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 1t4r_1_B DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.662 176.600 0.103 0.000 0.988 6 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 6 K CB 0.000 32.535 32.500 0.058 0.000 1.064 7 P HA 0.550 nan 4.420 nan 0.000 0.293 7 P C -0.897 176.443 177.300 0.066 0.000 1.291 7 P CA -0.732 62.420 63.100 0.087 0.000 0.867 7 P CB 0.875 32.601 31.700 0.044 0.000 1.074 8 I N 1.455 122.011 120.570 -0.024 0.000 2.569 8 I HA 0.426 4.591 4.170 -0.008 0.000 0.296 8 I C 0.107 176.163 176.117 -0.102 0.000 1.028 8 I CA -0.756 60.453 61.300 -0.152 0.000 1.082 8 I CB 1.659 39.405 38.000 -0.423 0.000 1.264 8 I HN 0.466 nan 8.210 nan 0.000 0.429 9 E N 5.237 125.387 120.200 -0.083 0.000 2.220 9 E HA 0.488 4.833 4.350 -0.008 0.000 0.256 9 E C -1.418 175.158 176.600 -0.040 0.000 0.881 9 E CA -0.577 55.801 56.400 -0.038 0.000 0.766 9 E CB 1.311 31.006 29.700 -0.009 0.000 1.187 9 E HN 0.342 nan 8.360 nan 0.000 0.419 10 I N 5.458 126.012 120.570 -0.027 0.000 2.416 10 I HA 0.251 4.417 4.170 -0.008 0.000 0.288 10 I C -0.302 175.829 176.117 0.024 0.000 1.051 10 I CA 0.128 61.422 61.300 -0.011 0.000 1.375 10 I CB 0.871 38.863 38.000 -0.014 0.000 1.407 10 I HN 0.527 nan 8.210 nan 0.000 0.516 11 I N 5.619 126.197 120.570 0.013 0.000 2.447 11 I HA 0.459 4.625 4.170 -0.008 0.000 0.287 11 I C 0.497 176.644 176.117 0.050 0.000 1.023 11 I CA -0.565 60.743 61.300 0.012 0.000 1.083 11 I CB 1.779 39.737 38.000 -0.070 0.000 1.245 11 I HN 0.641 nan 8.210 nan 0.000 0.434 12 G N 4.164 113.005 108.800 0.070 0.000 2.353 12 G HA2 0.574 4.530 3.960 -0.008 0.000 0.284 12 G HA3 0.574 4.530 3.960 -0.008 0.000 0.284 12 G C -0.160 174.820 174.900 0.132 0.000 1.172 12 G CA -0.360 44.792 45.100 0.086 0.000 0.854 12 G HN 0.767 nan 8.290 nan 0.000 0.485 13 A N 4.588 127.534 122.820 0.210 0.000 3.248 13 A HA 0.581 4.897 4.320 -0.008 0.000 0.315 13 A C -1.944 175.908 177.584 0.448 0.000 0.974 13 A CA -1.186 51.094 52.037 0.407 0.000 0.939 13 A CB 0.887 20.086 19.000 0.332 0.000 1.061 13 A HN 0.479 nan 8.150 nan 0.000 0.481 14 P HA 0.040 nan 4.420 nan 0.000 0.235 14 P C -0.667 176.882 177.300 0.416 0.000 1.670 14 P CA 0.458 63.746 63.100 0.313 0.000 1.017 14 P CB -0.640 31.182 31.700 0.203 0.000 1.945 15 F N 1.726 121.784 119.950 0.180 0.000 2.470 15 F HA 0.411 4.923 4.527 -0.024 0.000 0.329 15 F C 1.235 177.039 175.800 0.006 0.000 1.072 15 F CA -0.211 57.794 58.000 0.008 0.000 0.989 15 F CB 2.017 40.846 39.000 -0.283 0.000 1.193 15 F HN 0.046 nan 8.300 nan 0.000 0.481 16 S N 1.012 116.210 115.700 -0.836 0.000 2.560 16 S HA 0.129 4.594 4.470 -0.008 0.000 0.281 16 S C 0.903 175.164 174.600 -0.564 0.000 1.075 16 S CA -0.372 57.539 58.200 -0.482 0.000 1.295 16 S CB -0.105 62.936 63.200 -0.265 0.000 1.156 16 S HN 0.536 nan 8.310 nan 0.000 0.627 17 K N 2.368 122.160 120.400 -1.014 0.000 2.589 17 K HA 0.205 4.521 4.320 -0.008 0.000 0.195 17 K C 1.683 178.213 176.600 -0.115 0.000 1.040 17 K CA 0.868 56.877 56.287 -0.464 0.000 0.950 17 K CB -0.834 31.463 32.500 -0.337 0.000 0.781 17 K HN 0.590 nan 8.250 nan 0.000 0.486 18 G N 0.122 108.895 108.800 -0.045 0.000 2.534 18 G HA2 -0.125 3.830 3.960 -0.008 0.000 0.217 18 G HA3 -0.125 3.830 3.960 -0.008 0.000 0.217 18 G C 0.155 175.032 174.900 -0.039 0.000 1.128 18 G CA 0.404 45.586 45.100 0.137 0.000 0.784 18 G HN 0.432 nan 8.290 nan 0.000 0.542 19 Q N -1.958 117.711 119.800 -0.217 0.000 2.590 19 Q HA 0.441 4.776 4.340 -0.008 0.000 0.295 19 Q C -2.577 173.289 176.000 -0.223 0.000 0.973 19 Q CA -1.542 54.029 55.803 -0.387 0.000 0.768 19 Q CB 1.382 29.544 28.738 -0.960 0.000 1.479 19 Q HN -0.091 nan 8.270 nan 0.000 0.419 20 P HA -0.080 nan 4.420 nan 0.000 0.226 20 P C -0.523 176.724 177.300 -0.088 0.000 1.153 20 P CA 0.704 63.744 63.100 -0.100 0.000 0.777 20 P CB 0.379 32.041 31.700 -0.062 0.000 0.794 21 R N 0.811 121.250 120.500 -0.102 0.000 2.202 21 R HA 0.449 4.784 4.340 -0.008 0.000 0.334 21 R C 0.890 177.149 176.300 -0.067 0.000 1.036 21 R CA -0.393 55.666 56.100 -0.067 0.000 0.878 21 R CB 0.800 31.071 30.300 -0.048 0.000 1.067 21 R HN 0.032 nan 8.270 nan 0.000 0.457 22 G N 0.464 109.233 108.800 -0.053 0.000 2.544 22 G HA2 0.372 4.327 3.960 -0.008 0.000 0.242 22 G HA3 0.372 4.327 3.960 -0.008 0.000 0.242 22 G C 0.825 175.705 174.900 -0.032 0.000 1.247 22 G CA 0.478 45.548 45.100 -0.050 0.000 0.840 22 G HN 0.717 nan 8.290 nan 0.000 0.578 23 G N -0.637 108.147 108.800 -0.028 0.000 2.541 23 G HA2 -0.218 3.737 3.960 -0.008 0.000 0.201 23 G HA3 -0.218 3.737 3.960 -0.008 0.000 0.201 23 G C 1.450 176.351 174.900 0.001 0.000 1.026 23 G CA 0.737 45.832 45.100 -0.009 0.000 0.687 23 G HN 1.535 nan 8.290 nan 0.000 0.492 24 V N 1.804 121.715 119.914 -0.004 0.000 2.453 24 V HA -0.154 3.961 4.120 -0.008 0.000 0.252 24 V C 2.754 178.869 176.094 0.036 0.000 1.068 24 V CA 2.712 65.023 62.300 0.019 0.000 1.070 24 V CB -0.810 31.024 31.823 0.019 0.000 0.664 24 V HN 0.719 nan 8.190 nan 0.000 0.461 25 E N 2.129 122.343 120.200 0.022 0.000 2.209 25 E HA -0.296 4.050 4.350 -0.008 0.000 0.196 25 E C 1.824 178.464 176.600 0.066 0.000 0.993 25 E CA 1.753 58.190 56.400 0.060 0.000 0.819 25 E CB -0.494 29.230 29.700 0.039 0.000 0.745 25 E HN 0.690 nan 8.360 nan 0.000 0.477 26 K N 0.507 120.932 120.400 0.041 0.000 2.486 26 K HA 0.075 4.390 4.320 -0.008 0.000 0.194 26 K C 2.036 178.660 176.600 0.040 0.000 1.033 26 K CA 0.452 56.762 56.287 0.037 0.000 1.004 26 K CB -0.104 32.410 32.500 0.024 0.000 0.798 26 K HN 0.283 nan 8.250 nan 0.000 0.495 27 G N 2.963 111.792 108.800 0.048 0.000 2.553 27 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.218 27 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.218 27 G C -1.026 173.901 174.900 0.044 0.000 1.195 27 G CA 0.799 45.927 45.100 0.046 0.000 0.779 27 G HN 0.227 nan 8.290 nan 0.000 0.577 28 P HA -0.049 nan 4.420 nan 0.000 0.215 28 P C 2.223 179.543 177.300 0.034 0.000 1.153 28 P CA 2.044 65.173 63.100 0.049 0.000 0.853 28 P CB -0.180 31.559 31.700 0.066 0.000 0.788 29 A N -0.099 122.742 122.820 0.034 0.000 1.902 29 A HA -0.147 4.168 4.320 -0.008 0.000 0.217 29 A C 2.301 179.896 177.584 0.019 0.000 1.181 29 A CA 2.213 54.264 52.037 0.024 0.000 0.623 29 A CB -1.630 17.384 19.000 0.023 0.000 0.818 29 A HN 0.192 nan 8.150 nan 0.000 0.443 30 A N -0.049 122.783 122.820 0.021 0.000 1.851 30 A HA -0.096 4.219 4.320 -0.008 0.000 0.216 30 A C 2.159 179.752 177.584 0.015 0.000 1.195 30 A CA 1.600 53.647 52.037 0.018 0.000 0.622 30 A CB -0.857 18.155 19.000 0.020 0.000 0.831 30 A HN 0.481 nan 8.150 nan 0.000 0.444 31 L N -1.015 120.218 121.223 0.016 0.000 2.081 31 L HA -0.260 4.076 4.340 -0.008 0.000 0.212 31 L C 2.908 179.782 176.870 0.008 0.000 1.080 31 L CA 1.686 56.532 54.840 0.011 0.000 0.754 31 L CB -0.516 41.549 42.059 0.011 0.000 0.893 31 L HN 0.382 nan 8.230 nan 0.000 0.433 32 R N 0.082 120.587 120.500 0.010 0.000 2.073 32 R HA -0.105 4.230 4.340 -0.008 0.000 0.229 32 R C 2.245 178.547 176.300 0.004 0.000 1.120 32 R CA 0.912 57.015 56.100 0.005 0.000 0.967 32 R CB -0.203 30.101 30.300 0.007 0.000 0.862 32 R HN 0.298 nan 8.270 nan 0.000 0.436 33 K N 0.389 120.793 120.400 0.006 0.000 2.362 33 K HA -0.113 4.202 4.320 -0.008 0.000 0.202 33 K C 1.604 178.207 176.600 0.005 0.000 1.045 33 K CA 1.269 57.559 56.287 0.005 0.000 0.936 33 K CB 0.016 32.520 32.500 0.007 0.000 0.747 33 K HN 0.150 nan 8.250 nan 0.000 0.467 34 A N -0.087 122.736 122.820 0.005 0.000 2.275 34 A HA 0.248 4.563 4.320 -0.008 0.000 0.212 34 A C 1.210 178.796 177.584 0.003 0.000 1.201 34 A CA 0.593 52.633 52.037 0.005 0.000 0.843 34 A CB -0.014 18.990 19.000 0.007 0.000 0.873 34 A HN 0.349 nan 8.150 nan 0.000 0.492 35 G N -0.871 107.930 108.800 0.001 0.000 2.137 35 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.237 35 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.237 35 G C 0.764 175.661 174.900 -0.005 0.000 1.002 35 G CA 0.526 45.625 45.100 -0.002 0.000 0.702 35 G HN 0.958 nan 8.290 nan 0.000 0.515 36 L N 0.417 121.637 121.223 -0.005 0.000 2.051 36 L HA -0.079 4.257 4.340 -0.008 0.000 0.214 36 L C 2.713 179.571 176.870 -0.020 0.000 1.076 36 L CA 3.038 57.873 54.840 -0.009 0.000 0.758 36 L CB -0.665 41.391 42.059 -0.007 0.000 0.890 36 L HN 0.351 nan 8.230 nan 0.000 0.433 37 V N -0.656 119.246 119.914 -0.020 0.000 2.379 37 V HA -0.195 3.920 4.120 -0.008 0.000 0.245 37 V C 2.554 178.631 176.094 -0.028 0.000 1.044 37 V CA 1.653 63.935 62.300 -0.030 0.000 1.036 37 V CB -0.657 31.152 31.823 -0.023 0.000 0.664 37 V HN 0.384 nan 8.190 nan 0.000 0.453 38 E N 0.566 120.756 120.200 -0.017 0.000 2.051 38 E HA -0.170 4.175 4.350 -0.008 0.000 0.192 38 E C 2.201 178.794 176.600 -0.011 0.000 0.991 38 E CA 1.167 57.560 56.400 -0.012 0.000 0.799 38 E CB -0.342 29.354 29.700 -0.007 0.000 0.748 38 E HN 0.526 nan 8.360 nan 0.000 0.449 39 K N 0.122 120.516 120.400 -0.010 0.000 2.147 39 K HA -0.073 4.242 4.320 -0.008 0.000 0.205 39 K C 2.101 178.695 176.600 -0.011 0.000 1.049 39 K CA 0.804 57.088 56.287 -0.006 0.000 0.936 39 K CB -0.155 32.343 32.500 -0.003 0.000 0.722 39 K HN 0.102 nan 8.250 nan 0.000 0.446 40 L N 0.978 122.184 121.223 -0.028 0.000 2.093 40 L HA -0.170 4.165 4.340 -0.008 0.000 0.208 40 L C 2.068 178.917 176.870 -0.035 0.000 1.085 40 L CA 1.260 56.068 54.840 -0.054 0.000 0.755 40 L CB -0.195 41.791 42.059 -0.123 0.000 0.904 40 L HN 0.098 nan 8.230 nan 0.000 0.435 41 K N -0.025 120.359 120.400 -0.027 0.000 2.360 41 K HA -0.187 4.129 4.320 -0.008 0.000 0.201 41 K C 1.598 178.203 176.600 0.008 0.000 1.046 41 K CA 0.992 57.273 56.287 -0.010 0.000 0.940 41 K CB -0.032 32.461 32.500 -0.011 0.000 0.748 41 K HN 0.394 nan 8.250 nan 0.000 0.465 42 E N 0.530 120.736 120.200 0.009 0.000 2.482 42 E HA -0.058 4.288 4.350 -0.008 0.000 0.196 42 E C 0.723 177.342 176.600 0.031 0.000 1.047 42 E CA 0.479 56.890 56.400 0.019 0.000 0.869 42 E CB 0.205 29.915 29.700 0.015 0.000 0.836 42 E HN 0.358 nan 8.360 nan 0.000 0.520 43 T N -1.399 113.183 114.554 0.046 0.000 2.849 43 T HA 0.075 4.420 4.350 -0.008 0.000 0.276 43 T C 1.041 175.804 174.700 0.106 0.000 0.971 43 T CA -0.701 61.453 62.100 0.090 0.000 0.949 43 T CB 1.204 70.161 68.868 0.148 0.000 1.093 43 T HN 0.105 nan 8.240 nan 0.000 0.545 44 E N -0.820 119.459 120.200 0.132 0.000 2.512 44 E HA 0.030 4.376 4.350 -0.008 0.000 0.195 44 E C -0.771 175.797 176.600 -0.053 0.000 1.083 44 E CA -0.114 56.297 56.400 0.019 0.000 0.873 44 E CB -0.331 29.345 29.700 -0.041 0.000 0.897 44 E HN 0.636 nan 8.360 nan 0.000 0.514 45 Y N 0.986 121.278 120.300 -0.013 0.000 2.419 45 Y HA 0.288 4.834 4.550 -0.006 0.000 0.328 45 Y C 0.572 176.431 175.900 -0.068 0.000 1.162 45 Y CA -1.233 56.840 58.100 -0.045 0.000 1.174 45 Y CB 1.007 39.400 38.460 -0.111 0.000 1.228 45 Y HN -0.087 nan 8.280 nan 0.000 0.473 46 N N 1.260 120.016 118.700 0.094 0.000 2.444 46 N HA 0.326 5.061 4.740 -0.008 0.000 0.271 46 N C -1.440 174.076 175.510 0.009 0.000 1.069 46 N CA -0.065 53.004 53.050 0.031 0.000 0.965 46 N CB 1.400 39.897 38.487 0.015 0.000 1.092 46 N HN 0.253 nan 8.380 nan 0.000 0.476 47 V N 3.260 123.162 119.914 -0.021 0.000 2.459 47 V HA 0.461 4.577 4.120 -0.008 0.000 0.295 47 V C 0.277 176.348 176.094 -0.037 0.000 1.029 47 V CA -0.722 61.543 62.300 -0.057 0.000 0.874 47 V CB 1.934 33.707 31.823 -0.083 0.000 0.985 47 V HN 0.550 nan 8.190 nan 0.000 0.438 48 R N 2.413 122.892 120.500 -0.036 0.000 2.532 48 R HA 0.380 4.715 4.340 -0.008 0.000 0.297 48 R C -1.640 174.659 176.300 -0.003 0.000 0.984 48 R CA -0.597 55.496 56.100 -0.013 0.000 0.884 48 R CB 1.774 32.076 30.300 0.003 0.000 1.182 48 R HN 0.772 nan 8.270 nan 0.000 0.442 49 D N 2.111 122.512 120.400 0.001 0.000 2.317 49 D HA 0.051 4.686 4.640 -0.008 0.000 0.234 49 D C 0.462 176.788 176.300 0.043 0.000 1.112 49 D CA -0.031 53.979 54.000 0.017 0.000 0.840 49 D CB 0.937 41.736 40.800 -0.001 0.000 1.078 49 D HN 0.634 nan 8.370 nan 0.000 0.486 50 H N 3.560 122.613 119.070 -0.029 0.000 2.548 50 H HA 0.143 4.695 4.556 -0.007 0.000 0.268 50 H C 0.813 176.120 175.328 -0.034 0.000 0.975 50 H CA 1.248 57.279 56.048 -0.029 0.000 1.195 50 H CB 0.390 30.136 29.762 -0.026 0.000 1.397 50 H HN 0.689 nan 8.280 nan 0.000 0.572 51 G N 1.014 109.853 108.800 0.065 0.000 2.698 51 G HA2 -0.212 3.743 3.960 -0.008 0.000 0.225 51 G HA3 -0.212 3.743 3.960 -0.008 0.000 0.225 51 G C -1.360 173.581 174.900 0.069 0.000 1.345 51 G CA -0.158 44.952 45.100 0.018 0.000 0.871 51 G HN 0.380 nan 8.290 nan 0.000 0.540 52 D N 0.244 120.654 120.400 0.016 0.000 2.210 52 D HA 0.566 5.201 4.640 -0.008 0.000 0.249 52 D C 0.983 177.239 176.300 -0.073 0.000 1.062 52 D CA -0.266 53.733 54.000 -0.002 0.000 0.891 52 D CB 1.272 42.067 40.800 -0.008 0.000 1.186 52 D HN 0.524 nan 8.370 nan 0.000 0.432 53 L N 0.832 121.951 121.223 -0.173 0.000 2.436 53 L HA 0.452 4.787 4.340 -0.008 0.000 0.265 53 L C 0.571 177.081 176.870 -0.601 0.000 1.168 53 L CA -0.718 53.896 54.840 -0.376 0.000 0.815 53 L CB 0.640 42.372 42.059 -0.546 0.000 1.109 53 L HN 0.323 nan 8.230 nan 0.000 0.462 54 A N 2.840 125.368 122.820 -0.486 0.000 2.256 54 A HA 0.635 4.950 4.320 -0.008 0.000 0.317 54 A C -0.900 176.459 177.584 -0.375 0.000 1.318 54 A CA -0.409 51.417 52.037 -0.353 0.000 0.894 54 A CB -0.029 18.878 19.000 -0.154 0.000 1.165 54 A HN 0.430 nan 8.150 nan 0.000 0.525 55 F N 2.660 122.648 119.950 0.063 0.000 2.411 55 F HA 0.377 4.907 4.527 0.005 0.000 0.355 55 F C 0.808 176.648 175.800 0.066 0.000 1.117 55 F CA -0.767 57.273 58.000 0.066 0.000 1.139 55 F CB 1.394 40.489 39.000 0.157 0.000 1.120 55 F HN 0.447 nan 8.300 nan 0.000 0.493 56 V N 0.564 120.601 119.914 0.204 0.000 2.470 56 V HA 0.206 4.321 4.120 -0.008 0.000 0.276 56 V C 0.135 176.316 176.094 0.145 0.000 1.040 56 V CA -0.662 61.714 62.300 0.126 0.000 1.008 56 V CB 0.725 32.590 31.823 0.070 0.000 0.990 56 V HN 0.612 nan 8.190 nan 0.000 0.477 57 D N 4.089 124.564 120.400 0.125 0.000 2.339 57 D HA 0.214 4.849 4.640 -0.008 0.000 0.256 57 D C -0.068 176.282 176.300 0.085 0.000 1.214 57 D CA 0.027 54.097 54.000 0.117 0.000 0.877 57 D CB 1.740 42.597 40.800 0.095 0.000 1.111 57 D HN 0.574 nan 8.370 nan 0.000 0.478 58 V N 7.374 127.339 119.914 0.086 0.000 2.425 58 V HA 0.091 4.206 4.120 -0.008 0.000 0.276 58 V C -1.526 174.605 176.094 0.062 0.000 1.017 58 V CA -0.956 61.384 62.300 0.067 0.000 1.062 58 V CB 0.500 32.363 31.823 0.068 0.000 0.997 58 V HN 0.459 nan 8.190 nan 0.000 0.476 59 P HA 0.191 nan 4.420 nan 0.000 0.279 59 P C 0.120 177.449 177.300 0.048 0.000 1.239 59 P CA -0.251 62.877 63.100 0.046 0.000 0.789 59 P CB 0.499 32.222 31.700 0.039 0.000 0.933 60 N N 0.375 119.103 118.700 0.047 0.000 2.754 60 N HA -0.179 4.556 4.740 -0.008 0.000 0.248 60 N C -0.538 175.009 175.510 0.062 0.000 1.093 60 N CA 0.659 53.739 53.050 0.050 0.000 0.699 60 N CB -1.803 36.712 38.487 0.045 0.000 1.016 60 N HN 0.455 nan 8.380 nan 0.000 0.552 61 D N 0.254 120.695 120.400 0.069 0.000 2.498 61 D HA 0.148 4.784 4.640 -0.008 0.000 0.229 61 D C -0.535 175.822 176.300 0.094 0.000 1.188 61 D CA 0.155 54.207 54.000 0.087 0.000 1.028 61 D CB -0.207 40.649 40.800 0.092 0.000 1.087 61 D HN 0.255 nan 8.370 nan 0.000 0.510 62 S N 3.571 119.329 115.700 0.098 0.000 2.564 62 S HA 0.256 4.721 4.470 -0.008 0.000 0.278 62 S C -2.153 172.528 174.600 0.135 0.000 1.333 62 S CA -1.072 57.187 58.200 0.099 0.000 1.048 62 S CB 0.915 64.170 63.200 0.092 0.000 0.900 62 S HN 0.396 nan 8.310 nan 0.000 0.505 63 P HA 0.119 nan 4.420 nan 0.000 0.268 63 P C -0.776 176.638 177.300 0.190 0.000 1.205 63 P CA -0.210 62.978 63.100 0.147 0.000 0.771 63 P CB 0.216 31.971 31.700 0.092 0.000 0.858 64 F N 4.402 124.402 119.950 0.084 0.000 2.368 64 F HA 0.166 4.680 4.527 -0.021 0.000 0.362 64 F C 1.328 177.166 175.800 0.064 0.000 1.137 64 F CA 0.309 58.358 58.000 0.083 0.000 1.161 64 F CB -0.242 38.826 39.000 0.113 0.000 1.265 64 F HN 0.524 nan 8.300 nan 0.000 0.530 65 Q N 2.777 122.370 119.800 -0.346 0.000 2.102 65 Q HA -0.365 3.970 4.340 -0.008 0.000 0.357 65 Q C 1.030 176.975 176.000 -0.092 0.000 1.653 65 Q CA 2.551 58.179 55.803 -0.291 0.000 0.907 65 Q CB -1.386 27.089 28.738 -0.439 0.000 1.812 65 Q HN 0.746 nan 8.270 nan 0.000 0.795 66 I N 0.188 120.740 120.570 -0.029 0.000 4.032 66 I HA 0.073 4.238 4.170 -0.008 0.000 0.313 66 I C 0.327 176.494 176.117 0.083 0.000 1.272 66 I CA 0.069 61.384 61.300 0.025 0.000 1.307 66 I CB 1.181 39.189 38.000 0.013 0.000 1.155 66 I HN 0.040 nan 8.210 nan 0.000 0.431 67 V N 3.439 123.443 119.914 0.150 0.000 2.694 67 V HA -0.076 4.040 4.120 -0.008 0.000 0.306 67 V C 0.266 176.468 176.094 0.179 0.000 1.054 67 V CA 0.462 62.874 62.300 0.188 0.000 1.161 67 V CB -0.002 31.986 31.823 0.276 0.000 0.916 67 V HN 0.216 nan 8.190 nan 0.000 0.490 68 K N 4.045 124.534 120.400 0.147 0.000 2.138 68 K HA 0.387 4.702 4.320 -0.008 0.000 0.263 68 K C 0.349 177.039 176.600 0.149 0.000 0.965 68 K CA -0.793 55.571 56.287 0.128 0.000 0.868 68 K CB 0.753 33.303 32.500 0.083 0.000 1.083 68 K HN 0.692 nan 8.250 nan 0.000 0.443 69 N N 1.460 120.243 118.700 0.138 0.000 2.707 69 N HA -0.150 4.586 4.740 -0.008 0.000 0.253 69 N C -1.767 173.867 175.510 0.207 0.000 0.998 69 N CA 0.443 53.582 53.050 0.149 0.000 0.751 69 N CB -0.934 37.625 38.487 0.121 0.000 0.920 69 N HN 0.577 nan 8.380 nan 0.000 0.539 70 P HA -0.190 nan 4.420 nan 0.000 0.215 70 P C 1.259 178.715 177.300 0.260 0.000 1.153 70 P CA 1.364 64.678 63.100 0.357 0.000 0.853 70 P CB 0.106 32.006 31.700 0.334 0.000 0.788 71 R N -0.180 120.414 120.500 0.157 0.000 2.092 71 R HA 0.002 4.338 4.340 -0.008 0.000 0.231 71 R C 2.703 179.019 176.300 0.028 0.000 1.119 71 R CA 1.380 57.520 56.100 0.066 0.000 0.970 71 R CB -0.768 29.579 30.300 0.078 0.000 0.864 71 R HN 0.209 nan 8.270 nan 0.000 0.440 72 S N 0.434 116.190 115.700 0.093 0.000 2.355 72 S HA -0.073 4.393 4.470 -0.008 0.000 0.222 72 S C 2.115 176.757 174.600 0.071 0.000 1.031 72 S CA 1.068 59.344 58.200 0.128 0.000 0.993 72 S CB -0.051 63.278 63.200 0.215 0.000 0.859 72 S HN 0.058 nan 8.310 nan 0.000 0.453 73 V N 1.642 121.632 119.914 0.127 0.000 2.427 73 V HA -0.102 4.013 4.120 -0.008 0.000 0.248 73 V C 2.579 178.456 176.094 -0.362 0.000 1.051 73 V CA 1.860 64.148 62.300 -0.021 0.000 1.048 73 V CB -1.393 30.598 31.823 0.281 0.000 0.666 73 V HN 0.582 nan 8.190 nan 0.000 0.456 74 G N -0.173 108.279 108.800 -0.580 0.000 2.402 74 G HA2 -0.296 3.659 3.960 -0.008 0.000 0.216 74 G HA3 -0.296 3.659 3.960 -0.008 0.000 0.216 74 G C 1.610 176.326 174.900 -0.308 0.000 1.162 74 G CA 1.120 45.632 45.100 -0.980 0.000 0.777 74 G HN 0.453 nan 8.290 nan 0.000 0.539 75 K N 1.198 121.449 120.400 -0.249 0.000 2.062 75 K HA 0.242 4.557 4.320 -0.008 0.000 0.205 75 K C 2.661 179.105 176.600 -0.260 0.000 1.051 75 K CA 1.399 57.563 56.287 -0.206 0.000 0.941 75 K CB -0.721 31.718 32.500 -0.101 0.000 0.719 75 K HN 0.143 nan 8.250 nan 0.000 0.440 76 A N 1.183 123.778 122.820 -0.376 0.000 1.877 76 A HA -0.180 4.136 4.320 -0.008 0.000 0.216 76 A C 2.015 179.331 177.584 -0.446 0.000 1.186 76 A CA 1.856 53.544 52.037 -0.582 0.000 0.620 76 A CB -0.722 17.279 19.000 -1.664 0.000 0.822 76 A HN 0.416 nan 8.150 nan 0.000 0.443 77 N N -0.505 117.950 118.700 -0.408 0.000 2.142 77 N HA -0.169 4.566 4.740 -0.008 0.000 0.186 77 N C 1.816 177.130 175.510 -0.327 0.000 1.023 77 N CA 1.511 54.467 53.050 -0.157 0.000 0.852 77 N CB -0.305 38.260 38.487 0.130 0.000 0.998 77 N HN 0.787 nan 8.380 nan 0.000 0.424 78 E N 1.162 120.910 120.200 -0.752 0.000 2.085 78 E HA -0.238 4.107 4.350 -0.008 0.000 0.194 78 E C 1.960 178.114 176.600 -0.742 0.000 0.994 78 E CA 1.093 56.526 56.400 -1.612 0.000 0.801 78 E CB -0.003 28.668 29.700 -1.715 0.000 0.743 78 E HN 0.359 nan 8.360 nan 0.000 0.453 79 Q N 0.111 119.674 119.800 -0.395 0.000 2.050 79 Q HA -0.197 4.138 4.340 -0.008 0.000 0.202 79 Q C 2.357 178.288 176.000 -0.115 0.000 0.980 79 Q CA 1.480 57.175 55.803 -0.180 0.000 0.840 79 Q CB -0.149 28.582 28.738 -0.011 0.000 0.898 79 Q HN 0.372 nan 8.270 nan 0.000 0.424 80 L N 0.809 122.002 121.223 -0.050 0.000 2.017 80 L HA -0.106 4.230 4.340 -0.008 0.000 0.208 80 L C 2.301 179.144 176.870 -0.046 0.000 1.073 80 L CA 2.333 57.173 54.840 -0.001 0.000 0.745 80 L CB -1.053 41.044 42.059 0.062 0.000 0.894 80 L HN 0.285 nan 8.230 nan 0.000 0.432 81 A N -0.494 122.276 122.820 -0.084 0.000 1.948 81 A HA -0.209 4.107 4.320 -0.008 0.000 0.220 81 A C 2.450 180.001 177.584 -0.055 0.000 1.177 81 A CA 2.154 54.172 52.037 -0.031 0.000 0.636 81 A CB -1.225 17.759 19.000 -0.027 0.000 0.815 81 A HN 0.631 nan 8.150 nan 0.000 0.449 82 A N -0.601 122.142 122.820 -0.127 0.000 1.858 82 A HA -0.024 4.292 4.320 -0.008 0.000 0.216 82 A C 2.237 179.786 177.584 -0.059 0.000 1.190 82 A CA 1.899 53.880 52.037 -0.093 0.000 0.617 82 A CB -1.053 17.874 19.000 -0.121 0.000 0.827 82 A HN 0.467 nan 8.150 nan 0.000 0.443 83 V N -0.348 119.519 119.914 -0.077 0.000 2.343 83 V HA -0.222 3.893 4.120 -0.008 0.000 0.247 83 V C 2.549 178.583 176.094 -0.099 0.000 1.051 83 V CA 1.947 64.180 62.300 -0.111 0.000 1.036 83 V CB -0.815 30.886 31.823 -0.203 0.000 0.654 83 V HN 0.360 nan 8.190 nan 0.000 0.451 84 V N 0.293 120.175 119.914 -0.054 0.000 2.358 84 V HA -0.222 3.894 4.120 -0.008 0.000 0.246 84 V C 2.714 178.824 176.094 0.027 0.000 1.047 84 V CA 1.891 64.186 62.300 -0.009 0.000 1.035 84 V CB -1.060 30.791 31.823 0.048 0.000 0.658 84 V HN 0.554 nan 8.190 nan 0.000 0.452 85 A N -0.218 122.624 122.820 0.038 0.000 1.902 85 A HA -0.259 4.056 4.320 -0.008 0.000 0.217 85 A C 2.177 179.780 177.584 0.031 0.000 1.181 85 A CA 2.078 54.147 52.037 0.054 0.000 0.623 85 A CB -0.496 18.530 19.000 0.044 0.000 0.818 85 A HN 0.523 nan 8.150 nan 0.000 0.443 86 E N -0.061 120.144 120.200 0.008 0.000 2.051 86 E HA -0.148 4.197 4.350 -0.008 0.000 0.192 86 E C 2.272 178.881 176.600 0.015 0.000 0.991 86 E CA 2.204 58.609 56.400 0.008 0.000 0.799 86 E CB -0.492 29.208 29.700 0.000 0.000 0.748 86 E HN 0.725 nan 8.360 nan 0.000 0.449 87 T N -1.764 112.793 114.554 0.004 0.000 2.904 87 T HA -0.079 4.267 4.350 -0.008 0.000 0.267 87 T C 1.768 176.491 174.700 0.037 0.000 1.059 87 T CA 0.713 62.821 62.100 0.012 0.000 1.137 87 T CB -0.148 68.710 68.868 -0.016 0.000 0.879 87 T HN 0.006 nan 8.240 nan 0.000 0.467 88 Q N 1.227 121.059 119.800 0.054 0.000 2.119 88 Q HA -0.019 4.316 4.340 -0.008 0.000 0.201 88 Q C 2.323 178.381 176.000 0.097 0.000 0.972 88 Q CA 1.349 57.220 55.803 0.113 0.000 0.847 88 Q CB -0.357 28.489 28.738 0.180 0.000 0.903 88 Q HN 0.652 nan 8.270 nan 0.000 0.433 89 K N 0.767 121.197 120.400 0.049 0.000 2.152 89 K HA -0.110 4.206 4.320 -0.008 0.000 0.206 89 K C 0.977 177.595 176.600 0.030 0.000 1.048 89 K CA 0.993 57.292 56.287 0.020 0.000 0.933 89 K CB 0.107 32.614 32.500 0.011 0.000 0.721 89 K HN 0.111 nan 8.250 nan 0.000 0.447 90 N N 0.339 119.062 118.700 0.039 0.000 2.362 90 N HA 0.008 4.743 4.740 -0.008 0.000 0.204 90 N C 0.318 175.860 175.510 0.053 0.000 1.166 90 N CA 0.928 54.001 53.050 0.038 0.000 0.831 90 N CB 0.687 39.194 38.487 0.033 0.000 1.008 90 N HN 0.442 nan 8.380 nan 0.000 0.472 91 G N 1.478 110.325 108.800 0.078 0.000 2.225 91 G HA2 -0.302 3.653 3.960 -0.008 0.000 0.267 91 G HA3 -0.302 3.653 3.960 -0.008 0.000 0.267 91 G C 0.372 175.329 174.900 0.095 0.000 1.024 91 G CA 1.141 46.304 45.100 0.105 0.000 0.784 91 G HN 0.507 nan 8.290 nan 0.000 0.507 92 T N -1.872 112.730 114.554 0.080 0.000 2.929 92 T HA 0.727 5.072 4.350 -0.008 0.000 0.284 92 T C 0.447 175.181 174.700 0.056 0.000 1.014 92 T CA -1.056 61.082 62.100 0.063 0.000 1.051 92 T CB 1.907 70.797 68.868 0.037 0.000 1.028 92 T HN 0.447 nan 8.240 nan 0.000 0.485 93 I N 3.320 123.922 120.570 0.053 0.000 2.371 93 I HA 0.250 4.415 4.170 -0.008 0.000 0.290 93 I C 0.848 176.961 176.117 -0.007 0.000 1.028 93 I CA -0.555 60.768 61.300 0.038 0.000 1.345 93 I CB 1.283 39.355 38.000 0.119 0.000 1.407 93 I HN 0.846 nan 8.210 nan 0.000 0.501 94 S N 5.982 121.658 115.700 -0.041 0.000 2.499 94 S HA 0.573 5.038 4.470 -0.008 0.000 0.279 94 S C -0.485 174.110 174.600 -0.008 0.000 1.219 94 S CA -0.740 57.438 58.200 -0.037 0.000 1.062 94 S CB 1.653 64.823 63.200 -0.049 0.000 0.978 94 S HN 0.331 nan 8.310 nan 0.000 0.489 95 V N 4.062 123.979 119.914 0.005 0.000 2.325 95 V HA 0.292 4.408 4.120 -0.008 0.000 0.280 95 V C -0.361 175.750 176.094 0.029 0.000 1.016 95 V CA -0.738 61.584 62.300 0.037 0.000 0.818 95 V CB 1.262 33.120 31.823 0.057 0.000 1.019 95 V HN 0.860 nan 8.190 nan 0.000 0.434 96 V N 6.646 126.587 119.914 0.045 0.000 2.461 96 V HA 0.351 4.467 4.120 -0.008 0.000 0.275 96 V C 0.142 176.274 176.094 0.063 0.000 1.047 96 V CA -0.280 62.058 62.300 0.064 0.000 0.955 96 V CB 1.413 33.297 31.823 0.102 0.000 0.988 96 V HN 0.604 nan 8.190 nan 0.000 0.471 97 L N 5.203 126.466 121.223 0.068 0.000 2.257 97 L HA 0.558 4.893 4.340 -0.008 0.000 0.290 97 L C 0.948 177.875 176.870 0.095 0.000 1.044 97 L CA -0.185 54.693 54.840 0.063 0.000 0.810 97 L CB 1.111 43.203 42.059 0.054 0.000 1.193 97 L HN 0.752 nan 8.230 nan 0.000 0.425 98 G N 1.969 110.820 108.800 0.085 0.000 2.444 98 G HA2 0.431 4.386 3.960 -0.008 0.000 0.268 98 G HA3 0.431 4.386 3.960 -0.008 0.000 0.268 98 G C 0.664 175.632 174.900 0.112 0.000 1.203 98 G CA 0.073 45.242 45.100 0.115 0.000 0.835 98 G HN 0.743 nan 8.290 nan 0.000 0.543 99 G N 1.288 110.175 108.800 0.146 0.000 1.994 99 G HA2 0.081 4.036 3.960 -0.008 0.000 0.975 99 G HA3 0.081 4.036 3.960 -0.008 0.000 0.975 99 G C 0.473 175.455 174.900 0.138 0.000 1.199 99 G CA 0.682 45.863 45.100 0.135 0.000 1.368 99 G HN 1.017 nan 8.290 nan 0.000 0.737 100 D N -3.105 117.390 120.400 0.158 0.000 2.363 100 D HA 0.027 4.663 4.640 -0.008 0.000 0.240 100 D C 1.105 177.579 176.300 0.291 0.000 1.236 100 D CA 0.130 54.256 54.000 0.211 0.000 0.927 100 D CB 0.209 41.126 40.800 0.195 0.000 1.150 100 D HN 0.526 nan 8.370 nan 0.000 0.458 101 H N -1.273 117.935 119.070 0.231 0.000 2.545 101 H HA -0.076 4.482 4.556 0.003 0.000 0.282 101 H C 1.520 176.989 175.328 0.235 0.000 1.020 101 H CA 0.612 56.780 56.048 0.201 0.000 1.243 101 H CB 0.329 30.213 29.762 0.204 0.000 1.377 101 H HN 0.489 nan 8.280 nan 0.000 0.581 102 S N -0.369 115.553 115.700 0.371 0.000 2.595 102 S HA -0.090 4.375 4.470 -0.008 0.000 0.235 102 S C 1.617 176.330 174.600 0.189 0.000 0.974 102 S CA 0.358 58.715 58.200 0.261 0.000 0.942 102 S CB -0.083 63.278 63.200 0.268 0.000 0.766 102 S HN 0.247 nan 8.310 nan 0.000 0.536 103 M N 1.257 120.979 119.600 0.205 0.000 2.561 103 M HA 0.447 4.922 4.480 -0.008 0.000 0.238 103 M C 2.003 178.405 176.300 0.170 0.000 1.131 103 M CA -0.555 54.812 55.300 0.112 0.000 1.046 103 M CB -1.189 31.483 32.600 0.121 0.000 1.532 103 M HN 0.524 nan 8.290 nan 0.000 0.497 104 A N -0.173 122.789 122.820 0.237 0.000 2.014 104 A HA -0.054 4.261 4.320 -0.008 0.000 0.218 104 A C 2.165 179.876 177.584 0.212 0.000 1.163 104 A CA 0.898 53.085 52.037 0.250 0.000 0.652 104 A CB -0.596 18.572 19.000 0.279 0.000 0.808 104 A HN 0.433 nan 8.150 nan 0.000 0.449 105 I N -0.274 120.412 120.570 0.194 0.000 2.091 105 I HA -0.272 3.894 4.170 -0.008 0.000 0.239 105 I C 2.666 178.929 176.117 0.244 0.000 1.061 105 I CA 1.572 62.983 61.300 0.184 0.000 1.317 105 I CB -0.599 37.485 38.000 0.139 0.000 1.031 105 I HN 0.409 nan 8.210 nan 0.000 0.401 106 G N -1.015 107.952 108.800 0.279 0.000 2.464 106 G HA2 -0.203 3.752 3.960 -0.008 0.000 0.217 106 G HA3 -0.203 3.752 3.960 -0.008 0.000 0.217 106 G C 1.734 176.750 174.900 0.193 0.000 1.138 106 G CA 0.810 46.094 45.100 0.306 0.000 0.793 106 G HN 0.371 nan 8.290 nan 0.000 0.539 107 S N 0.222 116.023 115.700 0.168 0.000 2.356 107 S HA -0.042 4.423 4.470 -0.008 0.000 0.223 107 S C 2.373 177.060 174.600 0.145 0.000 1.032 107 S CA 0.998 59.302 58.200 0.174 0.000 1.005 107 S CB -0.252 63.083 63.200 0.225 0.000 0.867 107 S HN 0.351 nan 8.310 nan 0.000 0.449 108 I N 0.841 121.426 120.570 0.024 0.000 2.286 108 I HA -0.099 4.066 4.170 -0.008 0.000 0.245 108 I C 2.607 178.761 176.117 0.061 0.000 1.104 108 I CA 0.854 62.074 61.300 -0.133 0.000 1.397 108 I CB -0.555 37.345 38.000 -0.166 0.000 1.072 108 I HN 0.282 nan 8.210 nan 0.000 0.417 109 S N 1.079 116.862 115.700 0.137 0.000 2.351 109 S HA -0.168 4.297 4.470 -0.008 0.000 0.220 109 S C 2.162 176.877 174.600 0.192 0.000 1.035 109 S CA 1.632 59.944 58.200 0.188 0.000 1.031 109 S CB -0.958 62.438 63.200 0.327 0.000 0.928 109 S HN 0.628 nan 8.310 nan 0.000 0.433 110 G N 0.855 109.773 108.800 0.196 0.000 2.553 110 G HA2 -0.334 3.621 3.960 -0.008 0.000 0.218 110 G HA3 -0.334 3.621 3.960 -0.008 0.000 0.218 110 G C 1.133 176.161 174.900 0.214 0.000 1.195 110 G CA 1.482 46.679 45.100 0.163 0.000 0.779 110 G HN 0.688 nan 8.290 nan 0.000 0.577 111 H N 0.814 119.956 119.070 0.121 0.000 2.289 111 H HA -0.180 4.370 4.556 -0.010 0.000 0.294 111 H C 2.866 178.290 175.328 0.160 0.000 1.095 111 H CA 1.295 57.443 56.048 0.167 0.000 1.256 111 H CB -0.038 29.841 29.762 0.195 0.000 1.359 111 H HN 0.359 nan 8.280 nan 0.000 0.487 112 A N 1.134 124.037 122.820 0.137 0.000 1.948 112 A HA -0.231 4.085 4.320 -0.008 0.000 0.220 112 A C 2.418 180.046 177.584 0.073 0.000 1.177 112 A CA 1.724 53.786 52.037 0.042 0.000 0.636 112 A CB -0.579 18.442 19.000 0.035 0.000 0.815 112 A HN 0.498 nan 8.150 nan 0.000 0.449 113 R N -0.962 119.597 120.500 0.099 0.000 2.103 113 R HA -0.116 4.219 4.340 -0.008 0.000 0.242 113 R C 1.884 178.203 176.300 0.031 0.000 1.142 113 R CA 1.675 57.817 56.100 0.070 0.000 0.960 113 R CB -0.431 29.917 30.300 0.081 0.000 0.858 113 R HN 0.434 nan 8.270 nan 0.000 0.439 114 V N -0.922 119.014 119.914 0.036 0.000 2.725 114 V HA -0.068 4.047 4.120 -0.008 0.000 0.247 114 V C 0.033 175.947 176.094 -0.301 0.000 1.058 114 V CA 1.079 63.312 62.300 -0.112 0.000 1.080 114 V CB -0.213 31.558 31.823 -0.086 0.000 0.713 114 V HN 0.304 nan 8.190 nan 0.000 0.465 115 H N 0.413 119.531 119.070 0.079 0.000 2.569 115 H HA 0.268 4.819 4.556 -0.009 0.000 0.247 115 H C -1.949 173.356 175.328 -0.038 0.000 1.346 115 H CA -1.432 54.632 56.048 0.026 0.000 1.502 115 H CB 1.216 31.003 29.762 0.042 0.000 1.512 115 H HN 0.092 nan 8.280 nan 0.000 0.502 116 P HA -0.127 nan 4.420 nan 0.000 0.230 116 P C 0.372 177.683 177.300 0.018 0.000 1.158 116 P CA 0.965 64.081 63.100 0.026 0.000 0.769 116 P CB 0.499 32.210 31.700 0.019 0.000 0.807 117 D N -0.369 120.053 120.400 0.035 0.000 2.463 117 D HA 0.057 4.693 4.640 -0.008 0.000 0.224 117 D C 0.733 177.034 176.300 0.003 0.000 1.174 117 D CA -0.454 53.558 54.000 0.019 0.000 0.829 117 D CB -0.670 40.147 40.800 0.027 0.000 0.993 117 D HN 0.087 nan 8.370 nan 0.000 0.497 118 L N 0.552 121.759 121.223 -0.028 0.000 2.464 118 L HA 0.412 4.747 4.340 -0.008 0.000 0.264 118 L C 0.314 177.179 176.870 -0.008 0.000 1.199 118 L CA -1.489 53.316 54.840 -0.057 0.000 0.818 118 L CB 0.202 42.125 42.059 -0.227 0.000 1.102 118 L HN 0.182 nan 8.230 nan 0.000 0.473 119 C N -0.085 119.238 119.300 0.037 0.000 2.529 119 C HA 0.920 5.375 4.460 -0.008 0.000 0.329 119 C C 0.004 175.075 174.990 0.135 0.000 1.194 119 C CA -0.959 58.104 59.018 0.076 0.000 1.779 119 C CB 0.959 28.753 27.740 0.090 0.000 2.322 119 C HN 0.757 nan 8.230 nan 0.000 0.500 120 V N 2.921 122.922 119.914 0.144 0.000 2.417 120 V HA 0.467 4.582 4.120 -0.008 0.000 0.291 120 V C -0.099 176.113 176.094 0.197 0.000 1.024 120 V CA -0.258 62.171 62.300 0.214 0.000 0.861 120 V CB 1.408 33.361 31.823 0.217 0.000 0.985 120 V HN 0.830 nan 8.190 nan 0.000 0.436 121 I N 4.652 125.355 120.570 0.222 0.000 2.355 121 I HA 0.308 4.474 4.170 -0.008 0.000 0.288 121 I C -0.790 175.457 176.117 0.216 0.000 0.999 121 I CA -0.250 61.157 61.300 0.179 0.000 1.163 121 I CB 1.228 39.311 38.000 0.138 0.000 1.316 121 I HN 0.649 nan 8.210 nan 0.000 0.454 122 W N 8.343 129.633 121.300 -0.016 0.000 2.322 122 W HA 0.435 5.078 4.660 -0.028 0.000 0.321 122 W C -1.400 175.143 176.519 0.038 0.000 0.991 122 W CA -0.554 56.807 57.345 0.027 0.000 1.448 122 W CB 1.438 30.849 29.460 -0.081 0.000 1.239 122 W HN 0.084 nan 8.180 nan 0.000 0.399 123 V N 6.933 126.771 119.914 -0.126 0.000 2.389 123 V HA 0.222 4.337 4.120 -0.008 0.000 0.264 123 V C 0.013 175.959 176.094 -0.246 0.000 1.049 123 V CA 0.427 62.527 62.300 -0.332 0.000 0.932 123 V CB 0.898 32.072 31.823 -1.082 0.000 1.011 123 V HN 0.430 nan 8.190 nan 0.000 0.475 124 D N 3.212 123.655 120.400 0.073 0.000 2.653 124 D HA 0.505 5.141 4.640 -0.008 0.000 0.258 124 D C 0.326 176.686 176.300 0.099 0.000 1.252 124 D CA -0.005 54.104 54.000 0.181 0.000 0.777 124 D CB 2.517 43.665 40.800 0.579 0.000 1.339 124 D HN 0.370 nan 8.370 nan 0.000 0.422 125 A N 0.852 123.654 122.820 -0.031 0.000 2.147 125 A HA 0.165 4.481 4.320 -0.008 0.000 0.211 125 A C 0.143 177.463 177.584 -0.440 0.000 1.160 125 A CA 0.846 52.713 52.037 -0.284 0.000 0.781 125 A CB -0.268 18.461 19.000 -0.451 0.000 0.842 125 A HN 0.520 nan 8.150 nan 0.000 0.475 126 H N -1.951 117.176 119.070 0.096 0.000 2.569 126 H HA 0.410 4.974 4.556 0.013 0.000 0.357 126 H C 1.256 176.580 175.328 -0.006 0.000 1.153 126 H CA 0.093 56.159 56.048 0.030 0.000 1.193 126 H CB 1.394 31.192 29.762 0.060 0.000 1.602 126 H HN 0.127 nan 8.280 nan 0.000 0.523 127 T N -2.352 112.121 114.554 -0.135 0.000 2.985 127 T HA -0.065 4.280 4.350 -0.008 0.000 0.266 127 T C 0.227 174.788 174.700 -0.231 0.000 1.076 127 T CA 0.510 62.299 62.100 -0.517 0.000 1.135 127 T CB -0.211 68.278 68.868 -0.633 0.000 0.890 127 T HN 0.700 nan 8.240 nan 0.000 0.480 128 D N 0.269 120.626 120.400 -0.072 0.000 2.708 128 D HA -0.147 4.488 4.640 -0.008 0.000 0.236 128 D C 0.098 176.308 176.300 -0.150 0.000 1.146 128 D CA 0.424 54.382 54.000 -0.069 0.000 0.662 128 D CB -1.690 39.148 40.800 0.064 0.000 1.059 128 D HN 0.590 nan 8.370 nan 0.000 0.428 129 I N -0.831 119.647 120.570 -0.153 0.000 3.936 129 I HA 0.015 4.180 4.170 -0.008 0.000 0.330 129 I C 0.224 176.252 176.117 -0.148 0.000 1.509 129 I CA -0.269 60.939 61.300 -0.153 0.000 1.126 129 I CB 0.173 38.090 38.000 -0.138 0.000 1.115 129 I HN -0.115 nan 8.210 nan 0.000 0.424 130 N N 2.084 120.708 118.700 -0.128 0.000 2.492 130 N HA 0.077 4.813 4.740 -0.008 0.000 0.260 130 N C 0.184 175.564 175.510 -0.217 0.000 1.215 130 N CA 0.456 53.428 53.050 -0.131 0.000 0.923 130 N CB 1.005 39.441 38.487 -0.085 0.000 1.092 130 N HN 0.255 nan 8.380 nan 0.000 0.448 131 T N -0.932 113.456 114.554 -0.276 0.000 2.881 131 T HA 0.342 4.688 4.350 -0.008 0.000 0.278 131 T C -1.840 172.652 174.700 -0.346 0.000 0.982 131 T CA -1.731 60.055 62.100 -0.524 0.000 0.989 131 T CB 1.620 70.182 68.868 -0.509 0.000 1.058 131 T HN 0.138 nan 8.240 nan 0.000 0.529 132 P HA 0.019 nan 4.420 nan 0.000 0.220 132 P C 1.230 178.521 177.300 -0.015 0.000 1.144 132 P CA 0.876 63.927 63.100 -0.082 0.000 0.800 132 P CB -0.061 31.687 31.700 0.081 0.000 0.772 133 L N -1.914 119.281 121.223 -0.046 0.000 2.375 133 L HA 0.040 4.375 4.340 -0.008 0.000 0.215 133 L C 1.900 178.743 176.870 -0.044 0.000 1.108 133 L CA 1.541 56.369 54.840 -0.019 0.000 0.830 133 L CB -0.912 41.151 42.059 0.007 0.000 0.959 133 L HN 0.098 nan 8.230 nan 0.000 0.457 134 T N -4.426 110.086 114.554 -0.069 0.000 3.069 134 T HA 0.048 4.394 4.350 -0.008 0.000 0.252 134 T C 0.878 175.548 174.700 -0.049 0.000 1.053 134 T CA -0.073 61.990 62.100 -0.062 0.000 0.964 134 T CB -0.439 68.388 68.868 -0.069 0.000 1.005 134 T HN 0.212 nan 8.240 nan 0.000 0.532 135 T N -0.029 114.501 114.554 -0.041 0.000 2.907 135 T HA 0.413 4.758 4.350 -0.008 0.000 0.298 135 T C 1.036 175.730 174.700 -0.008 0.000 1.017 135 T CA -0.544 61.544 62.100 -0.019 0.000 1.118 135 T CB 1.531 70.398 68.868 -0.001 0.000 0.948 135 T HN 0.037 nan 8.240 nan 0.000 0.531 136 S N 1.500 117.198 115.700 -0.002 0.000 2.478 136 S HA 0.145 4.610 4.470 -0.008 0.000 0.222 136 S C 1.099 175.706 174.600 0.012 0.000 1.008 136 S CA 0.067 58.267 58.200 0.000 0.000 0.928 136 S CB -0.074 63.126 63.200 0.001 0.000 0.781 136 S HN 1.001 nan 8.310 nan 0.000 0.518 137 S N -0.122 115.593 115.700 0.024 0.000 2.566 137 S HA 0.675 5.141 4.470 -0.008 0.000 0.298 137 S C 0.587 175.216 174.600 0.049 0.000 1.083 137 S CA -0.509 57.714 58.200 0.037 0.000 0.978 137 S CB 1.657 64.888 63.200 0.052 0.000 1.073 137 S HN 0.138 nan 8.310 nan 0.000 0.491 138 G N 0.900 109.734 108.800 0.056 0.000 3.262 138 G HA2 0.106 4.061 3.960 -0.008 0.000 0.228 138 G HA3 0.106 4.061 3.960 -0.008 0.000 0.228 138 G C -0.045 174.915 174.900 0.099 0.000 1.197 138 G CA -0.570 44.575 45.100 0.076 0.000 0.819 138 G HN 0.678 nan 8.290 nan 0.000 0.531 139 N N 1.109 119.874 118.700 0.109 0.000 2.427 139 N HA 0.077 4.812 4.740 -0.008 0.000 0.269 139 N C 1.267 176.913 175.510 0.228 0.000 1.235 139 N CA -0.021 53.128 53.050 0.165 0.000 0.934 139 N CB 1.659 40.267 38.487 0.202 0.000 1.121 139 N HN 0.097 nan 8.380 nan 0.000 0.480 140 L N 1.740 123.083 121.223 0.200 0.000 2.275 140 L HA -0.143 4.192 4.340 -0.008 0.000 0.215 140 L C 1.959 178.963 176.870 0.224 0.000 1.119 140 L CA 0.834 55.776 54.840 0.171 0.000 0.790 140 L CB -0.419 41.719 42.059 0.132 0.000 0.919 140 L HN 0.714 nan 8.230 nan 0.000 0.443 141 H N -2.214 116.919 119.070 0.106 0.000 2.561 141 H HA 0.002 4.569 4.556 0.018 0.000 0.278 141 H C 1.640 177.044 175.328 0.128 0.000 1.014 141 H CA 0.595 56.729 56.048 0.143 0.000 1.211 141 H CB -0.063 29.784 29.762 0.143 0.000 1.365 141 H HN 0.192 nan 8.280 nan 0.000 0.594 142 G N -0.128 108.642 108.800 -0.050 0.000 3.453 142 G HA2 0.079 4.035 3.960 -0.008 0.000 0.263 142 G HA3 0.079 4.035 3.960 -0.008 0.000 0.263 142 G C 0.580 175.453 174.900 -0.044 0.000 1.060 142 G CA -0.303 44.698 45.100 -0.165 0.000 0.793 142 G HN 0.492 nan 8.290 nan 0.000 0.532 143 Q N -0.534 119.281 119.800 0.025 0.000 2.103 143 Q HA 0.099 4.434 4.340 -0.008 0.000 0.219 143 Q C -1.509 174.567 176.000 0.126 0.000 0.784 143 Q CA -0.893 54.936 55.803 0.044 0.000 1.014 143 Q CB 1.102 29.902 28.738 0.104 0.000 1.183 143 Q HN 0.192 nan 8.270 nan 0.000 0.469 144 P HA -0.226 nan 4.420 nan 0.000 0.215 144 P C 1.401 178.755 177.300 0.090 0.000 1.163 144 P CA 1.353 64.523 63.100 0.118 0.000 0.894 144 P CB 0.107 31.917 31.700 0.184 0.000 0.791 145 V N -0.410 119.437 119.914 -0.112 0.000 2.720 145 V HA -0.208 3.907 4.120 -0.008 0.000 0.256 145 V C 2.380 178.421 176.094 -0.087 0.000 1.082 145 V CA 1.932 64.117 62.300 -0.192 0.000 1.101 145 V CB -1.820 29.746 31.823 -0.429 0.000 0.693 145 V HN 0.123 nan 8.190 nan 0.000 0.479 146 A N -0.848 121.920 122.820 -0.086 0.000 2.066 146 A HA -0.061 4.254 4.320 -0.008 0.000 0.218 146 A C 1.879 179.339 177.584 -0.208 0.000 1.157 146 A CA 1.278 53.186 52.037 -0.215 0.000 0.670 146 A CB -0.515 18.226 19.000 -0.430 0.000 0.804 146 A HN 0.501 nan 8.150 nan 0.000 0.453 147 F N -0.807 119.074 119.950 -0.116 0.000 2.698 147 F HA 0.221 4.701 4.527 -0.079 0.000 0.295 147 F C 1.732 177.531 175.800 -0.002 0.000 1.124 147 F CA 0.542 58.536 58.000 -0.011 0.000 1.426 147 F CB 0.073 39.030 39.000 -0.072 0.000 1.120 147 F HN 0.080 nan 8.300 nan 0.000 0.583 148 L N -0.869 120.439 121.223 0.142 0.000 2.463 148 L HA 0.123 4.458 4.340 -0.008 0.000 0.219 148 L C 0.572 177.460 176.870 0.030 0.000 1.088 148 L CA 0.127 55.012 54.840 0.075 0.000 0.849 148 L CB -0.007 42.088 42.059 0.060 0.000 1.012 148 L HN -0.083 nan 8.230 nan 0.000 0.468 149 L N 1.084 122.313 121.223 0.011 0.000 2.360 149 L HA 0.038 4.374 4.340 -0.008 0.000 0.276 149 L C 1.249 178.123 176.870 0.007 0.000 1.121 149 L CA 0.110 54.949 54.840 -0.003 0.000 0.845 149 L CB 1.168 43.214 42.059 -0.021 0.000 1.143 149 L HN 0.133 nan 8.230 nan 0.000 0.452 150 K N 1.984 122.383 120.400 -0.001 0.000 2.097 150 K HA -0.185 4.130 4.320 -0.008 0.000 0.206 150 K C 1.402 177.997 176.600 -0.008 0.000 1.049 150 K CA 1.368 57.651 56.287 -0.007 0.000 0.933 150 K CB 0.128 32.623 32.500 -0.009 0.000 0.717 150 K HN 0.514 nan 8.250 nan 0.000 0.442 151 E N 0.390 120.587 120.200 -0.005 0.000 2.333 151 E HA -0.118 4.227 4.350 -0.008 0.000 0.198 151 E C 0.848 177.452 176.600 0.008 0.000 1.007 151 E CA 0.647 57.044 56.400 -0.005 0.000 0.845 151 E CB 0.112 29.807 29.700 -0.009 0.000 0.766 151 E HN 0.044 nan 8.360 nan 0.000 0.507 152 L N 0.091 121.330 121.223 0.026 0.000 2.667 152 L HA 0.161 4.496 4.340 -0.008 0.000 0.232 152 L C 0.307 177.240 176.870 0.105 0.000 1.138 152 L CA 0.073 54.962 54.840 0.082 0.000 0.921 152 L CB -0.148 41.961 42.059 0.084 0.000 1.180 152 L HN -0.163 nan 8.230 nan 0.000 0.487 153 K N 0.024 120.420 120.400 -0.006 0.000 2.436 153 K HA 0.333 4.648 4.320 -0.008 0.000 0.282 153 K C 1.355 177.836 176.600 -0.198 0.000 1.044 153 K CA 1.012 57.224 56.287 -0.125 0.000 1.028 153 K CB 0.040 32.482 32.500 -0.096 0.000 0.919 153 K HN 0.257 nan 8.250 nan 0.000 0.474 154 G N 3.864 112.412 108.800 -0.420 0.000 2.184 154 G HA2 -0.274 3.681 3.960 -0.008 0.000 0.264 154 G HA3 -0.274 3.681 3.960 -0.008 0.000 0.264 154 G C 0.566 175.320 174.900 -0.242 0.000 0.975 154 G CA 0.345 45.229 45.100 -0.359 0.000 0.642 154 G HN 0.634 nan 8.290 nan 0.000 0.536 155 K N -0.190 120.136 120.400 -0.124 0.000 2.569 155 K HA 0.317 4.633 4.320 -0.008 0.000 0.193 155 K C 0.384 177.100 176.600 0.193 0.000 1.026 155 K CA 0.808 57.133 56.287 0.063 0.000 1.093 155 K CB -0.554 32.026 32.500 0.134 0.000 0.849 155 K HN 0.845 nan 8.250 nan 0.000 0.509 156 F N -1.231 118.664 119.950 -0.091 0.000 2.678 156 F HA 0.472 5.029 4.527 0.050 0.000 0.308 156 F C -2.996 172.773 175.800 -0.050 0.000 1.118 156 F CA -2.967 54.987 58.000 -0.078 0.000 0.959 156 F CB 0.355 39.273 39.000 -0.137 0.000 1.305 156 F HN -0.254 nan 8.300 nan 0.000 0.443 157 P HA 0.108 nan 4.420 nan 0.000 0.270 157 P C -0.789 176.510 177.300 -0.001 0.000 1.223 157 P CA -0.042 63.123 63.100 0.107 0.000 0.785 157 P CB 0.789 32.696 31.700 0.345 0.000 0.923 158 D N 0.145 120.491 120.400 -0.090 0.000 2.399 158 D HA 0.174 4.810 4.640 -0.008 0.000 0.241 158 D C -0.082 175.999 176.300 -0.365 0.000 1.133 158 D CA 0.143 54.036 54.000 -0.179 0.000 0.890 158 D CB 0.744 41.471 40.800 -0.122 0.000 1.201 158 D HN 0.015 nan 8.370 nan 0.000 0.432 159 V N 3.067 122.803 119.914 -0.298 0.000 2.459 159 V HA 0.243 4.358 4.120 -0.008 0.000 0.295 159 V C -2.215 173.825 176.094 -0.090 0.000 1.029 159 V CA -1.889 60.102 62.300 -0.516 0.000 0.874 159 V CB 1.740 33.443 31.823 -0.200 0.000 0.985 159 V HN 0.368 nan 8.190 nan 0.000 0.438 160 P HA 0.189 nan 4.420 nan 0.000 0.257 160 P C 0.925 178.312 177.300 0.145 0.000 1.189 160 P CA 1.503 64.624 63.100 0.035 0.000 0.780 160 P CB 0.156 31.893 31.700 0.061 0.000 0.772 161 G N 2.029 110.891 108.800 0.103 0.000 2.231 161 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.206 161 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.206 161 G C 0.434 175.247 174.900 -0.145 0.000 0.996 161 G CA -0.474 44.618 45.100 -0.013 0.000 0.645 161 G HN 0.421 nan 8.290 nan 0.000 0.498 162 F N 2.243 122.196 119.950 0.006 0.000 2.653 162 F HA 0.244 4.781 4.527 0.017 0.000 0.304 162 F C 2.332 177.934 175.800 -0.330 0.000 1.092 162 F CA 0.825 58.692 58.000 -0.222 0.000 1.279 162 F CB 0.588 39.563 39.000 -0.042 0.000 1.044 162 F HN 0.222 nan 8.300 nan 0.000 0.564 163 S N 0.862 116.569 115.700 0.012 0.000 2.387 163 S HA -0.254 4.211 4.470 -0.008 0.000 0.230 163 S C 1.910 176.497 174.600 -0.021 0.000 1.035 163 S CA 1.398 59.602 58.200 0.007 0.000 1.014 163 S CB -1.150 62.090 63.200 0.066 0.000 0.836 163 S HN 0.711 nan 8.310 nan 0.000 0.466 164 W N 2.253 123.580 121.300 0.045 0.000 2.525 164 W HA 0.246 4.902 4.660 -0.006 0.000 0.259 164 W C -0.115 176.440 176.519 0.059 0.000 1.253 164 W CA -0.227 57.136 57.345 0.030 0.000 1.262 164 W CB -1.130 28.327 29.460 -0.006 0.000 1.122 164 W HN 0.007 nan 8.180 nan 0.000 0.607 165 V N 2.585 122.019 119.914 -0.801 0.000 2.715 165 V HA 0.163 4.278 4.120 -0.008 0.000 0.299 165 V C 0.364 176.351 176.094 -0.179 0.000 1.054 165 V CA 0.714 62.622 62.300 -0.653 0.000 1.077 165 V CB 1.053 32.489 31.823 -0.646 0.000 0.972 165 V HN -0.004 nan 8.190 nan 0.000 0.484 166 T N 6.211 120.727 114.554 -0.064 0.000 2.864 166 T HA 0.395 4.740 4.350 -0.008 0.000 0.299 166 T C -2.677 172.025 174.700 0.003 0.000 1.011 166 T CA -1.282 60.812 62.100 -0.010 0.000 0.975 166 T CB 1.334 70.222 68.868 0.033 0.000 0.962 166 T HN 0.469 nan 8.240 nan 0.000 0.448 167 P HA 0.030 nan 4.420 nan 0.000 0.255 167 P C 0.808 178.115 177.300 0.012 0.000 1.173 167 P CA -0.022 63.084 63.100 0.010 0.000 0.780 167 P CB -0.085 31.613 31.700 -0.003 0.000 0.758 168 C N 3.894 123.206 119.300 0.020 0.000 2.791 168 C HA 0.348 4.803 4.460 -0.008 0.000 0.288 168 C C 0.908 175.902 174.990 0.007 0.000 1.271 168 C CA -0.304 58.725 59.018 0.018 0.000 1.726 168 C CB -0.782 26.976 27.740 0.029 0.000 2.145 168 C HN 0.493 nan 8.230 nan 0.000 0.572 169 I N 1.467 122.040 120.570 0.004 0.000 2.785 169 I HA 0.701 4.866 4.170 -0.008 0.000 0.302 169 I C -0.434 175.680 176.117 -0.005 0.000 1.069 169 I CA -0.639 60.660 61.300 -0.002 0.000 1.045 169 I CB 1.571 39.569 38.000 -0.003 0.000 1.236 169 I HN 0.281 nan 8.210 nan 0.000 0.429 170 S N 3.190 118.887 115.700 -0.004 0.000 2.681 170 S HA 0.711 5.176 4.470 -0.008 0.000 0.299 170 S C 1.125 175.726 174.600 0.001 0.000 1.113 170 S CA -0.200 57.997 58.200 -0.005 0.000 1.013 170 S CB 1.595 64.792 63.200 -0.005 0.000 1.076 170 S HN 1.144 nan 8.310 nan 0.000 0.534 171 A N 0.344 123.166 122.820 0.003 0.000 2.204 171 A HA -0.107 4.208 4.320 -0.008 0.000 0.220 171 A C 1.821 179.441 177.584 0.059 0.000 1.165 171 A CA 1.639 53.687 52.037 0.018 0.000 0.671 171 A CB -0.726 18.282 19.000 0.013 0.000 0.792 171 A HN 0.653 nan 8.150 nan 0.000 0.473 172 K N -0.078 120.351 120.400 0.048 0.000 2.356 172 K HA 0.052 4.367 4.320 -0.008 0.000 0.195 172 K C 0.229 176.864 176.600 0.057 0.000 1.037 172 K CA 0.730 57.054 56.287 0.062 0.000 1.014 172 K CB 0.247 32.742 32.500 -0.009 0.000 0.815 172 K HN 0.447 nan 8.250 nan 0.000 0.507 173 D N -0.231 120.197 120.400 0.047 0.000 2.368 173 D HA 0.103 4.738 4.640 -0.008 0.000 0.218 173 D C -0.118 176.226 176.300 0.074 0.000 1.112 173 D CA 0.053 54.082 54.000 0.048 0.000 0.834 173 D CB 0.726 41.537 40.800 0.018 0.000 0.953 173 D HN 0.172 nan 8.370 nan 0.000 0.505 174 I N 0.456 121.073 120.570 0.079 0.000 2.647 174 I HA 0.328 4.493 4.170 -0.008 0.000 0.295 174 I C -1.609 174.522 176.117 0.024 0.000 1.078 174 I CA -0.813 60.491 61.300 0.005 0.000 1.048 174 I CB 2.356 40.260 38.000 -0.161 0.000 1.239 174 I HN -0.395 nan 8.210 nan 0.000 0.421 175 V N 7.218 127.137 119.914 0.008 0.000 2.623 175 V HA 0.404 4.520 4.120 -0.008 0.000 0.304 175 V C -1.239 174.907 176.094 0.088 0.000 1.054 175 V CA -0.499 61.847 62.300 0.077 0.000 0.882 175 V CB 1.756 33.688 31.823 0.181 0.000 1.002 175 V HN 0.523 nan 8.190 nan 0.000 0.424 176 Y N 4.772 125.196 120.300 0.206 0.000 2.334 176 Y HA 0.707 5.246 4.550 -0.020 0.000 0.328 176 Y C 0.246 176.301 175.900 0.259 0.000 1.130 176 Y CA -0.734 57.502 58.100 0.226 0.000 1.163 176 Y CB 1.587 40.140 38.460 0.154 0.000 1.207 176 Y HN 0.417 nan 8.280 nan 0.000 0.471 177 I N 1.711 122.501 120.570 0.366 0.000 2.512 177 I HA 0.462 4.627 4.170 -0.008 0.000 0.287 177 I C 0.401 176.597 176.117 0.131 0.000 1.069 177 I CA -0.473 60.960 61.300 0.222 0.000 1.056 177 I CB 2.027 40.062 38.000 0.058 0.000 1.229 177 I HN 0.812 nan 8.210 nan 0.000 0.429 178 G N 5.149 114.022 108.800 0.121 0.000 2.192 178 G HA2 -0.171 3.784 3.960 -0.008 0.000 0.193 178 G HA3 -0.171 3.784 3.960 -0.008 0.000 0.193 178 G C 0.170 175.086 174.900 0.027 0.000 0.999 178 G CA -0.744 44.388 45.100 0.054 0.000 0.659 178 G HN 0.468 nan 8.290 nan 0.000 0.503 179 L N 1.191 122.436 121.223 0.037 0.000 2.640 179 L HA 0.188 4.523 4.340 -0.008 0.000 0.280 179 L C 1.652 178.476 176.870 -0.077 0.000 1.229 179 L CA 1.433 56.233 54.840 -0.068 0.000 0.919 179 L CB 0.201 42.176 42.059 -0.141 0.000 1.168 179 L HN 0.577 nan 8.230 nan 0.000 0.496 180 R N 1.832 122.256 120.500 -0.127 0.000 2.464 180 R HA 0.115 4.451 4.340 -0.008 0.000 0.282 180 R C -0.929 175.304 176.300 -0.111 0.000 0.670 180 R CA -0.299 55.741 56.100 -0.099 0.000 0.910 180 R CB 0.044 30.308 30.300 -0.060 0.000 1.533 180 R HN 0.594 nan 8.270 nan 0.000 0.536 181 D N 1.035 121.356 120.400 -0.132 0.000 3.036 181 D HA 0.175 4.811 4.640 -0.008 0.000 0.244 181 D C -1.259 175.031 176.300 -0.016 0.000 1.337 181 D CA -0.133 53.831 54.000 -0.061 0.000 0.829 181 D CB 1.166 41.947 40.800 -0.032 0.000 1.478 181 D HN 0.044 nan 8.370 nan 0.000 0.570 182 V N 1.530 121.408 119.914 -0.060 0.000 2.532 182 V HA 0.464 4.580 4.120 -0.008 0.000 0.295 182 V C 0.544 176.616 176.094 -0.036 0.000 1.041 182 V CA -0.784 61.479 62.300 -0.063 0.000 0.926 182 V CB 1.716 33.472 31.823 -0.112 0.000 0.992 182 V HN 0.286 nan 8.190 nan 0.000 0.457 183 D N 4.575 124.962 120.400 -0.022 0.000 2.329 183 D HA 0.253 4.889 4.640 -0.008 0.000 0.246 183 D C -1.584 174.716 176.300 0.000 0.000 1.111 183 D CA -1.582 52.410 54.000 -0.014 0.000 0.941 183 D CB 1.405 42.196 40.800 -0.015 0.000 1.169 183 D HN 0.223 nan 8.370 nan 0.000 0.441 184 P HA -0.121 nan 4.420 nan 0.000 0.214 184 P C 1.440 178.780 177.300 0.067 0.000 1.163 184 P CA 1.551 64.665 63.100 0.023 0.000 0.889 184 P CB 0.123 31.818 31.700 -0.008 0.000 0.790 185 G N 0.005 108.816 108.800 0.019 0.000 2.476 185 G HA2 -0.300 3.655 3.960 -0.008 0.000 0.218 185 G HA3 -0.300 3.655 3.960 -0.008 0.000 0.218 185 G C 1.456 176.396 174.900 0.067 0.000 1.164 185 G CA 0.995 46.107 45.100 0.021 0.000 0.768 185 G HN 0.298 nan 8.290 nan 0.000 0.560 186 E N -0.606 119.603 120.200 0.015 0.000 2.058 186 E HA -0.184 4.161 4.350 -0.008 0.000 0.194 186 E C 2.226 178.810 176.600 -0.026 0.000 0.997 186 E CA 0.890 57.272 56.400 -0.029 0.000 0.801 186 E CB -0.362 29.292 29.700 -0.078 0.000 0.746 186 E HN 0.564 nan 8.360 nan 0.000 0.450 187 H N -0.288 118.733 119.070 -0.080 0.000 2.457 187 H HA -0.184 4.365 4.556 -0.013 0.000 0.297 187 H C 1.911 177.220 175.328 -0.032 0.000 1.092 187 H CA 1.498 57.483 56.048 -0.104 0.000 1.309 187 H CB 0.007 29.712 29.762 -0.094 0.000 1.382 187 H HN 0.262 nan 8.280 nan 0.000 0.535 188 Y N 0.952 121.225 120.300 -0.044 0.000 2.153 188 Y HA -0.138 4.403 4.550 -0.015 0.000 0.289 188 Y C 2.612 178.448 175.900 -0.107 0.000 1.127 188 Y CA 1.572 59.636 58.100 -0.061 0.000 1.131 188 Y CB -0.532 37.918 38.460 -0.016 0.000 0.995 188 Y HN 0.068 nan 8.280 nan 0.000 0.505 189 I N 0.909 121.490 120.570 0.017 0.000 2.118 189 I HA -0.347 3.819 4.170 -0.008 0.000 0.241 189 I C 2.486 178.506 176.117 -0.162 0.000 1.070 189 I CA 2.253 63.511 61.300 -0.069 0.000 1.327 189 I CB -0.656 37.338 38.000 -0.009 0.000 1.034 189 I HN 0.439 nan 8.210 nan 0.000 0.405 190 I N -1.495 118.968 120.570 -0.179 0.000 2.493 190 I HA -0.173 3.993 4.170 -0.008 0.000 0.254 190 I C 2.275 178.293 176.117 -0.164 0.000 1.160 190 I CA 1.319 62.527 61.300 -0.152 0.000 1.445 190 I CB -0.385 37.493 38.000 -0.203 0.000 1.086 190 I HN 0.066 nan 8.210 nan 0.000 0.433 191 K N 1.234 121.456 120.400 -0.297 0.000 2.076 191 K HA 0.034 4.349 4.320 -0.008 0.000 0.204 191 K C 2.164 178.616 176.600 -0.245 0.000 1.051 191 K CA 1.601 57.728 56.287 -0.266 0.000 0.949 191 K CB -0.728 31.556 32.500 -0.361 0.000 0.726 191 K HN 0.333 nan 8.250 nan 0.000 0.443 192 T N 2.118 116.453 114.554 -0.364 0.000 2.708 192 T HA -0.089 4.256 4.350 -0.008 0.000 0.266 192 T C 1.657 176.242 174.700 -0.192 0.000 1.037 192 T CA 1.001 62.889 62.100 -0.353 0.000 1.146 192 T CB -0.098 68.431 68.868 -0.565 0.000 0.865 192 T HN -0.050 nan 8.240 nan 0.000 0.435 193 L N 0.511 121.644 121.223 -0.150 0.000 2.552 193 L HA 0.294 4.629 4.340 -0.008 0.000 0.227 193 L C 1.909 178.750 176.870 -0.048 0.000 1.146 193 L CA 0.794 55.587 54.840 -0.078 0.000 0.858 193 L CB -1.104 40.923 42.059 -0.053 0.000 0.969 193 L HN 0.508 nan 8.230 nan 0.000 0.451 194 G N -0.094 108.670 108.800 -0.059 0.000 2.176 194 G HA2 -0.300 3.656 3.960 -0.008 0.000 0.252 194 G HA3 -0.300 3.656 3.960 -0.008 0.000 0.252 194 G C 0.487 175.386 174.900 -0.002 0.000 1.024 194 G CA 0.158 45.237 45.100 -0.035 0.000 0.755 194 G HN 0.328 nan 8.290 nan 0.000 0.507 195 I N -0.132 120.455 120.570 0.027 0.000 2.710 195 I HA 0.162 4.327 4.170 -0.008 0.000 0.286 195 I C 0.915 177.058 176.117 0.044 0.000 1.181 195 I CA -0.105 61.240 61.300 0.076 0.000 1.430 195 I CB 0.694 38.778 38.000 0.139 0.000 1.367 195 I HN 0.062 nan 8.210 nan 0.000 0.577 196 K N 6.921 127.278 120.400 -0.071 0.000 2.276 196 K HA 0.328 4.643 4.320 -0.008 0.000 0.283 196 K C -1.169 175.351 176.600 -0.134 0.000 1.044 196 K CA -0.039 56.026 56.287 -0.370 0.000 0.944 196 K CB 0.494 32.471 32.500 -0.873 0.000 1.012 196 K HN 0.432 nan 8.250 nan 0.000 0.472 197 Y N 0.967 121.087 120.300 -0.300 0.000 2.581 197 Y HA 0.593 5.143 4.550 -0.000 0.000 0.337 197 Y C -1.690 173.987 175.900 -0.371 0.000 1.108 197 Y CA -1.638 56.389 58.100 -0.121 0.000 1.033 197 Y CB 0.896 39.355 38.460 -0.003 0.000 1.318 197 Y HN 0.313 nan 8.280 nan 0.000 0.459 198 F N 2.478 122.548 119.950 0.201 0.000 2.532 198 F HA 0.547 5.067 4.527 -0.011 0.000 0.365 198 F C 0.440 176.345 175.800 0.175 0.000 1.112 198 F CA -0.682 57.384 58.000 0.110 0.000 1.082 198 F CB 1.546 40.559 39.000 0.021 0.000 1.319 198 F HN 0.732 nan 8.300 nan 0.000 0.457 199 S N 2.447 118.354 115.700 0.345 0.000 2.641 199 S HA 0.205 4.670 4.470 -0.008 0.000 0.261 199 S C 1.488 176.177 174.600 0.148 0.000 1.257 199 S CA -0.772 57.542 58.200 0.191 0.000 0.983 199 S CB 0.746 64.024 63.200 0.129 0.000 0.990 199 S HN 0.498 nan 8.310 nan 0.000 0.572 200 M N 1.267 120.916 119.600 0.082 0.000 2.149 200 M HA -0.087 4.388 4.480 -0.008 0.000 0.261 200 M C 2.539 178.881 176.300 0.070 0.000 1.064 200 M CA 2.222 57.562 55.300 0.066 0.000 1.102 200 M CB -2.451 30.172 32.600 0.038 0.000 1.369 200 M HN 1.034 nan 8.290 nan 0.000 0.408 201 T N -1.347 113.249 114.554 0.069 0.000 2.915 201 T HA -0.136 4.209 4.350 -0.008 0.000 0.269 201 T C 1.592 176.338 174.700 0.076 0.000 1.071 201 T CA 1.620 63.756 62.100 0.061 0.000 1.132 201 T CB 0.065 68.964 68.868 0.052 0.000 0.878 201 T HN 0.278 nan 8.240 nan 0.000 0.479 202 E N 0.506 120.774 120.200 0.113 0.000 2.112 202 E HA 0.098 4.443 4.350 -0.008 0.000 0.190 202 E C 2.364 179.052 176.600 0.147 0.000 0.979 202 E CA 0.673 57.154 56.400 0.136 0.000 0.814 202 E CB -0.356 29.454 29.700 0.183 0.000 0.762 202 E HN 0.409 nan 8.360 nan 0.000 0.460 203 V N 1.725 121.719 119.914 0.133 0.000 2.343 203 V HA -0.250 3.865 4.120 -0.008 0.000 0.247 203 V C 1.440 177.558 176.094 0.040 0.000 1.051 203 V CA 1.934 64.275 62.300 0.069 0.000 1.036 203 V CB -0.485 31.366 31.823 0.048 0.000 0.654 203 V HN 0.223 nan 8.190 nan 0.000 0.451 204 D N 0.165 120.591 120.400 0.044 0.000 2.097 204 D HA -0.188 4.447 4.640 -0.008 0.000 0.195 204 D C 2.126 178.441 176.300 0.026 0.000 0.989 204 D CA 1.662 55.679 54.000 0.029 0.000 0.827 204 D CB -0.237 40.581 40.800 0.030 0.000 0.966 204 D HN 0.461 nan 8.370 nan 0.000 0.456 205 K N 0.548 120.970 120.400 0.037 0.000 2.002 205 K HA -0.099 4.216 4.320 -0.008 0.000 0.209 205 K C 2.223 178.839 176.600 0.028 0.000 1.048 205 K CA 0.980 57.286 56.287 0.031 0.000 0.930 205 K CB -0.115 32.406 32.500 0.036 0.000 0.714 205 K HN 0.095 nan 8.250 nan 0.000 0.438 206 L N -0.442 120.806 121.223 0.042 0.000 2.202 206 L HA 0.183 4.518 4.340 -0.008 0.000 0.205 206 L C 0.804 177.672 176.870 -0.002 0.000 1.083 206 L CA 0.351 55.210 54.840 0.032 0.000 0.790 206 L CB -0.139 41.961 42.059 0.068 0.000 0.942 206 L HN 0.564 nan 8.230 nan 0.000 0.452 207 G N 0.003 108.792 108.800 -0.017 0.000 2.784 207 G HA2 -0.188 3.767 3.960 -0.008 0.000 0.686 207 G HA3 -0.188 3.767 3.960 -0.008 0.000 0.686 207 G C -0.043 174.804 174.900 -0.088 0.000 1.156 207 G CA -0.347 44.719 45.100 -0.056 0.000 0.757 207 G HN -0.036 nan 8.290 nan 0.000 0.642 208 I N 2.209 122.706 120.570 -0.123 0.000 2.423 208 I HA 0.019 4.185 4.170 -0.008 0.000 0.254 208 I C 2.472 178.533 176.117 -0.092 0.000 1.151 208 I CA 3.102 64.328 61.300 -0.123 0.000 1.421 208 I CB -0.557 37.364 38.000 -0.131 0.000 1.079 208 I HN 0.906 nan 8.210 nan 0.000 0.431 209 G N -0.220 108.484 108.800 -0.160 0.000 2.414 209 G HA2 -0.306 3.649 3.960 -0.008 0.000 0.215 209 G HA3 -0.306 3.649 3.960 -0.008 0.000 0.215 209 G C 1.728 176.640 174.900 0.020 0.000 1.188 209 G CA 0.894 45.985 45.100 -0.014 0.000 0.783 209 G HN 0.311 nan 8.290 nan 0.000 0.537 210 K N 0.487 120.868 120.400 -0.032 0.000 2.097 210 K HA 0.007 4.322 4.320 -0.008 0.000 0.206 210 K C 2.499 179.043 176.600 -0.094 0.000 1.049 210 K CA 1.095 57.368 56.287 -0.023 0.000 0.933 210 K CB -0.717 31.783 32.500 -0.001 0.000 0.717 210 K HN 0.177 nan 8.250 nan 0.000 0.442 211 V N 0.785 120.578 119.914 -0.201 0.000 2.255 211 V HA -0.299 3.816 4.120 -0.008 0.000 0.247 211 V C 2.385 178.108 176.094 -0.618 0.000 1.051 211 V CA 1.950 63.908 62.300 -0.571 0.000 1.018 211 V CB -0.478 30.963 31.823 -0.636 0.000 0.641 211 V HN 0.338 nan 8.190 nan 0.000 0.445 212 M N -0.597 118.766 119.600 -0.395 0.000 2.149 212 M HA -0.179 4.296 4.480 -0.008 0.000 0.261 212 M C 2.122 178.134 176.300 -0.480 0.000 1.064 212 M CA 1.542 56.541 55.300 -0.502 0.000 1.102 212 M CB -1.287 31.131 32.600 -0.304 0.000 1.369 212 M HN 0.491 nan 8.290 nan 0.000 0.408 213 E N 0.285 120.382 120.200 -0.172 0.000 2.031 213 E HA -0.205 4.140 4.350 -0.008 0.000 0.193 213 E C 1.899 178.509 176.600 0.016 0.000 0.994 213 E CA 1.448 57.845 56.400 -0.005 0.000 0.800 213 E CB 0.117 29.842 29.700 0.041 0.000 0.752 213 E HN 0.544 nan 8.360 nan 0.000 0.447 214 E N -0.518 119.676 120.200 -0.009 0.000 2.051 214 E HA -0.194 4.151 4.350 -0.008 0.000 0.192 214 E C 2.270 178.965 176.600 0.160 0.000 0.991 214 E CA 1.762 58.234 56.400 0.121 0.000 0.799 214 E CB -0.226 29.628 29.700 0.256 0.000 0.748 214 E HN 0.421 nan 8.360 nan 0.000 0.449 215 T N -0.547 114.002 114.554 -0.009 0.000 2.778 215 T HA -0.195 4.151 4.350 -0.008 0.000 0.269 215 T C 1.650 176.464 174.700 0.190 0.000 1.050 215 T CA 1.135 63.277 62.100 0.070 0.000 1.137 215 T CB -0.350 68.411 68.868 -0.177 0.000 0.860 215 T HN -0.018 nan 8.240 nan 0.000 0.468 216 F N 2.640 122.651 119.950 0.102 0.000 2.128 216 F HA 0.121 4.643 4.527 -0.008 0.000 0.295 216 F C 3.116 178.967 175.800 0.085 0.000 1.100 216 F CA 0.570 58.615 58.000 0.075 0.000 1.260 216 F CB -1.186 37.830 39.000 0.027 0.000 1.009 216 F HN 0.383 nan 8.300 nan 0.000 0.476 217 S N -1.018 114.859 115.700 0.296 0.000 2.447 217 S HA -0.255 4.211 4.470 -0.008 0.000 0.233 217 S C 1.931 176.640 174.600 0.182 0.000 1.006 217 S CA 0.904 59.219 58.200 0.191 0.000 0.957 217 S CB -1.318 61.976 63.200 0.158 0.000 0.773 217 S HN 0.486 nan 8.310 nan 0.000 0.507 218 Y N 1.592 121.963 120.300 0.118 0.000 2.337 218 Y HA 0.325 4.870 4.550 -0.009 0.000 0.293 218 Y C 1.726 177.677 175.900 0.085 0.000 1.123 218 Y CA 0.934 59.089 58.100 0.090 0.000 1.201 218 Y CB -0.018 38.502 38.460 0.100 0.000 1.011 218 Y HN 0.208 nan 8.280 nan 0.000 0.545 219 L N -0.754 120.557 121.223 0.146 0.000 2.556 219 L HA 0.127 4.462 4.340 -0.008 0.000 0.226 219 L C 0.957 177.849 176.870 0.036 0.000 1.089 219 L CA 0.244 55.121 54.840 0.062 0.000 0.864 219 L CB 0.295 42.483 42.059 0.215 0.000 1.067 219 L HN 0.181 nan 8.230 nan 0.000 0.477 220 L N -1.950 119.314 121.223 0.068 0.000 3.086 220 L HA 0.321 4.656 4.340 -0.008 0.000 0.274 220 L C 2.216 179.092 176.870 0.009 0.000 1.184 220 L CA 0.173 55.028 54.840 0.025 0.000 1.002 220 L CB -0.026 42.040 42.059 0.012 0.000 1.383 220 L HN 0.095 nan 8.230 nan 0.000 0.582 221 G N 1.218 110.029 108.800 0.019 0.000 2.574 221 G HA2 -0.285 3.671 3.960 -0.008 0.000 0.220 221 G HA3 -0.285 3.671 3.960 -0.008 0.000 0.220 221 G C 1.711 176.605 174.900 -0.010 0.000 1.173 221 G CA 1.047 46.155 45.100 0.012 0.000 0.772 221 G HN 0.261 nan 8.290 nan 0.000 0.585 222 R N 0.223 120.706 120.500 -0.030 0.000 2.046 222 R HA 0.150 4.485 4.340 -0.008 0.000 0.223 222 R C 1.088 177.373 176.300 -0.025 0.000 1.179 222 R CA 1.068 57.151 56.100 -0.030 0.000 0.952 222 R CB -0.102 30.173 30.300 -0.042 0.000 0.843 222 R HN 0.382 nan 8.270 nan 0.000 0.439 223 K N 1.441 121.824 120.400 -0.029 0.000 2.292 223 K HA 0.265 4.580 4.320 -0.008 0.000 0.257 223 K C -1.187 175.399 176.600 -0.023 0.000 0.940 223 K CA -0.700 55.573 56.287 -0.023 0.000 0.811 223 K CB 1.943 34.431 32.500 -0.020 0.000 1.120 223 K HN -0.335 nan 8.250 nan 0.000 0.428 224 K N 3.203 123.587 120.400 -0.026 0.000 2.368 224 K HA 0.117 4.432 4.320 -0.008 0.000 0.282 224 K C -0.399 176.186 176.600 -0.024 0.000 1.035 224 K CA -0.000 56.265 56.287 -0.036 0.000 0.973 224 K CB 0.574 33.050 32.500 -0.041 0.000 0.957 224 K HN 0.780 nan 8.250 nan 0.000 0.474 225 R N 2.586 123.071 120.500 -0.025 0.000 2.764 225 R HA 0.536 4.872 4.340 -0.008 0.000 0.270 225 R C -2.949 173.338 176.300 -0.022 0.000 1.014 225 R CA -2.320 53.772 56.100 -0.013 0.000 0.904 225 R CB 0.227 30.526 30.300 -0.001 0.000 1.236 225 R HN 0.278 nan 8.270 nan 0.000 0.466 226 P HA 0.150 nan 4.420 nan 0.000 0.266 226 P C -0.538 176.773 177.300 0.019 0.000 1.195 226 P CA 0.115 63.185 63.100 -0.050 0.000 0.768 226 P CB 0.437 32.037 31.700 -0.166 0.000 0.838 227 I N 2.357 122.966 120.570 0.065 0.000 2.404 227 I HA 0.260 4.425 4.170 -0.008 0.000 0.293 227 I C 0.182 176.423 176.117 0.206 0.000 0.992 227 I CA -0.600 60.771 61.300 0.117 0.000 1.149 227 I CB 1.217 39.267 38.000 0.083 0.000 1.315 227 I HN 0.409 nan 8.210 nan 0.000 0.446 228 H N 6.409 125.584 119.070 0.174 0.000 2.595 228 H HA 0.426 4.977 4.556 -0.008 0.000 0.313 228 H C -1.221 174.206 175.328 0.165 0.000 1.023 228 H CA -0.701 55.488 56.048 0.236 0.000 1.218 228 H CB 1.197 31.131 29.762 0.288 0.000 1.403 228 H HN 0.397 nan 8.280 nan 0.000 0.477 229 L N 4.765 125.893 121.223 -0.158 0.000 2.255 229 L HA 0.357 4.693 4.340 -0.008 0.000 0.289 229 L C -0.496 176.338 176.870 -0.060 0.000 1.046 229 L CA 0.109 54.932 54.840 -0.029 0.000 0.816 229 L CB 0.977 43.028 42.059 -0.015 0.000 1.197 229 L HN 0.556 nan 8.230 nan 0.000 0.427 230 S N 5.507 121.234 115.700 0.044 0.000 2.423 230 S HA 0.432 4.897 4.470 -0.008 0.000 0.317 230 S C -0.859 173.611 174.600 -0.216 0.000 1.065 230 S CA -0.425 57.732 58.200 -0.072 0.000 1.111 230 S CB -0.201 62.839 63.200 -0.267 0.000 0.968 230 S HN 0.432 nan 8.310 nan 0.000 0.474 231 F N 4.695 124.498 119.950 -0.246 0.000 2.332 231 F HA 0.359 4.882 4.527 -0.006 0.000 0.368 231 F C 0.091 175.712 175.800 -0.298 0.000 1.110 231 F CA -1.368 56.498 58.000 -0.224 0.000 1.087 231 F CB 0.836 39.748 39.000 -0.146 0.000 1.235 231 F HN 0.437 nan 8.300 nan 0.000 0.470 232 D N 5.098 125.396 120.400 -0.170 0.000 2.339 232 D HA 0.042 4.677 4.640 -0.008 0.000 0.241 232 D C 1.168 177.579 176.300 0.185 0.000 1.183 232 D CA 0.199 54.128 54.000 -0.117 0.000 0.859 232 D CB 1.627 42.393 40.800 -0.055 0.000 1.067 232 D HN 0.455 nan 8.370 nan 0.000 0.484 233 V N 3.835 123.885 119.914 0.227 0.000 2.546 233 V HA -0.282 3.833 4.120 -0.008 0.000 0.254 233 V C 1.413 177.643 176.094 0.227 0.000 1.076 233 V CA 2.344 64.799 62.300 0.258 0.000 1.087 233 V CB -0.399 31.502 31.823 0.129 0.000 0.674 233 V HN 0.661 nan 8.190 nan 0.000 0.470 234 D N -0.779 119.734 120.400 0.188 0.000 2.332 234 D HA 0.071 4.706 4.640 -0.008 0.000 0.244 234 D C 1.656 178.045 176.300 0.148 0.000 1.136 234 D CA 0.872 54.986 54.000 0.190 0.000 0.884 234 D CB -0.232 40.719 40.800 0.252 0.000 0.906 234 D HN 0.363 nan 8.370 nan 0.000 0.520 235 G N -0.116 108.764 108.800 0.134 0.000 2.539 235 G HA2 0.122 4.077 3.960 -0.008 0.000 0.215 235 G HA3 0.122 4.077 3.960 -0.008 0.000 0.215 235 G C 0.744 175.704 174.900 0.101 0.000 1.141 235 G CA -0.219 44.912 45.100 0.052 0.000 0.806 235 G HN 0.269 nan 8.290 nan 0.000 0.533 236 L N 0.775 122.112 121.223 0.190 0.000 2.439 236 L HA 0.265 4.600 4.340 -0.008 0.000 0.261 236 L C 0.162 177.184 176.870 0.253 0.000 1.153 236 L CA -0.845 54.130 54.840 0.226 0.000 0.808 236 L CB 0.820 43.038 42.059 0.264 0.000 1.126 236 L HN 0.068 nan 8.230 nan 0.000 0.460 237 D N 1.739 122.348 120.400 0.348 0.000 2.414 237 D HA 0.037 4.673 4.640 -0.008 0.000 0.242 237 D C -1.758 174.662 176.300 0.201 0.000 1.129 237 D CA -1.319 52.840 54.000 0.264 0.000 0.885 237 D CB 1.884 42.854 40.800 0.283 0.000 1.198 237 D HN 0.224 nan 8.370 nan 0.000 0.437 238 P HA -0.168 nan 4.420 nan 0.000 0.218 238 P C 1.344 178.624 177.300 -0.032 0.000 1.147 238 P CA 0.629 63.757 63.100 0.047 0.000 0.827 238 P CB 0.283 32.001 31.700 0.029 0.000 0.778 239 V N -2.550 117.261 119.914 -0.171 0.000 3.078 239 V HA -0.160 3.956 4.120 -0.008 0.000 0.265 239 V C 1.464 177.251 176.094 -0.511 0.000 1.122 239 V CA 1.629 63.691 62.300 -0.396 0.000 1.141 239 V CB -1.080 30.367 31.823 -0.627 0.000 0.735 239 V HN 0.071 nan 8.190 nan 0.000 0.498 240 F N -0.356 119.628 119.950 0.057 0.000 2.592 240 F HA 0.148 4.669 4.527 -0.010 0.000 0.280 240 F C 1.453 177.297 175.800 0.074 0.000 1.083 240 F CA 0.729 58.772 58.000 0.071 0.000 1.365 240 F CB 0.044 39.128 39.000 0.140 0.000 1.100 240 F HN 0.123 nan 8.300 nan 0.000 0.633 241 T N -1.443 113.263 114.554 0.253 0.000 3.504 241 T HA 0.264 4.609 4.350 -0.008 0.000 0.286 241 T C -2.047 172.723 174.700 0.117 0.000 1.530 241 T CA -1.595 60.609 62.100 0.174 0.000 1.652 241 T CB 0.763 69.747 68.868 0.193 0.000 0.895 241 T HN -0.112 nan 8.240 nan 0.000 0.674 242 P HA 0.022 nan 4.420 nan 0.000 0.219 242 P C 1.059 178.392 177.300 0.055 0.000 1.150 242 P CA 0.528 63.659 63.100 0.052 0.000 0.814 242 P CB -0.090 31.623 31.700 0.021 0.000 0.787 243 A N 0.729 123.582 122.820 0.055 0.000 2.863 243 A HA 0.228 4.543 4.320 -0.008 0.000 0.246 243 A C 0.373 177.993 177.584 0.060 0.000 1.772 243 A CA 0.268 52.335 52.037 0.050 0.000 1.456 243 A CB -1.558 17.468 19.000 0.042 0.000 0.930 243 A HN 0.294 nan 8.150 nan 0.000 0.630 244 T N -3.605 110.992 114.554 0.072 0.000 2.916 244 T HA 0.558 4.903 4.350 -0.008 0.000 0.292 244 T C 1.316 176.066 174.700 0.083 0.000 1.055 244 T CA -0.074 62.078 62.100 0.087 0.000 1.009 244 T CB 1.701 70.640 68.868 0.119 0.000 1.118 244 T HN 0.263 nan 8.240 nan 0.000 0.497 245 G N 0.574 109.426 108.800 0.087 0.000 2.422 245 G HA2 0.094 4.049 3.960 -0.008 0.000 0.218 245 G HA3 0.094 4.049 3.960 -0.008 0.000 0.218 245 G C 0.812 175.771 174.900 0.098 0.000 1.140 245 G CA 0.960 46.105 45.100 0.075 0.000 0.775 245 G HN 1.048 nan 8.290 nan 0.000 0.545 246 T N -0.378 114.260 114.554 0.140 0.000 3.410 246 T HA 0.526 4.871 4.350 -0.008 0.000 0.328 246 T C -2.845 171.989 174.700 0.223 0.000 1.567 246 T CA -1.740 60.459 62.100 0.166 0.000 1.626 246 T CB 2.197 71.137 68.868 0.120 0.000 0.939 246 T HN 0.033 nan 8.240 nan 0.000 0.656 247 P HA 0.462 nan 4.420 nan 0.000 0.275 247 P C -0.745 176.623 177.300 0.113 0.000 1.227 247 P CA -0.372 62.806 63.100 0.131 0.000 0.781 247 P CB 1.650 33.405 31.700 0.091 0.000 0.906 248 V N 3.548 123.513 119.914 0.085 0.000 2.686 248 V HA 0.193 4.308 4.120 -0.008 0.000 0.306 248 V C 0.689 176.804 176.094 0.035 0.000 1.065 248 V CA -0.955 61.373 62.300 0.048 0.000 0.894 248 V CB 2.025 33.849 31.823 0.001 0.000 1.004 248 V HN 0.534 nan 8.190 nan 0.000 0.424 249 V N 1.700 121.631 119.914 0.028 0.000 3.185 249 V HA 0.813 4.928 4.120 -0.008 0.000 0.305 249 V C 1.131 177.241 176.094 0.028 0.000 1.090 249 V CA 0.567 62.883 62.300 0.027 0.000 1.107 249 V CB 0.713 32.546 31.823 0.017 0.000 1.061 249 V HN 2.019 nan 8.190 nan 0.000 0.480 250 G N 1.401 110.224 108.800 0.040 0.000 2.212 250 G HA2 0.018 3.973 3.960 -0.008 0.000 0.255 250 G HA3 0.018 3.973 3.960 -0.008 0.000 0.255 250 G C 0.377 175.311 174.900 0.056 0.000 1.062 250 G CA 0.212 45.338 45.100 0.045 0.000 0.815 250 G HN 1.783 nan 8.290 nan 0.000 0.497 251 G N -1.273 107.577 108.800 0.083 0.000 2.568 251 G HA2 0.711 4.666 3.960 -0.008 0.000 0.293 251 G HA3 0.711 4.666 3.960 -0.008 0.000 0.293 251 G C 0.473 175.445 174.900 0.120 0.000 1.347 251 G CA -1.165 43.988 45.100 0.089 0.000 1.039 251 G HN 0.675 nan 8.290 nan 0.000 0.523 252 L N 0.825 122.110 121.223 0.102 0.000 2.485 252 L HA 0.226 4.562 4.340 -0.008 0.000 0.275 252 L C 1.218 178.141 176.870 0.089 0.000 1.207 252 L CA -0.355 54.532 54.840 0.078 0.000 0.855 252 L CB 0.833 42.923 42.059 0.050 0.000 1.114 252 L HN 0.605 nan 8.230 nan 0.000 0.485 253 S N 1.208 116.907 115.700 -0.002 0.000 2.632 253 S HA 0.098 4.563 4.470 -0.008 0.000 0.271 253 S C 0.820 175.113 174.600 -0.512 0.000 1.260 253 S CA -0.604 57.460 58.200 -0.226 0.000 1.010 253 S CB 0.750 63.915 63.200 -0.059 0.000 0.965 253 S HN 0.570 nan 8.310 nan 0.000 0.534 254 Y N 2.129 121.625 120.300 -1.340 0.000 2.102 254 Y HA -0.245 4.300 4.550 -0.009 0.000 0.280 254 Y C 2.502 178.199 175.900 -0.338 0.000 1.178 254 Y CA 2.177 59.797 58.100 -0.799 0.000 1.146 254 Y CB -0.335 37.648 38.460 -0.795 0.000 0.968 254 Y HN 0.738 nan 8.280 nan 0.000 0.504 255 R N 0.081 120.452 120.500 -0.215 0.000 2.080 255 R HA -0.186 4.149 4.340 -0.008 0.000 0.236 255 R C 2.250 178.478 176.300 -0.121 0.000 1.137 255 R CA 2.048 58.067 56.100 -0.135 0.000 0.943 255 R CB -0.399 29.874 30.300 -0.045 0.000 0.846 255 R HN 0.480 nan 8.270 nan 0.000 0.431 256 E N -0.511 119.628 120.200 -0.102 0.000 2.085 256 E HA -0.168 4.177 4.350 -0.008 0.000 0.194 256 E C 2.080 178.681 176.600 0.002 0.000 0.994 256 E CA 1.155 57.533 56.400 -0.037 0.000 0.801 256 E CB -0.243 29.434 29.700 -0.038 0.000 0.743 256 E HN 0.525 nan 8.360 nan 0.000 0.453 257 G N 1.315 110.076 108.800 -0.063 0.000 2.446 257 G HA2 -0.245 3.710 3.960 -0.008 0.000 0.217 257 G HA3 -0.245 3.710 3.960 -0.008 0.000 0.217 257 G C 1.572 176.434 174.900 -0.063 0.000 1.168 257 G CA 0.545 45.653 45.100 0.013 0.000 0.771 257 G HN 0.096 nan 8.290 nan 0.000 0.551 258 L N -1.109 119.980 121.223 -0.222 0.000 2.141 258 L HA -0.036 4.299 4.340 -0.008 0.000 0.209 258 L C 2.555 179.392 176.870 -0.055 0.000 1.094 258 L CA 0.870 55.583 54.840 -0.213 0.000 0.763 258 L CB -0.414 41.452 42.059 -0.322 0.000 0.908 258 L HN 0.258 nan 8.230 nan 0.000 0.437 259 Y N 0.979 121.207 120.300 -0.119 0.000 2.114 259 Y HA -0.278 4.266 4.550 -0.009 0.000 0.284 259 Y C 2.419 178.295 175.900 -0.039 0.000 1.143 259 Y CA 1.512 59.571 58.100 -0.068 0.000 1.135 259 Y CB -0.255 38.164 38.460 -0.068 0.000 0.980 259 Y HN -0.024 nan 8.280 nan 0.000 0.499 260 I N -0.268 120.326 120.570 0.041 0.000 2.087 260 I HA -0.461 3.704 4.170 -0.008 0.000 0.240 260 I C 2.469 178.558 176.117 -0.045 0.000 1.054 260 I CA 2.427 63.709 61.300 -0.031 0.000 1.311 260 I CB -1.027 37.002 38.000 0.049 0.000 1.024 260 I HN 0.390 nan 8.210 nan 0.000 0.402 261 T N -1.595 112.949 114.554 -0.018 0.000 2.759 261 T HA -0.214 4.131 4.350 -0.008 0.000 0.269 261 T C 1.631 176.287 174.700 -0.073 0.000 1.042 261 T CA 1.530 63.595 62.100 -0.059 0.000 1.140 261 T CB -0.576 68.210 68.868 -0.137 0.000 0.864 261 T HN 0.435 nan 8.240 nan 0.000 0.455 262 E N 0.716 120.852 120.200 -0.107 0.000 2.110 262 E HA -0.120 4.226 4.350 -0.008 0.000 0.193 262 E C 2.548 179.110 176.600 -0.063 0.000 0.988 262 E CA 0.995 57.345 56.400 -0.083 0.000 0.804 262 E CB -0.030 29.605 29.700 -0.109 0.000 0.745 262 E HN 0.484 nan 8.360 nan 0.000 0.458 263 E N 0.540 120.631 120.200 -0.182 0.000 2.107 263 E HA -0.111 4.234 4.350 -0.008 0.000 0.191 263 E C 2.103 178.783 176.600 0.132 0.000 0.982 263 E CA 0.654 57.012 56.400 -0.071 0.000 0.809 263 E CB -0.057 29.549 29.700 -0.158 0.000 0.756 263 E HN 0.358 nan 8.360 nan 0.000 0.459 264 I N 0.411 121.074 120.570 0.155 0.000 2.493 264 I HA -0.257 3.909 4.170 -0.008 0.000 0.254 264 I C 2.382 178.505 176.117 0.011 0.000 1.160 264 I CA 0.769 62.158 61.300 0.148 0.000 1.445 264 I CB -0.242 37.831 38.000 0.122 0.000 1.086 264 I HN 0.078 nan 8.210 nan 0.000 0.433 265 Y N 2.197 122.442 120.300 -0.093 0.000 2.163 265 Y HA -0.216 4.329 4.550 -0.009 0.000 0.288 265 Y C 2.372 178.235 175.900 -0.062 0.000 1.136 265 Y CA 1.516 59.560 58.100 -0.093 0.000 1.147 265 Y CB -0.294 38.112 38.460 -0.090 0.000 0.987 265 Y HN -0.088 nan 8.280 nan 0.000 0.509 266 K N -0.350 119.953 120.400 -0.162 0.000 2.218 266 K HA -0.191 4.124 4.320 -0.008 0.000 0.205 266 K C 1.995 178.416 176.600 -0.298 0.000 1.046 266 K CA 1.875 58.014 56.287 -0.246 0.000 0.933 266 K CB -0.421 32.036 32.500 -0.071 0.000 0.728 266 K HN 0.619 nan 8.250 nan 0.000 0.454 267 T N -2.913 111.456 114.554 -0.308 0.000 3.035 267 T HA 0.007 4.353 4.350 -0.008 0.000 0.268 267 T C 1.599 176.134 174.700 -0.276 0.000 1.109 267 T CA 0.910 62.797 62.100 -0.354 0.000 1.119 267 T CB -0.193 68.377 68.868 -0.496 0.000 0.900 267 T HN 0.374 nan 8.240 nan 0.000 0.503 268 G N 1.246 109.873 108.800 -0.289 0.000 2.196 268 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.268 268 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.268 268 G C 0.651 175.478 174.900 -0.122 0.000 0.975 268 G CA 0.604 45.572 45.100 -0.220 0.000 0.648 268 G HN 0.605 nan 8.290 nan 0.000 0.538 269 L N -0.317 120.828 121.223 -0.129 0.000 2.640 269 L HA 0.407 4.742 4.340 -0.008 0.000 0.230 269 L C 1.263 178.111 176.870 -0.038 0.000 1.123 269 L CA -0.621 54.170 54.840 -0.081 0.000 0.900 269 L CB 0.171 42.168 42.059 -0.103 0.000 1.146 269 L HN 0.254 nan 8.230 nan 0.000 0.484 270 L N 0.053 121.257 121.223 -0.032 0.000 2.615 270 L HA -0.081 4.254 4.340 -0.008 0.000 0.271 270 L C 1.130 178.015 176.870 0.026 0.000 1.183 270 L CA 0.882 55.713 54.840 -0.016 0.000 0.933 270 L CB 0.908 42.923 42.059 -0.074 0.000 1.199 270 L HN -0.008 nan 8.230 nan 0.000 0.487 271 S N 2.618 118.337 115.700 0.032 0.000 2.575 271 S HA 0.485 4.951 4.470 -0.008 0.000 0.230 271 S C 0.415 174.935 174.600 -0.133 0.000 1.062 271 S CA 0.292 58.500 58.200 0.013 0.000 0.913 271 S CB 0.112 63.373 63.200 0.101 0.000 0.837 271 S HN 0.908 nan 8.310 nan 0.000 0.487 272 G N 0.945 109.670 108.800 -0.125 0.000 2.733 272 G HA2 0.625 4.580 3.960 -0.008 0.000 0.297 272 G HA3 0.625 4.580 3.960 -0.008 0.000 0.297 272 G C -2.090 172.561 174.900 -0.414 0.000 1.422 272 G CA -0.455 44.469 45.100 -0.294 0.000 0.942 272 G HN 0.309 nan 8.290 nan 0.000 0.510 273 L N 0.853 121.904 121.223 -0.286 0.000 2.393 273 L HA 0.662 4.997 4.340 -0.008 0.000 0.260 273 L C -1.549 175.258 176.870 -0.106 0.000 1.002 273 L CA -0.957 53.747 54.840 -0.225 0.000 0.818 273 L CB 2.703 44.713 42.059 -0.082 0.000 1.369 273 L HN 0.457 nan 8.230 nan 0.000 0.412 274 D N 4.552 124.920 120.400 -0.054 0.000 2.936 274 D HA 0.384 5.019 4.640 -0.008 0.000 0.238 274 D C -0.780 175.520 176.300 0.000 0.000 1.248 274 D CA -0.229 53.786 54.000 0.024 0.000 0.903 274 D CB 2.930 43.786 40.800 0.094 0.000 1.544 274 D HN 0.185 nan 8.370 nan 0.000 0.543 275 I N 3.374 123.940 120.570 -0.008 0.000 2.460 275 I HA 0.242 4.407 4.170 -0.008 0.000 0.277 275 I C 0.012 176.113 176.117 -0.027 0.000 1.057 275 I CA -0.326 60.955 61.300 -0.032 0.000 1.179 275 I CB 0.361 38.331 38.000 -0.049 0.000 1.329 275 I HN 0.192 nan 8.210 nan 0.000 0.478 276 M N 4.002 123.554 119.600 -0.079 0.000 2.753 276 M HA 0.459 4.934 4.480 -0.008 0.000 0.299 276 M C 0.885 177.158 176.300 -0.045 0.000 1.219 276 M CA -0.385 54.860 55.300 -0.091 0.000 0.900 276 M CB 0.849 33.290 32.600 -0.265 0.000 1.628 276 M HN 0.273 nan 8.290 nan 0.000 0.502 277 E N -1.141 119.066 120.200 0.013 0.000 3.286 277 E HA -0.125 4.220 4.350 -0.008 0.000 0.292 277 E C -0.782 175.855 176.600 0.062 0.000 0.928 277 E CA 0.336 56.773 56.400 0.062 0.000 0.982 277 E CB -2.205 27.545 29.700 0.083 0.000 1.500 277 E HN 0.512 nan 8.360 nan 0.000 0.441 278 V N 2.157 122.100 119.914 0.048 0.000 2.439 278 V HA 0.122 4.238 4.120 -0.008 0.000 0.271 278 V C 0.814 176.935 176.094 0.044 0.000 1.040 278 V CA -0.013 62.316 62.300 0.047 0.000 1.002 278 V CB 1.062 32.907 31.823 0.036 0.000 1.000 278 V HN 0.133 nan 8.190 nan 0.000 0.477 279 N N 7.457 126.183 118.700 0.043 0.000 2.776 279 N HA 0.348 5.083 4.740 -0.008 0.000 0.245 279 N C -1.972 173.555 175.510 0.028 0.000 1.121 279 N CA -1.997 51.073 53.050 0.033 0.000 0.852 279 N CB 2.139 40.645 38.487 0.031 0.000 1.142 279 N HN 0.210 nan 8.380 nan 0.000 0.514 280 P HA -0.124 nan 4.420 nan 0.000 0.219 280 P C 1.032 178.342 177.300 0.016 0.000 1.144 280 P CA 1.479 64.592 63.100 0.021 0.000 0.806 280 P CB 0.190 31.902 31.700 0.019 0.000 0.771 281 T N -4.740 109.823 114.554 0.014 0.000 3.081 281 T HA 0.106 4.451 4.350 -0.008 0.000 0.255 281 T C 1.364 176.070 174.700 0.010 0.000 1.113 281 T CA 0.268 62.374 62.100 0.010 0.000 1.082 281 T CB -0.759 68.112 68.868 0.005 0.000 0.939 281 T HN 0.075 nan 8.240 nan 0.000 0.506 282 L N 1.292 122.525 121.223 0.015 0.000 2.611 282 L HA 0.366 4.701 4.340 -0.008 0.000 0.229 282 L C 1.372 178.253 176.870 0.019 0.000 1.137 282 L CA -0.474 54.377 54.840 0.017 0.000 0.901 282 L CB -0.273 41.800 42.059 0.024 0.000 1.098 282 L HN 0.365 nan 8.230 nan 0.000 0.456 283 G N -0.067 108.743 108.800 0.017 0.000 2.349 283 G HA2 0.120 4.075 3.960 -0.008 0.000 0.281 283 G HA3 0.120 4.075 3.960 -0.008 0.000 0.281 283 G C 0.659 175.564 174.900 0.009 0.000 1.182 283 G CA -0.352 44.756 45.100 0.015 0.000 0.899 283 G HN 0.150 nan 8.290 nan 0.000 0.455 284 K N 0.374 120.778 120.400 0.007 0.000 2.147 284 K HA -0.043 4.272 4.320 -0.008 0.000 0.205 284 K C 1.369 177.970 176.600 0.001 0.000 1.049 284 K CA 1.447 57.736 56.287 0.003 0.000 0.936 284 K CB 0.043 32.544 32.500 0.001 0.000 0.722 284 K HN 0.667 nan 8.250 nan 0.000 0.446 285 T N -3.609 110.945 114.554 -0.000 0.000 2.909 285 T HA 0.266 4.611 4.350 -0.008 0.000 0.299 285 T C -2.564 172.136 174.700 0.000 0.000 1.073 285 T CA -2.191 59.908 62.100 -0.002 0.000 0.999 285 T CB 2.094 70.959 68.868 -0.006 0.000 1.098 285 T HN -0.307 nan 8.240 nan 0.000 0.477 286 P HA -0.209 nan 4.420 nan 0.000 0.217 286 P C 1.437 178.738 177.300 0.002 0.000 1.151 286 P CA 1.679 64.780 63.100 0.002 0.000 0.849 286 P CB 0.148 31.849 31.700 0.001 0.000 0.787 287 E N 0.672 120.871 120.200 -0.002 0.000 2.077 287 E HA -0.232 4.113 4.350 -0.008 0.000 0.193 287 E C 1.760 178.359 176.600 -0.002 0.000 0.989 287 E CA 1.629 58.026 56.400 -0.004 0.000 0.800 287 E CB -1.252 28.442 29.700 -0.010 0.000 0.746 287 E HN 0.266 nan 8.360 nan 0.000 0.452 288 E N 0.116 120.315 120.200 -0.001 0.000 2.160 288 E HA -0.144 4.201 4.350 -0.008 0.000 0.195 288 E C 2.143 178.752 176.600 0.015 0.000 0.991 288 E CA 1.429 57.831 56.400 0.004 0.000 0.810 288 E CB 0.023 29.724 29.700 0.003 0.000 0.742 288 E HN 0.253 nan 8.360 nan 0.000 0.466 289 V N 0.798 120.721 119.914 0.014 0.000 2.488 289 V HA -0.160 3.956 4.120 -0.008 0.000 0.246 289 V C 2.279 178.385 176.094 0.020 0.000 1.046 289 V CA 1.746 64.057 62.300 0.019 0.000 1.053 289 V CB -0.418 31.415 31.823 0.016 0.000 0.679 289 V HN 0.260 nan 8.190 nan 0.000 0.458 290 T N -0.468 114.094 114.554 0.013 0.000 2.788 290 T HA -0.197 4.148 4.350 -0.008 0.000 0.268 290 T C 2.064 176.774 174.700 0.017 0.000 1.044 290 T CA 1.498 63.605 62.100 0.012 0.000 1.139 290 T CB -0.200 68.671 68.868 0.004 0.000 0.867 290 T HN 0.324 nan 8.240 nan 0.000 0.454 291 R N 0.439 120.949 120.500 0.017 0.000 2.080 291 R HA -0.125 4.210 4.340 -0.008 0.000 0.236 291 R C 2.566 178.900 176.300 0.058 0.000 1.137 291 R CA 1.922 58.038 56.100 0.026 0.000 0.943 291 R CB -0.600 29.713 30.300 0.021 0.000 0.846 291 R HN 0.305 nan 8.270 nan 0.000 0.431 292 T N 0.350 114.940 114.554 0.060 0.000 2.720 292 T HA -0.112 4.233 4.350 -0.008 0.000 0.268 292 T C 1.841 176.576 174.700 0.058 0.000 1.037 292 T CA 1.482 63.627 62.100 0.074 0.000 1.144 292 T CB -0.145 68.761 68.868 0.064 0.000 0.864 292 T HN 0.042 nan 8.240 nan 0.000 0.444 293 V N 2.262 122.200 119.914 0.040 0.000 2.379 293 V HA -0.130 3.985 4.120 -0.008 0.000 0.245 293 V C 2.442 178.553 176.094 0.028 0.000 1.044 293 V CA 1.375 63.691 62.300 0.028 0.000 1.036 293 V CB -0.606 31.230 31.823 0.021 0.000 0.664 293 V HN 0.407 nan 8.190 nan 0.000 0.453 294 N N 0.014 118.736 118.700 0.036 0.000 2.104 294 N HA -0.152 4.584 4.740 -0.008 0.000 0.190 294 N C 1.953 177.512 175.510 0.081 0.000 1.024 294 N CA 1.939 55.014 53.050 0.043 0.000 0.853 294 N CB -0.603 37.902 38.487 0.030 0.000 1.008 294 N HN 0.393 nan 8.380 nan 0.000 0.424 295 T N 0.781 115.406 114.554 0.118 0.000 2.708 295 T HA -0.027 4.318 4.350 -0.008 0.000 0.266 295 T C 1.873 176.593 174.700 0.033 0.000 1.037 295 T CA 1.342 63.562 62.100 0.199 0.000 1.146 295 T CB -0.273 68.747 68.868 0.254 0.000 0.865 295 T HN 0.337 nan 8.240 nan 0.000 0.435 296 A N 0.755 123.569 122.820 -0.009 0.000 1.883 296 A HA -0.075 4.240 4.320 -0.008 0.000 0.217 296 A C 2.546 180.072 177.584 -0.096 0.000 1.186 296 A CA 1.664 53.645 52.037 -0.094 0.000 0.624 296 A CB -1.113 17.856 19.000 -0.052 0.000 0.822 296 A HN 0.363 nan 8.150 nan 0.000 0.444 297 V N -0.073 119.819 119.914 -0.037 0.000 2.287 297 V HA -0.293 3.823 4.120 -0.008 0.000 0.248 297 V C 3.083 179.154 176.094 -0.039 0.000 1.053 297 V CA 2.110 64.393 62.300 -0.028 0.000 1.027 297 V CB -1.336 30.486 31.823 -0.002 0.000 0.646 297 V HN 0.646 nan 8.190 nan 0.000 0.447 298 A N -0.244 122.565 122.820 -0.017 0.000 1.883 298 A HA -0.210 4.106 4.320 -0.008 0.000 0.217 298 A C 2.222 179.733 177.584 -0.122 0.000 1.186 298 A CA 2.107 54.130 52.037 -0.025 0.000 0.624 298 A CB -0.637 18.411 19.000 0.079 0.000 0.822 298 A HN 0.507 nan 8.150 nan 0.000 0.444 299 L N -0.744 120.356 121.223 -0.204 0.000 2.012 299 L HA -0.207 4.128 4.340 -0.008 0.000 0.210 299 L C 2.855 179.563 176.870 -0.270 0.000 1.073 299 L CA 1.909 56.558 54.840 -0.319 0.000 0.748 299 L CB -1.069 40.672 42.059 -0.529 0.000 0.891 299 L HN 0.385 nan 8.230 nan 0.000 0.431 300 T N 0.266 114.700 114.554 -0.201 0.000 2.652 300 T HA -0.186 4.159 4.350 -0.008 0.000 0.267 300 T C 1.971 176.649 174.700 -0.036 0.000 1.039 300 T CA 1.293 63.326 62.100 -0.112 0.000 1.153 300 T CB -0.337 68.524 68.868 -0.012 0.000 0.863 300 T HN 0.194 nan 8.240 nan 0.000 0.428 301 L N 0.960 122.170 121.223 -0.021 0.000 2.079 301 L HA -0.131 4.205 4.340 -0.008 0.000 0.210 301 L C 2.878 179.692 176.870 -0.094 0.000 1.081 301 L CA 1.157 55.997 54.840 -0.001 0.000 0.752 301 L CB -0.613 41.432 42.059 -0.022 0.000 0.896 301 L HN 0.309 nan 8.230 nan 0.000 0.433 302 S N -0.938 114.667 115.700 -0.158 0.000 2.383 302 S HA -0.198 4.268 4.470 -0.008 0.000 0.227 302 S C 2.146 176.579 174.600 -0.278 0.000 1.026 302 S CA 1.318 59.393 58.200 -0.208 0.000 0.981 302 S CB -0.295 62.786 63.200 -0.197 0.000 0.818 302 S HN 0.518 nan 8.310 nan 0.000 0.472 303 C N 0.645 119.732 119.300 -0.354 0.000 2.411 303 C HA 0.054 4.510 4.460 -0.008 0.000 0.279 303 C C 1.290 175.881 174.990 -0.665 0.000 1.288 303 C CA 0.414 59.104 59.018 -0.548 0.000 1.764 303 C CB -1.639 25.588 27.740 -0.855 0.000 1.974 303 C HN 0.647 nan 8.230 nan 0.000 0.498 304 F N 0.119 119.932 119.950 -0.230 0.000 2.925 304 F HA 0.458 4.980 4.527 -0.009 0.000 0.302 304 F C 1.426 176.980 175.800 -0.411 0.000 1.189 304 F CA 0.505 58.329 58.000 -0.292 0.000 1.346 304 F CB -0.293 38.405 39.000 -0.503 0.000 0.954 304 F HN 0.286 nan 8.300 nan 0.000 0.506 305 G N -0.634 107.518 108.800 -1.080 0.000 2.491 305 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.203 305 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.203 305 G C 0.463 175.021 174.900 -0.570 0.000 1.052 305 G CA -0.358 44.012 45.100 -1.216 0.000 0.675 305 G HN 0.164 nan 8.290 nan 0.000 0.504 306 T N 3.412 117.787 114.554 -0.298 0.000 2.822 306 T HA 0.405 4.751 4.350 -0.008 0.000 0.288 306 T C 0.300 174.906 174.700 -0.156 0.000 0.991 306 T CA 0.866 62.869 62.100 -0.162 0.000 1.176 306 T CB 0.653 69.462 68.868 -0.098 0.000 0.951 306 T HN 0.451 nan 8.240 nan 0.000 0.526 307 K N 2.444 122.788 120.400 -0.094 0.000 2.221 307 K HA 0.402 4.717 4.320 -0.008 0.000 0.243 307 K C 1.139 177.728 176.600 -0.019 0.000 0.968 307 K CA -0.990 55.266 56.287 -0.050 0.000 0.846 307 K CB 1.594 34.087 32.500 -0.012 0.000 1.141 307 K HN 0.371 nan 8.250 nan 0.000 0.434 308 R N 1.029 121.529 120.500 -0.000 0.000 2.236 308 R HA -0.102 4.234 4.340 -0.008 0.000 0.208 308 R C 1.515 177.829 176.300 0.022 0.000 1.036 308 R CA 1.111 57.221 56.100 0.016 0.000 1.001 308 R CB 0.162 30.479 30.300 0.028 0.000 0.896 308 R HN 0.697 nan 8.270 nan 0.000 0.464 309 E N -0.208 120.007 120.200 0.026 0.000 2.358 309 E HA 0.083 4.429 4.350 -0.008 0.000 0.195 309 E C 0.567 177.181 176.600 0.023 0.000 1.010 309 E CA 0.531 56.948 56.400 0.028 0.000 0.856 309 E CB 0.344 30.067 29.700 0.039 0.000 0.795 309 E HN 0.165 nan 8.360 nan 0.000 0.504 310 G N -0.116 108.695 108.800 0.020 0.000 2.362 310 G HA2 0.027 3.982 3.960 -0.008 0.000 0.656 310 G HA3 0.027 3.982 3.960 -0.008 0.000 0.656 310 G C -1.735 173.185 174.900 0.033 0.000 1.376 310 G CA -0.623 44.488 45.100 0.018 0.000 0.971 310 G HN 0.164 nan 8.290 nan 0.000 0.636 311 N N 0.350 119.069 118.700 0.033 0.000 2.336 311 N HA 0.653 5.389 4.740 -0.008 0.000 0.290 311 N C -0.701 174.852 175.510 0.073 0.000 1.058 311 N CA -0.896 52.175 53.050 0.034 0.000 0.865 311 N CB 1.684 40.169 38.487 -0.002 0.000 1.581 311 N HN 0.861 nan 8.380 nan 0.000 0.480 312 H N -0.569 118.508 119.070 0.012 0.000 2.851 312 H HA 0.480 5.031 4.556 -0.008 0.000 0.372 312 H C -1.160 174.262 175.328 0.158 0.000 1.158 312 H CA -0.814 55.267 56.048 0.053 0.000 1.159 312 H CB 1.414 31.162 29.762 -0.024 0.000 1.757 312 H HN 0.271 nan 8.280 nan 0.000 0.546 313 K N 3.102 123.653 120.400 0.250 0.000 2.339 313 K HA 0.230 4.545 4.320 -0.008 0.000 0.286 313 K C -2.366 174.293 176.600 0.098 0.000 1.050 313 K CA -1.462 54.886 56.287 0.102 0.000 0.956 313 K CB 0.575 33.149 32.500 0.123 0.000 0.990 313 K HN 0.415 nan 8.250 nan 0.000 0.475 314 P HA -0.062 nan 4.420 nan 0.000 0.268 314 P C -0.718 176.608 177.300 0.044 0.000 1.208 314 P CA 0.296 63.408 63.100 0.020 0.000 0.777 314 P CB 0.438 32.125 31.700 -0.021 0.000 0.875 315 E N -2.507 117.729 120.200 0.059 0.000 3.547 315 E HA -0.195 4.150 4.350 -0.008 0.000 0.300 315 E C -0.481 176.116 176.600 -0.006 0.000 0.857 315 E CA 0.946 57.361 56.400 0.025 0.000 1.039 315 E CB -2.173 27.529 29.700 0.003 0.000 1.524 315 E HN 0.441 nan 8.360 nan 0.000 0.457 316 T N 1.045 115.593 114.554 -0.011 0.000 2.771 316 T HA 0.290 4.636 4.350 -0.008 0.000 0.281 316 T C -0.555 174.043 174.700 -0.169 0.000 0.982 316 T CA -0.591 61.412 62.100 -0.160 0.000 0.978 316 T CB 1.359 70.024 68.868 -0.339 0.000 0.930 316 T HN 0.073 nan 8.240 nan 0.000 0.447 317 D N 1.831 122.137 120.400 -0.156 0.000 2.456 317 D HA 0.202 4.837 4.640 -0.008 0.000 0.219 317 D C 0.152 176.389 176.300 -0.105 0.000 1.126 317 D CA -0.450 53.510 54.000 -0.066 0.000 0.890 317 D CB 0.261 41.044 40.800 -0.027 0.000 1.025 317 D HN 0.501 nan 8.370 nan 0.000 0.511 318 Y N 2.327 122.628 120.300 0.001 0.000 2.680 318 Y HA 0.090 4.636 4.550 -0.008 0.000 0.303 318 Y C 0.620 176.516 175.900 -0.007 0.000 1.166 318 Y CA 0.305 58.404 58.100 -0.002 0.000 1.344 318 Y CB -0.070 38.383 38.460 -0.010 0.000 1.002 318 Y HN 0.310 nan 8.280 nan 0.000 0.537 319 L N 0.000 121.280 121.223 0.095 0.000 2.949 319 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 319 L CA 0.000 54.874 54.840 0.057 0.000 0.813 319 L CB 0.000 42.086 42.059 0.044 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502