.220 231 D C 1.512 177.847 176.300 0.058 0.000 1.039 231 D CA 0.661 54.709 54.000 0.079 0.000 0.866 231 D CB 0.049 40.918 40.800 0.116 0.000 0.913 231 D HN 0.197 nan 8.370 nan 0.000 0.523 232 G N -1.051 107.781 108.800 0.054 0.000 2.189 232 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.267 232 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.267 232 G C 0.361 175.247 174.900 -0.023 0.000 0.975 232 G CA 0.669 45.780 45.100 0.018 0.000 0.644 232 G HN 0.890 nan 8.290 nan 0.000 0.537 233 E N -0.256 119.908 120.200 -0.061 0.000 2.283 233 E HA 0.658 5.008 4.350 -0.000 0.000 0.271 233 E C -0.078 176.318 176.600 -0.340 0.000 1.031 233 E CA -0.232 56.031 56.400 -0.228 0.000 0.868 233 E CB 0.503 29.997 29.700 -0.343 0.000 1.094 233 E HN 0.661 nan 8.360 nan 0.000 0.401 234 N N 1.434 119.961 118.700 -0.287 0.000 2.415 234 N HA 0.084 4.824 4.740 -0.000 0.000 0.246 234 N C -0.913 174.424 175.510 -0.288 0.000 1.078 234 N CA -0.193 52.739 53.050 -0.198 0.000 0.942 234 N CB 0.208 38.636 38.487 -0.099 0.000 1.140 234 N HN 0.582 nan 8.380 nan 0.000 0.501 235 H N 3.948 123.000 119.070 -0.031 0.000 2.467 235 H HA 0.355 4.911 4.556 -0.000 0.000 0.326 235 H C -0.118 175.180 175.328 -0.050 0.000 1.094 235 H CA -0.288 55.737 56.048 -0.039 0.000 1.253 235 H CB 1.152 30.890 29.762 -0.041 0.000 1.439 235 H HN 0.418 nan 8.280 nan 0.000 0.479 236 I N 3.373 123.976 120.570 0.055 0.000 2.474 236 I HA 0.381 4.551 4.170 -0.000 0.000 0.294 236 I C 0.162 176.275 176.117 -0.006 0.000 1.005 236 I CA -0.588 60.715 61.300 0.005 0.000 1.113 236 I CB 1.707 39.701 38.000 -0.009 0.000 1.289 236 I HN 0.326 nan 8.210 nan 0.000 0.436 237 R N 4.377 124.858 120.500 -0.032 0.000 2.750 237 R HA 0.810 5.150 4.340 -0.000 0.000 0.281 237 R C -1.582 174.697 176.300 -0.035 0.000 0.972 237 R CA -0.899 55.172 56.100 -0.048 0.000 0.912 237 R CB 2.891 33.150 30.300 -0.070 0.000 1.187 237 R HN 0.307 nan 8.270 nan 0.000 0.464 238 V N 1.214 121.109 119.914 -0.032 0.000 2.569 238 V HA 0.577 4.697 4.120 -0.000 0.000 0.301 238 V C -0.074 176.018 176.094 -0.003 0.000 1.044 238 V CA -0.848 61.447 62.300 -0.009 0.000 0.874 238 V CB 1.969 33.787 31.823 -0.008 0.000 1.002 238 V HN 0.963 nan 8.190 nan 0.000 0.424 239 G N 2.799 111.611 108.800 0.020 0.000 2.452 239 G HA2 0.659 4.619 3.960 -0.000 0.000 0.324 239 G HA3 0.659 4.619 3.960 -0.000 0.000 0.324 239 G C -1.153 173.775 174.900 0.047 0.000 1.214 239 G CA -0.696 44.429 45.100 0.041 0.000 0.947 239 G HN 0.617 nan 8.290 nan 0.000 0.478 240 K N 1.640 122.073 120.400 0.055 0.000 2.274 240 K HA 0.497 4.817 4.320 -0.000 0.000 0.262 240 K C -1.310 175.331 176.600 0.069 0.000 0.961 240 K CA -0.822 55.499 56.287 0.056 0.000 0.833 240 K CB 1.523 34.052 32.500 0.049 0.000 1.102 240 K HN 0.297 nan 8.250 nan 0.000 0.436 241 L N 5.365 126.633 121.223 0.074 0.000 2.277 241 L HA 0.376 4.716 4.340 -0.000 0.000 0.284 241 L C -1.193 175.739 176.870 0.104 0.000 1.028 241 L CA -0.225 54.665 54.840 0.083 0.000 0.835 241 L CB 0.738 42.844 42.059 0.078 0.000 1.215 241 L HN 0.574 nan 8.230 nan 0.000 0.425 242 N N 6.070 124.830 118.700 0.101 0.000 2.419 242 N HA 0.374 5.114 4.740 -0.000 0.000 0.264 242 N C -1.142 174.443 175.510 0.125 0.000 1.031 242 N CA -0.164 52.955 53.050 0.116 0.000 0.951 242 N CB 1.697 40.245 38.487 0.102 0.000 1.101 242 N HN 0.542 nan 8.380 nan 0.000 0.488 243 L N 2.793 124.106 121.223 0.150 0.000 2.318 243 L HA 0.435 4.775 4.340 -0.000 0.000 0.277 243 L C -0.544 176.416 176.870 0.150 0.000 1.008 243 L CA -0.730 54.175 54.840 0.109 0.000 0.846 243 L CB 1.560 43.660 42.059 0.069 0.000 1.220 243 L HN 0.070 nan 8.230 nan 0.000 0.423 244 V N 1.374 121.382 119.914 0.158 0.000 2.448 244 V HA 0.368 4.488 4.120 -0.000 0.000 0.295 244 V C -0.681 175.531 176.094 0.196 0.000 1.025 244 V CA -0.535 61.883 62.300 0.197 0.000 0.859 244 V CB 2.003 33.952 31.823 0.209 0.000 0.988 244 V HN 0.565 nan 8.190 nan 0.000 0.431 245 D N 4.840 125.352 120.400 0.186 0.000 2.460 245 D HA 0.415 5.055 4.640 -0.000 0.000 0.232 245 D C -0.244 176.159 176.300 0.173 0.000 1.079 245 D CA -0.236 53.856 54.000 0.154 0.000 0.864 245 D CB 0.932 41.805 40.800 0.122 0.000 1.048 245 D HN 0.385 nan 8.370 nan 0.000 0.523 246 L N 1.798 123.140 121.223 0.198 0.000 2.453 246 L HA 0.451 4.791 4.340 -0.000 0.000 0.261 246 L C 1.243 178.151 176.870 0.063 0.000 1.179 246 L CA -0.890 54.112 54.840 0.271 0.000 0.813 246 L CB 0.679 42.895 42.059 0.261 0.000 1.110 246 L HN 0.401 nan 8.230 nan 0.000 0.466 247 A N 1.112 123.855 122.820 -0.129 0.000 2.492 247 A HA 0.353 4.672 4.320 -0.000 0.000 0.236 247 A C 0.659 178.141 177.584 -0.170 0.000 1.078 247 A CA 0.159 52.019 52.037 -0.295 0.000 0.773 247 A CB -0.143 18.523 19.000 -0.557 0.000 1.023 247 A HN 0.828 nan 8.150 nan 0.000 0.504 248 G N 0.278 108.985 108.800 -0.154 0.000 2.305 248 G HA2 0.315 4.275 3.960 -0.000 0.000 0.243 248 G HA3 0.315 4.275 3.960 -0.000 0.000 0.243 248 G C 1.084 175.877 174.900 -0.179 0.000 1.288 248 G CA 0.396 45.409 45.100 -0.145 0.000 0.901 248 G HN 1.484 nan 8.290 nan 0.000 0.516 249 S N 1.256 116.799 115.700 -0.261 0.000 2.507 249 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 249 S C 1.794 176.324 174.600 -0.117 0.000 0.988 249 S CA 1.167 59.182 58.200 -0.309 0.000 0.944 249 S CB 0.007 62.911 63.200 -0.493 0.000 0.762 249 S HN 0.783 nan 8.310 nan 0.000 0.526 250 E N 2.223 122.374 120.200 -0.081 0.000 2.409 250 E HA -0.146 4.204 4.350 -0.000 0.000 0.198 250 E C 0.621 177.204 176.600 -0.030 0.000 1.024 250 E CA 0.400 56.777 56.400 -0.038 0.000 0.861 250 E CB -0.448 29.232 29.700 -0.034 0.000 0.788 250 E HN 0.595 nan 8.360 nan 0.000 0.521 251 R N 1.446 121.918 120.500 -0.046 0.000 4.680 251 R HA 0.239 4.579 4.340 -0.000 0.000 0.222 251 R C 0.115 176.403 176.300 -0.019 0.000 1.803 251 R CA 0.080 56.161 56.100 -0.033 0.000 1.560 251 R CB 0.115 30.387 30.300 -0.046 0.000 1.412 251 R HN 0.253 nan 8.270 nan 0.000 0.815 266 T N 0.296 114.844 114.554 -0.010 0.000 2.869 266 T HA -0.157 4.193 4.350 -0.000 0.000 0.270 266 T C 1.669 176.360 174.700 -0.015 0.000 1.082 266 T CA 2.350 64.439 62.100 -0.018 0.000 1.123 266 T CB -0.488 68.370 68.868 -0.017 0.000 0.856 266 T HN 0.289 nan 8.240 nan 0.000 0.499 267 K N 0.275 120.672 120.400 -0.006 0.000 2.152 267 K HA 0.127 4.447 4.320 -0.000 0.000 0.206 267 K C 0.597 177.192 176.600 -0.008 0.000 1.048 267 K CA 0.232 56.516 56.287 -0.004 0.000 0.933 267 K CB -0.313 32.187 32.500 0.000 0.000 0.721 267 K HN 0.617 nan 8.250 nan 0.000 0.447 268 I N 2.267 122.833 120.570 -0.007 0.000 2.505 268 I HA -0.059 4.110 4.170 -0.000 0.000 0.287 268 I C 0.357 176.469 176.117 -0.008 0.000 1.104 268 I CA -0.318 60.979 61.300 -0.004 0.000 1.387 268 I CB 0.238 38.239 38.000 0.001 0.000 1.404 268 I HN 0.161 nan 8.210 nan 0.000 0.528 269 N N 7.094 125.792 118.700 -0.003 0.000 2.420 269 N HA 0.090 4.829 4.740 -0.000 0.000 0.262 269 N C 0.774 176.304 175.510 0.033 0.000 1.144 269 N CA -0.011 53.048 53.050 0.014 0.000 0.952 269 N CB 1.130 39.631 38.487 0.023 0.000 1.081 269 N HN 0.615 nan 8.380 nan 0.000 0.480 270 L N 2.429 123.666 121.223 0.024 0.000 2.201 270 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 270 L C 2.219 179.096 176.870 0.012 0.000 1.105 270 L CA 0.678 55.525 54.840 0.011 0.000 0.775 270 L CB -0.110 41.947 42.059 -0.004 0.000 0.913 270 L HN 0.503 nan 8.230 nan 0.000 0.440 271 S N -0.344 115.383 115.700 0.044 0.000 2.395 271 S HA -0.013 4.456 4.470 -0.000 0.000 0.225 271 S C 1.934 176.497 174.600 -0.062 0.000 1.027 271 S CA 0.704 58.882 58.200 -0.037 0.000 0.965 271 S CB -0.030 63.097 63.200 -0.122 0.000 0.812 271 S HN 0.267 nan 8.310 nan 0.000 0.482 272 L N 1.628 122.883 121.223 0.053 0.000 2.017 272 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 272 L C 2.792 179.644 176.870 -0.030 0.000 1.073 272 L CA 1.617 56.477 54.840 0.033 0.000 0.745 272 L CB -0.826 41.271 42.059 0.063 0.000 0.894 272 L HN 0.446 nan 8.230 nan 0.000 0.432 273 S N 0.079 115.768 115.700 -0.019 0.000 2.370 273 S HA -0.212 4.258 4.470 -0.000 0.000 0.226 273 S C 2.143 176.723 174.600 -0.034 0.000 1.033 273 S CA 1.002 59.187 58.200 -0.026 0.000 1.011 273 S CB -0.558 62.641 63.200 -0.002 0.000 0.852 273 S HN 0.374 nan 8.310 nan 0.000 0.457 274 A N 1.877 124.677 122.820 -0.034 0.000 1.902 274 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 274 A C 2.245 179.789 177.584 -0.067 0.000 1.181 274 A CA 1.525 53.537 52.037 -0.041 0.000 0.623 274 A CB -0.952 18.027 19.000 -0.036 0.000 0.818 274 A HN 0.515 nan 8.150 nan 0.000 0.443 275 L N 0.294 121.463 121.223 -0.089 0.000 2.012 275 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 275 L C 2.423 179.228 176.870 -0.108 0.000 1.073 275 L CA 2.451 57.224 54.840 -0.113 0.000 0.748 275 L CB -1.177 40.801 42.059 -0.135 0.000 0.891 275 L HN 0.319 nan 8.230 nan 0.000 0.431 276 G N -0.922 107.781 108.800 -0.162 0.000 2.446 276 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.217 276 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.217 276 G C 1.439 176.390 174.900 0.084 0.000 1.168 276 G CA 0.917 45.906 45.100 -0.186 0.000 0.771 276 G HN 0.472 nan 8.290 nan 0.000 0.551 277 N N 0.279 118.996 118.700 0.029 0.000 2.188 277 N HA -0.074 4.666 4.740 -0.000 0.000 0.184 277 N C 2.319 177.813 175.510 -0.027 0.000 1.018 277 N CA 0.921 53.988 53.050 0.030 0.000 0.858 277 N CB -0.546 37.946 38.487 0.008 0.000 0.989 277 N HN 0.200 nan 8.380 nan 0.000 0.426 278 V N 1.829 121.694 119.914 -0.081 0.000 2.233 278 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 278 V C 2.281 178.325 176.094 -0.083 0.000 1.050 278 V CA 1.298 63.498 62.300 -0.166 0.000 1.010 278 V CB -0.460 31.244 31.823 -0.197 0.000 0.637 278 V HN 0.213 nan 8.190 nan 0.000 0.444 279 I N -0.079 120.489 120.570 -0.004 0.000 2.151 279 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 279 I C 2.588 178.742 176.117 0.061 0.000 1.080 279 I CA 1.966 63.301 61.300 0.059 0.000 1.339 279 I CB -0.451 37.627 38.000 0.130 0.000 1.039 279 I HN 0.270 nan 8.210 nan 0.000 0.409 280 S N 0.468 116.220 115.700 0.086 0.000 2.368 280 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 280 S C 2.215 176.825 174.600 0.016 0.000 1.030 280 S CA 1.292 59.528 58.200 0.061 0.000 0.999 280 S CB -0.361 62.894 63.200 0.092 0.000 0.844 280 S HN 0.556 nan 8.310 nan 0.000 0.459 281 A N 1.266 124.079 122.820 -0.012 0.000 1.930 281 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 281 A C 2.050 179.609 177.584 -0.042 0.000 1.175 281 A CA 1.023 53.036 52.037 -0.039 0.000 0.627 281 A CB -0.668 18.278 19.000 -0.091 0.000 0.815 281 A HN 0.452 nan 8.150 nan 0.000 0.443 282 L N -0.302 120.895 121.223 -0.044 0.000 2.275 282 L HA -0.103 4.237 4.340 -0.000 0.000 0.215 282 L C 1.862 178.737 176.870 0.008 0.000 1.119 282 L CA 1.243 56.072 54.840 -0.018 0.000 0.790 282 L CB -0.039 42.021 42.059 0.001 0.000 0.919 282 L HN 0.470 nan 8.230 nan 0.000 0.443 283 V N -4.856 115.065 119.914 0.011 0.000 3.346 283 V HA 0.139 4.259 4.120 -0.000 0.000 0.309 283 V C 1.149 177.249 176.094 0.009 0.000 1.457 283 V CA 0.233 62.542 62.300 0.016 0.000 1.069 283 V CB 0.023 31.861 31.823 0.025 0.000 0.944 283 V HN 0.335 nan 8.190 nan 0.000 0.449 284 D N 1.313 121.716 120.400 0.006 0.000 2.363 284 D HA 0.177 4.817 4.640 -0.000 0.000 0.220 284 D C 1.735 178.038 176.300 0.005 0.000 0.994 284 D CA 0.953 54.955 54.000 0.004 0.000 0.890 284 D CB -0.035 40.767 40.800 0.004 0.000 0.906 284 D HN 0.986 nan 8.370 nan 0.000 0.530 285 G N -0.215 108.590 108.800 0.007 0.000 2.143 285 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.249 285 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.249 285 G C 0.082 174.988 174.900 0.009 0.000 0.981 285 G CA 0.359 45.464 45.100 0.008 0.000 0.665 285 G HN 0.529 nan 8.290 nan 0.000 0.528 286 K N 0.031 120.437 120.400 0.010 0.000 2.350 286 K HA 0.621 4.941 4.320 -0.000 0.000 0.241 286 K C 0.367 176.976 176.600 0.014 0.000 0.994 286 K CA -0.188 56.107 56.287 0.012 0.000 0.839 286 K CB 1.632 34.139 32.500 0.011 0.000 1.244 286 K HN 0.390 nan 8.250 nan 0.000 0.443 287 S N 0.613 116.324 115.700 0.018 0.000 2.700 287 S HA 0.138 4.608 4.470 -0.000 0.000 0.321 287 S C -0.280 174.336 174.600 0.027 0.000 1.161 287 S CA -0.390 57.824 58.200 0.022 0.000 1.078 287 S CB -0.210 63.005 63.200 0.025 0.000 1.302 287 S HN 0.416 nan 8.310 nan 0.000 0.540 288 T N 2.723 117.290 114.554 0.022 0.000 2.885 288 T HA 0.297 4.647 4.350 -0.000 0.000 0.285 288 T C -0.318 174.404 174.700 0.037 0.000 1.019 288 T CA -0.531 61.588 62.100 0.032 0.000 1.010 288 T CB 0.759 69.635 68.868 0.014 0.000 1.022 288 T HN 0.830 nan 8.240 nan 0.000 0.466 289 H N 3.208 122.263 119.070 -0.023 0.000 3.070 289 H HA 0.151 4.707 4.556 -0.000 0.000 0.313 289 H C -0.317 174.962 175.328 -0.081 0.000 0.997 289 H CA -0.078 55.950 56.048 -0.034 0.000 1.438 289 H CB 0.102 29.849 29.762 -0.025 0.000 1.455 289 H HN 0.229 nan 8.280 nan 0.000 0.575 290 I N 8.785 128.972 120.570 -0.639 0.000 2.306 290 I HA 0.163 4.332 4.170 -0.000 0.000 0.288 290 I C -2.112 173.450 176.117 -0.925 0.000 1.036 290 I CA -2.743 58.142 61.300 -0.692 0.000 1.221 290 I CB 1.085 38.664 38.000 -0.702 0.000 1.385 290 I HN 0.679 nan 8.210 nan 0.000 0.472 291 P HA 0.115 nan 4.420 nan 0.000 0.218 291 P C 0.477 177.664 177.300 -0.189 0.000 1.793 291 P CA -0.202 62.716 63.100 -0.304 0.000 0.941 291 P CB -0.176 31.494 31.700 -0.050 0.000 1.919 292 Y N 1.235 121.471 120.300 -0.107 0.000 2.207 292 Y HA -0.253 4.297 4.550 -0.000 0.000 0.287 292 Y C 2.946 178.824 175.900 -0.038 0.000 1.156 292 Y CA 2.266 60.326 58.100 -0.067 0.000 1.182 292 Y CB -1.596 36.826 38.460 -0.063 0.000 0.979 292 Y HN 0.163 nan 8.280 nan 0.000 0.521 293 R N 0.532 121.118 120.500 0.143 0.000 2.316 293 R HA -0.055 4.285 4.340 -0.000 0.000 0.202 293 R C 1.243 177.576 176.300 0.056 0.000 1.029 293 R CA 1.575 57.728 56.100 0.090 0.000 1.018 293 R CB -1.333 29.021 30.300 0.090 0.000 0.888 293 R HN 0.316 nan 8.270 nan 0.000 0.471 294 D N 0.089 120.518 120.400 0.048 0.000 2.371 294 D HA 0.000 4.640 4.640 -0.000 0.000 0.221 294 D C 0.251 176.556 176.300 0.009 0.000 0.986 294 D CA 1.394 55.410 54.000 0.027 0.000 0.899 294 D CB 0.274 41.088 40.800 0.023 0.000 0.902 294 D HN 0.619 nan 8.370 nan 0.000 0.530 295 S N -1.860 113.843 115.700 0.005 0.000 2.565 295 S HA 0.320 4.790 4.470 -0.000 0.000 0.269 295 S C 0.625 175.216 174.600 -0.016 0.000 1.153 295 S CA -0.900 57.293 58.200 -0.012 0.000 0.835 295 S CB 2.156 65.337 63.200 -0.032 0.000 1.122 295 S HN -0.337 nan 8.310 nan 0.000 0.462 296 K N 0.414 120.800 120.400 -0.022 0.000 2.063 296 K HA -0.030 4.290 4.320 -0.000 0.000 0.208 296 K C 1.845 178.417 176.600 -0.047 0.000 1.048 296 K CA 1.344 57.615 56.287 -0.026 0.000 0.928 296 K CB -1.033 31.460 32.500 -0.011 0.000 0.713 296 K HN 0.574 nan 8.250 nan 0.000 0.442 297 L N 1.612 122.782 121.223 -0.089 0.000 2.017 297 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 297 L C 2.318 179.123 176.870 -0.108 0.000 1.073 297 L CA 2.466 57.215 54.840 -0.152 0.000 0.745 297 L CB -1.105 40.761 42.059 -0.323 0.000 0.894 297 L HN 0.422 nan 8.230 nan 0.000 0.432 298 T N -3.817 110.696 114.554 -0.068 0.000 2.951 298 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 298 T C 2.103 176.841 174.700 0.064 0.000 1.073 298 T CA 0.498 62.603 62.100 0.009 0.000 1.134 298 T CB -0.376 68.512 68.868 0.033 0.000 0.884 298 T HN 0.268 nan 8.240 nan 0.000 0.479 299 R N 0.157 120.670 120.500 0.023 0.000 2.066 299 R HA 0.112 4.452 4.340 -0.000 0.000 0.232 299 R C 2.377 178.650 176.300 -0.046 0.000 1.131 299 R CA 0.964 57.062 56.100 -0.004 0.000 0.955 299 R CB -0.827 29.468 30.300 -0.009 0.000 0.851 299 R HN 0.323 nan 8.270 nan 0.000 0.432 300 L N 0.987 122.186 121.223 -0.040 0.000 2.083 300 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 300 L C 1.739 178.583 176.870 -0.042 0.000 1.083 300 L CA 1.626 56.444 54.840 -0.036 0.000 0.752 300 L CB -0.246 41.798 42.059 -0.024 0.000 0.899 300 L HN 0.123 nan 8.230 nan 0.000 0.433 301 L N -0.818 120.373 121.223 -0.053 0.000 2.728 301 L HA 0.068 4.408 4.340 -0.000 0.000 0.235 301 L C 1.869 178.701 176.870 -0.063 0.000 1.197 301 L CA 0.044 54.852 54.840 -0.053 0.000 0.992 301 L CB -0.270 41.738 42.059 -0.086 0.000 1.263 301 L HN 0.448 nan 8.230 nan 0.000 0.484 302 Q N 0.733 120.447 119.800 -0.144 0.000 2.061 302 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 302 Q C 1.406 177.217 176.000 -0.314 0.000 0.984 302 Q CA 2.008 57.566 55.803 -0.408 0.000 0.846 302 Q CB 0.239 28.581 28.738 -0.660 0.000 0.902 302 Q HN 0.431 nan 8.270 nan 0.000 0.421 303 D N -0.409 119.885 120.400 -0.177 0.000 2.144 303 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 303 D C 1.913 178.209 176.300 -0.007 0.000 0.984 303 D CA 1.286 55.237 54.000 -0.082 0.000 0.834 303 D CB -0.038 40.740 40.800 -0.038 0.000 0.955 303 D HN 0.224 nan 8.370 nan 0.000 0.465 304 S N -0.070 115.638 115.700 0.014 0.000 2.447 304 S HA -0.033 4.437 4.470 -0.000 0.000 0.233 304 S C 1.195 175.856 174.600 0.101 0.000 1.006 304 S CA 0.418 58.661 58.200 0.070 0.000 0.957 304 S CB 0.221 63.470 63.200 0.082 0.000 0.773 304 S HN 0.228 nan 8.310 nan 0.000 0.507 305 L N 1.151 122.435 121.223 0.100 0.000 2.502 305 L HA 0.539 4.879 4.340 -0.000 0.000 0.247 305 L C 0.941 177.937 176.870 0.209 0.000 1.180 305 L CA -0.374 54.564 54.840 0.164 0.000 0.956 305 L CB 0.712 42.885 42.059 0.191 0.000 1.282 305 L HN 0.295 nan 8.230 nan 0.000 0.470 306 G N 0.580 109.465 108.800 0.142 0.000 2.163 306 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.213 306 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.213 306 G C 0.244 175.197 174.900 0.089 0.000 0.991 306 G CA -0.210 44.971 45.100 0.136 0.000 0.653 306 G HN 0.778 nan 8.290 nan 0.000 0.518 307 G N -0.324 108.507 108.800 0.052 0.000 3.257 307 G HA2 0.487 4.447 3.960 -0.000 0.000 0.205 307 G HA3 0.487 4.447 3.960 -0.000 0.000 0.205 307 G C -0.220 174.700 174.900 0.032 0.000 1.234 307 G CA 0.174 45.282 45.100 0.014 0.000 0.918 307 G HN 0.625 nan 8.290 nan 0.000 0.602 308 N N 0.835 119.550 118.700 0.025 0.000 3.124 308 N HA 0.530 5.270 4.740 -0.000 0.000 0.284 308 N C -0.335 175.224 175.510 0.081 0.000 1.209 308 N CA 0.377 53.461 53.050 0.057 0.000 1.149 308 N CB -0.335 38.176 38.487 0.041 0.000 1.434 308 N HN 0.786 nan 8.380 nan 0.000 0.529 309 A N 1.367 124.238 122.820 0.086 0.000 2.597 309 A HA 0.468 4.788 4.320 -0.000 0.000 0.292 309 A C -1.192 176.424 177.584 0.054 0.000 1.057 309 A CA -0.937 51.155 52.037 0.091 0.000 0.674 309 A CB 1.005 20.051 19.000 0.077 0.000 1.278 309 A HN 0.344 nan 8.150 nan 0.000 0.416 310 K N 0.659 121.073 120.400 0.024 0.000 2.138 310 K HA 0.729 5.049 4.320 -0.000 0.000 0.263 310 K C -0.935 175.686 176.600 0.034 0.000 0.965 310 K CA -0.316 55.959 56.287 -0.020 0.000 0.868 310 K CB 1.890 34.322 32.500 -0.113 0.000 1.083 310 K HN 0.631 nan 8.250 nan 0.000 0.443 311 T N 0.986 115.569 114.554 0.048 0.000 2.912 311 T HA 0.382 4.732 4.350 -0.000 0.000 0.299 311 T C -1.049 173.682 174.700 0.052 0.000 1.052 311 T CA -0.710 61.446 62.100 0.094 0.000 0.996 311 T CB 1.729 70.699 68.868 0.170 0.000 1.070 311 T HN 0.186 nan 8.240 nan 0.000 0.465 312 V N 3.446 123.374 119.914 0.025 0.000 2.588 312 V HA 0.563 4.682 4.120 -0.000 0.000 0.304 312 V C -0.352 175.590 176.094 -0.254 0.000 1.042 312 V CA -0.854 61.425 62.300 -0.034 0.000 0.877 312 V CB 1.840 33.707 31.823 0.073 0.000 0.996 312 V HN 0.919 nan 8.190 nan 0.000 0.425 313 M N 5.495 124.864 119.600 -0.386 0.000 2.205 313 M HA 0.629 5.109 4.480 -0.000 0.000 0.344 313 M C -1.487 174.604 176.300 -0.349 0.000 1.085 313 M CA -0.463 54.367 55.300 -0.784 0.000 1.001 313 M CB 1.484 33.613 32.600 -0.785 0.000 1.626 313 M HN 0.460 nan 8.290 nan 0.000 0.442 314 V N 4.995 124.751 119.914 -0.263 0.000 2.350 314 V HA 0.548 4.668 4.120 -0.000 0.000 0.276 314 V C 0.212 176.270 176.094 -0.060 0.000 1.028 314 V CA -0.740 61.514 62.300 -0.077 0.000 0.860 314 V CB 0.855 32.711 31.823 0.056 0.000 0.990 314 V HN 0.917 nan 8.190 nan 0.000 0.453 315 A N 4.630 127.398 122.820 -0.088 0.000 2.294 315 A HA 0.536 4.856 4.320 -0.000 0.000 0.316 315 A C 0.113 177.694 177.584 -0.004 0.000 1.359 315 A CA -0.461 51.564 52.037 -0.020 0.000 0.956 315 A CB -0.372 18.534 19.000 -0.157 0.000 1.155 315 A HN 0.883 nan 8.150 nan 0.000 0.544 316 N N 0.703 119.441 118.700 0.063 0.000 2.472 316 N HA 0.496 5.236 4.740 -0.000 0.000 0.277 316 N C -0.313 175.226 175.510 0.048 0.000 1.081 316 N CA -0.195 52.888 53.050 0.055 0.000 0.973 316 N CB 1.947 40.475 38.487 0.068 0.000 1.105 316 N HN 0.589 nan 8.380 nan 0.000 0.470 317 V N -1.245 118.693 119.914 0.041 0.000 3.078 317 V HA 0.953 5.073 4.120 -0.000 0.000 0.311 317 V C 0.213 176.336 176.094 0.049 0.000 1.138 317 V CA -0.920 61.403 62.300 0.038 0.000 1.007 317 V CB 1.538 33.376 31.823 0.025 0.000 1.045 317 V HN 0.581 nan 8.190 nan 0.000 0.432 318 G N 0.819 109.646 108.800 0.044 0.000 2.489 318 G HA2 0.757 4.717 3.960 -0.000 0.000 0.327 318 G HA3 0.757 4.717 3.960 -0.000 0.000 0.327 318 G C -1.995 172.934 174.900 0.049 0.000 1.189 318 G CA -1.371 43.758 45.100 0.049 0.000 0.962 318 G HN 0.666 nan 8.290 nan 0.000 0.486 319 P HA 0.179 nan 4.420 nan 0.000 0.245 319 P C 0.682 178.007 177.300 0.042 0.000 1.203 319 P CA 0.298 63.427 63.100 0.047 0.000 0.792 319 P CB 0.522 32.241 31.700 0.033 0.000 0.997 320 A N 0.810 123.656 122.820 0.044 0.000 2.354 320 A HA 0.360 4.680 4.320 -0.000 0.000 0.269 320 A C 1.708 179.278 177.584 -0.022 0.000 1.109 320 A CA 0.198 52.261 52.037 0.044 0.000 0.800 320 A CB 0.268 19.320 19.000 0.085 0.000 1.045 320 A HN 0.158 nan 8.150 nan 0.000 0.489 321 S N 1.583 117.274 115.700 -0.015 0.000 2.392 321 S HA -0.319 4.151 4.470 -0.000 0.000 0.232 321 S C 1.655 176.179 174.600 -0.127 0.000 1.041 321 S CA 2.054 60.229 58.200 -0.041 0.000 1.026 321 S CB -0.854 62.356 63.200 0.017 0.000 0.845 321 S HN 0.905 nan 8.310 nan 0.000 0.465 322 Y N 3.243 123.250 120.300 -0.487 0.000 2.274 322 Y HA 0.004 4.554 4.550 -0.000 0.000 0.290 322 Y C 1.497 177.227 175.900 -0.283 0.000 1.145 322 Y CA 1.520 59.286 58.100 -0.557 0.000 1.203 322 Y CB -0.316 37.410 38.460 -1.223 0.000 0.984 322 Y HN 0.295 nan 8.280 nan 0.000 0.533 323 N N -0.364 118.207 118.700 -0.216 0.000 2.238 323 N HA -0.006 4.733 4.740 -0.000 0.000 0.222 323 N C 1.678 177.125 175.510 -0.105 0.000 1.133 323 N CA 0.390 53.338 53.050 -0.171 0.000 0.854 323 N CB 0.607 39.061 38.487 -0.054 0.000 1.041 323 N HN 0.283 nan 8.380 nan 0.000 0.510 324 V N 1.996 121.850 119.914 -0.100 0.000 2.332 324 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 324 V C 2.557 178.639 176.094 -0.019 0.000 1.055 324 V CA 2.899 65.177 62.300 -0.035 0.000 1.038 324 V CB -0.280 31.530 31.823 -0.021 0.000 0.651 324 V HN 0.452 nan 8.190 nan 0.000 0.450 325 E N -0.657 119.513 120.200 -0.051 0.000 2.051 325 E HA -0.295 4.055 4.350 -0.000 0.000 0.192 325 E C 1.981 178.580 176.600 -0.001 0.000 0.991 325 E CA 1.545 57.931 56.400 -0.024 0.000 0.799 325 E CB -0.657 29.012 29.700 -0.052 0.000 0.748 325 E HN 0.747 nan 8.360 nan 0.000 0.449 326 E N 0.089 120.275 120.200 -0.024 0.000 2.150 326 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 326 E C 2.353 178.972 176.600 0.032 0.000 0.985 326 E CA 1.504 57.908 56.400 0.006 0.000 0.814 326 E CB -0.600 29.089 29.700 -0.019 0.000 0.752 326 E HN 0.569 nan 8.360 nan 0.000 0.466 327 T N 1.906 116.471 114.554 0.018 0.000 2.708 327 T HA -0.081 4.268 4.350 -0.000 0.000 0.266 327 T C 2.130 176.843 174.700 0.021 0.000 1.037 327 T CA 0.781 62.896 62.100 0.025 0.000 1.146 327 T CB -0.228 68.655 68.868 0.026 0.000 0.865 327 T HN 0.091 nan 8.240 nan 0.000 0.435 328 L N 0.696 121.945 121.223 0.043 0.000 2.046 328 L HA -0.143 4.196 4.340 -0.000 0.000 0.208 328 L C 2.924 179.817 176.870 0.038 0.000 1.077 328 L CA 1.255 56.129 54.840 0.057 0.000 0.747 328 L CB -1.127 41.000 42.059 0.114 0.000 0.896 328 L HN 0.304 nan 8.230 nan 0.000 0.432 329 T N -1.100 113.502 114.554 0.080 0.000 2.652 329 T HA -0.218 4.131 4.350 -0.000 0.000 0.267 329 T C 1.885 176.717 174.700 0.220 0.000 1.039 329 T CA 2.054 64.244 62.100 0.150 0.000 1.153 329 T CB -0.377 68.601 68.868 0.184 0.000 0.863 329 T HN 0.357 nan 8.240 nan 0.000 0.428 330 T N 2.458 117.134 114.554 0.204 0.000 2.635 330 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 330 T C 1.990 176.724 174.700 0.057 0.000 1.040 330 T CA 1.097 63.352 62.100 0.258 0.000 1.156 330 T CB -0.564 68.426 68.868 0.203 0.000 0.863 330 T HN 0.251 nan 8.240 nan 0.000 0.430 331 L N 0.183 121.328 121.223 -0.131 0.000 2.083 331 L HA -0.097 4.242 4.340 -0.000 0.000 0.209 331 L C 2.939 179.570 176.870 -0.399 0.000 1.083 331 L CA 1.368 55.960 54.840 -0.413 0.000 0.752 331 L CB -0.486 41.034 42.059 -0.899 0.000 0.899 331 L HN 0.187 nan 8.230 nan 0.000 0.433 332 R N -0.949 119.400 120.500 -0.251 0.000 2.073 332 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 332 R C 2.321 178.535 176.300 -0.144 0.000 1.134 332 R CA 1.720 57.750 56.100 -0.116 0.000 0.952 332 R CB -0.531 29.711 30.300 -0.096 0.000 0.850 332 R HN 0.279 nan 8.270 nan 0.000 0.433 333 Y N 0.487 120.768 120.300 -0.032 0.000 2.181 333 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 333 Y C 2.566 178.410 175.900 -0.094 0.000 1.146 333 Y CA 1.265 59.314 58.100 -0.085 0.000 1.164 333 Y CB -0.285 38.055 38.460 -0.199 0.000 0.982 333 Y HN 0.163 nan 8.280 nan 0.000 0.515 334 A N 0.188 123.030 122.820 0.037 0.000 1.902 334 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 334 A C 1.998 179.752 177.584 0.283 0.000 1.181 334 A CA 2.066 54.141 52.037 0.065 0.000 0.623 334 A CB -0.941 18.004 19.000 -0.093 0.000 0.818 334 A HN 0.532 nan 8.150 nan 0.000 0.443 335 N N -0.458 118.423 118.700 0.302 0.000 2.166 335 N HA -0.150 4.589 4.740 -0.000 0.000 0.186 335 N C 1.849 177.419 175.510 0.100 0.000 1.019 335 N CA 1.662 54.834 53.050 0.202 0.000 0.856 335 N CB -0.240 38.353 38.487 0.177 0.000 0.993 335 N HN 0.529 nan 8.380 nan 0.000 0.426 336 R N -0.185 120.355 120.500 0.067 0.000 2.062 336 R HA 0.029 4.369 4.340 -0.000 0.000 0.231 336 R C 2.237 178.583 176.300 0.075 0.000 1.136 336 R CA 1.343 57.470 56.100 0.045 0.000 0.948 336 R CB -0.538 29.770 30.300 0.013 0.000 0.845 336 R HN 0.232 nan 8.270 nan 0.000 0.430 337 A N 2.502 125.385 122.820 0.104 0.000 1.986 337 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 337 A C 1.968 179.615 177.584 0.104 0.000 1.171 337 A CA 1.910 54.016 52.037 0.114 0.000 0.640 337 A CB -0.518 18.558 19.000 0.128 0.000 0.811 337 A HN 0.457 nan 8.150 nan 0.000 0.451 338 K N -0.386 120.081 120.400 0.110 0.000 2.362 338 K HA -0.080 4.240 4.320 -0.000 0.000 0.200 338 K C 0.818 177.455 176.600 0.062 0.000 1.046 338 K CA 1.626 57.971 56.287 0.097 0.000 0.952 338 K CB -0.481 32.094 32.500 0.124 0.000 0.753 338 K HN 0.567 nan 8.250 nan 0.000 0.466 339 N N 0.724 119.456 118.700 0.053 0.000 2.398 339 N HA 0.161 4.900 4.740 -0.000 0.000 0.188 339 N C -0.282 175.255 175.510 0.045 0.000 1.122 339 N CA -0.199 52.874 53.050 0.039 0.000 0.866 339 N CB 0.149 38.652 38.487 0.027 0.000 0.970 339 N HN 0.112 nan 8.380 nan 0.000 0.462 340 I N 1.809 122.416 120.570 0.060 0.000 2.618 340 I HA -0.026 4.143 4.170 -0.000 0.000 0.284 340 I C 0.148 176.302 176.117 0.061 0.000 1.146 340 I CA 0.147 61.487 61.300 0.066 0.000 1.425 340 I CB 0.474 38.528 38.000 0.089 0.000 1.383 340 I HN -0.081 nan 8.210 nan 0.000 0.562 341 K N 5.855 126.289 120.400 0.057 0.000 2.213 341 K HA 0.419 4.739 4.320 -0.000 0.000 0.270 341 K C -0.739 175.896 176.600 0.059 0.000 1.002 341 K CA -0.701 55.617 56.287 0.052 0.000 0.868 341 K CB 1.004 33.532 32.500 0.046 0.000 1.093 341 K HN 0.411 nan 8.250 nan 0.000 0.454 342 N N 1.124 119.856 118.700 0.054 0.000 2.483 342 N HA 0.474 5.214 4.740 -0.000 0.000 0.285 342 N C -0.317 175.223 175.510 0.049 0.000 1.210 342 N CA -0.519 52.564 53.050 0.055 0.000 0.931 342 N CB 1.034 39.553 38.487 0.052 0.000 1.220 342 N HN 0.495 nan 8.380 nan 0.000 0.542 343 K N 0.739 121.171 120.400 0.054 0.000 2.753 343 K HA 0.377 4.697 4.320 -0.000 0.000 0.185 343 K C -2.803 173.848 176.600 0.085 0.000 1.071 343 K CA -1.514 54.809 56.287 0.060 0.000 0.999 343 K CB 0.133 32.664 32.500 0.051 0.000 1.244 343 K HN 0.432 nan 8.250 nan 0.000 0.594 344 P HA 0.600 nan 4.420 nan 0.000 0.278 344 P C -0.162 177.345 177.300 0.345 0.000 1.238 344 P CA -0.118 63.102 63.100 0.200 0.000 0.794 344 P CB 1.383 33.145 31.700 0.102 0.000 0.955 345 R N 1.399 122.099 120.500 0.334 0.000 2.744 345 R HA 0.541 4.880 4.340 -0.000 0.000 0.279 345 R C -0.586 175.592 176.300 -0.203 0.000 0.977 345 R CA -0.813 55.376 56.100 0.149 0.000 0.906 345 R CB 0.345 30.669 30.300 0.041 0.000 1.197 345 R HN 0.376 nan 8.270 nan 0.000 0.463 346 V N 3.056 122.607 119.914 -0.605 0.000 2.599 346 V HA 0.088 4.208 4.120 -0.000 0.000 0.300 346 V C 0.055 175.979 176.094 -0.283 0.000 1.034 346 V CA -0.417 61.481 62.300 -0.671 0.000 1.115 346 V CB 0.978 32.449 31.823 -0.586 0.000 0.934 346 V HN 0.852 nan 8.190 nan 0.000 0.485 347 N N 5.164 123.736 118.700 -0.212 0.000 2.602 347 N HA 0.236 4.976 4.740 -0.000 0.000 0.238 347 N C -0.256 175.201 175.510 -0.089 0.000 1.084 347 N CA -0.156 52.830 53.050 -0.107 0.000 0.952 347 N CB 0.912 39.361 38.487 -0.064 0.000 1.244 347 N HN 0.720 nan 8.380 nan 0.000 0.512 348 E N 0.653 120.808 120.200 -0.075 0.000 2.216 348 E HA 0.120 4.470 4.350 -0.000 0.000 0.279 348 E C -0.503 176.083 176.600 -0.022 0.000 0.997 348 E CA -0.698 55.674 56.400 -0.048 0.000 0.817 348 E CB 1.170 30.843 29.700 -0.046 0.000 1.096 348 E HN 0.248 nan 8.360 nan 0.000 0.393 349 D N 2.814 123.211 120.400 -0.005 0.000 2.779 349 D HA -0.136 4.504 4.640 -0.000 0.000 0.223 349 D C -2.042 174.245 176.300 -0.021 0.000 1.227 349 D CA 0.371 54.366 54.000 -0.008 0.000 0.653 349 D CB -0.953 39.849 40.800 0.002 0.000 0.973 349 D HN 0.313 nan 8.370 nan 0.000 0.402 350 P HA 0.127 nan 4.420 nan 0.000 0.274 350 P C 0.949 178.226 177.300 -0.037 0.000 1.231 350 P CA -0.122 62.959 63.100 -0.032 0.000 0.790 350 P CB 0.861 32.541 31.700 -0.033 0.000 0.951 351 K N 0.746 121.121 120.400 -0.042 0.000 2.097 351 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 351 K C 1.301 177.867 176.600 -0.058 0.000 1.049 351 K CA 2.150 58.407 56.287 -0.049 0.000 0.933 351 K CB -1.721 30.748 32.500 -0.051 0.000 0.717 351 K HN 0.799 nan 8.250 nan 0.000 0.442 352 D N 0.478 120.840 120.400 -0.063 0.000 2.470 352 D HA 0.584 5.224 4.640 -0.000 0.000 0.226 352 D C -0.141 176.129 176.300 -0.050 0.000 1.196 352 D CA 0.166 54.124 54.000 -0.069 0.000 0.979 352 D CB -0.208 40.540 40.800 -0.086 0.000 1.059 352 D HN 0.867 nan 8.370 nan 0.000 0.515 353 A N 1.879 124.670 122.820 -0.048 0.000 2.446 353 A HA 0.557 4.877 4.320 -0.000 0.000 0.282 353 A C 1.116 178.676 177.584 -0.040 0.000 1.102 353 A CA -0.415 51.603 52.037 -0.032 0.000 0.737 353 A CB 0.789 19.774 19.000 -0.025 0.000 1.212 353 A HN 0.509 nan 8.150 nan 0.000 0.434 354 L N 2.185 123.391 121.223 -0.028 0.000 2.131 354 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 354 L C 2.102 178.941 176.870 -0.052 0.000 1.092 354 L CA 1.151 55.962 54.840 -0.049 0.000 0.759 354 L CB -0.356 41.697 42.059 -0.009 0.000 0.903 354 L HN 0.810 nan 8.230 nan 0.000 0.435 355 L N 0.131 121.382 121.223 0.047 0.000 2.187 355 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 355 L C 3.339 180.247 176.870 0.064 0.000 1.100 355 L CA 1.299 56.229 54.840 0.151 0.000 0.765 355 L CB -0.786 41.355 42.059 0.135 0.000 0.904 355 L HN 0.322 nan 8.230 nan 0.000 0.437 356 R N 0.251 120.737 120.500 -0.023 0.000 2.170 356 R HA -0.221 4.119 4.340 -0.000 0.000 0.242 356 R C 2.066 178.299 176.300 -0.111 0.000 1.145 356 R CA 1.735 57.804 56.100 -0.051 0.000 0.984 356 R CB -1.774 28.490 30.300 -0.059 0.000 0.869 356 R HN 0.508 nan 8.270 nan 0.000 0.455 357 E N -0.591 119.463 120.200 -0.244 0.000 2.219 357 E HA -0.056 4.293 4.350 -0.000 0.000 0.198 357 E C 0.280 176.641 176.600 -0.399 0.000 0.998 357 E CA 1.086 57.241 56.400 -0.408 0.000 0.818 357 E CB -0.461 28.840 29.700 -0.665 0.000 0.741 357 E HN 0.686 nan 8.360 nan 0.000 0.477 358 F N 0.000 119.942 119.950 -0.013 0.000 2.286 358 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 358 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 358 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 358 F HN 0.000 nan 8.300 nan 0.000 0.574