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 3mjl_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 YIGLRDVDPG EHYILKTLGI KYFSMTEVDR DATA SEQUENCE LGIGKVMEET LSYLLGRKKR PIHLSFDVDG LDPSFTPATG TPVVGGLTYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPSLGKT PEEVTRTVNT AVAITLACFG DATA SEQUENCE LAREGNHKPI DYL 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 0.000 176.361 176.300 0.102 0.000 0.893 6 R CA 0.000 56.180 56.100 0.133 0.000 0.921 6 R CB 0.000 30.437 30.300 0.229 0.000 0.687 7 T N 4.353 118.953 114.554 0.077 0.000 2.902 7 T HA 0.669 5.017 4.350 -0.003 0.000 0.283 7 T C 0.171 174.882 174.700 0.017 0.000 1.009 7 T CA -0.484 61.635 62.100 0.031 0.000 1.051 7 T CB 1.137 70.029 68.868 0.039 0.000 0.999 7 T HN 0.341 nan 8.240 nan 0.000 0.474 8 I N 0.794 121.334 120.570 -0.051 0.000 2.608 8 I HA 0.639 4.807 4.170 -0.003 0.000 0.295 8 I C 0.325 176.432 176.117 -0.016 0.000 1.049 8 I CA -1.153 60.082 61.300 -0.110 0.000 1.063 8 I CB 2.358 40.122 38.000 -0.394 0.000 1.248 8 I HN 0.769 nan 8.210 nan 0.000 0.424 9 G N 5.721 114.524 108.800 0.004 0.000 2.744 9 G HA2 0.639 4.597 3.960 -0.003 0.000 0.309 9 G HA3 0.639 4.597 3.960 -0.003 0.000 0.309 9 G C -0.783 174.129 174.900 0.020 0.000 1.328 9 G CA -0.318 44.836 45.100 0.091 0.000 1.034 9 G HN 0.288 nan 8.290 nan 0.000 0.518 10 I N 2.152 122.777 120.570 0.093 0.000 2.529 10 I HA 0.326 4.494 4.170 -0.003 0.000 0.284 10 I C 0.327 176.486 176.117 0.071 0.000 1.082 10 I CA -0.200 61.124 61.300 0.041 0.000 1.406 10 I CB 1.089 39.098 38.000 0.015 0.000 1.405 10 I HN 0.305 nan 8.210 nan 0.000 0.548 11 I N 4.646 125.231 120.570 0.024 0.000 2.569 11 I HA 0.447 4.615 4.170 -0.003 0.000 0.290 11 I C 0.279 176.416 176.117 0.033 0.000 1.088 11 I CA -0.716 60.600 61.300 0.027 0.000 1.047 11 I CB 1.976 39.971 38.000 -0.008 0.000 1.237 11 I HN 0.631 nan 8.210 nan 0.000 0.421 12 G N 4.002 112.816 108.800 0.023 0.000 2.339 12 G HA2 0.583 4.541 3.960 -0.003 0.000 0.287 12 G HA3 0.583 4.541 3.960 -0.003 0.000 0.287 12 G C -0.199 174.720 174.900 0.031 0.000 1.163 12 G CA -0.329 44.783 45.100 0.020 0.000 0.872 12 G HN 0.779 nan 8.290 nan 0.000 0.464 13 A N 4.989 127.883 122.820 0.124 0.000 3.105 13 A HA 0.616 4.934 4.320 -0.003 0.000 0.336 13 A C -2.173 175.659 177.584 0.414 0.000 1.042 13 A CA -1.289 50.931 52.037 0.306 0.000 0.851 13 A CB 1.065 20.263 19.000 0.329 0.000 1.068 13 A HN 0.443 nan 8.150 nan 0.000 0.477 14 P HA 0.170 nan 4.420 nan 0.000 0.231 14 P C -0.816 176.773 177.300 0.482 0.000 1.756 14 P CA 0.318 63.582 63.100 0.273 0.000 0.990 14 P CB -0.677 31.087 31.700 0.105 0.000 1.973 15 F N 1.508 121.661 119.950 0.338 0.000 2.522 15 F HA 0.452 4.977 4.527 -0.003 0.000 0.324 15 F C 1.088 176.945 175.800 0.094 0.000 1.077 15 F CA -0.380 57.745 58.000 0.208 0.000 0.944 15 F CB 2.248 41.229 39.000 -0.032 0.000 1.175 15 F HN 0.002 nan 8.300 nan 0.000 0.468 16 S N 2.135 117.354 115.700 -0.801 0.000 2.648 16 S HA 0.137 4.605 4.470 -0.003 0.000 0.270 16 S C 1.102 175.377 174.600 -0.543 0.000 1.082 16 S CA -0.324 57.602 58.200 -0.456 0.000 1.116 16 S CB -0.025 63.022 63.200 -0.255 0.000 1.040 16 S HN 0.509 nan 8.310 nan 0.000 0.572 17 K N 2.154 121.978 120.400 -0.960 0.000 2.442 17 K HA 0.129 4.447 4.320 -0.003 0.000 0.199 17 K C 1.806 178.310 176.600 -0.160 0.000 1.044 17 K CA 1.061 57.045 56.287 -0.504 0.000 0.941 17 K CB -1.281 30.946 32.500 -0.455 0.000 0.759 17 K HN 0.586 nan 8.250 nan 0.000 0.472 18 G N 0.917 109.692 108.800 -0.042 0.000 2.559 18 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.216 18 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.216 18 G C 0.473 175.337 174.900 -0.061 0.000 1.126 18 G CA 0.592 45.767 45.100 0.124 0.000 0.778 18 G HN 0.461 nan 8.290 nan 0.000 0.543 19 Q N -2.211 117.464 119.800 -0.209 0.000 2.693 19 Q HA 0.535 4.873 4.340 -0.003 0.000 0.306 19 Q C -2.661 173.219 176.000 -0.200 0.000 0.969 19 Q CA -1.537 54.061 55.803 -0.341 0.000 0.757 19 Q CB 0.973 29.214 28.738 -0.829 0.000 1.494 19 Q HN -0.110 nan 8.270 nan 0.000 0.459 20 P HA 0.076 nan 4.420 nan 0.000 0.224 20 P C -0.633 176.619 177.300 -0.081 0.000 1.157 20 P CA 0.549 63.595 63.100 -0.090 0.000 0.799 20 P CB 0.354 32.021 31.700 -0.055 0.000 0.809 21 R N -0.192 120.258 120.500 -0.083 0.000 2.265 21 R HA 0.421 4.759 4.340 -0.003 0.000 0.314 21 R C 1.703 177.969 176.300 -0.057 0.000 1.053 21 R CA -0.003 56.066 56.100 -0.051 0.000 0.931 21 R CB 0.390 30.674 30.300 -0.026 0.000 1.024 21 R HN 0.020 nan 8.270 nan 0.000 0.457 22 G N 1.967 110.740 108.800 -0.045 0.000 2.422 22 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.218 22 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.218 22 G C 1.310 176.193 174.900 -0.027 0.000 1.140 22 G CA 0.587 45.659 45.100 -0.047 0.000 0.775 22 G HN 0.739 nan 8.290 nan 0.000 0.545 23 G N 0.212 109.007 108.800 -0.010 0.000 2.535 23 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.218 23 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.218 23 G C 1.616 176.525 174.900 0.015 0.000 1.122 23 G CA 0.746 45.849 45.100 0.005 0.000 0.769 23 G HN 0.322 nan 8.290 nan 0.000 0.549 24 V N 1.169 121.091 119.914 0.014 0.000 2.546 24 V HA -0.210 3.908 4.120 -0.003 0.000 0.254 24 V C 2.575 178.698 176.094 0.048 0.000 1.076 24 V CA 2.490 64.811 62.300 0.035 0.000 1.087 24 V CB -0.321 31.522 31.823 0.034 0.000 0.674 24 V HN 0.708 nan 8.190 nan 0.000 0.470 25 E N -0.704 119.515 120.200 0.033 0.000 2.401 25 E HA -0.182 4.166 4.350 -0.003 0.000 0.199 25 E C 1.544 178.179 176.600 0.057 0.000 1.023 25 E CA 0.796 57.233 56.400 0.062 0.000 0.859 25 E CB -0.122 29.605 29.700 0.043 0.000 0.780 25 E HN 0.615 nan 8.360 nan 0.000 0.523 26 E N 0.557 120.782 120.200 0.041 0.000 2.479 26 E HA 0.026 4.374 4.350 -0.003 0.000 0.193 26 E C 1.845 178.467 176.600 0.037 0.000 1.049 26 E CA 0.232 56.652 56.400 0.034 0.000 0.870 26 E CB 0.433 30.148 29.700 0.025 0.000 0.944 26 E HN 0.379 nan 8.360 nan 0.000 0.492 27 G N 2.876 111.705 108.800 0.048 0.000 2.514 27 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.217 27 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.217 27 G C -0.791 174.133 174.900 0.040 0.000 1.198 27 G CA 0.508 45.637 45.100 0.048 0.000 0.780 27 G HN 0.274 nan 8.290 nan 0.000 0.565 28 P HA -0.074 nan 4.420 nan 0.000 0.216 28 P C 2.050 179.361 177.300 0.018 0.000 1.153 28 P CA 1.843 64.962 63.100 0.033 0.000 0.858 28 P CB -0.276 31.444 31.700 0.034 0.000 0.789 29 T N -0.655 113.910 114.554 0.018 0.000 2.701 29 T HA -0.078 4.270 4.350 -0.003 0.000 0.263 29 T C 1.809 176.515 174.700 0.010 0.000 1.040 29 T CA 1.566 63.672 62.100 0.010 0.000 1.147 29 T CB -0.926 67.949 68.868 0.011 0.000 0.865 29 T HN -0.123 nan 8.240 nan 0.000 0.426 30 V N 1.513 121.436 119.914 0.015 0.000 2.427 30 V HA -0.064 4.054 4.120 -0.003 0.000 0.248 30 V C 2.478 178.579 176.094 0.012 0.000 1.051 30 V CA 1.228 63.536 62.300 0.014 0.000 1.048 30 V CB -0.874 30.961 31.823 0.019 0.000 0.666 30 V HN 0.386 nan 8.190 nan 0.000 0.456 31 L N -0.468 120.762 121.223 0.013 0.000 2.042 31 L HA -0.186 4.152 4.340 -0.003 0.000 0.210 31 L C 2.912 179.782 176.870 -0.001 0.000 1.076 31 L CA 1.782 56.626 54.840 0.007 0.000 0.749 31 L CB -0.529 41.533 42.059 0.006 0.000 0.893 31 L HN 0.224 nan 8.230 nan 0.000 0.432 32 R N 0.300 120.799 120.500 -0.001 0.000 2.066 32 R HA -0.155 4.183 4.340 -0.003 0.000 0.232 32 R C 2.197 178.493 176.300 -0.007 0.000 1.131 32 R CA 1.415 57.511 56.100 -0.007 0.000 0.955 32 R CB -0.222 30.073 30.300 -0.008 0.000 0.851 32 R HN 0.324 nan 8.270 nan 0.000 0.432 33 K N 0.250 120.649 120.400 -0.002 0.000 2.442 33 K HA -0.018 4.300 4.320 -0.003 0.000 0.198 33 K C 1.550 178.149 176.600 -0.001 0.000 1.042 33 K CA 1.067 57.352 56.287 -0.002 0.000 0.958 33 K CB 0.132 32.632 32.500 0.001 0.000 0.766 33 K HN 0.128 nan 8.250 nan 0.000 0.474 34 A N 0.690 123.510 122.820 0.001 0.000 2.251 34 A HA 0.305 4.623 4.320 -0.003 0.000 0.209 34 A C 1.246 178.829 177.584 -0.002 0.000 1.187 34 A CA 0.429 52.468 52.037 0.003 0.000 0.823 34 A CB -0.238 18.767 19.000 0.008 0.000 0.846 34 A HN 0.337 nan 8.150 nan 0.000 0.486 35 G N -0.946 107.850 108.800 -0.007 0.000 2.164 35 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.212 35 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.212 35 G C 0.607 175.496 174.900 -0.019 0.000 1.031 35 G CA 0.409 45.502 45.100 -0.013 0.000 0.730 35 G HN 0.861 nan 8.290 nan 0.000 0.501 36 L N 0.379 121.589 121.223 -0.021 0.000 1.970 36 L HA 0.031 4.369 4.340 -0.003 0.000 0.212 36 L C 2.814 179.656 176.870 -0.047 0.000 1.071 36 L CA 2.882 57.703 54.840 -0.030 0.000 0.751 36 L CB -0.600 41.441 42.059 -0.029 0.000 0.889 36 L HN 0.461 nan 8.230 nan 0.000 0.432 37 L N -1.147 120.047 121.223 -0.048 0.000 2.042 37 L HA -0.181 4.157 4.340 -0.003 0.000 0.210 37 L C 2.407 179.242 176.870 -0.058 0.000 1.076 37 L CA 1.501 56.303 54.840 -0.062 0.000 0.749 37 L CB -1.086 40.942 42.059 -0.052 0.000 0.893 37 L HN 0.226 nan 8.230 nan 0.000 0.432 38 E N 0.616 120.791 120.200 -0.042 0.000 2.150 38 E HA -0.137 4.211 4.350 -0.003 0.000 0.193 38 E C 2.174 178.752 176.600 -0.037 0.000 0.985 38 E CA 0.884 57.263 56.400 -0.036 0.000 0.814 38 E CB -0.074 29.611 29.700 -0.026 0.000 0.752 38 E HN 0.380 nan 8.360 nan 0.000 0.466 39 K N 0.130 120.508 120.400 -0.036 0.000 2.097 39 K HA -0.046 4.272 4.320 -0.003 0.000 0.205 39 K C 1.991 178.565 176.600 -0.043 0.000 1.050 39 K CA 0.717 56.985 56.287 -0.032 0.000 0.938 39 K CB -0.091 32.394 32.500 -0.025 0.000 0.718 39 K HN 0.098 nan 8.250 nan 0.000 0.442 40 L N 1.113 122.297 121.223 -0.064 0.000 2.042 40 L HA -0.246 4.092 4.340 -0.003 0.000 0.210 40 L C 2.283 179.106 176.870 -0.077 0.000 1.076 40 L CA 1.509 56.292 54.840 -0.094 0.000 0.749 40 L CB -0.298 41.664 42.059 -0.162 0.000 0.893 40 L HN 0.145 nan 8.230 nan 0.000 0.432 41 K N 0.008 120.369 120.400 -0.064 0.000 2.097 41 K HA -0.171 4.147 4.320 -0.003 0.000 0.205 41 K C 1.894 178.476 176.600 -0.030 0.000 1.050 41 K CA 1.457 57.716 56.287 -0.047 0.000 0.938 41 K CB -0.046 32.428 32.500 -0.042 0.000 0.718 41 K HN 0.408 nan 8.250 nan 0.000 0.442 42 E N 0.708 120.893 120.200 -0.025 0.000 2.347 42 E HA -0.136 4.212 4.350 -0.003 0.000 0.196 42 E C 1.505 178.098 176.600 -0.012 0.000 1.008 42 E CA 0.374 56.767 56.400 -0.012 0.000 0.852 42 E CB 0.101 29.796 29.700 -0.008 0.000 0.783 42 E HN 0.238 nan 8.360 nan 0.000 0.505 43 Q N 0.972 120.758 119.800 -0.025 0.000 0.873 43 Q HA -0.189 4.149 4.340 -0.003 0.000 0.901 43 Q C 1.381 177.371 176.000 -0.016 0.000 0.861 43 Q CA 1.988 57.774 55.803 -0.029 0.000 0.867 43 Q CB 0.230 28.943 28.738 -0.041 0.000 1.601 43 Q HN 0.271 nan 8.270 nan 0.000 0.144 44 E N -2.000 118.192 120.200 -0.014 0.000 2.539 44 E HA 0.233 4.581 4.350 -0.003 0.000 0.215 44 E C -0.430 176.171 176.600 0.002 0.000 0.965 44 E CA -0.153 56.250 56.400 0.005 0.000 1.019 44 E CB 0.317 30.032 29.700 0.025 0.000 1.059 44 E HN 0.190 nan 8.360 nan 0.000 0.496 45 C N 2.443 121.731 119.300 -0.020 0.000 2.593 45 C HA 0.267 4.725 4.460 -0.003 0.000 0.409 45 C C 0.184 175.146 174.990 -0.048 0.000 1.304 45 C CA -0.869 58.123 59.018 -0.042 0.000 2.007 45 C CB -0.154 27.516 27.740 -0.117 0.000 2.614 45 C HN 0.332 nan 8.230 nan 0.000 0.585 46 D N 2.500 122.878 120.400 -0.036 0.000 2.411 46 D HA 0.329 4.967 4.640 -0.003 0.000 0.225 46 D C -0.336 175.930 176.300 -0.057 0.000 1.156 46 D CA -0.008 53.971 54.000 -0.034 0.000 0.874 46 D CB 0.612 41.406 40.800 -0.010 0.000 1.034 46 D HN 0.317 nan 8.370 nan 0.000 0.502 47 V N 4.131 124.002 119.914 -0.072 0.000 2.481 47 V HA 0.425 4.543 4.120 -0.003 0.000 0.286 47 V C 0.288 176.350 176.094 -0.054 0.000 1.042 47 V CA -0.620 61.630 62.300 -0.083 0.000 0.928 47 V CB 1.480 33.244 31.823 -0.099 0.000 0.986 47 V HN 0.302 nan 8.190 nan 0.000 0.462 48 K N 2.560 122.946 120.400 -0.024 0.000 2.604 48 K HA 0.355 4.673 4.320 -0.003 0.000 0.247 48 K C -0.867 175.716 176.600 -0.029 0.000 0.956 48 K CA -0.615 55.634 56.287 -0.063 0.000 0.896 48 K CB 0.977 33.429 32.500 -0.080 0.000 1.131 48 K HN 0.696 nan 8.250 nan 0.000 0.440 49 D N 2.105 122.459 120.400 -0.077 0.000 2.339 49 D HA 0.004 4.642 4.640 -0.003 0.000 0.256 49 D C -0.154 176.106 176.300 -0.066 0.000 1.214 49 D CA 0.022 54.012 54.000 -0.017 0.000 0.877 49 D CB 0.513 41.292 40.800 -0.036 0.000 1.111 49 D HN 0.391 nan 8.370 nan 0.000 0.478 50 Y N 2.562 122.837 120.300 -0.042 0.000 2.495 50 Y HA 0.276 4.824 4.550 -0.003 0.000 0.293 50 Y C 1.682 177.555 175.900 -0.044 0.000 1.186 50 Y CA 0.388 58.465 58.100 -0.038 0.000 1.266 50 Y CB 0.010 38.451 38.460 -0.031 0.000 1.101 50 Y HN 0.657 nan 8.280 nan 0.000 0.517 51 G N 0.395 109.229 108.800 0.057 0.000 2.752 51 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.234 51 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.234 51 G C -0.968 173.932 174.900 -0.000 0.000 1.367 51 G CA -0.593 44.512 45.100 0.008 0.000 0.879 51 G HN 0.193 nan 8.290 nan 0.000 0.563 52 D N -0.101 120.273 120.400 -0.043 0.000 2.210 52 D HA 0.535 5.173 4.640 -0.003 0.000 0.249 52 D C 0.944 177.140 176.300 -0.174 0.000 1.062 52 D CA -0.324 53.623 54.000 -0.088 0.000 0.891 52 D CB 1.174 41.923 40.800 -0.085 0.000 1.186 52 D HN 0.491 nan 8.370 nan 0.000 0.432 53 L N 3.274 124.317 121.223 -0.300 0.000 2.397 53 L HA 0.255 4.593 4.340 -0.003 0.000 0.271 53 L C -1.922 174.502 176.870 -0.744 0.000 1.148 53 L CA -1.430 53.109 54.840 -0.503 0.000 0.825 53 L CB 0.724 42.439 42.059 -0.574 0.000 1.117 53 L HN 0.165 nan 8.230 nan 0.000 0.456 54 P HA 0.248 nan 4.420 nan 0.000 0.270 54 P C -1.071 176.118 177.300 -0.185 0.000 1.551 54 P CA -0.432 62.479 63.100 -0.314 0.000 1.049 54 P CB 0.229 31.846 31.700 -0.139 0.000 1.397 55 F N 2.117 122.086 119.950 0.032 0.000 2.421 55 F HA 0.516 5.042 4.527 -0.003 0.000 0.358 55 F C 1.203 177.038 175.800 0.058 0.000 1.115 55 F CA -1.497 56.531 58.000 0.046 0.000 1.160 55 F CB 0.349 39.436 39.000 0.145 0.000 1.123 55 F HN 0.270 nan 8.300 nan 0.000 0.508 56 A N 2.378 125.326 122.820 0.213 0.000 2.340 56 A HA 0.334 4.652 4.320 -0.003 0.000 0.268 56 A C -0.072 177.589 177.584 0.128 0.000 1.100 56 A CA -0.600 51.513 52.037 0.127 0.000 0.803 56 A CB 0.209 19.254 19.000 0.075 0.000 1.043 56 A HN 0.640 nan 8.150 nan 0.000 0.488 57 D N 0.995 121.453 120.400 0.096 0.000 2.424 57 D HA 0.188 4.826 4.640 -0.003 0.000 0.244 57 D C -0.364 175.976 176.300 0.067 0.000 1.134 57 D CA 0.248 54.299 54.000 0.085 0.000 0.881 57 D CB 0.356 41.192 40.800 0.061 0.000 1.191 57 D HN 0.337 nan 8.370 nan 0.000 0.445 58 I N 6.453 127.063 120.570 0.067 0.000 2.377 58 I HA 0.121 4.289 4.170 -0.003 0.000 0.282 58 I C -1.225 174.919 176.117 0.046 0.000 1.091 58 I CA -1.749 59.581 61.300 0.050 0.000 1.207 58 I CB 1.358 39.387 38.000 0.048 0.000 1.429 58 I HN 0.315 nan 8.210 nan 0.000 0.491 59 P HA -0.190 nan 4.420 nan 0.000 0.216 59 P C 0.189 177.510 177.300 0.034 0.000 1.154 59 P CA 1.492 64.612 63.100 0.033 0.000 0.865 59 P CB 0.065 31.782 31.700 0.028 0.000 0.789 60 N N 1.093 119.815 118.700 0.036 0.000 2.949 60 N HA 0.072 4.810 4.740 -0.003 0.000 0.243 60 N C -0.551 174.988 175.510 0.048 0.000 1.113 60 N CA -0.042 53.032 53.050 0.039 0.000 0.980 60 N CB 0.291 38.799 38.487 0.035 0.000 1.256 60 N HN 0.000 nan 8.380 nan 0.000 0.508 61 D N 0.729 121.162 120.400 0.054 0.000 2.634 61 D HA 0.050 4.688 4.640 -0.003 0.000 0.318 61 D C -0.063 176.285 176.300 0.079 0.000 1.226 61 D CA -0.165 53.876 54.000 0.069 0.000 0.899 61 D CB 0.369 41.213 40.800 0.074 0.000 1.025 61 D HN 0.111 nan 8.370 nan 0.000 0.501 62 S N 1.643 117.390 115.700 0.079 0.000 2.566 62 S HA 0.220 4.688 4.470 -0.003 0.000 0.280 62 S C -2.322 172.344 174.600 0.111 0.000 1.343 62 S CA -0.749 57.500 58.200 0.081 0.000 1.036 62 S CB 0.493 63.738 63.200 0.075 0.000 0.866 62 S HN 0.183 nan 8.310 nan 0.000 0.526 63 P HA 0.220 nan 4.420 nan 0.000 0.279 63 P C -0.974 176.420 177.300 0.157 0.000 1.239 63 P CA -0.404 62.771 63.100 0.124 0.000 0.789 63 P CB 0.181 31.924 31.700 0.071 0.000 0.933 64 F N 4.183 124.183 119.950 0.084 0.000 2.404 64 F HA 0.179 4.704 4.527 -0.004 0.000 0.359 64 F C 1.371 177.208 175.800 0.062 0.000 1.134 64 F CA 0.474 58.523 58.000 0.081 0.000 1.160 64 F CB -0.164 38.904 39.000 0.113 0.000 1.186 64 F HN 0.540 nan 8.300 nan 0.000 0.526 65 Q N 2.981 122.447 119.800 -0.558 0.000 1.881 65 Q HA -0.366 3.972 4.340 -0.003 0.000 0.372 65 Q C 1.128 177.035 176.000 -0.155 0.000 0.737 65 Q CA 2.408 57.956 55.803 -0.425 0.000 0.914 65 Q CB -1.150 27.228 28.738 -0.599 0.000 2.970 65 Q HN 0.887 nan 8.270 nan 0.000 0.753 66 I N -0.558 119.959 120.570 -0.090 0.000 3.861 66 I HA 0.305 4.473 4.170 -0.003 0.000 0.329 66 I C -0.056 176.095 176.117 0.056 0.000 1.321 66 I CA -0.232 61.062 61.300 -0.009 0.000 1.126 66 I CB 0.787 38.782 38.000 -0.008 0.000 1.018 66 I HN 0.058 nan 8.210 nan 0.000 0.407 67 V N 3.135 123.117 119.914 0.113 0.000 2.372 67 V HA 0.218 4.336 4.120 -0.003 0.000 0.261 67 V C 0.292 176.500 176.094 0.190 0.000 1.055 67 V CA -0.357 62.063 62.300 0.200 0.000 0.930 67 V CB 0.385 32.426 31.823 0.364 0.000 1.031 67 V HN 0.320 nan 8.190 nan 0.000 0.479 68 K N 4.034 124.522 120.400 0.146 0.000 2.258 68 K HA 0.249 4.567 4.320 -0.003 0.000 0.264 68 K C 0.805 177.498 176.600 0.155 0.000 1.007 68 K CA -0.260 56.101 56.287 0.124 0.000 0.941 68 K CB 0.139 32.687 32.500 0.080 0.000 0.966 68 K HN 0.658 nan 8.250 nan 0.000 0.480 69 N N 1.339 120.120 118.700 0.134 0.000 2.698 69 N HA -0.157 4.581 4.740 -0.003 0.000 0.258 69 N C -2.030 173.593 175.510 0.189 0.000 0.978 69 N CA 0.388 53.522 53.050 0.140 0.000 0.777 69 N CB -0.851 37.706 38.487 0.117 0.000 0.907 69 N HN 0.527 nan 8.380 nan 0.000 0.543 70 P HA -0.191 nan 4.420 nan 0.000 0.211 70 P C 1.278 178.641 177.300 0.105 0.000 1.179 70 P CA 1.388 64.668 63.100 0.300 0.000 0.910 70 P CB 0.047 31.934 31.700 0.311 0.000 0.785 71 R N -0.072 120.461 120.500 0.055 0.000 2.127 71 R HA -0.059 4.279 4.340 -0.003 0.000 0.238 71 R C 2.661 178.913 176.300 -0.079 0.000 1.134 71 R CA 1.622 57.695 56.100 -0.046 0.000 0.975 71 R CB -0.923 29.382 30.300 0.008 0.000 0.865 71 R HN 0.234 nan 8.270 nan 0.000 0.447 72 S N 0.023 115.737 115.700 0.023 0.000 2.357 72 S HA -0.060 4.408 4.470 -0.003 0.000 0.221 72 S C 2.068 176.651 174.600 -0.028 0.000 1.031 72 S CA 1.091 59.337 58.200 0.076 0.000 0.982 72 S CB -0.027 63.305 63.200 0.220 0.000 0.853 72 S HN 0.061 nan 8.310 nan 0.000 0.458 73 V N 1.665 121.623 119.914 0.074 0.000 2.453 73 V HA -0.072 4.046 4.120 -0.003 0.000 0.247 73 V C 2.583 178.471 176.094 -0.342 0.000 1.048 73 V CA 1.823 64.106 62.300 -0.028 0.000 1.049 73 V CB -1.365 30.636 31.823 0.296 0.000 0.672 73 V HN 0.581 nan 8.190 nan 0.000 0.457 74 G N -0.381 108.009 108.800 -0.684 0.000 2.422 74 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.218 74 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.218 74 G C 1.626 176.240 174.900 -0.477 0.000 1.140 74 G CA 1.034 45.386 45.100 -1.246 0.000 0.775 74 G HN 0.440 nan 8.290 nan 0.000 0.545 75 K N 0.827 120.965 120.400 -0.436 0.000 2.116 75 K HA 0.306 4.624 4.320 -0.003 0.000 0.203 75 K C 2.602 178.913 176.600 -0.482 0.000 1.052 75 K CA 1.122 57.169 56.287 -0.399 0.000 0.952 75 K CB -0.432 31.915 32.500 -0.254 0.000 0.729 75 K HN 0.133 nan 8.250 nan 0.000 0.446 76 A N -0.447 121.960 122.820 -0.689 0.000 2.015 76 A HA -0.050 4.268 4.320 -0.003 0.000 0.219 76 A C 2.171 179.367 177.584 -0.646 0.000 1.163 76 A CA 1.787 53.228 52.037 -0.993 0.000 0.646 76 A CB -0.516 17.161 19.000 -2.205 0.000 0.806 76 A HN 0.280 nan 8.150 nan 0.000 0.448 77 S N -1.003 114.406 115.700 -0.485 0.000 2.395 77 S HA -0.093 4.375 4.470 -0.003 0.000 0.225 77 S C 1.945 176.276 174.600 -0.448 0.000 1.027 77 S CA 1.105 59.182 58.200 -0.206 0.000 0.965 77 S CB -0.135 63.170 63.200 0.177 0.000 0.812 77 S HN 0.767 nan 8.310 nan 0.000 0.482 78 E N 1.041 120.677 120.200 -0.941 0.000 2.085 78 E HA -0.227 4.121 4.350 -0.003 0.000 0.194 78 E C 2.156 178.288 176.600 -0.781 0.000 0.994 78 E CA 1.228 56.621 56.400 -1.678 0.000 0.801 78 E CB -0.112 28.586 29.700 -1.670 0.000 0.743 78 E HN 0.483 nan 8.360 nan 0.000 0.453 79 Q N -0.172 119.340 119.800 -0.480 0.000 2.049 79 Q HA -0.145 4.193 4.340 -0.003 0.000 0.198 79 Q C 2.363 178.293 176.000 -0.116 0.000 0.971 79 Q CA 1.171 56.842 55.803 -0.221 0.000 0.833 79 Q CB -0.053 28.636 28.738 -0.083 0.000 0.896 79 Q HN 0.325 nan 8.270 nan 0.000 0.434 80 L N 0.288 121.461 121.223 -0.085 0.000 2.141 80 L HA -0.037 4.301 4.340 -0.003 0.000 0.209 80 L C 1.972 178.826 176.870 -0.026 0.000 1.094 80 L CA 2.034 56.877 54.840 0.006 0.000 0.763 80 L CB -0.630 41.460 42.059 0.052 0.000 0.908 80 L HN 0.123 nan 8.230 nan 0.000 0.437 81 A N -0.500 122.267 122.820 -0.090 0.000 1.968 81 A HA 0.074 4.392 4.320 -0.003 0.000 0.217 81 A C 2.315 179.877 177.584 -0.036 0.000 1.169 81 A CA 1.101 53.123 52.037 -0.024 0.000 0.638 81 A CB -1.402 17.596 19.000 -0.004 0.000 0.812 81 A HN 0.505 nan 8.150 nan 0.000 0.446 82 G N 0.338 109.079 108.800 -0.098 0.000 2.418 82 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.217 82 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.217 82 G C 1.577 176.451 174.900 -0.044 0.000 1.158 82 G CA 1.008 46.068 45.100 -0.067 0.000 0.771 82 G HN 0.478 nan 8.290 nan 0.000 0.545 83 K N 0.454 120.823 120.400 -0.052 0.000 2.097 83 K HA 0.019 4.337 4.320 -0.003 0.000 0.205 83 K C 2.516 179.053 176.600 -0.105 0.000 1.050 83 K CA 0.709 56.955 56.287 -0.069 0.000 0.938 83 K CB -0.869 31.596 32.500 -0.059 0.000 0.718 83 K HN 0.284 nan 8.250 nan 0.000 0.442 84 V N 1.930 121.810 119.914 -0.057 0.000 2.358 84 V HA -0.195 3.923 4.120 -0.003 0.000 0.246 84 V C 2.519 178.597 176.094 -0.027 0.000 1.047 84 V CA 1.858 64.125 62.300 -0.054 0.000 1.035 84 V CB -0.743 31.093 31.823 0.021 0.000 0.658 84 V HN 0.309 nan 8.190 nan 0.000 0.452 85 A N 0.191 123.019 122.820 0.014 0.000 2.019 85 A HA -0.259 4.059 4.320 -0.003 0.000 0.219 85 A C 2.166 179.754 177.584 0.007 0.000 1.164 85 A CA 1.987 54.048 52.037 0.040 0.000 0.644 85 A CB -0.419 18.609 19.000 0.047 0.000 0.805 85 A HN 0.713 nan 8.150 nan 0.000 0.449 86 E N 0.238 120.419 120.200 -0.031 0.000 2.007 86 E HA -0.172 4.176 4.350 -0.003 0.000 0.194 86 E C 1.907 178.466 176.600 -0.068 0.000 0.999 86 E CA 2.248 58.626 56.400 -0.036 0.000 0.811 86 E CB -0.568 29.106 29.700 -0.044 0.000 0.762 86 E HN 0.487 nan 8.360 nan 0.000 0.450 87 V N 0.248 120.027 119.914 -0.226 0.000 2.407 87 V HA -0.215 3.903 4.120 -0.003 0.000 0.248 87 V C 1.972 178.020 176.094 -0.075 0.000 1.055 87 V CA 1.984 64.109 62.300 -0.292 0.000 1.049 87 V CB -0.505 30.976 31.823 -0.569 0.000 0.662 87 V HN 0.157 nan 8.190 nan 0.000 0.455 88 K N 1.081 121.464 120.400 -0.028 0.000 1.978 88 K HA -0.149 4.169 4.320 -0.003 0.000 0.214 88 K C 2.174 178.831 176.600 0.096 0.000 1.049 88 K CA 2.272 58.609 56.287 0.083 0.000 0.939 88 K CB -0.854 31.759 32.500 0.188 0.000 0.721 88 K HN 0.566 nan 8.250 nan 0.000 0.441 89 K N 0.858 121.297 120.400 0.064 0.000 2.173 89 K HA -0.147 4.171 4.320 -0.003 0.000 0.207 89 K C 1.339 177.976 176.600 0.062 0.000 1.046 89 K CA 1.275 57.594 56.287 0.052 0.000 0.929 89 K CB -0.249 32.271 32.500 0.033 0.000 0.720 89 K HN 0.123 nan 8.250 nan 0.000 0.453 90 N N 0.243 118.985 118.700 0.069 0.000 2.567 90 N HA -0.014 4.724 4.740 -0.003 0.000 0.195 90 N C 0.418 175.980 175.510 0.087 0.000 1.242 90 N CA 0.873 53.977 53.050 0.090 0.000 0.884 90 N CB 0.282 38.858 38.487 0.149 0.000 1.007 90 N HN 0.384 nan 8.380 nan 0.000 0.450 91 G N 0.934 109.786 108.800 0.087 0.000 2.295 91 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.287 91 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.287 91 G C -0.049 174.900 174.900 0.082 0.000 1.055 91 G CA 0.126 45.281 45.100 0.091 0.000 0.922 91 G HN 0.366 nan 8.290 nan 0.000 0.503 92 R N -1.319 119.225 120.500 0.073 0.000 2.912 92 R HA 0.682 5.020 4.340 -0.003 0.000 0.262 92 R C -0.035 176.287 176.300 0.037 0.000 1.057 92 R CA -1.254 54.881 56.100 0.059 0.000 0.981 92 R CB 1.451 31.793 30.300 0.070 0.000 1.201 92 R HN 0.156 nan 8.270 nan 0.000 0.484 93 I N 1.714 122.315 120.570 0.051 0.000 2.416 93 I HA 0.047 4.215 4.170 -0.003 0.000 0.288 93 I C 0.403 176.518 176.117 -0.005 0.000 1.051 93 I CA -0.017 61.312 61.300 0.048 0.000 1.375 93 I CB 1.338 39.461 38.000 0.204 0.000 1.407 93 I HN 0.589 nan 8.210 nan 0.000 0.516 94 S N 7.535 123.176 115.700 -0.099 0.000 2.499 94 S HA 0.431 4.899 4.470 -0.003 0.000 0.275 94 S C -0.404 174.164 174.600 -0.053 0.000 1.257 94 S CA -0.771 57.362 58.200 -0.111 0.000 1.050 94 S CB 1.135 64.236 63.200 -0.164 0.000 0.937 94 S HN 0.555 nan 8.310 nan 0.000 0.490 95 L N 4.333 125.543 121.223 -0.022 0.000 2.356 95 L HA 0.429 4.767 4.340 -0.003 0.000 0.264 95 L C -1.184 175.692 176.870 0.009 0.000 1.029 95 L CA -0.705 54.146 54.840 0.019 0.000 0.897 95 L CB 0.899 42.964 42.059 0.010 0.000 1.256 95 L HN 0.562 nan 8.230 nan 0.000 0.444 96 V N 5.606 125.533 119.914 0.021 0.000 2.432 96 V HA 0.237 4.355 4.120 -0.003 0.000 0.275 96 V C 0.357 176.481 176.094 0.051 0.000 1.043 96 V CA -0.332 61.997 62.300 0.048 0.000 0.925 96 V CB 1.516 33.389 31.823 0.083 0.000 0.985 96 V HN 0.521 nan 8.190 nan 0.000 0.466 97 L N 5.839 127.095 121.223 0.055 0.000 2.287 97 L HA 0.522 4.860 4.340 -0.003 0.000 0.280 97 L C 1.084 178.006 176.870 0.086 0.000 1.055 97 L CA -0.219 54.653 54.840 0.053 0.000 0.863 97 L CB 0.421 42.502 42.059 0.037 0.000 1.245 97 L HN 0.733 nan 8.230 nan 0.000 0.432 98 G N 1.412 110.268 108.800 0.093 0.000 2.683 98 G HA2 0.512 4.470 3.960 -0.003 0.000 0.260 98 G HA3 0.512 4.470 3.960 -0.003 0.000 0.260 98 G C 0.317 175.290 174.900 0.122 0.000 1.238 98 G CA 0.327 45.508 45.100 0.135 0.000 0.934 98 G HN 0.901 nan 8.290 nan 0.000 0.534 99 G N -0.615 108.272 108.800 0.145 0.000 2.716 99 G HA2 0.198 4.156 3.960 -0.003 0.000 0.686 99 G HA3 0.198 4.156 3.960 -0.003 0.000 0.686 99 G C -0.311 174.700 174.900 0.185 0.000 1.337 99 G CA 0.196 45.418 45.100 0.203 0.000 0.829 99 G HN 1.322 nan 8.290 nan 0.000 0.599 100 D N -1.121 119.411 120.400 0.220 0.000 2.344 100 D HA 0.380 5.018 4.640 -0.003 0.000 0.244 100 D C 1.138 177.643 176.300 0.342 0.000 1.134 100 D CA -0.234 53.919 54.000 0.256 0.000 0.930 100 D CB 0.655 41.587 40.800 0.220 0.000 1.175 100 D HN 0.622 nan 8.370 nan 0.000 0.437 101 H N -0.541 118.699 119.070 0.283 0.000 2.543 101 H HA -0.138 4.416 4.556 -0.003 0.000 0.286 101 H C 1.874 177.382 175.328 0.300 0.000 1.037 101 H CA 0.696 56.896 56.048 0.252 0.000 1.250 101 H CB 0.362 30.267 29.762 0.238 0.000 1.373 101 H HN 0.530 nan 8.280 nan 0.000 0.580 102 S N 0.336 116.297 115.700 0.435 0.000 2.420 102 S HA -0.179 4.289 4.470 -0.003 0.000 0.237 102 S C 1.939 176.700 174.600 0.267 0.000 1.023 102 S CA 1.031 59.428 58.200 0.328 0.000 0.991 102 S CB -0.532 62.866 63.200 0.330 0.000 0.792 102 S HN 0.465 nan 8.310 nan 0.000 0.488 103 L N 1.127 122.512 121.223 0.270 0.000 2.353 103 L HA 0.012 4.350 4.340 -0.003 0.000 0.220 103 L C 3.025 180.041 176.870 0.244 0.000 1.133 103 L CA 0.767 55.718 54.840 0.185 0.000 0.798 103 L CB -0.790 41.379 42.059 0.183 0.000 0.922 103 L HN 0.486 nan 8.230 nan 0.000 0.445 104 A N 0.503 123.524 122.820 0.335 0.000 2.024 104 A HA -0.176 4.142 4.320 -0.003 0.000 0.220 104 A C 2.208 179.963 177.584 0.284 0.000 1.164 104 A CA 1.332 53.582 52.037 0.355 0.000 0.643 104 A CB -0.575 18.718 19.000 0.488 0.000 0.806 104 A HN 0.403 nan 8.150 nan 0.000 0.451 105 I N -0.423 120.299 120.570 0.254 0.000 2.127 105 I HA -0.244 3.924 4.170 -0.003 0.000 0.241 105 I C 2.719 179.030 176.117 0.324 0.000 1.075 105 I CA 1.395 62.836 61.300 0.235 0.000 1.334 105 I CB -0.749 37.366 38.000 0.192 0.000 1.040 105 I HN 0.388 nan 8.210 nan 0.000 0.405 106 G N -0.583 108.414 108.800 0.327 0.000 2.408 106 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.217 106 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.217 106 G C 1.766 176.793 174.900 0.212 0.000 1.150 106 G CA 0.955 46.223 45.100 0.279 0.000 0.776 106 G HN 0.374 nan 8.290 nan 0.000 0.542 107 S N 0.202 116.028 115.700 0.210 0.000 2.348 107 S HA -0.061 4.407 4.470 -0.003 0.000 0.221 107 S C 2.399 177.139 174.600 0.233 0.000 1.033 107 S CA 1.099 59.442 58.200 0.238 0.000 1.010 107 S CB -0.284 63.105 63.200 0.315 0.000 0.891 107 S HN 0.325 nan 8.310 nan 0.000 0.442 108 I N 1.242 121.863 120.570 0.086 0.000 2.252 108 I HA -0.120 4.048 4.170 -0.003 0.000 0.245 108 I C 2.477 178.659 176.117 0.109 0.000 1.102 108 I CA 1.265 62.530 61.300 -0.058 0.000 1.385 108 I CB -0.780 37.148 38.000 -0.121 0.000 1.064 108 I HN 0.338 nan 8.210 nan 0.000 0.414 109 S N 1.139 116.943 115.700 0.173 0.000 2.368 109 S HA -0.079 4.389 4.470 -0.003 0.000 0.224 109 S C 2.153 176.881 174.600 0.212 0.000 1.029 109 S CA 1.228 59.548 58.200 0.201 0.000 0.988 109 S CB -0.796 62.592 63.200 0.314 0.000 0.838 109 S HN 0.599 nan 8.310 nan 0.000 0.462 110 G N 0.733 109.662 108.800 0.216 0.000 2.422 110 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.218 110 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.218 110 G C 1.133 176.166 174.900 0.221 0.000 1.146 110 G CA 0.883 46.087 45.100 0.173 0.000 0.769 110 G HN 0.645 nan 8.290 nan 0.000 0.547 111 H N 0.479 119.633 119.070 0.142 0.000 2.293 111 H HA 0.029 4.583 4.556 -0.003 0.000 0.300 111 H C 2.824 178.257 175.328 0.176 0.000 1.082 111 H CA 0.861 57.019 56.048 0.184 0.000 1.308 111 H CB 0.102 30.008 29.762 0.241 0.000 1.375 111 H HN 0.341 nan 8.280 nan 0.000 0.495 112 A N 1.108 124.037 122.820 0.181 0.000 2.125 112 A HA -0.139 4.179 4.320 -0.003 0.000 0.219 112 A C 2.282 179.912 177.584 0.077 0.000 1.156 112 A CA 0.944 53.021 52.037 0.067 0.000 0.671 112 A CB -0.386 18.635 19.000 0.035 0.000 0.794 112 A HN 0.463 nan 8.150 nan 0.000 0.459 113 R N -0.826 119.739 120.500 0.108 0.000 2.148 113 R HA -0.054 4.284 4.340 -0.003 0.000 0.227 113 R C 1.366 177.684 176.300 0.030 0.000 1.103 113 R CA 1.561 57.705 56.100 0.074 0.000 0.983 113 R CB -0.190 30.164 30.300 0.089 0.000 0.874 113 R HN 0.473 nan 8.270 nan 0.000 0.451 114 V N -0.942 118.996 119.914 0.041 0.000 3.523 114 V HA 0.049 4.167 4.120 -0.003 0.000 0.255 114 V C 0.439 176.278 176.094 -0.425 0.000 1.226 114 V CA 0.483 62.699 62.300 -0.140 0.000 1.092 114 V CB 0.060 31.834 31.823 -0.083 0.000 0.817 114 V HN 0.264 nan 8.190 nan 0.000 0.458 115 H N 1.299 120.396 119.070 0.045 0.000 2.488 115 H HA 0.252 4.806 4.556 -0.003 0.000 0.237 115 H C -2.048 173.245 175.328 -0.058 0.000 1.395 115 H CA -1.352 54.688 56.048 -0.013 0.000 1.491 115 H CB 1.398 31.136 29.762 -0.041 0.000 1.567 115 H HN 0.195 nan 8.280 nan 0.000 0.508 116 P HA -0.118 nan 4.420 nan 0.000 0.228 116 P C 0.751 178.051 177.300 0.001 0.000 1.151 116 P CA 0.929 64.034 63.100 0.008 0.000 0.770 116 P CB 0.321 32.021 31.700 -0.000 0.000 0.786 117 D N -0.271 120.139 120.400 0.017 0.000 2.328 117 D HA 0.016 4.654 4.640 -0.003 0.000 0.221 117 D C 0.884 177.176 176.300 -0.013 0.000 1.072 117 D CA -0.282 53.720 54.000 0.004 0.000 0.850 117 D CB -0.983 39.827 40.800 0.017 0.000 0.922 117 D HN 0.154 nan 8.370 nan 0.000 0.516 118 L N -0.708 120.490 121.223 -0.042 0.000 2.483 118 L HA 0.560 4.898 4.340 -0.003 0.000 0.276 118 L C 0.545 177.396 176.870 -0.032 0.000 1.213 118 L CA -0.315 54.476 54.840 -0.081 0.000 0.843 118 L CB 0.383 42.302 42.059 -0.235 0.000 1.107 118 L HN -0.072 nan 8.230 nan 0.000 0.487 119 G N 2.014 110.814 108.800 -0.000 0.000 2.417 119 G HA2 0.651 4.609 3.960 -0.003 0.000 0.334 119 G HA3 0.651 4.609 3.960 -0.003 0.000 0.334 119 G C -1.123 173.829 174.900 0.086 0.000 1.150 119 G CA -0.729 44.391 45.100 0.034 0.000 0.923 119 G HN 0.654 nan 8.290 nan 0.000 0.485 120 V N 1.755 121.731 119.914 0.103 0.000 2.495 120 V HA 0.451 4.569 4.120 -0.003 0.000 0.298 120 V C -0.250 175.946 176.094 0.171 0.000 1.031 120 V CA -0.587 61.816 62.300 0.172 0.000 0.871 120 V CB 1.607 33.530 31.823 0.167 0.000 0.988 120 V HN 0.609 nan 8.190 nan 0.000 0.432 121 I N 4.121 124.820 120.570 0.214 0.000 2.362 121 I HA 0.344 4.512 4.170 -0.003 0.000 0.289 121 I C -0.808 175.473 176.117 0.274 0.000 0.994 121 I CA -0.200 61.220 61.300 0.200 0.000 1.158 121 I CB 1.391 39.478 38.000 0.146 0.000 1.315 121 I HN 0.639 nan 8.210 nan 0.000 0.451 122 W N 7.992 129.322 121.300 0.051 0.000 2.338 122 W HA 0.494 5.153 4.660 -0.002 0.000 0.315 122 W C -1.558 175.050 176.519 0.149 0.000 1.005 122 W CA -0.583 56.828 57.345 0.111 0.000 1.380 122 W CB 1.590 31.066 29.460 0.027 0.000 1.235 122 W HN 0.104 nan 8.180 nan 0.000 0.409 123 V N 6.763 126.665 119.914 -0.020 0.000 2.385 123 V HA 0.305 4.423 4.120 -0.003 0.000 0.269 123 V C -0.162 175.786 176.094 -0.244 0.000 1.043 123 V CA 0.284 62.464 62.300 -0.200 0.000 0.906 123 V CB 1.111 32.571 31.823 -0.606 0.000 0.995 123 V HN 0.447 nan 8.190 nan 0.000 0.467 124 D N 3.207 123.578 120.400 -0.047 0.000 2.751 124 D HA 0.331 4.969 4.640 -0.003 0.000 0.236 124 D C 0.367 176.635 176.300 -0.052 0.000 1.196 124 D CA 0.008 54.019 54.000 0.018 0.000 0.741 124 D CB 2.218 43.209 40.800 0.318 0.000 1.474 124 D HN 0.425 nan 8.370 nan 0.000 0.452 125 A N 2.029 124.699 122.820 -0.250 0.000 2.119 125 A HA 0.062 4.380 4.320 -0.003 0.000 0.217 125 A C 0.386 177.636 177.584 -0.556 0.000 1.153 125 A CA 1.108 52.875 52.037 -0.450 0.000 0.692 125 A CB -0.379 18.246 19.000 -0.625 0.000 0.799 125 A HN 0.560 nan 8.150 nan 0.000 0.458 126 H N -2.443 116.660 119.070 0.055 0.000 2.621 126 H HA 0.392 4.946 4.556 -0.003 0.000 0.360 126 H C 1.306 176.611 175.328 -0.039 0.000 1.163 126 H CA -0.040 56.009 56.048 0.002 0.000 1.194 126 H CB 1.352 31.128 29.762 0.024 0.000 1.649 126 H HN 0.144 nan 8.280 nan 0.000 0.532 127 T N -2.383 112.104 114.554 -0.111 0.000 2.985 127 T HA -0.053 4.295 4.350 -0.003 0.000 0.266 127 T C 0.268 174.860 174.700 -0.180 0.000 1.076 127 T CA 0.556 62.391 62.100 -0.441 0.000 1.135 127 T CB -0.185 68.348 68.868 -0.558 0.000 0.890 127 T HN 0.713 nan 8.240 nan 0.000 0.480 128 D N 0.081 120.469 120.400 -0.020 0.000 2.837 128 D HA -0.139 4.499 4.640 -0.003 0.000 0.230 128 D C 0.071 176.316 176.300 -0.092 0.000 1.152 128 D CA 0.421 54.418 54.000 -0.004 0.000 0.736 128 D CB -1.679 39.219 40.800 0.164 0.000 1.084 128 D HN 0.591 nan 8.370 nan 0.000 0.429 129 I N -0.834 119.678 120.570 -0.098 0.000 3.833 129 I HA 0.034 4.202 4.170 -0.003 0.000 0.328 129 I C 0.381 176.461 176.117 -0.062 0.000 1.554 129 I CA -0.304 60.940 61.300 -0.094 0.000 1.116 129 I CB 0.125 38.067 38.000 -0.096 0.000 1.182 129 I HN -0.097 nan 8.210 nan 0.000 0.459 130 N N 1.862 120.542 118.700 -0.034 0.000 2.416 130 N HA 0.060 4.798 4.740 -0.003 0.000 0.246 130 N C 0.209 175.698 175.510 -0.035 0.000 1.260 130 N CA 0.617 53.654 53.050 -0.021 0.000 0.897 130 N CB 0.933 39.423 38.487 0.004 0.000 1.110 130 N HN 0.272 nan 8.380 nan 0.000 0.439 131 T N -1.550 112.968 114.554 -0.059 0.000 2.936 131 T HA 0.387 4.735 4.350 -0.003 0.000 0.282 131 T C -1.874 172.792 174.700 -0.057 0.000 1.003 131 T CA -1.750 60.274 62.100 -0.127 0.000 1.005 131 T CB 1.715 70.487 68.868 -0.161 0.000 1.097 131 T HN 0.124 nan 8.240 nan 0.000 0.532 132 P HA -0.034 nan 4.420 nan 0.000 0.218 132 P C 0.961 178.302 177.300 0.068 0.000 1.146 132 P CA 1.163 64.304 63.100 0.070 0.000 0.820 132 P CB -0.136 31.626 31.700 0.103 0.000 0.778 133 L N -2.630 118.600 121.223 0.011 0.000 2.640 133 L HA 0.178 4.516 4.340 -0.003 0.000 0.230 133 L C 1.747 178.608 176.870 -0.016 0.000 1.123 133 L CA 0.791 55.631 54.840 -0.000 0.000 0.900 133 L CB -0.692 41.361 42.059 -0.009 0.000 1.146 133 L HN 0.050 nan 8.230 nan 0.000 0.484 134 T N -6.268 108.276 114.554 -0.016 0.000 2.964 134 T HA 0.030 4.378 4.350 -0.003 0.000 0.249 134 T C 1.049 175.747 174.700 -0.005 0.000 1.000 134 T CA 0.065 62.155 62.100 -0.017 0.000 0.992 134 T CB -0.032 68.823 68.868 -0.021 0.000 1.087 134 T HN 0.027 nan 8.240 nan 0.000 0.489 135 T N 2.669 117.229 114.554 0.010 0.000 2.934 135 T HA 0.143 4.491 4.350 -0.003 0.000 0.321 135 T C 1.420 176.130 174.700 0.018 0.000 1.080 135 T CA 1.203 63.318 62.100 0.025 0.000 1.132 135 T CB 0.597 69.499 68.868 0.056 0.000 1.039 135 T HN 0.596 nan 8.240 nan 0.000 0.543 136 T N 0.136 114.701 114.554 0.018 0.000 3.018 136 T HA 0.063 4.411 4.350 -0.003 0.000 0.246 136 T C 2.259 176.972 174.700 0.021 0.000 1.026 136 T CA 0.515 62.623 62.100 0.012 0.000 1.081 136 T CB -0.236 68.635 68.868 0.005 0.000 0.970 136 T HN 0.614 nan 8.240 nan 0.000 0.475 137 S N 1.407 117.128 115.700 0.034 0.000 2.406 137 S HA 0.386 4.854 4.470 -0.003 0.000 0.224 137 S C 2.144 176.776 174.600 0.053 0.000 1.030 137 S CA 0.641 58.867 58.200 0.043 0.000 0.958 137 S CB -0.827 62.408 63.200 0.057 0.000 0.811 137 S HN 1.199 nan 8.310 nan 0.000 0.489 138 G N 1.784 110.626 108.800 0.071 0.000 2.141 138 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.242 138 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.242 138 G C -0.387 174.583 174.900 0.115 0.000 0.982 138 G CA -0.074 45.081 45.100 0.092 0.000 0.662 138 G HN 0.531 nan 8.290 nan 0.000 0.527 139 N N 0.309 119.086 118.700 0.130 0.000 2.458 139 N HA 0.384 5.122 4.740 -0.003 0.000 0.270 139 N C 1.445 177.098 175.510 0.238 0.000 1.102 139 N CA -0.346 52.800 53.050 0.159 0.000 0.967 139 N CB 1.410 39.987 38.487 0.150 0.000 1.078 139 N HN 0.169 nan 8.380 nan 0.000 0.471 140 L N 1.452 122.805 121.223 0.216 0.000 2.465 140 L HA -0.100 4.238 4.340 -0.003 0.000 0.224 140 L C 1.886 178.926 176.870 0.283 0.000 1.145 140 L CA 0.705 55.679 54.840 0.222 0.000 0.834 140 L CB -0.393 41.782 42.059 0.193 0.000 0.944 140 L HN 0.717 nan 8.230 nan 0.000 0.451 141 H N -2.698 116.465 119.070 0.156 0.000 2.563 141 H HA 0.043 4.597 4.556 -0.003 0.000 0.272 141 H C 1.557 176.998 175.328 0.189 0.000 1.005 141 H CA 0.508 56.675 56.048 0.198 0.000 1.171 141 H CB 0.043 29.924 29.762 0.199 0.000 1.351 141 H HN 0.173 nan 8.280 nan 0.000 0.602 142 G N -0.033 108.842 108.800 0.125 0.000 3.651 142 G HA2 0.081 4.039 3.960 -0.003 0.000 0.279 142 G HA3 0.081 4.039 3.960 -0.003 0.000 0.279 142 G C 0.628 175.566 174.900 0.062 0.000 1.024 142 G CA -0.302 44.796 45.100 -0.004 0.000 0.813 142 G HN 0.447 nan 8.290 nan 0.000 0.518 143 Q N -0.217 119.659 119.800 0.126 0.000 2.140 143 Q HA 0.090 4.428 4.340 -0.003 0.000 0.227 143 Q C -1.236 174.883 176.000 0.198 0.000 0.798 143 Q CA -0.710 55.189 55.803 0.159 0.000 0.987 143 Q CB 1.213 30.122 28.738 0.284 0.000 1.161 143 Q HN 0.253 nan 8.270 nan 0.000 0.480 144 P HA -0.118 nan 4.420 nan 0.000 0.218 144 P C 1.321 178.653 177.300 0.054 0.000 1.149 144 P CA 1.059 64.243 63.100 0.139 0.000 0.817 144 P CB 0.194 32.026 31.700 0.220 0.000 0.785 145 V N 0.983 120.814 119.914 -0.138 0.000 2.548 145 V HA -0.181 3.937 4.120 -0.003 0.000 0.249 145 V C 2.953 178.974 176.094 -0.121 0.000 1.055 145 V CA 2.164 64.310 62.300 -0.258 0.000 1.065 145 V CB -1.603 29.946 31.823 -0.457 0.000 0.681 145 V HN 0.293 nan 8.190 nan 0.000 0.462 146 S N 0.486 116.141 115.700 -0.076 0.000 2.368 146 S HA -0.219 4.249 4.470 -0.003 0.000 0.225 146 S C 1.910 176.401 174.600 -0.181 0.000 1.030 146 S CA 1.539 59.653 58.200 -0.144 0.000 0.999 146 S CB -0.831 62.249 63.200 -0.199 0.000 0.844 146 S HN 0.458 nan 8.310 nan 0.000 0.459 147 F N 1.640 121.483 119.950 -0.177 0.000 2.333 147 F HA 0.182 4.708 4.527 -0.003 0.000 0.300 147 F C 2.074 177.773 175.800 -0.168 0.000 1.083 147 F CA 0.821 58.697 58.000 -0.207 0.000 1.395 147 F CB -0.310 38.534 39.000 -0.260 0.000 1.056 147 F HN 0.198 nan 8.300 nan 0.000 0.529 148 L N -1.024 120.215 121.223 0.027 0.000 2.307 148 L HA 0.033 4.371 4.340 -0.003 0.000 0.211 148 L C 0.764 177.600 176.870 -0.057 0.000 1.099 148 L CA 0.115 54.944 54.840 -0.018 0.000 0.816 148 L CB -0.087 41.958 42.059 -0.023 0.000 0.952 148 L HN -0.059 nan 8.230 nan 0.000 0.455 149 L N 1.060 122.234 121.223 -0.083 0.000 2.319 149 L HA 0.060 4.398 4.340 -0.003 0.000 0.280 149 L C 1.219 178.040 176.870 -0.082 0.000 1.099 149 L CA 0.159 54.947 54.840 -0.086 0.000 0.828 149 L CB 1.404 43.403 42.059 -0.100 0.000 1.150 149 L HN 0.189 nan 8.230 nan 0.000 0.442 150 K N 2.299 122.660 120.400 -0.066 0.000 2.020 150 K HA -0.226 4.092 4.320 -0.003 0.000 0.212 150 K C 1.327 177.888 176.600 -0.064 0.000 1.050 150 K CA 1.688 57.938 56.287 -0.060 0.000 0.929 150 K CB 0.113 32.585 32.500 -0.047 0.000 0.714 150 K HN 0.524 nan 8.250 nan 0.000 0.443 151 E N 0.413 120.576 120.200 -0.063 0.000 2.463 151 E HA -0.125 4.223 4.350 -0.003 0.000 0.201 151 E C 1.018 177.576 176.600 -0.070 0.000 1.045 151 E CA 0.554 56.918 56.400 -0.061 0.000 0.872 151 E CB 0.091 29.756 29.700 -0.059 0.000 0.797 151 E HN 0.055 nan 8.360 nan 0.000 0.538 152 L N 0.111 121.282 121.223 -0.087 0.000 2.693 152 L HA 0.141 4.479 4.340 -0.003 0.000 0.235 152 L C 0.489 177.288 176.870 -0.119 0.000 1.127 152 L CA 0.182 54.961 54.840 -0.102 0.000 0.914 152 L CB 0.064 42.050 42.059 -0.122 0.000 1.193 152 L HN -0.138 nan 8.230 nan 0.000 0.502 153 K N 0.390 120.726 120.400 -0.107 0.000 2.451 153 K HA 0.249 4.567 4.320 -0.003 0.000 0.280 153 K C 1.033 177.581 176.600 -0.087 0.000 1.020 153 K CA 1.089 57.312 56.287 -0.106 0.000 1.008 153 K CB 0.183 32.632 32.500 -0.084 0.000 0.917 153 K HN 0.353 nan 8.250 nan 0.000 0.478 154 G N 3.894 112.639 108.800 -0.092 0.000 2.194 154 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.236 154 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.236 154 G C 0.790 175.648 174.900 -0.071 0.000 0.987 154 G CA 0.188 45.247 45.100 -0.068 0.000 0.635 154 G HN 0.577 nan 8.290 nan 0.000 0.520 155 K N 0.013 120.355 120.400 -0.097 0.000 2.370 155 K HA 0.414 4.732 4.320 -0.003 0.000 0.194 155 K C 1.120 177.636 176.600 -0.141 0.000 1.070 155 K CA -0.026 56.203 56.287 -0.098 0.000 0.998 155 K CB 0.206 32.651 32.500 -0.092 0.000 0.911 155 K HN 0.436 nan 8.250 nan 0.000 0.533 156 I N 4.849 125.299 120.570 -0.200 0.000 2.337 156 I HA 0.155 4.323 4.170 -0.003 0.000 0.291 156 I C -2.019 173.979 176.117 -0.199 0.000 1.046 156 I CA -2.190 58.930 61.300 -0.300 0.000 1.324 156 I CB 0.287 38.020 38.000 -0.445 0.000 1.409 156 I HN -0.080 nan 8.210 nan 0.000 0.494 157 P HA 0.097 nan 4.420 nan 0.000 0.272 157 P C -0.370 176.830 177.300 -0.167 0.000 1.223 157 P CA -0.406 62.665 63.100 -0.048 0.000 0.784 157 P CB 0.965 32.769 31.700 0.174 0.000 0.923 158 D N 1.115 121.444 120.400 -0.117 0.000 2.380 158 D HA 0.096 4.734 4.640 -0.003 0.000 0.270 158 D C -0.193 175.907 176.300 -0.333 0.000 1.363 158 D CA 0.445 54.361 54.000 -0.141 0.000 1.057 158 D CB -0.039 40.732 40.800 -0.048 0.000 1.096 158 D HN 0.001 nan 8.370 nan 0.000 0.524 159 V N 5.092 124.792 119.914 -0.357 0.000 2.427 159 V HA 0.267 4.385 4.120 -0.003 0.000 0.286 159 V C -1.996 174.064 176.094 -0.056 0.000 1.034 159 V CA -1.845 60.133 62.300 -0.537 0.000 0.893 159 V CB 1.571 33.172 31.823 -0.369 0.000 0.982 159 V HN 0.299 nan 8.190 nan 0.000 0.452 160 P HA 0.345 nan 4.420 nan 0.000 0.271 160 P C 0.949 178.308 177.300 0.099 0.000 1.216 160 P CA 1.001 64.139 63.100 0.064 0.000 0.771 160 P CB 0.892 32.643 31.700 0.084 0.000 0.864 161 G N 1.675 110.480 108.800 0.008 0.000 2.259 161 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.217 161 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.217 161 G C 0.319 175.058 174.900 -0.268 0.000 1.001 161 G CA -0.387 44.587 45.100 -0.211 0.000 0.627 161 G HN 0.437 nan 8.290 nan 0.000 0.501 162 F N 2.236 122.220 119.950 0.057 0.000 2.791 162 F HA 0.364 4.889 4.527 -0.003 0.000 0.308 162 F C 1.969 177.602 175.800 -0.277 0.000 1.138 162 F CA 0.530 58.429 58.000 -0.169 0.000 1.294 162 F CB 0.988 39.879 39.000 -0.181 0.000 0.975 162 F HN 0.226 nan 8.300 nan 0.000 0.512 163 S N -0.172 115.571 115.700 0.071 0.000 2.561 163 S HA -0.120 4.348 4.470 -0.003 0.000 0.225 163 S C 1.676 176.297 174.600 0.036 0.000 0.977 163 S CA -0.003 58.217 58.200 0.033 0.000 0.926 163 S CB -0.719 62.520 63.200 0.065 0.000 0.769 163 S HN 0.669 nan 8.310 nan 0.000 0.533 164 W N 1.708 123.031 121.300 0.037 0.000 2.699 164 W HA 0.299 4.958 4.660 -0.002 0.000 0.249 164 W C -0.467 176.085 176.519 0.054 0.000 1.280 164 W CA -0.408 56.952 57.345 0.025 0.000 1.345 164 W CB -0.943 28.511 29.460 -0.009 0.000 1.128 164 W HN -0.003 nan 8.180 nan 0.000 0.642 165 V N 2.968 122.475 119.914 -0.677 0.000 2.498 165 V HA 0.273 4.391 4.120 -0.003 0.000 0.279 165 V C 0.133 176.078 176.094 -0.249 0.000 1.048 165 V CA 0.311 62.188 62.300 -0.704 0.000 0.967 165 V CB 1.144 32.518 31.823 -0.748 0.000 0.988 165 V HN -0.069 nan 8.190 nan 0.000 0.473 166 T N 6.551 121.014 114.554 -0.152 0.000 2.847 166 T HA 0.385 4.733 4.350 -0.003 0.000 0.291 166 T C -2.622 172.041 174.700 -0.062 0.000 0.998 166 T CA -1.102 60.953 62.100 -0.074 0.000 0.967 166 T CB 1.625 70.480 68.868 -0.022 0.000 0.954 166 T HN 0.446 nan 8.240 nan 0.000 0.441 167 P HA 0.038 nan 4.420 nan 0.000 0.258 167 P C 0.624 177.902 177.300 -0.036 0.000 1.172 167 P CA -0.051 63.016 63.100 -0.056 0.000 0.762 167 P CB -0.012 31.648 31.700 -0.068 0.000 0.764 168 C N 3.746 123.031 119.300 -0.025 0.000 3.255 168 C HA 0.507 4.965 4.460 -0.003 0.000 0.282 168 C C 0.314 175.292 174.990 -0.020 0.000 1.441 168 C CA -0.678 58.333 59.018 -0.012 0.000 1.785 168 C CB -1.191 26.556 27.740 0.012 0.000 2.583 168 C HN 0.502 nan 8.230 nan 0.000 0.615 169 I N -1.456 119.095 120.570 -0.033 0.000 2.752 169 I HA 0.543 4.711 4.170 -0.003 0.000 0.295 169 I C -0.707 175.383 176.117 -0.044 0.000 1.219 169 I CA -0.259 61.019 61.300 -0.037 0.000 1.030 169 I CB 1.467 39.443 38.000 -0.040 0.000 1.259 169 I HN -0.065 nan 8.210 nan 0.000 0.423 170 S N 2.362 118.039 115.700 -0.038 0.000 2.610 170 S HA 0.529 4.997 4.470 -0.003 0.000 0.273 170 S C 1.373 175.951 174.600 -0.036 0.000 1.274 170 S CA 0.120 58.297 58.200 -0.038 0.000 1.023 170 S CB 1.829 65.008 63.200 -0.034 0.000 0.962 170 S HN 0.878 nan 8.310 nan 0.000 0.523 171 A N 2.389 125.188 122.820 -0.035 0.000 1.997 171 A HA -0.195 4.123 4.320 -0.003 0.000 0.221 171 A C 1.986 179.581 177.584 0.019 0.000 1.172 171 A CA 1.955 53.978 52.037 -0.024 0.000 0.645 171 A CB -0.602 18.382 19.000 -0.026 0.000 0.813 171 A HN 0.836 nan 8.150 nan 0.000 0.454 172 K N -1.048 119.363 120.400 0.019 0.000 2.486 172 K HA -0.063 4.255 4.320 -0.003 0.000 0.194 172 K C -0.410 176.219 176.600 0.049 0.000 1.033 172 K CA 1.259 57.575 56.287 0.049 0.000 1.004 172 K CB -0.017 32.468 32.500 -0.026 0.000 0.798 172 K HN 0.256 nan 8.250 nan 0.000 0.495 173 D N 1.425 121.842 120.400 0.028 0.000 2.525 173 D HA 0.192 4.830 4.640 -0.003 0.000 0.229 173 D C -0.352 175.980 176.300 0.053 0.000 1.202 173 D CA -0.027 53.989 54.000 0.026 0.000 0.828 173 D CB 0.402 41.197 40.800 -0.010 0.000 1.008 173 D HN 0.341 nan 8.370 nan 0.000 0.493 174 I N -0.323 120.289 120.570 0.070 0.000 2.619 174 I HA 0.363 4.531 4.170 -0.003 0.000 0.292 174 I C -1.755 174.360 176.117 -0.002 0.000 1.100 174 I CA -0.771 60.523 61.300 -0.009 0.000 1.043 174 I CB 2.325 40.223 38.000 -0.170 0.000 1.239 174 I HN -0.400 nan 8.210 nan 0.000 0.420 175 V N 7.113 127.031 119.914 0.008 0.000 2.531 175 V HA 0.425 4.543 4.120 -0.003 0.000 0.301 175 V C -1.089 175.047 176.094 0.069 0.000 1.034 175 V CA -0.513 61.819 62.300 0.053 0.000 0.865 175 V CB 1.643 33.573 31.823 0.178 0.000 0.995 175 V HN 0.552 nan 8.190 nan 0.000 0.424 176 Y N 4.533 124.960 120.300 0.212 0.000 2.334 176 Y HA 0.681 5.229 4.550 -0.004 0.000 0.328 176 Y C 0.279 176.350 175.900 0.284 0.000 1.130 176 Y CA -0.811 57.440 58.100 0.253 0.000 1.163 176 Y CB 1.397 39.972 38.460 0.191 0.000 1.207 176 Y HN 0.421 nan 8.280 nan 0.000 0.471 177 I N 1.508 122.323 120.570 0.409 0.000 2.499 177 I HA 0.481 4.649 4.170 -0.003 0.000 0.288 177 I C 0.524 176.743 176.117 0.170 0.000 1.048 177 I CA -0.553 60.915 61.300 0.279 0.000 1.062 177 I CB 2.063 40.161 38.000 0.164 0.000 1.238 177 I HN 0.794 nan 8.210 nan 0.000 0.426 178 G N 5.052 113.936 108.800 0.140 0.000 2.195 178 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.224 178 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.224 178 G C 0.184 175.094 174.900 0.017 0.000 0.990 178 G CA -0.665 44.466 45.100 0.052 0.000 0.639 178 G HN 0.473 nan 8.290 nan 0.000 0.514 179 L N 0.654 121.895 121.223 0.030 0.000 2.559 179 L HA 0.291 4.629 4.340 -0.003 0.000 0.282 179 L C 1.737 178.571 176.870 -0.062 0.000 1.232 179 L CA 1.422 56.227 54.840 -0.059 0.000 0.885 179 L CB 0.246 42.235 42.059 -0.117 0.000 1.131 179 L HN 0.610 nan 8.230 nan 0.000 0.498 180 R N 0.081 120.521 120.500 -0.100 0.000 2.395 180 R HA 0.177 4.515 4.340 -0.003 0.000 0.280 180 R C -0.744 175.526 176.300 -0.049 0.000 0.742 180 R CA -0.441 55.620 56.100 -0.064 0.000 0.969 180 R CB 0.094 30.369 30.300 -0.042 0.000 1.679 180 R HN 0.503 nan 8.270 nan 0.000 0.480 181 D N 1.402 121.778 120.400 -0.040 0.000 2.517 181 D HA 0.238 4.876 4.640 -0.003 0.000 0.263 181 D C -1.375 174.973 176.300 0.080 0.000 1.233 181 D CA -0.302 53.734 54.000 0.060 0.000 0.849 181 D CB 1.649 42.569 40.800 0.199 0.000 1.261 181 D HN 0.036 nan 8.370 nan 0.000 0.516 182 V N 2.503 122.403 119.914 -0.024 0.000 2.435 182 V HA 0.389 4.507 4.120 -0.003 0.000 0.290 182 V C 0.196 176.264 176.094 -0.044 0.000 1.030 182 V CA -0.862 61.403 62.300 -0.058 0.000 0.881 182 V CB 1.731 33.475 31.823 -0.131 0.000 0.983 182 V HN 0.345 nan 8.190 nan 0.000 0.445 183 D N 5.931 126.316 120.400 -0.024 0.000 2.339 183 D HA 0.233 4.871 4.640 -0.003 0.000 0.245 183 D C -1.480 174.824 176.300 0.007 0.000 1.115 183 D CA -1.696 52.296 54.000 -0.013 0.000 0.917 183 D CB 1.203 41.997 40.800 -0.010 0.000 1.192 183 D HN 0.232 nan 8.370 nan 0.000 0.428 184 P HA -0.104 nan 4.420 nan 0.000 0.216 184 P C 1.352 178.703 177.300 0.085 0.000 1.153 184 P CA 1.421 64.547 63.100 0.044 0.000 0.858 184 P CB 0.210 31.917 31.700 0.012 0.000 0.789 185 G N -0.275 108.551 108.800 0.044 0.000 2.408 185 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.217 185 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.217 185 G C 1.487 176.437 174.900 0.083 0.000 1.150 185 G CA 0.408 45.541 45.100 0.054 0.000 0.776 185 G HN 0.272 nan 8.290 nan 0.000 0.542 186 E N -0.628 119.594 120.200 0.037 0.000 2.153 186 E HA -0.134 4.214 4.350 -0.003 0.000 0.194 186 E C 2.054 178.653 176.600 -0.002 0.000 0.988 186 E CA 0.530 56.928 56.400 -0.005 0.000 0.811 186 E CB -0.225 29.450 29.700 -0.043 0.000 0.746 186 E HN 0.597 nan 8.360 nan 0.000 0.466 187 H N -0.484 118.548 119.070 -0.064 0.000 2.333 187 H HA -0.152 4.402 4.556 -0.003 0.000 0.302 187 H C 2.086 177.396 175.328 -0.030 0.000 1.075 187 H CA 1.386 57.380 56.048 -0.091 0.000 1.348 187 H CB -0.027 29.690 29.762 -0.075 0.000 1.393 187 H HN 0.194 nan 8.280 nan 0.000 0.509 188 Y N 1.402 121.641 120.300 -0.102 0.000 2.193 188 Y HA -0.233 4.314 4.550 -0.004 0.000 0.285 188 Y C 2.363 178.181 175.900 -0.136 0.000 1.166 188 Y CA 1.840 59.864 58.100 -0.127 0.000 1.181 188 Y CB -0.497 37.930 38.460 -0.055 0.000 0.976 188 Y HN 0.156 nan 8.280 nan 0.000 0.520 189 I N -0.696 119.817 120.570 -0.096 0.000 2.286 189 I HA -0.296 3.872 4.170 -0.003 0.000 0.245 189 I C 2.470 178.471 176.117 -0.193 0.000 1.104 189 I CA 0.935 62.138 61.300 -0.161 0.000 1.397 189 I CB -0.467 37.503 38.000 -0.050 0.000 1.072 189 I HN 0.244 nan 8.210 nan 0.000 0.417 190 L N 0.563 121.677 121.223 -0.182 0.000 1.971 190 L HA -0.278 4.060 4.340 -0.003 0.000 0.215 190 L C 2.733 179.512 176.870 -0.151 0.000 1.072 190 L CA 1.539 56.289 54.840 -0.151 0.000 0.758 190 L CB -0.488 41.418 42.059 -0.255 0.000 0.889 190 L HN 0.204 nan 8.230 nan 0.000 0.433 191 K N -0.734 119.498 120.400 -0.280 0.000 2.057 191 K HA -0.113 4.205 4.320 -0.003 0.000 0.207 191 K C 2.023 178.470 176.600 -0.254 0.000 1.049 191 K CA 1.713 57.844 56.287 -0.260 0.000 0.931 191 K CB -0.848 31.419 32.500 -0.387 0.000 0.714 191 K HN 0.333 nan 8.250 nan 0.000 0.440 192 T N 1.797 116.122 114.554 -0.381 0.000 2.851 192 T HA 0.052 4.400 4.350 -0.003 0.000 0.262 192 T C 1.868 176.434 174.700 -0.223 0.000 1.043 192 T CA 0.710 62.579 62.100 -0.386 0.000 1.140 192 T CB -0.014 68.430 68.868 -0.706 0.000 0.872 192 T HN 0.075 nan 8.240 nan 0.000 0.446 193 L N 0.466 121.579 121.223 -0.184 0.000 2.492 193 L HA 0.226 4.564 4.340 -0.003 0.000 0.223 193 L C 1.755 178.585 176.870 -0.066 0.000 1.132 193 L CA 0.349 55.124 54.840 -0.108 0.000 0.850 193 L CB -0.661 41.345 42.059 -0.088 0.000 0.966 193 L HN 0.472 nan 8.230 nan 0.000 0.454 194 G N 1.624 110.383 108.800 -0.069 0.000 2.246 194 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.273 194 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.273 194 G C 0.008 174.913 174.900 0.008 0.000 1.055 194 G CA -0.144 44.938 45.100 -0.031 0.000 0.851 194 G HN 0.288 nan 8.290 nan 0.000 0.500 195 I N 0.033 120.622 120.570 0.032 0.000 2.533 195 I HA 0.255 4.423 4.170 -0.003 0.000 0.284 195 I C 0.865 177.026 176.117 0.074 0.000 1.109 195 I CA -0.431 60.907 61.300 0.063 0.000 1.412 195 I CB 0.847 38.907 38.000 0.100 0.000 1.396 195 I HN 0.121 nan 8.210 nan 0.000 0.543 196 K N 7.416 127.766 120.400 -0.083 0.000 2.451 196 K HA 0.166 4.484 4.320 -0.003 0.000 0.280 196 K C -1.140 175.392 176.600 -0.114 0.000 1.020 196 K CA 0.329 56.402 56.287 -0.356 0.000 1.008 196 K CB 0.149 32.093 32.500 -0.925 0.000 0.917 196 K HN 0.499 nan 8.250 nan 0.000 0.478 197 Y N 1.280 121.396 120.300 -0.306 0.000 2.562 197 Y HA 0.625 5.172 4.550 -0.004 0.000 0.345 197 Y C -1.326 174.300 175.900 -0.457 0.000 1.045 197 Y CA -1.538 56.480 58.100 -0.137 0.000 1.028 197 Y CB 1.100 39.574 38.460 0.023 0.000 1.297 197 Y HN 0.313 nan 8.280 nan 0.000 0.463 198 F N 2.351 122.407 119.950 0.177 0.000 2.451 198 F HA 0.450 4.975 4.527 -0.003 0.000 0.367 198 F C 0.473 176.390 175.800 0.194 0.000 1.100 198 F CA -0.750 57.318 58.000 0.112 0.000 1.171 198 F CB 1.240 40.269 39.000 0.048 0.000 1.405 198 F HN 0.714 nan 8.300 nan 0.000 0.482 199 S N 2.164 118.093 115.700 0.382 0.000 2.596 199 S HA 0.121 4.589 4.470 -0.003 0.000 0.260 199 S C 1.576 176.277 174.600 0.169 0.000 1.336 199 S CA -0.736 57.601 58.200 0.228 0.000 0.993 199 S CB 0.757 64.060 63.200 0.171 0.000 0.923 199 S HN 0.501 nan 8.310 nan 0.000 0.567 200 M N 1.150 120.809 119.600 0.098 0.000 2.195 200 M HA -0.094 4.384 4.480 -0.003 0.000 0.260 200 M C 2.220 178.569 176.300 0.081 0.000 1.066 200 M CA 1.668 57.014 55.300 0.077 0.000 1.089 200 M CB -2.491 30.135 32.600 0.044 0.000 1.377 200 M HN 0.860 nan 8.290 nan 0.000 0.411 201 T N 0.471 115.075 114.554 0.084 0.000 2.635 201 T HA -0.178 4.170 4.350 -0.003 0.000 0.267 201 T C 1.728 176.481 174.700 0.090 0.000 1.040 201 T CA 1.806 63.952 62.100 0.076 0.000 1.156 201 T CB -0.141 68.772 68.868 0.076 0.000 0.863 201 T HN 0.329 nan 8.240 nan 0.000 0.430 202 E N 0.564 120.841 120.200 0.127 0.000 2.077 202 E HA -0.058 4.290 4.350 -0.003 0.000 0.193 202 E C 2.363 179.057 176.600 0.156 0.000 0.989 202 E CA 0.578 57.074 56.400 0.159 0.000 0.800 202 E CB -0.714 29.132 29.700 0.242 0.000 0.746 202 E HN 0.261 nan 8.360 nan 0.000 0.452 203 V N 1.803 121.804 119.914 0.145 0.000 2.332 203 V HA -0.293 3.825 4.120 -0.003 0.000 0.248 203 V C 1.549 177.670 176.094 0.045 0.000 1.055 203 V CA 2.116 64.462 62.300 0.078 0.000 1.038 203 V CB -0.556 31.308 31.823 0.068 0.000 0.651 203 V HN 0.230 nan 8.190 nan 0.000 0.450 204 D N -0.410 120.021 120.400 0.051 0.000 2.117 204 D HA -0.165 4.473 4.640 -0.003 0.000 0.197 204 D C 2.280 178.599 176.300 0.030 0.000 0.987 204 D CA 1.446 55.467 54.000 0.035 0.000 0.829 204 D CB -0.274 40.549 40.800 0.037 0.000 0.961 204 D HN 0.390 nan 8.370 nan 0.000 0.460 205 R N 0.364 120.891 120.500 0.044 0.000 2.062 205 R HA -0.024 4.314 4.340 -0.003 0.000 0.231 205 R C 2.285 178.604 176.300 0.031 0.000 1.136 205 R CA 0.917 57.040 56.100 0.039 0.000 0.948 205 R CB -0.179 30.150 30.300 0.049 0.000 0.845 205 R HN 0.168 nan 8.270 nan 0.000 0.430 206 L N -0.350 120.898 121.223 0.042 0.000 2.307 206 L HA 0.261 4.599 4.340 -0.003 0.000 0.211 206 L C 0.913 177.777 176.870 -0.011 0.000 1.099 206 L CA 0.352 55.207 54.840 0.025 0.000 0.816 206 L CB -0.169 41.920 42.059 0.049 0.000 0.952 206 L HN 0.558 nan 8.230 nan 0.000 0.455 207 G N 0.465 109.253 108.800 -0.020 0.000 2.705 207 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.686 207 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.686 207 G C -0.023 174.824 174.900 -0.088 0.000 1.285 207 G CA -0.176 44.891 45.100 -0.056 0.000 0.800 207 G HN 0.055 nan 8.290 nan 0.000 0.611 208 I N 1.868 122.362 120.570 -0.127 0.000 2.676 208 I HA 0.189 4.357 4.170 -0.003 0.000 0.259 208 I C 2.473 178.516 176.117 -0.123 0.000 1.194 208 I CA 2.528 63.761 61.300 -0.112 0.000 1.473 208 I CB -0.437 37.514 38.000 -0.082 0.000 1.096 208 I HN 0.905 nan 8.210 nan 0.000 0.443 209 G N 0.263 108.908 108.800 -0.259 0.000 2.446 209 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.217 209 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.217 209 G C 1.749 176.640 174.900 -0.014 0.000 1.168 209 G CA 0.730 45.737 45.100 -0.156 0.000 0.771 209 G HN 0.200 nan 8.290 nan 0.000 0.551 210 K N 0.402 120.766 120.400 -0.060 0.000 2.217 210 K HA 0.108 4.426 4.320 -0.003 0.000 0.202 210 K C 2.562 179.082 176.600 -0.132 0.000 1.051 210 K CA 0.317 56.573 56.287 -0.051 0.000 0.952 210 K CB -0.687 31.797 32.500 -0.027 0.000 0.736 210 K HN 0.215 nan 8.250 nan 0.000 0.453 211 V N 0.789 120.573 119.914 -0.217 0.000 2.407 211 V HA -0.232 3.886 4.120 -0.003 0.000 0.248 211 V C 2.255 178.047 176.094 -0.503 0.000 1.055 211 V CA 1.350 63.312 62.300 -0.564 0.000 1.049 211 V CB -0.363 31.182 31.823 -0.462 0.000 0.662 211 V HN 0.260 nan 8.190 nan 0.000 0.455 212 M N -0.866 118.632 119.600 -0.169 0.000 2.236 212 M HA -0.044 4.434 4.480 -0.003 0.000 0.266 212 M C 2.109 178.373 176.300 -0.061 0.000 1.070 212 M CA 1.227 56.477 55.300 -0.084 0.000 1.137 212 M CB -1.107 31.522 32.600 0.049 0.000 1.378 212 M HN 0.436 nan 8.290 nan 0.000 0.426 213 E N 0.514 120.698 120.200 -0.028 0.000 2.058 213 E HA -0.217 4.131 4.350 -0.003 0.000 0.194 213 E C 1.719 178.323 176.600 0.007 0.000 0.997 213 E CA 1.439 57.839 56.400 -0.001 0.000 0.801 213 E CB 0.138 29.847 29.700 0.015 0.000 0.746 213 E HN 0.557 nan 8.360 nan 0.000 0.450 214 E N -0.473 119.714 120.200 -0.022 0.000 2.072 214 E HA -0.111 4.237 4.350 -0.003 0.000 0.190 214 E C 2.161 178.848 176.600 0.144 0.000 0.982 214 E CA 1.386 57.835 56.400 0.082 0.000 0.803 214 E CB -0.036 29.758 29.700 0.157 0.000 0.755 214 E HN 0.237 nan 8.360 nan 0.000 0.453 215 T N 1.900 116.444 114.554 -0.018 0.000 2.684 215 T HA -0.148 4.200 4.350 -0.003 0.000 0.267 215 T C 1.971 176.764 174.700 0.154 0.000 1.036 215 T CA 0.972 63.148 62.100 0.126 0.000 1.148 215 T CB -0.193 68.671 68.868 -0.008 0.000 0.863 215 T HN 0.090 nan 8.240 nan 0.000 0.436 216 L N 0.794 122.060 121.223 0.070 0.000 2.156 216 L HA -0.030 4.308 4.340 -0.003 0.000 0.208 216 L C 2.876 179.789 176.870 0.072 0.000 1.095 216 L CA 1.001 55.876 54.840 0.058 0.000 0.770 216 L CB -0.550 41.514 42.059 0.009 0.000 0.914 216 L HN 0.311 nan 8.230 nan 0.000 0.439 217 S N -0.419 115.332 115.700 0.086 0.000 2.368 217 S HA -0.266 4.202 4.470 -0.003 0.000 0.224 217 S C 2.108 176.777 174.600 0.117 0.000 1.029 217 S CA 1.024 59.273 58.200 0.081 0.000 0.988 217 S CB -0.378 62.869 63.200 0.079 0.000 0.838 217 S HN 0.504 nan 8.310 nan 0.000 0.462 218 Y N 1.156 121.488 120.300 0.052 0.000 2.293 218 Y HA 0.105 4.653 4.550 -0.003 0.000 0.291 218 Y C 1.864 177.784 175.900 0.034 0.000 1.137 218 Y CA 1.571 59.701 58.100 0.050 0.000 1.202 218 Y CB -0.122 38.388 38.460 0.083 0.000 0.990 218 Y HN 0.272 nan 8.280 nan 0.000 0.537 219 L N -0.701 120.616 121.223 0.157 0.000 2.249 219 L HA -0.030 4.308 4.340 -0.003 0.000 0.207 219 L C 1.347 178.211 176.870 -0.011 0.000 1.090 219 L CA 0.630 55.503 54.840 0.055 0.000 0.802 219 L CB 0.039 42.167 42.059 0.115 0.000 0.947 219 L HN 0.241 nan 8.230 nan 0.000 0.453 220 L N -1.833 119.391 121.223 0.002 0.000 2.858 220 L HA 0.277 4.615 4.340 -0.003 0.000 0.251 220 L C 1.982 178.838 176.870 -0.023 0.000 1.149 220 L CA -0.096 54.735 54.840 -0.014 0.000 0.955 220 L CB -0.196 41.858 42.059 -0.007 0.000 1.289 220 L HN 0.118 nan 8.230 nan 0.000 0.542 221 G N 0.928 109.711 108.800 -0.029 0.000 2.982 221 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.193 221 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.193 221 G C 1.338 176.215 174.900 -0.038 0.000 1.431 221 G CA 0.693 45.774 45.100 -0.032 0.000 0.787 221 G HN 0.190 nan 8.290 nan 0.000 0.720 222 R N 0.665 121.133 120.500 -0.053 0.000 2.259 222 R HA -0.209 4.129 4.340 -0.003 0.000 0.247 222 R C 0.525 176.804 176.300 -0.035 0.000 1.114 222 R CA 2.359 58.431 56.100 -0.048 0.000 0.926 222 R CB -0.660 29.602 30.300 -0.064 0.000 0.937 222 R HN 0.689 nan 8.270 nan 0.000 0.434 223 K N -0.122 120.256 120.400 -0.036 0.000 2.546 223 K HA 0.366 4.684 4.320 -0.003 0.000 0.264 223 K C -1.333 175.253 176.600 -0.024 0.000 0.937 223 K CA -0.992 55.280 56.287 -0.025 0.000 0.833 223 K CB 1.796 34.283 32.500 -0.021 0.000 1.378 223 K HN -0.294 nan 8.250 nan 0.000 0.432 224 K N 1.309 121.698 120.400 -0.019 0.000 2.527 224 K HA 0.015 4.333 4.320 -0.003 0.000 0.278 224 K C -0.561 176.030 176.600 -0.014 0.000 0.981 224 K CA 0.757 57.033 56.287 -0.018 0.000 1.009 224 K CB 0.311 32.800 32.500 -0.018 0.000 0.895 224 K HN 0.739 nan 8.250 nan 0.000 0.493 225 R N 1.854 122.345 120.500 -0.015 0.000 2.712 225 R HA 0.445 4.783 4.340 -0.003 0.000 0.272 225 R C -3.041 173.246 176.300 -0.022 0.000 1.032 225 R CA -1.977 54.117 56.100 -0.010 0.000 0.874 225 R CB -0.345 29.950 30.300 -0.009 0.000 1.256 225 R HN 0.248 nan 8.270 nan 0.000 0.468 226 P HA 0.184 nan 4.420 nan 0.000 0.267 226 P C -0.646 176.636 177.300 -0.030 0.000 1.200 226 P CA 0.023 63.078 63.100 -0.076 0.000 0.772 226 P CB 0.436 32.018 31.700 -0.195 0.000 0.855 227 I N 1.929 122.509 120.570 0.015 0.000 2.433 227 I HA 0.275 4.443 4.170 -0.003 0.000 0.292 227 I C 0.095 176.314 176.117 0.170 0.000 1.001 227 I CA -0.629 60.712 61.300 0.068 0.000 1.119 227 I CB 1.499 39.520 38.000 0.034 0.000 1.289 227 I HN 0.392 nan 8.210 nan 0.000 0.438 228 H N 6.185 125.338 119.070 0.137 0.000 2.623 228 H HA 0.427 4.981 4.556 -0.003 0.000 0.299 228 H C -1.129 174.291 175.328 0.154 0.000 1.052 228 H CA -0.736 55.444 56.048 0.221 0.000 1.231 228 H CB 1.105 31.038 29.762 0.285 0.000 1.389 228 H HN 0.403 nan 8.280 nan 0.000 0.469 229 L N 4.634 125.856 121.223 -0.001 0.000 2.261 229 L HA 0.347 4.685 4.340 -0.003 0.000 0.289 229 L C -0.502 176.398 176.870 0.051 0.000 1.059 229 L CA 0.165 55.042 54.840 0.061 0.000 0.816 229 L CB 1.019 43.089 42.059 0.018 0.000 1.191 229 L HN 0.502 nan 8.230 nan 0.000 0.431 230 S N 5.463 121.254 115.700 0.153 0.000 2.410 230 S HA 0.444 4.912 4.470 -0.003 0.000 0.304 230 S C -0.853 173.688 174.600 -0.099 0.000 1.095 230 S CA -0.381 57.831 58.200 0.020 0.000 1.089 230 S CB -0.182 62.902 63.200 -0.194 0.000 0.968 230 S HN 0.454 nan 8.310 nan 0.000 0.480 231 F N 4.489 124.316 119.950 -0.205 0.000 2.388 231 F HA 0.379 4.904 4.527 -0.003 0.000 0.358 231 F C -0.072 175.550 175.800 -0.297 0.000 1.122 231 F CA -1.164 56.717 58.000 -0.199 0.000 1.056 231 F CB 0.986 39.909 39.000 -0.128 0.000 1.155 231 F HN 0.393 nan 8.300 nan 0.000 0.461 232 D N 5.120 125.353 120.400 -0.278 0.000 2.347 232 D HA 0.100 4.738 4.640 -0.003 0.000 0.235 232 D C 1.318 177.611 176.300 -0.012 0.000 1.149 232 D CA -0.137 53.746 54.000 -0.195 0.000 0.850 232 D CB 1.506 42.249 40.800 -0.096 0.000 1.061 232 D HN 0.459 nan 8.370 nan 0.000 0.487 233 V N 2.160 122.187 119.914 0.187 0.000 2.660 233 V HA -0.243 3.875 4.120 -0.003 0.000 0.257 233 V C 1.363 177.548 176.094 0.152 0.000 1.088 233 V CA 2.015 64.479 62.300 0.274 0.000 1.106 233 V CB -0.760 31.190 31.823 0.211 0.000 0.686 233 V HN 0.557 nan 8.190 nan 0.000 0.481 234 D N 1.238 121.698 120.400 0.100 0.000 2.392 234 D HA 0.035 4.673 4.640 -0.003 0.000 0.228 234 D C 1.942 178.244 176.300 0.002 0.000 1.003 234 D CA 1.075 55.128 54.000 0.090 0.000 0.917 234 D CB -0.594 40.298 40.800 0.153 0.000 0.890 234 D HN 0.490 nan 8.370 nan 0.000 0.532 235 G N 0.109 108.866 108.800 -0.071 0.000 2.421 235 G HA2 0.015 3.973 3.960 -0.003 0.000 0.217 235 G HA3 0.015 3.973 3.960 -0.003 0.000 0.217 235 G C 0.817 175.685 174.900 -0.053 0.000 1.143 235 G CA 0.044 45.060 45.100 -0.139 0.000 0.784 235 G HN 0.296 nan 8.290 nan 0.000 0.541 236 L N 0.488 121.730 121.223 0.033 0.000 2.399 236 L HA 0.306 4.644 4.340 -0.003 0.000 0.266 236 L C -0.028 176.952 176.870 0.184 0.000 1.114 236 L CA -0.950 53.963 54.840 0.122 0.000 0.804 236 L CB 0.964 43.139 42.059 0.194 0.000 1.146 236 L HN -0.018 nan 8.230 nan 0.000 0.451 237 D N 2.334 122.899 120.400 0.275 0.000 2.455 237 D HA 0.040 4.678 4.640 -0.003 0.000 0.241 237 D C -1.557 174.894 176.300 0.250 0.000 1.138 237 D CA -1.049 53.112 54.000 0.269 0.000 0.877 237 D CB 1.006 42.012 40.800 0.343 0.000 1.187 237 D HN 0.233 nan 8.370 nan 0.000 0.451 238 P HA -0.119 nan 4.420 nan 0.000 0.236 238 P C 0.666 177.981 177.300 0.025 0.000 1.172 238 P CA 0.640 63.796 63.100 0.095 0.000 0.759 238 P CB -0.141 31.600 31.700 0.067 0.000 0.843 239 S N -2.424 113.240 115.700 -0.060 0.000 2.561 239 S HA 0.024 4.492 4.470 -0.003 0.000 0.225 239 S C 1.322 175.606 174.600 -0.527 0.000 0.977 239 S CA 0.357 58.373 58.200 -0.306 0.000 0.926 239 S CB -1.048 61.899 63.200 -0.422 0.000 0.769 239 S HN 0.048 nan 8.310 nan 0.000 0.533 240 F N 2.023 122.021 119.950 0.079 0.000 2.637 240 F HA 0.261 4.786 4.527 -0.003 0.000 0.284 240 F C 1.252 177.119 175.800 0.112 0.000 1.105 240 F CA 0.375 58.441 58.000 0.111 0.000 1.356 240 F CB 0.260 39.374 39.000 0.190 0.000 1.096 240 F HN 0.274 nan 8.300 nan 0.000 0.616 241 T N -1.711 113.004 114.554 0.268 0.000 3.585 241 T HA 0.281 4.630 4.350 -0.003 0.000 0.252 241 T C -2.185 172.593 174.700 0.131 0.000 1.382 241 T CA -1.683 60.531 62.100 0.191 0.000 1.584 241 T CB 0.749 69.740 68.868 0.207 0.000 0.892 241 T HN -0.160 nan 8.240 nan 0.000 0.671 242 P HA 0.063 nan 4.420 nan 0.000 0.217 242 P C 0.910 178.251 177.300 0.068 0.000 1.151 242 P CA 0.540 63.679 63.100 0.065 0.000 0.828 242 P CB -0.146 31.574 31.700 0.034 0.000 0.788 243 A N 0.075 122.936 122.820 0.068 0.000 3.052 243 A HA 0.300 4.618 4.320 -0.003 0.000 0.266 243 A C 0.324 177.953 177.584 0.074 0.000 1.855 243 A CA 0.559 52.633 52.037 0.062 0.000 1.473 243 A CB -1.474 17.559 19.000 0.054 0.000 1.038 243 A HN 0.187 nan 8.150 nan 0.000 0.619 244 T N -0.840 113.764 114.554 0.082 0.000 2.923 244 T HA 0.494 4.842 4.350 -0.003 0.000 0.311 244 T C 1.330 176.091 174.700 0.102 0.000 1.183 244 T CA 0.229 62.388 62.100 0.099 0.000 1.020 244 T CB 1.316 70.256 68.868 0.119 0.000 1.165 244 T HN 0.536 nan 8.240 nan 0.000 0.482 245 G N 1.431 110.299 108.800 0.113 0.000 2.432 245 G HA2 0.044 4.002 3.960 -0.003 0.000 0.219 245 G HA3 0.044 4.002 3.960 -0.003 0.000 0.219 245 G C 0.647 175.626 174.900 0.131 0.000 1.135 245 G CA 1.311 46.477 45.100 0.109 0.000 0.767 245 G HN 1.025 nan 8.290 nan 0.000 0.550 246 T N -0.547 114.111 114.554 0.174 0.000 3.226 246 T HA 0.570 4.918 4.350 -0.003 0.000 0.378 246 T C -3.177 171.659 174.700 0.227 0.000 1.380 246 T CA -1.880 60.326 62.100 0.177 0.000 1.396 246 T CB 2.684 71.630 68.868 0.129 0.000 1.044 246 T HN -0.055 nan 8.240 nan 0.000 0.586 247 P HA 0.548 nan 4.420 nan 0.000 0.278 247 P C -0.741 176.635 177.300 0.126 0.000 1.238 247 P CA -0.563 62.617 63.100 0.134 0.000 0.794 247 P CB 1.376 33.134 31.700 0.097 0.000 0.955 248 V N 3.067 123.039 119.914 0.095 0.000 2.623 248 V HA 0.226 4.344 4.120 -0.003 0.000 0.304 248 V C 0.527 176.651 176.094 0.050 0.000 1.054 248 V CA -0.971 61.371 62.300 0.071 0.000 0.882 248 V CB 2.051 33.901 31.823 0.045 0.000 1.002 248 V HN 0.500 nan 8.190 nan 0.000 0.424 249 V N 1.812 121.754 119.914 0.046 0.000 3.096 249 V HA 0.784 4.902 4.120 -0.003 0.000 0.306 249 V C 1.157 177.275 176.094 0.041 0.000 1.088 249 V CA 0.660 62.986 62.300 0.044 0.000 1.129 249 V CB 0.628 32.472 31.823 0.034 0.000 1.014 249 V HN 1.982 nan 8.190 nan 0.000 0.486 250 G N 1.380 110.210 108.800 0.051 0.000 2.165 250 G HA2 -0.004 3.954 3.960 -0.003 0.000 0.226 250 G HA3 -0.004 3.954 3.960 -0.003 0.000 0.226 250 G C 0.440 175.373 174.900 0.054 0.000 1.035 250 G CA 0.051 45.181 45.100 0.049 0.000 0.744 250 G HN 1.801 nan 8.290 nan 0.000 0.501 251 G N -1.057 107.789 108.800 0.077 0.000 2.621 251 G HA2 0.606 4.564 3.960 -0.003 0.000 0.271 251 G HA3 0.606 4.564 3.960 -0.003 0.000 0.271 251 G C 0.559 175.508 174.900 0.083 0.000 1.236 251 G CA -0.860 44.288 45.100 0.080 0.000 0.958 251 G HN 0.706 nan 8.290 nan 0.000 0.512 252 L N 0.534 121.790 121.223 0.055 0.000 2.426 252 L HA 0.251 4.589 4.340 -0.003 0.000 0.271 252 L C 1.594 178.472 176.870 0.014 0.000 1.169 252 L CA -0.550 54.307 54.840 0.030 0.000 0.836 252 L CB 0.779 42.839 42.059 0.002 0.000 1.112 252 L HN 0.743 nan 8.230 nan 0.000 0.465 253 T N -1.286 113.242 114.554 -0.043 0.000 2.754 253 T HA 0.014 4.362 4.350 -0.003 0.000 0.286 253 T C 0.916 175.309 174.700 -0.511 0.000 0.997 253 T CA -0.104 61.858 62.100 -0.229 0.000 0.982 253 T CB 0.481 69.300 68.868 -0.080 0.000 1.027 253 T HN 0.518 nan 8.240 nan 0.000 0.529 254 Y N 0.963 120.491 120.300 -1.287 0.000 2.145 254 Y HA -0.034 4.514 4.550 -0.003 0.000 0.286 254 Y C 2.900 178.604 175.900 -0.326 0.000 1.145 254 Y CA 1.482 59.071 58.100 -0.852 0.000 1.148 254 Y CB -0.203 37.744 38.460 -0.856 0.000 0.981 254 Y HN 0.598 nan 8.280 nan 0.000 0.507 255 R N 0.226 120.674 120.500 -0.086 0.000 2.091 255 R HA -0.188 4.150 4.340 -0.003 0.000 0.238 255 R C 2.167 178.439 176.300 -0.046 0.000 1.136 255 R CA 2.025 58.110 56.100 -0.024 0.000 0.959 255 R CB -0.275 30.041 30.300 0.026 0.000 0.856 255 R HN 0.504 nan 8.270 nan 0.000 0.437 256 E N -0.873 119.292 120.200 -0.060 0.000 2.208 256 E HA -0.092 4.256 4.350 -0.003 0.000 0.193 256 E C 1.989 178.608 176.600 0.030 0.000 0.988 256 E CA 0.891 57.293 56.400 0.003 0.000 0.828 256 E CB -0.028 29.664 29.700 -0.013 0.000 0.763 256 E HN 0.493 nan 8.360 nan 0.000 0.478 257 G N 1.161 109.933 108.800 -0.047 0.000 2.402 257 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.216 257 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.216 257 G C 1.560 176.407 174.900 -0.088 0.000 1.162 257 G CA 0.252 45.351 45.100 -0.001 0.000 0.777 257 G HN 0.080 nan 8.290 nan 0.000 0.539 258 L N -1.103 120.002 121.223 -0.196 0.000 2.109 258 L HA 0.008 4.346 4.340 -0.003 0.000 0.207 258 L C 2.569 179.403 176.870 -0.059 0.000 1.086 258 L CA 0.904 55.635 54.840 -0.182 0.000 0.760 258 L CB -0.438 41.493 42.059 -0.213 0.000 0.910 258 L HN 0.264 nan 8.230 nan 0.000 0.437 259 Y N 0.888 121.130 120.300 -0.096 0.000 2.200 259 Y HA -0.191 4.357 4.550 -0.003 0.000 0.290 259 Y C 2.411 178.284 175.900 -0.044 0.000 1.137 259 Y CA 1.248 59.312 58.100 -0.060 0.000 1.163 259 Y CB -0.079 38.350 38.460 -0.052 0.000 0.988 259 Y HN -0.019 nan 8.280 nan 0.000 0.518 260 I N -0.259 120.307 120.570 -0.006 0.000 2.118 260 I HA -0.394 3.774 4.170 -0.003 0.000 0.241 260 I C 2.390 178.439 176.117 -0.113 0.000 1.070 260 I CA 2.247 63.525 61.300 -0.037 0.000 1.327 260 I CB -0.743 37.305 38.000 0.080 0.000 1.034 260 I HN 0.369 nan 8.210 nan 0.000 0.405 261 T N -2.140 112.359 114.554 -0.092 0.000 2.851 261 T HA -0.098 4.250 4.350 -0.003 0.000 0.262 261 T C 1.664 176.277 174.700 -0.145 0.000 1.043 261 T CA 0.837 62.865 62.100 -0.120 0.000 1.140 261 T CB -0.450 68.322 68.868 -0.161 0.000 0.872 261 T HN 0.342 nan 8.240 nan 0.000 0.446 262 E N 1.019 121.114 120.200 -0.176 0.000 2.070 262 E HA -0.176 4.172 4.350 -0.003 0.000 0.197 262 E C 2.488 178.994 176.600 -0.158 0.000 1.004 262 E CA 1.349 57.660 56.400 -0.150 0.000 0.805 262 E CB -0.055 29.540 29.700 -0.176 0.000 0.744 262 E HN 0.502 nan 8.360 nan 0.000 0.451 263 E N 0.245 120.249 120.200 -0.327 0.000 2.152 263 E HA -0.125 4.223 4.350 -0.003 0.000 0.192 263 E C 2.147 178.647 176.600 -0.166 0.000 0.983 263 E CA 0.680 56.905 56.400 -0.291 0.000 0.818 263 E CB -0.065 29.377 29.700 -0.430 0.000 0.758 263 E HN 0.394 nan 8.360 nan 0.000 0.467 264 I N 0.354 120.842 120.570 -0.136 0.000 2.439 264 I HA -0.250 3.918 4.170 -0.003 0.000 0.251 264 I C 2.443 178.501 176.117 -0.099 0.000 1.139 264 I CA 0.743 61.982 61.300 -0.101 0.000 1.438 264 I CB -0.325 37.627 38.000 -0.080 0.000 1.085 264 I HN 0.037 nan 8.210 nan 0.000 0.427 265 Y N 2.278 122.462 120.300 -0.193 0.000 2.207 265 Y HA -0.269 4.279 4.550 -0.003 0.000 0.287 265 Y C 2.287 178.109 175.900 -0.129 0.000 1.156 265 Y CA 1.682 59.672 58.100 -0.184 0.000 1.182 265 Y CB -0.209 38.141 38.460 -0.183 0.000 0.979 265 Y HN -0.055 nan 8.280 nan 0.000 0.521 266 K N -0.391 119.854 120.400 -0.258 0.000 2.288 266 K HA -0.078 4.240 4.320 -0.003 0.000 0.201 266 K C 2.115 178.537 176.600 -0.297 0.000 1.048 266 K CA 1.288 57.368 56.287 -0.345 0.000 0.956 266 K CB -0.258 32.161 32.500 -0.133 0.000 0.746 266 K HN 0.564 nan 8.250 nan 0.000 0.461 267 T N -2.536 111.884 114.554 -0.223 0.000 2.929 267 T HA -0.082 4.266 4.350 -0.003 0.000 0.271 267 T C 1.651 176.239 174.700 -0.187 0.000 1.085 267 T CA 1.130 63.132 62.100 -0.164 0.000 1.125 267 T CB -0.513 68.287 68.868 -0.113 0.000 0.874 267 T HN 0.332 nan 8.240 nan 0.000 0.494 268 G N 0.974 109.607 108.800 -0.278 0.000 2.175 268 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.265 268 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.265 268 G C 0.552 175.371 174.900 -0.135 0.000 0.979 268 G CA 0.552 45.511 45.100 -0.235 0.000 0.663 268 G HN 0.616 nan 8.290 nan 0.000 0.533 269 L N -0.467 120.688 121.223 -0.114 0.000 2.766 269 L HA 0.442 4.780 4.340 -0.003 0.000 0.242 269 L C 1.146 177.981 176.870 -0.058 0.000 1.136 269 L CA -0.676 54.120 54.840 -0.072 0.000 0.933 269 L CB 0.401 42.426 42.059 -0.055 0.000 1.241 269 L HN 0.242 nan 8.230 nan 0.000 0.522 270 L N -0.253 120.924 121.223 -0.077 0.000 2.628 270 L HA -0.087 4.251 4.340 -0.003 0.000 0.274 270 L C 1.141 177.996 176.870 -0.026 0.000 1.209 270 L CA 0.973 55.771 54.840 -0.070 0.000 0.930 270 L CB 0.902 42.872 42.059 -0.149 0.000 1.183 270 L HN 0.013 nan 8.230 nan 0.000 0.492 271 S N 2.316 118.030 115.700 0.023 0.000 2.731 271 S HA 0.499 4.967 4.470 -0.003 0.000 0.244 271 S C 0.369 174.934 174.600 -0.059 0.000 1.084 271 S CA 0.333 58.574 58.200 0.069 0.000 0.877 271 S CB 0.197 63.527 63.200 0.217 0.000 0.798 271 S HN 0.882 nan 8.310 nan 0.000 0.496 272 G N 1.061 109.812 108.800 -0.081 0.000 2.696 272 G HA2 0.625 4.583 3.960 -0.003 0.000 0.295 272 G HA3 0.625 4.583 3.960 -0.003 0.000 0.295 272 G C -2.132 172.500 174.900 -0.447 0.000 1.398 272 G CA -0.520 44.343 45.100 -0.393 0.000 0.920 272 G HN 0.408 nan 8.290 nan 0.000 0.492 273 L N 0.519 121.542 121.223 -0.333 0.000 2.505 273 L HA 0.651 4.989 4.340 -0.003 0.000 0.266 273 L C -1.761 175.036 176.870 -0.122 0.000 0.954 273 L CA -0.711 53.981 54.840 -0.246 0.000 0.852 273 L CB 2.401 44.393 42.059 -0.111 0.000 1.282 273 L HN 0.382 nan 8.230 nan 0.000 0.403 274 D N 6.328 126.684 120.400 -0.073 0.000 2.233 274 D HA 0.461 5.099 4.640 -0.003 0.000 0.240 274 D C -0.474 175.828 176.300 0.002 0.000 1.074 274 D CA 0.023 54.034 54.000 0.017 0.000 0.838 274 D CB 2.330 43.192 40.800 0.104 0.000 1.124 274 D HN 0.329 nan 8.370 nan 0.000 0.475 275 I N 3.389 123.956 120.570 -0.004 0.000 2.388 275 I HA 0.268 4.436 4.170 -0.003 0.000 0.281 275 I C -0.157 175.953 176.117 -0.012 0.000 1.046 275 I CA -0.470 60.821 61.300 -0.014 0.000 1.187 275 I CB 0.184 38.163 38.000 -0.036 0.000 1.351 275 I HN 0.147 nan 8.210 nan 0.000 0.472 276 M N 4.097 123.665 119.600 -0.054 0.000 2.716 276 M HA 0.458 4.936 4.480 -0.003 0.000 0.307 276 M C 0.807 177.091 176.300 -0.026 0.000 1.223 276 M CA -0.450 54.799 55.300 -0.086 0.000 0.871 276 M CB 1.254 33.648 32.600 -0.343 0.000 1.739 276 M HN 0.359 nan 8.290 nan 0.000 0.475 277 E N -1.206 119.014 120.200 0.033 0.000 3.170 277 E HA -0.130 4.218 4.350 -0.003 0.000 0.284 277 E C -0.651 176.002 176.600 0.087 0.000 0.967 277 E CA 0.349 56.802 56.400 0.089 0.000 0.919 277 E CB -2.216 27.555 29.700 0.119 0.000 1.469 277 E HN 0.536 nan 8.360 nan 0.000 0.444 278 V N 1.953 121.910 119.914 0.071 0.000 2.529 278 V HA 0.115 4.233 4.120 -0.003 0.000 0.292 278 V C 0.793 176.925 176.094 0.064 0.000 1.028 278 V CA 0.218 62.560 62.300 0.070 0.000 1.074 278 V CB 0.995 32.853 31.823 0.058 0.000 0.958 278 V HN 0.172 nan 8.190 nan 0.000 0.481 279 N N 6.784 125.521 118.700 0.062 0.000 2.664 279 N HA 0.377 5.115 4.740 -0.003 0.000 0.257 279 N C -2.101 173.434 175.510 0.042 0.000 1.108 279 N CA -2.010 51.070 53.050 0.049 0.000 0.822 279 N CB 2.334 40.850 38.487 0.048 0.000 1.199 279 N HN 0.142 nan 8.380 nan 0.000 0.529 280 P HA -0.147 nan 4.420 nan 0.000 0.218 280 P C 1.382 178.698 177.300 0.026 0.000 1.148 280 P CA 1.201 64.320 63.100 0.031 0.000 0.822 280 P CB 0.256 31.972 31.700 0.027 0.000 0.784 281 S N -0.816 114.898 115.700 0.022 0.000 2.462 281 S HA -0.136 4.332 4.470 -0.003 0.000 0.243 281 S C 1.564 176.176 174.600 0.019 0.000 1.003 281 S CA 1.114 59.324 58.200 0.018 0.000 0.970 281 S CB -1.344 61.864 63.200 0.013 0.000 0.762 281 S HN 0.125 nan 8.310 nan 0.000 0.510 282 L N 0.865 122.103 121.223 0.026 0.000 2.607 282 L HA 0.353 4.691 4.340 -0.003 0.000 0.228 282 L C 1.494 178.381 176.870 0.028 0.000 1.123 282 L CA -0.134 54.722 54.840 0.028 0.000 0.890 282 L CB -0.721 41.360 42.059 0.036 0.000 1.103 282 L HN 0.365 nan 8.230 nan 0.000 0.468 283 G N 0.078 108.895 108.800 0.027 0.000 2.432 283 G HA2 0.019 3.977 3.960 -0.003 0.000 0.239 283 G HA3 0.019 3.977 3.960 -0.003 0.000 0.239 283 G C 0.603 175.513 174.900 0.017 0.000 1.291 283 G CA -0.164 44.950 45.100 0.024 0.000 0.863 283 G HN -0.012 nan 8.290 nan 0.000 0.560 284 K N -0.575 119.833 120.400 0.013 0.000 2.305 284 K HA 0.106 4.424 4.320 -0.003 0.000 0.199 284 K C 1.437 178.041 176.600 0.006 0.000 1.047 284 K CA 1.030 57.322 56.287 0.009 0.000 0.976 284 K CB 0.192 32.696 32.500 0.006 0.000 0.765 284 K HN 0.738 nan 8.250 nan 0.000 0.474 285 T N -4.638 109.920 114.554 0.006 0.000 2.900 285 T HA 0.367 4.715 4.350 -0.003 0.000 0.303 285 T C -2.491 172.212 174.700 0.005 0.000 1.142 285 T CA -1.965 60.137 62.100 0.003 0.000 1.007 285 T CB 1.872 70.740 68.868 -0.001 0.000 1.156 285 T HN -0.311 nan 8.240 nan 0.000 0.490 286 P HA -0.075 nan 4.420 nan 0.000 0.219 286 P C 1.409 178.713 177.300 0.006 0.000 1.146 286 P CA 0.652 63.756 63.100 0.006 0.000 0.808 286 P CB 0.201 31.904 31.700 0.004 0.000 0.779 287 E N 0.517 120.719 120.200 0.002 0.000 2.106 287 E HA -0.202 4.146 4.350 -0.003 0.000 0.192 287 E C 1.656 178.258 176.600 0.003 0.000 0.984 287 E CA 1.155 57.555 56.400 -0.000 0.000 0.806 287 E CB -0.205 29.490 29.700 -0.008 0.000 0.750 287 E HN 0.352 nan 8.360 nan 0.000 0.458 288 E N -0.037 120.166 120.200 0.004 0.000 2.265 288 E HA -0.116 4.232 4.350 -0.003 0.000 0.196 288 E C 2.152 178.766 176.600 0.025 0.000 0.996 288 E CA 0.739 57.145 56.400 0.010 0.000 0.832 288 E CB 0.207 29.912 29.700 0.010 0.000 0.756 288 E HN 0.107 nan 8.360 nan 0.000 0.491 289 V N 1.305 121.233 119.914 0.022 0.000 2.283 289 V HA -0.235 3.883 4.120 -0.003 0.000 0.243 289 V C 2.725 178.838 176.094 0.032 0.000 1.039 289 V CA 2.253 64.570 62.300 0.028 0.000 1.016 289 V CB -0.713 31.123 31.823 0.021 0.000 0.650 289 V HN 0.484 nan 8.190 nan 0.000 0.449 290 T N -1.329 113.241 114.554 0.026 0.000 2.867 290 T HA -0.231 4.117 4.350 -0.003 0.000 0.268 290 T C 1.963 176.687 174.700 0.041 0.000 1.057 290 T CA 1.377 63.493 62.100 0.028 0.000 1.136 290 T CB -0.367 68.512 68.868 0.018 0.000 0.874 290 T HN 0.368 nan 8.240 nan 0.000 0.466 291 R N 0.947 121.470 120.500 0.040 0.000 2.081 291 R HA -0.102 4.236 4.340 -0.003 0.000 0.235 291 R C 2.325 178.686 176.300 0.102 0.000 1.131 291 R CA 1.905 58.039 56.100 0.056 0.000 0.960 291 R CB -0.773 29.546 30.300 0.033 0.000 0.856 291 R HN 0.440 nan 8.270 nan 0.000 0.436 292 T N 0.395 115.003 114.554 0.089 0.000 2.732 292 T HA -0.062 4.286 4.350 -0.003 0.000 0.261 292 T C 1.873 176.628 174.700 0.092 0.000 1.040 292 T CA 1.322 63.486 62.100 0.107 0.000 1.145 292 T CB -0.154 68.766 68.868 0.086 0.000 0.866 292 T HN 0.017 nan 8.240 nan 0.000 0.427 293 V N 2.623 122.577 119.914 0.066 0.000 2.295 293 V HA -0.179 3.939 4.120 -0.003 0.000 0.246 293 V C 2.434 178.561 176.094 0.054 0.000 1.049 293 V CA 1.591 63.921 62.300 0.050 0.000 1.024 293 V CB -0.650 31.195 31.823 0.036 0.000 0.648 293 V HN 0.420 nan 8.190 nan 0.000 0.447 294 N N -0.113 118.627 118.700 0.067 0.000 2.166 294 N HA -0.133 4.605 4.740 -0.003 0.000 0.186 294 N C 1.890 177.476 175.510 0.126 0.000 1.019 294 N CA 1.823 54.920 53.050 0.079 0.000 0.856 294 N CB -0.586 37.946 38.487 0.076 0.000 0.993 294 N HN 0.443 nan 8.380 nan 0.000 0.426 295 T N 0.649 115.310 114.554 0.180 0.000 2.777 295 T HA -0.016 4.332 4.350 -0.003 0.000 0.266 295 T C 1.929 176.655 174.700 0.044 0.000 1.040 295 T CA 1.243 63.490 62.100 0.246 0.000 1.141 295 T CB -0.290 68.782 68.868 0.339 0.000 0.868 295 T HN 0.327 nan 8.240 nan 0.000 0.444 296 A N 0.879 123.713 122.820 0.024 0.000 1.902 296 A HA -0.061 4.257 4.320 -0.003 0.000 0.217 296 A C 2.560 180.089 177.584 -0.091 0.000 1.181 296 A CA 1.360 53.358 52.037 -0.066 0.000 0.623 296 A CB -1.006 17.983 19.000 -0.018 0.000 0.818 296 A HN 0.356 nan 8.150 nan 0.000 0.443 297 V N -0.199 119.696 119.914 -0.031 0.000 2.295 297 V HA -0.243 3.875 4.120 -0.003 0.000 0.246 297 V C 3.080 179.141 176.094 -0.054 0.000 1.049 297 V CA 1.897 64.178 62.300 -0.033 0.000 1.024 297 V CB -1.235 30.585 31.823 -0.004 0.000 0.648 297 V HN 0.626 nan 8.190 nan 0.000 0.447 298 A N 0.003 122.801 122.820 -0.037 0.000 1.917 298 A HA -0.233 4.085 4.320 -0.003 0.000 0.219 298 A C 2.085 179.566 177.584 -0.170 0.000 1.182 298 A CA 2.150 54.148 52.037 -0.066 0.000 0.633 298 A CB -0.599 18.391 19.000 -0.017 0.000 0.819 298 A HN 0.418 nan 8.150 nan 0.000 0.448 299 I N 0.095 120.514 120.570 -0.253 0.000 2.286 299 I HA -0.152 4.016 4.170 -0.003 0.000 0.248 299 I C 2.527 178.463 176.117 -0.302 0.000 1.115 299 I CA 1.900 62.973 61.300 -0.378 0.000 1.392 299 I CB -1.281 36.331 38.000 -0.647 0.000 1.065 299 I HN 0.281 nan 8.210 nan 0.000 0.418 300 T N 0.697 115.128 114.554 -0.205 0.000 2.770 300 T HA -0.053 4.295 4.350 -0.003 0.000 0.263 300 T C 2.097 176.821 174.700 0.040 0.000 1.039 300 T CA 0.910 62.967 62.100 -0.072 0.000 1.142 300 T CB -0.335 68.526 68.868 -0.011 0.000 0.868 300 T HN 0.204 nan 8.240 nan 0.000 0.435 301 L N 1.002 122.226 121.223 0.001 0.000 2.043 301 L HA -0.195 4.143 4.340 -0.003 0.000 0.212 301 L C 3.087 179.915 176.870 -0.070 0.000 1.075 301 L CA 1.477 56.320 54.840 0.005 0.000 0.752 301 L CB -0.835 41.202 42.059 -0.035 0.000 0.891 301 L HN 0.274 nan 8.230 nan 0.000 0.432 302 A N -0.775 121.961 122.820 -0.140 0.000 1.908 302 A HA -0.240 4.078 4.320 -0.003 0.000 0.218 302 A C 2.370 179.801 177.584 -0.255 0.000 1.181 302 A CA 1.891 53.807 52.037 -0.201 0.000 0.627 302 A CB -1.161 17.724 19.000 -0.192 0.000 0.818 302 A HN 0.569 nan 8.150 nan 0.000 0.445 303 C N -2.076 117.058 119.300 -0.276 0.000 2.409 303 C HA -0.038 4.420 4.460 -0.003 0.000 0.284 303 C C 1.197 175.783 174.990 -0.672 0.000 1.354 303 C CA 0.442 59.174 59.018 -0.477 0.000 1.787 303 C CB -1.607 25.741 27.740 -0.653 0.000 1.900 303 C HN 0.551 nan 8.230 nan 0.000 0.520 304 F N -0.039 119.796 119.950 -0.191 0.000 2.908 304 F HA 0.437 4.962 4.527 -0.003 0.000 0.328 304 F C 1.425 176.874 175.800 -0.585 0.000 1.211 304 F CA 0.497 58.376 58.000 -0.202 0.000 1.291 304 F CB -0.172 38.764 39.000 -0.105 0.000 0.962 304 F HN 0.222 nan 8.300 nan 0.000 0.505 305 G N 0.206 108.285 108.800 -1.203 0.000 2.176 305 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.232 305 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.232 305 G C -0.094 174.428 174.900 -0.630 0.000 0.986 305 G CA -0.547 43.581 45.100 -1.621 0.000 0.643 305 G HN 0.239 nan 8.290 nan 0.000 0.522 306 L N 1.627 122.630 121.223 -0.367 0.000 2.369 306 L HA 0.653 4.991 4.340 -0.003 0.000 0.279 306 L C 0.564 177.333 176.870 -0.169 0.000 1.108 306 L CA 0.823 55.542 54.840 -0.201 0.000 0.852 306 L CB 0.486 42.471 42.059 -0.123 0.000 1.169 306 L HN 0.583 nan 8.230 nan 0.000 0.452 307 A N 5.820 128.570 122.820 -0.118 0.000 2.303 307 A HA 0.470 4.788 4.320 -0.003 0.000 0.320 307 A C 1.018 178.583 177.584 -0.031 0.000 1.192 307 A CA -0.657 51.341 52.037 -0.066 0.000 0.821 307 A CB 0.768 19.745 19.000 -0.039 0.000 1.188 307 A HN 0.869 nan 8.150 nan 0.000 0.492 308 R N 1.154 121.647 120.500 -0.013 0.000 2.159 308 R HA -0.174 4.164 4.340 -0.003 0.000 0.237 308 R C 1.521 177.829 176.300 0.013 0.000 1.131 308 R CA 1.851 57.956 56.100 0.009 0.000 0.982 308 R CB 0.001 30.318 30.300 0.028 0.000 0.868 308 R HN 0.969 nan 8.270 nan 0.000 0.453 309 E N 0.129 120.338 120.200 0.014 0.000 2.347 309 E HA 0.043 4.391 4.350 -0.003 0.000 0.196 309 E C 0.647 177.253 176.600 0.010 0.000 1.008 309 E CA 0.526 56.936 56.400 0.017 0.000 0.852 309 E CB 0.211 29.926 29.700 0.025 0.000 0.783 309 E HN 0.247 nan 8.360 nan 0.000 0.505 310 G N -0.065 108.735 108.800 -0.000 0.000 2.423 310 G HA2 -0.044 3.914 3.960 -0.003 0.000 0.684 310 G HA3 -0.044 3.914 3.960 -0.003 0.000 0.684 310 G C -1.556 173.337 174.900 -0.012 0.000 1.309 310 G CA -0.521 44.575 45.100 -0.007 0.000 0.950 310 G HN 0.206 nan 8.290 nan 0.000 0.587 311 N N -0.376 118.314 118.700 -0.018 0.000 2.242 311 N HA 0.814 5.552 4.740 -0.003 0.000 0.292 311 N C -0.576 174.931 175.510 -0.006 0.000 1.125 311 N CA -0.539 52.486 53.050 -0.040 0.000 0.783 311 N CB 2.022 40.479 38.487 -0.050 0.000 1.558 311 N HN 1.129 nan 8.380 nan 0.000 0.472 312 H N -1.754 117.294 119.070 -0.036 0.000 3.014 312 H HA 0.696 5.250 4.556 -0.003 0.000 0.337 312 H C -1.516 173.884 175.328 0.119 0.000 1.320 312 H CA -0.977 55.051 56.048 -0.033 0.000 1.128 312 H CB 0.809 30.437 29.762 -0.224 0.000 1.862 312 H HN 0.122 nan 8.280 nan 0.000 0.536 313 K N 0.885 121.540 120.400 0.426 0.000 2.106 313 K HA 0.410 4.728 4.320 -0.003 0.000 0.246 313 K C -2.555 174.252 176.600 0.344 0.000 0.987 313 K CA -2.894 53.562 56.287 0.281 0.000 0.904 313 K CB 0.687 33.327 32.500 0.232 0.000 1.071 313 K HN 0.526 nan 8.250 nan 0.000 0.453 314 P HA 0.111 nan 4.420 nan 0.000 0.259 314 P C -0.954 176.383 177.300 0.063 0.000 1.635 314 P CA 0.370 63.548 63.100 0.130 0.000 1.199 314 P CB -0.024 31.718 31.700 0.070 0.000 1.850 315 I N 0.545 121.142 120.570 0.045 0.000 2.841 315 I HA 0.278 4.446 4.170 -0.003 0.000 0.298 315 I C -0.360 175.637 176.117 -0.200 0.000 1.304 315 I CA -1.088 60.103 61.300 -0.182 0.000 1.019 315 I CB 2.274 39.968 38.000 -0.511 0.000 1.282 315 I HN 0.037 nan 8.210 nan 0.000 0.432 316 D N 2.914 123.197 120.400 -0.196 0.000 2.295 316 D HA 0.254 4.892 4.640 -0.003 0.000 0.248 316 D C -0.140 176.030 176.300 -0.217 0.000 1.154 316 D CA 0.220 54.150 54.000 -0.116 0.000 0.857 316 D CB 0.647 41.415 40.800 -0.054 0.000 1.117 316 D HN 0.359 nan 8.370 nan 0.000 0.468 317 Y N 2.594 122.866 120.300 -0.048 0.000 2.466 317 Y HA 0.255 4.802 4.550 -0.003 0.000 0.272 317 Y C 0.618 176.497 175.900 -0.036 0.000 1.169 317 Y CA -0.168 57.907 58.100 -0.041 0.000 1.285 317 Y CB 0.400 38.823 38.460 -0.063 0.000 1.078 317 Y HN 0.217 nan 8.280 nan 0.000 0.523 318 L N 0.000 121.266 121.223 0.072 0.000 2.949 318 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 318 L CA 0.000 54.864 54.840 0.039 0.000 0.813 318 L CB 0.000 42.076 42.059 0.029 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502