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 3e6v_1_B DATA FIRST_RESID 6 DATA SEQUENCE RTIGIIGAPF SKGQPRGGVE EGPTVLRKAG LLEKLKEQEC DVKDYGDLPF DATA SEQUENCE ADIPNDSPFQ IVKNPRSVGK ASEQLAGKVA EVKKNGRISL VLGGDHSLAI DATA SEQUENCE GSISGHARVH PDLGVIWVDA HTDINTPLTT TSGNLHGQPV SFLLKELKGK DATA SEQUENCE IPDVPGFSWV TPCISAKDIV YIGLRDVNPG EHYILKTLGI KYFSMTEVDR DATA SEQUENCE LGIGKVMEET LSYLLGRKKR PIHLSFDVDG LDPSFTPATG TPVVGGLTYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPSLGKT PEEVTRTVNT AVAITLACFG DATA SEQUENCE LAREGNHKPI DYLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.351 176.300 0.085 0.000 0.893 6 R CA 0.000 56.219 56.100 0.198 0.000 0.921 6 R CB 0.000 30.543 30.300 0.405 0.000 0.687 7 T N 1.008 115.607 114.554 0.073 0.000 2.744 7 T HA 0.713 5.062 4.350 -0.001 0.000 0.291 7 T C 0.129 174.823 174.700 -0.009 0.000 0.957 7 T CA -0.523 61.586 62.100 0.015 0.000 1.002 7 T CB 0.220 69.109 68.868 0.035 0.000 0.919 7 T HN 0.289 nan 8.240 nan 0.000 0.468 8 I N 2.057 122.562 120.570 -0.108 0.000 2.750 8 I HA 0.712 4.882 4.170 -0.001 0.000 0.308 8 I C 0.758 176.864 176.117 -0.019 0.000 1.016 8 I CA -0.926 60.286 61.300 -0.146 0.000 1.098 8 I CB 2.021 39.751 38.000 -0.451 0.000 1.279 8 I HN 0.898 nan 8.210 nan 0.000 0.454 9 G N 4.114 112.922 108.800 0.013 0.000 3.003 9 G HA2 0.631 4.590 3.960 -0.001 0.000 0.293 9 G HA3 0.631 4.590 3.960 -0.001 0.000 0.293 9 G C -0.870 174.063 174.900 0.055 0.000 1.553 9 G CA -0.288 44.890 45.100 0.131 0.000 1.078 9 G HN 0.280 nan 8.290 nan 0.000 0.550 10 I N 2.700 123.351 120.570 0.136 0.000 2.588 10 I HA 0.272 4.441 4.170 -0.001 0.000 0.283 10 I C 0.082 176.267 176.117 0.113 0.000 1.119 10 I CA -0.354 60.994 61.300 0.081 0.000 1.419 10 I CB 0.959 38.988 38.000 0.048 0.000 1.394 10 I HN 0.203 nan 8.210 nan 0.000 0.562 11 I N 5.121 125.720 120.570 0.049 0.000 2.478 11 I HA 0.395 4.564 4.170 -0.001 0.000 0.287 11 I C 0.455 176.603 176.117 0.053 0.000 1.042 11 I CA -0.408 60.917 61.300 0.041 0.000 1.067 11 I CB 1.233 39.231 38.000 -0.003 0.000 1.233 11 I HN 0.636 nan 8.210 nan 0.000 0.431 12 G N 4.051 112.878 108.800 0.045 0.000 2.395 12 G HA2 0.600 4.559 3.960 -0.001 0.000 0.283 12 G HA3 0.600 4.559 3.960 -0.001 0.000 0.283 12 G C -0.339 174.608 174.900 0.078 0.000 1.178 12 G CA -0.371 44.760 45.100 0.052 0.000 0.837 12 G HN 0.766 nan 8.290 nan 0.000 0.518 13 A N 3.370 126.289 122.820 0.166 0.000 3.410 13 A HA 0.581 4.900 4.320 -0.001 0.000 0.276 13 A C -2.171 175.687 177.584 0.456 0.000 0.995 13 A CA -0.992 51.262 52.037 0.362 0.000 0.934 13 A CB 1.103 20.316 19.000 0.355 0.000 1.191 13 A HN 0.459 nan 8.150 nan 0.000 0.511 14 P HA 0.089 nan 4.420 nan 0.000 0.235 14 P C -0.770 176.821 177.300 0.484 0.000 1.720 14 P CA 0.486 63.782 63.100 0.327 0.000 1.003 14 P CB -0.713 31.105 31.700 0.197 0.000 1.968 15 F N 1.783 121.872 119.950 0.231 0.000 2.508 15 F HA 0.418 4.944 4.527 -0.001 0.000 0.325 15 F C 0.986 176.791 175.800 0.007 0.000 1.090 15 F CA -0.499 57.516 58.000 0.023 0.000 0.945 15 F CB 2.130 40.916 39.000 -0.356 0.000 1.156 15 F HN 0.009 nan 8.300 nan 0.000 0.463 16 S N 2.332 117.535 115.700 -0.828 0.000 2.651 16 S HA 0.133 4.602 4.470 -0.001 0.000 0.259 16 S C 1.197 175.348 174.600 -0.749 0.000 1.073 16 S CA -0.382 57.470 58.200 -0.580 0.000 1.090 16 S CB -0.042 62.988 63.200 -0.284 0.000 1.042 16 S HN 0.553 nan 8.310 nan 0.000 0.581 17 K N 2.049 121.700 120.400 -1.247 0.000 2.293 17 K HA -0.013 4.306 4.320 -0.001 0.000 0.204 17 K C 1.846 178.255 176.600 -0.318 0.000 1.045 17 K CA 1.246 57.141 56.287 -0.653 0.000 0.933 17 K CB -1.128 31.122 32.500 -0.417 0.000 0.736 17 K HN 0.599 nan 8.250 nan 0.000 0.463 18 G N 1.273 109.904 108.800 -0.281 0.000 2.653 18 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.212 18 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.212 18 G C 0.402 175.181 174.900 -0.202 0.000 1.138 18 G CA 0.606 45.711 45.100 0.009 0.000 0.782 18 G HN 0.463 nan 8.290 nan 0.000 0.535 19 Q N -3.009 116.593 119.800 -0.330 0.000 2.687 19 Q HA 0.448 4.787 4.340 -0.001 0.000 0.295 19 Q C -2.709 173.137 176.000 -0.256 0.000 0.920 19 Q CA -1.405 54.126 55.803 -0.454 0.000 0.766 19 Q CB 0.778 28.964 28.738 -0.920 0.000 1.467 19 Q HN -0.110 nan 8.270 nan 0.000 0.415 20 P HA -0.081 nan 4.420 nan 0.000 0.215 20 P C -0.629 176.615 177.300 -0.092 0.000 1.157 20 P CA 1.120 64.155 63.100 -0.108 0.000 0.863 20 P CB 0.196 31.855 31.700 -0.069 0.000 0.787 21 R N -0.100 120.348 120.500 -0.086 0.000 2.316 21 R HA 0.300 4.639 4.340 -0.001 0.000 0.314 21 R C 1.618 177.876 176.300 -0.070 0.000 1.069 21 R CA 0.205 56.271 56.100 -0.057 0.000 0.959 21 R CB 0.077 30.360 30.300 -0.028 0.000 0.987 21 R HN 0.120 nan 8.270 nan 0.000 0.446 22 G N 2.151 110.917 108.800 -0.057 0.000 2.511 22 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.217 22 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.217 22 G C 1.340 176.220 174.900 -0.033 0.000 1.133 22 G CA 0.388 45.452 45.100 -0.060 0.000 0.792 22 G HN 0.742 nan 8.290 nan 0.000 0.539 23 G N 0.746 109.537 108.800 -0.015 0.000 2.527 23 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.219 23 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.219 23 G C 1.506 176.414 174.900 0.012 0.000 1.117 23 G CA 1.019 46.120 45.100 0.003 0.000 0.759 23 G HN 0.340 nan 8.290 nan 0.000 0.556 24 V N 0.320 120.237 119.914 0.005 0.000 3.241 24 V HA -0.101 4.018 4.120 -0.001 0.000 0.269 24 V C 2.245 178.363 176.094 0.040 0.000 1.151 24 V CA 1.529 63.843 62.300 0.024 0.000 1.158 24 V CB -0.510 31.323 31.823 0.017 0.000 0.764 24 V HN 0.498 nan 8.190 nan 0.000 0.508 25 E N 0.206 120.425 120.200 0.031 0.000 2.274 25 E HA -0.124 4.225 4.350 -0.001 0.000 0.194 25 E C 1.852 178.493 176.600 0.068 0.000 0.996 25 E CA 0.684 57.122 56.400 0.064 0.000 0.840 25 E CB -0.019 29.713 29.700 0.053 0.000 0.772 25 E HN 0.592 nan 8.360 nan 0.000 0.491 26 E N 0.178 120.407 120.200 0.049 0.000 2.478 26 E HA -0.005 4.344 4.350 -0.001 0.000 0.194 26 E C 1.951 178.579 176.600 0.046 0.000 1.045 26 E CA 0.365 56.791 56.400 0.043 0.000 0.868 26 E CB 0.082 29.802 29.700 0.032 0.000 0.885 26 E HN 0.323 nan 8.360 nan 0.000 0.505 27 G N 2.863 111.696 108.800 0.055 0.000 2.491 27 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.218 27 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.218 27 G C -0.757 174.174 174.900 0.052 0.000 1.180 27 G CA 0.559 45.691 45.100 0.054 0.000 0.774 27 G HN 0.298 nan 8.290 nan 0.000 0.562 28 P HA -0.045 nan 4.420 nan 0.000 0.216 28 P C 2.039 179.361 177.300 0.037 0.000 1.150 28 P CA 1.721 64.853 63.100 0.054 0.000 0.837 28 P CB -0.179 31.561 31.700 0.067 0.000 0.786 29 T N -0.436 114.140 114.554 0.036 0.000 2.737 29 T HA -0.114 4.235 4.350 -0.001 0.000 0.265 29 T C 1.784 176.497 174.700 0.022 0.000 1.038 29 T CA 1.884 64.000 62.100 0.026 0.000 1.144 29 T CB -1.047 67.836 68.868 0.026 0.000 0.866 29 T HN 0.015 nan 8.240 nan 0.000 0.434 30 V N 0.305 120.234 119.914 0.025 0.000 2.548 30 V HA 0.026 4.145 4.120 -0.001 0.000 0.249 30 V C 2.282 178.389 176.094 0.021 0.000 1.055 30 V CA 1.275 63.588 62.300 0.022 0.000 1.065 30 V CB -1.178 30.660 31.823 0.026 0.000 0.681 30 V HN 0.405 nan 8.190 nan 0.000 0.462 31 L N -0.485 120.751 121.223 0.023 0.000 2.056 31 L HA -0.039 4.300 4.340 -0.001 0.000 0.207 31 L C 3.116 179.992 176.870 0.011 0.000 1.078 31 L CA 1.709 56.560 54.840 0.018 0.000 0.749 31 L CB -0.576 41.496 42.059 0.021 0.000 0.901 31 L HN 0.212 nan 8.230 nan 0.000 0.433 32 R N -0.058 120.449 120.500 0.011 0.000 2.148 32 R HA -0.111 4.229 4.340 -0.001 0.000 0.223 32 R C 2.223 178.525 176.300 0.003 0.000 1.088 32 R CA 0.646 56.749 56.100 0.004 0.000 0.985 32 R CB -0.080 30.223 30.300 0.005 0.000 0.880 32 R HN 0.276 nan 8.270 nan 0.000 0.451 33 K N 0.531 120.935 120.400 0.007 0.000 2.211 33 K HA -0.035 4.284 4.320 -0.001 0.000 0.203 33 K C 1.662 178.265 176.600 0.006 0.000 1.050 33 K CA 1.051 57.341 56.287 0.006 0.000 0.945 33 K CB 0.102 32.608 32.500 0.010 0.000 0.732 33 K HN 0.084 nan 8.250 nan 0.000 0.451 34 A N 0.095 122.919 122.820 0.007 0.000 2.167 34 A HA 0.133 4.452 4.320 -0.001 0.000 0.214 34 A C 1.147 178.733 177.584 0.003 0.000 1.151 34 A CA 1.008 53.050 52.037 0.008 0.000 0.735 34 A CB -0.139 18.868 19.000 0.012 0.000 0.802 34 A HN 0.457 nan 8.150 nan 0.000 0.467 35 G N -1.353 107.446 108.800 -0.002 0.000 2.141 35 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.195 35 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.195 35 G C 0.591 175.483 174.900 -0.013 0.000 1.012 35 G CA 0.404 45.500 45.100 -0.007 0.000 0.696 35 G HN 0.818 nan 8.290 nan 0.000 0.508 36 L N -0.167 121.048 121.223 -0.013 0.000 2.013 36 L HA 0.039 4.378 4.340 -0.001 0.000 0.212 36 L C 2.613 179.460 176.870 -0.040 0.000 1.073 36 L CA 2.862 57.690 54.840 -0.020 0.000 0.753 36 L CB -0.390 41.660 42.059 -0.015 0.000 0.890 36 L HN 0.328 nan 8.230 nan 0.000 0.432 37 L N -0.604 120.594 121.223 -0.041 0.000 2.056 37 L HA -0.140 4.200 4.340 -0.001 0.000 0.207 37 L C 2.497 179.336 176.870 -0.052 0.000 1.078 37 L CA 1.450 56.256 54.840 -0.056 0.000 0.749 37 L CB -0.977 41.054 42.059 -0.047 0.000 0.901 37 L HN 0.232 nan 8.230 nan 0.000 0.433 38 E N -0.201 119.978 120.200 -0.036 0.000 2.106 38 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 38 E C 2.149 178.731 176.600 -0.030 0.000 0.984 38 E CA 0.994 57.375 56.400 -0.030 0.000 0.806 38 E CB -0.185 29.503 29.700 -0.021 0.000 0.750 38 E HN 0.353 nan 8.360 nan 0.000 0.458 39 K N 0.006 120.389 120.400 -0.029 0.000 2.155 39 K HA 0.008 4.327 4.320 -0.001 0.000 0.203 39 K C 2.042 178.619 176.600 -0.038 0.000 1.052 39 K CA 0.653 56.924 56.287 -0.026 0.000 0.948 39 K CB -0.044 32.445 32.500 -0.018 0.000 0.728 39 K HN 0.124 nan 8.250 nan 0.000 0.448 40 L N 0.952 122.139 121.223 -0.059 0.000 2.072 40 L HA -0.140 4.199 4.340 -0.001 0.000 0.205 40 L C 2.211 179.033 176.870 -0.080 0.000 1.079 40 L CA 1.196 55.981 54.840 -0.092 0.000 0.752 40 L CB -0.212 41.744 42.059 -0.171 0.000 0.906 40 L HN 0.091 nan 8.230 nan 0.000 0.436 41 K N -0.024 120.336 120.400 -0.067 0.000 2.147 41 K HA -0.185 4.134 4.320 -0.001 0.000 0.205 41 K C 1.925 178.505 176.600 -0.032 0.000 1.049 41 K CA 1.135 57.392 56.287 -0.051 0.000 0.936 41 K CB -0.033 32.442 32.500 -0.043 0.000 0.722 41 K HN 0.347 nan 8.250 nan 0.000 0.446 42 E N 0.855 121.039 120.200 -0.027 0.000 2.160 42 E HA -0.162 4.188 4.350 -0.001 0.000 0.195 42 E C 0.770 177.364 176.600 -0.010 0.000 0.991 42 E CA 1.025 57.417 56.400 -0.014 0.000 0.810 42 E CB 0.126 29.819 29.700 -0.011 0.000 0.742 42 E HN 0.406 nan 8.360 nan 0.000 0.466 43 Q N 0.319 120.105 119.800 -0.022 0.000 2.335 43 Q HA 0.014 4.353 4.340 -0.001 0.000 0.180 43 Q C 0.383 176.377 176.000 -0.010 0.000 1.101 43 Q CA -0.117 55.674 55.803 -0.021 0.000 1.165 43 Q CB 0.201 28.916 28.738 -0.039 0.000 1.220 43 Q HN 0.042 nan 8.270 nan 0.000 0.626 44 E N -0.618 119.582 120.200 -0.000 0.000 2.301 44 E HA 0.126 4.475 4.350 -0.001 0.000 0.195 44 E C -0.714 175.891 176.600 0.008 0.000 1.171 44 E CA -0.094 56.315 56.400 0.016 0.000 1.142 44 E CB -0.480 29.243 29.700 0.038 0.000 1.218 44 E HN 0.232 nan 8.360 nan 0.000 0.448 45 C N 1.371 120.659 119.300 -0.021 0.000 2.463 45 C HA 0.295 4.754 4.460 -0.001 0.000 0.380 45 C C 0.334 175.291 174.990 -0.055 0.000 1.264 45 C CA -0.961 58.026 59.018 -0.051 0.000 2.161 45 C CB 0.259 27.927 27.740 -0.120 0.000 2.515 45 C HN 0.418 nan 8.230 nan 0.000 0.565 46 D N 2.486 122.854 120.400 -0.054 0.000 2.473 46 D HA 0.331 4.970 4.640 -0.001 0.000 0.226 46 D C -0.662 175.597 176.300 -0.069 0.000 1.089 46 D CA 0.070 54.044 54.000 -0.044 0.000 0.883 46 D CB 0.983 41.773 40.800 -0.017 0.000 1.029 46 D HN 0.290 nan 8.370 nan 0.000 0.517 47 V N 4.309 124.175 119.914 -0.080 0.000 2.481 47 V HA 0.396 4.515 4.120 -0.001 0.000 0.286 47 V C 0.317 176.376 176.094 -0.060 0.000 1.042 47 V CA -0.476 61.770 62.300 -0.089 0.000 0.928 47 V CB 1.754 33.513 31.823 -0.107 0.000 0.986 47 V HN 0.302 nan 8.190 nan 0.000 0.462 48 K N 2.698 123.077 120.400 -0.033 0.000 2.705 48 K HA 0.281 4.600 4.320 -0.001 0.000 0.238 48 K C -1.056 175.519 176.600 -0.043 0.000 0.996 48 K CA -0.642 55.602 56.287 -0.072 0.000 1.007 48 K CB 1.394 33.837 32.500 -0.096 0.000 1.206 48 K HN 0.738 nan 8.250 nan 0.000 0.488 49 D N 1.504 121.865 120.400 -0.065 0.000 2.382 49 D HA -0.011 4.628 4.640 -0.001 0.000 0.259 49 D C 0.101 176.364 176.300 -0.061 0.000 1.224 49 D CA 0.159 54.158 54.000 -0.001 0.000 0.894 49 D CB 0.472 41.257 40.800 -0.024 0.000 1.127 49 D HN 0.326 nan 8.370 nan 0.000 0.487 50 Y N 2.620 122.898 120.300 -0.036 0.000 2.470 50 Y HA 0.294 4.843 4.550 -0.002 0.000 0.284 50 Y C 1.670 177.545 175.900 -0.043 0.000 1.188 50 Y CA 0.457 58.535 58.100 -0.035 0.000 1.269 50 Y CB -0.012 38.430 38.460 -0.030 0.000 1.094 50 Y HN 0.666 nan 8.280 nan 0.000 0.518 51 G N 0.543 109.383 108.800 0.067 0.000 2.782 51 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.228 51 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.228 51 G C -1.278 173.628 174.900 0.010 0.000 1.372 51 G CA -0.656 44.455 45.100 0.017 0.000 0.862 51 G HN 0.246 nan 8.290 nan 0.000 0.547 52 D N 0.387 120.769 120.400 -0.029 0.000 2.381 52 D HA 0.521 5.160 4.640 -0.001 0.000 0.235 52 D C 0.950 177.155 176.300 -0.158 0.000 1.068 52 D CA -0.531 53.433 54.000 -0.060 0.000 0.832 52 D CB 1.091 41.870 40.800 -0.035 0.000 1.101 52 D HN 0.590 nan 8.370 nan 0.000 0.515 53 L N 3.988 125.053 121.223 -0.265 0.000 2.543 53 L HA 0.129 4.468 4.340 -0.001 0.000 0.285 53 L C -1.727 174.735 176.870 -0.680 0.000 1.236 53 L CA -0.992 53.554 54.840 -0.491 0.000 0.871 53 L CB -0.154 41.487 42.059 -0.695 0.000 1.121 53 L HN 0.240 nan 8.230 nan 0.000 0.501 54 P HA 0.200 nan 4.420 nan 0.000 0.291 54 P C -1.063 176.051 177.300 -0.309 0.000 1.340 54 P CA -0.328 62.584 63.100 -0.313 0.000 0.799 54 P CB 0.531 32.138 31.700 -0.154 0.000 0.917 55 F N 2.629 122.594 119.950 0.025 0.000 2.309 55 F HA 0.435 4.961 4.527 -0.002 0.000 0.366 55 F C 1.260 177.087 175.800 0.044 0.000 1.104 55 F CA -0.990 57.027 58.000 0.028 0.000 1.179 55 F CB 0.250 39.312 39.000 0.103 0.000 1.437 55 F HN 0.324 nan 8.300 nan 0.000 0.528 56 A N 2.088 125.014 122.820 0.177 0.000 2.448 56 A HA 0.258 4.577 4.320 -0.001 0.000 0.239 56 A C 0.178 177.835 177.584 0.122 0.000 1.080 56 A CA -0.480 51.624 52.037 0.111 0.000 0.779 56 A CB 0.180 19.215 19.000 0.059 0.000 1.026 56 A HN 0.532 nan 8.150 nan 0.000 0.499 57 D N 0.240 120.696 120.400 0.092 0.000 2.304 57 D HA 0.382 5.021 4.640 -0.001 0.000 0.247 57 D C -0.147 176.190 176.300 0.063 0.000 1.089 57 D CA 0.172 54.223 54.000 0.085 0.000 0.910 57 D CB 0.811 41.651 40.800 0.066 0.000 1.199 57 D HN 0.195 nan 8.370 nan 0.000 0.426 58 I N 3.239 123.847 120.570 0.063 0.000 2.479 58 I HA 0.144 4.314 4.170 -0.001 0.000 0.279 58 I C -1.599 174.546 176.117 0.046 0.000 1.102 58 I CA -2.139 59.190 61.300 0.048 0.000 1.196 58 I CB 0.380 38.407 38.000 0.046 0.000 1.427 58 I HN 0.044 nan 8.210 nan 0.000 0.503 59 P HA -0.192 nan 4.420 nan 0.000 0.219 59 P C 0.345 177.668 177.300 0.037 0.000 1.161 59 P CA 1.603 64.724 63.100 0.036 0.000 0.909 59 P CB 0.175 31.893 31.700 0.030 0.000 0.793 60 N N 0.836 119.559 118.700 0.038 0.000 2.918 60 N HA 0.058 4.797 4.740 -0.001 0.000 0.247 60 N C -0.623 174.918 175.510 0.051 0.000 1.117 60 N CA 0.139 53.214 53.050 0.042 0.000 1.005 60 N CB 0.010 38.520 38.487 0.038 0.000 1.297 60 N HN 0.064 nan 8.380 nan 0.000 0.513 61 D N 0.609 121.044 120.400 0.058 0.000 2.434 61 D HA 0.098 4.738 4.640 -0.001 0.000 0.275 61 D C -0.554 175.795 176.300 0.082 0.000 1.172 61 D CA -0.155 53.888 54.000 0.073 0.000 0.916 61 D CB 0.632 41.477 40.800 0.076 0.000 1.041 61 D HN 0.073 nan 8.370 nan 0.000 0.501 62 S N 2.259 118.012 115.700 0.089 0.000 2.601 62 S HA 0.521 4.990 4.470 -0.001 0.000 0.271 62 S C -2.378 172.299 174.600 0.128 0.000 1.305 62 S CA -1.150 57.105 58.200 0.093 0.000 1.022 62 S CB 0.760 64.011 63.200 0.085 0.000 0.940 62 S HN 0.192 nan 8.310 nan 0.000 0.525 63 P HA 0.124 nan 4.420 nan 0.000 0.267 63 P C -1.071 176.340 177.300 0.185 0.000 1.205 63 P CA -0.073 63.109 63.100 0.137 0.000 0.765 63 P CB 0.071 31.819 31.700 0.081 0.000 0.828 64 F N 5.090 125.086 119.950 0.077 0.000 2.451 64 F HA 0.193 4.719 4.527 -0.002 0.000 0.356 64 F C 1.080 176.910 175.800 0.050 0.000 1.178 64 F CA 0.297 58.340 58.000 0.071 0.000 1.210 64 F CB -0.640 38.419 39.000 0.098 0.000 1.504 64 F HN 0.521 nan 8.300 nan 0.000 0.598 65 Q N 2.330 121.966 119.800 -0.274 0.000 1.572 65 Q HA -0.368 3.972 4.340 -0.001 0.000 0.313 65 Q C 0.999 176.938 176.000 -0.103 0.000 0.814 65 Q CA 1.839 57.476 55.803 -0.277 0.000 0.934 65 Q CB -1.517 26.939 28.738 -0.470 0.000 2.753 65 Q HN 0.710 nan 8.270 nan 0.000 0.595 66 I N 0.928 121.453 120.570 -0.074 0.000 3.462 66 I HA 0.091 4.260 4.170 -0.001 0.000 0.290 66 I C 0.281 176.424 176.117 0.043 0.000 1.236 66 I CA 0.217 61.510 61.300 -0.011 0.000 1.418 66 I CB 0.781 38.773 38.000 -0.014 0.000 1.102 66 I HN 0.187 nan 8.210 nan 0.000 0.441 67 V N 3.773 123.738 119.914 0.086 0.000 2.529 67 V HA -0.012 4.107 4.120 -0.001 0.000 0.292 67 V C 0.104 176.295 176.094 0.160 0.000 1.028 67 V CA 0.173 62.565 62.300 0.154 0.000 1.074 67 V CB 0.113 32.086 31.823 0.251 0.000 0.958 67 V HN 0.228 nan 8.190 nan 0.000 0.481 68 K N 4.283 124.762 120.400 0.131 0.000 2.098 68 K HA 0.410 4.729 4.320 -0.001 0.000 0.258 68 K C 0.407 177.092 176.600 0.141 0.000 0.973 68 K CA -0.803 55.552 56.287 0.113 0.000 0.898 68 K CB 0.415 32.953 32.500 0.064 0.000 1.057 68 K HN 0.656 nan 8.250 nan 0.000 0.447 69 N N 0.854 119.631 118.700 0.129 0.000 2.699 69 N HA -0.142 4.597 4.740 -0.001 0.000 0.256 69 N C -1.911 173.721 175.510 0.203 0.000 0.993 69 N CA 0.449 53.584 53.050 0.142 0.000 0.759 69 N CB -1.064 37.490 38.487 0.113 0.000 0.906 69 N HN 0.571 nan 8.380 nan 0.000 0.541 70 P HA -0.175 nan 4.420 nan 0.000 0.216 70 P C 1.291 178.710 177.300 0.199 0.000 1.153 70 P CA 1.314 64.635 63.100 0.368 0.000 0.848 70 P CB 0.168 32.087 31.700 0.365 0.000 0.787 71 R N -0.107 120.456 120.500 0.104 0.000 2.075 71 R HA -0.038 4.302 4.340 -0.001 0.000 0.232 71 R C 2.809 179.081 176.300 -0.047 0.000 1.126 71 R CA 1.556 57.656 56.100 -0.001 0.000 0.963 71 R CB -1.178 29.140 30.300 0.031 0.000 0.858 71 R HN 0.177 nan 8.270 nan 0.000 0.435 72 S N 0.309 116.036 115.700 0.044 0.000 2.382 72 S HA -0.083 4.387 4.470 -0.001 0.000 0.228 72 S C 1.964 176.576 174.600 0.021 0.000 1.027 72 S CA 1.058 59.309 58.200 0.085 0.000 0.991 72 S CB -0.011 63.315 63.200 0.210 0.000 0.823 72 S HN 0.117 nan 8.310 nan 0.000 0.469 73 V N 1.065 121.049 119.914 0.117 0.000 2.407 73 V HA 0.046 4.165 4.120 -0.001 0.000 0.245 73 V C 2.686 178.581 176.094 -0.333 0.000 1.041 73 V CA 1.657 63.996 62.300 0.065 0.000 1.040 73 V CB -1.285 30.742 31.823 0.340 0.000 0.671 73 V HN 0.598 nan 8.190 nan 0.000 0.455 74 G N -0.139 108.254 108.800 -0.679 0.000 2.422 74 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 74 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 74 G C 1.593 176.232 174.900 -0.434 0.000 1.140 74 G CA 0.998 45.377 45.100 -1.201 0.000 0.775 74 G HN 0.449 nan 8.290 nan 0.000 0.545 75 K N 1.211 121.375 120.400 -0.393 0.000 2.116 75 K HA 0.287 4.606 4.320 -0.001 0.000 0.203 75 K C 2.610 178.961 176.600 -0.415 0.000 1.052 75 K CA 1.308 57.385 56.287 -0.350 0.000 0.952 75 K CB -0.616 31.749 32.500 -0.224 0.000 0.729 75 K HN 0.113 nan 8.250 nan 0.000 0.446 76 A N -0.047 122.399 122.820 -0.623 0.000 1.902 76 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 76 A C 2.296 179.581 177.584 -0.499 0.000 1.181 76 A CA 2.161 53.648 52.037 -0.916 0.000 0.623 76 A CB -0.872 16.821 19.000 -2.178 0.000 0.818 76 A HN 0.348 nan 8.150 nan 0.000 0.443 77 S N -1.005 114.474 115.700 -0.368 0.000 2.402 77 S HA -0.120 4.349 4.470 -0.001 0.000 0.229 77 S C 1.919 176.364 174.600 -0.258 0.000 1.021 77 S CA 1.227 59.380 58.200 -0.077 0.000 0.974 77 S CB -0.172 63.166 63.200 0.231 0.000 0.800 77 S HN 0.742 nan 8.310 nan 0.000 0.484 78 E N 1.441 121.195 120.200 -0.742 0.000 2.031 78 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 78 E C 2.114 178.302 176.600 -0.685 0.000 0.994 78 E CA 1.389 56.889 56.400 -1.500 0.000 0.800 78 E CB -0.129 28.550 29.700 -1.703 0.000 0.752 78 E HN 0.705 nan 8.360 nan 0.000 0.447 79 Q N 0.094 119.664 119.800 -0.383 0.000 2.230 79 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 79 Q C 2.247 178.192 176.000 -0.090 0.000 0.963 79 Q CA 0.850 56.542 55.803 -0.186 0.000 0.866 79 Q CB -0.240 28.452 28.738 -0.077 0.000 0.931 79 Q HN 0.263 nan 8.270 nan 0.000 0.452 80 L N 1.385 122.586 121.223 -0.037 0.000 2.056 80 L HA 0.037 4.376 4.340 -0.001 0.000 0.207 80 L C 2.324 179.201 176.870 0.012 0.000 1.078 80 L CA 1.982 56.846 54.840 0.040 0.000 0.749 80 L CB -0.908 41.214 42.059 0.106 0.000 0.901 80 L HN 0.224 nan 8.230 nan 0.000 0.433 81 A N -0.599 122.212 122.820 -0.015 0.000 2.019 81 A HA -0.031 4.289 4.320 -0.001 0.000 0.219 81 A C 2.284 179.870 177.584 0.003 0.000 1.164 81 A CA 1.382 53.446 52.037 0.044 0.000 0.644 81 A CB -1.408 17.660 19.000 0.114 0.000 0.805 81 A HN 0.535 nan 8.150 nan 0.000 0.449 82 G N -0.240 108.521 108.800 -0.065 0.000 2.403 82 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.216 82 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.216 82 G C 1.542 176.418 174.900 -0.041 0.000 1.154 82 G CA 0.813 45.880 45.100 -0.056 0.000 0.784 82 G HN 0.431 nan 8.290 nan 0.000 0.538 83 K N 0.568 120.939 120.400 -0.048 0.000 2.228 83 K HA 0.105 4.424 4.320 -0.001 0.000 0.202 83 K C 2.480 179.010 176.600 -0.117 0.000 1.051 83 K CA 0.346 56.590 56.287 -0.072 0.000 0.960 83 K CB -0.664 31.796 32.500 -0.066 0.000 0.743 83 K HN 0.286 nan 8.250 nan 0.000 0.458 84 V N 1.798 121.677 119.914 -0.057 0.000 2.358 84 V HA -0.170 3.949 4.120 -0.001 0.000 0.246 84 V C 2.467 178.543 176.094 -0.029 0.000 1.047 84 V CA 1.857 64.132 62.300 -0.043 0.000 1.035 84 V CB -0.755 31.102 31.823 0.056 0.000 0.658 84 V HN 0.257 nan 8.190 nan 0.000 0.452 85 A N -0.170 122.653 122.820 0.004 0.000 1.933 85 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 85 A C 2.176 179.752 177.584 -0.013 0.000 1.175 85 A CA 1.977 54.024 52.037 0.017 0.000 0.628 85 A CB -0.419 18.596 19.000 0.026 0.000 0.814 85 A HN 0.529 nan 8.150 nan 0.000 0.444 86 E N -0.402 119.775 120.200 -0.038 0.000 2.072 86 E HA -0.091 4.258 4.350 -0.001 0.000 0.190 86 E C 1.842 178.409 176.600 -0.055 0.000 0.982 86 E CA 1.268 57.652 56.400 -0.027 0.000 0.803 86 E CB -0.405 29.290 29.700 -0.008 0.000 0.755 86 E HN 0.220 nan 8.360 nan 0.000 0.453 87 V N 0.292 120.086 119.914 -0.199 0.000 2.548 87 V HA -0.151 3.968 4.120 -0.001 0.000 0.249 87 V C 1.732 177.777 176.094 -0.081 0.000 1.055 87 V CA 1.556 63.687 62.300 -0.282 0.000 1.065 87 V CB -0.245 31.223 31.823 -0.592 0.000 0.681 87 V HN 0.143 nan 8.190 nan 0.000 0.462 88 K N 0.400 120.774 120.400 -0.043 0.000 2.148 88 K HA -0.091 4.228 4.320 -0.001 0.000 0.204 88 K C 2.025 178.657 176.600 0.053 0.000 1.050 88 K CA 1.296 57.607 56.287 0.040 0.000 0.942 88 K CB -0.365 32.188 32.500 0.090 0.000 0.724 88 K HN 0.484 nan 8.250 nan 0.000 0.446 89 K N 0.723 121.134 120.400 0.020 0.000 2.365 89 K HA 0.013 4.332 4.320 -0.001 0.000 0.199 89 K C 1.113 177.739 176.600 0.043 0.000 1.045 89 K CA 0.470 56.768 56.287 0.019 0.000 0.962 89 K CB 0.059 32.565 32.500 0.010 0.000 0.759 89 K HN 0.081 nan 8.250 nan 0.000 0.469 90 N N 0.466 119.203 118.700 0.060 0.000 2.398 90 N HA -0.006 4.733 4.740 -0.001 0.000 0.188 90 N C 0.487 176.045 175.510 0.079 0.000 1.122 90 N CA 0.721 53.823 53.050 0.086 0.000 0.866 90 N CB 0.879 39.458 38.487 0.154 0.000 0.970 90 N HN 0.296 nan 8.380 nan 0.000 0.462 91 G N 1.332 110.178 108.800 0.078 0.000 2.272 91 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.280 91 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.280 91 G C -0.095 174.852 174.900 0.077 0.000 1.067 91 G CA 0.046 45.197 45.100 0.086 0.000 0.902 91 G HN 0.342 nan 8.290 nan 0.000 0.500 92 R N -1.480 119.062 120.500 0.070 0.000 2.837 92 R HA 0.653 4.992 4.340 -0.001 0.000 0.271 92 R C -0.472 175.845 176.300 0.027 0.000 0.993 92 R CA -1.253 54.880 56.100 0.055 0.000 0.931 92 R CB 1.147 31.490 30.300 0.071 0.000 1.206 92 R HN 0.081 nan 8.270 nan 0.000 0.474 93 I N 1.715 122.311 120.570 0.044 0.000 2.396 93 I HA 0.038 4.207 4.170 -0.001 0.000 0.289 93 I C 0.386 176.513 176.117 0.017 0.000 1.056 93 I CA 0.341 61.670 61.300 0.048 0.000 1.365 93 I CB 1.164 39.290 38.000 0.210 0.000 1.407 93 I HN 0.550 nan 8.210 nan 0.000 0.509 94 S N 7.261 122.934 115.700 -0.046 0.000 2.523 94 S HA 0.486 4.955 4.470 -0.001 0.000 0.275 94 S C -0.295 174.317 174.600 0.020 0.000 1.281 94 S CA -0.761 57.409 58.200 -0.050 0.000 1.050 94 S CB 0.858 64.015 63.200 -0.073 0.000 0.937 94 S HN 0.608 nan 8.310 nan 0.000 0.492 95 L N 4.292 125.535 121.223 0.032 0.000 2.384 95 L HA 0.421 4.760 4.340 -0.001 0.000 0.261 95 L C -1.246 175.655 176.870 0.052 0.000 1.024 95 L CA -0.754 54.131 54.840 0.076 0.000 0.899 95 L CB 0.982 43.096 42.059 0.091 0.000 1.243 95 L HN 0.611 nan 8.230 nan 0.000 0.449 96 V N 5.781 125.732 119.914 0.062 0.000 2.427 96 V HA 0.186 4.306 4.120 -0.001 0.000 0.268 96 V C 0.417 176.557 176.094 0.077 0.000 1.046 96 V CA -0.143 62.204 62.300 0.080 0.000 0.970 96 V CB 1.154 33.048 31.823 0.118 0.000 1.001 96 V HN 0.540 nan 8.190 nan 0.000 0.476 97 L N 6.122 127.390 121.223 0.076 0.000 2.287 97 L HA 0.664 5.003 4.340 -0.001 0.000 0.280 97 L C 0.854 177.784 176.870 0.100 0.000 1.055 97 L CA 0.040 54.922 54.840 0.070 0.000 0.863 97 L CB 0.596 42.688 42.059 0.055 0.000 1.245 97 L HN 0.740 nan 8.230 nan 0.000 0.432 98 G N 1.201 110.067 108.800 0.110 0.000 3.107 98 G HA2 0.680 4.639 3.960 -0.001 0.000 0.232 98 G HA3 0.680 4.639 3.960 -0.001 0.000 0.232 98 G C 0.200 175.182 174.900 0.137 0.000 1.339 98 G CA 0.085 45.279 45.100 0.156 0.000 1.033 98 G HN 0.515 nan 8.290 nan 0.000 0.567 99 G N -0.614 108.289 108.800 0.171 0.000 3.380 99 G HA2 0.391 4.350 3.960 -0.001 0.000 0.188 99 G HA3 0.391 4.350 3.960 -0.001 0.000 0.188 99 G C -0.047 174.932 174.900 0.131 0.000 1.892 99 G CA 0.570 45.746 45.100 0.126 0.000 0.912 99 G HN 0.835 nan 8.290 nan 0.000 0.609 100 D N -2.186 118.301 120.400 0.145 0.000 2.357 100 D HA 0.093 4.732 4.640 -0.001 0.000 0.242 100 D C 0.773 177.260 176.300 0.312 0.000 1.153 100 D CA -0.230 53.901 54.000 0.218 0.000 0.918 100 D CB 0.724 41.630 40.800 0.178 0.000 1.181 100 D HN 0.489 nan 8.370 nan 0.000 0.435 101 H N -0.619 118.607 119.070 0.261 0.000 2.561 101 H HA -0.091 4.465 4.556 -0.001 0.000 0.278 101 H C 1.705 177.216 175.328 0.306 0.000 1.014 101 H CA 0.534 56.732 56.048 0.249 0.000 1.211 101 H CB 0.383 30.292 29.762 0.244 0.000 1.365 101 H HN 0.532 nan 8.280 nan 0.000 0.594 102 S N 0.082 116.042 115.700 0.433 0.000 2.442 102 S HA -0.133 4.336 4.470 -0.001 0.000 0.236 102 S C 1.869 176.637 174.600 0.279 0.000 1.007 102 S CA 0.669 59.067 58.200 0.330 0.000 0.965 102 S CB -0.413 62.987 63.200 0.333 0.000 0.773 102 S HN 0.433 nan 8.310 nan 0.000 0.504 103 L N 0.943 122.345 121.223 0.299 0.000 2.456 103 L HA 0.088 4.427 4.340 -0.001 0.000 0.224 103 L C 2.939 179.968 176.870 0.264 0.000 1.148 103 L CA 0.706 55.679 54.840 0.222 0.000 0.825 103 L CB -0.689 41.503 42.059 0.222 0.000 0.937 103 L HN 0.465 nan 8.230 nan 0.000 0.450 104 A N 0.370 123.396 122.820 0.344 0.000 2.070 104 A HA -0.138 4.181 4.320 -0.001 0.000 0.220 104 A C 2.195 179.951 177.584 0.287 0.000 1.159 104 A CA 1.144 53.400 52.037 0.365 0.000 0.656 104 A CB -0.503 18.774 19.000 0.461 0.000 0.800 104 A HN 0.384 nan 8.150 nan 0.000 0.453 105 I N -0.489 120.231 120.570 0.250 0.000 2.113 105 I HA -0.207 3.962 4.170 -0.001 0.000 0.238 105 I C 2.759 179.042 176.117 0.277 0.000 1.070 105 I CA 1.343 62.770 61.300 0.211 0.000 1.332 105 I CB -0.810 37.293 38.000 0.172 0.000 1.044 105 I HN 0.381 nan 8.210 nan 0.000 0.402 106 G N -0.383 108.612 108.800 0.326 0.000 2.402 106 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.216 106 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.216 106 G C 1.779 176.820 174.900 0.234 0.000 1.162 106 G CA 1.020 46.317 45.100 0.329 0.000 0.777 106 G HN 0.375 nan 8.290 nan 0.000 0.539 107 S N 0.255 116.090 115.700 0.224 0.000 2.353 107 S HA -0.089 4.380 4.470 -0.001 0.000 0.222 107 S C 2.400 177.122 174.600 0.203 0.000 1.035 107 S CA 1.334 59.681 58.200 0.244 0.000 1.025 107 S CB -0.292 63.101 63.200 0.322 0.000 0.902 107 S HN 0.355 nan 8.310 nan 0.000 0.440 108 I N 0.771 121.380 120.570 0.065 0.000 2.353 108 I HA -0.080 4.090 4.170 -0.001 0.000 0.248 108 I C 2.541 178.670 176.117 0.021 0.000 1.119 108 I CA 0.819 62.028 61.300 -0.151 0.000 1.417 108 I CB -0.453 37.430 38.000 -0.195 0.000 1.078 108 I HN 0.284 nan 8.210 nan 0.000 0.421 109 S N 0.992 116.763 115.700 0.118 0.000 2.356 109 S HA -0.118 4.351 4.470 -0.001 0.000 0.223 109 S C 2.114 176.820 174.600 0.178 0.000 1.032 109 S CA 1.525 59.821 58.200 0.160 0.000 1.005 109 S CB -0.646 62.725 63.200 0.285 0.000 0.867 109 S HN 0.624 nan 8.310 nan 0.000 0.449 110 G N 0.028 108.946 108.800 0.195 0.000 2.422 110 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.218 110 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.218 110 G C 1.112 176.130 174.900 0.196 0.000 1.140 110 G CA 0.804 46.002 45.100 0.162 0.000 0.775 110 G HN 0.682 nan 8.290 nan 0.000 0.545 111 H N 0.362 119.492 119.070 0.101 0.000 2.333 111 H HA 0.153 4.708 4.556 -0.001 0.000 0.302 111 H C 2.731 178.138 175.328 0.132 0.000 1.075 111 H CA 0.804 56.935 56.048 0.139 0.000 1.348 111 H CB 0.107 29.973 29.762 0.173 0.000 1.393 111 H HN 0.299 nan 8.280 nan 0.000 0.509 112 A N 1.058 123.940 122.820 0.103 0.000 2.125 112 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 112 A C 2.317 179.936 177.584 0.058 0.000 1.156 112 A CA 0.909 52.953 52.037 0.011 0.000 0.671 112 A CB -0.420 18.560 19.000 -0.034 0.000 0.794 112 A HN 0.473 nan 8.150 nan 0.000 0.459 113 R N -0.945 119.607 120.500 0.086 0.000 2.115 113 R HA -0.044 4.295 4.340 -0.001 0.000 0.230 113 R C 1.586 177.894 176.300 0.013 0.000 1.111 113 R CA 1.530 57.664 56.100 0.056 0.000 0.976 113 R CB -0.175 30.167 30.300 0.069 0.000 0.870 113 R HN 0.436 nan 8.270 nan 0.000 0.445 114 V N -0.707 119.208 119.914 0.001 0.000 3.307 114 V HA 0.011 4.130 4.120 -0.001 0.000 0.253 114 V C 0.385 176.253 176.094 -0.376 0.000 1.149 114 V CA 0.724 62.922 62.300 -0.171 0.000 1.112 114 V CB -0.041 31.667 31.823 -0.192 0.000 0.777 114 V HN 0.277 nan 8.190 nan 0.000 0.464 115 H N 1.122 120.263 119.070 0.117 0.000 2.607 115 H HA 0.256 4.811 4.556 -0.001 0.000 0.248 115 H C -2.087 173.237 175.328 -0.006 0.000 1.355 115 H CA -1.436 54.659 56.048 0.079 0.000 1.524 115 H CB 1.405 31.264 29.762 0.163 0.000 1.563 115 H HN 0.197 nan 8.280 nan 0.000 0.509 116 P HA -0.067 nan 4.420 nan 0.000 0.242 116 P C 0.716 178.023 177.300 0.010 0.000 1.197 116 P CA 0.692 63.804 63.100 0.021 0.000 0.765 116 P CB 0.431 32.140 31.700 0.014 0.000 0.936 117 D N 0.062 120.482 120.400 0.034 0.000 2.360 117 D HA -0.013 4.626 4.640 -0.001 0.000 0.210 117 D C 1.220 177.516 176.300 -0.007 0.000 1.047 117 D CA -0.193 53.815 54.000 0.015 0.000 0.854 117 D CB -0.832 39.987 40.800 0.031 0.000 0.936 117 D HN 0.233 nan 8.370 nan 0.000 0.514 118 L N -0.330 120.875 121.223 -0.031 0.000 2.554 118 L HA 0.384 4.723 4.340 -0.001 0.000 0.293 118 L C 0.282 177.127 176.870 -0.042 0.000 1.252 118 L CA 0.091 54.886 54.840 -0.074 0.000 0.862 118 L CB 0.354 42.246 42.059 -0.278 0.000 1.113 118 L HN -0.082 nan 8.230 nan 0.000 0.510 119 G N 2.885 111.685 108.800 0.001 0.000 2.420 119 G HA2 0.574 4.533 3.960 -0.001 0.000 0.331 119 G HA3 0.574 4.533 3.960 -0.001 0.000 0.331 119 G C -0.929 174.021 174.900 0.083 0.000 1.168 119 G CA -0.622 44.496 45.100 0.031 0.000 0.936 119 G HN 0.594 nan 8.290 nan 0.000 0.479 120 V N 2.016 121.988 119.914 0.097 0.000 2.435 120 V HA 0.431 4.550 4.120 -0.001 0.000 0.290 120 V C -0.649 175.542 176.094 0.162 0.000 1.030 120 V CA -0.625 61.774 62.300 0.164 0.000 0.881 120 V CB 1.492 33.408 31.823 0.156 0.000 0.983 120 V HN 0.559 nan 8.190 nan 0.000 0.445 121 I N 4.599 125.288 120.570 0.199 0.000 2.382 121 I HA 0.301 4.470 4.170 -0.001 0.000 0.285 121 I C -0.589 175.668 176.117 0.233 0.000 1.007 121 I CA -0.290 61.115 61.300 0.174 0.000 1.142 121 I CB 1.290 39.364 38.000 0.124 0.000 1.289 121 I HN 0.655 nan 8.210 nan 0.000 0.453 122 W N 7.975 129.281 121.300 0.010 0.000 2.282 122 W HA 0.530 5.189 4.660 -0.001 0.000 0.322 122 W C -1.326 175.271 176.519 0.131 0.000 1.011 122 W CA -0.703 56.687 57.345 0.074 0.000 1.392 122 W CB 1.552 30.985 29.460 -0.046 0.000 1.215 122 W HN 0.083 nan 8.180 nan 0.000 0.394 123 V N 7.018 126.904 119.914 -0.046 0.000 2.364 123 V HA 0.281 4.401 4.120 -0.001 0.000 0.272 123 V C -0.092 175.860 176.094 -0.236 0.000 1.036 123 V CA 0.233 62.419 62.300 -0.191 0.000 0.880 123 V CB 1.068 32.520 31.823 -0.618 0.000 0.991 123 V HN 0.439 nan 8.190 nan 0.000 0.460 124 D N 3.110 123.517 120.400 0.013 0.000 2.685 124 D HA 0.388 5.027 4.640 -0.001 0.000 0.236 124 D C 0.410 176.712 176.300 0.002 0.000 1.233 124 D CA -0.037 53.997 54.000 0.057 0.000 0.760 124 D CB 2.471 43.499 40.800 0.379 0.000 1.410 124 D HN 0.406 nan 8.370 nan 0.000 0.439 125 A N 1.554 124.285 122.820 -0.149 0.000 2.167 125 A HA 0.074 4.394 4.320 -0.001 0.000 0.214 125 A C 0.288 177.530 177.584 -0.571 0.000 1.151 125 A CA 1.149 52.962 52.037 -0.373 0.000 0.735 125 A CB -0.341 18.349 19.000 -0.517 0.000 0.802 125 A HN 0.542 nan 8.150 nan 0.000 0.467 126 H N -3.053 116.064 119.070 0.078 0.000 2.771 126 H HA 0.420 4.975 4.556 -0.002 0.000 0.367 126 H C 1.244 176.578 175.328 0.010 0.000 1.172 126 H CA -0.013 56.053 56.048 0.031 0.000 1.186 126 H CB 1.373 31.163 29.762 0.047 0.000 1.790 126 H HN 0.112 nan 8.280 nan 0.000 0.556 127 T N -2.779 111.737 114.554 -0.063 0.000 3.035 127 T HA -0.013 4.336 4.350 -0.001 0.000 0.259 127 T C 0.134 174.712 174.700 -0.203 0.000 1.078 127 T CA 0.431 62.285 62.100 -0.410 0.000 1.132 127 T CB -0.135 68.413 68.868 -0.533 0.000 0.900 127 T HN 0.682 nan 8.240 nan 0.000 0.480 128 D N 0.330 120.708 120.400 -0.036 0.000 2.708 128 D HA -0.137 4.502 4.640 -0.001 0.000 0.236 128 D C -0.034 176.197 176.300 -0.117 0.000 1.146 128 D CA 0.371 54.352 54.000 -0.030 0.000 0.662 128 D CB -1.658 39.199 40.800 0.095 0.000 1.059 128 D HN 0.590 nan 8.370 nan 0.000 0.428 129 I N -0.719 119.792 120.570 -0.099 0.000 3.833 129 I HA 0.027 4.196 4.170 -0.001 0.000 0.328 129 I C 0.205 176.294 176.117 -0.047 0.000 1.554 129 I CA -0.295 60.953 61.300 -0.086 0.000 1.116 129 I CB 0.130 38.072 38.000 -0.095 0.000 1.182 129 I HN -0.094 nan 8.210 nan 0.000 0.459 130 N N 1.824 120.513 118.700 -0.019 0.000 2.508 130 N HA 0.134 4.873 4.740 -0.001 0.000 0.264 130 N C 0.161 175.666 175.510 -0.007 0.000 1.216 130 N CA 0.485 53.531 53.050 -0.007 0.000 0.943 130 N CB 1.141 39.636 38.487 0.013 0.000 1.113 130 N HN 0.248 nan 8.380 nan 0.000 0.447 131 T N -1.659 112.871 114.554 -0.040 0.000 2.936 131 T HA 0.365 4.714 4.350 -0.001 0.000 0.282 131 T C -1.950 172.724 174.700 -0.043 0.000 1.003 131 T CA -1.788 60.251 62.100 -0.103 0.000 1.005 131 T CB 1.715 70.499 68.868 -0.139 0.000 1.097 131 T HN 0.119 nan 8.240 nan 0.000 0.532 132 P HA 0.021 nan 4.420 nan 0.000 0.222 132 P C 1.063 178.366 177.300 0.004 0.000 1.142 132 P CA 0.930 64.061 63.100 0.052 0.000 0.788 132 P CB -0.113 31.677 31.700 0.150 0.000 0.767 133 L N -2.440 118.764 121.223 -0.032 0.000 2.513 133 L HA 0.112 4.451 4.340 -0.001 0.000 0.222 133 L C 2.052 178.897 176.870 -0.042 0.000 1.096 133 L CA 1.255 56.066 54.840 -0.048 0.000 0.857 133 L CB -0.974 41.051 42.059 -0.057 0.000 1.026 133 L HN 0.062 nan 8.230 nan 0.000 0.469 134 T N -4.988 109.546 114.554 -0.032 0.000 3.014 134 T HA -0.006 4.343 4.350 -0.001 0.000 0.250 134 T C 1.079 175.771 174.700 -0.013 0.000 1.060 134 T CA 0.082 62.166 62.100 -0.027 0.000 1.040 134 T CB -0.100 68.753 68.868 -0.024 0.000 0.971 134 T HN 0.068 nan 8.240 nan 0.000 0.497 135 T N 1.637 116.191 114.554 0.001 0.000 2.940 135 T HA 0.220 4.569 4.350 -0.001 0.000 0.309 135 T C 0.914 175.620 174.700 0.009 0.000 1.056 135 T CA 0.376 62.486 62.100 0.016 0.000 1.137 135 T CB 0.688 69.583 68.868 0.046 0.000 0.976 135 T HN 0.317 nan 8.240 nan 0.000 0.547 136 T N 2.559 117.119 114.554 0.010 0.000 3.001 136 T HA 0.075 4.424 4.350 -0.001 0.000 0.251 136 T C 2.068 176.776 174.700 0.014 0.000 1.040 136 T CA 0.451 62.553 62.100 0.005 0.000 0.985 136 T CB 0.137 69.004 68.868 -0.001 0.000 1.011 136 T HN 0.726 nan 8.240 nan 0.000 0.509 137 S N 0.560 116.278 115.700 0.029 0.000 2.468 137 S HA 0.420 4.889 4.470 -0.001 0.000 0.226 137 S C 2.020 176.648 174.600 0.047 0.000 1.051 137 S CA 0.692 58.915 58.200 0.038 0.000 0.943 137 S CB -0.177 63.057 63.200 0.056 0.000 0.810 137 S HN 0.605 nan 8.310 nan 0.000 0.509 138 G N 1.768 110.606 108.800 0.062 0.000 2.176 138 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.253 138 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.253 138 G C -0.376 174.586 174.900 0.103 0.000 0.979 138 G CA -0.059 45.087 45.100 0.077 0.000 0.641 138 G HN 0.517 nan 8.290 nan 0.000 0.530 139 N N 0.639 119.411 118.700 0.120 0.000 2.411 139 N HA 0.408 5.147 4.740 -0.001 0.000 0.259 139 N C 1.576 177.238 175.510 0.255 0.000 1.103 139 N CA -0.306 52.831 53.050 0.144 0.000 0.954 139 N CB 1.270 39.825 38.487 0.114 0.000 1.085 139 N HN 0.196 nan 8.380 nan 0.000 0.485 140 L N 1.589 122.939 121.223 0.212 0.000 2.450 140 L HA -0.152 4.187 4.340 -0.001 0.000 0.224 140 L C 1.865 178.907 176.870 0.286 0.000 1.149 140 L CA 0.922 55.892 54.840 0.218 0.000 0.816 140 L CB -0.464 41.705 42.059 0.182 0.000 0.932 140 L HN 0.714 nan 8.230 nan 0.000 0.449 141 H N -2.519 116.633 119.070 0.137 0.000 2.559 141 H HA 0.062 4.617 4.556 -0.002 0.000 0.273 141 H C 1.540 176.979 175.328 0.185 0.000 1.000 141 H CA 0.427 56.586 56.048 0.185 0.000 1.195 141 H CB 0.015 29.881 29.762 0.173 0.000 1.368 141 H HN 0.184 nan 8.280 nan 0.000 0.592 142 G N 0.124 108.990 108.800 0.110 0.000 3.899 142 G HA2 0.138 4.097 3.960 -0.001 0.000 0.293 142 G HA3 0.138 4.097 3.960 -0.001 0.000 0.293 142 G C 0.376 175.311 174.900 0.059 0.000 1.054 142 G CA -0.322 44.756 45.100 -0.037 0.000 0.846 142 G HN 0.451 nan 8.290 nan 0.000 0.525 143 Q N -0.348 119.528 119.800 0.126 0.000 2.040 143 Q HA 0.082 4.422 4.340 -0.001 0.000 0.212 143 Q C -1.266 174.871 176.000 0.228 0.000 0.766 143 Q CA -0.559 55.347 55.803 0.173 0.000 0.967 143 Q CB 1.279 30.191 28.738 0.290 0.000 1.202 143 Q HN 0.264 nan 8.270 nan 0.000 0.446 144 P HA -0.174 nan 4.420 nan 0.000 0.216 144 P C 1.291 178.641 177.300 0.084 0.000 1.150 144 P CA 1.252 64.432 63.100 0.133 0.000 0.843 144 P CB 0.180 32.001 31.700 0.203 0.000 0.787 145 V N 1.143 120.984 119.914 -0.122 0.000 2.515 145 V HA -0.181 3.938 4.120 -0.001 0.000 0.250 145 V C 3.028 179.076 176.094 -0.077 0.000 1.058 145 V CA 2.171 64.338 62.300 -0.221 0.000 1.064 145 V CB -1.667 29.883 31.823 -0.455 0.000 0.675 145 V HN 0.306 nan 8.190 nan 0.000 0.461 146 S N 0.392 116.081 115.700 -0.019 0.000 2.382 146 S HA -0.177 4.292 4.470 -0.001 0.000 0.228 146 S C 1.809 176.334 174.600 -0.126 0.000 1.027 146 S CA 1.380 59.526 58.200 -0.089 0.000 0.991 146 S CB -0.782 62.330 63.200 -0.147 0.000 0.823 146 S HN 0.465 nan 8.310 nan 0.000 0.469 147 F N 1.520 121.390 119.950 -0.134 0.000 2.546 147 F HA 0.304 4.830 4.527 -0.001 0.000 0.298 147 F C 1.849 177.574 175.800 -0.126 0.000 1.120 147 F CA 0.419 58.328 58.000 -0.152 0.000 1.456 147 F CB -0.335 38.565 39.000 -0.166 0.000 1.088 147 F HN 0.195 nan 8.300 nan 0.000 0.572 148 L N -1.270 119.991 121.223 0.062 0.000 2.470 148 L HA 0.127 4.466 4.340 -0.001 0.000 0.219 148 L C 0.720 177.568 176.870 -0.037 0.000 1.071 148 L CA 0.016 54.859 54.840 0.005 0.000 0.850 148 L CB -0.045 42.018 42.059 0.006 0.000 1.040 148 L HN -0.116 nan 8.230 nan 0.000 0.475 149 L N 1.320 122.508 121.223 -0.058 0.000 2.462 149 L HA -0.002 4.337 4.340 -0.001 0.000 0.272 149 L C 1.237 178.068 176.870 -0.064 0.000 1.166 149 L CA 0.175 54.977 54.840 -0.064 0.000 0.880 149 L CB 1.021 43.037 42.059 -0.073 0.000 1.142 149 L HN 0.181 nan 8.230 nan 0.000 0.473 150 K N 2.207 122.575 120.400 -0.052 0.000 2.032 150 K HA -0.202 4.117 4.320 -0.001 0.000 0.209 150 K C 1.474 178.042 176.600 -0.052 0.000 1.048 150 K CA 1.549 57.806 56.287 -0.049 0.000 0.927 150 K CB 0.065 32.542 32.500 -0.039 0.000 0.712 150 K HN 0.517 nan 8.250 nan 0.000 0.441 151 E N 0.491 120.661 120.200 -0.050 0.000 2.333 151 E HA -0.125 4.225 4.350 -0.001 0.000 0.198 151 E C 1.251 177.816 176.600 -0.058 0.000 1.007 151 E CA 0.599 56.969 56.400 -0.049 0.000 0.845 151 E CB 0.055 29.727 29.700 -0.046 0.000 0.766 151 E HN 0.068 nan 8.360 nan 0.000 0.507 152 L N 0.294 121.473 121.223 -0.073 0.000 2.529 152 L HA 0.098 4.437 4.340 -0.001 0.000 0.223 152 L C 0.685 177.491 176.870 -0.106 0.000 1.113 152 L CA 0.512 55.297 54.840 -0.091 0.000 0.861 152 L CB -0.107 41.884 42.059 -0.112 0.000 1.012 152 L HN -0.123 nan 8.230 nan 0.000 0.461 153 K N -0.072 120.271 120.400 -0.096 0.000 2.419 153 K HA 0.322 4.641 4.320 -0.001 0.000 0.282 153 K C 0.939 177.492 176.600 -0.077 0.000 1.056 153 K CA 0.930 57.159 56.287 -0.097 0.000 1.035 153 K CB -0.113 32.341 32.500 -0.077 0.000 0.921 153 K HN 0.276 nan 8.250 nan 0.000 0.472 154 G N 3.944 112.694 108.800 -0.083 0.000 2.624 154 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.190 154 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.190 154 G C 0.656 175.518 174.900 -0.064 0.000 1.008 154 G CA -0.440 44.623 45.100 -0.061 0.000 0.731 154 G HN 0.518 nan 8.290 nan 0.000 0.478 155 K N -0.222 120.127 120.400 -0.086 0.000 2.367 155 K HA 0.442 4.761 4.320 -0.001 0.000 0.195 155 K C 0.342 176.867 176.600 -0.126 0.000 1.060 155 K CA -0.017 56.218 56.287 -0.086 0.000 1.022 155 K CB 0.687 33.141 32.500 -0.077 0.000 0.894 155 K HN 0.386 nan 8.250 nan 0.000 0.540 156 I N 3.259 123.720 120.570 -0.182 0.000 2.301 156 I HA 0.167 4.336 4.170 -0.001 0.000 0.292 156 I C -2.178 173.837 176.117 -0.170 0.000 1.046 156 I CA -2.433 58.702 61.300 -0.275 0.000 1.282 156 I CB 0.695 38.403 38.000 -0.486 0.000 1.409 156 I HN -0.087 nan 8.210 nan 0.000 0.484 157 P HA 0.109 nan 4.420 nan 0.000 0.274 157 P C -0.847 176.427 177.300 -0.044 0.000 1.260 157 P CA -0.444 62.681 63.100 0.042 0.000 0.793 157 P CB 0.468 32.329 31.700 0.268 0.000 1.048 158 D N 0.454 120.834 120.400 -0.034 0.000 2.383 158 D HA 0.097 4.736 4.640 -0.001 0.000 0.245 158 D C -0.376 175.660 176.300 -0.440 0.000 1.263 158 D CA 0.251 54.172 54.000 -0.132 0.000 0.936 158 D CB 0.114 40.882 40.800 -0.053 0.000 1.053 158 D HN -0.038 nan 8.370 nan 0.000 0.507 159 V N 4.696 124.317 119.914 -0.487 0.000 2.432 159 V HA 0.173 4.292 4.120 -0.001 0.000 0.275 159 V C -1.923 174.026 176.094 -0.242 0.000 1.043 159 V CA -1.774 60.023 62.300 -0.838 0.000 0.925 159 V CB 1.264 32.858 31.823 -0.382 0.000 0.985 159 V HN 0.278 nan 8.190 nan 0.000 0.466 160 P HA 0.147 nan 4.420 nan 0.000 0.261 160 P C 1.009 178.398 177.300 0.149 0.000 1.173 160 P CA 1.634 64.729 63.100 -0.008 0.000 0.760 160 P CB 0.432 32.149 31.700 0.028 0.000 0.783 161 G N 1.830 110.684 108.800 0.090 0.000 2.213 161 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.236 161 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.236 161 G C 0.297 175.127 174.900 -0.118 0.000 0.991 161 G CA -0.338 44.735 45.100 -0.045 0.000 0.629 161 G HN 0.443 nan 8.290 nan 0.000 0.517 162 F N 2.088 122.082 119.950 0.073 0.000 2.855 162 F HA 0.367 4.893 4.527 -0.002 0.000 0.317 162 F C 1.935 177.611 175.800 -0.206 0.000 1.169 162 F CA 0.311 58.255 58.000 -0.093 0.000 1.299 162 F CB 0.597 39.563 39.000 -0.056 0.000 0.962 162 F HN 0.208 nan 8.300 nan 0.000 0.506 163 S N 0.128 115.895 115.700 0.112 0.000 2.423 163 S HA -0.168 4.301 4.470 -0.001 0.000 0.231 163 S C 1.785 176.412 174.600 0.044 0.000 1.014 163 S CA 0.707 58.948 58.200 0.068 0.000 0.965 163 S CB -0.758 62.504 63.200 0.102 0.000 0.785 163 S HN 0.677 nan 8.310 nan 0.000 0.495 164 W N 2.075 123.401 121.300 0.043 0.000 2.699 164 W HA 0.314 4.973 4.660 -0.002 0.000 0.249 164 W C -0.344 176.211 176.519 0.060 0.000 1.280 164 W CA -0.451 56.913 57.345 0.032 0.000 1.345 164 W CB -1.164 28.296 29.460 -0.000 0.000 1.128 164 W HN -0.017 nan 8.180 nan 0.000 0.642 165 V N 3.365 122.836 119.914 -0.738 0.000 2.470 165 V HA 0.161 4.280 4.120 -0.001 0.000 0.276 165 V C 0.210 176.165 176.094 -0.231 0.000 1.040 165 V CA 0.716 62.630 62.300 -0.643 0.000 1.008 165 V CB 0.677 32.160 31.823 -0.567 0.000 0.990 165 V HN -0.033 nan 8.190 nan 0.000 0.477 166 T N 7.259 121.726 114.554 -0.145 0.000 2.847 166 T HA 0.377 4.726 4.350 -0.001 0.000 0.291 166 T C -2.549 172.117 174.700 -0.056 0.000 0.998 166 T CA -1.131 60.929 62.100 -0.068 0.000 0.967 166 T CB 1.660 70.516 68.868 -0.020 0.000 0.954 166 T HN 0.422 nan 8.240 nan 0.000 0.441 167 P HA 0.016 nan 4.420 nan 0.000 0.259 167 P C 0.704 177.985 177.300 -0.032 0.000 1.163 167 P CA -0.066 63.006 63.100 -0.046 0.000 0.760 167 P CB 0.127 31.795 31.700 -0.054 0.000 0.762 168 C N 2.859 122.143 119.300 -0.027 0.000 3.403 168 C HA 0.447 4.907 4.460 -0.001 0.000 0.317 168 C C 0.809 175.781 174.990 -0.031 0.000 1.346 168 C CA -0.524 58.481 59.018 -0.022 0.000 1.743 168 C CB -1.298 26.435 27.740 -0.011 0.000 2.308 168 C HN 0.567 nan 8.230 nan 0.000 0.675 169 I N -0.287 120.262 120.570 -0.036 0.000 2.509 169 I HA 0.647 4.816 4.170 -0.001 0.000 0.293 169 I C -0.272 175.823 176.117 -0.037 0.000 1.020 169 I CA -0.260 61.017 61.300 -0.038 0.000 1.088 169 I CB 1.861 39.836 38.000 -0.042 0.000 1.267 169 I HN 0.014 nan 8.210 nan 0.000 0.430 170 S N 3.944 119.626 115.700 -0.031 0.000 2.617 170 S HA 0.551 5.020 4.470 -0.001 0.000 0.269 170 S C 1.361 175.948 174.600 -0.021 0.000 1.292 170 S CA 0.136 58.319 58.200 -0.028 0.000 1.010 170 S CB 1.575 64.759 63.200 -0.026 0.000 0.944 170 S HN 0.922 nan 8.310 nan 0.000 0.536 171 A N 3.419 126.228 122.820 -0.018 0.000 2.024 171 A HA -0.106 4.213 4.320 -0.001 0.000 0.220 171 A C 1.900 179.508 177.584 0.040 0.000 1.164 171 A CA 1.902 53.937 52.037 -0.004 0.000 0.643 171 A CB -0.654 18.340 19.000 -0.010 0.000 0.806 171 A HN 0.941 nan 8.150 nan 0.000 0.451 172 K N -1.275 119.148 120.400 0.038 0.000 2.444 172 K HA 0.058 4.377 4.320 -0.001 0.000 0.193 172 K C -0.372 176.263 176.600 0.058 0.000 1.024 172 K CA 0.852 57.187 56.287 0.079 0.000 1.077 172 K CB 0.181 32.684 32.500 0.004 0.000 0.833 172 K HN 0.176 nan 8.250 nan 0.000 0.517 173 D N 1.179 121.603 120.400 0.040 0.000 2.501 173 D HA 0.146 4.785 4.640 -0.001 0.000 0.226 173 D C -0.631 175.711 176.300 0.069 0.000 1.198 173 D CA -0.110 53.907 54.000 0.028 0.000 0.830 173 D CB 0.471 41.263 40.800 -0.013 0.000 1.014 173 D HN 0.283 nan 8.370 nan 0.000 0.496 174 I N 0.074 120.702 120.570 0.096 0.000 2.608 174 I HA 0.372 4.541 4.170 -0.001 0.000 0.295 174 I C -1.518 174.617 176.117 0.031 0.000 1.049 174 I CA -0.712 60.596 61.300 0.014 0.000 1.063 174 I CB 2.277 40.198 38.000 -0.132 0.000 1.248 174 I HN -0.351 nan 8.210 nan 0.000 0.424 175 V N 7.467 127.384 119.914 0.005 0.000 2.638 175 V HA 0.451 4.570 4.120 -0.001 0.000 0.306 175 V C -1.153 174.982 176.094 0.070 0.000 1.052 175 V CA -0.523 61.816 62.300 0.065 0.000 0.885 175 V CB 1.655 33.594 31.823 0.192 0.000 0.999 175 V HN 0.593 nan 8.190 nan 0.000 0.424 176 Y N 4.471 124.923 120.300 0.253 0.000 2.387 176 Y HA 0.699 5.249 4.550 -0.001 0.000 0.330 176 Y C 0.126 176.213 175.900 0.311 0.000 1.133 176 Y CA -1.020 57.252 58.100 0.286 0.000 1.152 176 Y CB 1.600 40.203 38.460 0.238 0.000 1.215 176 Y HN 0.310 nan 8.280 nan 0.000 0.466 177 I N 1.591 122.416 120.570 0.425 0.000 2.586 177 I HA 0.355 4.524 4.170 -0.001 0.000 0.288 177 I C 0.525 176.742 176.117 0.166 0.000 1.147 177 I CA -0.484 60.979 61.300 0.272 0.000 1.047 177 I CB 1.422 39.507 38.000 0.141 0.000 1.244 177 I HN 0.812 nan 8.210 nan 0.000 0.429 178 G N 5.347 114.232 108.800 0.142 0.000 2.184 178 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.206 178 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.206 178 G C 0.194 175.109 174.900 0.024 0.000 0.995 178 G CA -0.553 44.582 45.100 0.059 0.000 0.651 178 G HN 0.476 nan 8.290 nan 0.000 0.511 179 L N 0.555 121.804 121.223 0.044 0.000 2.578 179 L HA 0.308 4.648 4.340 -0.001 0.000 0.279 179 L C 1.723 178.554 176.870 -0.064 0.000 1.227 179 L CA 1.269 56.079 54.840 -0.049 0.000 0.900 179 L CB 0.213 42.214 42.059 -0.097 0.000 1.144 179 L HN 0.575 nan 8.230 nan 0.000 0.496 180 R N 0.041 120.472 120.500 -0.115 0.000 2.425 180 R HA 0.202 4.541 4.340 -0.001 0.000 0.299 180 R C -0.664 175.588 176.300 -0.081 0.000 0.830 180 R CA -0.433 55.616 56.100 -0.085 0.000 1.052 180 R CB 0.287 30.550 30.300 -0.060 0.000 1.747 180 R HN 0.476 nan 8.270 nan 0.000 0.472 181 D N 1.465 121.813 120.400 -0.087 0.000 2.586 181 D HA 0.207 4.846 4.640 -0.001 0.000 0.254 181 D C -1.297 175.045 176.300 0.069 0.000 1.248 181 D CA -0.259 53.752 54.000 0.019 0.000 0.843 181 D CB 1.605 42.478 40.800 0.123 0.000 1.332 181 D HN 0.011 nan 8.370 nan 0.000 0.523 182 V N 2.503 122.400 119.914 -0.027 0.000 2.427 182 V HA 0.425 4.545 4.120 -0.001 0.000 0.286 182 V C 0.803 176.877 176.094 -0.033 0.000 1.034 182 V CA -0.859 61.411 62.300 -0.049 0.000 0.893 182 V CB 1.495 33.244 31.823 -0.123 0.000 0.982 182 V HN 0.316 nan 8.190 nan 0.000 0.452 183 N N 5.216 123.908 118.700 -0.014 0.000 2.482 183 N HA 0.162 4.901 4.740 -0.001 0.000 0.260 183 N C -1.767 173.749 175.510 0.009 0.000 1.236 183 N CA -1.117 51.929 53.050 -0.007 0.000 0.938 183 N CB 1.051 39.535 38.487 -0.006 0.000 1.128 183 N HN 0.394 nan 8.380 nan 0.000 0.448 184 P HA -0.208 nan 4.420 nan 0.000 0.217 184 P C 1.246 178.595 177.300 0.083 0.000 1.162 184 P CA 1.347 64.469 63.100 0.037 0.000 0.901 184 P CB 0.022 31.725 31.700 0.005 0.000 0.793 185 G N -0.595 108.231 108.800 0.044 0.000 2.422 185 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.218 185 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.218 185 G C 1.461 176.416 174.900 0.093 0.000 1.140 185 G CA 0.520 45.658 45.100 0.063 0.000 0.775 185 G HN 0.292 nan 8.290 nan 0.000 0.545 186 E N -0.575 119.649 120.200 0.041 0.000 2.077 186 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 186 E C 2.102 178.695 176.600 -0.013 0.000 0.989 186 E CA 0.682 57.078 56.400 -0.006 0.000 0.800 186 E CB -0.283 29.390 29.700 -0.044 0.000 0.746 186 E HN 0.591 nan 8.360 nan 0.000 0.452 187 H N -0.384 118.640 119.070 -0.076 0.000 2.357 187 H HA -0.175 4.380 4.556 -0.001 0.000 0.301 187 H C 2.092 177.388 175.328 -0.053 0.000 1.082 187 H CA 1.501 57.482 56.048 -0.112 0.000 1.342 187 H CB -0.042 29.667 29.762 -0.090 0.000 1.389 187 H HN 0.205 nan 8.280 nan 0.000 0.511 188 Y N 0.986 121.227 120.300 -0.099 0.000 2.165 188 Y HA -0.229 4.320 4.550 -0.002 0.000 0.286 188 Y C 2.260 178.077 175.900 -0.138 0.000 1.155 188 Y CA 1.557 59.583 58.100 -0.125 0.000 1.164 188 Y CB -0.398 38.030 38.460 -0.053 0.000 0.978 188 Y HN 0.136 nan 8.280 nan 0.000 0.513 189 I N -0.116 120.377 120.570 -0.127 0.000 2.202 189 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 189 I C 2.428 178.421 176.117 -0.206 0.000 1.091 189 I CA 1.115 62.312 61.300 -0.171 0.000 1.368 189 I CB -1.053 36.913 38.000 -0.056 0.000 1.058 189 I HN 0.255 nan 8.210 nan 0.000 0.410 190 L N 0.054 121.160 121.223 -0.195 0.000 1.951 190 L HA -0.303 4.036 4.340 -0.001 0.000 0.222 190 L C 2.706 179.478 176.870 -0.163 0.000 1.078 190 L CA 1.585 56.330 54.840 -0.159 0.000 0.778 190 L CB -0.776 41.121 42.059 -0.270 0.000 0.893 190 L HN 0.185 nan 8.230 nan 0.000 0.436 191 K N -0.546 119.678 120.400 -0.293 0.000 2.009 191 K HA -0.152 4.167 4.320 -0.001 0.000 0.210 191 K C 2.027 178.478 176.600 -0.248 0.000 1.049 191 K CA 2.038 58.173 56.287 -0.253 0.000 0.929 191 K CB -1.103 31.177 32.500 -0.367 0.000 0.714 191 K HN 0.326 nan 8.250 nan 0.000 0.440 192 T N 2.422 116.739 114.554 -0.395 0.000 2.699 192 T HA -0.099 4.250 4.350 -0.001 0.000 0.268 192 T C 1.942 176.506 174.700 -0.227 0.000 1.036 192 T CA 1.188 63.054 62.100 -0.391 0.000 1.147 192 T CB -0.127 68.319 68.868 -0.703 0.000 0.862 192 T HN 0.127 nan 8.240 nan 0.000 0.446 193 L N -0.157 120.953 121.223 -0.189 0.000 2.446 193 L HA 0.242 4.582 4.340 -0.001 0.000 0.219 193 L C 1.748 178.581 176.870 -0.061 0.000 1.116 193 L CA 0.419 55.196 54.840 -0.106 0.000 0.844 193 L CB -0.408 41.599 42.059 -0.085 0.000 0.970 193 L HN 0.497 nan 8.230 nan 0.000 0.457 194 G N 1.461 110.224 108.800 -0.060 0.000 2.212 194 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.255 194 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.255 194 G C 0.068 174.975 174.900 0.013 0.000 1.062 194 G CA -0.399 44.686 45.100 -0.025 0.000 0.815 194 G HN 0.127 nan 8.290 nan 0.000 0.497 195 I N -0.044 120.552 120.570 0.042 0.000 2.496 195 I HA 0.272 4.441 4.170 -0.001 0.000 0.285 195 I C 0.867 177.026 176.117 0.070 0.000 1.080 195 I CA -1.058 60.294 61.300 0.086 0.000 1.404 195 I CB 1.061 39.152 38.000 0.152 0.000 1.403 195 I HN 0.110 nan 8.210 nan 0.000 0.539 196 K N 7.744 128.091 120.400 -0.089 0.000 2.379 196 K HA 0.212 4.532 4.320 -0.001 0.000 0.284 196 K C -1.024 175.499 176.600 -0.129 0.000 1.044 196 K CA 0.205 56.258 56.287 -0.389 0.000 0.974 196 K CB 0.014 31.914 32.500 -0.999 0.000 0.962 196 K HN 0.479 nan 8.250 nan 0.000 0.474 197 Y N 1.461 121.608 120.300 -0.254 0.000 2.562 197 Y HA 0.639 5.188 4.550 -0.001 0.000 0.345 197 Y C -1.431 174.255 175.900 -0.356 0.000 1.045 197 Y CA -1.621 56.442 58.100 -0.062 0.000 1.028 197 Y CB 1.051 39.539 38.460 0.046 0.000 1.297 197 Y HN 0.302 nan 8.280 nan 0.000 0.463 198 F N 2.491 122.561 119.950 0.199 0.000 2.564 198 F HA 0.479 5.005 4.527 -0.002 0.000 0.368 198 F C 0.439 176.358 175.800 0.199 0.000 1.127 198 F CA -0.696 57.373 58.000 0.115 0.000 1.170 198 F CB 1.335 40.366 39.000 0.051 0.000 1.397 198 F HN 0.746 nan 8.300 nan 0.000 0.493 199 S N 2.051 117.973 115.700 0.371 0.000 2.626 199 S HA 0.158 4.627 4.470 -0.001 0.000 0.257 199 S C 1.473 176.171 174.600 0.164 0.000 1.288 199 S CA -0.703 57.627 58.200 0.217 0.000 0.980 199 S CB 0.689 63.977 63.200 0.146 0.000 0.975 199 S HN 0.481 nan 8.310 nan 0.000 0.577 200 M N 0.708 120.364 119.600 0.094 0.000 2.358 200 M HA -0.053 4.426 4.480 -0.001 0.000 0.264 200 M C 2.101 178.447 176.300 0.077 0.000 1.064 200 M CA 1.270 56.615 55.300 0.075 0.000 1.093 200 M CB -2.274 30.351 32.600 0.042 0.000 1.401 200 M HN 0.818 nan 8.290 nan 0.000 0.440 201 T N 0.185 114.787 114.554 0.081 0.000 2.737 201 T HA -0.121 4.229 4.350 -0.001 0.000 0.265 201 T C 1.738 176.489 174.700 0.086 0.000 1.038 201 T CA 1.373 63.515 62.100 0.071 0.000 1.144 201 T CB -0.034 68.874 68.868 0.066 0.000 0.866 201 T HN 0.288 nan 8.240 nan 0.000 0.434 202 E N 0.692 120.966 120.200 0.124 0.000 2.072 202 E HA -0.042 4.307 4.350 -0.001 0.000 0.191 202 E C 2.323 179.022 176.600 0.165 0.000 0.985 202 E CA 0.490 56.981 56.400 0.153 0.000 0.801 202 E CB -0.617 29.209 29.700 0.210 0.000 0.750 202 E HN 0.219 nan 8.360 nan 0.000 0.452 203 V N 1.655 121.661 119.914 0.154 0.000 2.332 203 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 203 V C 1.503 177.631 176.094 0.056 0.000 1.055 203 V CA 2.011 64.367 62.300 0.093 0.000 1.038 203 V CB -0.479 31.390 31.823 0.077 0.000 0.651 203 V HN 0.233 nan 8.190 nan 0.000 0.450 204 D N -0.381 120.054 120.400 0.058 0.000 2.097 204 D HA -0.158 4.481 4.640 -0.001 0.000 0.195 204 D C 2.285 178.606 176.300 0.034 0.000 0.989 204 D CA 1.408 55.432 54.000 0.039 0.000 0.827 204 D CB -0.243 40.581 40.800 0.039 0.000 0.966 204 D HN 0.370 nan 8.370 nan 0.000 0.456 205 R N 0.304 120.832 120.500 0.046 0.000 2.062 205 R HA -0.038 4.301 4.340 -0.001 0.000 0.231 205 R C 2.391 178.712 176.300 0.036 0.000 1.136 205 R CA 0.922 57.045 56.100 0.039 0.000 0.948 205 R CB -0.258 30.070 30.300 0.047 0.000 0.845 205 R HN 0.149 nan 8.270 nan 0.000 0.430 206 L N -0.534 120.719 121.223 0.051 0.000 2.127 206 L HA 0.212 4.552 4.340 -0.001 0.000 0.203 206 L C 0.895 177.765 176.870 0.001 0.000 1.080 206 L CA 0.570 55.433 54.840 0.039 0.000 0.768 206 L CB -0.194 41.910 42.059 0.075 0.000 0.924 206 L HN 0.601 nan 8.230 nan 0.000 0.444 207 G N -0.440 108.354 108.800 -0.010 0.000 2.697 207 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.686 207 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.686 207 G C 0.044 174.894 174.900 -0.084 0.000 1.179 207 G CA -0.252 44.817 45.100 -0.052 0.000 0.765 207 G HN 0.092 nan 8.290 nan 0.000 0.649 208 I N 1.396 121.890 120.570 -0.127 0.000 2.614 208 I HA 0.013 4.182 4.170 -0.001 0.000 0.258 208 I C 2.452 178.468 176.117 -0.169 0.000 1.189 208 I CA 2.237 63.458 61.300 -0.132 0.000 1.462 208 I CB -0.239 37.694 38.000 -0.112 0.000 1.092 208 I HN 0.793 nan 8.210 nan 0.000 0.442 209 G N 0.572 109.192 108.800 -0.299 0.000 2.433 209 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.216 209 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.216 209 G C 1.643 176.530 174.900 -0.022 0.000 1.186 209 G CA 0.853 45.818 45.100 -0.224 0.000 0.779 209 G HN 0.214 nan 8.290 nan 0.000 0.543 210 K N 0.162 120.530 120.400 -0.052 0.000 2.217 210 K HA 0.128 4.447 4.320 -0.001 0.000 0.202 210 K C 2.483 179.034 176.600 -0.081 0.000 1.051 210 K CA 0.500 56.770 56.287 -0.028 0.000 0.952 210 K CB -0.505 31.991 32.500 -0.008 0.000 0.736 210 K HN 0.164 nan 8.250 nan 0.000 0.453 211 V N 0.693 120.514 119.914 -0.155 0.000 2.343 211 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 211 V C 2.215 178.038 176.094 -0.451 0.000 1.051 211 V CA 1.608 63.644 62.300 -0.440 0.000 1.036 211 V CB -0.392 31.208 31.823 -0.371 0.000 0.654 211 V HN 0.342 nan 8.190 nan 0.000 0.451 212 M N -0.819 118.689 119.600 -0.154 0.000 2.254 212 M HA -0.096 4.383 4.480 -0.001 0.000 0.265 212 M C 2.115 178.384 176.300 -0.051 0.000 1.066 212 M CA 1.371 56.627 55.300 -0.073 0.000 1.123 212 M CB -1.130 31.517 32.600 0.078 0.000 1.388 212 M HN 0.491 nan 8.290 nan 0.000 0.425 213 E N 0.558 120.747 120.200 -0.017 0.000 2.072 213 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 213 E C 1.713 178.320 176.600 0.013 0.000 0.985 213 E CA 1.113 57.517 56.400 0.006 0.000 0.801 213 E CB 0.190 29.904 29.700 0.024 0.000 0.750 213 E HN 0.543 nan 8.360 nan 0.000 0.452 214 E N -0.458 119.739 120.200 -0.003 0.000 2.152 214 E HA -0.101 4.249 4.350 -0.001 0.000 0.192 214 E C 2.048 178.732 176.600 0.139 0.000 0.983 214 E CA 1.265 57.720 56.400 0.091 0.000 0.818 214 E CB 0.093 29.900 29.700 0.178 0.000 0.758 214 E HN 0.210 nan 8.360 nan 0.000 0.467 215 T N 1.546 116.084 114.554 -0.026 0.000 2.737 215 T HA -0.085 4.264 4.350 -0.001 0.000 0.265 215 T C 1.934 176.711 174.700 0.128 0.000 1.038 215 T CA 0.766 62.904 62.100 0.063 0.000 1.144 215 T CB -0.135 68.671 68.868 -0.103 0.000 0.866 215 T HN 0.080 nan 8.240 nan 0.000 0.434 216 L N 0.745 122.000 121.223 0.052 0.000 2.141 216 L HA -0.054 4.285 4.340 -0.001 0.000 0.209 216 L C 2.744 179.652 176.870 0.063 0.000 1.094 216 L CA 0.819 55.686 54.840 0.046 0.000 0.763 216 L CB -0.416 41.644 42.059 0.002 0.000 0.908 216 L HN 0.232 nan 8.230 nan 0.000 0.437 217 S N -1.317 114.433 115.700 0.085 0.000 2.406 217 S HA -0.168 4.301 4.470 -0.001 0.000 0.228 217 S C 1.814 176.480 174.600 0.110 0.000 1.020 217 S CA 0.679 58.928 58.200 0.080 0.000 0.965 217 S CB -0.231 63.019 63.200 0.082 0.000 0.798 217 S HN 0.409 nan 8.310 nan 0.000 0.488 218 Y N 1.782 122.110 120.300 0.048 0.000 2.242 218 Y HA 0.053 4.603 4.550 -0.001 0.000 0.291 218 Y C 1.692 177.612 175.900 0.033 0.000 1.137 218 Y CA 1.240 59.370 58.100 0.050 0.000 1.181 218 Y CB -0.119 38.395 38.460 0.091 0.000 0.989 218 Y HN 0.141 nan 8.280 nan 0.000 0.527 219 L N -1.015 120.269 121.223 0.101 0.000 2.298 219 L HA -0.008 4.331 4.340 -0.001 0.000 0.209 219 L C 1.582 178.436 176.870 -0.027 0.000 1.084 219 L CA 0.512 55.359 54.840 0.012 0.000 0.816 219 L CB -0.018 42.103 42.059 0.103 0.000 0.967 219 L HN 0.184 nan 8.230 nan 0.000 0.460 220 L N -1.542 119.676 121.223 -0.007 0.000 2.664 220 L HA 0.242 4.582 4.340 -0.001 0.000 0.233 220 L C 2.306 179.160 176.870 -0.026 0.000 1.113 220 L CA 0.206 55.035 54.840 -0.019 0.000 0.896 220 L CB -0.368 41.684 42.059 -0.011 0.000 1.163 220 L HN 0.158 nan 8.230 nan 0.000 0.497 221 G N 0.848 109.631 108.800 -0.028 0.000 2.587 221 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.217 221 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.217 221 G C 1.585 176.463 174.900 -0.036 0.000 1.240 221 G CA 0.460 45.544 45.100 -0.027 0.000 0.794 221 G HN 0.117 nan 8.290 nan 0.000 0.580 222 R N 0.949 121.416 120.500 -0.056 0.000 2.168 222 R HA -0.123 4.216 4.340 -0.001 0.000 0.242 222 R C 0.803 177.081 176.300 -0.037 0.000 1.123 222 R CA 1.907 57.976 56.100 -0.052 0.000 0.928 222 R CB -0.768 29.489 30.300 -0.072 0.000 0.873 222 R HN 0.569 nan 8.270 nan 0.000 0.434 223 K N -0.277 120.101 120.400 -0.036 0.000 2.575 223 K HA 0.262 4.581 4.320 -0.001 0.000 0.279 223 K C -1.124 175.462 176.600 -0.023 0.000 0.969 223 K CA -0.789 55.483 56.287 -0.025 0.000 0.868 223 K CB 1.311 33.799 32.500 -0.020 0.000 1.457 223 K HN -0.302 nan 8.250 nan 0.000 0.426 224 K N 2.347 122.736 120.400 -0.018 0.000 2.292 224 K HA 0.217 4.536 4.320 -0.001 0.000 0.290 224 K C -0.054 176.538 176.600 -0.012 0.000 1.083 224 K CA -0.275 56.001 56.287 -0.018 0.000 0.918 224 K CB 0.226 32.714 32.500 -0.019 0.000 1.089 224 K HN 0.700 nan 8.250 nan 0.000 0.473 225 R N 1.969 122.462 120.500 -0.012 0.000 2.888 225 R HA 0.603 4.942 4.340 -0.001 0.000 0.266 225 R C -2.908 173.386 176.300 -0.011 0.000 1.020 225 R CA -2.708 53.389 56.100 -0.005 0.000 0.963 225 R CB -1.048 29.251 30.300 -0.002 0.000 1.197 225 R HN 0.130 nan 8.270 nan 0.000 0.481 226 P HA 0.062 nan 4.420 nan 0.000 0.266 226 P C -0.575 176.746 177.300 0.034 0.000 1.193 226 P CA 0.310 63.396 63.100 -0.023 0.000 0.770 226 P CB 0.386 32.037 31.700 -0.082 0.000 0.836 227 I N 2.067 122.679 120.570 0.070 0.000 2.433 227 I HA 0.273 4.442 4.170 -0.001 0.000 0.292 227 I C 0.101 176.340 176.117 0.203 0.000 1.001 227 I CA -0.614 60.746 61.300 0.100 0.000 1.119 227 I CB 1.348 39.372 38.000 0.040 0.000 1.289 227 I HN 0.409 nan 8.210 nan 0.000 0.438 228 H N 6.420 125.576 119.070 0.143 0.000 2.511 228 H HA 0.507 5.062 4.556 -0.001 0.000 0.328 228 H C -1.370 174.043 175.328 0.143 0.000 1.044 228 H CA -0.658 55.516 56.048 0.210 0.000 1.212 228 H CB 1.433 31.332 29.762 0.230 0.000 1.428 228 H HN 0.422 nan 8.280 nan 0.000 0.483 229 L N 4.685 125.792 121.223 -0.193 0.000 2.276 229 L HA 0.412 4.751 4.340 -0.001 0.000 0.286 229 L C -0.735 176.062 176.870 -0.122 0.000 1.024 229 L CA 0.009 54.808 54.840 -0.069 0.000 0.826 229 L CB 1.271 43.304 42.059 -0.044 0.000 1.211 229 L HN 0.559 nan 8.230 nan 0.000 0.422 230 S N 5.358 121.061 115.700 0.004 0.000 2.423 230 S HA 0.459 4.928 4.470 -0.001 0.000 0.317 230 S C -0.906 173.588 174.600 -0.177 0.000 1.065 230 S CA -0.376 57.783 58.200 -0.069 0.000 1.111 230 S CB -0.171 62.917 63.200 -0.187 0.000 0.968 230 S HN 0.457 nan 8.310 nan 0.000 0.474 231 F N 4.661 124.467 119.950 -0.240 0.000 2.361 231 F HA 0.374 4.900 4.527 -0.002 0.000 0.364 231 F C 0.079 175.699 175.800 -0.302 0.000 1.117 231 F CA -0.984 56.882 58.000 -0.222 0.000 1.071 231 F CB 0.828 39.738 39.000 -0.149 0.000 1.188 231 F HN 0.413 nan 8.300 nan 0.000 0.464 232 D N 4.990 125.190 120.400 -0.334 0.000 2.274 232 D HA 0.099 4.739 4.640 -0.001 0.000 0.239 232 D C 1.259 177.531 176.300 -0.046 0.000 1.104 232 D CA -0.131 53.730 54.000 -0.233 0.000 0.840 232 D CB 1.799 42.529 40.800 -0.117 0.000 1.100 232 D HN 0.477 nan 8.370 nan 0.000 0.477 233 V N 2.011 122.002 119.914 0.127 0.000 2.828 233 V HA -0.191 3.928 4.120 -0.001 0.000 0.260 233 V C 1.215 177.393 176.094 0.140 0.000 1.101 233 V CA 1.885 64.316 62.300 0.219 0.000 1.123 233 V CB -0.683 31.247 31.823 0.178 0.000 0.704 233 V HN 0.545 nan 8.190 nan 0.000 0.493 234 D N 0.812 121.266 120.400 0.090 0.000 2.336 234 D HA 0.121 4.761 4.640 -0.001 0.000 0.229 234 D C 1.861 178.175 176.300 0.022 0.000 1.061 234 D CA 0.830 54.886 54.000 0.092 0.000 0.875 234 D CB -0.173 40.717 40.800 0.151 0.000 0.904 234 D HN 0.438 nan 8.370 nan 0.000 0.525 235 G N 0.162 108.936 108.800 -0.043 0.000 2.430 235 G HA2 0.070 4.029 3.960 -0.001 0.000 0.216 235 G HA3 0.070 4.029 3.960 -0.001 0.000 0.216 235 G C 0.799 175.680 174.900 -0.031 0.000 1.146 235 G CA -0.014 45.017 45.100 -0.114 0.000 0.793 235 G HN 0.287 nan 8.290 nan 0.000 0.537 236 L N 0.528 121.783 121.223 0.054 0.000 2.399 236 L HA 0.308 4.648 4.340 -0.001 0.000 0.266 236 L C -0.029 176.953 176.870 0.185 0.000 1.114 236 L CA -0.949 53.973 54.840 0.136 0.000 0.804 236 L CB 1.015 43.194 42.059 0.200 0.000 1.146 236 L HN -0.003 nan 8.230 nan 0.000 0.451 237 D N 2.498 123.058 120.400 0.266 0.000 2.488 237 D HA -0.005 4.635 4.640 -0.001 0.000 0.238 237 D C -1.483 174.956 176.300 0.231 0.000 1.138 237 D CA -0.832 53.320 54.000 0.253 0.000 0.873 237 D CB 0.895 41.881 40.800 0.310 0.000 1.183 237 D HN 0.266 nan 8.370 nan 0.000 0.458 238 P HA -0.119 nan 4.420 nan 0.000 0.236 238 P C 0.446 177.757 177.300 0.020 0.000 1.172 238 P CA 0.613 63.763 63.100 0.083 0.000 0.759 238 P CB -0.045 31.690 31.700 0.059 0.000 0.843 239 S N -2.669 112.996 115.700 -0.058 0.000 2.548 239 S HA 0.113 4.582 4.470 -0.001 0.000 0.215 239 S C 1.263 175.613 174.600 -0.417 0.000 0.976 239 S CA -0.070 57.966 58.200 -0.273 0.000 0.908 239 S CB -0.787 62.157 63.200 -0.426 0.000 0.781 239 S HN 0.002 nan 8.310 nan 0.000 0.519 240 F N 2.213 122.201 119.950 0.062 0.000 2.619 240 F HA 0.276 4.804 4.527 0.001 0.000 0.281 240 F C 1.259 177.115 175.800 0.092 0.000 1.065 240 F CA 0.438 58.488 58.000 0.083 0.000 1.304 240 F CB 0.254 39.348 39.000 0.157 0.000 1.059 240 F HN 0.282 nan 8.300 nan 0.000 0.648 241 T N -1.451 113.264 114.554 0.269 0.000 3.514 241 T HA 0.273 4.623 4.350 -0.001 0.000 0.259 241 T C -2.027 172.749 174.700 0.127 0.000 1.466 241 T CA -1.694 60.519 62.100 0.189 0.000 1.562 241 T CB 0.633 69.624 68.868 0.204 0.000 0.924 241 T HN -0.134 nan 8.240 nan 0.000 0.678 242 P HA -0.007 nan 4.420 nan 0.000 0.216 242 P C 0.875 178.213 177.300 0.063 0.000 1.153 242 P CA 0.707 63.844 63.100 0.061 0.000 0.848 242 P CB -0.132 31.588 31.700 0.033 0.000 0.787 243 A N 0.162 123.020 122.820 0.064 0.000 3.030 243 A HA 0.326 4.646 4.320 -0.001 0.000 0.273 243 A C 0.325 177.951 177.584 0.070 0.000 1.841 243 A CA 0.481 52.553 52.037 0.059 0.000 1.479 243 A CB -1.386 17.645 19.000 0.052 0.000 1.048 243 A HN 0.219 nan 8.150 nan 0.000 0.612 244 T N -0.471 114.129 114.554 0.076 0.000 2.932 244 T HA 0.494 4.843 4.350 -0.001 0.000 0.318 244 T C 1.354 176.110 174.700 0.093 0.000 1.265 244 T CA 0.244 62.398 62.100 0.090 0.000 1.036 244 T CB 1.224 70.156 68.868 0.108 0.000 1.209 244 T HN 0.603 nan 8.240 nan 0.000 0.484 245 G N 1.545 110.407 108.800 0.103 0.000 2.440 245 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.218 245 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.218 245 G C 0.519 175.489 174.900 0.117 0.000 1.154 245 G CA 1.198 46.361 45.100 0.105 0.000 0.767 245 G HN 0.761 nan 8.290 nan 0.000 0.552 246 T N 2.444 117.087 114.554 0.148 0.000 3.327 246 T HA 0.427 4.776 4.350 -0.001 0.000 0.373 246 T C -2.804 172.022 174.700 0.210 0.000 1.589 246 T CA -1.006 61.191 62.100 0.161 0.000 1.497 246 T CB 2.374 71.312 68.868 0.117 0.000 1.032 246 T HN 0.102 nan 8.240 nan 0.000 0.640 247 P HA 0.499 nan 4.420 nan 0.000 0.278 247 P C -0.835 176.528 177.300 0.106 0.000 1.238 247 P CA -0.441 62.730 63.100 0.120 0.000 0.794 247 P CB 1.473 33.226 31.700 0.089 0.000 0.955 248 V N 2.918 122.875 119.914 0.072 0.000 2.638 248 V HA 0.200 4.320 4.120 -0.001 0.000 0.306 248 V C 0.735 176.849 176.094 0.032 0.000 1.052 248 V CA -0.997 61.329 62.300 0.043 0.000 0.885 248 V CB 1.898 33.717 31.823 -0.006 0.000 0.999 248 V HN 0.527 nan 8.190 nan 0.000 0.424 249 V N 1.659 121.592 119.914 0.031 0.000 3.237 249 V HA 0.719 4.838 4.120 -0.001 0.000 0.305 249 V C 1.216 177.328 176.094 0.029 0.000 1.096 249 V CA 0.589 62.907 62.300 0.030 0.000 1.130 249 V CB 0.471 32.307 31.823 0.022 0.000 1.048 249 V HN 2.044 nan 8.190 nan 0.000 0.484 250 G N 1.451 110.275 108.800 0.040 0.000 2.246 250 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.273 250 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.273 250 G C 0.448 175.379 174.900 0.052 0.000 1.055 250 G CA 0.307 45.433 45.100 0.045 0.000 0.851 250 G HN 1.813 nan 8.290 nan 0.000 0.500 251 G N -1.284 107.561 108.800 0.074 0.000 2.525 251 G HA2 0.660 4.619 3.960 -0.001 0.000 0.287 251 G HA3 0.660 4.619 3.960 -0.001 0.000 0.287 251 G C 0.488 175.447 174.900 0.099 0.000 1.350 251 G CA -1.096 44.048 45.100 0.074 0.000 1.039 251 G HN 0.669 nan 8.290 nan 0.000 0.513 252 L N 0.701 121.971 121.223 0.078 0.000 2.456 252 L HA 0.240 4.579 4.340 -0.001 0.000 0.272 252 L C 1.554 178.467 176.870 0.071 0.000 1.189 252 L CA -0.472 54.406 54.840 0.062 0.000 0.846 252 L CB 0.744 42.823 42.059 0.032 0.000 1.111 252 L HN 0.719 nan 8.230 nan 0.000 0.475 253 T N -1.116 113.450 114.554 0.020 0.000 2.788 253 T HA 0.030 4.379 4.350 -0.001 0.000 0.287 253 T C 0.968 175.406 174.700 -0.437 0.000 1.007 253 T CA -0.195 61.832 62.100 -0.122 0.000 1.005 253 T CB 0.572 69.441 68.868 0.002 0.000 1.012 253 T HN 0.486 nan 8.240 nan 0.000 0.530 254 Y N 1.543 121.094 120.300 -1.248 0.000 2.053 254 Y HA -0.145 4.405 4.550 0.000 0.000 0.277 254 Y C 2.867 178.562 175.900 -0.343 0.000 1.159 254 Y CA 1.845 59.429 58.100 -0.860 0.000 1.125 254 Y CB -0.372 37.568 38.460 -0.867 0.000 0.969 254 Y HN 0.654 nan 8.280 nan 0.000 0.492 255 R N 0.110 120.531 120.500 -0.131 0.000 2.117 255 R HA -0.211 4.128 4.340 -0.001 0.000 0.243 255 R C 2.136 178.395 176.300 -0.069 0.000 1.143 255 R CA 2.008 58.065 56.100 -0.072 0.000 0.968 255 R CB -0.371 29.930 30.300 0.003 0.000 0.863 255 R HN 0.532 nan 8.270 nan 0.000 0.444 256 E N -0.713 119.445 120.200 -0.069 0.000 2.208 256 E HA -0.079 4.270 4.350 -0.001 0.000 0.193 256 E C 2.021 178.630 176.600 0.015 0.000 0.988 256 E CA 0.841 57.236 56.400 -0.007 0.000 0.828 256 E CB 0.004 29.698 29.700 -0.009 0.000 0.763 256 E HN 0.511 nan 8.360 nan 0.000 0.478 257 G N 1.070 109.832 108.800 -0.064 0.000 2.403 257 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.216 257 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.216 257 G C 1.558 176.393 174.900 -0.108 0.000 1.154 257 G CA 0.144 45.237 45.100 -0.011 0.000 0.784 257 G HN 0.072 nan 8.290 nan 0.000 0.538 258 L N -1.086 120.003 121.223 -0.223 0.000 2.109 258 L HA 0.021 4.360 4.340 -0.001 0.000 0.207 258 L C 2.545 179.360 176.870 -0.092 0.000 1.086 258 L CA 0.829 55.537 54.840 -0.219 0.000 0.760 258 L CB -0.416 41.480 42.059 -0.272 0.000 0.910 258 L HN 0.246 nan 8.230 nan 0.000 0.437 259 Y N 0.947 121.176 120.300 -0.118 0.000 2.145 259 Y HA -0.251 4.298 4.550 -0.002 0.000 0.286 259 Y C 2.431 178.295 175.900 -0.060 0.000 1.145 259 Y CA 1.443 59.497 58.100 -0.076 0.000 1.148 259 Y CB -0.141 38.280 38.460 -0.064 0.000 0.981 259 Y HN -0.014 nan 8.280 nan 0.000 0.507 260 I N -0.306 120.285 120.570 0.035 0.000 2.118 260 I HA -0.420 3.749 4.170 -0.001 0.000 0.241 260 I C 2.476 178.536 176.117 -0.094 0.000 1.070 260 I CA 2.309 63.606 61.300 -0.006 0.000 1.327 260 I CB -0.790 37.266 38.000 0.093 0.000 1.034 260 I HN 0.402 nan 8.210 nan 0.000 0.405 261 T N -2.219 112.277 114.554 -0.096 0.000 2.857 261 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 261 T C 1.632 176.238 174.700 -0.157 0.000 1.048 261 T CA 1.028 63.043 62.100 -0.143 0.000 1.139 261 T CB -0.433 68.311 68.868 -0.207 0.000 0.874 261 T HN 0.389 nan 8.240 nan 0.000 0.455 262 E N 0.829 120.916 120.200 -0.188 0.000 2.153 262 E HA -0.110 4.239 4.350 -0.001 0.000 0.194 262 E C 2.414 178.913 176.600 -0.169 0.000 0.988 262 E CA 0.983 57.290 56.400 -0.156 0.000 0.811 262 E CB -0.001 29.588 29.700 -0.185 0.000 0.746 262 E HN 0.499 nan 8.360 nan 0.000 0.466 263 E N 0.370 120.377 120.200 -0.322 0.000 2.216 263 E HA -0.057 4.293 4.350 -0.001 0.000 0.192 263 E C 2.069 178.563 176.600 -0.176 0.000 0.988 263 E CA 0.433 56.650 56.400 -0.306 0.000 0.834 263 E CB 0.067 29.497 29.700 -0.450 0.000 0.772 263 E HN 0.352 nan 8.360 nan 0.000 0.479 264 I N 0.423 120.911 120.570 -0.137 0.000 2.353 264 I HA -0.266 3.904 4.170 -0.001 0.000 0.248 264 I C 2.418 178.477 176.117 -0.096 0.000 1.119 264 I CA 0.825 62.065 61.300 -0.100 0.000 1.417 264 I CB -0.226 37.724 38.000 -0.083 0.000 1.078 264 I HN 0.063 nan 8.210 nan 0.000 0.421 265 Y N 2.241 122.428 120.300 -0.189 0.000 2.145 265 Y HA -0.260 4.290 4.550 -0.001 0.000 0.286 265 Y C 2.301 178.126 175.900 -0.125 0.000 1.145 265 Y CA 1.639 59.634 58.100 -0.176 0.000 1.148 265 Y CB -0.314 38.033 38.460 -0.188 0.000 0.981 265 Y HN -0.051 nan 8.280 nan 0.000 0.507 266 K N -0.349 119.821 120.400 -0.385 0.000 2.280 266 K HA -0.126 4.193 4.320 -0.001 0.000 0.202 266 K C 2.066 178.478 176.600 -0.314 0.000 1.047 266 K CA 1.575 57.613 56.287 -0.415 0.000 0.942 266 K CB -0.319 32.064 32.500 -0.195 0.000 0.739 266 K HN 0.602 nan 8.250 nan 0.000 0.457 267 T N -2.441 111.970 114.554 -0.238 0.000 2.867 267 T HA -0.051 4.298 4.350 -0.001 0.000 0.268 267 T C 1.602 176.190 174.700 -0.186 0.000 1.057 267 T CA 0.946 62.947 62.100 -0.165 0.000 1.136 267 T CB -0.436 68.364 68.868 -0.114 0.000 0.874 267 T HN 0.330 nan 8.240 nan 0.000 0.466 268 G N 1.015 109.655 108.800 -0.267 0.000 2.160 268 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.251 268 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.251 268 G C 0.450 175.275 174.900 -0.125 0.000 1.008 268 G CA 0.471 45.429 45.100 -0.237 0.000 0.724 268 G HN 0.609 nan 8.290 nan 0.000 0.514 269 L N -0.907 120.253 121.223 -0.103 0.000 2.858 269 L HA 0.404 4.743 4.340 -0.001 0.000 0.251 269 L C 1.118 177.962 176.870 -0.043 0.000 1.149 269 L CA -0.633 54.169 54.840 -0.063 0.000 0.955 269 L CB 0.394 42.423 42.059 -0.050 0.000 1.289 269 L HN 0.269 nan 8.230 nan 0.000 0.542 270 L N 0.800 121.992 121.223 -0.051 0.000 2.499 270 L HA -0.002 4.337 4.340 -0.001 0.000 0.273 270 L C 1.114 177.975 176.870 -0.016 0.000 1.195 270 L CA 1.051 55.867 54.840 -0.040 0.000 0.882 270 L CB 0.944 42.944 42.059 -0.098 0.000 1.133 270 L HN 0.197 nan 8.230 nan 0.000 0.483 271 S N 1.765 117.468 115.700 0.006 0.000 2.679 271 S HA 0.510 4.979 4.470 -0.001 0.000 0.258 271 S C 0.399 174.891 174.600 -0.181 0.000 1.068 271 S CA 0.143 58.308 58.200 -0.058 0.000 1.115 271 S CB 0.300 63.446 63.200 -0.090 0.000 1.078 271 S HN 0.886 nan 8.310 nan 0.000 0.603 272 G N 1.220 109.970 108.800 -0.083 0.000 2.719 272 G HA2 0.661 4.621 3.960 -0.001 0.000 0.298 272 G HA3 0.661 4.621 3.960 -0.001 0.000 0.298 272 G C -2.077 172.658 174.900 -0.274 0.000 1.411 272 G CA -0.640 44.372 45.100 -0.145 0.000 0.991 272 G HN 0.465 nan 8.290 nan 0.000 0.509 273 L N 0.933 122.024 121.223 -0.220 0.000 2.482 273 L HA 0.758 5.097 4.340 -0.001 0.000 0.263 273 L C -1.787 175.022 176.870 -0.101 0.000 0.957 273 L CA -0.756 53.963 54.840 -0.201 0.000 0.836 273 L CB 2.516 44.522 42.059 -0.089 0.000 1.324 273 L HN 0.441 nan 8.230 nan 0.000 0.406 274 D N 5.174 125.526 120.400 -0.081 0.000 2.649 274 D HA 0.481 5.120 4.640 -0.001 0.000 0.249 274 D C -0.918 175.383 176.300 0.003 0.000 1.112 274 D CA 0.070 54.076 54.000 0.010 0.000 0.850 274 D CB 2.685 43.532 40.800 0.077 0.000 1.399 274 D HN 0.305 nan 8.370 nan 0.000 0.503 275 I N 3.082 123.656 120.570 0.005 0.000 2.428 275 I HA 0.190 4.359 4.170 -0.001 0.000 0.279 275 I C -0.311 175.802 176.117 -0.006 0.000 1.040 275 I CA -0.327 60.973 61.300 -0.001 0.000 1.171 275 I CB 0.568 38.555 38.000 -0.022 0.000 1.312 275 I HN 0.135 nan 8.210 nan 0.000 0.470 276 M N 3.822 123.381 119.600 -0.067 0.000 2.762 276 M HA 0.488 4.967 4.480 -0.001 0.000 0.306 276 M C 0.879 177.150 176.300 -0.049 0.000 1.223 276 M CA -0.533 54.698 55.300 -0.115 0.000 0.896 276 M CB 0.886 33.239 32.600 -0.412 0.000 1.684 276 M HN 0.361 nan 8.290 nan 0.000 0.491 277 E N -1.207 118.994 120.200 0.003 0.000 3.370 277 E HA -0.133 4.216 4.350 -0.001 0.000 0.291 277 E C -0.681 175.962 176.600 0.072 0.000 0.916 277 E CA 0.370 56.808 56.400 0.063 0.000 0.981 277 E CB -2.192 27.557 29.700 0.081 0.000 1.498 277 E HN 0.524 nan 8.360 nan 0.000 0.452 278 V N 2.035 121.987 119.914 0.063 0.000 2.521 278 V HA 0.129 4.248 4.120 -0.001 0.000 0.286 278 V C 0.827 176.957 176.094 0.059 0.000 1.034 278 V CA 0.122 62.461 62.300 0.065 0.000 1.045 278 V CB 1.099 32.956 31.823 0.058 0.000 0.974 278 V HN 0.151 nan 8.190 nan 0.000 0.480 279 N N 6.830 125.564 118.700 0.057 0.000 2.664 279 N HA 0.350 5.089 4.740 -0.001 0.000 0.257 279 N C -2.102 173.433 175.510 0.041 0.000 1.108 279 N CA -1.865 51.212 53.050 0.046 0.000 0.822 279 N CB 2.411 40.925 38.487 0.045 0.000 1.199 279 N HN 0.155 nan 8.380 nan 0.000 0.529 280 P HA -0.099 nan 4.420 nan 0.000 0.216 280 P C 0.931 178.247 177.300 0.026 0.000 1.154 280 P CA 1.308 64.427 63.100 0.032 0.000 0.865 280 P CB 0.376 32.093 31.700 0.028 0.000 0.789 281 S N -1.237 114.477 115.700 0.023 0.000 2.547 281 S HA -0.006 4.463 4.470 -0.001 0.000 0.235 281 S C 1.442 176.054 174.600 0.020 0.000 0.980 281 S CA 0.718 58.929 58.200 0.019 0.000 0.941 281 S CB -0.782 62.427 63.200 0.014 0.000 0.763 281 S HN 0.176 nan 8.310 nan 0.000 0.532 282 L N 0.730 121.969 121.223 0.026 0.000 2.607 282 L HA 0.240 4.579 4.340 -0.001 0.000 0.228 282 L C 1.272 178.159 176.870 0.029 0.000 1.123 282 L CA -0.356 54.501 54.840 0.029 0.000 0.890 282 L CB -0.287 41.795 42.059 0.038 0.000 1.103 282 L HN 0.208 nan 8.230 nan 0.000 0.468 283 G N 0.017 108.833 108.800 0.027 0.000 2.364 283 G HA2 0.131 4.090 3.960 -0.001 0.000 0.267 283 G HA3 0.131 4.090 3.960 -0.001 0.000 0.267 283 G C 0.575 175.485 174.900 0.017 0.000 1.233 283 G CA -0.349 44.766 45.100 0.024 0.000 0.885 283 G HN 0.140 nan 8.290 nan 0.000 0.490 284 K N 0.215 120.624 120.400 0.014 0.000 2.362 284 K HA -0.004 4.315 4.320 -0.001 0.000 0.200 284 K C 1.427 178.031 176.600 0.007 0.000 1.046 284 K CA 1.341 57.634 56.287 0.009 0.000 0.952 284 K CB 0.058 32.562 32.500 0.007 0.000 0.753 284 K HN 0.694 nan 8.250 nan 0.000 0.466 285 T N -4.677 109.881 114.554 0.007 0.000 2.812 285 T HA 0.269 4.618 4.350 -0.001 0.000 0.294 285 T C -2.558 172.146 174.700 0.007 0.000 1.159 285 T CA -1.836 60.267 62.100 0.005 0.000 1.008 285 T CB 1.858 70.726 68.868 0.001 0.000 1.289 285 T HN -0.350 nan 8.240 nan 0.000 0.514 286 P HA -0.009 nan 4.420 nan 0.000 0.220 286 P C 1.437 178.742 177.300 0.008 0.000 1.148 286 P CA 0.532 63.636 63.100 0.008 0.000 0.803 286 P CB 0.184 31.887 31.700 0.006 0.000 0.782 287 E N 0.629 120.831 120.200 0.004 0.000 2.072 287 E HA -0.207 4.142 4.350 -0.001 0.000 0.191 287 E C 1.727 178.331 176.600 0.006 0.000 0.985 287 E CA 1.238 57.640 56.400 0.002 0.000 0.801 287 E CB -0.257 29.440 29.700 -0.005 0.000 0.750 287 E HN 0.302 nan 8.360 nan 0.000 0.452 288 E N -0.082 120.122 120.200 0.007 0.000 2.160 288 E HA -0.137 4.212 4.350 -0.001 0.000 0.195 288 E C 2.135 178.751 176.600 0.026 0.000 0.991 288 E CA 1.107 57.515 56.400 0.014 0.000 0.810 288 E CB 0.204 29.912 29.700 0.012 0.000 0.742 288 E HN 0.130 nan 8.360 nan 0.000 0.466 289 V N 0.910 120.838 119.914 0.024 0.000 2.407 289 V HA -0.213 3.906 4.120 -0.001 0.000 0.245 289 V C 2.691 178.805 176.094 0.033 0.000 1.041 289 V CA 2.070 64.388 62.300 0.030 0.000 1.040 289 V CB -0.730 31.108 31.823 0.025 0.000 0.671 289 V HN 0.476 nan 8.190 nan 0.000 0.455 290 T N -1.186 113.384 114.554 0.026 0.000 2.867 290 T HA -0.230 4.120 4.350 -0.001 0.000 0.268 290 T C 1.983 176.705 174.700 0.036 0.000 1.057 290 T CA 1.376 63.493 62.100 0.027 0.000 1.136 290 T CB -0.341 68.537 68.868 0.018 0.000 0.874 290 T HN 0.370 nan 8.240 nan 0.000 0.466 291 R N 0.892 121.414 120.500 0.036 0.000 2.073 291 R HA -0.101 4.238 4.340 -0.001 0.000 0.234 291 R C 2.393 178.746 176.300 0.088 0.000 1.134 291 R CA 1.959 58.089 56.100 0.049 0.000 0.952 291 R CB -0.829 29.492 30.300 0.035 0.000 0.850 291 R HN 0.456 nan 8.270 nan 0.000 0.433 292 T N 0.423 115.027 114.554 0.083 0.000 2.737 292 T HA -0.080 4.269 4.350 -0.001 0.000 0.265 292 T C 1.865 176.619 174.700 0.089 0.000 1.038 292 T CA 1.376 63.536 62.100 0.101 0.000 1.144 292 T CB -0.144 68.775 68.868 0.084 0.000 0.866 292 T HN 0.030 nan 8.240 nan 0.000 0.434 293 V N 2.477 122.431 119.914 0.066 0.000 2.307 293 V HA -0.158 3.961 4.120 -0.001 0.000 0.245 293 V C 2.420 178.547 176.094 0.055 0.000 1.045 293 V CA 1.512 63.843 62.300 0.052 0.000 1.024 293 V CB -0.632 31.214 31.823 0.039 0.000 0.651 293 V HN 0.415 nan 8.190 nan 0.000 0.449 294 N N 0.001 118.739 118.700 0.063 0.000 2.166 294 N HA -0.132 4.607 4.740 -0.001 0.000 0.186 294 N C 1.905 177.486 175.510 0.118 0.000 1.019 294 N CA 1.854 54.947 53.050 0.072 0.000 0.856 294 N CB -0.643 37.881 38.487 0.062 0.000 0.993 294 N HN 0.439 nan 8.380 nan 0.000 0.426 295 T N 0.817 115.470 114.554 0.165 0.000 2.708 295 T HA -0.055 4.294 4.350 -0.001 0.000 0.266 295 T C 1.955 176.703 174.700 0.080 0.000 1.037 295 T CA 1.407 63.664 62.100 0.262 0.000 1.146 295 T CB -0.400 68.657 68.868 0.315 0.000 0.865 295 T HN 0.335 nan 8.240 nan 0.000 0.435 296 A N 0.927 123.772 122.820 0.041 0.000 1.908 296 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 296 A C 2.571 180.109 177.584 -0.077 0.000 1.181 296 A CA 1.509 53.519 52.037 -0.046 0.000 0.627 296 A CB -1.039 17.960 19.000 -0.002 0.000 0.818 296 A HN 0.368 nan 8.150 nan 0.000 0.445 297 V N -0.310 119.592 119.914 -0.020 0.000 2.358 297 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 297 V C 3.038 179.108 176.094 -0.040 0.000 1.047 297 V CA 1.814 64.102 62.300 -0.020 0.000 1.035 297 V CB -1.198 30.629 31.823 0.007 0.000 0.658 297 V HN 0.625 nan 8.190 nan 0.000 0.452 298 A N -0.021 122.785 122.820 -0.024 0.000 1.902 298 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 298 A C 2.192 179.671 177.584 -0.175 0.000 1.181 298 A CA 1.941 53.946 52.037 -0.054 0.000 0.623 298 A CB -0.550 18.471 19.000 0.034 0.000 0.818 298 A HN 0.496 nan 8.150 nan 0.000 0.443 299 I N -0.573 119.844 120.570 -0.255 0.000 2.226 299 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 299 I C 2.581 178.498 176.117 -0.334 0.000 1.100 299 I CA 1.768 62.832 61.300 -0.394 0.000 1.374 299 I CB -0.499 37.117 38.000 -0.641 0.000 1.057 299 I HN 0.269 nan 8.210 nan 0.000 0.413 300 T N 1.210 115.627 114.554 -0.227 0.000 2.737 300 T HA -0.094 4.255 4.350 -0.001 0.000 0.265 300 T C 1.948 176.650 174.700 0.003 0.000 1.038 300 T CA 1.133 63.172 62.100 -0.102 0.000 1.144 300 T CB -0.267 68.601 68.868 -0.000 0.000 0.866 300 T HN 0.232 nan 8.240 nan 0.000 0.434 301 L N 0.823 122.037 121.223 -0.016 0.000 2.079 301 L HA -0.110 4.230 4.340 -0.001 0.000 0.210 301 L C 3.024 179.833 176.870 -0.101 0.000 1.081 301 L CA 1.225 56.066 54.840 0.001 0.000 0.752 301 L CB -0.694 41.345 42.059 -0.033 0.000 0.896 301 L HN 0.250 nan 8.230 nan 0.000 0.433 302 A N -0.975 121.738 122.820 -0.178 0.000 1.969 302 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 302 A C 2.330 179.724 177.584 -0.316 0.000 1.169 302 A CA 1.603 53.496 52.037 -0.240 0.000 0.635 302 A CB -1.046 17.820 19.000 -0.223 0.000 0.810 302 A HN 0.548 nan 8.150 nan 0.000 0.445 303 C N -1.908 117.171 119.300 -0.369 0.000 2.437 303 C HA 0.018 4.477 4.460 -0.001 0.000 0.283 303 C C 1.227 175.756 174.990 -0.768 0.000 1.424 303 C CA 0.402 59.086 59.018 -0.557 0.000 1.782 303 C CB -1.612 25.668 27.740 -0.766 0.000 1.833 303 C HN 0.577 nan 8.230 nan 0.000 0.532 304 F N -0.131 119.659 119.950 -0.266 0.000 2.791 304 F HA 0.436 4.961 4.527 -0.002 0.000 0.308 304 F C 1.522 176.906 175.800 -0.694 0.000 1.138 304 F CA 0.574 58.387 58.000 -0.312 0.000 1.294 304 F CB -0.134 38.770 39.000 -0.160 0.000 0.975 304 F HN 0.230 nan 8.300 nan 0.000 0.512 305 G N -0.337 107.731 108.800 -1.221 0.000 2.428 305 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.199 305 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.199 305 G C -0.159 174.425 174.900 -0.526 0.000 1.005 305 G CA -0.655 43.707 45.100 -1.229 0.000 0.671 305 G HN 0.074 nan 8.290 nan 0.000 0.485 306 L N 2.352 123.379 121.223 -0.327 0.000 2.562 306 L HA 0.607 4.947 4.340 -0.001 0.000 0.271 306 L C 0.664 177.436 176.870 -0.164 0.000 1.167 306 L CA 1.080 55.810 54.840 -0.184 0.000 0.917 306 L CB 0.094 42.078 42.059 -0.125 0.000 1.187 306 L HN 0.699 nan 8.230 nan 0.000 0.482 307 A N 5.783 128.534 122.820 -0.115 0.000 2.330 307 A HA 0.510 4.830 4.320 -0.001 0.000 0.327 307 A C 1.066 178.620 177.584 -0.049 0.000 1.155 307 A CA -0.651 51.340 52.037 -0.076 0.000 0.803 307 A CB 0.884 19.853 19.000 -0.052 0.000 1.208 307 A HN 0.830 nan 8.150 nan 0.000 0.477 308 R N 0.736 121.218 120.500 -0.031 0.000 2.152 308 R HA -0.144 4.196 4.340 -0.001 0.000 0.232 308 R C 1.566 177.863 176.300 -0.004 0.000 1.117 308 R CA 1.791 57.885 56.100 -0.009 0.000 0.981 308 R CB 0.014 30.320 30.300 0.009 0.000 0.870 308 R HN 0.964 nan 8.270 nan 0.000 0.451 309 E N 0.013 120.209 120.200 -0.007 0.000 2.418 309 E HA 0.037 4.386 4.350 -0.001 0.000 0.197 309 E C 0.587 177.176 176.600 -0.017 0.000 1.026 309 E CA 0.532 56.928 56.400 -0.005 0.000 0.862 309 E CB 0.219 29.917 29.700 -0.002 0.000 0.799 309 E HN 0.238 nan 8.360 nan 0.000 0.518 310 G N -0.092 108.690 108.800 -0.031 0.000 2.440 310 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.684 310 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.684 310 G C -1.536 173.319 174.900 -0.075 0.000 1.309 310 G CA -0.511 44.563 45.100 -0.042 0.000 0.931 310 G HN 0.215 nan 8.290 nan 0.000 0.612 311 N N -0.526 118.125 118.700 -0.081 0.000 2.494 311 N HA 0.828 5.567 4.740 -0.001 0.000 0.270 311 N C -0.715 174.750 175.510 -0.074 0.000 1.285 311 N CA -0.547 52.428 53.050 -0.125 0.000 0.812 311 N CB 1.998 40.438 38.487 -0.080 0.000 1.557 311 N HN 1.161 nan 8.380 nan 0.000 0.487 312 H N -2.061 116.990 119.070 -0.032 0.000 3.042 312 H HA 0.573 5.128 4.556 -0.001 0.000 0.346 312 H C -1.411 174.007 175.328 0.150 0.000 1.294 312 H CA -0.982 55.062 56.048 -0.006 0.000 1.141 312 H CB 0.741 30.344 29.762 -0.265 0.000 1.872 312 H HN 0.055 nan 8.280 nan 0.000 0.541 313 K N 1.312 122.042 120.400 0.550 0.000 2.107 313 K HA 0.222 4.541 4.320 -0.001 0.000 0.251 313 K C -2.059 174.764 176.600 0.372 0.000 1.012 313 K CA -2.366 54.130 56.287 0.348 0.000 0.920 313 K CB 0.352 32.978 32.500 0.210 0.000 1.033 313 K HN 0.622 nan 8.250 nan 0.000 0.478 314 P HA 0.036 nan 4.420 nan 0.000 0.261 314 P C -0.109 177.239 177.300 0.079 0.000 1.650 314 P CA 0.327 63.521 63.100 0.155 0.000 0.846 314 P CB -0.446 31.315 31.700 0.101 0.000 1.758 315 I N -3.481 117.119 120.570 0.050 0.000 3.654 315 I HA 0.665 4.835 4.170 -0.001 0.000 0.278 315 I C -0.696 175.369 176.117 -0.086 0.000 1.193 315 I CA -1.283 59.971 61.300 -0.077 0.000 1.087 315 I CB 1.238 39.105 38.000 -0.221 0.000 1.372 315 I HN -0.333 nan 8.210 nan 0.000 0.507 316 D N -0.434 119.873 120.400 -0.156 0.000 2.425 316 D HA 0.313 4.953 4.640 -0.001 0.000 0.240 316 D C -0.269 175.934 176.300 -0.162 0.000 1.080 316 D CA -0.335 53.615 54.000 -0.084 0.000 0.836 316 D CB 0.941 41.710 40.800 -0.052 0.000 1.125 316 D HN 0.514 nan 8.370 nan 0.000 0.525 317 Y N 2.210 122.461 120.300 -0.082 0.000 2.519 317 Y HA 0.133 4.682 4.550 -0.001 0.000 0.287 317 Y C 1.875 177.750 175.900 -0.041 0.000 1.128 317 Y CA 0.366 58.430 58.100 -0.060 0.000 1.282 317 Y CB 0.336 38.750 38.460 -0.077 0.000 1.027 317 Y HN 0.381 nan 8.280 nan 0.000 0.551 318 L N -0.004 121.267 121.223 0.080 0.000 2.612 318 L HA 0.007 4.346 4.340 -0.001 0.000 0.230 318 L C 0.144 177.019 176.870 0.009 0.000 1.140 318 L CA 0.070 54.935 54.840 0.041 0.000 0.896 318 L CB -0.632 41.444 42.059 0.029 0.000 1.065 318 L HN 0.356 nan 8.230 nan 0.000 0.447 319 N N 0.000 118.691 118.700 -0.015 0.000 1.763 319 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 319 N CA 0.000 53.029 53.050 -0.035 0.000 0.885 319 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 319 N HN 0.000 nan 8.380 nan 0.000 0.667