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 1p8m_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTEINTPLTT 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 0.000 176.598 176.600 -0.003 0.000 0.988 6 K CA 0.000 56.204 56.287 -0.139 0.000 0.838 6 K CB 0.000 32.428 32.500 -0.121 0.000 1.064 7 P HA 0.266 nan 4.420 nan 0.000 0.271 7 P C -0.705 176.632 177.300 0.063 0.000 1.220 7 P CA -0.232 62.898 63.100 0.050 0.000 0.768 7 P CB 0.386 32.108 31.700 0.035 0.000 0.848 8 I N 2.841 123.410 120.570 -0.002 0.000 2.465 8 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 8 I C 0.215 176.292 176.117 -0.068 0.000 1.014 8 I CA -0.731 60.509 61.300 -0.100 0.000 1.093 8 I CB 1.694 39.498 38.000 -0.326 0.000 1.267 8 I HN 0.346 nan 8.210 nan 0.000 0.431 9 E N 5.668 125.841 120.200 -0.044 0.000 2.220 9 E HA 0.491 4.841 4.350 -0.000 0.000 0.256 9 E C -1.303 175.290 176.600 -0.012 0.000 0.881 9 E CA -0.607 55.787 56.400 -0.010 0.000 0.766 9 E CB 1.314 31.026 29.700 0.020 0.000 1.187 9 E HN 0.348 nan 8.360 nan 0.000 0.419 10 I N 5.354 125.921 120.570 -0.005 0.000 2.441 10 I HA 0.227 4.396 4.170 -0.000 0.000 0.287 10 I C -0.282 175.850 176.117 0.024 0.000 1.049 10 I CA 0.175 61.477 61.300 0.003 0.000 1.381 10 I CB 0.831 38.831 38.000 -0.001 0.000 1.409 10 I HN 0.543 nan 8.210 nan 0.000 0.523 11 I N 5.813 126.386 120.570 0.004 0.000 2.439 11 I HA 0.416 4.586 4.170 -0.000 0.000 0.285 11 I C 0.458 176.590 176.117 0.024 0.000 1.021 11 I CA -0.526 60.759 61.300 -0.025 0.000 1.091 11 I CB 1.703 39.643 38.000 -0.101 0.000 1.242 11 I HN 0.642 nan 8.210 nan 0.000 0.439 12 G N 4.369 113.194 108.800 0.042 0.000 2.353 12 G HA2 0.573 4.533 3.960 -0.000 0.000 0.284 12 G HA3 0.573 4.533 3.960 -0.000 0.000 0.284 12 G C -0.216 174.756 174.900 0.119 0.000 1.172 12 G CA -0.348 44.795 45.100 0.071 0.000 0.854 12 G HN 0.740 nan 8.290 nan 0.000 0.485 13 A N 4.652 127.591 122.820 0.198 0.000 2.938 13 A HA 0.638 4.958 4.320 -0.000 0.000 0.344 13 A C -2.255 175.598 177.584 0.448 0.000 1.142 13 A CA -1.345 50.928 52.037 0.394 0.000 0.841 13 A CB 1.093 20.287 19.000 0.323 0.000 1.083 13 A HN 0.377 nan 8.150 nan 0.000 0.479 14 P HA 0.019 nan 4.420 nan 0.000 0.229 14 P C -0.812 176.766 177.300 0.464 0.000 1.597 14 P CA 0.949 64.275 63.100 0.375 0.000 1.030 14 P CB -0.848 31.010 31.700 0.263 0.000 1.897 15 F N 0.986 121.026 119.950 0.150 0.000 2.522 15 F HA 0.458 4.985 4.527 -0.000 0.000 0.324 15 F C 1.036 176.839 175.800 0.006 0.000 1.077 15 F CA -0.397 57.597 58.000 -0.010 0.000 0.944 15 F CB 1.864 40.704 39.000 -0.267 0.000 1.175 15 F HN -0.044 nan 8.300 nan 0.000 0.468 16 S N 1.620 116.742 115.700 -0.964 0.000 2.661 16 S HA 0.145 4.615 4.470 -0.000 0.000 0.275 16 S C 0.884 175.031 174.600 -0.754 0.000 1.075 16 S CA -0.350 57.490 58.200 -0.599 0.000 1.251 16 S CB -0.047 62.977 63.200 -0.293 0.000 1.167 16 S HN 0.569 nan 8.310 nan 0.000 0.648 17 K N 2.203 121.776 120.400 -1.379 0.000 2.519 17 K HA 0.239 4.559 4.320 -0.000 0.000 0.196 17 K C 1.767 178.296 176.600 -0.117 0.000 1.041 17 K CA 0.908 56.849 56.287 -0.577 0.000 0.954 17 K CB -0.784 31.554 32.500 -0.270 0.000 0.774 17 K HN 0.558 nan 8.250 nan 0.000 0.480 18 G N 0.305 109.113 108.800 0.014 0.000 2.598 18 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.215 18 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.215 18 G C 0.148 175.079 174.900 0.051 0.000 1.131 18 G CA 0.451 45.706 45.100 0.258 0.000 0.785 18 G HN 0.429 nan 8.290 nan 0.000 0.539 19 Q N -1.932 117.773 119.800 -0.158 0.000 2.590 19 Q HA 0.455 4.795 4.340 -0.000 0.000 0.295 19 Q C -2.473 173.409 176.000 -0.197 0.000 0.973 19 Q CA -1.552 54.060 55.803 -0.319 0.000 0.768 19 Q CB 1.379 29.602 28.738 -0.859 0.000 1.479 19 Q HN -0.091 nan 8.270 nan 0.000 0.419 20 P HA -0.091 nan 4.420 nan 0.000 0.221 20 P C -0.489 176.759 177.300 -0.086 0.000 1.150 20 P CA 0.792 63.837 63.100 -0.090 0.000 0.800 20 P CB 0.356 32.025 31.700 -0.052 0.000 0.787 21 R N 1.031 121.470 120.500 -0.102 0.000 2.242 21 R HA 0.415 4.755 4.340 -0.000 0.000 0.334 21 R C 0.904 177.159 176.300 -0.076 0.000 1.071 21 R CA -0.329 55.727 56.100 -0.072 0.000 0.922 21 R CB 0.475 30.742 30.300 -0.055 0.000 1.023 21 R HN 0.062 nan 8.270 nan 0.000 0.458 22 G N 0.539 109.302 108.800 -0.062 0.000 2.491 22 G HA2 0.375 4.335 3.960 -0.000 0.000 0.242 22 G HA3 0.375 4.335 3.960 -0.000 0.000 0.242 22 G C 0.804 175.679 174.900 -0.040 0.000 1.266 22 G CA 0.443 45.507 45.100 -0.061 0.000 0.844 22 G HN 0.708 nan 8.290 nan 0.000 0.571 23 G N -0.642 108.136 108.800 -0.036 0.000 2.905 23 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.196 23 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.196 23 G C 1.368 176.265 174.900 -0.004 0.000 1.044 23 G CA 0.756 45.847 45.100 -0.015 0.000 0.778 23 G HN 1.581 nan 8.290 nan 0.000 0.474 24 V N 1.510 121.417 119.914 -0.012 0.000 2.867 24 V HA -0.026 4.094 4.120 -0.000 0.000 0.260 24 V C 2.573 178.686 176.094 0.031 0.000 1.099 24 V CA 2.447 64.755 62.300 0.012 0.000 1.122 24 V CB -0.558 31.273 31.823 0.014 0.000 0.708 24 V HN 0.680 nan 8.190 nan 0.000 0.490 25 E N 2.105 122.315 120.200 0.017 0.000 2.204 25 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 25 E C 1.774 178.410 176.600 0.060 0.000 0.989 25 E CA 1.382 57.815 56.400 0.055 0.000 0.824 25 E CB -0.418 29.307 29.700 0.041 0.000 0.756 25 E HN 0.665 nan 8.360 nan 0.000 0.477 26 K N 0.726 121.148 120.400 0.037 0.000 2.486 26 K HA 0.067 4.387 4.320 -0.000 0.000 0.194 26 K C 2.001 178.623 176.600 0.037 0.000 1.033 26 K CA 0.464 56.771 56.287 0.034 0.000 1.004 26 K CB -0.073 32.440 32.500 0.022 0.000 0.798 26 K HN 0.273 nan 8.250 nan 0.000 0.495 27 G N 2.920 111.747 108.800 0.044 0.000 2.514 27 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 27 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 27 G C -1.009 173.916 174.900 0.042 0.000 1.198 27 G CA 0.690 45.816 45.100 0.043 0.000 0.780 27 G HN 0.228 nan 8.290 nan 0.000 0.565 28 P HA -0.022 nan 4.420 nan 0.000 0.216 28 P C 2.156 179.476 177.300 0.034 0.000 1.150 28 P CA 1.910 65.037 63.100 0.047 0.000 0.837 28 P CB -0.121 31.617 31.700 0.063 0.000 0.786 29 A N 0.133 122.972 122.820 0.033 0.000 1.873 29 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 29 A C 2.341 179.936 177.584 0.019 0.000 1.186 29 A CA 2.084 54.135 52.037 0.024 0.000 0.616 29 A CB -1.647 17.366 19.000 0.023 0.000 0.823 29 A HN 0.180 nan 8.150 nan 0.000 0.442 30 A N -0.312 122.520 122.820 0.021 0.000 1.940 30 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 30 A C 2.174 179.767 177.584 0.015 0.000 1.176 30 A CA 1.595 53.642 52.037 0.017 0.000 0.631 30 A CB -0.604 18.408 19.000 0.020 0.000 0.814 30 A HN 0.484 nan 8.150 nan 0.000 0.446 31 L N -1.426 119.807 121.223 0.016 0.000 2.109 31 L HA -0.131 4.208 4.340 -0.000 0.000 0.207 31 L C 2.899 179.774 176.870 0.008 0.000 1.086 31 L CA 1.116 55.962 54.840 0.011 0.000 0.760 31 L CB -0.443 41.623 42.059 0.011 0.000 0.910 31 L HN 0.355 nan 8.230 nan 0.000 0.437 32 R N 0.035 120.541 120.500 0.010 0.000 2.073 32 R HA -0.149 4.191 4.340 -0.000 0.000 0.229 32 R C 2.275 178.578 176.300 0.005 0.000 1.120 32 R CA 0.887 56.991 56.100 0.006 0.000 0.967 32 R CB -0.217 30.088 30.300 0.008 0.000 0.862 32 R HN 0.041 nan 8.270 nan 0.000 0.436 33 K N 1.286 121.690 120.400 0.007 0.000 2.127 33 K HA -0.140 4.179 4.320 -0.000 0.000 0.208 33 K C 1.608 178.211 176.600 0.005 0.000 1.047 33 K CA 1.814 58.105 56.287 0.006 0.000 0.927 33 K CB -0.333 32.172 32.500 0.008 0.000 0.716 33 K HN 0.190 nan 8.250 nan 0.000 0.450 34 A N -0.921 121.903 122.820 0.006 0.000 2.235 34 A HA 0.260 4.580 4.320 -0.000 0.000 0.208 34 A C 1.220 178.806 177.584 0.003 0.000 1.172 34 A CA 0.872 52.912 52.037 0.006 0.000 0.786 34 A CB -0.646 18.358 19.000 0.008 0.000 0.804 34 A HN 0.537 nan 8.150 nan 0.000 0.479 35 G N -1.476 107.325 108.800 0.001 0.000 2.132 35 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.228 35 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.228 35 G C 0.656 175.553 174.900 -0.005 0.000 1.000 35 G CA 0.476 45.575 45.100 -0.002 0.000 0.693 35 G HN 0.769 nan 8.290 nan 0.000 0.515 36 L N 0.636 121.855 121.223 -0.005 0.000 1.971 36 L HA -0.051 4.289 4.340 -0.000 0.000 0.215 36 L C 2.862 179.721 176.870 -0.019 0.000 1.072 36 L CA 3.014 57.848 54.840 -0.009 0.000 0.758 36 L CB -0.833 41.223 42.059 -0.006 0.000 0.889 36 L HN 0.377 nan 8.230 nan 0.000 0.433 37 V N -0.599 119.303 119.914 -0.019 0.000 2.490 37 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 37 V C 2.527 178.604 176.094 -0.029 0.000 1.061 37 V CA 1.769 64.052 62.300 -0.029 0.000 1.064 37 V CB -0.709 31.102 31.823 -0.021 0.000 0.670 37 V HN 0.445 nan 8.190 nan 0.000 0.461 38 E N 0.258 120.447 120.200 -0.019 0.000 2.033 38 E HA -0.108 4.242 4.350 -0.000 0.000 0.189 38 E C 2.271 178.861 176.600 -0.016 0.000 0.979 38 E CA 0.979 57.370 56.400 -0.015 0.000 0.802 38 E CB -0.241 29.454 29.700 -0.009 0.000 0.763 38 E HN 0.506 nan 8.360 nan 0.000 0.449 39 K N 0.263 120.655 120.400 -0.014 0.000 2.044 39 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 39 K C 1.966 178.553 176.600 -0.022 0.000 1.049 39 K CA 1.149 57.428 56.287 -0.013 0.000 0.927 39 K CB -0.291 32.203 32.500 -0.010 0.000 0.713 39 K HN 0.113 nan 8.250 nan 0.000 0.443 40 L N 0.828 122.028 121.223 -0.038 0.000 2.549 40 L HA -0.146 4.194 4.340 -0.000 0.000 0.230 40 L C 2.184 179.016 176.870 -0.064 0.000 1.162 40 L CA 0.775 55.574 54.840 -0.070 0.000 0.834 40 L CB -0.155 41.824 42.059 -0.132 0.000 0.947 40 L HN 0.154 nan 8.230 nan 0.000 0.452 41 K N 0.245 120.623 120.400 -0.036 0.000 2.186 41 K HA -0.090 4.230 4.320 -0.000 0.000 0.202 41 K C 1.626 178.225 176.600 -0.002 0.000 1.052 41 K CA 0.723 56.997 56.287 -0.022 0.000 0.965 41 K CB 0.222 32.712 32.500 -0.017 0.000 0.746 41 K HN 0.306 nan 8.250 nan 0.000 0.457 42 E N 0.562 120.762 120.200 0.001 0.000 2.516 42 E HA -0.073 4.277 4.350 -0.000 0.000 0.199 42 E C 0.482 177.097 176.600 0.025 0.000 1.069 42 E CA 0.600 57.008 56.400 0.013 0.000 0.876 42 E CB 0.035 29.742 29.700 0.011 0.000 0.843 42 E HN 0.358 nan 8.360 nan 0.000 0.530 43 T N -1.168 113.404 114.554 0.030 0.000 2.810 43 T HA 0.059 4.409 4.350 -0.000 0.000 0.277 43 T C 1.083 175.850 174.700 0.111 0.000 0.973 43 T CA -0.681 61.460 62.100 0.068 0.000 0.949 43 T CB 1.244 70.157 68.868 0.075 0.000 1.075 43 T HN 0.164 nan 8.240 nan 0.000 0.537 44 E N -0.826 119.477 120.200 0.171 0.000 2.516 44 E HA -0.012 4.337 4.350 -0.000 0.000 0.199 44 E C -0.683 175.955 176.600 0.063 0.000 1.069 44 E CA 0.101 56.566 56.400 0.108 0.000 0.876 44 E CB -0.346 29.399 29.700 0.076 0.000 0.843 44 E HN 0.627 nan 8.360 nan 0.000 0.530 45 Y N 1.020 121.307 120.300 -0.022 0.000 2.453 45 Y HA 0.295 4.845 4.550 -0.000 0.000 0.326 45 Y C 0.582 176.437 175.900 -0.074 0.000 1.186 45 Y CA -1.422 56.645 58.100 -0.055 0.000 1.200 45 Y CB 0.928 39.310 38.460 -0.130 0.000 1.247 45 Y HN -0.097 nan 8.280 nan 0.000 0.482 46 N N 0.963 119.699 118.700 0.061 0.000 2.434 46 N HA 0.363 5.102 4.740 -0.000 0.000 0.272 46 N C -1.531 173.977 175.510 -0.003 0.000 1.040 46 N CA -0.101 52.957 53.050 0.013 0.000 0.956 46 N CB 1.422 39.906 38.487 -0.005 0.000 1.108 46 N HN 0.249 nan 8.380 nan 0.000 0.481 47 V N 3.312 123.210 119.914 -0.026 0.000 2.459 47 V HA 0.457 4.577 4.120 -0.000 0.000 0.295 47 V C 0.269 176.342 176.094 -0.035 0.000 1.029 47 V CA -0.729 61.538 62.300 -0.055 0.000 0.874 47 V CB 1.894 33.668 31.823 -0.081 0.000 0.985 47 V HN 0.536 nan 8.190 nan 0.000 0.438 48 R N 2.502 122.984 120.500 -0.030 0.000 2.476 48 R HA 0.347 4.687 4.340 -0.000 0.000 0.305 48 R C -1.521 174.781 176.300 0.004 0.000 0.965 48 R CA -0.585 55.509 56.100 -0.010 0.000 0.867 48 R CB 1.569 31.871 30.300 0.002 0.000 1.176 48 R HN 0.774 nan 8.270 nan 0.000 0.447 49 D N 2.599 123.002 120.400 0.004 0.000 2.411 49 D HA 0.016 4.656 4.640 -0.000 0.000 0.225 49 D C 0.813 177.143 176.300 0.051 0.000 1.156 49 D CA -0.021 53.993 54.000 0.023 0.000 0.874 49 D CB 0.633 41.435 40.800 0.005 0.000 1.034 49 D HN 0.586 nan 8.370 nan 0.000 0.502 50 H N 3.850 122.906 119.070 -0.024 0.000 2.545 50 H HA 0.055 4.611 4.556 -0.000 0.000 0.282 50 H C 0.871 176.181 175.328 -0.030 0.000 1.020 50 H CA 1.395 57.428 56.048 -0.025 0.000 1.243 50 H CB 0.119 29.869 29.762 -0.020 0.000 1.377 50 H HN 0.665 nan 8.280 nan 0.000 0.581 51 G N 0.707 109.583 108.800 0.127 0.000 2.698 51 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.225 51 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.225 51 G C -1.315 173.645 174.900 0.100 0.000 1.345 51 G CA -0.127 45.018 45.100 0.075 0.000 0.871 51 G HN 0.396 nan 8.290 nan 0.000 0.540 52 D N 0.317 120.739 120.400 0.037 0.000 2.177 52 D HA 0.551 5.191 4.640 -0.000 0.000 0.247 52 D C 0.933 177.188 176.300 -0.075 0.000 1.063 52 D CA -0.276 53.724 54.000 -0.001 0.000 0.867 52 D CB 1.293 42.089 40.800 -0.006 0.000 1.168 52 D HN 0.521 nan 8.370 nan 0.000 0.445 53 L N 1.075 122.184 121.223 -0.190 0.000 2.397 53 L HA 0.403 4.743 4.340 -0.000 0.000 0.271 53 L C 0.632 177.113 176.870 -0.649 0.000 1.148 53 L CA -0.630 53.961 54.840 -0.414 0.000 0.825 53 L CB 0.621 42.328 42.059 -0.586 0.000 1.117 53 L HN 0.313 nan 8.230 nan 0.000 0.456 54 A N 3.586 126.110 122.820 -0.492 0.000 2.249 54 A HA 0.630 4.950 4.320 -0.000 0.000 0.314 54 A C -0.850 176.491 177.584 -0.405 0.000 1.290 54 A CA -0.387 51.437 52.037 -0.355 0.000 0.893 54 A CB -0.049 18.859 19.000 -0.154 0.000 1.165 54 A HN 0.443 nan 8.150 nan 0.000 0.530 55 F N 2.612 122.594 119.950 0.054 0.000 2.405 55 F HA 0.388 4.915 4.527 -0.000 0.000 0.355 55 F C 0.683 176.514 175.800 0.052 0.000 1.121 55 F CA -0.805 57.228 58.000 0.055 0.000 1.112 55 F CB 1.469 40.543 39.000 0.123 0.000 1.126 55 F HN 0.437 nan 8.300 nan 0.000 0.481 56 V N 0.398 120.431 119.914 0.198 0.000 2.508 56 V HA 0.212 4.332 4.120 -0.000 0.000 0.281 56 V C 0.103 176.277 176.094 0.134 0.000 1.041 56 V CA -0.722 61.650 62.300 0.120 0.000 1.016 56 V CB 0.660 32.523 31.823 0.067 0.000 0.984 56 V HN 0.572 nan 8.190 nan 0.000 0.478 57 D N 3.603 124.072 120.400 0.114 0.000 2.317 57 D HA 0.252 4.892 4.640 -0.000 0.000 0.252 57 D C -0.224 176.122 176.300 0.076 0.000 1.174 57 D CA -0.012 54.051 54.000 0.106 0.000 0.866 57 D CB 1.867 42.721 40.800 0.091 0.000 1.127 57 D HN 0.525 nan 8.370 nan 0.000 0.467 58 V N 7.274 127.232 119.914 0.075 0.000 2.397 58 V HA 0.125 4.245 4.120 -0.000 0.000 0.262 58 V C -1.559 174.569 176.094 0.056 0.000 1.047 58 V CA -1.098 61.237 62.300 0.057 0.000 1.003 58 V CB 0.587 32.442 31.823 0.053 0.000 1.037 58 V HN 0.444 nan 8.190 nan 0.000 0.480 59 P HA 0.126 nan 4.420 nan 0.000 0.271 59 P C 0.092 177.419 177.300 0.046 0.000 1.218 59 P CA -0.178 62.948 63.100 0.044 0.000 0.780 59 P CB 0.401 32.123 31.700 0.037 0.000 0.901 60 N N 0.587 119.314 118.700 0.046 0.000 2.727 60 N HA -0.176 4.564 4.740 -0.000 0.000 0.251 60 N C -0.579 174.967 175.510 0.060 0.000 1.040 60 N CA 0.680 53.759 53.050 0.049 0.000 0.712 60 N CB -1.716 36.797 38.487 0.043 0.000 0.912 60 N HN 0.464 nan 8.380 nan 0.000 0.545 61 D N 0.075 120.515 120.400 0.067 0.000 2.741 61 D HA 0.175 4.815 4.640 -0.000 0.000 0.233 61 D C -0.530 175.826 176.300 0.094 0.000 1.160 61 D CA -0.052 53.998 54.000 0.083 0.000 1.003 61 D CB -0.289 40.563 40.800 0.086 0.000 1.064 61 D HN 0.272 nan 8.370 nan 0.000 0.503 62 S N 2.469 118.226 115.700 0.095 0.000 2.560 62 S HA 0.212 4.682 4.470 -0.000 0.000 0.284 62 S C -2.133 172.547 174.600 0.134 0.000 1.327 62 S CA -1.053 57.206 58.200 0.099 0.000 1.055 62 S CB 0.610 63.865 63.200 0.091 0.000 0.868 62 S HN 0.371 nan 8.310 nan 0.000 0.506 63 P HA 0.103 nan 4.420 nan 0.000 0.266 63 P C -0.694 176.723 177.300 0.195 0.000 1.195 63 P CA -0.204 62.985 63.100 0.148 0.000 0.768 63 P CB 0.160 31.916 31.700 0.093 0.000 0.838 64 F N 4.396 124.399 119.950 0.088 0.000 2.351 64 F HA 0.165 4.692 4.527 -0.000 0.000 0.362 64 F C 1.287 177.128 175.800 0.068 0.000 1.131 64 F CA 0.286 58.338 58.000 0.088 0.000 1.187 64 F CB -0.332 38.740 39.000 0.120 0.000 1.434 64 F HN 0.517 nan 8.300 nan 0.000 0.553 65 Q N 2.311 121.946 119.800 -0.275 0.000 1.849 65 Q HA -0.360 3.980 4.340 -0.000 0.000 0.327 65 Q C 1.103 177.057 176.000 -0.077 0.000 1.529 65 Q CA 2.396 58.049 55.803 -0.250 0.000 0.932 65 Q CB -1.437 27.055 28.738 -0.410 0.000 2.091 65 Q HN 0.687 nan 8.270 nan 0.000 0.685 66 I N 0.436 120.986 120.570 -0.033 0.000 3.172 66 I HA 0.040 4.210 4.170 -0.000 0.000 0.278 66 I C 0.530 176.691 176.117 0.074 0.000 1.174 66 I CA 0.147 61.458 61.300 0.017 0.000 1.445 66 I CB 0.723 38.729 38.000 0.009 0.000 1.175 66 I HN 0.090 nan 8.210 nan 0.000 0.447 67 V N 3.857 123.848 119.914 0.129 0.000 2.539 67 V HA -0.127 3.993 4.120 -0.000 0.000 0.300 67 V C 0.298 176.505 176.094 0.187 0.000 1.019 67 V CA 0.660 63.071 62.300 0.186 0.000 1.160 67 V CB -0.716 31.281 31.823 0.291 0.000 0.901 67 V HN 0.254 nan 8.190 nan 0.000 0.481 68 K N 4.417 124.911 120.400 0.156 0.000 2.118 68 K HA 0.358 4.678 4.320 -0.000 0.000 0.267 68 K C 0.684 177.385 176.600 0.170 0.000 0.991 68 K CA -0.732 55.639 56.287 0.140 0.000 0.916 68 K CB 0.470 33.029 32.500 0.098 0.000 1.041 68 K HN 0.676 nan 8.250 nan 0.000 0.455 69 N N 1.253 120.046 118.700 0.155 0.000 2.708 69 N HA -0.153 4.587 4.740 -0.000 0.000 0.251 69 N C -1.821 173.820 175.510 0.218 0.000 1.017 69 N CA 0.489 53.640 53.050 0.168 0.000 0.742 69 N CB -0.971 37.611 38.487 0.159 0.000 0.943 69 N HN 0.575 nan 8.380 nan 0.000 0.539 70 P HA -0.208 nan 4.420 nan 0.000 0.215 70 P C 1.342 178.766 177.300 0.207 0.000 1.157 70 P CA 1.451 64.761 63.100 0.350 0.000 0.874 70 P CB 0.090 31.988 31.700 0.330 0.000 0.790 71 R N -0.113 120.454 120.500 0.113 0.000 2.075 71 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 71 R C 2.788 179.073 176.300 -0.024 0.000 1.126 71 R CA 1.659 57.766 56.100 0.011 0.000 0.963 71 R CB -0.904 29.422 30.300 0.044 0.000 0.858 71 R HN 0.204 nan 8.270 nan 0.000 0.435 72 S N 0.422 116.156 115.700 0.057 0.000 2.368 72 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 72 S C 2.109 176.710 174.600 0.000 0.000 1.030 72 S CA 1.289 59.540 58.200 0.085 0.000 0.999 72 S CB -0.139 63.172 63.200 0.185 0.000 0.844 72 S HN 0.075 nan 8.310 nan 0.000 0.459 73 V N 1.491 121.420 119.914 0.026 0.000 2.379 73 V HA -0.076 4.044 4.120 -0.000 0.000 0.245 73 V C 2.615 178.456 176.094 -0.422 0.000 1.044 73 V CA 1.824 64.014 62.300 -0.183 0.000 1.036 73 V CB -1.417 30.516 31.823 0.183 0.000 0.664 73 V HN 0.578 nan 8.190 nan 0.000 0.453 74 G N -0.117 108.291 108.800 -0.653 0.000 2.422 74 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 74 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 74 G C 1.609 176.321 174.900 -0.313 0.000 1.146 74 G CA 1.159 45.618 45.100 -1.068 0.000 0.769 74 G HN 0.447 nan 8.290 nan 0.000 0.547 75 K N 1.224 121.469 120.400 -0.258 0.000 2.031 75 K HA 0.219 4.539 4.320 -0.000 0.000 0.205 75 K C 2.702 179.176 176.600 -0.211 0.000 1.049 75 K CA 1.465 57.639 56.287 -0.188 0.000 0.939 75 K CB -0.813 31.628 32.500 -0.098 0.000 0.717 75 K HN 0.137 nan 8.250 nan 0.000 0.438 76 A N 1.238 123.889 122.820 -0.280 0.000 1.908 76 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 76 A C 2.014 179.404 177.584 -0.324 0.000 1.181 76 A CA 1.961 53.769 52.037 -0.381 0.000 0.627 76 A CB -0.768 17.542 19.000 -1.150 0.000 0.818 76 A HN 0.442 nan 8.150 nan 0.000 0.445 77 N N -0.592 117.912 118.700 -0.327 0.000 2.244 77 N HA -0.157 4.582 4.740 -0.000 0.000 0.183 77 N C 1.785 177.153 175.510 -0.237 0.000 1.016 77 N CA 1.439 54.434 53.050 -0.092 0.000 0.866 77 N CB -0.222 38.370 38.487 0.175 0.000 0.980 77 N HN 0.804 nan 8.380 nan 0.000 0.430 78 E N 1.063 120.887 120.200 -0.626 0.000 2.072 78 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 78 E C 1.940 178.123 176.600 -0.695 0.000 0.985 78 E CA 0.879 56.400 56.400 -1.466 0.000 0.801 78 E CB 0.035 28.847 29.700 -1.480 0.000 0.750 78 E HN 0.322 nan 8.360 nan 0.000 0.452 79 Q N 0.159 119.747 119.800 -0.353 0.000 2.050 79 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 79 Q C 2.356 178.302 176.000 -0.090 0.000 0.980 79 Q CA 1.370 57.079 55.803 -0.157 0.000 0.840 79 Q CB -0.100 28.637 28.738 -0.001 0.000 0.898 79 Q HN 0.362 nan 8.270 nan 0.000 0.424 80 L N 0.578 121.790 121.223 -0.020 0.000 2.083 80 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 80 L C 2.159 179.018 176.870 -0.018 0.000 1.083 80 L CA 2.156 57.014 54.840 0.029 0.000 0.752 80 L CB -0.786 41.330 42.059 0.094 0.000 0.899 80 L HN 0.236 nan 8.230 nan 0.000 0.433 81 A N -0.523 122.254 122.820 -0.073 0.000 1.972 81 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 81 A C 2.446 180.001 177.584 -0.048 0.000 1.169 81 A CA 1.623 53.647 52.037 -0.021 0.000 0.635 81 A CB -1.046 17.935 19.000 -0.031 0.000 0.810 81 A HN 0.581 nan 8.150 nan 0.000 0.446 82 A N -0.441 122.306 122.820 -0.122 0.000 1.858 82 A HA -0.002 4.317 4.320 -0.000 0.000 0.216 82 A C 2.223 179.779 177.584 -0.048 0.000 1.190 82 A CA 1.788 53.772 52.037 -0.088 0.000 0.617 82 A CB -1.010 17.919 19.000 -0.118 0.000 0.827 82 A HN 0.392 nan 8.150 nan 0.000 0.443 83 V N -0.284 119.594 119.914 -0.059 0.000 2.287 83 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 83 V C 2.573 178.630 176.094 -0.063 0.000 1.053 83 V CA 2.060 64.314 62.300 -0.077 0.000 1.027 83 V CB -0.855 30.870 31.823 -0.163 0.000 0.646 83 V HN 0.366 nan 8.190 nan 0.000 0.447 84 V N 0.263 120.159 119.914 -0.031 0.000 2.358 84 V HA -0.234 3.885 4.120 -0.000 0.000 0.246 84 V C 2.723 178.834 176.094 0.029 0.000 1.047 84 V CA 1.902 64.206 62.300 0.007 0.000 1.035 84 V CB -1.152 30.711 31.823 0.067 0.000 0.658 84 V HN 0.557 nan 8.190 nan 0.000 0.452 85 A N -0.176 122.667 122.820 0.039 0.000 1.908 85 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 85 A C 2.171 179.769 177.584 0.023 0.000 1.181 85 A CA 2.206 54.270 52.037 0.045 0.000 0.627 85 A CB -0.511 18.512 19.000 0.038 0.000 0.818 85 A HN 0.551 nan 8.150 nan 0.000 0.445 86 E N -0.146 120.060 120.200 0.011 0.000 2.023 86 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 86 E C 2.312 178.924 176.600 0.020 0.000 1.003 86 E CA 2.446 58.855 56.400 0.014 0.000 0.809 86 E CB -0.556 29.154 29.700 0.017 0.000 0.755 86 E HN 0.702 nan 8.360 nan 0.000 0.449 87 T N -1.458 113.106 114.554 0.017 0.000 2.821 87 T HA -0.142 4.207 4.350 -0.000 0.000 0.267 87 T C 1.813 176.529 174.700 0.026 0.000 1.046 87 T CA 1.041 63.155 62.100 0.023 0.000 1.139 87 T CB -0.254 68.621 68.868 0.011 0.000 0.871 87 T HN 0.019 nan 8.240 nan 0.000 0.454 88 Q N 1.069 120.884 119.800 0.024 0.000 2.135 88 Q HA -0.061 4.279 4.340 -0.000 0.000 0.204 88 Q C 2.335 178.359 176.000 0.040 0.000 0.981 88 Q CA 1.394 57.227 55.803 0.050 0.000 0.856 88 Q CB -0.395 28.384 28.738 0.068 0.000 0.902 88 Q HN 0.644 nan 8.270 nan 0.000 0.425 89 K N 0.661 121.069 120.400 0.013 0.000 2.057 89 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 89 K C 1.169 177.776 176.600 0.012 0.000 1.049 89 K CA 0.998 57.283 56.287 -0.004 0.000 0.931 89 K CB 0.086 32.585 32.500 -0.001 0.000 0.714 89 K HN 0.162 nan 8.250 nan 0.000 0.440 90 N N 0.185 118.899 118.700 0.023 0.000 2.575 90 N HA -0.035 4.705 4.740 -0.000 0.000 0.192 90 N C 0.608 176.140 175.510 0.037 0.000 1.200 90 N CA 1.090 54.155 53.050 0.026 0.000 0.897 90 N CB 0.437 38.939 38.487 0.025 0.000 0.990 90 N HN 0.467 nan 8.380 nan 0.000 0.449 91 G N 1.118 109.951 108.800 0.056 0.000 2.176 91 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 91 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 91 G C 0.268 175.213 174.900 0.076 0.000 1.024 91 G CA 0.810 45.959 45.100 0.082 0.000 0.755 91 G HN 0.528 nan 8.290 nan 0.000 0.507 92 T N -1.804 112.789 114.554 0.065 0.000 2.945 92 T HA 0.750 5.099 4.350 -0.000 0.000 0.286 92 T C 0.395 175.127 174.700 0.054 0.000 1.025 92 T CA -1.047 61.086 62.100 0.055 0.000 1.039 92 T CB 2.038 70.927 68.868 0.036 0.000 1.068 92 T HN 0.488 nan 8.240 nan 0.000 0.497 93 I N 3.268 123.877 120.570 0.065 0.000 2.325 93 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 93 I C 0.842 176.976 176.117 0.028 0.000 1.019 93 I CA -0.596 60.744 61.300 0.067 0.000 1.302 93 I CB 1.305 39.410 38.000 0.175 0.000 1.401 93 I HN 0.851 nan 8.210 nan 0.000 0.485 94 S N 6.012 121.705 115.700 -0.013 0.000 2.554 94 S HA 0.640 5.110 4.470 -0.000 0.000 0.278 94 S C -0.474 174.137 174.600 0.018 0.000 1.242 94 S CA -0.715 57.477 58.200 -0.013 0.000 1.051 94 S CB 1.890 65.068 63.200 -0.037 0.000 0.986 94 S HN 0.332 nan 8.310 nan 0.000 0.502 95 V N 3.213 123.143 119.914 0.027 0.000 2.447 95 V HA 0.341 4.461 4.120 -0.000 0.000 0.292 95 V C -0.630 175.486 176.094 0.036 0.000 1.021 95 V CA -0.716 61.615 62.300 0.052 0.000 0.850 95 V CB 1.596 33.468 31.823 0.082 0.000 1.005 95 V HN 0.861 nan 8.190 nan 0.000 0.426 96 V N 6.608 126.550 119.914 0.046 0.000 2.383 96 V HA 0.441 4.561 4.120 -0.000 0.000 0.275 96 V C 0.004 176.132 176.094 0.057 0.000 1.036 96 V CA -0.418 61.919 62.300 0.061 0.000 0.889 96 V CB 1.524 33.406 31.823 0.098 0.000 0.985 96 V HN 0.618 nan 8.190 nan 0.000 0.459 97 L N 5.017 126.276 121.223 0.060 0.000 2.275 97 L HA 0.716 5.056 4.340 -0.000 0.000 0.288 97 L C 0.759 177.679 176.870 0.084 0.000 1.046 97 L CA -0.148 54.725 54.840 0.054 0.000 0.805 97 L CB 1.258 43.345 42.059 0.046 0.000 1.193 97 L HN 0.733 nan 8.230 nan 0.000 0.426 98 G N 1.394 110.239 108.800 0.075 0.000 2.432 98 G HA2 0.548 4.508 3.960 -0.000 0.000 0.331 98 G HA3 0.548 4.508 3.960 -0.000 0.000 0.331 98 G C 0.335 175.296 174.900 0.102 0.000 1.170 98 G CA -0.146 45.018 45.100 0.108 0.000 0.943 98 G HN 0.796 nan 8.290 nan 0.000 0.483 99 G N 0.869 109.748 108.800 0.132 0.000 2.517 99 G HA2 -0.033 3.927 3.960 -0.000 0.000 1.025 99 G HA3 -0.033 3.927 3.960 -0.000 0.000 1.025 99 G C 0.357 175.343 174.900 0.143 0.000 1.404 99 G CA 0.772 45.956 45.100 0.142 0.000 0.914 99 G HN 1.141 nan 8.290 nan 0.000 0.540 100 D N -3.234 117.273 120.400 0.178 0.000 2.357 100 D HA 0.152 4.792 4.640 -0.000 0.000 0.242 100 D C 1.107 177.593 176.300 0.311 0.000 1.153 100 D CA -0.102 54.031 54.000 0.222 0.000 0.918 100 D CB 0.424 41.338 40.800 0.190 0.000 1.181 100 D HN 0.558 nan 8.370 nan 0.000 0.435 101 H N -0.502 118.714 119.070 0.244 0.000 2.541 101 H HA -0.134 4.422 4.556 -0.000 0.000 0.289 101 H C 1.564 177.045 175.328 0.255 0.000 1.054 101 H CA 0.738 56.923 56.048 0.228 0.000 1.250 101 H CB 0.350 30.262 29.762 0.250 0.000 1.369 101 H HN 0.522 nan 8.280 nan 0.000 0.578 102 S N -0.274 115.663 115.700 0.396 0.000 2.447 102 S HA -0.133 4.337 4.470 -0.000 0.000 0.233 102 S C 1.771 176.484 174.600 0.187 0.000 1.006 102 S CA 0.607 58.965 58.200 0.264 0.000 0.957 102 S CB -0.068 63.291 63.200 0.264 0.000 0.773 102 S HN 0.313 nan 8.310 nan 0.000 0.507 103 M N 1.528 121.246 119.600 0.197 0.000 2.748 103 M HA 0.286 4.766 4.480 -0.000 0.000 0.241 103 M C 1.978 178.394 176.300 0.195 0.000 1.080 103 M CA 0.265 55.632 55.300 0.111 0.000 1.068 103 M CB -1.772 30.888 32.600 0.101 0.000 1.536 103 M HN 0.578 nan 8.290 nan 0.000 0.540 104 A N 0.014 123.006 122.820 0.287 0.000 2.072 104 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 104 A C 2.191 179.920 177.584 0.242 0.000 1.156 104 A CA 0.471 52.699 52.037 0.319 0.000 0.701 104 A CB -0.380 18.889 19.000 0.449 0.000 0.816 104 A HN 0.425 nan 8.150 nan 0.000 0.458 105 I N -0.164 120.530 120.570 0.206 0.000 2.127 105 I HA -0.232 3.938 4.170 -0.000 0.000 0.241 105 I C 2.720 178.984 176.117 0.246 0.000 1.075 105 I CA 1.450 62.856 61.300 0.177 0.000 1.334 105 I CB -0.630 37.441 38.000 0.118 0.000 1.040 105 I HN 0.384 nan 8.210 nan 0.000 0.405 106 G N -0.602 108.361 108.800 0.272 0.000 2.402 106 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 106 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 106 G C 1.773 176.804 174.900 0.219 0.000 1.162 106 G CA 0.946 46.226 45.100 0.299 0.000 0.777 106 G HN 0.387 nan 8.290 nan 0.000 0.539 107 S N 0.217 116.037 115.700 0.200 0.000 2.359 107 S HA -0.063 4.407 4.470 -0.000 0.000 0.224 107 S C 2.381 177.122 174.600 0.235 0.000 1.035 107 S CA 1.220 59.559 58.200 0.231 0.000 1.018 107 S CB -0.266 63.105 63.200 0.285 0.000 0.876 107 S HN 0.356 nan 8.310 nan 0.000 0.448 108 I N 0.718 121.345 120.570 0.096 0.000 2.500 108 I HA -0.058 4.111 4.170 -0.000 0.000 0.252 108 I C 2.543 178.715 176.117 0.092 0.000 1.142 108 I CA 0.679 61.936 61.300 -0.072 0.000 1.451 108 I CB -0.411 37.478 38.000 -0.185 0.000 1.093 108 I HN 0.278 nan 8.210 nan 0.000 0.430 109 S N 1.087 116.887 115.700 0.165 0.000 2.348 109 S HA -0.127 4.343 4.470 -0.000 0.000 0.221 109 S C 2.180 176.910 174.600 0.216 0.000 1.033 109 S CA 1.550 59.877 58.200 0.211 0.000 1.010 109 S CB -0.814 62.600 63.200 0.358 0.000 0.891 109 S HN 0.607 nan 8.310 nan 0.000 0.442 110 G N 0.524 109.455 108.800 0.219 0.000 2.440 110 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 110 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 110 G C 1.158 176.191 174.900 0.221 0.000 1.154 110 G CA 1.259 46.464 45.100 0.176 0.000 0.767 110 G HN 0.682 nan 8.290 nan 0.000 0.552 111 H N 0.539 119.696 119.070 0.145 0.000 2.353 111 H HA 0.025 4.581 4.556 -0.000 0.000 0.300 111 H C 2.796 178.225 175.328 0.168 0.000 1.090 111 H CA 0.924 57.086 56.048 0.189 0.000 1.327 111 H CB 0.084 30.008 29.762 0.271 0.000 1.383 111 H HN 0.361 nan 8.280 nan 0.000 0.508 112 A N 0.986 123.922 122.820 0.192 0.000 2.015 112 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 112 A C 2.367 180.009 177.584 0.097 0.000 1.163 112 A CA 1.094 53.183 52.037 0.086 0.000 0.646 112 A CB -0.371 18.658 19.000 0.049 0.000 0.806 112 A HN 0.446 nan 8.150 nan 0.000 0.448 113 R N -0.768 119.799 120.500 0.112 0.000 2.096 113 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 113 R C 1.844 178.163 176.300 0.032 0.000 1.127 113 R CA 1.616 57.761 56.100 0.075 0.000 0.968 113 R CB -0.344 30.005 30.300 0.081 0.000 0.861 113 R HN 0.431 nan 8.270 nan 0.000 0.440 114 V N -0.950 118.977 119.914 0.021 0.000 2.599 114 V HA -0.076 4.044 4.120 -0.000 0.000 0.245 114 V C 0.199 176.119 176.094 -0.291 0.000 1.046 114 V CA 1.127 63.343 62.300 -0.140 0.000 1.065 114 V CB -0.220 31.493 31.823 -0.182 0.000 0.703 114 V HN 0.296 nan 8.190 nan 0.000 0.464 115 H N 0.859 120.011 119.070 0.138 0.000 2.530 115 H HA 0.263 4.819 4.556 -0.000 0.000 0.246 115 H C -1.821 173.517 175.328 0.016 0.000 1.346 115 H CA -1.588 54.511 56.048 0.086 0.000 1.424 115 H CB 1.099 30.938 29.762 0.129 0.000 1.445 115 H HN 0.154 nan 8.280 nan 0.000 0.511 116 P HA -0.153 nan 4.420 nan 0.000 0.225 116 P C 0.490 177.812 177.300 0.037 0.000 1.148 116 P CA 1.054 64.183 63.100 0.050 0.000 0.779 116 P CB 0.492 32.214 31.700 0.036 0.000 0.780 117 D N -0.242 120.190 120.400 0.054 0.000 2.358 117 D HA 0.051 4.691 4.640 -0.000 0.000 0.224 117 D C 0.820 177.125 176.300 0.009 0.000 1.123 117 D CA -0.416 53.601 54.000 0.028 0.000 0.833 117 D CB -0.805 40.014 40.800 0.032 0.000 0.946 117 D HN 0.105 nan 8.370 nan 0.000 0.505 118 L N 0.526 121.743 121.223 -0.010 0.000 2.464 118 L HA 0.396 4.736 4.340 -0.000 0.000 0.264 118 L C 0.300 177.154 176.870 -0.026 0.000 1.199 118 L CA -1.602 53.206 54.840 -0.053 0.000 0.818 118 L CB 0.118 42.056 42.059 -0.203 0.000 1.102 118 L HN 0.194 nan 8.230 nan 0.000 0.473 119 C N -0.149 119.155 119.300 0.006 0.000 2.667 119 C HA 0.944 5.404 4.460 -0.000 0.000 0.323 119 C C -0.072 174.972 174.990 0.089 0.000 1.214 119 C CA -0.933 58.109 59.018 0.041 0.000 1.721 119 C CB 1.073 28.846 27.740 0.055 0.000 2.275 119 C HN 0.778 nan 8.230 nan 0.000 0.491 120 V N 2.389 122.365 119.914 0.103 0.000 2.448 120 V HA 0.474 4.594 4.120 -0.000 0.000 0.295 120 V C -0.217 175.972 176.094 0.159 0.000 1.025 120 V CA -0.294 62.105 62.300 0.164 0.000 0.859 120 V CB 1.532 33.453 31.823 0.162 0.000 0.988 120 V HN 0.829 nan 8.190 nan 0.000 0.431 121 I N 4.525 125.205 120.570 0.182 0.000 2.359 121 I HA 0.267 4.437 4.170 -0.000 0.000 0.284 121 I C -0.671 175.543 176.117 0.163 0.000 1.018 121 I CA -0.197 61.184 61.300 0.136 0.000 1.173 121 I CB 0.935 38.991 38.000 0.093 0.000 1.326 121 I HN 0.648 nan 8.210 nan 0.000 0.462 122 W N 8.298 129.563 121.300 -0.059 0.000 2.311 122 W HA 0.423 5.083 4.660 -0.001 0.000 0.317 122 W C -1.317 175.199 176.519 -0.005 0.000 1.065 122 W CA -0.461 56.873 57.345 -0.018 0.000 1.364 122 W CB 1.361 30.736 29.460 -0.142 0.000 1.233 122 W HN 0.088 nan 8.180 nan 0.000 0.409 123 V N 7.355 127.148 119.914 -0.202 0.000 2.348 123 V HA 0.292 4.412 4.120 -0.000 0.000 0.270 123 V C -0.050 175.880 176.094 -0.274 0.000 1.037 123 V CA 0.108 62.190 62.300 -0.364 0.000 0.872 123 V CB 1.059 32.242 31.823 -1.067 0.000 1.002 123 V HN 0.445 nan 8.190 nan 0.000 0.464 124 D N 2.899 123.336 120.400 0.061 0.000 2.694 124 D HA 0.464 5.104 4.640 -0.000 0.000 0.260 124 D C 0.340 176.707 176.300 0.113 0.000 1.250 124 D CA -0.009 54.100 54.000 0.182 0.000 0.763 124 D CB 2.575 43.718 40.800 0.571 0.000 1.311 124 D HN 0.388 nan 8.370 nan 0.000 0.420 125 A N 0.846 123.652 122.820 -0.024 0.000 2.132 125 A HA 0.150 4.470 4.320 -0.000 0.000 0.213 125 A C 0.225 177.569 177.584 -0.401 0.000 1.154 125 A CA 0.968 52.849 52.037 -0.260 0.000 0.753 125 A CB -0.246 18.500 19.000 -0.424 0.000 0.826 125 A HN 0.523 nan 8.150 nan 0.000 0.469 126 H N -2.344 116.793 119.070 0.113 0.000 2.710 126 H HA 0.464 5.020 4.556 0.000 0.000 0.361 126 H C 1.363 176.689 175.328 -0.003 0.000 1.175 126 H CA 0.021 56.088 56.048 0.032 0.000 1.206 126 H CB 1.153 30.943 29.762 0.046 0.000 1.750 126 H HN 0.113 nan 8.280 nan 0.000 0.553 127 T N -1.383 113.107 114.554 -0.107 0.000 2.781 127 T HA -0.003 4.347 4.350 -0.000 0.000 0.252 127 T C 0.052 174.622 174.700 -0.217 0.000 1.039 127 T CA 0.454 62.273 62.100 -0.468 0.000 1.147 127 T CB -0.229 68.281 68.868 -0.596 0.000 0.865 127 T HN 0.797 nan 8.240 nan 0.000 0.423 128 E N 0.423 120.542 120.200 -0.136 0.000 2.266 128 E HA -0.137 4.213 4.350 -0.000 0.000 0.209 128 E C -0.056 176.416 176.600 -0.213 0.000 1.286 128 E CA 0.434 56.754 56.400 -0.133 0.000 0.677 128 E CB -1.813 27.883 29.700 -0.006 0.000 1.173 128 E HN 0.682 nan 8.360 nan 0.000 0.384 129 I N -0.526 119.933 120.570 -0.184 0.000 4.526 129 I HA 0.056 4.226 4.170 -0.000 0.000 0.330 129 I C 0.323 176.334 176.117 -0.178 0.000 1.323 129 I CA -0.276 60.918 61.300 -0.178 0.000 1.218 129 I CB 0.448 38.358 38.000 -0.149 0.000 1.233 129 I HN 0.128 nan 8.210 nan 0.000 0.430 130 N N 3.063 121.670 118.700 -0.155 0.000 2.138 130 N HA -0.075 4.665 4.740 -0.000 0.000 0.271 130 N C 0.127 175.490 175.510 -0.244 0.000 1.272 130 N CA 1.136 54.093 53.050 -0.154 0.000 0.819 130 N CB 0.468 38.885 38.487 -0.116 0.000 1.052 130 N HN 0.362 nan 8.380 nan 0.000 0.479 131 T N -0.107 114.272 114.554 -0.291 0.000 2.927 131 T HA 0.362 4.712 4.350 -0.000 0.000 0.281 131 T C -1.779 172.696 174.700 -0.375 0.000 0.998 131 T CA -1.830 59.946 62.100 -0.540 0.000 1.019 131 T CB 1.802 70.364 68.868 -0.511 0.000 1.061 131 T HN 0.125 nan 8.240 nan 0.000 0.518 132 P HA -0.019 nan 4.420 nan 0.000 0.220 132 P C 1.224 178.496 177.300 -0.047 0.000 1.144 132 P CA 0.958 63.981 63.100 -0.128 0.000 0.800 132 P CB -0.059 31.645 31.700 0.007 0.000 0.772 133 L N -2.011 119.169 121.223 -0.070 0.000 2.354 133 L HA 0.026 4.366 4.340 -0.000 0.000 0.212 133 L C 2.047 178.886 176.870 -0.051 0.000 1.091 133 L CA 1.581 56.401 54.840 -0.034 0.000 0.828 133 L CB -0.973 41.084 42.059 -0.003 0.000 0.973 133 L HN 0.094 nan 8.230 nan 0.000 0.461 134 T N -4.530 109.978 114.554 -0.076 0.000 3.060 134 T HA 0.040 4.390 4.350 -0.000 0.000 0.249 134 T C 0.904 175.570 174.700 -0.057 0.000 1.079 134 T CA -0.096 61.965 62.100 -0.065 0.000 1.013 134 T CB -0.538 68.290 68.868 -0.068 0.000 0.975 134 T HN 0.180 nan 8.240 nan 0.000 0.518 135 T N 1.355 115.875 114.554 -0.056 0.000 2.916 135 T HA 0.292 4.642 4.350 -0.000 0.000 0.303 135 T C 1.046 175.734 174.700 -0.020 0.000 1.025 135 T CA -0.460 61.619 62.100 -0.035 0.000 1.142 135 T CB 1.298 70.155 68.868 -0.018 0.000 0.947 135 T HN 0.109 nan 8.240 nan 0.000 0.544 136 S N 1.409 117.101 115.700 -0.013 0.000 2.478 136 S HA 0.117 4.587 4.470 -0.000 0.000 0.222 136 S C 1.145 175.748 174.600 0.006 0.000 1.008 136 S CA 0.016 58.212 58.200 -0.007 0.000 0.928 136 S CB -0.007 63.189 63.200 -0.006 0.000 0.781 136 S HN 0.960 nan 8.310 nan 0.000 0.518 137 S N -0.197 115.513 115.700 0.017 0.000 2.600 137 S HA 0.676 5.146 4.470 -0.000 0.000 0.300 137 S C 0.658 175.286 174.600 0.047 0.000 1.087 137 S CA -0.489 57.732 58.200 0.035 0.000 0.965 137 S CB 1.612 64.844 63.200 0.052 0.000 1.089 137 S HN 0.135 nan 8.310 nan 0.000 0.496 138 G N 0.828 109.663 108.800 0.059 0.000 3.026 138 G HA2 0.084 4.044 3.960 -0.000 0.000 0.208 138 G HA3 0.084 4.044 3.960 -0.000 0.000 0.208 138 G C -0.015 174.951 174.900 0.109 0.000 1.169 138 G CA -0.511 44.636 45.100 0.079 0.000 0.788 138 G HN 0.676 nan 8.290 nan 0.000 0.533 139 N N 0.937 119.711 118.700 0.124 0.000 2.434 139 N HA 0.065 4.805 4.740 -0.000 0.000 0.268 139 N C 1.219 176.871 175.510 0.238 0.000 1.256 139 N CA -0.010 53.159 53.050 0.199 0.000 0.914 139 N CB 1.686 40.337 38.487 0.274 0.000 1.088 139 N HN 0.065 nan 8.380 nan 0.000 0.478 140 L N 1.967 123.331 121.223 0.236 0.000 2.376 140 L HA -0.122 4.218 4.340 -0.000 0.000 0.219 140 L C 2.235 179.239 176.870 0.224 0.000 1.133 140 L CA 0.625 55.579 54.840 0.189 0.000 0.816 140 L CB -0.353 41.804 42.059 0.163 0.000 0.933 140 L HN 0.651 nan 8.230 nan 0.000 0.449 141 H N -1.014 118.128 119.070 0.120 0.000 2.545 141 H HA -0.022 4.534 4.556 -0.000 0.000 0.282 141 H C 1.539 176.938 175.328 0.119 0.000 1.020 141 H CA 1.053 57.193 56.048 0.153 0.000 1.243 141 H CB -0.339 29.517 29.762 0.158 0.000 1.377 141 H HN 0.211 nan 8.280 nan 0.000 0.581 142 G N -0.036 108.594 108.800 -0.285 0.000 3.434 142 G HA2 0.109 4.069 3.960 -0.000 0.000 0.258 142 G HA3 0.109 4.069 3.960 -0.000 0.000 0.258 142 G C 0.821 175.648 174.900 -0.123 0.000 1.128 142 G CA -0.304 44.606 45.100 -0.317 0.000 0.792 142 G HN 0.468 nan 8.290 nan 0.000 0.539 143 Q N -0.739 119.043 119.800 -0.029 0.000 2.140 143 Q HA 0.084 4.424 4.340 -0.000 0.000 0.227 143 Q C -1.285 174.772 176.000 0.094 0.000 0.798 143 Q CA -0.778 55.032 55.803 0.011 0.000 0.987 143 Q CB 0.870 29.669 28.738 0.101 0.000 1.161 143 Q HN 0.170 nan 8.270 nan 0.000 0.480 144 P HA -0.252 nan 4.420 nan 0.000 0.218 144 P C 1.421 178.759 177.300 0.064 0.000 1.165 144 P CA 1.549 64.704 63.100 0.091 0.000 0.922 144 P CB 0.075 31.858 31.700 0.138 0.000 0.794 145 V N -0.749 119.080 119.914 -0.142 0.000 2.720 145 V HA -0.223 3.897 4.120 -0.000 0.000 0.256 145 V C 2.370 178.404 176.094 -0.099 0.000 1.082 145 V CA 1.892 64.070 62.300 -0.204 0.000 1.101 145 V CB -1.785 29.794 31.823 -0.405 0.000 0.693 145 V HN 0.127 nan 8.190 nan 0.000 0.479 146 A N -0.133 122.621 122.820 -0.109 0.000 1.902 146 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 146 A C 1.940 179.424 177.584 -0.168 0.000 1.181 146 A CA 1.615 53.516 52.037 -0.228 0.000 0.623 146 A CB -0.639 18.059 19.000 -0.504 0.000 0.818 146 A HN 0.490 nan 8.150 nan 0.000 0.443 147 F N -0.329 119.555 119.950 -0.111 0.000 2.407 147 F HA 0.074 4.601 4.527 -0.000 0.000 0.299 147 F C 1.788 177.577 175.800 -0.018 0.000 1.097 147 F CA 0.783 58.775 58.000 -0.013 0.000 1.422 147 F CB -0.161 38.769 39.000 -0.117 0.000 1.067 147 F HN 0.087 nan 8.300 nan 0.000 0.539 148 L N -0.909 120.389 121.223 0.126 0.000 2.416 148 L HA 0.110 4.450 4.340 -0.000 0.000 0.216 148 L C 0.599 177.481 176.870 0.019 0.000 1.098 148 L CA 0.053 54.928 54.840 0.060 0.000 0.840 148 L CB -0.073 42.012 42.059 0.043 0.000 0.981 148 L HN -0.056 nan 8.230 nan 0.000 0.462 149 L N 0.754 121.980 121.223 0.005 0.000 2.367 149 L HA 0.070 4.410 4.340 -0.000 0.000 0.275 149 L C 1.316 178.184 176.870 -0.004 0.000 1.129 149 L CA 0.088 54.922 54.840 -0.009 0.000 0.839 149 L CB 1.249 43.294 42.059 -0.022 0.000 1.133 149 L HN 0.106 nan 8.230 nan 0.000 0.453 150 K N 1.813 122.206 120.400 -0.011 0.000 2.057 150 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 150 K C 1.372 177.959 176.600 -0.023 0.000 1.050 150 K CA 1.364 57.640 56.287 -0.018 0.000 0.935 150 K CB 0.188 32.679 32.500 -0.016 0.000 0.715 150 K HN 0.536 nan 8.250 nan 0.000 0.439 151 E N 0.402 120.591 120.200 -0.018 0.000 2.409 151 E HA -0.117 4.233 4.350 -0.000 0.000 0.198 151 E C 0.773 177.365 176.600 -0.014 0.000 1.024 151 E CA 0.576 56.964 56.400 -0.020 0.000 0.861 151 E CB 0.131 29.819 29.700 -0.021 0.000 0.788 151 E HN 0.033 nan 8.360 nan 0.000 0.521 152 L N 0.058 121.281 121.223 -0.001 0.000 2.667 152 L HA 0.171 4.511 4.340 -0.000 0.000 0.232 152 L C 0.193 177.070 176.870 0.011 0.000 1.138 152 L CA -0.016 54.849 54.840 0.042 0.000 0.921 152 L CB -0.068 42.038 42.059 0.078 0.000 1.180 152 L HN -0.185 nan 8.230 nan 0.000 0.487 153 K N 0.302 120.660 120.400 -0.070 0.000 2.412 153 K HA 0.394 4.714 4.320 -0.000 0.000 0.284 153 K C 1.286 177.759 176.600 -0.211 0.000 1.046 153 K CA 0.955 57.138 56.287 -0.172 0.000 0.999 153 K CB 0.051 32.483 32.500 -0.114 0.000 0.941 153 K HN 0.233 nan 8.250 nan 0.000 0.474 154 G N 3.882 112.459 108.800 -0.371 0.000 2.155 154 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 154 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 154 G C 0.529 175.308 174.900 -0.201 0.000 0.983 154 G CA 0.394 45.321 45.100 -0.288 0.000 0.676 154 G HN 0.606 nan 8.290 nan 0.000 0.528 155 K N -0.703 119.594 120.400 -0.171 0.000 2.374 155 K HA 0.346 4.666 4.320 -0.000 0.000 0.196 155 K C 0.462 177.133 176.600 0.118 0.000 1.023 155 K CA 0.622 56.915 56.287 0.010 0.000 1.103 155 K CB 0.053 32.605 32.500 0.087 0.000 0.848 155 K HN 0.792 nan 8.250 nan 0.000 0.528 156 F N -0.386 119.508 119.950 -0.093 0.000 2.654 156 F HA 0.539 5.066 4.527 0.000 0.000 0.308 156 F C -2.922 172.847 175.800 -0.052 0.000 1.108 156 F CA -2.960 54.990 58.000 -0.083 0.000 0.957 156 F CB 0.288 39.199 39.000 -0.148 0.000 1.309 156 F HN -0.260 nan 8.300 nan 0.000 0.446 157 P HA 0.084 nan 4.420 nan 0.000 0.269 157 P C -0.804 176.537 177.300 0.068 0.000 1.209 157 P CA -0.009 63.182 63.100 0.151 0.000 0.776 157 P CB 0.727 32.648 31.700 0.368 0.000 0.876 158 D N 0.824 121.196 120.400 -0.047 0.000 2.424 158 D HA 0.125 4.765 4.640 -0.000 0.000 0.244 158 D C 0.077 176.218 176.300 -0.265 0.000 1.134 158 D CA 0.198 54.127 54.000 -0.118 0.000 0.881 158 D CB 0.849 41.594 40.800 -0.091 0.000 1.191 158 D HN 0.018 nan 8.370 nan 0.000 0.445 159 V N 4.001 123.789 119.914 -0.209 0.000 2.472 159 V HA 0.237 4.357 4.120 -0.000 0.000 0.290 159 V C -2.114 173.913 176.094 -0.112 0.000 1.037 159 V CA -1.869 60.166 62.300 -0.443 0.000 0.908 159 V CB 1.584 33.367 31.823 -0.066 0.000 0.985 159 V HN 0.368 nan 8.190 nan 0.000 0.454 160 P HA 0.229 nan 4.420 nan 0.000 0.260 160 P C 0.858 178.206 177.300 0.080 0.000 1.207 160 P CA 1.375 64.465 63.100 -0.017 0.000 0.780 160 P CB 0.252 31.957 31.700 0.008 0.000 0.789 161 G N 2.070 110.893 108.800 0.037 0.000 2.201 161 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.212 161 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.212 161 G C 0.359 175.114 174.900 -0.242 0.000 0.994 161 G CA -0.495 44.549 45.100 -0.093 0.000 0.644 161 G HN 0.431 nan 8.290 nan 0.000 0.508 162 F N 1.976 121.912 119.950 -0.023 0.000 2.698 162 F HA 0.272 4.799 4.527 -0.000 0.000 0.304 162 F C 2.118 177.732 175.800 -0.311 0.000 1.108 162 F CA 0.648 58.496 58.000 -0.253 0.000 1.263 162 F CB 0.755 39.678 39.000 -0.129 0.000 1.013 162 F HN 0.179 nan 8.300 nan 0.000 0.532 163 S N 0.224 115.932 115.700 0.014 0.000 2.447 163 S HA -0.187 4.283 4.470 -0.000 0.000 0.233 163 S C 1.811 176.425 174.600 0.023 0.000 1.006 163 S CA 0.776 58.987 58.200 0.018 0.000 0.957 163 S CB -0.804 62.432 63.200 0.061 0.000 0.773 163 S HN 0.717 nan 8.310 nan 0.000 0.507 164 W N 2.015 123.341 121.300 0.042 0.000 2.519 164 W HA 0.285 4.945 4.660 -0.000 0.000 0.266 164 W C -0.243 176.311 176.519 0.058 0.000 1.253 164 W CA -0.366 56.996 57.345 0.029 0.000 1.274 164 W CB -0.939 28.518 29.460 -0.005 0.000 1.114 164 W HN -0.039 nan 8.180 nan 0.000 0.596 165 V N 3.373 122.846 119.914 -0.735 0.000 2.655 165 V HA 0.097 4.217 4.120 -0.000 0.000 0.300 165 V C 0.301 176.288 176.094 -0.177 0.000 1.044 165 V CA 0.787 62.692 62.300 -0.657 0.000 1.095 165 V CB 0.871 32.267 31.823 -0.711 0.000 0.952 165 V HN -0.008 nan 8.190 nan 0.000 0.485 166 T N 6.893 121.411 114.554 -0.060 0.000 2.815 166 T HA 0.343 4.693 4.350 -0.000 0.000 0.289 166 T C -2.557 172.143 174.700 -0.000 0.000 1.000 166 T CA -1.202 60.894 62.100 -0.007 0.000 0.958 166 T CB 1.518 70.410 68.868 0.041 0.000 0.944 166 T HN 0.420 nan 8.240 nan 0.000 0.442 167 P HA 0.039 nan 4.420 nan 0.000 0.254 167 P C 0.788 178.092 177.300 0.007 0.000 1.186 167 P CA -0.093 63.007 63.100 0.000 0.000 0.868 167 P CB -0.253 31.438 31.700 -0.016 0.000 0.856 168 C N 3.933 123.243 119.300 0.016 0.000 2.527 168 C HA 0.244 4.704 4.460 -0.000 0.000 0.280 168 C C 1.164 176.157 174.990 0.005 0.000 1.353 168 C CA -0.235 58.794 59.018 0.017 0.000 1.749 168 C CB -0.793 26.966 27.740 0.032 0.000 2.088 168 C HN 0.453 nan 8.230 nan 0.000 0.508 169 I N 1.733 122.303 120.570 -0.001 0.000 2.693 169 I HA 0.653 4.823 4.170 -0.000 0.000 0.303 169 I C -0.196 175.915 176.117 -0.010 0.000 1.025 169 I CA -0.368 60.927 61.300 -0.008 0.000 1.086 169 I CB 1.595 39.588 38.000 -0.012 0.000 1.268 169 I HN 0.302 nan 8.210 nan 0.000 0.440 170 S N 3.657 119.352 115.700 -0.009 0.000 2.730 170 S HA 0.690 5.160 4.470 -0.000 0.000 0.284 170 S C 1.197 175.796 174.600 -0.002 0.000 1.153 170 S CA -0.144 58.051 58.200 -0.008 0.000 0.995 170 S CB 1.438 64.633 63.200 -0.009 0.000 1.058 170 S HN 1.066 nan 8.310 nan 0.000 0.552 171 A N 0.637 123.460 122.820 0.004 0.000 2.076 171 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 171 A C 1.868 179.492 177.584 0.067 0.000 1.160 171 A CA 1.218 53.270 52.037 0.023 0.000 0.653 171 A CB -0.676 18.335 19.000 0.018 0.000 0.801 171 A HN 0.629 nan 8.150 nan 0.000 0.455 172 K N 0.491 120.919 120.400 0.048 0.000 2.366 172 K HA -0.012 4.308 4.320 -0.000 0.000 0.198 172 K C 0.317 176.931 176.600 0.023 0.000 1.044 172 K CA 0.752 57.069 56.287 0.049 0.000 0.973 172 K CB -0.152 32.328 32.500 -0.033 0.000 0.767 172 K HN 0.524 nan 8.250 nan 0.000 0.475 173 D N -0.141 120.276 120.400 0.028 0.000 2.340 173 D HA 0.083 4.723 4.640 -0.000 0.000 0.217 173 D C 0.240 176.576 176.300 0.061 0.000 1.081 173 D CA 0.035 54.049 54.000 0.024 0.000 0.842 173 D CB 0.697 41.497 40.800 0.000 0.000 0.934 173 D HN 0.151 nan 8.370 nan 0.000 0.511 174 I N 0.438 121.057 120.570 0.082 0.000 2.689 174 I HA 0.324 4.494 4.170 -0.000 0.000 0.299 174 I C -1.541 174.609 176.117 0.054 0.000 1.059 174 I CA -0.809 60.500 61.300 0.017 0.000 1.055 174 I CB 2.430 40.344 38.000 -0.143 0.000 1.243 174 I HN -0.403 nan 8.210 nan 0.000 0.425 175 V N 6.795 126.719 119.914 0.015 0.000 2.686 175 V HA 0.417 4.536 4.120 -0.000 0.000 0.306 175 V C -1.256 174.868 176.094 0.050 0.000 1.065 175 V CA -0.512 61.835 62.300 0.079 0.000 0.894 175 V CB 1.863 33.780 31.823 0.156 0.000 1.004 175 V HN 0.528 nan 8.190 nan 0.000 0.424 176 Y N 4.494 124.919 120.300 0.209 0.000 2.387 176 Y HA 0.729 5.279 4.550 0.000 0.000 0.330 176 Y C 0.216 176.256 175.900 0.234 0.000 1.133 176 Y CA -0.759 57.476 58.100 0.225 0.000 1.152 176 Y CB 1.673 40.235 38.460 0.170 0.000 1.215 176 Y HN 0.405 nan 8.280 nan 0.000 0.466 177 I N 1.510 122.287 120.570 0.345 0.000 2.534 177 I HA 0.430 4.600 4.170 -0.000 0.000 0.286 177 I C 0.283 176.474 176.117 0.124 0.000 1.094 177 I CA -0.443 60.972 61.300 0.192 0.000 1.055 177 I CB 2.042 40.056 38.000 0.024 0.000 1.225 177 I HN 0.807 nan 8.210 nan 0.000 0.435 178 G N 5.154 114.025 108.800 0.119 0.000 2.184 178 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.206 178 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.206 178 G C 0.098 175.017 174.900 0.031 0.000 0.995 178 G CA -0.728 44.408 45.100 0.060 0.000 0.651 178 G HN 0.466 nan 8.290 nan 0.000 0.511 179 L N 0.820 122.067 121.223 0.039 0.000 2.628 179 L HA 0.244 4.584 4.340 -0.000 0.000 0.274 179 L C 1.832 178.656 176.870 -0.078 0.000 1.209 179 L CA 1.259 56.064 54.840 -0.058 0.000 0.930 179 L CB 0.331 42.309 42.059 -0.135 0.000 1.183 179 L HN 0.620 nan 8.230 nan 0.000 0.492 180 R N 0.638 121.066 120.500 -0.121 0.000 2.676 180 R HA 0.148 4.488 4.340 -0.000 0.000 0.241 180 R C -0.347 175.886 176.300 -0.112 0.000 0.964 180 R CA -0.426 55.613 56.100 -0.101 0.000 1.054 180 R CB 0.397 30.654 30.300 -0.072 0.000 1.603 180 R HN 0.454 nan 8.270 nan 0.000 0.577 181 D N 1.800 122.113 120.400 -0.146 0.000 2.438 181 D HA 0.319 4.958 4.640 -0.000 0.000 0.257 181 D C -1.346 174.946 176.300 -0.012 0.000 1.148 181 D CA -0.432 53.532 54.000 -0.060 0.000 0.902 181 D CB 1.723 42.517 40.800 -0.010 0.000 1.062 181 D HN 0.042 nan 8.370 nan 0.000 0.518 182 V N 3.297 123.176 119.914 -0.058 0.000 2.540 182 V HA 0.362 4.482 4.120 -0.000 0.000 0.302 182 V C 0.217 176.282 176.094 -0.048 0.000 1.035 182 V CA -1.036 61.224 62.300 -0.067 0.000 0.873 182 V CB 1.907 33.651 31.823 -0.131 0.000 0.992 182 V HN 0.386 nan 8.190 nan 0.000 0.428 183 D N 5.089 125.472 120.400 -0.028 0.000 2.360 183 D HA 0.215 4.855 4.640 -0.000 0.000 0.242 183 D C -1.488 174.812 176.300 -0.001 0.000 1.184 183 D CA -1.541 52.447 54.000 -0.020 0.000 0.930 183 D CB 1.238 42.025 40.800 -0.022 0.000 1.161 183 D HN 0.234 nan 8.370 nan 0.000 0.447 184 P HA -0.100 nan 4.420 nan 0.000 0.215 184 P C 1.366 178.713 177.300 0.079 0.000 1.157 184 P CA 1.561 64.683 63.100 0.037 0.000 0.868 184 P CB 0.145 31.846 31.700 0.002 0.000 0.788 185 G N 0.079 108.896 108.800 0.030 0.000 2.459 185 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 185 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 185 G C 1.434 176.375 174.900 0.068 0.000 1.183 185 G CA 0.847 45.970 45.100 0.038 0.000 0.776 185 G HN 0.289 nan 8.290 nan 0.000 0.552 186 E N -0.564 119.642 120.200 0.010 0.000 2.085 186 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 186 E C 2.177 178.759 176.600 -0.030 0.000 0.994 186 E CA 0.848 57.225 56.400 -0.038 0.000 0.801 186 E CB -0.362 29.285 29.700 -0.089 0.000 0.743 186 E HN 0.604 nan 8.360 nan 0.000 0.453 187 H N -0.239 118.782 119.070 -0.081 0.000 2.387 187 H HA -0.200 4.356 4.556 0.000 0.000 0.299 187 H C 2.077 177.385 175.328 -0.034 0.000 1.099 187 H CA 1.687 57.676 56.048 -0.099 0.000 1.315 187 H CB -0.044 29.669 29.762 -0.083 0.000 1.380 187 H HN 0.237 nan 8.280 nan 0.000 0.513 188 Y N 1.280 121.509 120.300 -0.118 0.000 2.145 188 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 188 Y C 2.568 178.378 175.900 -0.151 0.000 1.145 188 Y CA 1.755 59.771 58.100 -0.140 0.000 1.148 188 Y CB -0.600 37.824 38.460 -0.060 0.000 0.981 188 Y HN 0.126 nan 8.280 nan 0.000 0.507 189 I N 0.744 121.247 120.570 -0.112 0.000 2.127 189 I HA -0.340 3.830 4.170 -0.000 0.000 0.241 189 I C 2.490 178.475 176.117 -0.220 0.000 1.075 189 I CA 2.137 63.331 61.300 -0.178 0.000 1.334 189 I CB -0.658 37.304 38.000 -0.064 0.000 1.040 189 I HN 0.391 nan 8.210 nan 0.000 0.405 190 I N -1.338 119.115 120.570 -0.196 0.000 2.493 190 I HA -0.193 3.977 4.170 -0.000 0.000 0.254 190 I C 2.266 178.291 176.117 -0.153 0.000 1.160 190 I CA 1.358 62.575 61.300 -0.139 0.000 1.445 190 I CB -0.517 37.392 38.000 -0.150 0.000 1.086 190 I HN 0.103 nan 8.210 nan 0.000 0.433 191 K N 1.320 121.543 120.400 -0.296 0.000 2.076 191 K HA 0.022 4.342 4.320 -0.000 0.000 0.204 191 K C 2.172 178.618 176.600 -0.257 0.000 1.051 191 K CA 1.623 57.748 56.287 -0.270 0.000 0.949 191 K CB -0.738 31.526 32.500 -0.394 0.000 0.726 191 K HN 0.349 nan 8.250 nan 0.000 0.443 192 T N 2.054 116.375 114.554 -0.388 0.000 2.708 192 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 192 T C 1.650 176.225 174.700 -0.209 0.000 1.037 192 T CA 0.964 62.840 62.100 -0.372 0.000 1.146 192 T CB -0.079 68.419 68.868 -0.616 0.000 0.865 192 T HN -0.045 nan 8.240 nan 0.000 0.435 193 L N 0.483 121.605 121.223 -0.169 0.000 2.554 193 L HA 0.326 4.666 4.340 -0.000 0.000 0.226 193 L C 1.826 178.665 176.870 -0.050 0.000 1.137 193 L CA 0.628 55.414 54.840 -0.090 0.000 0.863 193 L CB -1.034 40.985 42.059 -0.066 0.000 0.985 193 L HN 0.483 nan 8.230 nan 0.000 0.451 194 G N 0.213 108.978 108.800 -0.059 0.000 2.221 194 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.265 194 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.265 194 G C 0.393 175.295 174.900 0.004 0.000 1.041 194 G CA 0.078 45.158 45.100 -0.032 0.000 0.807 194 G HN 0.316 nan 8.290 nan 0.000 0.502 195 I N -0.017 120.574 120.570 0.035 0.000 2.556 195 I HA 0.193 4.363 4.170 -0.000 0.000 0.284 195 I C 0.898 177.051 176.117 0.059 0.000 1.114 195 I CA -0.420 60.935 61.300 0.092 0.000 1.418 195 I CB 0.868 38.966 38.000 0.163 0.000 1.394 195 I HN 0.062 nan 8.210 nan 0.000 0.552 196 K N 7.286 127.648 120.400 -0.063 0.000 2.298 196 K HA 0.256 4.576 4.320 -0.000 0.000 0.280 196 K C -1.147 175.420 176.600 -0.056 0.000 1.032 196 K CA 0.157 56.247 56.287 -0.329 0.000 0.958 196 K CB 0.389 32.402 32.500 -0.812 0.000 0.978 196 K HN 0.430 nan 8.250 nan 0.000 0.472 197 Y N 1.024 121.242 120.300 -0.136 0.000 2.609 197 Y HA 0.611 5.161 4.550 -0.000 0.000 0.336 197 Y C -1.637 174.166 175.900 -0.161 0.000 1.129 197 Y CA -1.704 56.424 58.100 0.047 0.000 1.040 197 Y CB 0.906 39.410 38.460 0.074 0.000 1.310 197 Y HN 0.304 nan 8.280 nan 0.000 0.460 198 F N 2.179 122.274 119.950 0.242 0.000 2.676 198 F HA 0.540 5.066 4.527 -0.001 0.000 0.371 198 F C 0.256 176.158 175.800 0.170 0.000 1.141 198 F CA -0.768 57.316 58.000 0.140 0.000 1.133 198 F CB 1.501 40.523 39.000 0.036 0.000 1.376 198 F HN 0.714 nan 8.300 nan 0.000 0.491 199 S N 2.206 118.084 115.700 0.296 0.000 2.624 199 S HA 0.213 4.683 4.470 -0.000 0.000 0.263 199 S C 1.492 176.163 174.600 0.119 0.000 1.287 199 S CA -0.799 57.487 58.200 0.143 0.000 0.990 199 S CB 0.807 64.043 63.200 0.060 0.000 0.950 199 S HN 0.480 nan 8.310 nan 0.000 0.561 200 M N 1.417 121.056 119.600 0.065 0.000 2.260 200 M HA -0.103 4.377 4.480 -0.000 0.000 0.261 200 M C 2.477 178.812 176.300 0.058 0.000 1.066 200 M CA 2.175 57.510 55.300 0.057 0.000 1.082 200 M CB -2.423 30.196 32.600 0.032 0.000 1.388 200 M HN 1.045 nan 8.290 nan 0.000 0.419 201 T N -1.691 112.894 114.554 0.052 0.000 2.867 201 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 201 T C 1.600 176.334 174.700 0.056 0.000 1.057 201 T CA 1.488 63.614 62.100 0.043 0.000 1.136 201 T CB 0.030 68.916 68.868 0.029 0.000 0.874 201 T HN 0.264 nan 8.240 nan 0.000 0.466 202 E N 0.748 120.998 120.200 0.084 0.000 2.107 202 E HA 0.060 4.410 4.350 -0.000 0.000 0.191 202 E C 2.344 179.022 176.600 0.131 0.000 0.982 202 E CA 0.741 57.200 56.400 0.098 0.000 0.809 202 E CB -0.493 29.268 29.700 0.101 0.000 0.756 202 E HN 0.416 nan 8.360 nan 0.000 0.459 203 V N 1.567 121.559 119.914 0.130 0.000 2.427 203 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 203 V C 1.488 177.612 176.094 0.050 0.000 1.051 203 V CA 1.845 64.198 62.300 0.087 0.000 1.048 203 V CB -0.418 31.447 31.823 0.070 0.000 0.666 203 V HN 0.225 nan 8.190 nan 0.000 0.456 204 D N 0.022 120.450 120.400 0.047 0.000 2.097 204 D HA -0.165 4.474 4.640 -0.000 0.000 0.197 204 D C 2.173 178.488 176.300 0.025 0.000 0.984 204 D CA 1.451 55.469 54.000 0.030 0.000 0.826 204 D CB -0.146 40.670 40.800 0.027 0.000 0.973 204 D HN 0.426 nan 8.370 nan 0.000 0.460 205 K N 0.534 120.952 120.400 0.031 0.000 2.025 205 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 205 K C 2.215 178.831 176.600 0.026 0.000 1.049 205 K CA 0.844 57.146 56.287 0.025 0.000 0.933 205 K CB -0.036 32.478 32.500 0.024 0.000 0.714 205 K HN 0.099 nan 8.250 nan 0.000 0.438 206 L N -0.469 120.779 121.223 0.042 0.000 2.202 206 L HA 0.190 4.530 4.340 -0.000 0.000 0.205 206 L C 0.784 177.660 176.870 0.010 0.000 1.083 206 L CA 0.369 55.232 54.840 0.039 0.000 0.790 206 L CB -0.117 41.992 42.059 0.082 0.000 0.942 206 L HN 0.507 nan 8.230 nan 0.000 0.452 207 G N 0.080 108.879 108.800 -0.002 0.000 2.911 207 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.686 207 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.686 207 G C -0.015 174.843 174.900 -0.071 0.000 1.136 207 G CA -0.339 44.734 45.100 -0.045 0.000 0.764 207 G HN -0.025 nan 8.290 nan 0.000 0.626 208 I N 2.416 122.916 120.570 -0.116 0.000 2.315 208 I HA -0.026 4.144 4.170 -0.000 0.000 0.251 208 I C 2.572 178.616 176.117 -0.122 0.000 1.125 208 I CA 3.199 64.427 61.300 -0.120 0.000 1.392 208 I CB -0.609 37.312 38.000 -0.131 0.000 1.065 208 I HN 0.961 nan 8.210 nan 0.000 0.424 209 G N -0.145 108.511 108.800 -0.240 0.000 2.459 209 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.217 209 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.217 209 G C 1.751 176.669 174.900 0.029 0.000 1.183 209 G CA 1.106 46.144 45.100 -0.103 0.000 0.776 209 G HN 0.333 nan 8.290 nan 0.000 0.552 210 K N 0.259 120.652 120.400 -0.011 0.000 2.148 210 K HA 0.067 4.387 4.320 -0.000 0.000 0.204 210 K C 2.508 179.089 176.600 -0.031 0.000 1.050 210 K CA 0.876 57.169 56.287 0.010 0.000 0.942 210 K CB -0.625 31.889 32.500 0.024 0.000 0.724 210 K HN 0.179 nan 8.250 nan 0.000 0.446 211 V N 0.792 120.647 119.914 -0.097 0.000 2.287 211 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 211 V C 2.313 178.108 176.094 -0.497 0.000 1.053 211 V CA 1.815 63.906 62.300 -0.349 0.000 1.027 211 V CB -0.444 31.157 31.823 -0.370 0.000 0.646 211 V HN 0.342 nan 8.190 nan 0.000 0.447 212 M N -0.706 118.705 119.600 -0.314 0.000 2.159 212 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 212 M C 2.118 178.173 176.300 -0.409 0.000 1.063 212 M CA 1.458 56.483 55.300 -0.458 0.000 1.110 212 M CB -1.293 31.164 32.600 -0.240 0.000 1.374 212 M HN 0.465 nan 8.290 nan 0.000 0.411 213 E N 0.326 120.467 120.200 -0.099 0.000 2.077 213 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 213 E C 1.863 178.490 176.600 0.046 0.000 0.989 213 E CA 1.300 57.732 56.400 0.054 0.000 0.800 213 E CB 0.140 29.886 29.700 0.077 0.000 0.746 213 E HN 0.545 nan 8.360 nan 0.000 0.452 214 E N -0.732 119.464 120.200 -0.007 0.000 2.107 214 E HA -0.129 4.220 4.350 -0.000 0.000 0.191 214 E C 2.174 178.831 176.600 0.094 0.000 0.982 214 E CA 1.436 57.889 56.400 0.089 0.000 0.809 214 E CB 0.025 29.848 29.700 0.204 0.000 0.756 214 E HN 0.363 nan 8.360 nan 0.000 0.459 215 T N -1.064 113.409 114.554 -0.134 0.000 2.915 215 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 215 T C 1.558 176.312 174.700 0.090 0.000 1.071 215 T CA 0.708 62.770 62.100 -0.064 0.000 1.132 215 T CB -0.240 68.435 68.868 -0.322 0.000 0.878 215 T HN -0.035 nan 8.240 nan 0.000 0.479 216 F N 2.656 122.647 119.950 0.069 0.000 2.187 216 F HA 0.152 4.679 4.527 0.000 0.000 0.295 216 F C 3.039 178.881 175.800 0.070 0.000 1.091 216 F CA 0.475 58.507 58.000 0.054 0.000 1.308 216 F CB -1.009 38.001 39.000 0.016 0.000 1.030 216 F HN 0.368 nan 8.300 nan 0.000 0.487 217 S N -1.052 114.812 115.700 0.273 0.000 2.453 217 S HA -0.226 4.244 4.470 -0.000 0.000 0.231 217 S C 1.950 176.665 174.600 0.190 0.000 1.005 217 S CA 0.767 59.079 58.200 0.187 0.000 0.949 217 S CB -1.215 62.077 63.200 0.153 0.000 0.774 217 S HN 0.460 nan 8.310 nan 0.000 0.510 218 Y N 2.030 122.390 120.300 0.101 0.000 2.206 218 Y HA 0.261 4.811 4.550 0.000 0.000 0.292 218 Y C 1.874 177.818 175.900 0.074 0.000 1.123 218 Y CA 1.113 59.261 58.100 0.079 0.000 1.142 218 Y CB -0.261 38.252 38.460 0.089 0.000 1.006 218 Y HN 0.190 nan 8.280 nan 0.000 0.518 219 L N -0.521 120.771 121.223 0.115 0.000 2.270 219 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 219 L C 1.401 178.274 176.870 0.005 0.000 1.104 219 L CA 0.672 55.517 54.840 0.008 0.000 0.804 219 L CB -0.068 42.090 42.059 0.165 0.000 0.937 219 L HN 0.243 nan 8.230 nan 0.000 0.450 220 L N -1.725 119.534 121.223 0.060 0.000 2.858 220 L HA 0.284 4.624 4.340 -0.000 0.000 0.251 220 L C 2.290 179.164 176.870 0.007 0.000 1.149 220 L CA 0.116 54.969 54.840 0.022 0.000 0.955 220 L CB -0.193 41.876 42.059 0.018 0.000 1.289 220 L HN 0.101 nan 8.230 nan 0.000 0.542 221 G N 0.949 109.759 108.800 0.018 0.000 2.513 221 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 221 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 221 G C 1.762 176.657 174.900 -0.008 0.000 1.160 221 G CA 0.828 45.937 45.100 0.014 0.000 0.767 221 G HN 0.248 nan 8.290 nan 0.000 0.571 222 R N -0.567 119.917 120.500 -0.027 0.000 2.048 222 R HA 0.145 4.485 4.340 -0.000 0.000 0.224 222 R C 0.281 176.566 176.300 -0.025 0.000 1.163 222 R CA 0.736 56.819 56.100 -0.028 0.000 0.956 222 R CB 0.027 30.303 30.300 -0.041 0.000 0.849 222 R HN 0.111 nan 8.270 nan 0.000 0.435 223 K N 1.444 121.826 120.400 -0.030 0.000 2.324 223 K HA 0.274 4.594 4.320 -0.000 0.000 0.253 223 K C -0.934 175.650 176.600 -0.026 0.000 0.932 223 K CA -0.892 55.380 56.287 -0.025 0.000 0.799 223 K CB 2.095 34.582 32.500 -0.023 0.000 1.154 223 K HN -0.251 nan 8.250 nan 0.000 0.425 224 K N 3.129 123.512 120.400 -0.028 0.000 2.297 224 K HA 0.224 4.544 4.320 -0.000 0.000 0.286 224 K C 0.227 176.809 176.600 -0.029 0.000 1.053 224 K CA -0.150 56.114 56.287 -0.037 0.000 0.940 224 K CB 0.635 33.107 32.500 -0.047 0.000 1.019 224 K HN 0.588 nan 8.250 nan 0.000 0.475 225 R N 2.075 122.557 120.500 -0.030 0.000 2.774 225 R HA 0.560 4.900 4.340 -0.000 0.000 0.272 225 R C -2.899 173.380 176.300 -0.035 0.000 1.000 225 R CA -2.290 53.795 56.100 -0.024 0.000 0.906 225 R CB 0.270 30.563 30.300 -0.011 0.000 1.227 225 R HN 0.230 nan 8.270 nan 0.000 0.468 226 P HA 0.108 nan 4.420 nan 0.000 0.266 226 P C -0.532 176.768 177.300 -0.001 0.000 1.195 226 P CA 0.231 63.288 63.100 -0.072 0.000 0.768 226 P CB 0.440 32.015 31.700 -0.208 0.000 0.838 227 I N 2.407 123.005 120.570 0.047 0.000 2.377 227 I HA 0.263 4.432 4.170 -0.000 0.000 0.293 227 I C 0.286 176.511 176.117 0.179 0.000 0.987 227 I CA -0.590 60.769 61.300 0.099 0.000 1.185 227 I CB 1.203 39.255 38.000 0.087 0.000 1.341 227 I HN 0.407 nan 8.210 nan 0.000 0.455 228 H N 6.372 125.515 119.070 0.121 0.000 2.595 228 H HA 0.445 5.001 4.556 -0.000 0.000 0.313 228 H C -1.219 174.193 175.328 0.139 0.000 1.023 228 H CA -0.735 55.426 56.048 0.190 0.000 1.218 228 H CB 1.241 31.112 29.762 0.182 0.000 1.403 228 H HN 0.420 nan 8.280 nan 0.000 0.477 229 L N 4.827 126.025 121.223 -0.043 0.000 2.255 229 L HA 0.372 4.712 4.340 -0.000 0.000 0.289 229 L C -0.605 176.274 176.870 0.015 0.000 1.046 229 L CA 0.061 54.922 54.840 0.036 0.000 0.816 229 L CB 1.076 43.146 42.059 0.018 0.000 1.197 229 L HN 0.539 nan 8.230 nan 0.000 0.427 230 S N 5.320 121.073 115.700 0.088 0.000 2.420 230 S HA 0.465 4.935 4.470 -0.000 0.000 0.313 230 S C -0.876 173.571 174.600 -0.255 0.000 1.079 230 S CA -0.390 57.778 58.200 -0.054 0.000 1.104 230 S CB -0.122 62.989 63.200 -0.149 0.000 0.969 230 S HN 0.445 nan 8.310 nan 0.000 0.471 231 F N 4.631 124.411 119.950 -0.283 0.000 2.361 231 F HA 0.368 4.895 4.527 -0.000 0.000 0.364 231 F C 0.023 175.634 175.800 -0.316 0.000 1.117 231 F CA -1.282 56.567 58.000 -0.251 0.000 1.071 231 F CB 0.982 39.887 39.000 -0.159 0.000 1.188 231 F HN 0.443 nan 8.300 nan 0.000 0.464 232 D N 5.069 125.385 120.400 -0.140 0.000 2.317 232 D HA 0.077 4.717 4.640 -0.000 0.000 0.234 232 D C 1.051 177.489 176.300 0.230 0.000 1.112 232 D CA 0.057 54.031 54.000 -0.044 0.000 0.840 232 D CB 1.789 42.613 40.800 0.039 0.000 1.078 232 D HN 0.442 nan 8.370 nan 0.000 0.486 233 V N 3.798 123.862 119.914 0.250 0.000 2.660 233 V HA -0.290 3.830 4.120 -0.000 0.000 0.257 233 V C 1.518 177.757 176.094 0.242 0.000 1.088 233 V CA 2.409 64.868 62.300 0.264 0.000 1.106 233 V CB -0.448 31.456 31.823 0.134 0.000 0.686 233 V HN 0.675 nan 8.190 nan 0.000 0.481 234 D N -0.595 119.930 120.400 0.208 0.000 2.363 234 D HA 0.024 4.664 4.640 -0.000 0.000 0.226 234 D C 1.820 178.211 176.300 0.151 0.000 1.020 234 D CA 0.915 55.030 54.000 0.192 0.000 0.892 234 D CB -0.454 40.490 40.800 0.240 0.000 0.900 234 D HN 0.361 nan 8.370 nan 0.000 0.531 235 G N -0.110 108.782 108.800 0.152 0.000 2.598 235 G HA2 0.071 4.030 3.960 -0.000 0.000 0.215 235 G HA3 0.071 4.030 3.960 -0.000 0.000 0.215 235 G C 0.650 175.626 174.900 0.126 0.000 1.131 235 G CA 0.005 45.148 45.100 0.072 0.000 0.785 235 G HN 0.270 nan 8.290 nan 0.000 0.539 236 L N -0.162 121.188 121.223 0.212 0.000 2.358 236 L HA 0.354 4.694 4.340 -0.000 0.000 0.268 236 L C -0.243 176.776 176.870 0.249 0.000 1.032 236 L CA -1.010 53.980 54.840 0.251 0.000 0.805 236 L CB 1.343 43.585 42.059 0.305 0.000 1.253 236 L HN -0.039 nan 8.230 nan 0.000 0.452 237 D N 0.827 121.423 120.400 0.326 0.000 2.443 237 D HA 0.056 4.696 4.640 -0.000 0.000 0.239 237 D C -1.718 174.662 176.300 0.134 0.000 1.136 237 D CA -0.926 53.200 54.000 0.209 0.000 0.879 237 D CB 1.262 42.185 40.800 0.205 0.000 1.195 237 D HN 0.188 nan 8.370 nan 0.000 0.443 238 P HA -0.157 nan 4.420 nan 0.000 0.220 238 P C 1.136 178.394 177.300 -0.069 0.000 1.144 238 P CA 0.501 63.612 63.100 0.017 0.000 0.800 238 P CB 0.238 31.943 31.700 0.010 0.000 0.772 239 V N -2.147 117.631 119.914 -0.227 0.000 2.759 239 V HA -0.179 3.941 4.120 -0.000 0.000 0.256 239 V C 1.550 177.331 176.094 -0.522 0.000 1.080 239 V CA 1.721 63.758 62.300 -0.438 0.000 1.101 239 V CB -0.968 30.443 31.823 -0.687 0.000 0.698 239 V HN 0.052 nan 8.190 nan 0.000 0.477 240 F N -0.243 119.746 119.950 0.066 0.000 2.553 240 F HA 0.140 4.666 4.527 -0.000 0.000 0.282 240 F C 1.538 177.389 175.800 0.085 0.000 1.089 240 F CA 0.807 58.859 58.000 0.087 0.000 1.411 240 F CB -0.225 38.868 39.000 0.155 0.000 1.125 240 F HN 0.139 nan 8.300 nan 0.000 0.610 241 T N -1.548 113.144 114.554 0.230 0.000 3.514 241 T HA 0.271 4.621 4.350 -0.000 0.000 0.259 241 T C -2.016 172.747 174.700 0.106 0.000 1.466 241 T CA -1.623 60.575 62.100 0.162 0.000 1.562 241 T CB 0.687 69.665 68.868 0.183 0.000 0.924 241 T HN -0.107 nan 8.240 nan 0.000 0.678 242 P HA 0.037 nan 4.420 nan 0.000 0.218 242 P C 0.858 178.188 177.300 0.051 0.000 1.149 242 P CA 0.522 63.648 63.100 0.044 0.000 0.817 242 P CB -0.070 31.639 31.700 0.016 0.000 0.785 243 A N 0.766 123.617 122.820 0.053 0.000 3.048 243 A HA 0.357 4.677 4.320 -0.000 0.000 0.264 243 A C 0.196 177.816 177.584 0.060 0.000 1.796 243 A CA 0.187 52.253 52.037 0.048 0.000 1.445 243 A CB -1.297 17.728 19.000 0.040 0.000 1.074 243 A HN 0.225 nan 8.150 nan 0.000 0.621 244 T N -2.142 112.455 114.554 0.071 0.000 2.901 244 T HA 0.561 4.911 4.350 -0.000 0.000 0.293 244 T C 1.262 176.011 174.700 0.082 0.000 1.084 244 T CA -0.042 62.111 62.100 0.087 0.000 1.008 244 T CB 1.676 70.617 68.868 0.122 0.000 1.170 244 T HN 0.300 nan 8.240 nan 0.000 0.509 245 G N 0.198 109.050 108.800 0.087 0.000 2.464 245 G HA2 0.145 4.105 3.960 -0.000 0.000 0.217 245 G HA3 0.145 4.105 3.960 -0.000 0.000 0.217 245 G C 0.457 175.417 174.900 0.100 0.000 1.138 245 G CA 0.258 45.400 45.100 0.069 0.000 0.793 245 G HN 0.698 nan 8.290 nan 0.000 0.539 246 T N 2.922 117.568 114.554 0.154 0.000 3.427 246 T HA 0.364 4.714 4.350 -0.000 0.000 0.306 246 T C -2.784 172.059 174.700 0.237 0.000 1.733 246 T CA -0.986 61.230 62.100 0.194 0.000 1.599 246 T CB 1.883 70.866 68.868 0.191 0.000 0.964 246 T HN 0.079 nan 8.240 nan 0.000 0.701 247 P HA 0.374 nan 4.420 nan 0.000 0.276 247 P C -0.761 176.600 177.300 0.102 0.000 1.235 247 P CA -0.303 62.871 63.100 0.122 0.000 0.772 247 P CB 1.318 33.067 31.700 0.083 0.000 0.871 248 V N 4.354 124.312 119.914 0.074 0.000 2.483 248 V HA 0.168 4.287 4.120 -0.000 0.000 0.297 248 V C 0.778 176.887 176.094 0.024 0.000 1.027 248 V CA -1.002 61.320 62.300 0.036 0.000 0.855 248 V CB 1.794 33.608 31.823 -0.016 0.000 0.995 248 V HN 0.493 nan 8.190 nan 0.000 0.424 249 V N 1.979 121.905 119.914 0.020 0.000 2.999 249 V HA 0.722 4.842 4.120 -0.000 0.000 0.307 249 V C 1.157 177.261 176.094 0.017 0.000 1.084 249 V CA 0.634 62.944 62.300 0.016 0.000 1.155 249 V CB 0.486 32.313 31.823 0.007 0.000 0.975 249 V HN 1.902 nan 8.190 nan 0.000 0.490 250 G N 1.738 110.555 108.800 0.028 0.000 2.204 250 G HA2 0.038 3.998 3.960 -0.000 0.000 0.244 250 G HA3 0.038 3.998 3.960 -0.000 0.000 0.244 250 G C 0.358 175.289 174.900 0.052 0.000 1.062 250 G CA 0.187 45.309 45.100 0.037 0.000 0.798 250 G HN 1.767 nan 8.290 nan 0.000 0.496 251 G N -1.219 107.628 108.800 0.080 0.000 2.606 251 G HA2 0.699 4.659 3.960 -0.000 0.000 0.262 251 G HA3 0.699 4.659 3.960 -0.000 0.000 0.262 251 G C 0.465 175.443 174.900 0.131 0.000 1.394 251 G CA -1.152 44.004 45.100 0.093 0.000 1.044 251 G HN 0.670 nan 8.290 nan 0.000 0.553 252 L N 1.074 122.373 121.223 0.127 0.000 2.453 252 L HA 0.215 4.555 4.340 -0.000 0.000 0.272 252 L C 1.258 178.218 176.870 0.149 0.000 1.182 252 L CA -0.377 54.532 54.840 0.114 0.000 0.858 252 L CB 0.914 43.028 42.059 0.092 0.000 1.120 252 L HN 0.616 nan 8.230 nan 0.000 0.474 253 S N 1.673 117.416 115.700 0.071 0.000 2.632 253 S HA 0.049 4.519 4.470 -0.000 0.000 0.267 253 S C 0.818 175.182 174.600 -0.394 0.000 1.276 253 S CA -0.510 57.646 58.200 -0.074 0.000 0.998 253 S CB 0.604 63.805 63.200 0.000 0.000 0.953 253 S HN 0.580 nan 8.310 nan 0.000 0.547 254 Y N 1.747 121.326 120.300 -1.201 0.000 2.207 254 Y HA -0.159 4.390 4.550 -0.000 0.000 0.287 254 Y C 2.497 178.190 175.900 -0.345 0.000 1.156 254 Y CA 1.858 59.470 58.100 -0.812 0.000 1.182 254 Y CB -0.193 37.718 38.460 -0.916 0.000 0.979 254 Y HN 0.695 nan 8.280 nan 0.000 0.521 255 R N 0.091 120.503 120.500 -0.147 0.000 2.075 255 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 255 R C 2.198 178.466 176.300 -0.052 0.000 1.126 255 R CA 1.851 57.914 56.100 -0.061 0.000 0.963 255 R CB -0.267 30.030 30.300 -0.004 0.000 0.858 255 R HN 0.470 nan 8.270 nan 0.000 0.435 256 E N -0.472 119.698 120.200 -0.051 0.000 2.106 256 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 256 E C 2.054 178.681 176.600 0.044 0.000 0.984 256 E CA 1.034 57.441 56.400 0.012 0.000 0.806 256 E CB -0.138 29.563 29.700 0.001 0.000 0.750 256 E HN 0.486 nan 8.360 nan 0.000 0.458 257 G N 1.439 110.222 108.800 -0.028 0.000 2.433 257 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 257 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 257 G C 1.571 176.434 174.900 -0.062 0.000 1.186 257 G CA 0.447 45.557 45.100 0.018 0.000 0.779 257 G HN 0.090 nan 8.290 nan 0.000 0.543 258 L N -0.940 120.158 121.223 -0.209 0.000 2.131 258 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 258 L C 2.588 179.421 176.870 -0.062 0.000 1.092 258 L CA 1.031 55.750 54.840 -0.201 0.000 0.759 258 L CB -0.406 41.489 42.059 -0.273 0.000 0.903 258 L HN 0.306 nan 8.230 nan 0.000 0.435 259 Y N 0.688 120.932 120.300 -0.094 0.000 2.224 259 Y HA -0.236 4.314 4.550 0.001 0.000 0.289 259 Y C 2.344 178.232 175.900 -0.021 0.000 1.146 259 Y CA 1.385 59.458 58.100 -0.046 0.000 1.182 259 Y CB -0.065 38.370 38.460 -0.041 0.000 0.983 259 Y HN 0.020 nan 8.280 nan 0.000 0.524 260 I N -0.479 120.111 120.570 0.034 0.000 2.142 260 I HA -0.351 3.819 4.170 -0.000 0.000 0.240 260 I C 2.395 178.488 176.117 -0.040 0.000 1.078 260 I CA 2.015 63.307 61.300 -0.013 0.000 1.343 260 I CB -0.839 37.199 38.000 0.062 0.000 1.046 260 I HN 0.298 nan 8.210 nan 0.000 0.405 261 T N -1.297 113.240 114.554 -0.029 0.000 2.759 261 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 261 T C 1.600 176.257 174.700 -0.072 0.000 1.042 261 T CA 1.383 63.444 62.100 -0.065 0.000 1.140 261 T CB -0.534 68.249 68.868 -0.142 0.000 0.864 261 T HN 0.425 nan 8.240 nan 0.000 0.455 262 E N 0.746 120.878 120.200 -0.113 0.000 2.106 262 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 262 E C 2.538 179.105 176.600 -0.055 0.000 0.984 262 E CA 0.888 57.236 56.400 -0.087 0.000 0.806 262 E CB -0.029 29.585 29.700 -0.144 0.000 0.750 262 E HN 0.461 nan 8.360 nan 0.000 0.458 263 E N 0.662 120.767 120.200 -0.158 0.000 2.106 263 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 263 E C 2.145 178.807 176.600 0.102 0.000 0.984 263 E CA 0.629 57.002 56.400 -0.044 0.000 0.806 263 E CB -0.078 29.596 29.700 -0.042 0.000 0.750 263 E HN 0.337 nan 8.360 nan 0.000 0.458 264 I N 0.456 121.112 120.570 0.143 0.000 2.286 264 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 264 I C 2.468 178.575 176.117 -0.015 0.000 1.115 264 I CA 1.009 62.386 61.300 0.127 0.000 1.392 264 I CB -0.306 37.758 38.000 0.106 0.000 1.065 264 I HN 0.088 nan 8.210 nan 0.000 0.418 265 Y N 2.228 122.465 120.300 -0.106 0.000 2.128 265 Y HA -0.280 4.270 4.550 -0.000 0.000 0.284 265 Y C 2.359 178.211 175.900 -0.079 0.000 1.154 265 Y CA 1.659 59.693 58.100 -0.110 0.000 1.149 265 Y CB -0.325 38.065 38.460 -0.116 0.000 0.976 265 Y HN -0.037 nan 8.280 nan 0.000 0.505 266 K N -0.441 119.828 120.400 -0.218 0.000 2.281 266 K HA -0.153 4.167 4.320 -0.000 0.000 0.203 266 K C 2.009 178.416 176.600 -0.323 0.000 1.046 266 K CA 1.655 57.773 56.287 -0.281 0.000 0.938 266 K CB -0.350 32.090 32.500 -0.101 0.000 0.737 266 K HN 0.614 nan 8.250 nan 0.000 0.458 267 T N -2.944 111.404 114.554 -0.344 0.000 2.995 267 T HA 0.013 4.363 4.350 -0.000 0.000 0.269 267 T C 1.633 176.162 174.700 -0.286 0.000 1.091 267 T CA 0.904 62.778 62.100 -0.377 0.000 1.128 267 T CB -0.153 68.420 68.868 -0.491 0.000 0.891 267 T HN 0.348 nan 8.240 nan 0.000 0.492 268 G N 1.197 109.818 108.800 -0.299 0.000 2.189 268 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.267 268 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.267 268 G C 0.590 175.408 174.900 -0.137 0.000 0.975 268 G CA 0.489 45.448 45.100 -0.234 0.000 0.644 268 G HN 0.598 nan 8.290 nan 0.000 0.537 269 L N -0.238 120.902 121.223 -0.138 0.000 2.667 269 L HA 0.429 4.769 4.340 -0.000 0.000 0.232 269 L C 1.191 178.036 176.870 -0.040 0.000 1.138 269 L CA -0.612 54.176 54.840 -0.087 0.000 0.921 269 L CB 0.276 42.273 42.059 -0.102 0.000 1.180 269 L HN 0.258 nan 8.230 nan 0.000 0.487 270 L N -0.461 120.743 121.223 -0.031 0.000 2.534 270 L HA -0.026 4.314 4.340 -0.000 0.000 0.271 270 L C 1.087 177.986 176.870 0.049 0.000 1.178 270 L CA 0.908 55.749 54.840 0.001 0.000 0.907 270 L CB 1.131 43.162 42.059 -0.047 0.000 1.164 270 L HN -0.030 nan 8.230 nan 0.000 0.482 271 S N 2.438 118.180 115.700 0.071 0.000 2.665 271 S HA 0.482 4.952 4.470 -0.000 0.000 0.240 271 S C 0.400 174.983 174.600 -0.029 0.000 1.081 271 S CA 0.310 58.551 58.200 0.068 0.000 0.887 271 S CB 0.132 63.423 63.200 0.152 0.000 0.805 271 S HN 0.868 nan 8.310 nan 0.000 0.486 272 G N 1.070 109.875 108.800 0.009 0.000 2.620 272 G HA2 0.652 4.612 3.960 -0.000 0.000 0.301 272 G HA3 0.652 4.612 3.960 -0.000 0.000 0.301 272 G C -2.039 172.636 174.900 -0.375 0.000 1.347 272 G CA -0.399 44.581 45.100 -0.201 0.000 0.971 272 G HN 0.315 nan 8.290 nan 0.000 0.488 273 L N 1.319 122.373 121.223 -0.282 0.000 2.445 273 L HA 0.548 4.888 4.340 -0.000 0.000 0.262 273 L C -1.629 175.185 176.870 -0.092 0.000 0.974 273 L CA -0.852 53.867 54.840 -0.201 0.000 0.822 273 L CB 2.584 44.596 42.059 -0.078 0.000 1.339 273 L HN 0.442 nan 8.230 nan 0.000 0.409 274 D N 5.455 125.827 120.400 -0.046 0.000 2.629 274 D HA 0.424 5.064 4.640 -0.000 0.000 0.250 274 D C -0.481 175.810 176.300 -0.015 0.000 1.126 274 D CA -0.245 53.760 54.000 0.008 0.000 0.852 274 D CB 2.933 43.758 40.800 0.042 0.000 1.335 274 D HN 0.215 nan 8.370 nan 0.000 0.518 275 I N 3.390 123.949 120.570 -0.018 0.000 2.460 275 I HA 0.234 4.404 4.170 -0.000 0.000 0.277 275 I C 0.001 176.098 176.117 -0.032 0.000 1.057 275 I CA -0.341 60.937 61.300 -0.036 0.000 1.179 275 I CB 0.310 38.280 38.000 -0.050 0.000 1.329 275 I HN 0.177 nan 8.210 nan 0.000 0.478 276 M N 4.252 123.805 119.600 -0.078 0.000 2.654 276 M HA 0.432 4.912 4.480 -0.000 0.000 0.310 276 M C 0.844 177.130 176.300 -0.024 0.000 1.211 276 M CA -0.301 54.945 55.300 -0.090 0.000 0.947 276 M CB 1.036 33.457 32.600 -0.299 0.000 1.647 276 M HN 0.321 nan 8.290 nan 0.000 0.481 277 E N -1.177 119.041 120.200 0.030 0.000 3.286 277 E HA -0.125 4.225 4.350 -0.000 0.000 0.292 277 E C -0.811 175.831 176.600 0.070 0.000 0.928 277 E CA 0.298 56.745 56.400 0.077 0.000 0.982 277 E CB -2.177 27.593 29.700 0.116 0.000 1.500 277 E HN 0.513 nan 8.360 nan 0.000 0.441 278 V N 2.276 122.221 119.914 0.052 0.000 2.415 278 V HA 0.129 4.248 4.120 -0.000 0.000 0.267 278 V C 0.730 176.850 176.094 0.043 0.000 1.042 278 V CA -0.092 62.237 62.300 0.048 0.000 1.000 278 V CB 0.995 32.838 31.823 0.035 0.000 1.015 278 V HN 0.139 nan 8.190 nan 0.000 0.478 279 N N 7.573 126.298 118.700 0.042 0.000 2.626 279 N HA 0.350 5.090 4.740 -0.000 0.000 0.242 279 N C -1.936 173.590 175.510 0.027 0.000 1.005 279 N CA -2.063 51.006 53.050 0.031 0.000 0.905 279 N CB 2.265 40.769 38.487 0.027 0.000 1.128 279 N HN 0.172 nan 8.380 nan 0.000 0.512 280 P HA -0.143 nan 4.420 nan 0.000 0.217 280 P C 1.093 178.402 177.300 0.016 0.000 1.148 280 P CA 1.680 64.792 63.100 0.020 0.000 0.834 280 P CB 0.165 31.876 31.700 0.019 0.000 0.783 281 T N -4.364 110.197 114.554 0.013 0.000 3.148 281 T HA 0.056 4.406 4.350 -0.000 0.000 0.253 281 T C 1.330 176.036 174.700 0.009 0.000 1.134 281 T CA 0.457 62.562 62.100 0.009 0.000 1.051 281 T CB -0.879 67.992 68.868 0.004 0.000 0.959 281 T HN 0.066 nan 8.240 nan 0.000 0.525 282 L N 0.893 122.125 121.223 0.014 0.000 2.607 282 L HA 0.387 4.727 4.340 -0.000 0.000 0.228 282 L C 1.465 178.345 176.870 0.017 0.000 1.123 282 L CA -0.492 54.358 54.840 0.016 0.000 0.890 282 L CB -0.233 41.840 42.059 0.022 0.000 1.103 282 L HN 0.355 nan 8.230 nan 0.000 0.468 283 G N 0.067 108.877 108.800 0.016 0.000 2.364 283 G HA2 0.111 4.071 3.960 -0.000 0.000 0.267 283 G HA3 0.111 4.071 3.960 -0.000 0.000 0.267 283 G C 0.581 175.486 174.900 0.009 0.000 1.233 283 G CA -0.322 44.787 45.100 0.015 0.000 0.885 283 G HN 0.154 nan 8.290 nan 0.000 0.490 284 K N 0.164 120.569 120.400 0.007 0.000 2.432 284 K HA 0.040 4.360 4.320 -0.000 0.000 0.196 284 K C 0.964 177.565 176.600 0.002 0.000 1.038 284 K CA 1.021 57.311 56.287 0.004 0.000 0.986 284 K CB 0.143 32.644 32.500 0.002 0.000 0.782 284 K HN 0.700 nan 8.250 nan 0.000 0.485 285 T N -4.662 109.894 114.554 0.002 0.000 2.889 285 T HA 0.223 4.573 4.350 -0.000 0.000 0.315 285 T C -2.669 172.033 174.700 0.003 0.000 1.291 285 T CA -1.739 60.362 62.100 0.001 0.000 1.028 285 T CB 1.941 70.808 68.868 -0.002 0.000 1.235 285 T HN -0.349 nan 8.240 nan 0.000 0.491 286 P HA -0.142 nan 4.420 nan 0.000 0.216 286 P C 1.460 178.763 177.300 0.006 0.000 1.150 286 P CA 1.446 64.549 63.100 0.005 0.000 0.843 286 P CB 0.164 31.866 31.700 0.004 0.000 0.787 287 E N 0.698 120.899 120.200 0.003 0.000 2.110 287 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 287 E C 1.712 178.316 176.600 0.006 0.000 0.988 287 E CA 1.604 58.005 56.400 0.002 0.000 0.804 287 E CB -0.969 28.729 29.700 -0.003 0.000 0.745 287 E HN 0.284 nan 8.360 nan 0.000 0.458 288 E N 0.016 120.219 120.200 0.006 0.000 2.106 288 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 288 E C 2.180 178.793 176.600 0.021 0.000 0.984 288 E CA 1.308 57.714 56.400 0.010 0.000 0.806 288 E CB 0.047 29.751 29.700 0.007 0.000 0.750 288 E HN 0.217 nan 8.360 nan 0.000 0.458 289 V N 1.151 121.076 119.914 0.018 0.000 2.358 289 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 289 V C 2.329 178.438 176.094 0.025 0.000 1.047 289 V CA 1.974 64.287 62.300 0.022 0.000 1.035 289 V CB -0.609 31.225 31.823 0.017 0.000 0.658 289 V HN 0.291 nan 8.190 nan 0.000 0.452 290 T N -0.513 114.053 114.554 0.020 0.000 2.746 290 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 290 T C 2.071 176.788 174.700 0.028 0.000 1.039 290 T CA 1.705 63.816 62.100 0.020 0.000 1.142 290 T CB -0.239 68.637 68.868 0.012 0.000 0.866 290 T HN 0.331 nan 8.240 nan 0.000 0.444 291 R N 0.372 120.890 120.500 0.031 0.000 2.080 291 R HA -0.134 4.206 4.340 -0.000 0.000 0.236 291 R C 2.595 178.941 176.300 0.077 0.000 1.137 291 R CA 1.960 58.088 56.100 0.048 0.000 0.943 291 R CB -0.624 29.701 30.300 0.042 0.000 0.846 291 R HN 0.352 nan 8.270 nan 0.000 0.431 292 T N 0.462 115.057 114.554 0.070 0.000 2.652 292 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 292 T C 1.914 176.650 174.700 0.061 0.000 1.039 292 T CA 1.665 63.812 62.100 0.078 0.000 1.153 292 T CB -0.370 68.536 68.868 0.063 0.000 0.863 292 T HN 0.034 nan 8.240 nan 0.000 0.428 293 V N 2.483 122.423 119.914 0.043 0.000 2.287 293 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 293 V C 2.500 178.612 176.094 0.030 0.000 1.053 293 V CA 1.760 64.077 62.300 0.028 0.000 1.027 293 V CB -0.782 31.055 31.823 0.023 0.000 0.646 293 V HN 0.417 nan 8.190 nan 0.000 0.447 294 N N 0.235 118.960 118.700 0.042 0.000 2.061 294 N HA -0.183 4.557 4.740 -0.000 0.000 0.193 294 N C 2.070 177.630 175.510 0.083 0.000 1.030 294 N CA 2.171 55.252 53.050 0.052 0.000 0.856 294 N CB -0.751 37.766 38.487 0.049 0.000 1.023 294 N HN 0.642 nan 8.380 nan 0.000 0.424 295 T N -1.058 113.571 114.554 0.126 0.000 2.951 295 T HA 0.141 4.490 4.350 -0.000 0.000 0.268 295 T C 1.832 176.520 174.700 -0.020 0.000 1.073 295 T CA 1.117 63.318 62.100 0.169 0.000 1.134 295 T CB -0.170 68.884 68.868 0.309 0.000 0.884 295 T HN 0.178 nan 8.240 nan 0.000 0.479 296 A N 0.887 123.687 122.820 -0.033 0.000 1.873 296 A HA 0.097 4.417 4.320 -0.000 0.000 0.215 296 A C 2.596 180.112 177.584 -0.113 0.000 1.186 296 A CA 1.660 53.629 52.037 -0.113 0.000 0.616 296 A CB -1.052 17.910 19.000 -0.063 0.000 0.823 296 A HN 0.433 nan 8.150 nan 0.000 0.442 297 V N -0.025 119.859 119.914 -0.051 0.000 2.343 297 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 297 V C 3.055 179.116 176.094 -0.055 0.000 1.051 297 V CA 1.956 64.233 62.300 -0.038 0.000 1.036 297 V CB -1.216 30.602 31.823 -0.009 0.000 0.654 297 V HN 0.617 nan 8.190 nan 0.000 0.451 298 A N -0.291 122.501 122.820 -0.048 0.000 1.933 298 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 298 A C 2.200 179.685 177.584 -0.165 0.000 1.175 298 A CA 1.806 53.804 52.037 -0.065 0.000 0.628 298 A CB -0.495 18.513 19.000 0.013 0.000 0.814 298 A HN 0.522 nan 8.150 nan 0.000 0.444 299 L N -0.907 120.170 121.223 -0.244 0.000 2.056 299 L HA -0.133 4.206 4.340 -0.000 0.000 0.207 299 L C 2.793 179.498 176.870 -0.276 0.000 1.078 299 L CA 1.648 56.284 54.840 -0.340 0.000 0.749 299 L CB -0.954 40.768 42.059 -0.561 0.000 0.901 299 L HN 0.334 nan 8.230 nan 0.000 0.433 300 T N 0.505 114.940 114.554 -0.199 0.000 2.674 300 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 300 T C 1.977 176.655 174.700 -0.037 0.000 1.039 300 T CA 1.279 63.316 62.100 -0.106 0.000 1.150 300 T CB -0.376 68.491 68.868 -0.002 0.000 0.864 300 T HN 0.178 nan 8.240 nan 0.000 0.427 301 L N 1.064 122.276 121.223 -0.019 0.000 2.129 301 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 301 L C 2.865 179.676 176.870 -0.099 0.000 1.087 301 L CA 1.118 55.957 54.840 -0.002 0.000 0.757 301 L CB -0.666 41.374 42.059 -0.031 0.000 0.896 301 L HN 0.302 nan 8.230 nan 0.000 0.434 302 S N -0.742 114.855 115.700 -0.170 0.000 2.355 302 S HA -0.193 4.277 4.470 -0.000 0.000 0.222 302 S C 2.139 176.566 174.600 -0.289 0.000 1.031 302 S CA 1.363 59.429 58.200 -0.223 0.000 0.993 302 S CB -0.310 62.764 63.200 -0.209 0.000 0.859 302 S HN 0.533 nan 8.310 nan 0.000 0.453 303 C N 0.844 119.921 119.300 -0.372 0.000 2.401 303 C HA -0.003 4.457 4.460 -0.000 0.000 0.286 303 C C 1.425 176.027 174.990 -0.647 0.000 1.332 303 C CA 0.441 59.139 59.018 -0.534 0.000 1.795 303 C CB -1.820 25.425 27.740 -0.824 0.000 1.922 303 C HN 0.625 nan 8.230 nan 0.000 0.520 304 F N 0.113 119.931 119.950 -0.221 0.000 2.750 304 F HA 0.419 4.946 4.527 0.000 0.000 0.297 304 F C 1.591 177.074 175.800 -0.528 0.000 1.138 304 F CA 0.451 58.247 58.000 -0.339 0.000 1.346 304 F CB -0.459 38.224 39.000 -0.528 0.000 0.965 304 F HN 0.270 nan 8.300 nan 0.000 0.514 305 G N -0.559 107.596 108.800 -1.076 0.000 2.259 305 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 305 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 305 G C 0.486 175.022 174.900 -0.608 0.000 1.001 305 G CA -0.153 44.082 45.100 -1.442 0.000 0.627 305 G HN 0.195 nan 8.290 nan 0.000 0.501 306 T N 3.047 117.397 114.554 -0.340 0.000 2.765 306 T HA 0.408 4.758 4.350 -0.000 0.000 0.284 306 T C 0.414 175.006 174.700 -0.180 0.000 0.946 306 T CA 0.688 62.674 62.100 -0.191 0.000 1.185 306 T CB 0.752 69.549 68.868 -0.117 0.000 0.887 306 T HN 0.411 nan 8.240 nan 0.000 0.532 307 K N 2.550 122.872 120.400 -0.131 0.000 2.118 307 K HA 0.372 4.692 4.320 -0.000 0.000 0.254 307 K C 1.242 177.818 176.600 -0.040 0.000 0.961 307 K CA -0.929 55.309 56.287 -0.082 0.000 0.876 307 K CB 1.504 33.972 32.500 -0.054 0.000 1.077 307 K HN 0.394 nan 8.250 nan 0.000 0.440 308 R N 1.187 121.676 120.500 -0.018 0.000 2.148 308 R HA -0.124 4.216 4.340 -0.000 0.000 0.223 308 R C 1.544 177.851 176.300 0.011 0.000 1.088 308 R CA 1.349 57.452 56.100 0.005 0.000 0.985 308 R CB 0.129 30.444 30.300 0.024 0.000 0.880 308 R HN 0.709 nan 8.270 nan 0.000 0.451 309 E N -0.058 120.150 120.200 0.012 0.000 2.418 309 E HA 0.061 4.411 4.350 -0.000 0.000 0.197 309 E C 0.467 177.074 176.600 0.012 0.000 1.026 309 E CA 0.462 56.873 56.400 0.018 0.000 0.862 309 E CB 0.246 29.962 29.700 0.027 0.000 0.799 309 E HN 0.201 nan 8.360 nan 0.000 0.518 310 G N 0.094 108.894 108.800 0.001 0.000 2.570 310 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.686 310 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.686 310 G C -1.467 173.430 174.900 -0.006 0.000 1.257 310 G CA -0.512 44.587 45.100 -0.003 0.000 0.846 310 G HN 0.242 nan 8.290 nan 0.000 0.627 311 N N 0.364 119.059 118.700 -0.010 0.000 2.229 311 N HA 0.739 5.479 4.740 -0.000 0.000 0.298 311 N C -0.499 175.026 175.510 0.024 0.000 1.114 311 N CA -0.899 52.135 53.050 -0.027 0.000 0.776 311 N CB 1.712 40.174 38.487 -0.043 0.000 1.501 311 N HN 0.864 nan 8.380 nan 0.000 0.474 312 H N -0.964 118.111 119.070 0.008 0.000 2.806 312 H HA 0.443 4.999 4.556 -0.000 0.000 0.367 312 H C -1.207 174.205 175.328 0.139 0.000 1.136 312 H CA -0.870 55.203 56.048 0.043 0.000 1.178 312 H CB 1.416 31.160 29.762 -0.029 0.000 1.718 312 H HN 0.315 nan 8.280 nan 0.000 0.540 313 K N 3.368 123.979 120.400 0.350 0.000 2.412 313 K HA 0.186 4.506 4.320 -0.000 0.000 0.281 313 K C -2.356 174.404 176.600 0.266 0.000 1.027 313 K CA -1.380 55.034 56.287 0.213 0.000 0.989 313 K CB 0.478 33.080 32.500 0.171 0.000 0.935 313 K HN 0.424 nan 8.250 nan 0.000 0.475 314 P HA 0.005 nan 4.420 nan 0.000 0.269 314 P C -0.804 176.555 177.300 0.098 0.000 1.209 314 P CA 0.224 63.402 63.100 0.131 0.000 0.776 314 P CB 0.603 32.335 31.700 0.054 0.000 0.876 315 E N -2.134 118.121 120.200 0.092 0.000 3.916 315 E HA -0.158 4.191 4.350 -0.000 0.000 0.331 315 E C -0.520 176.076 176.600 -0.005 0.000 0.729 315 E CA 1.104 57.526 56.400 0.037 0.000 1.222 315 E CB -1.945 27.765 29.700 0.017 0.000 1.633 315 E HN 0.472 nan 8.360 nan 0.000 0.437 316 T N 1.350 115.894 114.554 -0.018 0.000 2.738 316 T HA 0.259 4.609 4.350 -0.000 0.000 0.298 316 T C -0.481 174.093 174.700 -0.210 0.000 0.962 316 T CA -0.451 61.536 62.100 -0.188 0.000 0.972 316 T CB 1.010 69.647 68.868 -0.386 0.000 0.928 316 T HN 0.084 nan 8.240 nan 0.000 0.474 317 D N 1.947 122.250 120.400 -0.161 0.000 2.365 317 D HA 0.146 4.786 4.640 -0.000 0.000 0.237 317 D C 0.149 176.379 176.300 -0.117 0.000 1.190 317 D CA -0.322 53.630 54.000 -0.079 0.000 0.867 317 D CB 0.315 41.090 40.800 -0.042 0.000 1.050 317 D HN 0.518 nan 8.370 nan 0.000 0.491 318 Y N 2.598 122.873 120.300 -0.042 0.000 2.578 318 Y HA 0.136 4.686 4.550 0.000 0.000 0.297 318 Y C 0.557 176.440 175.900 -0.028 0.000 1.176 318 Y CA 0.147 58.228 58.100 -0.033 0.000 1.315 318 Y CB 0.026 38.459 38.460 -0.046 0.000 1.031 318 Y HN 0.295 nan 8.280 nan 0.000 0.524 319 L N 0.000 121.266 121.223 0.072 0.000 2.949 319 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 319 L CA 0.000 54.864 54.840 0.039 0.000 0.813 319 L CB 0.000 42.076 42.059 0.028 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502