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 1t4s_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 0.000 176.671 176.600 0.118 0.000 0.988 6 K CA 0.000 56.304 56.287 0.029 0.000 0.838 6 K CB 0.000 32.562 32.500 0.103 0.000 1.064 7 P HA 0.575 nan 4.420 nan 0.000 0.298 7 P C -0.994 176.342 177.300 0.059 0.000 1.334 7 P CA -0.726 62.426 63.100 0.087 0.000 0.942 7 P CB 1.081 32.810 31.700 0.049 0.000 1.162 8 I N 1.394 121.947 120.570 -0.029 0.000 2.465 8 I HA 0.408 4.573 4.170 -0.009 0.000 0.291 8 I C 0.132 176.188 176.117 -0.101 0.000 1.014 8 I CA -0.743 60.461 61.300 -0.160 0.000 1.093 8 I CB 1.616 39.352 38.000 -0.440 0.000 1.267 8 I HN 0.474 nan 8.210 nan 0.000 0.431 9 E N 5.664 125.820 120.200 -0.073 0.000 2.182 9 E HA 0.492 4.837 4.350 -0.009 0.000 0.258 9 E C -1.269 175.315 176.600 -0.026 0.000 0.879 9 E CA -0.559 55.826 56.400 -0.025 0.000 0.754 9 E CB 1.167 30.870 29.700 0.006 0.000 1.162 9 E HN 0.349 nan 8.360 nan 0.000 0.419 10 I N 5.090 125.651 120.570 -0.015 0.000 2.474 10 I HA 0.262 4.427 4.170 -0.009 0.000 0.287 10 I C -0.208 175.930 176.117 0.036 0.000 1.048 10 I CA 0.067 61.367 61.300 0.001 0.000 1.383 10 I CB 0.923 38.921 38.000 -0.004 0.000 1.412 10 I HN 0.587 nan 8.210 nan 0.000 0.531 11 I N 5.225 125.813 120.570 0.030 0.000 2.500 11 I HA 0.387 4.552 4.170 -0.009 0.000 0.286 11 I C 0.326 176.481 176.117 0.063 0.000 1.063 11 I CA -0.551 60.768 61.300 0.031 0.000 1.062 11 I CB 1.760 39.736 38.000 -0.039 0.000 1.223 11 I HN 0.646 nan 8.210 nan 0.000 0.435 12 G N 3.997 112.843 108.800 0.078 0.000 2.415 12 G HA2 0.568 4.523 3.960 -0.009 0.000 0.269 12 G HA3 0.568 4.523 3.960 -0.009 0.000 0.269 12 G C -0.071 174.922 174.900 0.154 0.000 1.209 12 G CA -0.283 44.876 45.100 0.098 0.000 0.835 12 G HN 0.758 nan 8.290 nan 0.000 0.534 13 A N 3.524 126.481 122.820 0.228 0.000 3.253 13 A HA 0.589 4.903 4.320 -0.009 0.000 0.290 13 A C -2.143 175.726 177.584 0.475 0.000 0.950 13 A CA -1.049 51.241 52.037 0.421 0.000 0.986 13 A CB 0.905 20.093 19.000 0.314 0.000 1.104 13 A HN 0.434 nan 8.150 nan 0.000 0.481 14 P HA 0.022 nan 4.420 nan 0.000 0.219 14 P C -0.695 176.884 177.300 0.465 0.000 1.501 14 P CA 0.754 64.064 63.100 0.350 0.000 1.124 14 P CB -0.796 31.048 31.700 0.240 0.000 1.848 15 F N 1.546 121.583 119.950 0.145 0.000 2.538 15 F HA 0.473 4.994 4.527 -0.009 0.000 0.325 15 F C 1.061 176.860 175.800 -0.003 0.000 1.066 15 F CA -0.606 57.379 58.000 -0.025 0.000 0.946 15 F CB 2.103 40.904 39.000 -0.332 0.000 1.199 15 F HN 0.035 nan 8.300 nan 0.000 0.473 16 S N 1.060 116.249 115.700 -0.851 0.000 2.700 16 S HA 0.142 4.607 4.470 -0.009 0.000 0.272 16 S C 0.800 175.006 174.600 -0.656 0.000 1.052 16 S CA -0.388 57.491 58.200 -0.535 0.000 1.317 16 S CB -0.056 62.986 63.200 -0.264 0.000 1.212 16 S HN 0.512 nan 8.310 nan 0.000 0.675 17 K N 2.375 122.075 120.400 -1.166 0.000 2.515 17 K HA 0.258 4.573 4.320 -0.009 0.000 0.196 17 K C 1.785 178.227 176.600 -0.264 0.000 1.038 17 K CA 0.954 56.888 56.287 -0.588 0.000 0.967 17 K CB -0.882 31.373 32.500 -0.408 0.000 0.780 17 K HN 0.564 nan 8.250 nan 0.000 0.483 18 G N 0.215 108.883 108.800 -0.221 0.000 2.534 18 G HA2 -0.150 3.805 3.960 -0.009 0.000 0.217 18 G HA3 -0.150 3.805 3.960 -0.009 0.000 0.217 18 G C 0.221 175.015 174.900 -0.176 0.000 1.128 18 G CA 0.515 45.623 45.100 0.013 0.000 0.784 18 G HN 0.427 nan 8.290 nan 0.000 0.542 19 Q N -1.704 117.902 119.800 -0.324 0.000 2.565 19 Q HA 0.483 4.817 4.340 -0.009 0.000 0.294 19 Q C -2.575 173.265 176.000 -0.268 0.000 1.005 19 Q CA -1.673 53.832 55.803 -0.497 0.000 0.771 19 Q CB 1.447 29.617 28.738 -0.947 0.000 1.486 19 Q HN -0.079 nan 8.270 nan 0.000 0.422 20 P HA 0.034 nan 4.420 nan 0.000 0.245 20 P C -0.632 176.616 177.300 -0.087 0.000 1.212 20 P CA 0.364 63.395 63.100 -0.115 0.000 0.774 20 P CB 0.482 32.136 31.700 -0.077 0.000 0.999 21 R N 0.457 120.902 120.500 -0.092 0.000 2.295 21 R HA 0.519 4.854 4.340 -0.009 0.000 0.324 21 R C 0.706 176.971 176.300 -0.058 0.000 0.968 21 R CA -0.514 55.553 56.100 -0.055 0.000 0.837 21 R CB 1.367 31.650 30.300 -0.029 0.000 1.133 21 R HN -0.016 nan 8.270 nan 0.000 0.450 22 G N 0.307 109.080 108.800 -0.046 0.000 2.483 22 G HA2 0.402 4.357 3.960 -0.009 0.000 0.248 22 G HA3 0.402 4.357 3.960 -0.009 0.000 0.248 22 G C 0.744 175.629 174.900 -0.025 0.000 1.248 22 G CA 0.528 45.602 45.100 -0.043 0.000 0.838 22 G HN 0.718 nan 8.290 nan 0.000 0.566 23 G N -0.458 108.330 108.800 -0.021 0.000 3.033 23 G HA2 -0.190 3.765 3.960 -0.009 0.000 0.196 23 G HA3 -0.190 3.765 3.960 -0.009 0.000 0.196 23 G C 1.485 176.389 174.900 0.006 0.000 1.078 23 G CA 0.744 45.843 45.100 -0.003 0.000 0.805 23 G HN 1.551 nan 8.290 nan 0.000 0.472 24 V N 1.796 121.711 119.914 0.002 0.000 2.439 24 V HA -0.182 3.933 4.120 -0.009 0.000 0.253 24 V C 2.744 178.861 176.094 0.039 0.000 1.074 24 V CA 2.803 65.116 62.300 0.021 0.000 1.076 24 V CB -0.879 30.956 31.823 0.019 0.000 0.664 24 V HN 0.745 nan 8.190 nan 0.000 0.461 25 E N 2.271 122.489 120.200 0.029 0.000 2.160 25 E HA -0.292 4.053 4.350 -0.009 0.000 0.195 25 E C 1.874 178.520 176.600 0.076 0.000 0.991 25 E CA 1.787 58.230 56.400 0.072 0.000 0.810 25 E CB -0.538 29.200 29.700 0.064 0.000 0.742 25 E HN 0.703 nan 8.360 nan 0.000 0.466 26 K N 0.764 121.193 120.400 0.049 0.000 2.504 26 K HA 0.038 4.353 4.320 -0.009 0.000 0.195 26 K C 2.073 178.699 176.600 0.043 0.000 1.036 26 K CA 0.520 56.833 56.287 0.043 0.000 0.984 26 K CB -0.224 32.294 32.500 0.029 0.000 0.788 26 K HN 0.294 nan 8.250 nan 0.000 0.488 27 G N 3.121 111.951 108.800 0.050 0.000 2.586 27 G HA2 -0.245 3.710 3.960 -0.009 0.000 0.218 27 G HA3 -0.245 3.710 3.960 -0.009 0.000 0.218 27 G C -1.006 173.921 174.900 0.044 0.000 1.216 27 G CA 0.805 45.932 45.100 0.046 0.000 0.786 27 G HN 0.224 nan 8.290 nan 0.000 0.583 28 P HA -0.124 nan 4.420 nan 0.000 0.215 28 P C 2.286 179.608 177.300 0.037 0.000 1.157 28 P CA 2.287 65.419 63.100 0.052 0.000 0.874 28 P CB -0.234 31.510 31.700 0.073 0.000 0.790 29 A N -0.098 122.744 122.820 0.038 0.000 1.865 29 A HA -0.208 4.107 4.320 -0.009 0.000 0.217 29 A C 2.354 179.950 177.584 0.021 0.000 1.191 29 A CA 2.543 54.596 52.037 0.027 0.000 0.623 29 A CB -1.723 17.294 19.000 0.027 0.000 0.826 29 A HN 0.200 nan 8.150 nan 0.000 0.444 30 A N -0.336 122.498 122.820 0.022 0.000 1.892 30 A HA -0.124 4.190 4.320 -0.009 0.000 0.218 30 A C 2.222 179.815 177.584 0.014 0.000 1.188 30 A CA 1.709 53.756 52.037 0.018 0.000 0.631 30 A CB -0.729 18.282 19.000 0.019 0.000 0.822 30 A HN 0.498 nan 8.150 nan 0.000 0.447 31 L N -1.245 119.987 121.223 0.015 0.000 2.046 31 L HA -0.203 4.132 4.340 -0.009 0.000 0.208 31 L C 2.950 179.824 176.870 0.008 0.000 1.077 31 L CA 1.486 56.331 54.840 0.009 0.000 0.747 31 L CB -0.528 41.535 42.059 0.007 0.000 0.896 31 L HN 0.375 nan 8.230 nan 0.000 0.432 32 R N 0.169 120.676 120.500 0.011 0.000 2.073 32 R HA -0.198 4.137 4.340 -0.009 0.000 0.234 32 R C 2.313 178.617 176.300 0.007 0.000 1.134 32 R CA 1.317 57.422 56.100 0.008 0.000 0.952 32 R CB -0.350 29.956 30.300 0.011 0.000 0.850 32 R HN 0.066 nan 8.270 nan 0.000 0.433 33 K N 1.143 121.548 120.400 0.009 0.000 2.218 33 K HA -0.104 4.211 4.320 -0.009 0.000 0.205 33 K C 1.534 178.138 176.600 0.006 0.000 1.046 33 K CA 1.572 57.863 56.287 0.007 0.000 0.933 33 K CB -0.236 32.269 32.500 0.009 0.000 0.728 33 K HN 0.203 nan 8.250 nan 0.000 0.454 34 A N -0.507 122.317 122.820 0.007 0.000 2.235 34 A HA 0.274 4.589 4.320 -0.009 0.000 0.208 34 A C 1.118 178.705 177.584 0.005 0.000 1.172 34 A CA 0.665 52.706 52.037 0.007 0.000 0.786 34 A CB -0.689 18.316 19.000 0.007 0.000 0.804 34 A HN 0.490 nan 8.150 nan 0.000 0.479 35 G N -1.009 107.793 108.800 0.004 0.000 2.248 35 G HA2 -0.207 3.748 3.960 -0.009 0.000 0.263 35 G HA3 -0.207 3.748 3.960 -0.009 0.000 0.263 35 G C 0.556 175.457 174.900 0.001 0.000 1.082 35 G CA 0.416 45.517 45.100 0.002 0.000 0.863 35 G HN 0.865 nan 8.290 nan 0.000 0.495 36 L N 0.147 121.370 121.223 -0.001 0.000 2.005 36 L HA 0.072 4.407 4.340 -0.009 0.000 0.207 36 L C 2.767 179.631 176.870 -0.011 0.000 1.072 36 L CA 2.737 57.575 54.840 -0.003 0.000 0.744 36 L CB -0.997 41.061 42.059 -0.002 0.000 0.895 36 L HN 0.338 nan 8.230 nan 0.000 0.433 37 V N 0.282 120.189 119.914 -0.013 0.000 2.219 37 V HA -0.335 3.780 4.120 -0.009 0.000 0.248 37 V C 2.624 178.706 176.094 -0.019 0.000 1.053 37 V CA 2.071 64.358 62.300 -0.022 0.000 1.009 37 V CB -0.906 30.908 31.823 -0.015 0.000 0.636 37 V HN 0.434 nan 8.190 nan 0.000 0.445 38 E N 0.486 120.680 120.200 -0.010 0.000 2.048 38 E HA -0.261 4.084 4.350 -0.009 0.000 0.202 38 E C 2.144 178.743 176.600 -0.003 0.000 1.021 38 E CA 1.779 58.176 56.400 -0.005 0.000 0.825 38 E CB -0.465 29.234 29.700 -0.001 0.000 0.756 38 E HN 0.570 nan 8.360 nan 0.000 0.454 39 K N 0.196 120.595 120.400 -0.001 0.000 2.044 39 K HA -0.139 4.176 4.320 -0.009 0.000 0.210 39 K C 2.304 178.906 176.600 0.002 0.000 1.049 39 K CA 1.295 57.584 56.287 0.004 0.000 0.927 39 K CB -0.429 32.074 32.500 0.005 0.000 0.713 39 K HN 0.074 nan 8.250 nan 0.000 0.443 40 L N 1.343 122.559 121.223 -0.013 0.000 2.043 40 L HA -0.282 4.053 4.340 -0.009 0.000 0.212 40 L C 2.350 179.207 176.870 -0.021 0.000 1.075 40 L CA 1.572 56.390 54.840 -0.037 0.000 0.752 40 L CB -0.373 41.625 42.059 -0.101 0.000 0.891 40 L HN 0.207 nan 8.230 nan 0.000 0.432 41 K N -0.103 120.287 120.400 -0.016 0.000 2.074 41 K HA -0.225 4.090 4.320 -0.009 0.000 0.209 41 K C 1.789 178.401 176.600 0.020 0.000 1.048 41 K CA 1.545 57.832 56.287 -0.000 0.000 0.926 41 K CB -0.209 32.289 32.500 -0.003 0.000 0.713 41 K HN 0.399 nan 8.250 nan 0.000 0.444 42 E N 0.821 121.033 120.200 0.020 0.000 2.455 42 E HA -0.102 4.243 4.350 -0.009 0.000 0.202 42 E C 0.710 177.337 176.600 0.045 0.000 1.045 42 E CA 0.831 57.249 56.400 0.029 0.000 0.872 42 E CB -0.226 29.488 29.700 0.024 0.000 0.792 42 E HN 0.436 nan 8.360 nan 0.000 0.542 43 T N -1.361 113.232 114.554 0.064 0.000 2.847 43 T HA 0.054 4.398 4.350 -0.009 0.000 0.279 43 T C 1.054 175.832 174.700 0.129 0.000 0.984 43 T CA -0.583 61.587 62.100 0.118 0.000 0.988 43 T CB 1.366 70.350 68.868 0.192 0.000 1.040 43 T HN 0.157 nan 8.240 nan 0.000 0.528 44 E N -0.697 119.588 120.200 0.142 0.000 2.515 44 E HA -0.052 4.293 4.350 -0.009 0.000 0.201 44 E C -0.706 175.869 176.600 -0.042 0.000 1.071 44 E CA 0.231 56.646 56.400 0.025 0.000 0.880 44 E CB -0.359 29.318 29.700 -0.037 0.000 0.828 44 E HN 0.674 nan 8.360 nan 0.000 0.540 45 Y N 0.820 121.124 120.300 0.006 0.000 2.419 45 Y HA 0.294 4.838 4.550 -0.010 0.000 0.328 45 Y C 0.550 176.418 175.900 -0.054 0.000 1.162 45 Y CA -1.217 56.866 58.100 -0.027 0.000 1.174 45 Y CB 1.013 39.422 38.460 -0.084 0.000 1.228 45 Y HN -0.091 nan 8.280 nan 0.000 0.473 46 N N 1.324 120.093 118.700 0.116 0.000 2.434 46 N HA 0.390 5.125 4.740 -0.009 0.000 0.272 46 N C -1.450 174.071 175.510 0.018 0.000 1.040 46 N CA -0.030 53.047 53.050 0.044 0.000 0.956 46 N CB 1.356 39.858 38.487 0.026 0.000 1.108 46 N HN 0.299 nan 8.380 nan 0.000 0.481 47 V N 2.513 122.419 119.914 -0.013 0.000 2.715 47 V HA 0.584 4.699 4.120 -0.009 0.000 0.310 47 V C 0.204 176.280 176.094 -0.030 0.000 1.054 47 V CA -0.921 61.348 62.300 -0.051 0.000 0.928 47 V CB 2.324 34.100 31.823 -0.080 0.000 1.007 47 V HN 0.556 nan 8.190 nan 0.000 0.437 48 R N 1.802 122.285 120.500 -0.030 0.000 2.515 48 R HA 0.310 4.645 4.340 -0.009 0.000 0.291 48 R C -1.769 174.533 176.300 0.004 0.000 1.046 48 R CA -0.510 55.585 56.100 -0.008 0.000 0.914 48 R CB 1.902 32.206 30.300 0.007 0.000 1.191 48 R HN 0.898 nan 8.270 nan 0.000 0.435 49 D N 2.093 122.496 120.400 0.004 0.000 2.277 49 D HA 0.018 4.652 4.640 -0.009 0.000 0.249 49 D C 0.064 176.394 176.300 0.051 0.000 1.134 49 D CA 0.115 54.129 54.000 0.023 0.000 0.863 49 D CB 0.897 41.700 40.800 0.005 0.000 1.143 49 D HN 0.616 nan 8.370 nan 0.000 0.458 50 H N 3.367 122.424 119.070 -0.022 0.000 2.517 50 H HA 0.231 4.782 4.556 -0.009 0.000 0.282 50 H C 0.720 176.032 175.328 -0.027 0.000 1.023 50 H CA 0.805 56.840 56.048 -0.022 0.000 1.169 50 H CB -0.073 29.678 29.762 -0.018 0.000 1.454 50 H HN 0.693 nan 8.280 nan 0.000 0.556 51 G N 1.181 110.023 108.800 0.070 0.000 2.877 51 G HA2 -0.245 3.710 3.960 -0.009 0.000 0.279 51 G HA3 -0.245 3.710 3.960 -0.009 0.000 0.279 51 G C -0.974 173.970 174.900 0.073 0.000 1.431 51 G CA -0.144 44.977 45.100 0.035 0.000 0.883 51 G HN 0.439 nan 8.290 nan 0.000 0.547 52 D N 0.698 121.112 120.400 0.023 0.000 2.280 52 D HA 0.431 5.065 4.640 -0.009 0.000 0.243 52 D C 1.313 177.565 176.300 -0.080 0.000 1.129 52 D CA -0.171 53.832 54.000 0.005 0.000 0.848 52 D CB 0.981 41.788 40.800 0.011 0.000 1.107 52 D HN 0.505 nan 8.370 nan 0.000 0.471 53 L N 1.105 122.236 121.223 -0.153 0.000 2.499 53 L HA 0.181 4.516 4.340 -0.009 0.000 0.281 53 L C 0.826 177.311 176.870 -0.642 0.000 1.234 53 L CA -0.097 54.513 54.840 -0.383 0.000 0.839 53 L CB 0.191 41.939 42.059 -0.518 0.000 1.104 53 L HN 0.324 nan 8.230 nan 0.000 0.500 54 A N 2.907 125.389 122.820 -0.562 0.000 2.258 54 A HA 0.655 4.970 4.320 -0.009 0.000 0.316 54 A C -0.912 176.373 177.584 -0.498 0.000 1.279 54 A CA -0.432 51.349 52.037 -0.426 0.000 0.876 54 A CB 0.126 19.013 19.000 -0.188 0.000 1.170 54 A HN 0.420 nan 8.150 nan 0.000 0.520 55 F N 2.645 122.619 119.950 0.040 0.000 2.405 55 F HA 0.399 4.921 4.527 -0.009 0.000 0.355 55 F C 0.720 176.544 175.800 0.040 0.000 1.121 55 F CA -0.827 57.190 58.000 0.027 0.000 1.112 55 F CB 1.469 40.516 39.000 0.077 0.000 1.126 55 F HN 0.441 nan 8.300 nan 0.000 0.481 56 V N 0.288 120.300 119.914 0.163 0.000 2.508 56 V HA 0.232 4.347 4.120 -0.009 0.000 0.281 56 V C 0.075 176.246 176.094 0.127 0.000 1.041 56 V CA -0.670 61.691 62.300 0.102 0.000 1.016 56 V CB 0.856 32.707 31.823 0.047 0.000 0.984 56 V HN 0.613 nan 8.190 nan 0.000 0.478 57 D N 3.718 124.188 120.400 0.116 0.000 2.325 57 D HA 0.231 4.866 4.640 -0.009 0.000 0.251 57 D C -0.191 176.156 176.300 0.080 0.000 1.196 57 D CA -0.065 54.005 54.000 0.116 0.000 0.866 57 D CB 1.833 42.695 40.800 0.104 0.000 1.101 57 D HN 0.541 nan 8.370 nan 0.000 0.476 58 V N 7.551 127.511 119.914 0.078 0.000 2.390 58 V HA 0.088 4.203 4.120 -0.009 0.000 0.260 58 V C -1.559 174.569 176.094 0.058 0.000 1.043 58 V CA -1.090 61.244 62.300 0.057 0.000 1.047 58 V CB 0.312 32.166 31.823 0.052 0.000 1.066 58 V HN 0.459 nan 8.190 nan 0.000 0.481 59 P HA -0.013 nan 4.420 nan 0.000 0.266 59 P C 0.250 177.578 177.300 0.047 0.000 1.195 59 P CA 0.110 63.236 63.100 0.044 0.000 0.768 59 P CB 0.249 31.971 31.700 0.036 0.000 0.838 60 N N 0.703 119.431 118.700 0.046 0.000 2.696 60 N HA -0.203 4.532 4.740 -0.009 0.000 0.256 60 N C -0.801 174.745 175.510 0.061 0.000 1.031 60 N CA 0.611 53.691 53.050 0.049 0.000 0.730 60 N CB -1.582 36.931 38.487 0.044 0.000 0.894 60 N HN 0.406 nan 8.380 nan 0.000 0.544 61 D N 0.448 120.888 120.400 0.068 0.000 2.468 61 D HA 0.220 4.854 4.640 -0.009 0.000 0.218 61 D C -0.568 175.788 176.300 0.094 0.000 1.155 61 D CA -0.020 54.031 54.000 0.086 0.000 0.924 61 D CB 0.043 40.898 40.800 0.091 0.000 1.029 61 D HN 0.309 nan 8.370 nan 0.000 0.515 62 S N 3.655 119.415 115.700 0.102 0.000 2.564 62 S HA 0.262 4.727 4.470 -0.009 0.000 0.278 62 S C -2.241 172.443 174.600 0.141 0.000 1.333 62 S CA -1.047 57.215 58.200 0.104 0.000 1.048 62 S CB 1.019 64.277 63.200 0.097 0.000 0.900 62 S HN 0.378 nan 8.310 nan 0.000 0.505 63 P HA 0.102 nan 4.420 nan 0.000 0.268 63 P C -0.509 176.897 177.300 0.177 0.000 1.282 63 P CA -0.237 62.950 63.100 0.144 0.000 0.880 63 P CB -0.267 31.487 31.700 0.090 0.000 0.971 64 F N 5.061 125.068 119.950 0.095 0.000 2.484 64 F HA -0.078 4.444 4.527 -0.009 0.000 0.355 64 F C 1.462 177.310 175.800 0.079 0.000 1.170 64 F CA 0.893 58.951 58.000 0.097 0.000 1.025 64 F CB -0.658 38.423 39.000 0.135 0.000 1.107 64 F HN 0.525 nan 8.300 nan 0.000 0.589 65 Q N 2.450 122.092 119.800 -0.263 0.000 1.885 65 Q HA -0.386 3.949 4.340 -0.009 0.000 0.356 65 Q C 1.325 177.298 176.000 -0.045 0.000 0.719 65 Q CA 2.299 57.971 55.803 -0.219 0.000 0.957 65 Q CB -1.423 27.117 28.738 -0.330 0.000 2.506 65 Q HN 0.711 nan 8.270 nan 0.000 0.741 66 I N 0.428 121.001 120.570 0.006 0.000 2.810 66 I HA -0.001 4.164 4.170 -0.009 0.000 0.262 66 I C 0.566 176.742 176.117 0.099 0.000 1.131 66 I CA 0.279 61.606 61.300 0.045 0.000 1.453 66 I CB 0.603 38.623 38.000 0.034 0.000 1.161 66 I HN 0.146 nan 8.210 nan 0.000 0.444 67 V N 3.173 123.188 119.914 0.167 0.000 2.752 67 V HA -0.159 3.956 4.120 -0.009 0.000 0.306 67 V C 0.145 176.352 176.094 0.188 0.000 1.099 67 V CA 0.747 63.167 62.300 0.200 0.000 1.240 67 V CB -0.469 31.532 31.823 0.298 0.000 0.887 67 V HN 0.259 nan 8.190 nan 0.000 0.499 68 K N 3.583 124.070 120.400 0.146 0.000 2.156 68 K HA 0.411 4.726 4.320 -0.009 0.000 0.250 68 K C 0.467 177.154 176.600 0.146 0.000 0.955 68 K CA -0.901 55.461 56.287 0.124 0.000 0.855 68 K CB 0.703 33.245 32.500 0.071 0.000 1.101 68 K HN 0.655 nan 8.250 nan 0.000 0.434 69 N N 1.473 120.255 118.700 0.137 0.000 2.707 69 N HA -0.147 4.588 4.740 -0.009 0.000 0.253 69 N C -1.848 173.790 175.510 0.213 0.000 0.998 69 N CA 0.443 53.583 53.050 0.150 0.000 0.751 69 N CB -0.814 37.744 38.487 0.118 0.000 0.920 69 N HN 0.561 nan 8.380 nan 0.000 0.539 70 P HA -0.172 nan 4.420 nan 0.000 0.216 70 P C 1.243 178.676 177.300 0.221 0.000 1.153 70 P CA 1.281 64.604 63.100 0.372 0.000 0.848 70 P CB 0.151 32.065 31.700 0.356 0.000 0.787 71 R N -0.049 120.527 120.500 0.125 0.000 2.092 71 R HA 0.005 4.340 4.340 -0.009 0.000 0.231 71 R C 2.706 179.000 176.300 -0.010 0.000 1.119 71 R CA 1.427 57.542 56.100 0.024 0.000 0.970 71 R CB -0.869 29.464 30.300 0.055 0.000 0.864 71 R HN 0.195 nan 8.270 nan 0.000 0.440 72 S N 0.612 116.357 115.700 0.074 0.000 2.356 72 S HA -0.103 4.362 4.470 -0.009 0.000 0.223 72 S C 2.174 176.794 174.600 0.034 0.000 1.032 72 S CA 1.319 59.587 58.200 0.113 0.000 1.005 72 S CB -0.176 63.163 63.200 0.232 0.000 0.867 72 S HN 0.064 nan 8.310 nan 0.000 0.449 73 V N 1.698 121.680 119.914 0.114 0.000 2.261 73 V HA -0.123 3.992 4.120 -0.009 0.000 0.246 73 V C 2.677 178.575 176.094 -0.327 0.000 1.047 73 V CA 1.976 64.276 62.300 -0.001 0.000 1.015 73 V CB -1.549 30.481 31.823 0.344 0.000 0.642 73 V HN 0.583 nan 8.190 nan 0.000 0.446 74 G N -0.156 108.256 108.800 -0.648 0.000 2.422 74 G HA2 -0.317 3.638 3.960 -0.009 0.000 0.218 74 G HA3 -0.317 3.638 3.960 -0.009 0.000 0.218 74 G C 1.607 176.328 174.900 -0.298 0.000 1.146 74 G CA 1.218 45.792 45.100 -0.877 0.000 0.769 74 G HN 0.468 nan 8.290 nan 0.000 0.547 75 K N 1.165 121.386 120.400 -0.299 0.000 2.062 75 K HA 0.255 4.570 4.320 -0.009 0.000 0.205 75 K C 2.651 179.069 176.600 -0.302 0.000 1.051 75 K CA 1.406 57.524 56.287 -0.281 0.000 0.941 75 K CB -0.682 31.722 32.500 -0.159 0.000 0.719 75 K HN 0.139 nan 8.250 nan 0.000 0.440 76 A N 1.151 123.741 122.820 -0.384 0.000 1.902 76 A HA -0.170 4.145 4.320 -0.009 0.000 0.217 76 A C 2.023 179.358 177.584 -0.415 0.000 1.181 76 A CA 1.802 53.523 52.037 -0.526 0.000 0.623 76 A CB -0.709 17.381 19.000 -1.516 0.000 0.818 76 A HN 0.412 nan 8.150 nan 0.000 0.443 77 N N -0.507 117.966 118.700 -0.379 0.000 2.106 77 N HA -0.170 4.565 4.740 -0.009 0.000 0.188 77 N C 1.813 177.146 175.510 -0.295 0.000 1.029 77 N CA 1.530 54.509 53.050 -0.119 0.000 0.848 77 N CB -0.351 38.266 38.487 0.217 0.000 1.007 77 N HN 0.753 nan 8.380 nan 0.000 0.423 78 E N 1.092 120.794 120.200 -0.830 0.000 2.171 78 E HA -0.237 4.108 4.350 -0.009 0.000 0.197 78 E C 1.904 178.079 176.600 -0.708 0.000 0.997 78 E CA 1.092 56.500 56.400 -1.653 0.000 0.810 78 E CB 0.025 28.608 29.700 -1.861 0.000 0.738 78 E HN 0.370 nan 8.360 nan 0.000 0.467 79 Q N -0.059 119.508 119.800 -0.389 0.000 2.123 79 Q HA -0.158 4.177 4.340 -0.009 0.000 0.199 79 Q C 2.224 178.170 176.000 -0.090 0.000 0.966 79 Q CA 0.984 56.683 55.803 -0.174 0.000 0.845 79 Q CB 0.029 28.749 28.738 -0.030 0.000 0.907 79 Q HN 0.335 nan 8.270 nan 0.000 0.439 80 L N 0.485 121.680 121.223 -0.047 0.000 2.007 80 L HA 0.052 4.386 4.340 -0.009 0.000 0.205 80 L C 2.267 179.134 176.870 -0.005 0.000 1.073 80 L CA 2.135 56.987 54.840 0.019 0.000 0.744 80 L CB -1.033 41.071 42.059 0.075 0.000 0.898 80 L HN 0.185 nan 8.230 nan 0.000 0.435 81 A N -0.189 122.633 122.820 0.003 0.000 1.958 81 A HA -0.260 4.055 4.320 -0.009 0.000 0.221 81 A C 2.414 180.010 177.584 0.020 0.000 1.178 81 A CA 2.334 54.415 52.037 0.074 0.000 0.642 81 A CB -1.288 17.835 19.000 0.204 0.000 0.816 81 A HN 0.655 nan 8.150 nan 0.000 0.453 82 A N -0.684 122.101 122.820 -0.058 0.000 1.841 82 A HA 0.014 4.329 4.320 -0.009 0.000 0.214 82 A C 2.215 179.777 177.584 -0.037 0.000 1.195 82 A CA 1.790 53.796 52.037 -0.052 0.000 0.611 82 A CB -1.099 17.844 19.000 -0.095 0.000 0.835 82 A HN 0.506 nan 8.150 nan 0.000 0.443 83 V N -0.130 119.749 119.914 -0.059 0.000 2.332 83 V HA -0.252 3.863 4.120 -0.009 0.000 0.248 83 V C 2.554 178.587 176.094 -0.101 0.000 1.055 83 V CA 2.032 64.270 62.300 -0.103 0.000 1.038 83 V CB -0.968 30.748 31.823 -0.178 0.000 0.651 83 V HN 0.364 nan 8.190 nan 0.000 0.450 84 V N 0.331 120.214 119.914 -0.051 0.000 2.244 84 V HA -0.239 3.876 4.120 -0.009 0.000 0.244 84 V C 2.770 178.870 176.094 0.010 0.000 1.042 84 V CA 2.045 64.334 62.300 -0.019 0.000 1.006 84 V CB -1.269 30.575 31.823 0.034 0.000 0.641 84 V HN 0.547 nan 8.190 nan 0.000 0.446 85 A N -0.225 122.618 122.820 0.038 0.000 1.948 85 A HA -0.321 3.994 4.320 -0.009 0.000 0.220 85 A C 2.156 179.761 177.584 0.035 0.000 1.177 85 A CA 2.372 54.443 52.037 0.056 0.000 0.636 85 A CB -0.581 18.454 19.000 0.058 0.000 0.815 85 A HN 0.601 nan 8.150 nan 0.000 0.449 86 E N -0.100 120.109 120.200 0.014 0.000 2.031 86 E HA -0.152 4.193 4.350 -0.009 0.000 0.193 86 E C 2.199 178.812 176.600 0.021 0.000 0.994 86 E CA 2.337 58.746 56.400 0.015 0.000 0.800 86 E CB -0.432 29.273 29.700 0.009 0.000 0.752 86 E HN 0.702 nan 8.360 nan 0.000 0.447 87 T N -0.838 113.720 114.554 0.008 0.000 2.857 87 T HA -0.095 4.250 4.350 -0.009 0.000 0.266 87 T C 1.795 176.517 174.700 0.037 0.000 1.048 87 T CA 0.814 62.925 62.100 0.018 0.000 1.139 87 T CB -0.251 68.612 68.868 -0.008 0.000 0.874 87 T HN 0.036 nan 8.240 nan 0.000 0.455 88 Q N 1.353 121.180 119.800 0.045 0.000 2.096 88 Q HA -0.110 4.225 4.340 -0.009 0.000 0.204 88 Q C 2.360 178.424 176.000 0.106 0.000 0.982 88 Q CA 1.462 57.326 55.803 0.101 0.000 0.850 88 Q CB -0.408 28.420 28.738 0.151 0.000 0.901 88 Q HN 0.630 nan 8.270 nan 0.000 0.422 89 K N 0.793 121.228 120.400 0.059 0.000 2.034 89 K HA -0.178 4.137 4.320 -0.009 0.000 0.214 89 K C 1.407 178.032 176.600 0.042 0.000 1.051 89 K CA 1.547 57.854 56.287 0.033 0.000 0.931 89 K CB -0.086 32.428 32.500 0.023 0.000 0.715 89 K HN 0.186 nan 8.250 nan 0.000 0.446 90 N N 0.073 118.801 118.700 0.046 0.000 2.585 90 N HA -0.088 4.647 4.740 -0.009 0.000 0.188 90 N C 0.842 176.387 175.510 0.059 0.000 1.102 90 N CA 1.337 54.414 53.050 0.045 0.000 0.920 90 N CB 0.010 38.521 38.487 0.041 0.000 0.963 90 N HN 0.562 nan 8.380 nan 0.000 0.447 91 G N 0.957 109.807 108.800 0.085 0.000 2.171 91 G HA2 -0.255 3.700 3.960 -0.009 0.000 0.238 91 G HA3 -0.255 3.700 3.960 -0.009 0.000 0.238 91 G C 0.160 175.117 174.900 0.096 0.000 1.039 91 G CA 0.623 45.788 45.100 0.109 0.000 0.759 91 G HN 0.560 nan 8.290 nan 0.000 0.501 92 T N -1.729 112.875 114.554 0.083 0.000 2.918 92 T HA 0.752 5.097 4.350 -0.009 0.000 0.286 92 T C 0.360 175.096 174.700 0.060 0.000 1.026 92 T CA -1.058 61.082 62.100 0.067 0.000 1.031 92 T CB 2.051 70.945 68.868 0.044 0.000 1.046 92 T HN 0.536 nan 8.240 nan 0.000 0.479 93 I N 3.441 124.047 120.570 0.061 0.000 2.352 93 I HA 0.242 4.407 4.170 -0.009 0.000 0.290 93 I C 0.918 177.044 176.117 0.014 0.000 1.036 93 I CA -0.565 60.771 61.300 0.060 0.000 1.336 93 I CB 1.120 39.208 38.000 0.147 0.000 1.407 93 I HN 0.839 nan 8.210 nan 0.000 0.497 94 S N 6.064 121.757 115.700 -0.011 0.000 2.537 94 S HA 0.562 5.027 4.470 -0.009 0.000 0.275 94 S C -0.425 174.201 174.600 0.044 0.000 1.272 94 S CA -0.723 57.470 58.200 -0.012 0.000 1.050 94 S CB 1.615 64.784 63.200 -0.050 0.000 0.961 94 S HN 0.348 nan 8.310 nan 0.000 0.496 95 V N 3.837 123.777 119.914 0.043 0.000 2.357 95 V HA 0.286 4.400 4.120 -0.009 0.000 0.281 95 V C -0.473 175.655 176.094 0.056 0.000 1.015 95 V CA -0.775 61.572 62.300 0.079 0.000 0.827 95 V CB 1.334 33.206 31.823 0.082 0.000 1.018 95 V HN 0.851 nan 8.190 nan 0.000 0.432 96 V N 6.533 126.489 119.914 0.071 0.000 2.385 96 V HA 0.357 4.472 4.120 -0.009 0.000 0.269 96 V C 0.147 176.284 176.094 0.072 0.000 1.043 96 V CA -0.275 62.072 62.300 0.079 0.000 0.906 96 V CB 1.179 33.071 31.823 0.115 0.000 0.995 96 V HN 0.613 nan 8.190 nan 0.000 0.467 97 L N 5.543 126.808 121.223 0.069 0.000 2.265 97 L HA 0.759 5.093 4.340 -0.009 0.000 0.288 97 L C 0.805 177.730 176.870 0.092 0.000 1.058 97 L CA 0.109 54.985 54.840 0.060 0.000 0.809 97 L CB 0.939 43.028 42.059 0.051 0.000 1.179 97 L HN 0.751 nan 8.230 nan 0.000 0.429 98 G N 1.457 110.312 108.800 0.090 0.000 3.176 98 G HA2 0.653 4.608 3.960 -0.009 0.000 0.272 98 G HA3 0.653 4.608 3.960 -0.009 0.000 0.272 98 G C -0.001 174.971 174.900 0.121 0.000 1.349 98 G CA 0.065 45.244 45.100 0.131 0.000 0.953 98 G HN 0.616 nan 8.290 nan 0.000 0.559 99 G N -0.651 108.241 108.800 0.154 0.000 3.226 99 G HA2 0.408 4.363 3.960 -0.009 0.000 0.190 99 G HA3 0.408 4.363 3.960 -0.009 0.000 0.190 99 G C 0.033 175.009 174.900 0.127 0.000 1.988 99 G CA 0.706 45.880 45.100 0.123 0.000 0.859 99 G HN 0.858 nan 8.290 nan 0.000 0.631 100 D N -2.437 118.053 120.400 0.150 0.000 2.354 100 D HA 0.143 4.778 4.640 -0.009 0.000 0.247 100 D C 0.793 177.270 176.300 0.295 0.000 1.138 100 D CA -0.465 53.659 54.000 0.207 0.000 0.958 100 D CB 0.739 41.648 40.800 0.182 0.000 1.144 100 D HN 0.459 nan 8.370 nan 0.000 0.458 101 H N -0.934 118.264 119.070 0.213 0.000 2.567 101 H HA -0.079 4.472 4.556 -0.008 0.000 0.276 101 H C 1.470 176.949 175.328 0.251 0.000 1.016 101 H CA 0.498 56.664 56.048 0.195 0.000 1.186 101 H CB 0.417 30.292 29.762 0.189 0.000 1.351 101 H HN 0.504 nan 8.280 nan 0.000 0.605 102 S N -0.241 115.672 115.700 0.355 0.000 2.453 102 S HA -0.115 4.350 4.470 -0.009 0.000 0.231 102 S C 1.896 176.627 174.600 0.218 0.000 1.005 102 S CA 0.428 58.781 58.200 0.255 0.000 0.949 102 S CB -0.052 63.309 63.200 0.269 0.000 0.774 102 S HN 0.302 nan 8.310 nan 0.000 0.510 103 M N 1.648 121.388 119.600 0.233 0.000 2.632 103 M HA 0.233 4.708 4.480 -0.009 0.000 0.256 103 M C 2.281 178.706 176.300 0.208 0.000 1.080 103 M CA 0.662 56.056 55.300 0.157 0.000 1.084 103 M CB -1.815 30.868 32.600 0.138 0.000 1.439 103 M HN 0.581 nan 8.290 nan 0.000 0.509 104 A N 0.790 123.773 122.820 0.271 0.000 1.933 104 A HA -0.125 4.190 4.320 -0.009 0.000 0.218 104 A C 2.214 179.960 177.584 0.269 0.000 1.175 104 A CA 1.048 53.273 52.037 0.314 0.000 0.628 104 A CB -0.589 18.633 19.000 0.371 0.000 0.814 104 A HN 0.443 nan 8.150 nan 0.000 0.444 105 I N -0.272 120.432 120.570 0.223 0.000 2.068 105 I HA -0.312 3.852 4.170 -0.009 0.000 0.238 105 I C 2.785 179.046 176.117 0.241 0.000 1.046 105 I CA 1.550 62.966 61.300 0.193 0.000 1.306 105 I CB -1.031 37.062 38.000 0.154 0.000 1.023 105 I HN 0.402 nan 8.210 nan 0.000 0.399 106 G N -0.304 108.666 108.800 0.283 0.000 2.480 106 G HA2 -0.350 3.605 3.960 -0.009 0.000 0.216 106 G HA3 -0.350 3.605 3.960 -0.009 0.000 0.216 106 G C 1.768 176.799 174.900 0.218 0.000 1.200 106 G CA 1.218 46.504 45.100 0.309 0.000 0.782 106 G HN 0.415 nan 8.290 nan 0.000 0.554 107 S N 0.222 116.036 115.700 0.190 0.000 2.380 107 S HA -0.156 4.309 4.470 -0.009 0.000 0.229 107 S C 2.401 177.076 174.600 0.126 0.000 1.043 107 S CA 1.645 59.956 58.200 0.184 0.000 1.038 107 S CB -0.296 63.059 63.200 0.259 0.000 0.872 107 S HN 0.390 nan 8.310 nan 0.000 0.456 108 I N 0.293 120.904 120.570 0.069 0.000 2.277 108 I HA -0.069 4.096 4.170 -0.009 0.000 0.243 108 I C 2.662 178.811 176.117 0.054 0.000 1.094 108 I CA 0.880 62.130 61.300 -0.084 0.000 1.393 108 I CB -0.627 37.334 38.000 -0.066 0.000 1.078 108 I HN 0.246 nan 8.210 nan 0.000 0.417 109 S N 1.084 116.861 115.700 0.127 0.000 2.365 109 S HA -0.192 4.273 4.470 -0.009 0.000 0.225 109 S C 2.133 176.837 174.600 0.175 0.000 1.039 109 S CA 1.735 60.030 58.200 0.158 0.000 1.033 109 S CB -0.864 62.486 63.200 0.250 0.000 0.887 109 S HN 0.654 nan 8.310 nan 0.000 0.447 110 G N 0.041 108.955 108.800 0.191 0.000 2.440 110 G HA2 -0.264 3.691 3.960 -0.009 0.000 0.218 110 G HA3 -0.264 3.691 3.960 -0.009 0.000 0.218 110 G C 1.152 176.164 174.900 0.188 0.000 1.154 110 G CA 1.137 46.334 45.100 0.162 0.000 0.767 110 G HN 0.678 nan 8.290 nan 0.000 0.552 111 H N 0.447 119.556 119.070 0.066 0.000 2.353 111 H HA 0.042 4.593 4.556 -0.009 0.000 0.300 111 H C 2.848 178.238 175.328 0.102 0.000 1.090 111 H CA 0.850 56.950 56.048 0.087 0.000 1.327 111 H CB 0.122 29.896 29.762 0.020 0.000 1.383 111 H HN 0.358 nan 8.280 nan 0.000 0.508 112 A N 1.224 124.118 122.820 0.123 0.000 1.902 112 A HA -0.198 4.117 4.320 -0.009 0.000 0.217 112 A C 2.368 179.996 177.584 0.072 0.000 1.181 112 A CA 1.409 53.474 52.037 0.046 0.000 0.623 112 A CB -0.503 18.513 19.000 0.028 0.000 0.818 112 A HN 0.447 nan 8.150 nan 0.000 0.443 113 R N -0.779 119.776 120.500 0.092 0.000 2.113 113 R HA -0.165 4.170 4.340 -0.009 0.000 0.244 113 R C 1.897 178.215 176.300 0.029 0.000 1.142 113 R CA 1.898 58.038 56.100 0.066 0.000 0.953 113 R CB -0.607 29.741 30.300 0.080 0.000 0.860 113 R HN 0.427 nan 8.270 nan 0.000 0.438 114 V N -0.554 119.384 119.914 0.040 0.000 2.788 114 V HA -0.073 4.042 4.120 -0.009 0.000 0.251 114 V C 0.654 176.548 176.094 -0.333 0.000 1.068 114 V CA 1.093 63.328 62.300 -0.110 0.000 1.090 114 V CB -0.273 31.510 31.823 -0.066 0.000 0.710 114 V HN 0.354 nan 8.190 nan 0.000 0.467 115 H N 0.294 119.408 119.070 0.073 0.000 2.439 115 H HA 0.215 4.766 4.556 -0.008 0.000 0.228 115 H C -1.902 173.408 175.328 -0.029 0.000 1.423 115 H CA -1.295 54.767 56.048 0.024 0.000 1.386 115 H CB 0.904 30.681 29.762 0.025 0.000 1.641 115 H HN 0.246 nan 8.280 nan 0.000 0.508 116 P HA -0.155 nan 4.420 nan 0.000 0.227 116 P C 0.687 177.999 177.300 0.020 0.000 1.145 116 P CA 1.168 64.284 63.100 0.025 0.000 0.769 116 P CB 0.317 32.027 31.700 0.016 0.000 0.769 117 D N -0.840 119.582 120.400 0.037 0.000 2.369 117 D HA 0.018 4.653 4.640 -0.009 0.000 0.211 117 D C 1.074 177.381 176.300 0.011 0.000 1.077 117 D CA -0.238 53.777 54.000 0.024 0.000 0.842 117 D CB -0.653 40.168 40.800 0.035 0.000 0.947 117 D HN 0.107 nan 8.370 nan 0.000 0.509 118 L N 1.440 122.655 121.223 -0.013 0.000 2.489 118 L HA 0.193 4.528 4.340 -0.009 0.000 0.285 118 L C 0.325 177.190 176.870 -0.007 0.000 1.259 118 L CA -1.494 53.315 54.840 -0.052 0.000 0.828 118 L CB -0.446 41.485 42.059 -0.214 0.000 1.094 118 L HN 0.228 nan 8.230 nan 0.000 0.524 119 C N -0.663 118.656 119.300 0.032 0.000 2.667 119 C HA 0.951 5.405 4.460 -0.009 0.000 0.323 119 C C -0.067 174.998 174.990 0.125 0.000 1.214 119 C CA -0.974 58.091 59.018 0.078 0.000 1.721 119 C CB 1.044 28.846 27.740 0.105 0.000 2.275 119 C HN 0.796 nan 8.230 nan 0.000 0.491 120 V N 2.066 122.064 119.914 0.140 0.000 2.487 120 V HA 0.463 4.578 4.120 -0.009 0.000 0.298 120 V C -0.280 175.912 176.094 0.162 0.000 1.028 120 V CA -0.279 62.147 62.300 0.209 0.000 0.860 120 V CB 1.484 33.460 31.823 0.256 0.000 0.991 120 V HN 0.823 nan 8.190 nan 0.000 0.427 121 I N 4.445 125.107 120.570 0.154 0.000 2.328 121 I HA 0.279 4.444 4.170 -0.009 0.000 0.287 121 I C -0.638 175.552 176.117 0.123 0.000 1.012 121 I CA -0.176 61.180 61.300 0.092 0.000 1.195 121 I CB 1.022 39.041 38.000 0.031 0.000 1.350 121 I HN 0.655 nan 8.210 nan 0.000 0.464 122 W N 8.655 129.895 121.300 -0.101 0.000 2.298 122 W HA 0.434 5.089 4.660 -0.008 0.000 0.327 122 W C -0.820 175.682 176.519 -0.028 0.000 0.988 122 W CA -0.716 56.594 57.345 -0.058 0.000 1.448 122 W CB 1.509 30.858 29.460 -0.185 0.000 1.243 122 W HN 0.220 nan 8.180 nan 0.000 0.388 123 V N 3.800 123.581 119.914 -0.222 0.000 2.368 123 V HA 0.486 4.601 4.120 -0.009 0.000 0.266 123 V C -0.437 175.441 176.094 -0.360 0.000 1.045 123 V CA -0.199 61.878 62.300 -0.371 0.000 0.899 123 V CB 1.232 32.501 31.823 -0.925 0.000 1.006 123 V HN 0.466 nan 8.190 nan 0.000 0.470 124 D N 3.481 123.863 120.400 -0.031 0.000 2.639 124 D HA 0.621 5.256 4.640 -0.009 0.000 0.271 124 D C 0.364 176.674 176.300 0.017 0.000 1.254 124 D CA 0.025 54.066 54.000 0.069 0.000 0.810 124 D CB 2.520 43.580 40.800 0.433 0.000 1.351 124 D HN 0.537 nan 8.370 nan 0.000 0.427 125 A N 0.646 123.373 122.820 -0.155 0.000 2.195 125 A HA 0.208 4.523 4.320 -0.009 0.000 0.210 125 A C 0.203 177.504 177.584 -0.470 0.000 1.165 125 A CA 0.833 52.651 52.037 -0.365 0.000 0.806 125 A CB -0.312 18.368 19.000 -0.534 0.000 0.847 125 A HN 0.561 nan 8.150 nan 0.000 0.482 126 H N -2.701 116.416 119.070 0.079 0.000 2.797 126 H HA 0.471 5.022 4.556 -0.008 0.000 0.362 126 H C 1.255 176.593 175.328 0.018 0.000 1.183 126 H CA -0.015 56.044 56.048 0.018 0.000 1.197 126 H CB 1.114 30.894 29.762 0.030 0.000 1.835 126 H HN 0.086 nan 8.280 nan 0.000 0.567 127 T N -3.119 111.410 114.554 -0.042 0.000 3.031 127 T HA 0.000 4.345 4.350 -0.009 0.000 0.254 127 T C 0.097 174.733 174.700 -0.107 0.000 1.060 127 T CA 0.385 62.271 62.100 -0.356 0.000 1.135 127 T CB -0.128 68.403 68.868 -0.561 0.000 0.896 127 T HN 0.677 nan 8.240 nan 0.000 0.472 128 D N 0.480 120.870 120.400 -0.017 0.000 2.751 128 D HA -0.148 4.487 4.640 -0.009 0.000 0.233 128 D C 0.075 176.303 176.300 -0.119 0.000 1.149 128 D CA 0.424 54.404 54.000 -0.033 0.000 0.682 128 D CB -1.740 39.122 40.800 0.103 0.000 1.068 128 D HN 0.572 nan 8.370 nan 0.000 0.429 129 I N -0.565 119.930 120.570 -0.126 0.000 3.762 129 I HA 0.008 4.173 4.170 -0.009 0.000 0.333 129 I C -0.012 176.028 176.117 -0.128 0.000 1.566 129 I CA -0.275 60.947 61.300 -0.130 0.000 1.129 129 I CB 0.103 38.038 38.000 -0.108 0.000 1.218 129 I HN -0.140 nan 8.210 nan 0.000 0.456 130 N N 2.139 120.772 118.700 -0.112 0.000 2.513 130 N HA 0.118 4.853 4.740 -0.009 0.000 0.268 130 N C 0.106 175.495 175.510 -0.202 0.000 1.180 130 N CA 0.278 53.258 53.050 -0.116 0.000 0.948 130 N CB 1.174 39.618 38.487 -0.073 0.000 1.083 130 N HN 0.244 nan 8.380 nan 0.000 0.455 131 T N -0.866 113.524 114.554 -0.273 0.000 2.899 131 T HA 0.297 4.642 4.350 -0.009 0.000 0.284 131 T C -1.852 172.663 174.700 -0.308 0.000 1.004 131 T CA -1.783 59.986 62.100 -0.551 0.000 1.043 131 T CB 1.571 70.111 68.868 -0.547 0.000 1.013 131 T HN 0.144 nan 8.240 nan 0.000 0.518 132 P HA -0.016 nan 4.420 nan 0.000 0.225 132 P C 0.915 178.242 177.300 0.044 0.000 1.141 132 P CA 0.892 63.995 63.100 0.006 0.000 0.774 132 P CB -0.103 31.710 31.700 0.188 0.000 0.760 133 L N -2.358 118.863 121.223 -0.002 0.000 2.554 133 L HA 0.083 4.418 4.340 -0.009 0.000 0.225 133 L C 1.922 178.780 176.870 -0.021 0.000 1.104 133 L CA 1.238 56.086 54.840 0.014 0.000 0.866 133 L CB -0.640 41.441 42.059 0.036 0.000 1.047 133 L HN 0.095 nan 8.230 nan 0.000 0.468 134 T N -6.009 108.518 114.554 -0.045 0.000 2.990 134 T HA 0.038 4.383 4.350 -0.009 0.000 0.250 134 T C 1.031 175.711 174.700 -0.033 0.000 1.041 134 T CA -0.069 62.004 62.100 -0.045 0.000 1.010 134 T CB -0.005 68.829 68.868 -0.056 0.000 1.003 134 T HN -0.069 nan 8.240 nan 0.000 0.499 135 T N 2.095 116.634 114.554 -0.025 0.000 2.940 135 T HA 0.210 4.555 4.350 -0.009 0.000 0.309 135 T C 1.184 175.884 174.700 0.000 0.000 1.056 135 T CA 0.127 62.223 62.100 -0.007 0.000 1.137 135 T CB 0.652 69.528 68.868 0.015 0.000 0.976 135 T HN 0.295 nan 8.240 nan 0.000 0.547 136 S N 1.848 117.550 115.700 0.003 0.000 2.421 136 S HA 0.083 4.548 4.470 -0.009 0.000 0.224 136 S C 0.875 175.484 174.600 0.014 0.000 1.035 136 S CA 0.140 58.342 58.200 0.004 0.000 0.953 136 S CB 0.196 63.396 63.200 0.001 0.000 0.810 136 S HN 0.867 nan 8.310 nan 0.000 0.497 137 S N 0.262 115.976 115.700 0.024 0.000 2.501 137 S HA 0.623 5.088 4.470 -0.009 0.000 0.301 137 S C 0.892 175.521 174.600 0.048 0.000 1.096 137 S CA -0.486 57.734 58.200 0.033 0.000 1.063 137 S CB 1.573 64.798 63.200 0.042 0.000 1.042 137 S HN 0.206 nan 8.310 nan 0.000 0.494 138 G N 1.431 110.261 108.800 0.050 0.000 2.708 138 G HA2 -0.044 3.911 3.960 -0.009 0.000 0.210 138 G HA3 -0.044 3.911 3.960 -0.009 0.000 0.210 138 G C 0.182 175.132 174.900 0.082 0.000 1.141 138 G CA -0.347 44.796 45.100 0.072 0.000 0.788 138 G HN 0.721 nan 8.290 nan 0.000 0.531 139 N N 0.734 119.480 118.700 0.076 0.000 2.417 139 N HA 0.021 4.756 4.740 -0.009 0.000 0.272 139 N C 1.310 176.924 175.510 0.172 0.000 1.304 139 N CA 0.066 53.176 53.050 0.099 0.000 0.906 139 N CB 1.279 39.845 38.487 0.132 0.000 1.135 139 N HN 0.103 nan 8.380 nan 0.000 0.483 140 L N 1.744 123.050 121.223 0.138 0.000 2.291 140 L HA -0.127 4.208 4.340 -0.009 0.000 0.214 140 L C 1.941 178.915 176.870 0.174 0.000 1.120 140 L CA 0.739 55.642 54.840 0.105 0.000 0.799 140 L CB -0.348 41.759 42.059 0.080 0.000 0.925 140 L HN 0.749 nan 8.230 nan 0.000 0.446 141 H N -2.307 116.799 119.070 0.061 0.000 2.568 141 H HA -0.009 4.541 4.556 -0.009 0.000 0.281 141 H C 1.635 177.020 175.328 0.094 0.000 1.028 141 H CA 0.554 56.664 56.048 0.104 0.000 1.199 141 H CB -0.045 29.789 29.762 0.120 0.000 1.352 141 H HN 0.220 nan 8.280 nan 0.000 0.605 142 G N -0.095 108.750 108.800 0.075 0.000 3.324 142 G HA2 0.052 4.007 3.960 -0.009 0.000 0.251 142 G HA3 0.052 4.007 3.960 -0.009 0.000 0.251 142 G C 0.802 175.686 174.900 -0.027 0.000 1.072 142 G CA -0.279 44.768 45.100 -0.088 0.000 0.787 142 G HN 0.471 nan 8.290 nan 0.000 0.537 143 Q N -0.445 119.361 119.800 0.010 0.000 2.164 143 Q HA 0.099 4.434 4.340 -0.009 0.000 0.226 143 Q C -1.329 174.703 176.000 0.053 0.000 0.813 143 Q CA -0.895 54.917 55.803 0.015 0.000 0.978 143 Q CB 0.900 29.690 28.738 0.087 0.000 1.149 143 Q HN 0.196 nan 8.270 nan 0.000 0.489 144 P HA -0.256 nan 4.420 nan 0.000 0.217 144 P C 1.435 178.740 177.300 0.009 0.000 1.162 144 P CA 1.494 64.603 63.100 0.016 0.000 0.901 144 P CB 0.071 31.831 31.700 0.101 0.000 0.793 145 V N -0.335 119.473 119.914 -0.177 0.000 2.392 145 V HA -0.274 3.841 4.120 -0.009 0.000 0.249 145 V C 2.453 178.497 176.094 -0.084 0.000 1.059 145 V CA 2.125 64.282 62.300 -0.237 0.000 1.051 145 V CB -1.908 29.676 31.823 -0.399 0.000 0.658 145 V HN 0.133 nan 8.190 nan 0.000 0.455 146 A N -0.225 122.555 122.820 -0.066 0.000 1.940 146 A HA -0.179 4.136 4.320 -0.009 0.000 0.219 146 A C 1.922 179.462 177.584 -0.073 0.000 1.176 146 A CA 1.808 53.748 52.037 -0.162 0.000 0.631 146 A CB -0.701 18.036 19.000 -0.438 0.000 0.814 146 A HN 0.501 nan 8.150 nan 0.000 0.446 147 F N -0.596 119.294 119.950 -0.100 0.000 2.748 147 F HA 0.145 4.667 4.527 -0.008 0.000 0.299 147 F C 1.659 177.450 175.800 -0.015 0.000 1.154 147 F CA 0.589 58.591 58.000 0.004 0.000 1.446 147 F CB -0.088 38.860 39.000 -0.086 0.000 1.112 147 F HN 0.098 nan 8.300 nan 0.000 0.584 148 L N -1.268 120.032 121.223 0.127 0.000 2.575 148 L HA 0.182 4.517 4.340 -0.009 0.000 0.228 148 L C 0.536 177.418 176.870 0.020 0.000 1.075 148 L CA 0.041 54.917 54.840 0.060 0.000 0.867 148 L CB 0.134 42.221 42.059 0.048 0.000 1.097 148 L HN -0.119 nan 8.230 nan 0.000 0.485 149 L N 0.925 122.153 121.223 0.008 0.000 2.367 149 L HA 0.079 4.414 4.340 -0.009 0.000 0.275 149 L C 1.215 178.088 176.870 0.005 0.000 1.129 149 L CA 0.075 54.913 54.840 -0.003 0.000 0.839 149 L CB 1.292 43.342 42.059 -0.015 0.000 1.133 149 L HN 0.118 nan 8.230 nan 0.000 0.453 150 K N 1.940 122.338 120.400 -0.003 0.000 2.025 150 K HA -0.162 4.153 4.320 -0.009 0.000 0.207 150 K C 1.457 178.052 176.600 -0.009 0.000 1.049 150 K CA 1.353 57.634 56.287 -0.010 0.000 0.933 150 K CB 0.088 32.581 32.500 -0.011 0.000 0.714 150 K HN 0.523 nan 8.250 nan 0.000 0.438 151 E N 0.634 120.831 120.200 -0.005 0.000 2.396 151 E HA -0.155 4.190 4.350 -0.009 0.000 0.200 151 E C 1.017 177.623 176.600 0.010 0.000 1.023 151 E CA 0.729 57.126 56.400 -0.004 0.000 0.857 151 E CB 0.024 29.720 29.700 -0.007 0.000 0.775 151 E HN 0.071 nan 8.360 nan 0.000 0.525 152 L N -0.004 121.236 121.223 0.030 0.000 2.640 152 L HA 0.140 4.475 4.340 -0.009 0.000 0.230 152 L C 0.454 177.384 176.870 0.099 0.000 1.123 152 L CA 0.138 55.033 54.840 0.091 0.000 0.900 152 L CB -0.082 42.043 42.059 0.110 0.000 1.146 152 L HN -0.148 nan 8.230 nan 0.000 0.484 153 K N 0.103 120.498 120.400 -0.008 0.000 2.453 153 K HA 0.285 4.600 4.320 -0.009 0.000 0.280 153 K C 1.347 177.848 176.600 -0.165 0.000 1.045 153 K CA 1.061 57.276 56.287 -0.120 0.000 1.059 153 K CB -0.057 32.387 32.500 -0.094 0.000 0.901 153 K HN 0.279 nan 8.250 nan 0.000 0.475 154 G N 3.948 112.548 108.800 -0.333 0.000 2.234 154 G HA2 -0.272 3.683 3.960 -0.009 0.000 0.260 154 G HA3 -0.272 3.683 3.960 -0.009 0.000 0.260 154 G C 0.665 175.455 174.900 -0.184 0.000 0.987 154 G CA 0.254 45.191 45.100 -0.272 0.000 0.625 154 G HN 0.629 nan 8.290 nan 0.000 0.532 155 K N 0.017 120.375 120.400 -0.070 0.000 2.555 155 K HA 0.249 4.564 4.320 -0.009 0.000 0.193 155 K C 0.479 177.215 176.600 0.227 0.000 1.032 155 K CA 1.066 57.412 56.287 0.099 0.000 1.004 155 K CB -0.611 31.988 32.500 0.166 0.000 0.804 155 K HN 0.931 nan 8.250 nan 0.000 0.496 156 F N -1.245 118.650 119.950 -0.091 0.000 2.688 156 F HA 0.435 4.957 4.527 -0.008 0.000 0.308 156 F C -2.998 172.766 175.800 -0.061 0.000 1.117 156 F CA -3.210 54.743 58.000 -0.078 0.000 0.976 156 F CB 0.271 39.194 39.000 -0.128 0.000 1.291 156 F HN -0.261 nan 8.300 nan 0.000 0.439 157 P HA 0.027 nan 4.420 nan 0.000 0.267 157 P C -0.584 176.664 177.300 -0.086 0.000 1.201 157 P CA 0.126 63.270 63.100 0.074 0.000 0.775 157 P CB 0.767 32.676 31.700 0.350 0.000 0.854 158 D N 0.244 120.568 120.400 -0.127 0.000 2.382 158 D HA 0.151 4.785 4.640 -0.009 0.000 0.240 158 D C -0.048 176.070 176.300 -0.304 0.000 1.146 158 D CA 0.216 54.091 54.000 -0.208 0.000 0.897 158 D CB 0.789 41.515 40.800 -0.123 0.000 1.197 158 D HN 0.034 nan 8.370 nan 0.000 0.432 159 V N 2.600 122.381 119.914 -0.222 0.000 2.495 159 V HA 0.200 4.315 4.120 -0.009 0.000 0.298 159 V C -2.219 173.865 176.094 -0.016 0.000 1.031 159 V CA -1.869 60.231 62.300 -0.333 0.000 0.871 159 V CB 1.747 33.572 31.823 0.004 0.000 0.988 159 V HN 0.341 nan 8.190 nan 0.000 0.432 160 P HA 0.087 nan 4.420 nan 0.000 0.225 160 P C 0.965 178.323 177.300 0.097 0.000 1.054 160 P CA 1.699 64.813 63.100 0.023 0.000 1.244 160 P CB -0.282 31.453 31.700 0.058 0.000 1.310 161 G N 1.047 109.897 108.800 0.083 0.000 2.336 161 G HA2 -0.244 3.711 3.960 -0.009 0.000 0.194 161 G HA3 -0.244 3.711 3.960 -0.009 0.000 0.194 161 G C 0.462 175.351 174.900 -0.017 0.000 0.999 161 G CA -0.543 44.549 45.100 -0.014 0.000 0.669 161 G HN 0.370 nan 8.290 nan 0.000 0.482 162 F N 2.873 122.903 119.950 0.134 0.000 2.641 162 F HA 0.247 4.769 4.527 -0.009 0.000 0.302 162 F C 2.357 178.001 175.800 -0.261 0.000 1.098 162 F CA 0.812 58.755 58.000 -0.094 0.000 1.318 162 F CB 0.510 39.577 39.000 0.112 0.000 1.035 162 F HN 0.215 nan 8.300 nan 0.000 0.551 163 S N 0.940 116.684 115.700 0.074 0.000 2.365 163 S HA -0.271 4.194 4.470 -0.009 0.000 0.225 163 S C 1.904 176.502 174.600 -0.003 0.000 1.039 163 S CA 1.487 59.713 58.200 0.043 0.000 1.033 163 S CB -1.250 62.013 63.200 0.105 0.000 0.887 163 S HN 0.722 nan 8.310 nan 0.000 0.447 164 W N 2.533 123.861 121.300 0.047 0.000 2.480 164 W HA 0.194 4.848 4.660 -0.009 0.000 0.257 164 W C -0.169 176.390 176.519 0.067 0.000 1.235 164 W CA -0.121 57.246 57.345 0.038 0.000 1.218 164 W CB -1.280 28.184 29.460 0.007 0.000 1.131 164 W HN 0.018 nan 8.180 nan 0.000 0.606 165 V N 2.901 122.352 119.914 -0.772 0.000 2.614 165 V HA 0.179 4.294 4.120 -0.009 0.000 0.291 165 V C 0.298 176.264 176.094 -0.213 0.000 1.049 165 V CA 0.405 62.320 62.300 -0.643 0.000 1.038 165 V CB 1.165 32.600 31.823 -0.647 0.000 0.980 165 V HN -0.039 nan 8.190 nan 0.000 0.481 166 T N 6.310 120.801 114.554 -0.106 0.000 2.991 166 T HA 0.310 4.655 4.350 -0.009 0.000 0.347 166 T C -2.530 172.154 174.700 -0.026 0.000 1.122 166 T CA -1.099 60.974 62.100 -0.044 0.000 1.062 166 T CB 1.169 70.037 68.868 0.000 0.000 1.043 166 T HN 0.455 nan 8.240 nan 0.000 0.491 167 P HA -0.071 nan 4.420 nan 0.000 0.235 167 P C 1.113 178.410 177.300 -0.004 0.000 1.068 167 P CA 0.053 63.146 63.100 -0.011 0.000 0.934 167 P CB -0.353 31.334 31.700 -0.021 0.000 0.863 168 C N 4.041 123.344 119.300 0.005 0.000 2.522 168 C HA 0.129 4.584 4.460 -0.009 0.000 0.280 168 C C 1.258 176.249 174.990 0.002 0.000 1.303 168 C CA 0.074 59.096 59.018 0.007 0.000 1.709 168 C CB -1.000 26.749 27.740 0.015 0.000 2.071 168 C HN 0.486 nan 8.230 nan 0.000 0.492 169 I N 1.961 122.532 120.570 0.001 0.000 2.750 169 I HA 0.657 4.822 4.170 -0.009 0.000 0.308 169 I C -0.116 176.000 176.117 -0.002 0.000 1.016 169 I CA -0.629 60.671 61.300 0.000 0.000 1.098 169 I CB 1.216 39.217 38.000 0.003 0.000 1.279 169 I HN 0.435 nan 8.210 nan 0.000 0.454 170 S N 2.842 118.542 115.700 0.001 0.000 2.745 170 S HA 0.720 5.185 4.470 -0.009 0.000 0.292 170 S C 0.986 175.592 174.600 0.009 0.000 1.133 170 S CA -0.189 58.012 58.200 0.001 0.000 0.998 170 S CB 1.358 64.558 63.200 -0.001 0.000 1.087 170 S HN 1.065 nan 8.310 nan 0.000 0.551 171 A N -0.142 122.685 122.820 0.012 0.000 2.216 171 A HA 0.106 4.421 4.320 -0.009 0.000 0.214 171 A C 1.665 179.294 177.584 0.075 0.000 1.160 171 A CA 1.000 53.053 52.037 0.028 0.000 0.725 171 A CB -0.675 18.337 19.000 0.020 0.000 0.784 171 A HN 0.630 nan 8.150 nan 0.000 0.472 172 K N 0.053 120.495 120.400 0.069 0.000 2.374 172 K HA 0.085 4.400 4.320 -0.009 0.000 0.196 172 K C 0.154 176.821 176.600 0.111 0.000 1.023 172 K CA 0.586 56.935 56.287 0.102 0.000 1.103 172 K CB 0.320 32.824 32.500 0.006 0.000 0.848 172 K HN 0.417 nan 8.250 nan 0.000 0.528 173 D N -0.538 119.919 120.400 0.096 0.000 2.433 173 D HA 0.102 4.736 4.640 -0.009 0.000 0.211 173 D C 0.020 176.389 176.300 0.116 0.000 1.114 173 D CA -0.000 54.056 54.000 0.094 0.000 0.837 173 D CB 1.076 41.901 40.800 0.041 0.000 0.984 173 D HN 0.166 nan 8.370 nan 0.000 0.505 174 I N 0.913 121.540 120.570 0.095 0.000 2.603 174 I HA 0.355 4.520 4.170 -0.009 0.000 0.300 174 I C -1.463 174.640 176.117 -0.023 0.000 1.017 174 I CA -0.774 60.529 61.300 0.005 0.000 1.098 174 I CB 2.206 40.124 38.000 -0.137 0.000 1.279 174 I HN -0.402 nan 8.210 nan 0.000 0.437 175 V N 6.844 126.720 119.914 -0.063 0.000 2.612 175 V HA 0.354 4.469 4.120 -0.009 0.000 0.301 175 V C -1.036 175.057 176.094 -0.002 0.000 1.059 175 V CA -0.536 61.743 62.300 -0.035 0.000 0.886 175 V CB 1.606 33.457 31.823 0.048 0.000 1.007 175 V HN 0.558 nan 8.190 nan 0.000 0.426 176 Y N 4.400 124.797 120.300 0.163 0.000 2.316 176 Y HA 0.697 5.242 4.550 -0.009 0.000 0.324 176 Y C 0.382 176.423 175.900 0.235 0.000 1.267 176 Y CA -0.604 57.621 58.100 0.208 0.000 1.311 176 Y CB 1.226 39.776 38.460 0.150 0.000 1.267 176 Y HN 0.413 nan 8.280 nan 0.000 0.516 177 I N 0.775 121.562 120.570 0.362 0.000 2.611 177 I HA 0.355 4.519 4.170 -0.009 0.000 0.287 177 I C 0.134 176.314 176.117 0.105 0.000 1.184 177 I CA -0.328 61.096 61.300 0.207 0.000 1.054 177 I CB 2.002 40.033 38.000 0.051 0.000 1.257 177 I HN 0.773 nan 8.210 nan 0.000 0.435 178 G N 5.073 113.928 108.800 0.092 0.000 2.163 178 G HA2 -0.171 3.783 3.960 -0.009 0.000 0.213 178 G HA3 -0.171 3.783 3.960 -0.009 0.000 0.213 178 G C 0.019 174.908 174.900 -0.018 0.000 0.991 178 G CA -0.665 44.447 45.100 0.019 0.000 0.653 178 G HN 0.458 nan 8.290 nan 0.000 0.518 179 L N 0.183 121.394 121.223 -0.020 0.000 2.525 179 L HA 0.402 4.737 4.340 -0.009 0.000 0.278 179 L C 1.724 178.517 176.870 -0.127 0.000 1.218 179 L CA 1.162 55.930 54.840 -0.119 0.000 0.878 179 L CB 0.500 42.421 42.059 -0.230 0.000 1.127 179 L HN 0.569 nan 8.230 nan 0.000 0.492 180 R N -0.058 120.351 120.500 -0.151 0.000 2.467 180 R HA 0.154 4.489 4.340 -0.009 0.000 0.253 180 R C -0.593 175.645 176.300 -0.103 0.000 0.910 180 R CA -0.394 55.634 56.100 -0.120 0.000 1.167 180 R CB 0.293 30.540 30.300 -0.089 0.000 1.748 180 R HN 0.492 nan 8.270 nan 0.000 0.465 181 D N 1.646 121.990 120.400 -0.093 0.000 2.400 181 D HA 0.277 4.911 4.640 -0.009 0.000 0.272 181 D C -1.278 175.035 176.300 0.021 0.000 1.220 181 D CA -0.329 53.673 54.000 0.003 0.000 0.897 181 D CB 1.738 42.612 40.800 0.123 0.000 1.134 181 D HN 0.075 nan 8.370 nan 0.000 0.507 182 V N 2.698 122.571 119.914 -0.069 0.000 2.435 182 V HA 0.399 4.514 4.120 -0.009 0.000 0.290 182 V C 0.357 176.415 176.094 -0.061 0.000 1.030 182 V CA -0.982 61.265 62.300 -0.089 0.000 0.881 182 V CB 1.748 33.463 31.823 -0.180 0.000 0.983 182 V HN 0.343 nan 8.190 nan 0.000 0.445 183 D N 5.464 125.842 120.400 -0.036 0.000 2.339 183 D HA 0.213 4.848 4.640 -0.009 0.000 0.245 183 D C -1.572 174.731 176.300 0.004 0.000 1.115 183 D CA -1.482 52.506 54.000 -0.020 0.000 0.917 183 D CB 1.597 42.384 40.800 -0.021 0.000 1.192 183 D HN 0.236 nan 8.370 nan 0.000 0.428 184 P HA -0.128 nan 4.420 nan 0.000 0.216 184 P C 1.422 178.769 177.300 0.079 0.000 1.153 184 P CA 1.395 64.528 63.100 0.056 0.000 0.858 184 P CB 0.197 31.910 31.700 0.020 0.000 0.789 185 G N -0.118 108.699 108.800 0.028 0.000 2.418 185 G HA2 -0.248 3.707 3.960 -0.009 0.000 0.217 185 G HA3 -0.248 3.707 3.960 -0.009 0.000 0.217 185 G C 1.470 176.412 174.900 0.071 0.000 1.158 185 G CA 0.624 45.740 45.100 0.028 0.000 0.771 185 G HN 0.279 nan 8.290 nan 0.000 0.545 186 E N -0.604 119.612 120.200 0.027 0.000 2.077 186 E HA -0.159 4.186 4.350 -0.009 0.000 0.193 186 E C 2.104 178.722 176.600 0.029 0.000 0.989 186 E CA 0.786 57.183 56.400 -0.006 0.000 0.800 186 E CB -0.328 29.337 29.700 -0.058 0.000 0.746 186 E HN 0.648 nan 8.360 nan 0.000 0.452 187 H N -0.524 118.515 119.070 -0.053 0.000 2.353 187 H HA -0.189 4.361 4.556 -0.009 0.000 0.300 187 H C 2.134 177.463 175.328 0.001 0.000 1.090 187 H CA 1.435 57.444 56.048 -0.064 0.000 1.327 187 H CB 0.006 29.736 29.762 -0.053 0.000 1.383 187 H HN 0.180 nan 8.280 nan 0.000 0.508 188 Y N 1.540 121.778 120.300 -0.104 0.000 2.030 188 Y HA -0.308 4.237 4.550 -0.009 0.000 0.274 188 Y C 2.564 178.385 175.900 -0.131 0.000 1.153 188 Y CA 2.164 60.175 58.100 -0.148 0.000 1.115 188 Y CB -0.763 37.653 38.460 -0.073 0.000 0.969 188 Y HN 0.142 nan 8.280 nan 0.000 0.488 189 I N 0.644 121.211 120.570 -0.004 0.000 2.068 189 I HA -0.401 3.764 4.170 -0.009 0.000 0.238 189 I C 2.602 178.646 176.117 -0.121 0.000 1.046 189 I CA 2.461 63.717 61.300 -0.074 0.000 1.306 189 I CB -0.934 37.067 38.000 0.001 0.000 1.023 189 I HN 0.482 nan 8.210 nan 0.000 0.399 190 I N -1.021 119.506 120.570 -0.073 0.000 2.335 190 I HA -0.256 3.909 4.170 -0.009 0.000 0.251 190 I C 2.321 178.423 176.117 -0.025 0.000 1.129 190 I CA 1.611 62.905 61.300 -0.011 0.000 1.402 190 I CB -0.487 37.523 38.000 0.017 0.000 1.069 190 I HN 0.153 nan 8.210 nan 0.000 0.424 191 K N 1.010 121.321 120.400 -0.148 0.000 2.116 191 K HA 0.018 4.333 4.320 -0.009 0.000 0.203 191 K C 2.172 178.641 176.600 -0.219 0.000 1.052 191 K CA 1.570 57.745 56.287 -0.188 0.000 0.952 191 K CB -0.617 31.658 32.500 -0.374 0.000 0.729 191 K HN 0.383 nan 8.250 nan 0.000 0.446 192 T N 1.618 115.982 114.554 -0.317 0.000 2.812 192 T HA -0.043 4.302 4.350 -0.009 0.000 0.264 192 T C 1.395 175.991 174.700 -0.174 0.000 1.042 192 T CA 0.806 62.713 62.100 -0.322 0.000 1.140 192 T CB -0.001 68.558 68.868 -0.515 0.000 0.870 192 T HN -0.044 nan 8.240 nan 0.000 0.445 193 L N 0.928 122.076 121.223 -0.125 0.000 2.627 193 L HA 0.351 4.686 4.340 -0.009 0.000 0.232 193 L C 1.550 178.396 176.870 -0.040 0.000 1.150 193 L CA 0.134 54.935 54.840 -0.064 0.000 0.917 193 L CB -1.073 40.963 42.059 -0.037 0.000 1.104 193 L HN 0.351 nan 8.230 nan 0.000 0.445 194 G N 0.960 109.726 108.800 -0.056 0.000 2.395 194 G HA2 -0.302 3.653 3.960 -0.009 0.000 0.292 194 G HA3 -0.302 3.653 3.960 -0.009 0.000 0.292 194 G C 0.264 175.151 174.900 -0.021 0.000 0.953 194 G CA 0.125 45.197 45.100 -0.047 0.000 1.207 194 G HN 0.351 nan 8.290 nan 0.000 0.503 195 I N -0.204 120.370 120.570 0.006 0.000 2.365 195 I HA 0.268 4.432 4.170 -0.009 0.000 0.291 195 I C 0.735 176.806 176.117 -0.077 0.000 1.004 195 I CA -0.957 60.365 61.300 0.037 0.000 1.311 195 I CB 1.283 39.369 38.000 0.144 0.000 1.401 195 I HN 0.076 nan 8.210 nan 0.000 0.491 196 K N 6.666 126.930 120.400 -0.227 0.000 2.326 196 K HA 0.250 4.565 4.320 -0.009 0.000 0.275 196 K C -1.172 175.236 176.600 -0.320 0.000 1.018 196 K CA 0.319 56.262 56.287 -0.573 0.000 0.962 196 K CB 0.354 32.167 32.500 -1.146 0.000 0.953 196 K HN 0.444 nan 8.250 nan 0.000 0.475 197 Y N 0.689 120.724 120.300 -0.442 0.000 2.641 197 Y HA 0.581 5.126 4.550 -0.009 0.000 0.333 197 Y C -1.689 173.861 175.900 -0.584 0.000 1.174 197 Y CA -1.855 56.099 58.100 -0.244 0.000 1.057 197 Y CB 0.751 39.195 38.460 -0.027 0.000 1.322 197 Y HN 0.319 nan 8.280 nan 0.000 0.457 198 F N 2.073 122.209 119.950 0.308 0.000 2.771 198 F HA 0.555 5.078 4.527 -0.007 0.000 0.365 198 F C 0.178 176.061 175.800 0.138 0.000 1.169 198 F CA -0.663 57.445 58.000 0.180 0.000 1.093 198 F CB 1.736 40.769 39.000 0.054 0.000 1.363 198 F HN 0.719 nan 8.300 nan 0.000 0.496 199 S N 2.359 118.199 115.700 0.234 0.000 2.645 199 S HA 0.267 4.732 4.470 -0.009 0.000 0.266 199 S C 1.437 176.087 174.600 0.085 0.000 1.258 199 S CA -0.838 57.401 58.200 0.065 0.000 0.990 199 S CB 0.892 64.055 63.200 -0.063 0.000 0.967 199 S HN 0.504 nan 8.310 nan 0.000 0.556 200 M N 1.486 121.103 119.600 0.029 0.000 2.195 200 M HA -0.098 4.377 4.480 -0.009 0.000 0.260 200 M C 2.472 178.796 176.300 0.041 0.000 1.066 200 M CA 2.162 57.481 55.300 0.032 0.000 1.089 200 M CB -2.448 30.157 32.600 0.008 0.000 1.377 200 M HN 1.038 nan 8.290 nan 0.000 0.411 201 T N -1.890 112.684 114.554 0.034 0.000 2.867 201 T HA -0.126 4.219 4.350 -0.009 0.000 0.268 201 T C 1.637 176.378 174.700 0.068 0.000 1.057 201 T CA 1.519 63.642 62.100 0.038 0.000 1.136 201 T CB -0.058 68.824 68.868 0.022 0.000 0.874 201 T HN 0.268 nan 8.240 nan 0.000 0.466 202 E N 0.833 121.101 120.200 0.112 0.000 2.072 202 E HA 0.056 4.400 4.350 -0.009 0.000 0.190 202 E C 2.407 179.096 176.600 0.148 0.000 0.982 202 E CA 0.830 57.327 56.400 0.160 0.000 0.803 202 E CB -0.565 29.297 29.700 0.269 0.000 0.755 202 E HN 0.402 nan 8.360 nan 0.000 0.453 203 V N 1.782 121.774 119.914 0.129 0.000 2.332 203 V HA -0.271 3.843 4.120 -0.009 0.000 0.248 203 V C 1.534 177.648 176.094 0.033 0.000 1.055 203 V CA 1.977 64.315 62.300 0.062 0.000 1.038 203 V CB -0.503 31.346 31.823 0.043 0.000 0.651 203 V HN 0.236 nan 8.190 nan 0.000 0.450 204 D N -0.067 120.356 120.400 0.038 0.000 2.097 204 D HA -0.173 4.462 4.640 -0.009 0.000 0.195 204 D C 2.159 178.472 176.300 0.022 0.000 0.989 204 D CA 1.531 55.545 54.000 0.024 0.000 0.827 204 D CB -0.149 40.665 40.800 0.024 0.000 0.966 204 D HN 0.457 nan 8.370 nan 0.000 0.456 205 K N 0.596 121.018 120.400 0.036 0.000 1.985 205 K HA -0.088 4.227 4.320 -0.009 0.000 0.210 205 K C 2.272 178.889 176.600 0.029 0.000 1.047 205 K CA 0.897 57.205 56.287 0.034 0.000 0.932 205 K CB -0.099 32.429 32.500 0.047 0.000 0.716 205 K HN 0.091 nan 8.250 nan 0.000 0.439 206 L N -0.275 120.972 121.223 0.040 0.000 2.209 206 L HA 0.176 4.511 4.340 -0.009 0.000 0.207 206 L C 0.940 177.800 176.870 -0.016 0.000 1.094 206 L CA 0.360 55.213 54.840 0.023 0.000 0.790 206 L CB -0.410 41.678 42.059 0.048 0.000 0.932 206 L HN 0.539 nan 8.230 nan 0.000 0.447 207 G N 0.213 108.996 108.800 -0.029 0.000 2.712 207 G HA2 -0.209 3.745 3.960 -0.009 0.000 0.686 207 G HA3 -0.209 3.745 3.960 -0.009 0.000 0.686 207 G C -0.032 174.805 174.900 -0.105 0.000 1.181 207 G CA -0.309 44.749 45.100 -0.070 0.000 0.762 207 G HN 0.001 nan 8.290 nan 0.000 0.641 208 I N 2.268 122.754 120.570 -0.140 0.000 2.530 208 I HA 0.043 4.208 4.170 -0.009 0.000 0.257 208 I C 2.454 178.489 176.117 -0.137 0.000 1.179 208 I CA 2.937 64.157 61.300 -0.133 0.000 1.440 208 I CB -0.534 37.400 38.000 -0.112 0.000 1.087 208 I HN 0.909 nan 8.210 nan 0.000 0.440 209 G N 0.049 108.702 108.800 -0.245 0.000 2.524 209 G HA2 -0.349 3.606 3.960 -0.009 0.000 0.215 209 G HA3 -0.349 3.606 3.960 -0.009 0.000 0.215 209 G C 1.700 176.598 174.900 -0.004 0.000 1.239 209 G CA 0.986 45.999 45.100 -0.145 0.000 0.798 209 G HN 0.312 nan 8.290 nan 0.000 0.557 210 K N 0.295 120.669 120.400 -0.043 0.000 2.103 210 K HA -0.053 4.262 4.320 -0.009 0.000 0.207 210 K C 2.539 179.072 176.600 -0.111 0.000 1.048 210 K CA 1.357 57.625 56.287 -0.031 0.000 0.930 210 K CB -0.782 31.711 32.500 -0.012 0.000 0.716 210 K HN 0.190 nan 8.250 nan 0.000 0.444 211 V N 0.740 120.524 119.914 -0.217 0.000 2.219 211 V HA -0.346 3.768 4.120 -0.009 0.000 0.248 211 V C 2.412 178.143 176.094 -0.606 0.000 1.053 211 V CA 2.184 64.141 62.300 -0.571 0.000 1.009 211 V CB -0.514 30.991 31.823 -0.529 0.000 0.636 211 V HN 0.349 nan 8.190 nan 0.000 0.445 212 M N -0.619 118.774 119.600 -0.346 0.000 2.149 212 M HA -0.183 4.292 4.480 -0.009 0.000 0.261 212 M C 2.139 178.257 176.300 -0.304 0.000 1.064 212 M CA 1.584 56.634 55.300 -0.417 0.000 1.102 212 M CB -1.380 31.117 32.600 -0.173 0.000 1.369 212 M HN 0.501 nan 8.290 nan 0.000 0.408 213 E N 0.266 120.445 120.200 -0.036 0.000 2.038 213 E HA -0.214 4.131 4.350 -0.009 0.000 0.195 213 E C 1.934 178.580 176.600 0.077 0.000 1.000 213 E CA 1.506 57.968 56.400 0.104 0.000 0.803 213 E CB 0.094 29.846 29.700 0.086 0.000 0.750 213 E HN 0.545 nan 8.360 nan 0.000 0.448 214 E N -0.683 119.514 120.200 -0.004 0.000 2.072 214 E HA -0.166 4.179 4.350 -0.009 0.000 0.191 214 E C 2.265 178.947 176.600 0.137 0.000 0.985 214 E CA 1.584 58.041 56.400 0.095 0.000 0.801 214 E CB -0.123 29.683 29.700 0.177 0.000 0.750 214 E HN 0.384 nan 8.360 nan 0.000 0.452 215 T N -0.697 113.815 114.554 -0.069 0.000 2.833 215 T HA -0.146 4.198 4.350 -0.009 0.000 0.269 215 T C 1.670 176.423 174.700 0.090 0.000 1.054 215 T CA 0.851 62.960 62.100 0.015 0.000 1.135 215 T CB -0.303 68.438 68.868 -0.211 0.000 0.869 215 T HN -0.031 nan 8.240 nan 0.000 0.466 216 F N 2.683 122.685 119.950 0.087 0.000 2.146 216 F HA 0.050 4.571 4.527 -0.009 0.000 0.298 216 F C 3.150 179.003 175.800 0.089 0.000 1.096 216 F CA 0.812 58.854 58.000 0.071 0.000 1.275 216 F CB -1.168 37.847 39.000 0.025 0.000 1.008 216 F HN 0.416 nan 8.300 nan 0.000 0.480 217 S N -0.481 115.391 115.700 0.287 0.000 2.356 217 S HA -0.314 4.151 4.470 -0.009 0.000 0.223 217 S C 2.095 176.805 174.600 0.184 0.000 1.032 217 S CA 1.279 59.594 58.200 0.192 0.000 1.005 217 S CB -1.621 61.673 63.200 0.158 0.000 0.867 217 S HN 0.472 nan 8.310 nan 0.000 0.449 218 Y N 2.152 122.516 120.300 0.107 0.000 2.128 218 Y HA -0.018 4.527 4.550 -0.009 0.000 0.284 218 Y C 2.048 177.994 175.900 0.076 0.000 1.154 218 Y CA 1.890 60.040 58.100 0.083 0.000 1.149 218 Y CB -0.287 38.229 38.460 0.094 0.000 0.976 218 Y HN 0.240 nan 8.280 nan 0.000 0.505 219 L N -0.477 120.913 121.223 0.278 0.000 2.446 219 L HA 0.019 4.354 4.340 -0.009 0.000 0.219 219 L C 1.013 177.938 176.870 0.091 0.000 1.116 219 L CA 0.383 55.322 54.840 0.165 0.000 0.844 219 L CB 0.053 42.279 42.059 0.277 0.000 0.970 219 L HN 0.277 nan 8.230 nan 0.000 0.457 220 L N -1.693 119.601 121.223 0.117 0.000 3.184 220 L HA 0.304 4.639 4.340 -0.009 0.000 0.283 220 L C 1.998 178.889 176.870 0.036 0.000 1.218 220 L CA -0.077 54.804 54.840 0.070 0.000 1.028 220 L CB 0.206 42.315 42.059 0.083 0.000 1.400 220 L HN 0.056 nan 8.230 nan 0.000 0.591 221 G N 0.938 109.754 108.800 0.027 0.000 2.511 221 G HA2 -0.226 3.729 3.960 -0.009 0.000 0.216 221 G HA3 -0.226 3.729 3.960 -0.009 0.000 0.216 221 G C 1.604 176.500 174.900 -0.007 0.000 1.218 221 G CA 0.688 45.796 45.100 0.013 0.000 0.788 221 G HN 0.206 nan 8.290 nan 0.000 0.560 222 R N -0.207 120.278 120.500 -0.026 0.000 2.089 222 R HA 0.091 4.426 4.340 -0.009 0.000 0.222 222 R C 0.476 176.766 176.300 -0.018 0.000 1.151 222 R CA 0.959 57.043 56.100 -0.026 0.000 0.908 222 R CB -0.136 30.140 30.300 -0.040 0.000 0.813 222 R HN 0.128 nan 8.270 nan 0.000 0.440 223 K N 1.381 121.769 120.400 -0.019 0.000 2.156 223 K HA 0.247 4.562 4.320 -0.009 0.000 0.250 223 K C -0.720 175.876 176.600 -0.006 0.000 0.955 223 K CA -0.773 55.508 56.287 -0.011 0.000 0.855 223 K CB 1.593 34.088 32.500 -0.009 0.000 1.101 223 K HN -0.200 nan 8.250 nan 0.000 0.434 224 K N 3.008 123.404 120.400 -0.006 0.000 2.264 224 K HA 0.178 4.493 4.320 -0.009 0.000 0.277 224 K C 0.184 176.784 176.600 0.000 0.000 1.067 224 K CA -0.369 55.913 56.287 -0.009 0.000 0.900 224 K CB 0.642 33.129 32.500 -0.022 0.000 1.124 224 K HN 0.503 nan 8.250 nan 0.000 0.469 225 R N 2.434 122.939 120.500 0.008 0.000 2.875 225 R HA 0.641 4.976 4.340 -0.009 0.000 0.251 225 R C -2.609 173.692 176.300 0.002 0.000 1.123 225 R CA -2.332 53.775 56.100 0.011 0.000 1.064 225 R CB -0.365 29.945 30.300 0.017 0.000 1.205 225 R HN 0.168 nan 8.270 nan 0.000 0.503 226 P HA 0.261 nan 4.420 nan 0.000 0.275 226 P C -0.554 176.754 177.300 0.013 0.000 1.228 226 P CA -0.088 62.983 63.100 -0.047 0.000 0.786 226 P CB 0.508 32.100 31.700 -0.179 0.000 0.927 227 I N 2.355 122.966 120.570 0.067 0.000 2.412 227 I HA 0.289 4.454 4.170 -0.009 0.000 0.296 227 I C 0.203 176.447 176.117 0.210 0.000 0.987 227 I CA -0.591 60.783 61.300 0.123 0.000 1.180 227 I CB 1.095 39.166 38.000 0.119 0.000 1.340 227 I HN 0.407 nan 8.210 nan 0.000 0.455 228 H N 6.402 125.549 119.070 0.130 0.000 2.685 228 H HA 0.431 4.982 4.556 -0.008 0.000 0.307 228 H C -1.338 174.077 175.328 0.145 0.000 1.017 228 H CA -0.709 55.458 56.048 0.199 0.000 1.237 228 H CB 1.166 31.053 29.762 0.209 0.000 1.409 228 H HN 0.399 nan 8.280 nan 0.000 0.488 229 L N 4.647 125.703 121.223 -0.278 0.000 2.261 229 L HA 0.384 4.719 4.340 -0.009 0.000 0.289 229 L C -0.481 176.197 176.870 -0.320 0.000 1.059 229 L CA 0.151 54.873 54.840 -0.196 0.000 0.816 229 L CB 0.908 42.907 42.059 -0.100 0.000 1.191 229 L HN 0.580 nan 8.230 nan 0.000 0.431 230 S N 5.600 121.163 115.700 -0.228 0.000 2.488 230 S HA 0.410 4.875 4.470 -0.009 0.000 0.310 230 S C -0.826 173.568 174.600 -0.343 0.000 1.093 230 S CA -0.442 57.601 58.200 -0.261 0.000 1.129 230 S CB -0.257 62.773 63.200 -0.284 0.000 0.989 230 S HN 0.422 nan 8.310 nan 0.000 0.479 231 F N 4.684 124.426 119.950 -0.348 0.000 2.371 231 F HA 0.356 4.878 4.527 -0.008 0.000 0.363 231 F C 0.229 175.771 175.800 -0.430 0.000 1.122 231 F CA -1.354 56.452 58.000 -0.324 0.000 1.129 231 F CB 0.674 39.542 39.000 -0.220 0.000 1.173 231 F HN 0.421 nan 8.300 nan 0.000 0.489 232 D N 4.870 125.095 120.400 -0.291 0.000 2.295 232 D HA 0.043 4.678 4.640 -0.009 0.000 0.248 232 D C 1.029 177.412 176.300 0.138 0.000 1.154 232 D CA 0.071 53.903 54.000 -0.280 0.000 0.857 232 D CB 1.883 42.552 40.800 -0.218 0.000 1.117 232 D HN 0.456 nan 8.370 nan 0.000 0.468 233 V N 3.735 123.735 119.914 0.144 0.000 2.568 233 V HA -0.268 3.846 4.120 -0.009 0.000 0.253 233 V C 1.407 177.614 176.094 0.188 0.000 1.072 233 V CA 2.358 64.773 62.300 0.193 0.000 1.084 233 V CB -0.450 31.415 31.823 0.069 0.000 0.676 233 V HN 0.680 nan 8.190 nan 0.000 0.469 234 D N -0.591 119.892 120.400 0.137 0.000 2.371 234 D HA 0.022 4.657 4.640 -0.009 0.000 0.234 234 D C 1.836 178.179 176.300 0.072 0.000 1.049 234 D CA 0.904 54.977 54.000 0.121 0.000 0.907 234 D CB -0.487 40.411 40.800 0.163 0.000 0.891 234 D HN 0.374 nan 8.370 nan 0.000 0.531 235 G N 0.009 108.861 108.800 0.087 0.000 2.448 235 G HA2 0.005 3.960 3.960 -0.009 0.000 0.218 235 G HA3 0.005 3.960 3.960 -0.009 0.000 0.218 235 G C 0.715 175.667 174.900 0.085 0.000 1.135 235 G CA 0.026 45.132 45.100 0.009 0.000 0.784 235 G HN 0.285 nan 8.290 nan 0.000 0.543 236 L N 0.614 121.951 121.223 0.190 0.000 2.379 236 L HA 0.262 4.597 4.340 -0.009 0.000 0.269 236 L C 0.200 177.221 176.870 0.251 0.000 1.084 236 L CA -0.956 54.026 54.840 0.236 0.000 0.802 236 L CB 1.016 43.252 42.059 0.294 0.000 1.175 236 L HN 0.061 nan 8.230 nan 0.000 0.448 237 D N 2.254 122.859 120.400 0.341 0.000 2.506 237 D HA -0.022 4.613 4.640 -0.009 0.000 0.234 237 D C -1.710 174.664 176.300 0.123 0.000 1.143 237 D CA -1.027 53.106 54.000 0.222 0.000 0.871 237 D CB 1.733 42.682 40.800 0.248 0.000 1.190 237 D HN 0.244 nan 8.370 nan 0.000 0.459 238 P HA -0.178 nan 4.420 nan 0.000 0.218 238 P C 1.367 178.603 177.300 -0.106 0.000 1.150 238 P CA 0.736 63.830 63.100 -0.010 0.000 0.841 238 P CB 0.212 31.903 31.700 -0.014 0.000 0.784 239 V N -2.531 117.220 119.914 -0.271 0.000 3.140 239 V HA -0.188 3.927 4.120 -0.009 0.000 0.269 239 V C 1.401 177.051 176.094 -0.740 0.000 1.149 239 V CA 1.694 63.676 62.300 -0.530 0.000 1.162 239 V CB -1.281 30.076 31.823 -0.776 0.000 0.756 239 V HN 0.080 nan 8.190 nan 0.000 0.523 240 F N -0.689 119.294 119.950 0.054 0.000 2.699 240 F HA 0.170 4.691 4.527 -0.009 0.000 0.295 240 F C 1.423 177.267 175.800 0.073 0.000 1.052 240 F CA 0.634 58.680 58.000 0.077 0.000 1.239 240 F CB 0.073 39.164 39.000 0.152 0.000 1.018 240 F HN 0.121 nan 8.300 nan 0.000 0.627 241 T N -1.337 113.335 114.554 0.197 0.000 3.585 241 T HA 0.279 4.624 4.350 -0.009 0.000 0.252 241 T C -2.088 172.661 174.700 0.081 0.000 1.382 241 T CA -1.618 60.563 62.100 0.136 0.000 1.584 241 T CB 0.765 69.727 68.868 0.157 0.000 0.892 241 T HN -0.136 nan 8.240 nan 0.000 0.671 242 P HA 0.027 nan 4.420 nan 0.000 0.218 242 P C 0.938 178.259 177.300 0.034 0.000 1.149 242 P CA 0.566 63.679 63.100 0.022 0.000 0.817 242 P CB -0.113 31.583 31.700 -0.006 0.000 0.785 243 A N 0.746 123.588 122.820 0.037 0.000 3.046 243 A HA 0.308 4.623 4.320 -0.009 0.000 0.259 243 A C 0.150 177.763 177.584 0.048 0.000 1.843 243 A CA 0.367 52.425 52.037 0.036 0.000 1.451 243 A CB -1.386 17.632 19.000 0.030 0.000 1.025 243 A HN 0.216 nan 8.150 nan 0.000 0.625 244 T N -1.788 112.801 114.554 0.058 0.000 2.883 244 T HA 0.543 4.888 4.350 -0.009 0.000 0.296 244 T C 1.339 176.086 174.700 0.079 0.000 1.117 244 T CA -0.067 62.078 62.100 0.076 0.000 1.006 244 T CB 1.660 70.588 68.868 0.100 0.000 1.191 244 T HN 0.306 nan 8.240 nan 0.000 0.508 245 G N 0.516 109.373 108.800 0.097 0.000 2.430 245 G HA2 0.046 4.001 3.960 -0.009 0.000 0.216 245 G HA3 0.046 4.001 3.960 -0.009 0.000 0.216 245 G C 0.697 175.663 174.900 0.110 0.000 1.146 245 G CA 0.511 45.667 45.100 0.093 0.000 0.793 245 G HN 0.757 nan 8.290 nan 0.000 0.537 246 T N 1.824 116.468 114.554 0.150 0.000 3.256 246 T HA 0.375 4.720 4.350 -0.009 0.000 0.249 246 T C -2.666 172.152 174.700 0.196 0.000 0.975 246 T CA -1.313 60.891 62.100 0.172 0.000 1.011 246 T CB 1.131 70.105 68.868 0.176 0.000 1.127 246 T HN 0.124 nan 8.240 nan 0.000 0.543 247 P HA 0.157 nan 4.420 nan 0.000 0.262 247 P C -0.638 176.714 177.300 0.086 0.000 1.182 247 P CA 0.047 63.203 63.100 0.095 0.000 0.761 247 P CB 0.899 32.636 31.700 0.061 0.000 0.795 248 V N 4.328 124.278 119.914 0.060 0.000 2.524 248 V HA 0.134 4.249 4.120 -0.009 0.000 0.297 248 V C 0.693 176.796 176.094 0.015 0.000 1.035 248 V CA -1.014 61.306 62.300 0.034 0.000 0.867 248 V CB 1.851 33.675 31.823 0.001 0.000 1.004 248 V HN 0.522 nan 8.190 nan 0.000 0.426 249 V N 1.832 121.753 119.914 0.013 0.000 3.139 249 V HA 0.678 4.793 4.120 -0.009 0.000 0.307 249 V C 1.212 177.312 176.094 0.011 0.000 1.095 249 V CA 0.658 62.963 62.300 0.009 0.000 1.160 249 V CB 0.393 32.217 31.823 0.003 0.000 1.003 249 V HN 1.993 nan 8.190 nan 0.000 0.489 250 G N 1.769 110.582 108.800 0.022 0.000 2.256 250 G HA2 0.035 3.990 3.960 -0.009 0.000 0.272 250 G HA3 0.035 3.990 3.960 -0.009 0.000 0.272 250 G C 0.368 175.291 174.900 0.038 0.000 1.076 250 G CA 0.264 45.383 45.100 0.030 0.000 0.882 250 G HN 1.800 nan 8.290 nan 0.000 0.497 251 G N -1.293 107.546 108.800 0.065 0.000 2.702 251 G HA2 0.694 4.648 3.960 -0.009 0.000 0.254 251 G HA3 0.694 4.648 3.960 -0.009 0.000 0.254 251 G C 0.433 175.397 174.900 0.108 0.000 1.380 251 G CA -1.225 43.917 45.100 0.070 0.000 1.042 251 G HN 0.686 nan 8.290 nan 0.000 0.557 252 L N 1.285 122.564 121.223 0.093 0.000 2.499 252 L HA 0.189 4.524 4.340 -0.009 0.000 0.273 252 L C 1.322 178.252 176.870 0.100 0.000 1.195 252 L CA -0.319 54.566 54.840 0.075 0.000 0.882 252 L CB 0.798 42.883 42.059 0.044 0.000 1.133 252 L HN 0.596 nan 8.230 nan 0.000 0.483 253 S N 2.301 118.014 115.700 0.022 0.000 2.603 253 S HA 0.018 4.483 4.470 -0.009 0.000 0.268 253 S C 0.948 175.283 174.600 -0.441 0.000 1.317 253 S CA -0.452 57.655 58.200 -0.154 0.000 1.012 253 S CB 0.630 63.798 63.200 -0.053 0.000 0.926 253 S HN 0.579 nan 8.310 nan 0.000 0.539 254 Y N 2.796 122.326 120.300 -1.284 0.000 2.102 254 Y HA -0.253 4.291 4.550 -0.010 0.000 0.280 254 Y C 2.487 178.176 175.900 -0.351 0.000 1.178 254 Y CA 2.267 59.874 58.100 -0.822 0.000 1.146 254 Y CB -0.283 37.659 38.460 -0.863 0.000 0.968 254 Y HN 0.763 nan 8.280 nan 0.000 0.504 255 R N 0.208 120.635 120.500 -0.121 0.000 2.082 255 R HA -0.199 4.136 4.340 -0.009 0.000 0.234 255 R C 2.246 178.504 176.300 -0.069 0.000 1.136 255 R CA 2.082 58.147 56.100 -0.057 0.000 0.935 255 R CB -0.471 29.827 30.300 -0.004 0.000 0.842 255 R HN 0.478 nan 8.270 nan 0.000 0.430 256 E N -0.453 119.709 120.200 -0.063 0.000 2.114 256 E HA -0.215 4.130 4.350 -0.009 0.000 0.199 256 E C 2.088 178.694 176.600 0.010 0.000 1.008 256 E CA 1.285 57.679 56.400 -0.011 0.000 0.810 256 E CB -0.308 29.377 29.700 -0.025 0.000 0.739 256 E HN 0.556 nan 8.360 nan 0.000 0.456 257 G N 1.136 109.900 108.800 -0.060 0.000 2.421 257 G HA2 -0.236 3.718 3.960 -0.009 0.000 0.216 257 G HA3 -0.236 3.718 3.960 -0.009 0.000 0.216 257 G C 1.568 176.426 174.900 -0.070 0.000 1.171 257 G CA 0.512 45.606 45.100 -0.009 0.000 0.775 257 G HN 0.094 nan 8.290 nan 0.000 0.543 258 L N -1.126 119.970 121.223 -0.211 0.000 2.109 258 L HA -0.009 4.326 4.340 -0.009 0.000 0.207 258 L C 2.570 179.400 176.870 -0.067 0.000 1.086 258 L CA 0.905 55.624 54.840 -0.202 0.000 0.760 258 L CB -0.439 41.447 42.059 -0.289 0.000 0.910 258 L HN 0.278 nan 8.230 nan 0.000 0.437 259 Y N 1.075 121.315 120.300 -0.101 0.000 2.128 259 Y HA -0.291 4.253 4.550 -0.010 0.000 0.284 259 Y C 2.369 178.252 175.900 -0.029 0.000 1.154 259 Y CA 1.497 59.565 58.100 -0.053 0.000 1.149 259 Y CB -0.193 38.237 38.460 -0.051 0.000 0.976 259 Y HN 0.010 nan 8.280 nan 0.000 0.505 260 I N -0.322 120.239 120.570 -0.015 0.000 2.076 260 I HA -0.415 3.750 4.170 -0.009 0.000 0.237 260 I C 2.509 178.572 176.117 -0.090 0.000 1.059 260 I CA 2.323 63.579 61.300 -0.074 0.000 1.317 260 I CB -1.146 36.850 38.000 -0.007 0.000 1.037 260 I HN 0.345 nan 8.210 nan 0.000 0.398 261 T N -1.232 113.296 114.554 -0.044 0.000 2.760 261 T HA -0.245 4.100 4.350 -0.009 0.000 0.269 261 T C 1.548 176.203 174.700 -0.075 0.000 1.047 261 T CA 1.741 63.803 62.100 -0.063 0.000 1.139 261 T CB -0.615 68.187 68.868 -0.111 0.000 0.855 261 T HN 0.469 nan 8.240 nan 0.000 0.471 262 E N 0.594 120.725 120.200 -0.116 0.000 2.072 262 E HA -0.075 4.270 4.350 -0.009 0.000 0.190 262 E C 2.577 179.153 176.600 -0.041 0.000 0.982 262 E CA 0.800 57.151 56.400 -0.083 0.000 0.803 262 E CB -0.032 29.587 29.700 -0.135 0.000 0.755 262 E HN 0.448 nan 8.360 nan 0.000 0.453 263 E N 0.876 120.973 120.200 -0.171 0.000 2.077 263 E HA -0.134 4.211 4.350 -0.009 0.000 0.193 263 E C 2.117 178.776 176.600 0.098 0.000 0.989 263 E CA 0.721 57.084 56.400 -0.062 0.000 0.800 263 E CB -0.125 29.533 29.700 -0.071 0.000 0.746 263 E HN 0.330 nan 8.360 nan 0.000 0.452 264 I N 0.441 121.114 120.570 0.171 0.000 2.361 264 I HA -0.284 3.881 4.170 -0.009 0.000 0.251 264 I C 2.396 178.519 176.117 0.010 0.000 1.133 264 I CA 0.907 62.313 61.300 0.177 0.000 1.413 264 I CB -0.267 37.812 38.000 0.132 0.000 1.073 264 I HN 0.101 nan 8.210 nan 0.000 0.424 265 Y N 2.140 122.390 120.300 -0.084 0.000 2.145 265 Y HA -0.234 4.312 4.550 -0.006 0.000 0.286 265 Y C 2.301 178.163 175.900 -0.064 0.000 1.145 265 Y CA 1.598 59.648 58.100 -0.084 0.000 1.148 265 Y CB -0.252 38.158 38.460 -0.084 0.000 0.981 265 Y HN -0.058 nan 8.280 nan 0.000 0.507 266 K N -0.343 119.958 120.400 -0.164 0.000 2.442 266 K HA -0.117 4.198 4.320 -0.009 0.000 0.198 266 K C 1.916 178.328 176.600 -0.313 0.000 1.044 266 K CA 1.470 57.614 56.287 -0.239 0.000 0.948 266 K CB -0.242 32.217 32.500 -0.068 0.000 0.762 266 K HN 0.597 nan 8.250 nan 0.000 0.472 267 T N -3.373 110.972 114.554 -0.349 0.000 3.014 267 T HA 0.065 4.410 4.350 -0.009 0.000 0.263 267 T C 1.598 176.132 174.700 -0.277 0.000 1.078 267 T CA 0.682 62.555 62.100 -0.379 0.000 1.135 267 T CB 0.041 68.617 68.868 -0.487 0.000 0.895 267 T HN 0.293 nan 8.240 nan 0.000 0.480 268 G N 1.452 110.075 108.800 -0.296 0.000 2.155 268 G HA2 -0.229 3.726 3.960 -0.009 0.000 0.257 268 G HA3 -0.229 3.726 3.960 -0.009 0.000 0.257 268 G C 0.510 175.340 174.900 -0.117 0.000 0.983 268 G CA 0.514 45.476 45.100 -0.230 0.000 0.676 268 G HN 0.610 nan 8.290 nan 0.000 0.528 269 L N -0.269 120.888 121.223 -0.110 0.000 2.741 269 L HA 0.424 4.759 4.340 -0.009 0.000 0.237 269 L C 0.938 177.808 176.870 -0.001 0.000 1.178 269 L CA -0.609 54.200 54.840 -0.050 0.000 0.973 269 L CB 0.322 42.347 42.059 -0.055 0.000 1.255 269 L HN 0.216 nan 8.230 nan 0.000 0.498 270 L N -0.563 120.663 121.223 0.005 0.000 2.385 270 L HA 0.110 4.445 4.340 -0.009 0.000 0.281 270 L C 1.070 177.996 176.870 0.093 0.000 1.106 270 L CA 0.743 55.605 54.840 0.036 0.000 0.856 270 L CB 1.240 43.281 42.059 -0.031 0.000 1.186 270 L HN -0.031 nan 8.230 nan 0.000 0.453 271 S N 2.654 118.437 115.700 0.138 0.000 2.510 271 S HA 0.445 4.910 4.470 -0.009 0.000 0.230 271 S C 0.610 175.275 174.600 0.108 0.000 1.066 271 S CA 0.391 58.688 58.200 0.161 0.000 0.941 271 S CB 0.035 63.392 63.200 0.261 0.000 0.829 271 S HN 0.773 nan 8.310 nan 0.000 0.530 272 G N 0.919 109.874 108.800 0.259 0.000 2.524 272 G HA2 0.664 4.619 3.960 -0.009 0.000 0.310 272 G HA3 0.664 4.619 3.960 -0.009 0.000 0.310 272 G C -1.909 172.989 174.900 -0.002 0.000 1.279 272 G CA -0.450 44.733 45.100 0.139 0.000 0.974 272 G HN 0.376 nan 8.290 nan 0.000 0.484 273 L N 1.225 122.431 121.223 -0.028 0.000 2.422 273 L HA 0.543 4.878 4.340 -0.009 0.000 0.264 273 L C -1.565 175.276 176.870 -0.050 0.000 0.984 273 L CA -0.910 53.864 54.840 -0.109 0.000 0.819 273 L CB 2.592 44.638 42.059 -0.021 0.000 1.330 273 L HN 0.405 nan 8.230 nan 0.000 0.410 274 D N 5.514 125.860 120.400 -0.090 0.000 2.502 274 D HA 0.420 5.055 4.640 -0.009 0.000 0.249 274 D C -0.482 175.800 176.300 -0.030 0.000 1.092 274 D CA -0.200 53.794 54.000 -0.009 0.000 0.839 274 D CB 2.837 43.654 40.800 0.028 0.000 1.264 274 D HN 0.217 nan 8.370 nan 0.000 0.511 275 I N 3.468 124.025 120.570 -0.022 0.000 2.412 275 I HA 0.234 4.399 4.170 -0.009 0.000 0.279 275 I C -0.075 176.015 176.117 -0.045 0.000 1.063 275 I CA -0.361 60.905 61.300 -0.057 0.000 1.193 275 I CB 0.147 38.107 38.000 -0.066 0.000 1.370 275 I HN 0.162 nan 8.210 nan 0.000 0.479 276 M N 4.082 123.625 119.600 -0.096 0.000 2.762 276 M HA 0.472 4.947 4.480 -0.009 0.000 0.306 276 M C 0.947 177.212 176.300 -0.058 0.000 1.223 276 M CA -0.321 54.925 55.300 -0.090 0.000 0.896 276 M CB 1.097 33.572 32.600 -0.210 0.000 1.684 276 M HN 0.306 nan 8.290 nan 0.000 0.491 277 E N -1.566 118.640 120.200 0.011 0.000 3.916 277 E HA -0.126 4.218 4.350 -0.009 0.000 0.331 277 E C -0.535 176.096 176.600 0.053 0.000 0.729 277 E CA 0.439 56.873 56.400 0.056 0.000 1.222 277 E CB -2.085 27.658 29.700 0.070 0.000 1.633 277 E HN 0.553 nan 8.360 nan 0.000 0.437 278 V N 2.523 122.457 119.914 0.034 0.000 2.458 278 V HA 0.035 4.150 4.120 -0.009 0.000 0.287 278 V C 0.809 176.925 176.094 0.037 0.000 1.009 278 V CA 0.353 62.673 62.300 0.032 0.000 1.091 278 V CB 0.558 32.392 31.823 0.017 0.000 0.960 278 V HN 0.138 nan 8.190 nan 0.000 0.476 279 N N 7.377 126.099 118.700 0.038 0.000 2.564 279 N HA 0.350 5.085 4.740 -0.009 0.000 0.248 279 N C -1.946 173.579 175.510 0.026 0.000 0.986 279 N CA -2.022 51.047 53.050 0.032 0.000 0.921 279 N CB 2.438 40.944 38.487 0.032 0.000 1.136 279 N HN 0.193 nan 8.380 nan 0.000 0.509 280 P HA -0.107 nan 4.420 nan 0.000 0.218 280 P C 1.245 178.554 177.300 0.015 0.000 1.148 280 P CA 1.442 64.553 63.100 0.019 0.000 0.822 280 P CB 0.198 31.909 31.700 0.018 0.000 0.784 281 T N -3.313 111.249 114.554 0.014 0.000 3.072 281 T HA -0.008 4.337 4.350 -0.009 0.000 0.266 281 T C 1.293 175.999 174.700 0.010 0.000 1.127 281 T CA 0.635 62.741 62.100 0.010 0.000 1.107 281 T CB -1.040 67.832 68.868 0.007 0.000 0.910 281 T HN 0.044 nan 8.240 nan 0.000 0.513 282 L N 1.283 122.515 121.223 0.014 0.000 2.653 282 L HA 0.408 4.743 4.340 -0.009 0.000 0.232 282 L C 1.258 178.136 176.870 0.014 0.000 1.169 282 L CA -0.584 54.265 54.840 0.015 0.000 0.951 282 L CB -0.216 41.856 42.059 0.022 0.000 1.181 282 L HN 0.340 nan 8.230 nan 0.000 0.460 283 G N -0.311 108.496 108.800 0.012 0.000 2.320 283 G HA2 0.197 4.152 3.960 -0.009 0.000 0.300 283 G HA3 0.197 4.152 3.960 -0.009 0.000 0.300 283 G C 0.581 175.484 174.900 0.004 0.000 1.126 283 G CA -0.423 44.682 45.100 0.009 0.000 0.896 283 G HN 0.140 nan 8.290 nan 0.000 0.436 284 K N 0.305 120.706 120.400 0.001 0.000 2.209 284 K HA -0.045 4.270 4.320 -0.009 0.000 0.204 284 K C 1.256 177.854 176.600 -0.003 0.000 1.048 284 K CA 1.444 57.730 56.287 -0.002 0.000 0.940 284 K CB 0.061 32.558 32.500 -0.005 0.000 0.729 284 K HN 0.645 nan 8.250 nan 0.000 0.451 285 T N -3.579 110.973 114.554 -0.004 0.000 2.952 285 T HA 0.249 4.593 4.350 -0.009 0.000 0.305 285 T C -2.643 172.056 174.700 -0.002 0.000 1.064 285 T CA -2.121 59.977 62.100 -0.004 0.000 1.008 285 T CB 2.026 70.889 68.868 -0.008 0.000 1.078 285 T HN -0.300 nan 8.240 nan 0.000 0.459 286 P HA -0.261 nan 4.420 nan 0.000 0.219 286 P C 1.387 178.687 177.300 0.001 0.000 1.153 286 P CA 1.867 64.968 63.100 0.001 0.000 0.865 286 P CB 0.178 31.878 31.700 0.000 0.000 0.788 287 E N 0.753 120.951 120.200 -0.003 0.000 2.038 287 E HA -0.249 4.096 4.350 -0.009 0.000 0.195 287 E C 1.776 178.374 176.600 -0.002 0.000 1.000 287 E CA 1.792 58.189 56.400 -0.005 0.000 0.803 287 E CB -1.219 28.475 29.700 -0.011 0.000 0.750 287 E HN 0.286 nan 8.360 nan 0.000 0.448 288 E N -0.015 120.183 120.200 -0.004 0.000 2.171 288 E HA -0.165 4.180 4.350 -0.009 0.000 0.197 288 E C 2.207 178.813 176.600 0.011 0.000 0.997 288 E CA 1.518 57.918 56.400 -0.001 0.000 0.810 288 E CB -0.036 29.662 29.700 -0.004 0.000 0.738 288 E HN 0.262 nan 8.360 nan 0.000 0.467 289 V N 0.930 120.850 119.914 0.011 0.000 2.446 289 V HA -0.151 3.964 4.120 -0.009 0.000 0.244 289 V C 2.299 178.403 176.094 0.017 0.000 1.039 289 V CA 1.777 64.087 62.300 0.016 0.000 1.045 289 V CB -0.445 31.385 31.823 0.013 0.000 0.681 289 V HN 0.263 nan 8.190 nan 0.000 0.459 290 T N -0.158 114.404 114.554 0.013 0.000 2.684 290 T HA -0.243 4.102 4.350 -0.009 0.000 0.267 290 T C 2.038 176.750 174.700 0.021 0.000 1.036 290 T CA 1.770 63.879 62.100 0.013 0.000 1.148 290 T CB -0.237 68.635 68.868 0.007 0.000 0.863 290 T HN 0.316 nan 8.240 nan 0.000 0.436 291 R N 0.437 120.950 120.500 0.022 0.000 2.082 291 R HA -0.139 4.196 4.340 -0.009 0.000 0.234 291 R C 2.605 178.944 176.300 0.065 0.000 1.136 291 R CA 1.989 58.112 56.100 0.037 0.000 0.935 291 R CB -0.766 29.550 30.300 0.026 0.000 0.842 291 R HN 0.338 nan 8.270 nan 0.000 0.430 292 T N 0.820 115.408 114.554 0.057 0.000 2.544 292 T HA -0.184 4.161 4.350 -0.009 0.000 0.264 292 T C 1.934 176.663 174.700 0.048 0.000 1.096 292 T CA 1.953 64.092 62.100 0.064 0.000 1.181 292 T CB -0.505 68.392 68.868 0.048 0.000 0.864 292 T HN 0.056 nan 8.240 nan 0.000 0.415 293 V N 2.720 122.652 119.914 0.031 0.000 2.250 293 V HA -0.283 3.832 4.120 -0.009 0.000 0.250 293 V C 2.512 178.618 176.094 0.019 0.000 1.060 293 V CA 1.993 64.303 62.300 0.018 0.000 1.030 293 V CB -0.823 31.010 31.823 0.016 0.000 0.643 293 V HN 0.457 nan 8.190 nan 0.000 0.445 294 N N 0.406 119.127 118.700 0.035 0.000 2.061 294 N HA -0.189 4.546 4.740 -0.009 0.000 0.193 294 N C 2.086 177.640 175.510 0.072 0.000 1.030 294 N CA 2.369 55.446 53.050 0.045 0.000 0.856 294 N CB -0.792 37.723 38.487 0.047 0.000 1.023 294 N HN 0.748 nan 8.380 nan 0.000 0.424 295 T N -1.424 113.201 114.554 0.117 0.000 2.951 295 T HA 0.142 4.486 4.350 -0.009 0.000 0.268 295 T C 1.954 176.633 174.700 -0.037 0.000 1.073 295 T CA 1.115 63.313 62.100 0.163 0.000 1.134 295 T CB -0.195 68.864 68.868 0.320 0.000 0.884 295 T HN 0.176 nan 8.240 nan 0.000 0.479 296 A N 1.392 124.179 122.820 -0.056 0.000 1.865 296 A HA 0.025 4.340 4.320 -0.009 0.000 0.217 296 A C 2.651 180.153 177.584 -0.137 0.000 1.191 296 A CA 1.934 53.883 52.037 -0.148 0.000 0.623 296 A CB -1.290 17.653 19.000 -0.095 0.000 0.826 296 A HN 0.428 nan 8.150 nan 0.000 0.444 297 V N -0.002 119.873 119.914 -0.064 0.000 2.324 297 V HA -0.320 3.795 4.120 -0.009 0.000 0.250 297 V C 3.067 179.125 176.094 -0.061 0.000 1.060 297 V CA 2.164 64.437 62.300 -0.045 0.000 1.042 297 V CB -1.361 30.455 31.823 -0.012 0.000 0.650 297 V HN 0.656 nan 8.190 nan 0.000 0.450 298 A N -0.372 122.415 122.820 -0.055 0.000 1.908 298 A HA -0.201 4.114 4.320 -0.009 0.000 0.218 298 A C 2.217 179.702 177.584 -0.166 0.000 1.181 298 A CA 2.009 54.003 52.037 -0.071 0.000 0.627 298 A CB -0.588 18.408 19.000 -0.006 0.000 0.818 298 A HN 0.519 nan 8.150 nan 0.000 0.445 299 L N -0.803 120.267 121.223 -0.255 0.000 2.131 299 L HA -0.169 4.166 4.340 -0.009 0.000 0.210 299 L C 2.783 179.491 176.870 -0.269 0.000 1.092 299 L CA 1.690 56.325 54.840 -0.342 0.000 0.759 299 L CB -0.809 40.895 42.059 -0.592 0.000 0.903 299 L HN 0.382 nan 8.230 nan 0.000 0.435 300 T N 0.182 114.618 114.554 -0.198 0.000 2.668 300 T HA -0.130 4.215 4.350 -0.009 0.000 0.262 300 T C 1.949 176.634 174.700 -0.025 0.000 1.045 300 T CA 1.122 63.163 62.100 -0.099 0.000 1.152 300 T CB -0.244 68.623 68.868 -0.003 0.000 0.864 300 T HN 0.191 nan 8.240 nan 0.000 0.419 301 L N 1.040 122.260 121.223 -0.005 0.000 2.127 301 L HA -0.115 4.220 4.340 -0.009 0.000 0.211 301 L C 2.864 179.692 176.870 -0.070 0.000 1.089 301 L CA 0.986 55.840 54.840 0.024 0.000 0.757 301 L CB -0.710 41.346 42.059 -0.005 0.000 0.899 301 L HN 0.304 nan 8.230 nan 0.000 0.434 302 S N -0.409 115.204 115.700 -0.144 0.000 2.348 302 S HA -0.220 4.245 4.470 -0.009 0.000 0.221 302 S C 2.247 176.698 174.600 -0.248 0.000 1.033 302 S CA 1.631 59.714 58.200 -0.194 0.000 1.010 302 S CB -0.338 62.748 63.200 -0.190 0.000 0.891 302 S HN 0.530 nan 8.310 nan 0.000 0.442 303 C N 0.789 119.897 119.300 -0.319 0.000 2.391 303 C HA -0.107 4.348 4.460 -0.009 0.000 0.276 303 C C 1.791 176.484 174.990 -0.496 0.000 1.217 303 C CA 0.646 59.377 59.018 -0.478 0.000 1.766 303 C CB -1.894 25.335 27.740 -0.851 0.000 2.046 303 C HN 0.650 nan 8.230 nan 0.000 0.475 304 F N 0.659 120.539 119.950 -0.116 0.000 2.713 304 F HA 0.424 4.945 4.527 -0.010 0.000 0.294 304 F C 1.560 177.289 175.800 -0.119 0.000 1.152 304 F CA 0.623 58.520 58.000 -0.171 0.000 1.385 304 F CB -0.613 38.104 39.000 -0.472 0.000 0.981 304 F HN 0.400 nan 8.300 nan 0.000 0.514 305 G N -0.785 107.657 108.800 -0.597 0.000 3.151 305 G HA2 -0.241 3.714 3.960 -0.009 0.000 0.197 305 G HA3 -0.241 3.714 3.960 -0.009 0.000 0.197 305 G C 0.378 174.921 174.900 -0.596 0.000 1.682 305 G CA -0.394 44.109 45.100 -0.995 0.000 1.205 305 G HN 0.094 nan 8.290 nan 0.000 0.510 306 T N 3.482 117.876 114.554 -0.268 0.000 2.466 306 T HA 0.282 4.627 4.350 -0.009 0.000 0.234 306 T C 0.364 174.956 174.700 -0.180 0.000 1.069 306 T CA 1.217 63.217 62.100 -0.166 0.000 1.271 306 T CB 0.168 68.980 68.868 -0.093 0.000 1.048 306 T HN 0.538 nan 8.240 nan 0.000 0.487 307 K N 2.429 122.747 120.400 -0.137 0.000 2.098 307 K HA 0.350 4.665 4.320 -0.009 0.000 0.258 307 K C 1.295 177.871 176.600 -0.040 0.000 0.973 307 K CA -0.959 55.274 56.287 -0.090 0.000 0.898 307 K CB 1.201 33.665 32.500 -0.059 0.000 1.057 307 K HN 0.375 nan 8.250 nan 0.000 0.447 308 R N 1.113 121.604 120.500 -0.015 0.000 2.276 308 R HA -0.095 4.240 4.340 -0.009 0.000 0.203 308 R C 1.262 177.571 176.300 0.015 0.000 1.017 308 R CA 0.980 57.085 56.100 0.009 0.000 1.010 308 R CB 0.172 30.489 30.300 0.029 0.000 0.900 308 R HN 0.695 nan 8.270 nan 0.000 0.469 309 E N -0.239 119.970 120.200 0.015 0.000 2.478 309 E HA 0.130 4.475 4.350 -0.009 0.000 0.194 309 E C 0.467 177.076 176.600 0.015 0.000 1.045 309 E CA 0.355 56.767 56.400 0.020 0.000 0.868 309 E CB 0.459 30.177 29.700 0.030 0.000 0.885 309 E HN 0.143 nan 8.360 nan 0.000 0.505 310 G N 0.006 108.809 108.800 0.005 0.000 2.570 310 G HA2 -0.099 3.856 3.960 -0.009 0.000 0.686 310 G HA3 -0.099 3.856 3.960 -0.009 0.000 0.686 310 G C -1.486 173.421 174.900 0.011 0.000 1.257 310 G CA -0.535 44.568 45.100 0.004 0.000 0.846 310 G HN 0.253 nan 8.290 nan 0.000 0.627 311 N N 0.283 118.989 118.700 0.010 0.000 2.264 311 N HA 0.679 5.414 4.740 -0.009 0.000 0.288 311 N C -0.692 174.846 175.510 0.046 0.000 1.094 311 N CA -0.973 52.079 53.050 0.003 0.000 0.817 311 N CB 1.785 40.254 38.487 -0.031 0.000 1.604 311 N HN 0.876 nan 8.380 nan 0.000 0.473 312 H N -0.675 118.401 119.070 0.009 0.000 2.717 312 H HA 0.440 4.993 4.556 -0.007 0.000 0.366 312 H C -1.160 174.261 175.328 0.155 0.000 1.132 312 H CA -0.848 55.230 56.048 0.050 0.000 1.180 312 H CB 1.424 31.188 29.762 0.003 0.000 1.678 312 H HN 0.329 nan 8.280 nan 0.000 0.537 313 K N 3.594 124.182 120.400 0.314 0.000 2.416 313 K HA 0.167 4.482 4.320 -0.009 0.000 0.283 313 K C -2.299 174.414 176.600 0.189 0.000 1.037 313 K CA -1.297 55.096 56.287 0.177 0.000 0.995 313 K CB 0.339 32.942 32.500 0.173 0.000 0.938 313 K HN 0.411 nan 8.250 nan 0.000 0.475 314 P HA -0.068 nan 4.420 nan 0.000 0.268 314 P C -0.840 176.495 177.300 0.058 0.000 1.208 314 P CA 0.484 63.624 63.100 0.066 0.000 0.777 314 P CB 0.420 32.124 31.700 0.005 0.000 0.875 315 E N -2.029 118.208 120.200 0.060 0.000 2.791 315 E HA -0.178 4.167 4.350 -0.009 0.000 0.271 315 E C -0.602 175.981 176.600 -0.028 0.000 1.044 315 E CA 0.748 57.158 56.400 0.015 0.000 0.814 315 E CB -2.130 27.570 29.700 -0.000 0.000 1.400 315 E HN 0.398 nan 8.360 nan 0.000 0.423 316 T N 0.749 115.278 114.554 -0.041 0.000 2.840 316 T HA 0.269 4.614 4.350 -0.009 0.000 0.287 316 T C -0.848 173.714 174.700 -0.230 0.000 0.991 316 T CA -0.726 61.247 62.100 -0.211 0.000 0.964 316 T CB 1.436 70.054 68.868 -0.416 0.000 0.954 316 T HN 0.116 nan 8.240 nan 0.000 0.438 317 D N 1.856 122.144 120.400 -0.187 0.000 2.441 317 D HA 0.214 4.849 4.640 -0.009 0.000 0.221 317 D C 0.338 176.562 176.300 -0.126 0.000 1.156 317 D CA -0.409 53.536 54.000 -0.091 0.000 0.896 317 D CB 0.276 41.050 40.800 -0.043 0.000 1.028 317 D HN 0.488 nan 8.370 nan 0.000 0.509 318 Y N 2.199 122.492 120.300 -0.012 0.000 2.574 318 Y HA 0.032 4.583 4.550 0.001 0.000 0.294 318 Y C 0.879 176.771 175.900 -0.014 0.000 1.142 318 Y CA 0.389 58.483 58.100 -0.011 0.000 1.314 318 Y CB -0.064 38.384 38.460 -0.019 0.000 0.991 318 Y HN 0.336 nan 8.280 nan 0.000 0.555 319 L N 0.000 121.282 121.223 0.099 0.000 2.949 319 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 319 L CA 0.000 54.873 54.840 0.055 0.000 0.813 319 L CB 0.000 42.083 42.059 0.039 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502