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 3e8q_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTA 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 TKREGNHK 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 0.000 176.730 176.600 0.217 0.000 0.988 6 K CA 0.000 56.360 56.287 0.121 0.000 0.838 6 K CB 0.000 32.520 32.500 0.033 0.000 1.064 7 P HA 0.477 nan 4.420 nan 0.000 0.285 7 P C -0.680 176.679 177.300 0.099 0.000 1.280 7 P CA -0.591 62.588 63.100 0.133 0.000 0.862 7 P CB 1.119 32.860 31.700 0.069 0.000 1.153 8 I N 0.673 121.240 120.570 -0.005 0.000 2.740 8 I HA 0.498 4.669 4.170 0.001 0.000 0.303 8 I C -0.016 176.053 176.117 -0.080 0.000 1.044 8 I CA -0.930 60.292 61.300 -0.131 0.000 1.064 8 I CB 1.534 39.278 38.000 -0.427 0.000 1.249 8 I HN 0.481 nan 8.210 nan 0.000 0.433 9 E N 4.106 124.270 120.200 -0.060 0.000 2.432 9 E HA 0.433 4.783 4.350 0.001 0.000 0.272 9 E C -1.622 174.979 176.600 0.000 0.000 0.937 9 E CA -0.504 55.890 56.400 -0.010 0.000 0.812 9 E CB 1.024 30.746 29.700 0.038 0.000 1.377 9 E HN 0.342 nan 8.360 nan 0.000 0.399 10 I N 5.114 125.680 120.570 -0.008 0.000 2.533 10 I HA 0.166 4.336 4.170 0.001 0.000 0.284 10 I C -0.080 176.064 176.117 0.045 0.000 1.109 10 I CA 0.260 61.564 61.300 0.006 0.000 1.412 10 I CB 0.668 38.663 38.000 -0.009 0.000 1.396 10 I HN 0.597 nan 8.210 nan 0.000 0.543 11 I N 6.485 127.069 120.570 0.023 0.000 2.428 11 I HA 0.328 4.499 4.170 0.001 0.000 0.279 11 I C 0.809 176.928 176.117 0.004 0.000 1.040 11 I CA -0.542 60.747 61.300 -0.018 0.000 1.171 11 I CB 0.998 38.939 38.000 -0.098 0.000 1.312 11 I HN 0.677 nan 8.210 nan 0.000 0.470 12 G N 4.401 113.212 108.800 0.017 0.000 2.432 12 G HA2 0.418 4.378 3.960 0.001 0.000 0.239 12 G HA3 0.418 4.378 3.960 0.001 0.000 0.239 12 G C 0.082 175.011 174.900 0.049 0.000 1.291 12 G CA -0.116 45.002 45.100 0.030 0.000 0.863 12 G HN 0.775 nan 8.290 nan 0.000 0.560 13 A N 3.677 126.576 122.820 0.131 0.000 3.453 13 A HA 0.579 4.900 4.320 0.001 0.000 0.262 13 A C -1.943 175.878 177.584 0.395 0.000 1.026 13 A CA -0.813 51.413 52.037 0.314 0.000 0.938 13 A CB 1.301 20.483 19.000 0.303 0.000 1.246 13 A HN 0.488 nan 8.150 nan 0.000 0.546 14 P HA 0.060 nan 4.420 nan 0.000 0.249 14 P C -0.175 177.402 177.300 0.462 0.000 1.686 14 P CA 0.106 63.373 63.100 0.278 0.000 0.873 14 P CB -0.607 31.170 31.700 0.128 0.000 1.828 15 F N 0.965 121.168 119.950 0.422 0.000 2.399 15 F HA 0.359 4.887 4.527 0.001 0.000 0.313 15 F C 1.640 177.511 175.800 0.118 0.000 1.202 15 F CA 0.139 58.283 58.000 0.240 0.000 1.192 15 F CB 1.424 40.337 39.000 -0.144 0.000 1.256 15 F HN -0.049 nan 8.300 nan 0.000 0.558 16 S N 0.449 115.658 115.700 -0.818 0.000 2.786 16 S HA 0.076 4.547 4.470 0.001 0.000 0.269 16 S C 1.334 175.591 174.600 -0.572 0.000 1.040 16 S CA -0.063 57.849 58.200 -0.480 0.000 1.099 16 S CB -0.272 62.779 63.200 -0.248 0.000 0.936 16 S HN 0.518 nan 8.310 nan 0.000 0.450 17 K N 2.213 122.085 120.400 -0.879 0.000 2.455 17 K HA -0.045 4.276 4.320 0.001 0.000 0.200 17 K C 1.661 178.144 176.600 -0.194 0.000 1.045 17 K CA 1.320 57.338 56.287 -0.449 0.000 0.932 17 K CB -1.134 31.157 32.500 -0.348 0.000 0.754 17 K HN 0.505 nan 8.250 nan 0.000 0.486 18 G N 0.025 108.741 108.800 -0.141 0.000 2.469 18 G HA2 -0.252 3.708 3.960 0.001 0.000 0.220 18 G HA3 -0.252 3.708 3.960 0.001 0.000 0.220 18 G C 0.310 175.129 174.900 -0.134 0.000 1.136 18 G CA 1.197 46.323 45.100 0.043 0.000 0.759 18 G HN 0.449 nan 8.290 nan 0.000 0.562 19 Q N -1.576 118.068 119.800 -0.260 0.000 2.553 19 Q HA 0.559 4.900 4.340 0.001 0.000 0.293 19 Q C -2.383 173.485 176.000 -0.220 0.000 1.038 19 Q CA -1.954 53.592 55.803 -0.428 0.000 0.777 19 Q CB 0.702 28.913 28.738 -0.878 0.000 1.487 19 Q HN -0.080 nan 8.270 nan 0.000 0.426 20 P HA -0.149 nan 4.420 nan 0.000 0.210 20 P C -0.516 176.742 177.300 -0.070 0.000 1.185 20 P CA 1.106 64.151 63.100 -0.091 0.000 0.924 20 P CB 0.085 31.747 31.700 -0.064 0.000 0.786 21 R N -0.335 120.132 120.500 -0.055 0.000 2.802 21 R HA 0.323 4.664 4.340 0.001 0.000 0.264 21 R C 0.888 177.164 176.300 -0.039 0.000 0.996 21 R CA 0.946 57.028 56.100 -0.031 0.000 1.123 21 R CB -0.507 29.788 30.300 -0.008 0.000 0.996 21 R HN 0.242 nan 8.270 nan 0.000 0.444 22 G N -1.664 107.121 108.800 -0.025 0.000 2.569 22 G HA2 0.521 4.481 3.960 0.001 0.000 0.300 22 G HA3 0.521 4.481 3.960 0.001 0.000 0.300 22 G C 0.089 174.982 174.900 -0.011 0.000 1.269 22 G CA -0.345 44.738 45.100 -0.028 0.000 0.959 22 G HN 0.706 nan 8.290 nan 0.000 0.478 23 G N -1.738 107.057 108.800 -0.009 0.000 2.198 23 G HA2 -0.107 3.854 3.960 0.001 0.000 0.156 23 G HA3 -0.107 3.854 3.960 0.001 0.000 0.156 23 G C 0.869 175.778 174.900 0.015 0.000 1.012 23 G CA 0.652 45.755 45.100 0.005 0.000 0.692 23 G HN 1.442 nan 8.290 nan 0.000 0.492 24 V N 1.116 121.038 119.914 0.014 0.000 3.129 24 V HA 0.071 4.192 4.120 0.001 0.000 0.259 24 V C 2.446 178.571 176.094 0.051 0.000 1.116 24 V CA 1.835 64.156 62.300 0.034 0.000 1.127 24 V CB 0.045 31.892 31.823 0.040 0.000 0.742 24 V HN 0.597 nan 8.190 nan 0.000 0.474 25 E N 1.591 121.817 120.200 0.044 0.000 2.418 25 E HA -0.171 4.180 4.350 0.001 0.000 0.197 25 E C 1.535 178.169 176.600 0.057 0.000 1.026 25 E CA 0.758 57.203 56.400 0.074 0.000 0.862 25 E CB -0.253 29.490 29.700 0.070 0.000 0.799 25 E HN 0.581 nan 8.360 nan 0.000 0.518 26 K N 0.708 121.132 120.400 0.039 0.000 2.487 26 K HA 0.096 4.417 4.320 0.001 0.000 0.192 26 K C 1.914 178.532 176.600 0.030 0.000 1.027 26 K CA 0.457 56.761 56.287 0.029 0.000 1.054 26 K CB 0.147 32.659 32.500 0.020 0.000 0.824 26 K HN 0.237 nan 8.250 nan 0.000 0.510 27 G N 2.871 111.694 108.800 0.039 0.000 2.459 27 G HA2 -0.201 3.759 3.960 0.001 0.000 0.217 27 G HA3 -0.201 3.759 3.960 0.001 0.000 0.217 27 G C -1.021 173.897 174.900 0.030 0.000 1.183 27 G CA 0.597 45.718 45.100 0.035 0.000 0.776 27 G HN 0.202 nan 8.290 nan 0.000 0.552 28 P HA -0.004 nan 4.420 nan 0.000 0.219 28 P C 2.028 179.338 177.300 0.017 0.000 1.146 28 P CA 1.722 64.839 63.100 0.029 0.000 0.808 28 P CB -0.051 31.671 31.700 0.037 0.000 0.779 29 A N -0.110 122.720 122.820 0.017 0.000 1.872 29 A HA -0.021 4.299 4.320 0.001 0.000 0.214 29 A C 2.278 179.867 177.584 0.008 0.000 1.187 29 A CA 1.830 53.874 52.037 0.011 0.000 0.614 29 A CB -1.517 17.490 19.000 0.011 0.000 0.826 29 A HN 0.179 nan 8.150 nan 0.000 0.442 30 A N 0.028 122.854 122.820 0.011 0.000 1.845 30 A HA -0.039 4.281 4.320 0.001 0.000 0.215 30 A C 2.186 179.773 177.584 0.005 0.000 1.195 30 A CA 1.515 53.557 52.037 0.008 0.000 0.616 30 A CB -0.799 18.208 19.000 0.011 0.000 0.832 30 A HN 0.455 nan 8.150 nan 0.000 0.443 31 L N -1.027 120.199 121.223 0.004 0.000 1.990 31 L HA -0.252 4.088 4.340 0.001 0.000 0.213 31 L C 2.933 179.802 176.870 -0.003 0.000 1.072 31 L CA 1.870 56.709 54.840 -0.001 0.000 0.755 31 L CB -0.610 41.448 42.059 -0.003 0.000 0.889 31 L HN 0.357 nan 8.230 nan 0.000 0.432 32 R N 0.228 120.727 120.500 -0.001 0.000 2.081 32 R HA -0.203 4.138 4.340 0.001 0.000 0.235 32 R C 2.331 178.629 176.300 -0.004 0.000 1.131 32 R CA 1.486 57.583 56.100 -0.004 0.000 0.960 32 R CB -0.307 29.992 30.300 -0.002 0.000 0.856 32 R HN 0.110 nan 8.270 nan 0.000 0.436 33 K N 1.108 121.508 120.400 -0.001 0.000 2.281 33 K HA -0.073 4.248 4.320 0.001 0.000 0.203 33 K C 1.320 177.920 176.600 -0.001 0.000 1.046 33 K CA 1.494 57.781 56.287 -0.001 0.000 0.938 33 K CB -0.111 32.389 32.500 0.001 0.000 0.737 33 K HN 0.163 nan 8.250 nan 0.000 0.458 34 A N -0.136 122.683 122.820 -0.001 0.000 2.259 34 A HA 0.321 4.642 4.320 0.001 0.000 0.208 34 A C 1.185 178.767 177.584 -0.003 0.000 1.201 34 A CA 0.452 52.489 52.037 -0.001 0.000 0.824 34 A CB -0.873 18.127 19.000 0.000 0.000 0.838 34 A HN 0.510 nan 8.150 nan 0.000 0.485 35 G N -0.918 107.879 108.800 -0.005 0.000 2.221 35 G HA2 -0.271 3.689 3.960 0.001 0.000 0.265 35 G HA3 -0.271 3.689 3.960 0.001 0.000 0.265 35 G C 0.677 175.570 174.900 -0.012 0.000 1.041 35 G CA 0.559 45.654 45.100 -0.008 0.000 0.807 35 G HN 0.788 nan 8.290 nan 0.000 0.502 36 L N 0.177 121.392 121.223 -0.013 0.000 1.970 36 L HA -0.039 4.302 4.340 0.001 0.000 0.212 36 L C 2.853 179.704 176.870 -0.031 0.000 1.071 36 L CA 2.859 57.688 54.840 -0.019 0.000 0.751 36 L CB -0.720 41.328 42.059 -0.017 0.000 0.889 36 L HN 0.328 nan 8.230 nan 0.000 0.432 37 V N -0.554 119.340 119.914 -0.033 0.000 2.594 37 V HA -0.217 3.904 4.120 0.001 0.000 0.253 37 V C 2.509 178.578 176.094 -0.042 0.000 1.069 37 V CA 1.544 63.816 62.300 -0.046 0.000 1.082 37 V CB -0.754 31.046 31.823 -0.037 0.000 0.680 37 V HN 0.425 nan 8.190 nan 0.000 0.469 38 E N 0.247 120.430 120.200 -0.028 0.000 2.152 38 E HA -0.090 4.260 4.350 0.001 0.000 0.192 38 E C 2.235 178.823 176.600 -0.021 0.000 0.983 38 E CA 0.931 57.318 56.400 -0.022 0.000 0.818 38 E CB -0.149 29.542 29.700 -0.015 0.000 0.758 38 E HN 0.574 nan 8.360 nan 0.000 0.467 39 K N -0.201 120.186 120.400 -0.021 0.000 2.137 39 K HA 0.107 4.427 4.320 0.001 0.000 0.202 39 K C 2.103 178.687 176.600 -0.025 0.000 1.052 39 K CA 0.340 56.617 56.287 -0.016 0.000 0.961 39 K CB 0.009 32.504 32.500 -0.009 0.000 0.741 39 K HN 0.071 nan 8.250 nan 0.000 0.452 40 L N 1.487 122.681 121.223 -0.049 0.000 2.083 40 L HA -0.191 4.150 4.340 0.001 0.000 0.209 40 L C 2.241 179.059 176.870 -0.087 0.000 1.083 40 L CA 1.374 56.157 54.840 -0.095 0.000 0.752 40 L CB -0.160 41.799 42.059 -0.166 0.000 0.899 40 L HN 0.147 nan 8.230 nan 0.000 0.433 41 K N -0.112 120.252 120.400 -0.059 0.000 2.097 41 K HA -0.180 4.141 4.320 0.001 0.000 0.205 41 K C 1.683 178.278 176.600 -0.008 0.000 1.050 41 K CA 1.077 57.344 56.287 -0.034 0.000 0.938 41 K CB -0.054 32.429 32.500 -0.029 0.000 0.718 41 K HN 0.320 nan 8.250 nan 0.000 0.442 42 E N 0.925 121.120 120.200 -0.009 0.000 2.501 42 E HA -0.098 4.253 4.350 0.001 0.000 0.203 42 E C 0.535 177.144 176.600 0.015 0.000 1.072 42 E CA 0.672 57.073 56.400 0.002 0.000 0.885 42 E CB -0.114 29.585 29.700 -0.000 0.000 0.813 42 E HN 0.393 nan 8.360 nan 0.000 0.556 43 T N -1.800 112.774 114.554 0.034 0.000 2.884 43 T HA 0.095 4.445 4.350 0.001 0.000 0.277 43 T C 0.786 175.542 174.700 0.094 0.000 0.976 43 T CA -0.880 61.269 62.100 0.082 0.000 0.956 43 T CB 1.184 70.142 68.868 0.150 0.000 1.113 43 T HN 0.110 nan 8.240 nan 0.000 0.554 44 E N -0.055 120.204 120.200 0.099 0.000 2.379 44 E HA 0.108 4.459 4.350 0.001 0.000 0.209 44 E C -1.089 175.425 176.600 -0.143 0.000 1.284 44 E CA -0.348 56.033 56.400 -0.032 0.000 1.333 44 E CB -0.575 29.074 29.700 -0.085 0.000 1.307 44 E HN 0.630 nan 8.360 nan 0.000 0.441 45 Y N 0.010 120.290 120.300 -0.033 0.000 2.605 45 Y HA 0.378 4.928 4.550 0.001 0.000 0.343 45 Y C 0.228 176.083 175.900 -0.075 0.000 1.036 45 Y CA -1.304 56.764 58.100 -0.054 0.000 1.065 45 Y CB 1.602 39.996 38.460 -0.111 0.000 1.288 45 Y HN -0.005 nan 8.280 nan 0.000 0.481 46 N N 0.457 119.227 118.700 0.117 0.000 2.417 46 N HA 0.632 5.373 4.740 0.001 0.000 0.300 46 N C -1.583 173.926 175.510 -0.000 0.000 1.102 46 N CA -0.477 52.593 53.050 0.034 0.000 0.886 46 N CB 2.293 40.792 38.487 0.019 0.000 1.203 46 N HN 0.265 nan 8.380 nan 0.000 0.496 47 V N 1.256 121.150 119.914 -0.033 0.000 2.588 47 V HA 0.475 4.596 4.120 0.001 0.000 0.304 47 V C 0.088 176.157 176.094 -0.042 0.000 1.042 47 V CA -0.883 61.377 62.300 -0.066 0.000 0.877 47 V CB 2.257 34.018 31.823 -0.103 0.000 0.996 47 V HN 0.519 nan 8.190 nan 0.000 0.425 48 R N 2.780 123.259 120.500 -0.035 0.000 2.360 48 R HA 0.323 4.664 4.340 0.001 0.000 0.318 48 R C -1.290 175.004 176.300 -0.009 0.000 0.950 48 R CA -0.436 55.652 56.100 -0.020 0.000 0.837 48 R CB 1.541 31.836 30.300 -0.008 0.000 1.165 48 R HN 0.851 nan 8.270 nan 0.000 0.458 49 D N 2.329 122.722 120.400 -0.011 0.000 2.317 49 D HA -0.001 4.639 4.640 0.001 0.000 0.252 49 D C 0.686 177.006 176.300 0.034 0.000 1.174 49 D CA 0.033 54.039 54.000 0.010 0.000 0.866 49 D CB 0.777 41.574 40.800 -0.005 0.000 1.127 49 D HN 0.589 nan 8.370 nan 0.000 0.467 50 H N 3.614 122.670 119.070 -0.024 0.000 2.551 50 H HA 0.129 4.686 4.556 0.001 0.000 0.266 50 H C 0.717 176.028 175.328 -0.029 0.000 0.977 50 H CA 1.192 57.227 56.048 -0.021 0.000 1.163 50 H CB 0.142 29.896 29.762 -0.013 0.000 1.381 50 H HN 0.699 nan 8.280 nan 0.000 0.581 51 G N 1.336 110.209 108.800 0.121 0.000 2.787 51 G HA2 -0.238 3.723 3.960 0.001 0.000 0.685 51 G HA3 -0.238 3.723 3.960 0.001 0.000 0.685 51 G C -1.093 173.863 174.900 0.093 0.000 1.437 51 G CA -0.122 45.020 45.100 0.070 0.000 0.872 51 G HN 0.409 nan 8.290 nan 0.000 0.566 52 D N 0.002 120.411 120.400 0.016 0.000 2.372 52 D HA 0.452 5.092 4.640 0.001 0.000 0.243 52 D C 1.342 177.576 176.300 -0.110 0.000 1.121 52 D CA -0.052 53.922 54.000 -0.043 0.000 0.898 52 D CB 0.690 41.453 40.800 -0.061 0.000 1.202 52 D HN 0.507 nan 8.370 nan 0.000 0.428 53 L N 0.740 121.809 121.223 -0.257 0.000 2.439 53 L HA 0.469 4.809 4.340 0.001 0.000 0.261 53 L C 0.440 176.932 176.870 -0.629 0.000 1.153 53 L CA -0.800 53.789 54.840 -0.419 0.000 0.808 53 L CB 0.703 42.434 42.059 -0.546 0.000 1.126 53 L HN 0.348 nan 8.230 nan 0.000 0.460 54 A N 2.445 124.989 122.820 -0.460 0.000 2.277 54 A HA 0.621 4.942 4.320 0.001 0.000 0.318 54 A C -0.904 176.528 177.584 -0.253 0.000 1.339 54 A CA -0.438 51.400 52.037 -0.332 0.000 0.875 54 A CB -0.039 18.878 19.000 -0.139 0.000 1.158 54 A HN 0.400 nan 8.150 nan 0.000 0.514 55 F N 2.421 122.396 119.950 0.043 0.000 2.420 55 F HA 0.397 4.924 4.527 0.001 0.000 0.352 55 F C 0.832 176.657 175.800 0.042 0.000 1.108 55 F CA -0.965 57.059 58.000 0.040 0.000 1.162 55 F CB 1.241 40.321 39.000 0.133 0.000 1.118 55 F HN 0.445 nan 8.300 nan 0.000 0.510 56 V N 0.213 120.250 119.914 0.205 0.000 2.555 56 V HA 0.286 4.407 4.120 0.001 0.000 0.286 56 V C -0.086 176.079 176.094 0.118 0.000 1.044 56 V CA -0.567 61.799 62.300 0.111 0.000 1.026 56 V CB 1.227 33.080 31.823 0.049 0.000 0.981 56 V HN 0.703 nan 8.190 nan 0.000 0.480 57 D N 4.033 124.493 120.400 0.100 0.000 2.443 57 D HA 0.274 4.914 4.640 0.001 0.000 0.221 57 D C -0.098 176.236 176.300 0.055 0.000 1.097 57 D CA -0.235 53.821 54.000 0.093 0.000 0.865 57 D CB 1.677 42.531 40.800 0.089 0.000 1.034 57 D HN 0.590 nan 8.370 nan 0.000 0.511 58 V N 6.031 125.970 119.914 0.042 0.000 2.506 58 V HA -0.023 4.098 4.120 0.001 0.000 0.296 58 V C -1.796 174.317 176.094 0.032 0.000 1.004 58 V CA -0.705 61.610 62.300 0.024 0.000 1.150 58 V CB -0.113 31.716 31.823 0.009 0.000 0.911 58 V HN 0.444 nan 8.190 nan 0.000 0.476 59 P HA 0.083 nan 4.420 nan 0.000 0.269 59 P C 0.571 177.890 177.300 0.031 0.000 1.209 59 P CA 0.073 63.189 63.100 0.028 0.000 0.776 59 P CB 0.140 31.854 31.700 0.023 0.000 0.876 60 N N 0.701 119.420 118.700 0.032 0.000 2.710 60 N HA -0.236 4.504 4.740 0.001 0.000 0.249 60 N C -0.492 175.046 175.510 0.046 0.000 1.059 60 N CA 0.457 53.528 53.050 0.036 0.000 0.720 60 N CB -1.369 37.138 38.487 0.033 0.000 0.983 60 N HN 0.368 nan 8.380 nan 0.000 0.544 61 D N 0.419 120.848 120.400 0.049 0.000 2.376 61 D HA 0.008 4.649 4.640 0.001 0.000 0.278 61 D C -0.675 175.670 176.300 0.076 0.000 1.384 61 D CA 0.447 54.484 54.000 0.063 0.000 1.033 61 D CB -0.107 40.731 40.800 0.063 0.000 1.102 61 D HN 0.300 nan 8.370 nan 0.000 0.530 62 S N 5.016 120.769 115.700 0.088 0.000 2.455 62 S HA 0.214 4.685 4.470 0.001 0.000 0.278 62 S C -2.201 172.479 174.600 0.134 0.000 1.216 62 S CA -1.261 56.996 58.200 0.095 0.000 1.055 62 S CB 1.173 64.427 63.200 0.091 0.000 0.939 62 S HN 0.348 nan 8.310 nan 0.000 0.494 63 P HA -0.025 nan 4.420 nan 0.000 0.252 63 P C -0.285 177.115 177.300 0.166 0.000 1.183 63 P CA -0.055 63.129 63.100 0.140 0.000 0.973 63 P CB -0.452 31.300 31.700 0.086 0.000 0.990 64 F N 4.709 124.720 119.950 0.102 0.000 2.546 64 F HA -0.094 4.433 4.527 0.001 0.000 0.388 64 F C 1.518 177.376 175.800 0.097 0.000 1.051 64 F CA 0.706 58.770 58.000 0.108 0.000 1.130 64 F CB -0.241 38.848 39.000 0.149 0.000 1.044 64 F HN 0.524 nan 8.300 nan 0.000 0.553 65 Q N 3.037 122.542 119.800 -0.492 0.000 2.108 65 Q HA -0.372 3.968 4.340 0.001 0.000 0.376 65 Q C 1.246 177.177 176.000 -0.113 0.000 1.048 65 Q CA 2.479 58.052 55.803 -0.383 0.000 0.965 65 Q CB -1.339 27.086 28.738 -0.521 0.000 2.066 65 Q HN 0.768 nan 8.270 nan 0.000 0.828 66 I N 0.237 120.790 120.570 -0.028 0.000 3.300 66 I HA 0.034 4.205 4.170 0.001 0.000 0.279 66 I C 0.592 176.766 176.117 0.095 0.000 1.172 66 I CA 0.142 61.461 61.300 0.031 0.000 1.431 66 I CB 0.602 38.620 38.000 0.031 0.000 1.240 66 I HN 0.102 nan 8.210 nan 0.000 0.453 67 V N 4.511 124.529 119.914 0.173 0.000 2.613 67 V HA -0.167 3.953 4.120 0.001 0.000 0.289 67 V C 0.502 176.722 176.094 0.209 0.000 0.985 67 V CA 0.697 63.137 62.300 0.232 0.000 1.181 67 V CB -1.473 30.575 31.823 0.376 0.000 0.883 67 V HN 0.265 nan 8.190 nan 0.000 0.465 68 K N 4.410 124.900 120.400 0.151 0.000 2.202 68 K HA 0.181 4.501 4.320 0.001 0.000 0.264 68 K C 0.837 177.526 176.600 0.149 0.000 1.010 68 K CA -0.543 55.816 56.287 0.121 0.000 0.940 68 K CB 0.150 32.692 32.500 0.070 0.000 0.983 68 K HN 0.697 nan 8.250 nan 0.000 0.475 69 N N 1.955 120.730 118.700 0.126 0.000 2.696 69 N HA -0.153 4.587 4.740 0.001 0.000 0.271 69 N C -1.907 173.714 175.510 0.185 0.000 0.997 69 N CA 0.253 53.381 53.050 0.129 0.000 0.801 69 N CB -0.458 38.087 38.487 0.096 0.000 0.913 69 N HN 0.533 nan 8.380 nan 0.000 0.557 70 P HA -0.112 nan 4.420 nan 0.000 0.219 70 P C 1.200 178.524 177.300 0.041 0.000 1.154 70 P CA 0.972 64.240 63.100 0.280 0.000 0.826 70 P CB 0.340 32.235 31.700 0.325 0.000 0.795 71 R N 0.400 120.912 120.500 0.020 0.000 2.060 71 R HA -0.017 4.323 4.340 0.001 0.000 0.225 71 R C 2.761 178.998 176.300 -0.105 0.000 1.155 71 R CA 1.788 57.848 56.100 -0.068 0.000 0.930 71 R CB -1.358 28.940 30.300 -0.004 0.000 0.829 71 R HN 0.092 nan 8.270 nan 0.000 0.433 72 S N 0.697 116.395 115.700 -0.003 0.000 2.393 72 S HA -0.192 4.278 4.470 0.001 0.000 0.234 72 S C 2.145 176.761 174.600 0.028 0.000 1.064 72 S CA 1.839 60.069 58.200 0.049 0.000 1.088 72 S CB -0.470 62.810 63.200 0.134 0.000 0.939 72 S HN 0.104 nan 8.310 nan 0.000 0.448 73 V N 1.417 121.384 119.914 0.089 0.000 2.379 73 V HA -0.067 4.053 4.120 0.001 0.000 0.245 73 V C 2.656 178.509 176.094 -0.402 0.000 1.044 73 V CA 1.737 64.074 62.300 0.061 0.000 1.036 73 V CB -1.537 30.513 31.823 0.378 0.000 0.664 73 V HN 0.595 nan 8.190 nan 0.000 0.453 74 G N 0.206 108.496 108.800 -0.849 0.000 2.440 74 G HA2 -0.342 3.618 3.960 0.001 0.000 0.218 74 G HA3 -0.342 3.618 3.960 0.001 0.000 0.218 74 G C 1.585 176.135 174.900 -0.582 0.000 1.154 74 G CA 1.380 45.661 45.100 -1.364 0.000 0.767 74 G HN 0.475 nan 8.290 nan 0.000 0.552 75 K N 1.196 121.311 120.400 -0.475 0.000 1.985 75 K HA 0.153 4.474 4.320 0.001 0.000 0.210 75 K C 2.733 179.033 176.600 -0.500 0.000 1.047 75 K CA 1.709 57.737 56.287 -0.432 0.000 0.932 75 K CB -0.953 31.394 32.500 -0.256 0.000 0.716 75 K HN 0.150 nan 8.250 nan 0.000 0.439 76 A N 1.207 123.675 122.820 -0.585 0.000 1.986 76 A HA -0.238 4.082 4.320 0.001 0.000 0.220 76 A C 2.055 179.133 177.584 -0.843 0.000 1.171 76 A CA 2.083 53.572 52.037 -0.912 0.000 0.640 76 A CB -0.773 17.066 19.000 -1.935 0.000 0.811 76 A HN 0.494 nan 8.150 nan 0.000 0.451 77 N N -0.767 117.517 118.700 -0.694 0.000 2.135 77 N HA -0.151 4.589 4.740 0.001 0.000 0.186 77 N C 1.861 177.049 175.510 -0.538 0.000 1.027 77 N CA 1.411 54.237 53.050 -0.373 0.000 0.849 77 N CB -0.304 38.212 38.487 0.049 0.000 1.002 77 N HN 0.784 nan 8.380 nan 0.000 0.425 78 E N 1.350 120.881 120.200 -1.115 0.000 2.147 78 E HA -0.277 4.073 4.350 0.001 0.000 0.199 78 E C 1.932 178.063 176.600 -0.781 0.000 1.005 78 E CA 1.356 56.675 56.400 -1.801 0.000 0.810 78 E CB -0.057 28.587 29.700 -1.760 0.000 0.736 78 E HN 0.362 nan 8.360 nan 0.000 0.460 79 Q N -0.067 119.443 119.800 -0.483 0.000 2.119 79 Q HA -0.183 4.157 4.340 0.001 0.000 0.201 79 Q C 2.308 178.232 176.000 -0.127 0.000 0.972 79 Q CA 1.253 56.924 55.803 -0.221 0.000 0.847 79 Q CB -0.068 28.627 28.738 -0.071 0.000 0.903 79 Q HN 0.378 nan 8.270 nan 0.000 0.433 80 L N 0.685 121.840 121.223 -0.114 0.000 1.994 80 L HA -0.088 4.253 4.340 0.001 0.000 0.208 80 L C 2.313 179.173 176.870 -0.015 0.000 1.071 80 L CA 2.230 57.053 54.840 -0.028 0.000 0.745 80 L CB -1.008 41.056 42.059 0.008 0.000 0.892 80 L HN 0.265 nan 8.230 nan 0.000 0.431 81 A N -0.442 122.374 122.820 -0.007 0.000 1.892 81 A HA -0.242 4.078 4.320 0.001 0.000 0.218 81 A C 2.471 180.079 177.584 0.039 0.000 1.188 81 A CA 2.340 54.428 52.037 0.085 0.000 0.631 81 A CB -1.358 17.780 19.000 0.230 0.000 0.822 81 A HN 0.600 nan 8.150 nan 0.000 0.447 82 A N -0.763 122.037 122.820 -0.035 0.000 1.903 82 A HA -0.111 4.210 4.320 0.001 0.000 0.219 82 A C 2.262 179.847 177.584 0.001 0.000 1.191 82 A CA 2.243 54.265 52.037 -0.024 0.000 0.638 82 A CB -1.044 17.913 19.000 -0.072 0.000 0.823 82 A HN 0.518 nan 8.150 nan 0.000 0.451 83 V N -0.571 119.332 119.914 -0.018 0.000 2.453 83 V HA -0.162 3.959 4.120 0.001 0.000 0.247 83 V C 2.506 178.597 176.094 -0.005 0.000 1.048 83 V CA 1.688 63.974 62.300 -0.024 0.000 1.049 83 V CB -0.510 31.233 31.823 -0.133 0.000 0.672 83 V HN 0.374 nan 8.190 nan 0.000 0.457 84 V N 0.537 120.458 119.914 0.011 0.000 2.515 84 V HA -0.171 3.949 4.120 0.001 0.000 0.250 84 V C 2.625 178.763 176.094 0.074 0.000 1.058 84 V CA 1.745 64.071 62.300 0.044 0.000 1.064 84 V CB -1.035 30.838 31.823 0.083 0.000 0.675 84 V HN 0.538 nan 8.190 nan 0.000 0.461 85 A N 0.054 122.921 122.820 0.079 0.000 1.968 85 A HA -0.157 4.164 4.320 0.001 0.000 0.217 85 A C 2.197 179.821 177.584 0.068 0.000 1.169 85 A CA 1.623 53.712 52.037 0.086 0.000 0.638 85 A CB -0.326 18.722 19.000 0.081 0.000 0.812 85 A HN 0.513 nan 8.150 nan 0.000 0.446 86 E N 0.463 120.698 120.200 0.059 0.000 2.047 86 E HA -0.146 4.204 4.350 0.001 0.000 0.191 86 E C 2.178 178.818 176.600 0.066 0.000 0.987 86 E CA 2.371 58.806 56.400 0.058 0.000 0.799 86 E CB -0.678 29.060 29.700 0.064 0.000 0.752 86 E HN 0.608 nan 8.360 nan 0.000 0.449 87 T N -1.498 113.101 114.554 0.075 0.000 2.821 87 T HA -0.111 4.239 4.350 0.001 0.000 0.267 87 T C 1.816 176.562 174.700 0.076 0.000 1.046 87 T CA 0.963 63.109 62.100 0.077 0.000 1.139 87 T CB -0.223 68.694 68.868 0.083 0.000 0.871 87 T HN 0.020 nan 8.240 nan 0.000 0.454 88 Q N 1.279 121.129 119.800 0.083 0.000 2.084 88 Q HA -0.032 4.309 4.340 0.001 0.000 0.202 88 Q C 2.314 178.377 176.000 0.105 0.000 0.978 88 Q CA 1.454 57.328 55.803 0.120 0.000 0.844 88 Q CB -0.449 28.390 28.738 0.168 0.000 0.898 88 Q HN 0.676 nan 8.270 nan 0.000 0.426 89 K N 0.616 121.056 120.400 0.067 0.000 2.362 89 K HA -0.123 4.198 4.320 0.001 0.000 0.202 89 K C 0.894 177.520 176.600 0.042 0.000 1.045 89 K CA 0.967 57.276 56.287 0.036 0.000 0.936 89 K CB 0.137 32.656 32.500 0.031 0.000 0.747 89 K HN 0.149 nan 8.250 nan 0.000 0.467 90 N N -0.162 118.573 118.700 0.058 0.000 2.236 90 N HA 0.028 4.768 4.740 0.001 0.000 0.196 90 N C 0.123 175.674 175.510 0.068 0.000 1.114 90 N CA 0.851 53.933 53.050 0.054 0.000 0.859 90 N CB 1.163 39.679 38.487 0.049 0.000 0.982 90 N HN 0.339 nan 8.380 nan 0.000 0.493 91 G N 2.008 110.865 108.800 0.095 0.000 2.341 91 G HA2 -0.228 3.733 3.960 0.001 0.000 0.278 91 G HA3 -0.228 3.733 3.960 0.001 0.000 0.278 91 G C -0.029 174.937 174.900 0.110 0.000 1.111 91 G CA 0.604 45.775 45.100 0.118 0.000 0.982 91 G HN 0.453 nan 8.290 nan 0.000 0.502 92 T N -1.733 112.885 114.554 0.108 0.000 2.893 92 T HA 0.717 5.068 4.350 0.001 0.000 0.293 92 T C 0.230 174.982 174.700 0.087 0.000 1.027 92 T CA -1.047 61.108 62.100 0.093 0.000 0.988 92 T CB 1.803 70.711 68.868 0.067 0.000 1.043 92 T HN 0.669 nan 8.240 nan 0.000 0.461 93 I N 3.834 124.460 120.570 0.094 0.000 2.452 93 I HA 0.234 4.404 4.170 0.001 0.000 0.287 93 I C 0.852 176.996 176.117 0.044 0.000 1.079 93 I CA -0.470 60.885 61.300 0.090 0.000 1.387 93 I CB 1.150 39.258 38.000 0.180 0.000 1.404 93 I HN 0.850 nan 8.210 nan 0.000 0.522 94 S N 6.365 122.071 115.700 0.010 0.000 2.464 94 S HA 0.433 4.903 4.470 0.001 0.000 0.313 94 S C -0.414 174.204 174.600 0.031 0.000 1.078 94 S CA -0.834 57.370 58.200 0.007 0.000 1.096 94 S CB 0.507 63.697 63.200 -0.017 0.000 1.032 94 S HN 0.322 nan 8.310 nan 0.000 0.498 95 V N 3.984 123.924 119.914 0.045 0.000 2.461 95 V HA 0.295 4.416 4.120 0.001 0.000 0.275 95 V C 0.065 176.184 176.094 0.041 0.000 1.047 95 V CA -0.643 61.697 62.300 0.066 0.000 0.955 95 V CB 1.240 33.109 31.823 0.076 0.000 0.988 95 V HN 0.762 nan 8.190 nan 0.000 0.471 96 V N 6.804 126.747 119.914 0.048 0.000 2.275 96 V HA 0.317 4.437 4.120 0.001 0.000 0.272 96 V C 0.057 176.183 176.094 0.053 0.000 1.028 96 V CA -0.404 61.929 62.300 0.055 0.000 0.810 96 V CB 1.123 32.998 31.823 0.086 0.000 1.043 96 V HN 0.642 nan 8.190 nan 0.000 0.453 97 L N 5.160 126.409 121.223 0.044 0.000 2.385 97 L HA 0.595 4.936 4.340 0.001 0.000 0.281 97 L C 0.953 177.865 176.870 0.071 0.000 1.106 97 L CA 0.464 55.328 54.840 0.041 0.000 0.856 97 L CB 0.248 42.325 42.059 0.029 0.000 1.186 97 L HN 0.723 nan 8.230 nan 0.000 0.453 98 G N 1.774 110.622 108.800 0.079 0.000 3.021 98 G HA2 0.636 4.597 3.960 0.001 0.000 0.290 98 G HA3 0.636 4.597 3.960 0.001 0.000 0.290 98 G C -0.036 174.937 174.900 0.122 0.000 1.291 98 G CA 0.092 45.269 45.100 0.128 0.000 0.834 98 G HN 0.576 nan 8.290 nan 0.000 0.564 99 G N -0.639 108.265 108.800 0.172 0.000 3.226 99 G HA2 0.425 4.385 3.960 0.001 0.000 0.190 99 G HA3 0.425 4.385 3.960 0.001 0.000 0.190 99 G C -0.151 174.837 174.900 0.146 0.000 1.988 99 G CA 0.627 45.815 45.100 0.147 0.000 0.859 99 G HN 0.872 nan 8.290 nan 0.000 0.631 100 D N -2.298 118.213 120.400 0.185 0.000 2.313 100 D HA 0.136 4.777 4.640 0.001 0.000 0.247 100 D C 0.828 177.307 176.300 0.298 0.000 1.094 100 D CA -0.410 53.728 54.000 0.230 0.000 0.925 100 D CB 0.892 41.836 40.800 0.239 0.000 1.188 100 D HN 0.509 nan 8.370 nan 0.000 0.430 101 H N -0.009 119.179 119.070 0.198 0.000 2.539 101 H HA -0.162 4.395 4.556 0.001 0.000 0.292 101 H C 1.614 177.087 175.328 0.241 0.000 1.069 101 H CA 0.826 56.975 56.048 0.169 0.000 1.244 101 H CB 0.397 30.243 29.762 0.140 0.000 1.365 101 H HN 0.539 nan 8.280 nan 0.000 0.575 102 S N -0.376 115.555 115.700 0.386 0.000 2.474 102 S HA -0.108 4.362 4.470 0.001 0.000 0.235 102 S C 1.731 176.478 174.600 0.245 0.000 0.997 102 S CA 0.539 58.915 58.200 0.293 0.000 0.949 102 S CB -0.020 63.360 63.200 0.300 0.000 0.766 102 S HN 0.303 nan 8.310 nan 0.000 0.517 103 M N 1.234 120.991 119.600 0.262 0.000 2.628 103 M HA 0.355 4.835 4.480 0.001 0.000 0.232 103 M C 1.890 178.320 176.300 0.217 0.000 1.128 103 M CA 0.214 55.617 55.300 0.171 0.000 1.040 103 M CB -1.275 31.427 32.600 0.169 0.000 1.608 103 M HN 0.576 nan 8.290 nan 0.000 0.507 104 A N -0.233 122.758 122.820 0.284 0.000 2.169 104 A HA 0.077 4.398 4.320 0.001 0.000 0.212 104 A C 2.130 179.874 177.584 0.267 0.000 1.153 104 A CA 0.371 52.599 52.037 0.319 0.000 0.756 104 A CB -0.381 18.820 19.000 0.334 0.000 0.813 104 A HN 0.404 nan 8.150 nan 0.000 0.471 105 I N -0.321 120.385 120.570 0.227 0.000 2.142 105 I HA -0.197 3.973 4.170 0.001 0.000 0.240 105 I C 2.699 178.987 176.117 0.284 0.000 1.078 105 I CA 1.442 62.862 61.300 0.201 0.000 1.343 105 I CB -0.528 37.573 38.000 0.169 0.000 1.046 105 I HN 0.393 nan 8.210 nan 0.000 0.405 106 G N -0.681 108.307 108.800 0.312 0.000 2.403 106 G HA2 -0.233 3.727 3.960 0.001 0.000 0.216 106 G HA3 -0.233 3.727 3.960 0.001 0.000 0.216 106 G C 1.725 176.753 174.900 0.215 0.000 1.154 106 G CA 0.885 46.165 45.100 0.301 0.000 0.784 106 G HN 0.359 nan 8.290 nan 0.000 0.538 107 S N 0.373 116.195 115.700 0.203 0.000 2.363 107 S HA -0.114 4.357 4.470 0.001 0.000 0.218 107 S C 2.388 177.092 174.600 0.174 0.000 1.035 107 S CA 1.305 59.638 58.200 0.222 0.000 1.043 107 S CB -0.395 62.992 63.200 0.311 0.000 0.986 107 S HN 0.327 nan 8.310 nan 0.000 0.423 108 I N 0.967 121.564 120.570 0.045 0.000 2.091 108 I HA -0.208 3.963 4.170 0.001 0.000 0.239 108 I C 2.729 178.854 176.117 0.012 0.000 1.061 108 I CA 1.485 62.669 61.300 -0.195 0.000 1.317 108 I CB -0.922 36.970 38.000 -0.179 0.000 1.031 108 I HN 0.319 nan 8.210 nan 0.000 0.401 109 S N 0.824 116.578 115.700 0.091 0.000 2.380 109 S HA -0.249 4.221 4.470 0.001 0.000 0.229 109 S C 2.085 176.784 174.600 0.165 0.000 1.050 109 S CA 1.886 60.165 58.200 0.132 0.000 1.100 109 S CB -1.036 62.305 63.200 0.235 0.000 0.984 109 S HN 0.692 nan 8.310 nan 0.000 0.434 110 G N -0.042 108.879 108.800 0.201 0.000 2.442 110 G HA2 -0.283 3.678 3.960 0.001 0.000 0.219 110 G HA3 -0.283 3.678 3.960 0.001 0.000 0.219 110 G C 1.161 176.183 174.900 0.204 0.000 1.141 110 G CA 1.337 46.544 45.100 0.177 0.000 0.763 110 G HN 0.715 nan 8.290 nan 0.000 0.554 111 H N 0.453 119.575 119.070 0.087 0.000 2.299 111 H HA 0.075 4.632 4.556 0.001 0.000 0.302 111 H C 2.887 178.280 175.328 0.108 0.000 1.078 111 H CA 0.874 56.990 56.048 0.114 0.000 1.323 111 H CB 0.057 29.873 29.762 0.090 0.000 1.381 111 H HN 0.327 nan 8.280 nan 0.000 0.498 112 A N 1.206 124.073 122.820 0.077 0.000 2.032 112 A HA -0.212 4.109 4.320 0.001 0.000 0.221 112 A C 2.373 179.983 177.584 0.043 0.000 1.165 112 A CA 1.501 53.534 52.037 -0.006 0.000 0.645 112 A CB -0.559 18.427 19.000 -0.023 0.000 0.807 112 A HN 0.464 nan 8.150 nan 0.000 0.453 113 R N -0.968 119.578 120.500 0.078 0.000 2.096 113 R HA -0.089 4.252 4.340 0.001 0.000 0.235 113 R C 1.921 178.235 176.300 0.024 0.000 1.127 113 R CA 1.593 57.729 56.100 0.059 0.000 0.968 113 R CB -0.301 30.047 30.300 0.080 0.000 0.861 113 R HN 0.448 nan 8.270 nan 0.000 0.440 114 V N -0.936 118.992 119.914 0.023 0.000 2.500 114 V HA -0.096 4.024 4.120 0.001 0.000 0.243 114 V C 0.148 176.080 176.094 -0.271 0.000 1.039 114 V CA 1.226 63.458 62.300 -0.113 0.000 1.053 114 V CB -0.249 31.505 31.823 -0.115 0.000 0.695 114 V HN 0.286 nan 8.190 nan 0.000 0.463 115 H N 0.842 119.942 119.070 0.051 0.000 2.632 115 H HA 0.269 4.826 4.556 0.001 0.000 0.258 115 H C -1.757 173.544 175.328 -0.046 0.000 1.278 115 H CA -1.697 54.352 56.048 0.002 0.000 1.352 115 H CB 1.138 30.895 29.762 -0.009 0.000 1.418 115 H HN 0.126 nan 8.280 nan 0.000 0.513 116 P HA -0.169 nan 4.420 nan 0.000 0.220 116 P C 0.765 178.070 177.300 0.007 0.000 1.148 116 P CA 1.145 64.254 63.100 0.015 0.000 0.803 116 P CB 0.523 32.228 31.700 0.008 0.000 0.782 117 D N 0.386 120.803 120.400 0.028 0.000 2.325 117 D HA -0.007 4.634 4.640 0.001 0.000 0.225 117 D C 0.994 177.289 176.300 -0.008 0.000 1.096 117 D CA -0.193 53.813 54.000 0.009 0.000 0.844 117 D CB -0.517 40.294 40.800 0.019 0.000 0.925 117 D HN 0.062 nan 8.370 nan 0.000 0.513 118 L N 0.721 121.924 121.223 -0.035 0.000 2.468 118 L HA 0.371 4.711 4.340 0.001 0.000 0.253 118 L C 0.356 177.207 176.870 -0.032 0.000 1.237 118 L CA -1.014 53.781 54.840 -0.075 0.000 0.823 118 L CB -0.572 41.345 42.059 -0.236 0.000 1.124 118 L HN 0.228 nan 8.230 nan 0.000 0.504 119 C N -0.972 118.335 119.300 0.012 0.000 2.971 119 C HA 0.910 5.370 4.460 0.001 0.000 0.310 119 C C -0.055 175.006 174.990 0.118 0.000 1.285 119 C CA -0.831 58.220 59.018 0.054 0.000 1.593 119 C CB 1.084 28.864 27.740 0.067 0.000 2.076 119 C HN 0.719 nan 8.230 nan 0.000 0.472 120 V N 1.864 121.853 119.914 0.125 0.000 2.487 120 V HA 0.490 4.610 4.120 0.001 0.000 0.298 120 V C -0.299 175.888 176.094 0.155 0.000 1.028 120 V CA -0.275 62.137 62.300 0.188 0.000 0.860 120 V CB 1.518 33.463 31.823 0.204 0.000 0.991 120 V HN 0.816 nan 8.190 nan 0.000 0.427 121 I N 4.611 125.280 120.570 0.165 0.000 2.388 121 I HA 0.239 4.410 4.170 0.001 0.000 0.281 121 I C -0.584 175.623 176.117 0.150 0.000 1.046 121 I CA -0.144 61.221 61.300 0.109 0.000 1.187 121 I CB 0.761 38.788 38.000 0.045 0.000 1.351 121 I HN 0.680 nan 8.210 nan 0.000 0.472 122 W N 8.341 129.608 121.300 -0.055 0.000 2.367 122 W HA 0.403 5.064 4.660 0.000 0.000 0.329 122 W C -1.254 175.286 176.519 0.035 0.000 1.066 122 W CA -0.412 56.934 57.345 0.003 0.000 1.435 122 W CB 1.140 30.550 29.460 -0.083 0.000 1.296 122 W HN 0.071 nan 8.180 nan 0.000 0.401 123 V N 7.339 127.188 119.914 -0.107 0.000 2.385 123 V HA 0.239 4.360 4.120 0.001 0.000 0.269 123 V C -0.125 175.838 176.094 -0.219 0.000 1.043 123 V CA 0.164 62.308 62.300 -0.260 0.000 0.906 123 V CB 1.052 32.371 31.823 -0.841 0.000 0.995 123 V HN 0.558 nan 8.190 nan 0.000 0.467 124 D N 3.910 124.328 120.400 0.029 0.000 2.755 124 D HA 0.484 5.124 4.640 0.001 0.000 0.277 124 D C 0.074 176.399 176.300 0.041 0.000 1.261 124 D CA 0.055 54.099 54.000 0.074 0.000 0.759 124 D CB 1.589 42.557 40.800 0.280 0.000 1.279 124 D HN 0.445 nan 8.370 nan 0.000 0.420 125 A N 0.335 123.076 122.820 -0.131 0.000 2.308 125 A HA 0.327 4.647 4.320 0.001 0.000 0.217 125 A C 0.029 177.338 177.584 -0.459 0.000 1.216 125 A CA 0.536 52.387 52.037 -0.309 0.000 0.864 125 A CB -0.512 18.232 19.000 -0.426 0.000 0.902 125 A HN 0.506 nan 8.150 nan 0.000 0.499 126 H N -2.940 116.189 119.070 0.097 0.000 2.855 126 H HA 0.442 4.999 4.556 0.001 0.000 0.363 126 H C 1.165 176.495 175.328 0.004 0.000 1.185 126 H CA -0.075 55.996 56.048 0.038 0.000 1.174 126 H CB 1.452 31.257 29.762 0.071 0.000 1.857 126 H HN 0.116 nan 8.280 nan 0.000 0.565 127 T N -3.207 111.329 114.554 -0.030 0.000 3.015 127 T HA 0.044 4.395 4.350 0.001 0.000 0.250 127 T C 0.123 174.770 174.700 -0.087 0.000 1.057 127 T CA 0.255 62.159 62.100 -0.327 0.000 1.066 127 T CB -0.149 68.439 68.868 -0.467 0.000 0.959 127 T HN 0.654 nan 8.240 nan 0.000 0.488 128 D N 0.547 120.964 120.400 0.030 0.000 2.701 128 D HA -0.153 4.488 4.640 0.001 0.000 0.235 128 D C 0.072 176.309 176.300 -0.106 0.000 1.155 128 D CA 0.432 54.445 54.000 0.021 0.000 0.649 128 D CB -1.643 39.300 40.800 0.238 0.000 1.050 128 D HN 0.613 nan 8.370 nan 0.000 0.425 129 I N -0.739 119.760 120.570 -0.118 0.000 3.856 129 I HA 0.023 4.194 4.170 0.001 0.000 0.330 129 I C -0.131 175.899 176.117 -0.145 0.000 1.546 129 I CA -0.282 60.931 61.300 -0.145 0.000 1.132 129 I CB 0.126 38.051 38.000 -0.125 0.000 1.157 129 I HN -0.103 nan 8.210 nan 0.000 0.440 130 N N 2.626 121.253 118.700 -0.122 0.000 2.475 130 N HA 0.065 4.805 4.740 0.001 0.000 0.267 130 N C 0.246 175.616 175.510 -0.233 0.000 1.169 130 N CA 0.334 53.309 53.050 -0.125 0.000 0.947 130 N CB 1.053 39.498 38.487 -0.069 0.000 1.061 130 N HN 0.275 nan 8.380 nan 0.000 0.466 131 T N -0.558 113.824 114.554 -0.288 0.000 2.882 131 T HA 0.273 4.623 4.350 0.001 0.000 0.287 131 T C -1.899 172.586 174.700 -0.359 0.000 1.014 131 T CA -1.739 60.025 62.100 -0.561 0.000 1.049 131 T CB 1.516 70.112 68.868 -0.452 0.000 1.001 131 T HN 0.139 nan 8.240 nan 0.000 0.525 132 P HA 0.056 nan 4.420 nan 0.000 0.238 132 P C 0.597 177.911 177.300 0.024 0.000 1.175 132 P CA 0.736 63.797 63.100 -0.064 0.000 0.757 132 P CB -0.104 31.658 31.700 0.104 0.000 0.839 133 L N -2.120 119.093 121.223 -0.017 0.000 2.541 133 L HA 0.051 4.391 4.340 0.001 0.000 0.187 133 L C 2.164 179.027 176.870 -0.011 0.000 1.098 133 L CA 1.218 56.068 54.840 0.018 0.000 0.846 133 L CB -1.277 40.816 42.059 0.056 0.000 1.151 133 L HN -0.096 nan 8.230 nan 0.000 0.492 134 T N -1.218 113.318 114.554 -0.030 0.000 3.163 134 T HA 0.182 4.532 4.350 0.001 0.000 0.260 134 T C 0.699 175.380 174.700 -0.031 0.000 1.156 134 T CA 0.237 62.319 62.100 -0.031 0.000 1.072 134 T CB -0.397 68.454 68.868 -0.027 0.000 0.937 134 T HN 0.193 nan 8.240 nan 0.000 0.528 135 A N 1.510 124.311 122.820 -0.031 0.000 2.309 135 A HA 0.591 4.911 4.320 0.001 0.000 0.290 135 A C 0.534 178.118 177.584 -0.001 0.000 1.206 135 A CA -0.570 51.457 52.037 -0.017 0.000 0.850 135 A CB 0.394 19.386 19.000 -0.013 0.000 1.118 135 A HN 0.399 nan 8.150 nan 0.000 0.523 136 S N 3.484 119.185 115.700 0.002 0.000 2.528 136 S HA 0.507 4.978 4.470 0.001 0.000 0.277 136 S C 0.493 175.104 174.600 0.019 0.000 1.297 136 S CA 0.462 58.666 58.200 0.006 0.000 1.052 136 S CB -0.539 62.662 63.200 0.003 0.000 0.917 136 S HN 1.691 nan 8.310 nan 0.000 0.492 137 S N 2.442 118.154 115.700 0.019 0.000 3.716 137 S HA -0.095 4.375 4.470 0.001 0.000 0.741 137 S C 0.243 174.869 174.600 0.042 0.000 1.683 137 S CA 0.303 58.519 58.200 0.027 0.000 1.667 137 S CB -1.137 62.079 63.200 0.027 0.000 0.373 137 S HN 1.552 nan 8.310 nan 0.000 0.933 138 G N 1.225 110.056 108.800 0.051 0.000 4.519 138 G HA2 0.505 4.466 3.960 0.001 0.000 0.336 138 G HA3 0.505 4.466 3.960 0.001 0.000 0.336 138 G C -0.785 174.166 174.900 0.086 0.000 1.491 138 G CA -0.484 44.662 45.100 0.077 0.000 1.008 138 G HN 0.465 nan 8.290 nan 0.000 0.515 139 N N 1.993 120.749 118.700 0.093 0.000 2.558 139 N HA 0.187 4.928 4.740 0.001 0.000 0.242 139 N C 1.438 177.076 175.510 0.213 0.000 0.979 139 N CA -0.512 52.581 53.050 0.072 0.000 0.931 139 N CB 2.315 40.750 38.487 -0.087 0.000 1.122 139 N HN 0.191 nan 8.380 nan 0.000 0.508 140 L N 1.146 122.481 121.223 0.186 0.000 2.351 140 L HA -0.220 4.121 4.340 0.001 0.000 0.220 140 L C 1.947 178.982 176.870 0.275 0.000 1.127 140 L CA 1.257 56.217 54.840 0.199 0.000 0.786 140 L CB -0.645 41.505 42.059 0.153 0.000 0.914 140 L HN 0.683 nan 8.230 nan 0.000 0.443 141 H N -2.037 117.111 119.070 0.129 0.000 2.570 141 H HA 0.019 4.576 4.556 0.001 0.000 0.280 141 H C 1.510 176.938 175.328 0.167 0.000 1.038 141 H CA 0.337 56.486 56.048 0.169 0.000 1.186 141 H CB -0.063 29.791 29.762 0.153 0.000 1.339 141 H HN 0.245 nan 8.280 nan 0.000 0.615 142 G N -0.094 108.816 108.800 0.184 0.000 3.695 142 G HA2 0.060 4.020 3.960 0.001 0.000 0.277 142 G HA3 0.060 4.020 3.960 0.001 0.000 0.277 142 G C 0.711 175.635 174.900 0.040 0.000 1.001 142 G CA -0.286 44.820 45.100 0.010 0.000 0.837 142 G HN 0.434 nan 8.290 nan 0.000 0.492 143 Q N -0.360 119.495 119.800 0.091 0.000 2.185 143 Q HA 0.097 4.438 4.340 0.001 0.000 0.234 143 Q C -1.299 174.770 176.000 0.115 0.000 0.819 143 Q CA -0.851 54.986 55.803 0.058 0.000 0.961 143 Q CB 0.819 29.636 28.738 0.131 0.000 1.140 143 Q HN 0.201 nan 8.270 nan 0.000 0.492 144 P HA -0.261 nan 4.420 nan 0.000 0.210 144 P C 1.482 178.788 177.300 0.010 0.000 1.151 144 P CA 1.511 64.684 63.100 0.120 0.000 0.949 144 P CB -0.036 31.796 31.700 0.220 0.000 0.786 145 V N -0.664 119.116 119.914 -0.223 0.000 2.613 145 V HA -0.320 3.800 4.120 0.001 0.000 0.259 145 V C 2.342 178.332 176.094 -0.173 0.000 1.099 145 V CA 2.164 64.284 62.300 -0.300 0.000 1.115 145 V CB -1.891 29.661 31.823 -0.451 0.000 0.686 145 V HN 0.180 nan 8.190 nan 0.000 0.481 146 A N -0.658 122.059 122.820 -0.172 0.000 1.897 146 A HA -0.065 4.255 4.320 0.001 0.000 0.215 146 A C 1.933 179.346 177.584 -0.285 0.000 1.181 146 A CA 1.351 53.207 52.037 -0.302 0.000 0.620 146 A CB -0.553 18.103 19.000 -0.575 0.000 0.821 146 A HN 0.474 nan 8.150 nan 0.000 0.443 147 F N -0.108 119.725 119.950 -0.195 0.000 2.325 147 F HA 0.045 4.572 4.527 0.001 0.000 0.299 147 F C 1.918 177.661 175.800 -0.095 0.000 1.090 147 F CA 0.906 58.835 58.000 -0.119 0.000 1.392 147 F CB -0.167 38.683 39.000 -0.250 0.000 1.053 147 F HN 0.092 nan 8.300 nan 0.000 0.521 148 L N -1.064 120.192 121.223 0.055 0.000 2.253 148 L HA 0.065 4.405 4.340 0.001 0.000 0.205 148 L C 0.851 177.702 176.870 -0.032 0.000 1.078 148 L CA 0.064 54.904 54.840 -0.001 0.000 0.805 148 L CB -0.256 41.797 42.059 -0.010 0.000 0.963 148 L HN -0.086 nan 8.230 nan 0.000 0.459 149 L N 1.246 122.436 121.223 -0.054 0.000 2.540 149 L HA -0.081 4.260 4.340 0.001 0.000 0.276 149 L C 1.332 178.181 176.870 -0.035 0.000 1.212 149 L CA 0.302 55.109 54.840 -0.055 0.000 0.893 149 L CB 0.798 42.815 42.059 -0.070 0.000 1.138 149 L HN 0.200 nan 8.230 nan 0.000 0.491 150 K N 2.175 122.553 120.400 -0.037 0.000 2.025 150 K HA -0.164 4.156 4.320 0.001 0.000 0.207 150 K C 1.513 178.093 176.600 -0.034 0.000 1.049 150 K CA 1.340 57.605 56.287 -0.035 0.000 0.933 150 K CB 0.083 32.563 32.500 -0.034 0.000 0.714 150 K HN 0.529 nan 8.250 nan 0.000 0.438 151 E N 0.718 120.898 120.200 -0.032 0.000 2.331 151 E HA -0.164 4.186 4.350 0.001 0.000 0.199 151 E C 1.393 177.981 176.600 -0.021 0.000 1.008 151 E CA 0.775 57.157 56.400 -0.030 0.000 0.843 151 E CB -0.020 29.660 29.700 -0.033 0.000 0.761 151 E HN 0.103 nan 8.360 nan 0.000 0.507 152 L N 0.125 121.344 121.223 -0.007 0.000 2.357 152 L HA 0.110 4.451 4.340 0.001 0.000 0.211 152 L C 0.857 177.759 176.870 0.053 0.000 1.075 152 L CA 0.394 55.259 54.840 0.042 0.000 0.830 152 L CB -0.073 42.017 42.059 0.052 0.000 0.996 152 L HN -0.107 nan 8.230 nan 0.000 0.467 153 K N -0.011 120.379 120.400 -0.017 0.000 2.511 153 K HA 0.180 4.501 4.320 0.001 0.000 0.280 153 K C 1.122 177.581 176.600 -0.236 0.000 1.008 153 K CA 1.082 57.272 56.287 -0.161 0.000 1.050 153 K CB 0.003 32.426 32.500 -0.129 0.000 0.889 153 K HN 0.317 nan 8.250 nan 0.000 0.484 154 G N 3.641 112.172 108.800 -0.449 0.000 2.234 154 G HA2 -0.206 3.754 3.960 0.001 0.000 0.235 154 G HA3 -0.206 3.754 3.960 0.001 0.000 0.235 154 G C 0.479 175.221 174.900 -0.264 0.000 0.997 154 G CA 0.120 45.024 45.100 -0.327 0.000 0.623 154 G HN 0.608 nan 8.290 nan 0.000 0.514 155 K N 0.198 120.477 120.400 -0.202 0.000 2.476 155 K HA 0.419 4.740 4.320 0.001 0.000 0.196 155 K C 0.267 176.936 176.600 0.114 0.000 1.025 155 K CA 0.506 56.788 56.287 -0.007 0.000 1.138 155 K CB -0.523 32.028 32.500 0.085 0.000 0.860 155 K HN 0.848 nan 8.250 nan 0.000 0.515 156 F N -1.947 117.964 119.950 -0.066 0.000 2.693 156 F HA 0.494 5.021 4.527 0.001 0.000 0.309 156 F C -3.133 172.660 175.800 -0.012 0.000 1.129 156 F CA -3.133 54.840 58.000 -0.046 0.000 0.948 156 F CB 0.324 39.266 39.000 -0.098 0.000 1.315 156 F HN -0.305 nan 8.300 nan 0.000 0.447 157 P HA 0.104 nan 4.420 nan 0.000 0.264 157 P C -0.758 176.620 177.300 0.131 0.000 1.193 157 P CA 0.208 63.437 63.100 0.214 0.000 0.763 157 P CB 0.464 32.460 31.700 0.493 0.000 0.810 158 D N 1.664 122.022 120.400 -0.071 0.000 2.472 158 D HA 0.029 4.670 4.640 0.001 0.000 0.237 158 D C 0.180 176.326 176.300 -0.258 0.000 1.141 158 D CA 0.356 54.283 54.000 -0.122 0.000 0.875 158 D CB 0.657 41.391 40.800 -0.110 0.000 1.192 158 D HN 0.004 nan 8.370 nan 0.000 0.450 159 V N 3.826 123.675 119.914 -0.109 0.000 2.539 159 V HA 0.207 4.327 4.120 0.001 0.000 0.292 159 V C -2.060 173.984 176.094 -0.083 0.000 1.045 159 V CA -1.713 60.404 62.300 -0.306 0.000 0.945 159 V CB 1.567 33.558 31.823 0.280 0.000 0.993 159 V HN 0.380 nan 8.190 nan 0.000 0.464 160 P HA 0.262 nan 4.420 nan 0.000 0.263 160 P C 0.744 178.037 177.300 -0.012 0.000 1.276 160 P CA 1.029 64.104 63.100 -0.042 0.000 0.986 160 P CB 0.108 31.813 31.700 0.010 0.000 1.105 161 G N 1.348 110.142 108.800 -0.009 0.000 2.205 161 G HA2 -0.235 3.726 3.960 0.001 0.000 0.180 161 G HA3 -0.235 3.726 3.960 0.001 0.000 0.180 161 G C 0.397 175.223 174.900 -0.123 0.000 1.004 161 G CA -0.499 44.522 45.100 -0.131 0.000 0.670 161 G HN 0.425 nan 8.290 nan 0.000 0.496 162 F N 1.625 121.695 119.950 0.199 0.000 2.706 162 F HA 0.203 4.731 4.527 0.001 0.000 0.313 162 F C 2.375 178.010 175.800 -0.275 0.000 1.096 162 F CA 0.785 58.788 58.000 0.004 0.000 1.219 162 F CB 0.685 39.674 39.000 -0.018 0.000 1.051 162 F HN 0.212 nan 8.300 nan 0.000 0.568 163 S N 1.438 117.209 115.700 0.118 0.000 2.387 163 S HA -0.262 4.209 4.470 0.001 0.000 0.230 163 S C 1.988 176.571 174.600 -0.029 0.000 1.035 163 S CA 1.504 59.729 58.200 0.042 0.000 1.014 163 S CB -1.185 62.066 63.200 0.084 0.000 0.836 163 S HN 0.660 nan 8.310 nan 0.000 0.466 164 W N 2.482 123.816 121.300 0.056 0.000 2.341 164 W HA 0.086 4.746 4.660 0.001 0.000 0.283 164 W C 0.340 176.899 176.519 0.068 0.000 1.215 164 W CA 0.149 57.518 57.345 0.039 0.000 1.211 164 W CB -1.708 27.756 29.460 0.007 0.000 1.131 164 W HN 0.065 nan 8.180 nan 0.000 0.552 165 V N 2.641 121.992 119.914 -0.938 0.000 3.139 165 V HA 0.119 4.240 4.120 0.001 0.000 0.307 165 V C 0.447 176.386 176.094 -0.258 0.000 1.095 165 V CA 0.685 62.532 62.300 -0.755 0.000 1.160 165 V CB 0.802 32.196 31.823 -0.715 0.000 1.003 165 V HN 0.025 nan 8.190 nan 0.000 0.489 166 T N 4.520 118.978 114.554 -0.160 0.000 2.985 166 T HA 0.334 4.685 4.350 0.001 0.000 0.315 166 T C -2.669 171.995 174.700 -0.060 0.000 1.001 166 T CA -0.966 61.090 62.100 -0.074 0.000 1.016 166 T CB 1.524 70.376 68.868 -0.027 0.000 0.993 166 T HN 0.456 nan 8.240 nan 0.000 0.454 167 P HA 0.024 nan 4.420 nan 0.000 0.255 167 P C 0.782 178.061 177.300 -0.034 0.000 1.173 167 P CA -0.017 63.060 63.100 -0.038 0.000 0.780 167 P CB -0.083 31.593 31.700 -0.039 0.000 0.758 168 C N 3.891 123.172 119.300 -0.031 0.000 3.183 168 C HA 0.469 4.930 4.460 0.001 0.000 0.285 168 C C 0.590 175.562 174.990 -0.031 0.000 1.313 168 C CA -0.608 58.394 59.018 -0.027 0.000 1.711 168 C CB -0.976 26.750 27.740 -0.022 0.000 2.135 168 C HN 0.498 nan 8.230 nan 0.000 0.651 169 I N -0.665 119.884 120.570 -0.035 0.000 2.722 169 I HA 0.608 4.779 4.170 0.001 0.000 0.295 169 I C -0.776 175.319 176.117 -0.037 0.000 1.161 169 I CA -0.466 60.813 61.300 -0.035 0.000 1.032 169 I CB 1.445 39.423 38.000 -0.037 0.000 1.244 169 I HN -0.025 nan 8.210 nan 0.000 0.421 170 S N 3.218 118.900 115.700 -0.031 0.000 2.693 170 S HA 0.646 5.116 4.470 0.001 0.000 0.276 170 S C 1.339 175.927 174.600 -0.020 0.000 1.192 170 S CA 0.048 58.232 58.200 -0.028 0.000 0.994 170 S CB 1.655 64.840 63.200 -0.026 0.000 1.012 170 S HN 0.902 nan 8.310 nan 0.000 0.550 171 A N 0.683 123.495 122.820 -0.013 0.000 2.216 171 A HA 0.008 4.328 4.320 0.001 0.000 0.214 171 A C 1.640 179.268 177.584 0.074 0.000 1.160 171 A CA 1.321 53.364 52.037 0.009 0.000 0.725 171 A CB -0.297 18.707 19.000 0.006 0.000 0.784 171 A HN 0.511 nan 8.150 nan 0.000 0.472 172 K N -0.046 120.381 120.400 0.045 0.000 2.374 172 K HA 0.095 4.416 4.320 0.001 0.000 0.196 172 K C 0.263 176.856 176.600 -0.011 0.000 1.023 172 K CA 0.519 56.825 56.287 0.031 0.000 1.103 172 K CB 0.185 32.647 32.500 -0.062 0.000 0.848 172 K HN 0.386 nan 8.250 nan 0.000 0.528 173 D N -0.579 119.840 120.400 0.031 0.000 2.441 173 D HA 0.101 4.741 4.640 0.001 0.000 0.210 173 D C -0.127 176.216 176.300 0.071 0.000 1.102 173 D CA 0.047 54.063 54.000 0.028 0.000 0.840 173 D CB 1.080 41.878 40.800 -0.003 0.000 0.990 173 D HN 0.179 nan 8.370 nan 0.000 0.505 174 I N 1.242 121.855 120.570 0.072 0.000 2.474 174 I HA 0.319 4.489 4.170 0.001 0.000 0.294 174 I C -1.396 174.730 176.117 0.015 0.000 1.005 174 I CA -0.636 60.663 61.300 -0.001 0.000 1.113 174 I CB 2.070 39.971 38.000 -0.164 0.000 1.289 174 I HN -0.413 nan 8.210 nan 0.000 0.436 175 V N 7.114 127.024 119.914 -0.006 0.000 2.789 175 V HA 0.437 4.557 4.120 0.001 0.000 0.311 175 V C -1.216 174.895 176.094 0.028 0.000 1.073 175 V CA -0.519 61.805 62.300 0.040 0.000 0.921 175 V CB 2.046 33.954 31.823 0.141 0.000 1.009 175 V HN 0.538 nan 8.190 nan 0.000 0.426 176 Y N 4.068 124.495 120.300 0.213 0.000 2.387 176 Y HA 0.729 5.279 4.550 0.001 0.000 0.330 176 Y C 0.165 176.227 175.900 0.271 0.000 1.133 176 Y CA -0.830 57.412 58.100 0.238 0.000 1.152 176 Y CB 1.693 40.269 38.460 0.193 0.000 1.215 176 Y HN 0.382 nan 8.280 nan 0.000 0.466 177 I N 1.276 122.074 120.570 0.379 0.000 2.534 177 I HA 0.479 4.649 4.170 0.001 0.000 0.288 177 I C 0.476 176.672 176.117 0.131 0.000 1.077 177 I CA -0.530 60.895 61.300 0.208 0.000 1.051 177 I CB 2.129 40.131 38.000 0.003 0.000 1.234 177 I HN 0.782 nan 8.210 nan 0.000 0.425 178 G N 5.028 113.902 108.800 0.124 0.000 2.213 178 G HA2 -0.203 3.758 3.960 0.001 0.000 0.226 178 G HA3 -0.203 3.758 3.960 0.001 0.000 0.226 178 G C 0.280 175.203 174.900 0.039 0.000 0.992 178 G CA -0.591 44.546 45.100 0.061 0.000 0.632 178 G HN 0.494 nan 8.290 nan 0.000 0.511 179 L N 0.517 121.769 121.223 0.048 0.000 2.667 179 L HA 0.133 4.473 4.340 0.001 0.000 0.296 179 L C 1.831 178.681 176.870 -0.032 0.000 1.252 179 L CA 1.710 56.528 54.840 -0.037 0.000 0.891 179 L CB 0.169 42.169 42.059 -0.097 0.000 1.141 179 L HN 0.708 nan 8.230 nan 0.000 0.501 180 R N 0.327 120.786 120.500 -0.069 0.000 2.570 180 R HA 0.099 4.440 4.340 0.001 0.000 0.203 180 R C -0.351 175.928 176.300 -0.035 0.000 0.968 180 R CA -0.321 55.754 56.100 -0.041 0.000 1.514 180 R CB 0.191 30.475 30.300 -0.028 0.000 1.719 180 R HN 0.522 nan 8.270 nan 0.000 0.503 181 D N 1.924 122.302 120.400 -0.037 0.000 2.441 181 D HA 0.295 4.936 4.640 0.001 0.000 0.287 181 D C -1.145 175.206 176.300 0.085 0.000 1.198 181 D CA -0.359 53.668 54.000 0.046 0.000 0.894 181 D CB 1.469 42.347 40.800 0.130 0.000 1.070 181 D HN 0.066 nan 8.370 nan 0.000 0.499 182 V N 2.119 122.033 119.914 0.001 0.000 2.612 182 V HA 0.408 4.529 4.120 0.001 0.000 0.301 182 V C 0.483 176.568 176.094 -0.015 0.000 1.046 182 V CA -0.854 61.434 62.300 -0.021 0.000 0.946 182 V CB 1.848 33.622 31.823 -0.082 0.000 1.003 182 V HN 0.347 nan 8.190 nan 0.000 0.459 183 D N 4.050 124.445 120.400 -0.008 0.000 2.411 183 D HA 0.284 4.925 4.640 0.001 0.000 0.251 183 D C -1.603 174.708 176.300 0.018 0.000 1.201 183 D CA -1.646 52.351 54.000 -0.004 0.000 0.996 183 D CB 0.822 41.617 40.800 -0.008 0.000 1.101 183 D HN 0.226 nan 8.370 nan 0.000 0.504 184 P HA -0.020 nan 4.420 nan 0.000 0.216 184 P C 1.314 178.666 177.300 0.087 0.000 1.153 184 P CA 1.303 64.425 63.100 0.037 0.000 0.844 184 P CB 0.185 31.884 31.700 -0.002 0.000 0.787 185 G N 0.299 109.124 108.800 0.042 0.000 2.484 185 G HA2 -0.249 3.711 3.960 0.001 0.000 0.215 185 G HA3 -0.249 3.711 3.960 0.001 0.000 0.215 185 G C 1.445 176.401 174.900 0.093 0.000 1.219 185 G CA 0.698 45.832 45.100 0.056 0.000 0.791 185 G HN 0.244 nan 8.290 nan 0.000 0.550 186 E N -0.464 119.752 120.200 0.027 0.000 2.097 186 E HA -0.232 4.118 4.350 0.001 0.000 0.196 186 E C 2.180 178.760 176.600 -0.035 0.000 1.000 186 E CA 1.082 57.466 56.400 -0.025 0.000 0.804 186 E CB -0.331 29.329 29.700 -0.065 0.000 0.740 186 E HN 0.594 nan 8.360 nan 0.000 0.454 187 H N -0.175 118.851 119.070 -0.072 0.000 2.321 187 H HA -0.192 4.365 4.556 0.001 0.000 0.300 187 H C 2.102 177.406 175.328 -0.039 0.000 1.087 187 H CA 1.815 57.802 56.048 -0.102 0.000 1.319 187 H CB -0.208 29.509 29.762 -0.074 0.000 1.379 187 H HN 0.217 nan 8.280 nan 0.000 0.501 188 Y N 1.487 121.752 120.300 -0.059 0.000 2.030 188 Y HA -0.268 4.283 4.550 0.001 0.000 0.274 188 Y C 2.808 178.629 175.900 -0.131 0.000 1.153 188 Y CA 2.159 60.209 58.100 -0.084 0.000 1.115 188 Y CB -0.821 37.628 38.460 -0.019 0.000 0.969 188 Y HN 0.147 nan 8.280 nan 0.000 0.488 189 I N 0.562 121.091 120.570 -0.068 0.000 2.145 189 I HA -0.363 3.808 4.170 0.001 0.000 0.244 189 I C 2.538 178.528 176.117 -0.212 0.000 1.075 189 I CA 2.230 63.440 61.300 -0.150 0.000 1.332 189 I CB -0.704 37.273 38.000 -0.039 0.000 1.033 189 I HN 0.500 nan 8.210 nan 0.000 0.410 190 I N -1.176 119.265 120.570 -0.215 0.000 2.353 190 I HA -0.189 3.981 4.170 0.001 0.000 0.248 190 I C 2.406 178.397 176.117 -0.210 0.000 1.119 190 I CA 1.338 62.526 61.300 -0.187 0.000 1.417 190 I CB -0.444 37.413 38.000 -0.238 0.000 1.078 190 I HN 0.020 nan 8.210 nan 0.000 0.421 191 K N 1.329 121.521 120.400 -0.347 0.000 2.057 191 K HA -0.047 4.273 4.320 0.001 0.000 0.206 191 K C 2.143 178.580 176.600 -0.272 0.000 1.050 191 K CA 1.925 58.028 56.287 -0.307 0.000 0.935 191 K CB -1.001 31.244 32.500 -0.426 0.000 0.715 191 K HN 0.392 nan 8.250 nan 0.000 0.439 192 T N 1.489 115.796 114.554 -0.412 0.000 2.962 192 T HA -0.062 4.289 4.350 0.001 0.000 0.270 192 T C 1.252 175.818 174.700 -0.222 0.000 1.088 192 T CA 0.828 62.685 62.100 -0.405 0.000 1.127 192 T CB 0.029 68.487 68.868 -0.683 0.000 0.883 192 T HN -0.040 nan 8.240 nan 0.000 0.493 193 L N 0.279 121.397 121.223 -0.174 0.000 2.769 193 L HA 0.422 4.763 4.340 0.001 0.000 0.240 193 L C 1.486 178.325 176.870 -0.052 0.000 1.163 193 L CA -0.032 54.750 54.840 -0.097 0.000 0.962 193 L CB -0.509 41.502 42.059 -0.080 0.000 1.258 193 L HN 0.271 nan 8.230 nan 0.000 0.513 194 G N 1.112 109.879 108.800 -0.056 0.000 2.412 194 G HA2 -0.306 3.654 3.960 0.001 0.000 0.297 194 G HA3 -0.306 3.654 3.960 0.001 0.000 0.297 194 G C 0.354 175.269 174.900 0.024 0.000 0.965 194 G CA 0.199 45.289 45.100 -0.017 0.000 1.134 194 G HN 0.349 nan 8.290 nan 0.000 0.511 195 I N -0.328 120.272 120.570 0.049 0.000 2.441 195 I HA 0.203 4.374 4.170 0.001 0.000 0.287 195 I C 0.788 176.955 176.117 0.083 0.000 1.049 195 I CA -0.747 60.607 61.300 0.090 0.000 1.381 195 I CB 1.160 39.227 38.000 0.112 0.000 1.409 195 I HN 0.064 nan 8.210 nan 0.000 0.523 196 K N 7.691 128.038 120.400 -0.088 0.000 2.378 196 K HA 0.175 4.495 4.320 0.001 0.000 0.288 196 K C -1.171 175.334 176.600 -0.158 0.000 1.057 196 K CA 0.201 56.242 56.287 -0.410 0.000 0.971 196 K CB 0.129 31.936 32.500 -1.153 0.000 0.975 196 K HN 0.411 nan 8.250 nan 0.000 0.475 197 Y N 1.488 121.621 120.300 -0.278 0.000 2.609 197 Y HA 0.680 5.230 4.550 0.001 0.000 0.342 197 Y C -1.233 174.439 175.900 -0.380 0.000 1.058 197 Y CA -1.660 56.393 58.100 -0.078 0.000 1.055 197 Y CB 1.124 39.615 38.460 0.053 0.000 1.292 197 Y HN 0.273 nan 8.280 nan 0.000 0.476 198 F N 1.830 121.899 119.950 0.198 0.000 2.686 198 F HA 0.428 4.956 4.527 0.000 0.000 0.365 198 F C 0.254 176.142 175.800 0.147 0.000 1.196 198 F CA -0.806 57.242 58.000 0.081 0.000 1.198 198 F CB 1.199 40.200 39.000 0.002 0.000 1.454 198 F HN 0.711 nan 8.300 nan 0.000 0.539 199 S N 1.809 117.691 115.700 0.302 0.000 2.596 199 S HA 0.103 4.573 4.470 0.001 0.000 0.260 199 S C 1.478 176.164 174.600 0.143 0.000 1.336 199 S CA -0.679 57.637 58.200 0.193 0.000 0.993 199 S CB 0.739 64.041 63.200 0.171 0.000 0.923 199 S HN 0.475 nan 8.310 nan 0.000 0.567 200 M N 1.313 120.967 119.600 0.090 0.000 2.435 200 M HA -0.057 4.424 4.480 0.001 0.000 0.262 200 M C 1.990 178.332 176.300 0.069 0.000 1.065 200 M CA 1.177 56.521 55.300 0.073 0.000 1.076 200 M CB -2.313 30.316 32.600 0.048 0.000 1.403 200 M HN 0.848 nan 8.290 nan 0.000 0.454 201 T N 0.134 114.730 114.554 0.071 0.000 2.668 201 T HA -0.117 4.234 4.350 0.001 0.000 0.262 201 T C 1.707 176.443 174.700 0.059 0.000 1.045 201 T CA 1.386 63.519 62.100 0.055 0.000 1.152 201 T CB -0.110 68.789 68.868 0.052 0.000 0.864 201 T HN 0.275 nan 8.240 nan 0.000 0.419 202 E N 0.796 121.040 120.200 0.073 0.000 2.118 202 E HA -0.087 4.264 4.350 0.001 0.000 0.195 202 E C 2.284 178.956 176.600 0.119 0.000 0.992 202 E CA 0.631 57.079 56.400 0.080 0.000 0.804 202 E CB -0.716 29.023 29.700 0.065 0.000 0.741 202 E HN 0.269 nan 8.360 nan 0.000 0.458 203 V N 1.533 121.522 119.914 0.126 0.000 2.237 203 V HA -0.271 3.850 4.120 0.001 0.000 0.245 203 V C 1.603 177.727 176.094 0.049 0.000 1.046 203 V CA 2.077 64.429 62.300 0.086 0.000 1.007 203 V CB -0.614 31.251 31.823 0.071 0.000 0.638 203 V HN 0.224 nan 8.190 nan 0.000 0.445 204 D N -0.065 120.362 120.400 0.046 0.000 2.203 204 D HA -0.222 4.419 4.640 0.001 0.000 0.199 204 D C 2.058 178.373 176.300 0.024 0.000 0.997 204 D CA 1.786 55.805 54.000 0.031 0.000 0.863 204 D CB -0.153 40.666 40.800 0.031 0.000 0.928 204 D HN 0.558 nan 8.370 nan 0.000 0.458 205 K N 0.607 121.026 120.400 0.031 0.000 2.020 205 K HA -0.019 4.302 4.320 0.001 0.000 0.206 205 K C 2.263 178.876 176.600 0.022 0.000 1.038 205 K CA 0.424 56.725 56.287 0.024 0.000 0.947 205 K CB -0.152 32.362 32.500 0.024 0.000 0.744 205 K HN 0.075 nan 8.250 nan 0.000 0.442 206 L N 0.484 121.729 121.223 0.036 0.000 2.240 206 L HA 0.127 4.468 4.340 0.001 0.000 0.211 206 L C 0.737 177.608 176.870 0.002 0.000 1.106 206 L CA 0.473 55.331 54.840 0.030 0.000 0.793 206 L CB -0.569 41.529 42.059 0.066 0.000 0.927 206 L HN 0.626 nan 8.230 nan 0.000 0.446 207 G N 0.429 109.226 108.800 -0.005 0.000 3.172 207 G HA2 -0.222 3.738 3.960 0.001 0.000 0.686 207 G HA3 -0.222 3.738 3.960 0.001 0.000 0.686 207 G C 0.215 175.071 174.900 -0.074 0.000 1.009 207 G CA -0.253 44.820 45.100 -0.044 0.000 0.787 207 G HN 0.044 nan 8.290 nan 0.000 0.559 208 I N 2.668 123.184 120.570 -0.089 0.000 2.285 208 I HA -0.181 3.989 4.170 0.001 0.000 0.253 208 I C 2.603 178.652 176.117 -0.114 0.000 1.104 208 I CA 3.435 64.681 61.300 -0.090 0.000 1.372 208 I CB -0.471 37.494 38.000 -0.058 0.000 1.057 208 I HN 0.994 nan 8.210 nan 0.000 0.431 209 G N -0.347 108.280 108.800 -0.289 0.000 2.446 209 G HA2 -0.366 3.595 3.960 0.001 0.000 0.217 209 G HA3 -0.366 3.595 3.960 0.001 0.000 0.217 209 G C 1.704 176.605 174.900 0.001 0.000 1.168 209 G CA 1.120 46.050 45.100 -0.283 0.000 0.771 209 G HN 0.370 nan 8.290 nan 0.000 0.551 210 K N 0.293 120.673 120.400 -0.032 0.000 2.366 210 K HA 0.174 4.494 4.320 0.001 0.000 0.198 210 K C 2.322 178.893 176.600 -0.050 0.000 1.044 210 K CA 0.471 56.757 56.287 -0.002 0.000 0.973 210 K CB -0.358 32.150 32.500 0.014 0.000 0.767 210 K HN 0.176 nan 8.250 nan 0.000 0.475 211 V N 0.866 120.696 119.914 -0.140 0.000 2.427 211 V HA -0.230 3.891 4.120 0.001 0.000 0.248 211 V C 2.144 177.881 176.094 -0.594 0.000 1.051 211 V CA 1.489 63.507 62.300 -0.469 0.000 1.048 211 V CB -0.415 31.126 31.823 -0.470 0.000 0.666 211 V HN 0.320 nan 8.190 nan 0.000 0.456 212 M N -0.666 118.738 119.600 -0.327 0.000 2.156 212 M HA -0.081 4.400 4.480 0.001 0.000 0.264 212 M C 2.124 178.240 176.300 -0.306 0.000 1.067 212 M CA 1.359 56.378 55.300 -0.468 0.000 1.131 212 M CB -1.306 31.116 32.600 -0.297 0.000 1.368 212 M HN 0.410 nan 8.290 nan 0.000 0.416 213 E N 0.310 120.490 120.200 -0.032 0.000 2.118 213 E HA -0.211 4.140 4.350 0.001 0.000 0.195 213 E C 1.925 178.580 176.600 0.091 0.000 0.992 213 E CA 1.239 57.699 56.400 0.100 0.000 0.804 213 E CB -0.106 29.651 29.700 0.095 0.000 0.741 213 E HN 0.612 nan 8.360 nan 0.000 0.458 214 E N -0.163 120.051 120.200 0.024 0.000 2.122 214 E HA -0.082 4.269 4.350 0.001 0.000 0.190 214 E C 2.134 178.817 176.600 0.138 0.000 0.977 214 E CA 0.822 57.296 56.400 0.123 0.000 0.820 214 E CB 0.013 29.851 29.700 0.230 0.000 0.770 214 E HN 0.066 nan 8.360 nan 0.000 0.462 215 T N 0.025 114.511 114.554 -0.114 0.000 2.833 215 T HA -0.118 4.232 4.350 0.001 0.000 0.269 215 T C 1.282 176.030 174.700 0.080 0.000 1.054 215 T CA 0.984 63.025 62.100 -0.100 0.000 1.135 215 T CB -0.098 68.480 68.868 -0.482 0.000 0.869 215 T HN 0.020 nan 8.240 nan 0.000 0.466 216 F N 1.644 121.625 119.950 0.051 0.000 2.270 216 F HA 0.131 4.658 4.527 0.001 0.000 0.295 216 F C 2.844 178.688 175.800 0.073 0.000 1.087 216 F CA 0.898 58.926 58.000 0.047 0.000 1.365 216 F CB -1.007 37.994 39.000 0.003 0.000 1.056 216 F HN 0.213 nan 8.300 nan 0.000 0.506 217 S N -1.397 114.474 115.700 0.286 0.000 2.555 217 S HA -0.174 4.296 4.470 0.001 0.000 0.230 217 S C 1.728 176.452 174.600 0.206 0.000 0.978 217 S CA 0.512 58.829 58.200 0.195 0.000 0.934 217 S CB -1.005 62.290 63.200 0.159 0.000 0.766 217 S HN 0.488 nan 8.310 nan 0.000 0.533 218 Y N 1.473 121.841 120.300 0.113 0.000 2.314 218 Y HA 0.387 4.937 4.550 0.001 0.000 0.294 218 Y C 1.752 177.700 175.900 0.079 0.000 1.139 218 Y CA 0.551 58.704 58.100 0.088 0.000 1.162 218 Y CB -0.149 38.374 38.460 0.104 0.000 1.121 218 Y HN 0.169 nan 8.280 nan 0.000 0.529 219 L N -0.205 121.139 121.223 0.200 0.000 2.162 219 L HA -0.027 4.313 4.340 0.001 0.000 0.205 219 L C 1.316 178.206 176.870 0.034 0.000 1.086 219 L CA 0.863 55.748 54.840 0.077 0.000 0.778 219 L CB -0.153 42.036 42.059 0.217 0.000 0.928 219 L HN 0.197 nan 8.230 nan 0.000 0.446 220 L N -0.800 120.474 121.223 0.085 0.000 2.818 220 L HA 0.257 4.598 4.340 0.001 0.000 0.243 220 L C 2.066 178.940 176.870 0.008 0.000 1.185 220 L CA -0.132 54.724 54.840 0.026 0.000 0.988 220 L CB -0.136 41.923 42.059 0.000 0.000 1.292 220 L HN 0.119 nan 8.230 nan 0.000 0.519 221 G N 0.842 109.650 108.800 0.013 0.000 2.511 221 G HA2 -0.205 3.756 3.960 0.001 0.000 0.216 221 G HA3 -0.205 3.756 3.960 0.001 0.000 0.216 221 G C 1.646 176.537 174.900 -0.015 0.000 1.218 221 G CA 0.542 45.646 45.100 0.007 0.000 0.788 221 G HN 0.237 nan 8.290 nan 0.000 0.560 222 R N -0.189 120.291 120.500 -0.033 0.000 2.094 222 R HA 0.128 4.468 4.340 0.001 0.000 0.214 222 R C 0.846 177.129 176.300 -0.029 0.000 1.174 222 R CA 0.693 56.774 56.100 -0.032 0.000 0.919 222 R CB -0.253 30.021 30.300 -0.043 0.000 0.795 222 R HN 0.094 nan 8.270 nan 0.000 0.465 223 K N 1.283 121.664 120.400 -0.033 0.000 2.127 223 K HA 0.150 4.470 4.320 0.001 0.000 0.240 223 K C -0.238 176.344 176.600 -0.030 0.000 1.024 223 K CA -0.213 56.058 56.287 -0.028 0.000 0.918 223 K CB 0.883 33.368 32.500 -0.024 0.000 1.108 223 K HN -0.140 nan 8.250 nan 0.000 0.485 224 K N 1.968 122.350 120.400 -0.031 0.000 2.961 224 K HA 0.091 4.411 4.320 0.001 0.000 0.187 224 K C -0.365 176.213 176.600 -0.036 0.000 1.110 224 K CA -0.421 55.842 56.287 -0.042 0.000 0.968 224 K CB 0.290 32.758 32.500 -0.055 0.000 1.287 224 K HN 0.411 nan 8.250 nan 0.000 0.578 225 R N -0.386 120.098 120.500 -0.026 0.000 2.801 225 R HA 0.340 4.680 4.340 0.001 0.000 0.273 225 R C -2.344 173.932 176.300 -0.040 0.000 1.080 225 R CA -1.510 54.575 56.100 -0.025 0.000 1.197 225 R CB -0.945 29.346 30.300 -0.016 0.000 1.109 225 R HN -0.024 nan 8.270 nan 0.000 0.535 226 P HA 0.191 nan 4.420 nan 0.000 0.269 226 P C -0.485 176.810 177.300 -0.009 0.000 1.209 226 P CA 0.096 63.139 63.100 -0.094 0.000 0.776 226 P CB 0.443 31.974 31.700 -0.282 0.000 0.876 227 I N 1.954 122.560 120.570 0.060 0.000 2.441 227 I HA 0.273 4.444 4.170 0.001 0.000 0.295 227 I C 0.104 176.366 176.117 0.242 0.000 0.994 227 I CA -0.585 60.791 61.300 0.127 0.000 1.144 227 I CB 1.330 39.395 38.000 0.110 0.000 1.314 227 I HN 0.406 nan 8.210 nan 0.000 0.445 228 H N 6.223 125.389 119.070 0.160 0.000 2.725 228 H HA 0.400 4.956 4.556 0.001 0.000 0.283 228 H C -1.226 174.205 175.328 0.172 0.000 1.110 228 H CA -0.684 55.506 56.048 0.237 0.000 1.289 228 H CB 0.977 30.892 29.762 0.255 0.000 1.400 228 H HN 0.386 nan 8.280 nan 0.000 0.493 229 L N 4.229 125.360 121.223 -0.153 0.000 2.278 229 L HA 0.362 4.702 4.340 0.001 0.000 0.287 229 L C -0.378 176.373 176.870 -0.198 0.000 1.072 229 L CA 0.305 55.084 54.840 -0.102 0.000 0.819 229 L CB 1.037 43.065 42.059 -0.052 0.000 1.176 229 L HN 0.541 nan 8.230 nan 0.000 0.435 230 S N 5.620 121.267 115.700 -0.087 0.000 2.475 230 S HA 0.376 4.847 4.470 0.001 0.000 0.249 230 S C -0.692 173.801 174.600 -0.178 0.000 1.298 230 S CA -0.492 57.653 58.200 -0.091 0.000 1.125 230 S CB -0.388 62.805 63.200 -0.011 0.000 1.054 230 S HN 0.442 nan 8.310 nan 0.000 0.484 231 F N 4.106 123.916 119.950 -0.233 0.000 2.438 231 F HA 0.305 4.832 4.527 0.001 0.000 0.360 231 F C 0.516 176.114 175.800 -0.338 0.000 1.118 231 F CA -1.021 56.839 58.000 -0.234 0.000 1.164 231 F CB 0.488 39.387 39.000 -0.168 0.000 1.131 231 F HN 0.383 nan 8.300 nan 0.000 0.527 232 D N 4.887 125.232 120.400 -0.091 0.000 2.274 232 D HA 0.106 4.746 4.640 0.001 0.000 0.239 232 D C 1.009 177.402 176.300 0.155 0.000 1.104 232 D CA -0.087 53.811 54.000 -0.169 0.000 0.840 232 D CB 1.897 42.584 40.800 -0.188 0.000 1.100 232 D HN 0.406 nan 8.370 nan 0.000 0.477 233 V N 3.583 123.560 119.914 0.105 0.000 2.568 233 V HA -0.272 3.848 4.120 0.001 0.000 0.253 233 V C 1.554 177.739 176.094 0.152 0.000 1.072 233 V CA 2.224 64.605 62.300 0.135 0.000 1.084 233 V CB -0.558 31.295 31.823 0.049 0.000 0.676 233 V HN 0.673 nan 8.190 nan 0.000 0.469 234 D N -0.141 120.333 120.400 0.124 0.000 2.338 234 D HA 0.036 4.677 4.640 0.001 0.000 0.239 234 D C 1.758 178.107 176.300 0.082 0.000 1.095 234 D CA 0.857 54.928 54.000 0.117 0.000 0.888 234 D CB -0.262 40.627 40.800 0.149 0.000 0.899 234 D HN 0.315 nan 8.370 nan 0.000 0.525 235 G N -0.174 108.693 108.800 0.110 0.000 2.551 235 G HA2 0.084 4.044 3.960 0.001 0.000 0.216 235 G HA3 0.084 4.044 3.960 0.001 0.000 0.216 235 G C 0.528 175.497 174.900 0.116 0.000 1.137 235 G CA -0.150 44.986 45.100 0.060 0.000 0.798 235 G HN 0.281 nan 8.290 nan 0.000 0.536 236 L N 1.321 122.663 121.223 0.198 0.000 2.295 236 L HA 0.260 4.600 4.340 0.001 0.000 0.285 236 L C -0.138 176.893 176.870 0.267 0.000 1.035 236 L CA -0.870 54.109 54.840 0.232 0.000 0.806 236 L CB 1.544 43.752 42.059 0.248 0.000 1.214 236 L HN 0.094 nan 8.230 nan 0.000 0.426 237 D N 4.697 125.286 120.400 0.315 0.000 2.703 237 D HA -0.097 4.544 4.640 0.001 0.000 0.225 237 D C -1.640 174.765 176.300 0.173 0.000 1.119 237 D CA -0.643 53.502 54.000 0.241 0.000 0.845 237 D CB 1.527 42.483 40.800 0.260 0.000 1.182 237 D HN 0.304 nan 8.370 nan 0.000 0.493 238 P HA -0.169 nan 4.420 nan 0.000 0.218 238 P C 1.428 178.691 177.300 -0.062 0.000 1.146 238 P CA 0.567 63.681 63.100 0.024 0.000 0.820 238 P CB 0.232 31.937 31.700 0.010 0.000 0.778 239 V N -2.414 117.369 119.914 -0.218 0.000 2.867 239 V HA -0.187 3.933 4.120 0.001 0.000 0.260 239 V C 1.509 177.254 176.094 -0.582 0.000 1.099 239 V CA 1.718 63.740 62.300 -0.464 0.000 1.122 239 V CB -1.119 30.270 31.823 -0.724 0.000 0.708 239 V HN 0.070 nan 8.190 nan 0.000 0.490 240 F N -0.531 119.448 119.950 0.049 0.000 2.619 240 F HA 0.147 4.674 4.527 0.000 0.000 0.281 240 F C 1.597 177.432 175.800 0.059 0.000 1.065 240 F CA 0.760 58.797 58.000 0.063 0.000 1.304 240 F CB -0.097 38.974 39.000 0.119 0.000 1.059 240 F HN 0.127 nan 8.300 nan 0.000 0.648 241 T N -1.602 113.083 114.554 0.219 0.000 3.516 241 T HA 0.261 4.612 4.350 0.001 0.000 0.245 241 T C -1.907 172.848 174.700 0.091 0.000 1.077 241 T CA -1.562 60.624 62.100 0.144 0.000 1.222 241 T CB 0.367 69.326 68.868 0.151 0.000 1.045 241 T HN -0.112 nan 8.240 nan 0.000 0.585 242 P HA -0.043 nan 4.420 nan 0.000 0.218 242 P C 1.038 178.364 177.300 0.044 0.000 1.148 242 P CA 0.760 63.883 63.100 0.039 0.000 0.822 242 P CB -0.141 31.568 31.700 0.014 0.000 0.784 243 A N -0.013 122.834 122.820 0.045 0.000 2.900 243 A HA 0.244 4.564 4.320 0.001 0.000 0.246 243 A C 0.442 178.057 177.584 0.052 0.000 1.725 243 A CA 0.442 52.504 52.037 0.042 0.000 1.400 243 A CB -1.254 17.767 19.000 0.035 0.000 0.973 243 A HN 0.147 nan 8.150 nan 0.000 0.635 244 T N -1.925 112.667 114.554 0.063 0.000 2.858 244 T HA 0.545 4.896 4.350 0.001 0.000 0.285 244 T C 1.478 176.229 174.700 0.085 0.000 1.052 244 T CA 0.132 62.280 62.100 0.080 0.000 1.009 244 T CB 1.722 70.650 68.868 0.100 0.000 1.241 244 T HN 0.293 nan 8.240 nan 0.000 0.542 245 G N -0.019 108.846 108.800 0.108 0.000 2.545 245 G HA2 0.127 4.087 3.960 0.001 0.000 0.212 245 G HA3 0.127 4.087 3.960 0.001 0.000 0.212 245 G C 0.428 175.400 174.900 0.121 0.000 1.144 245 G CA 0.226 45.391 45.100 0.108 0.000 0.813 245 G HN 0.620 nan 8.290 nan 0.000 0.531 246 T N 2.628 117.276 114.554 0.157 0.000 3.427 246 T HA 0.414 4.764 4.350 0.001 0.000 0.306 246 T C -2.830 171.999 174.700 0.215 0.000 1.733 246 T CA -0.987 61.219 62.100 0.176 0.000 1.599 246 T CB 1.863 70.822 68.868 0.151 0.000 0.964 246 T HN -0.038 nan 8.240 nan 0.000 0.701 247 P HA 0.323 nan 4.420 nan 0.000 0.271 247 P C -0.858 176.498 177.300 0.093 0.000 1.220 247 P CA -0.268 62.895 63.100 0.104 0.000 0.768 247 P CB 0.800 32.544 31.700 0.073 0.000 0.848 248 V N 4.490 124.446 119.914 0.070 0.000 2.569 248 V HA 0.201 4.321 4.120 0.001 0.000 0.301 248 V C 0.530 176.643 176.094 0.033 0.000 1.044 248 V CA -0.931 61.398 62.300 0.048 0.000 0.874 248 V CB 1.784 33.622 31.823 0.025 0.000 1.002 248 V HN 0.439 nan 8.190 nan 0.000 0.424 249 V N 1.805 121.736 119.914 0.028 0.000 3.432 249 V HA 0.683 4.804 4.120 0.001 0.000 0.304 249 V C 1.258 177.369 176.094 0.029 0.000 1.107 249 V CA 0.533 62.847 62.300 0.024 0.000 1.153 249 V CB 0.230 32.061 31.823 0.014 0.000 1.072 249 V HN 2.002 nan 8.190 nan 0.000 0.485 250 G N 1.056 109.878 108.800 0.037 0.000 2.314 250 G HA2 0.052 4.013 3.960 0.001 0.000 0.292 250 G HA3 0.052 4.013 3.960 0.001 0.000 0.292 250 G C 0.352 175.285 174.900 0.055 0.000 1.059 250 G CA 0.364 45.490 45.100 0.045 0.000 0.982 250 G HN 1.826 nan 8.290 nan 0.000 0.505 251 G N -1.382 107.467 108.800 0.081 0.000 2.795 251 G HA2 0.721 4.681 3.960 0.001 0.000 0.267 251 G HA3 0.721 4.681 3.960 0.001 0.000 0.267 251 G C 0.328 175.302 174.900 0.124 0.000 1.362 251 G CA -1.281 43.872 45.100 0.089 0.000 1.048 251 G HN 0.633 nan 8.290 nan 0.000 0.547 252 L N 0.994 122.284 121.223 0.112 0.000 2.456 252 L HA 0.265 4.606 4.340 0.001 0.000 0.272 252 L C 1.092 178.043 176.870 0.134 0.000 1.189 252 L CA -0.362 54.536 54.840 0.097 0.000 0.846 252 L CB 0.999 43.097 42.059 0.064 0.000 1.111 252 L HN 0.625 nan 8.230 nan 0.000 0.475 253 S N 1.240 116.972 115.700 0.052 0.000 2.730 253 S HA 0.177 4.648 4.470 0.001 0.000 0.284 253 S C 0.750 175.090 174.600 -0.434 0.000 1.153 253 S CA -0.637 57.470 58.200 -0.155 0.000 0.995 253 S CB 0.750 63.953 63.200 0.005 0.000 1.058 253 S HN 0.550 nan 8.310 nan 0.000 0.552 254 Y N 1.383 120.993 120.300 -1.151 0.000 2.097 254 Y HA -0.154 4.397 4.550 0.000 0.000 0.282 254 Y C 2.632 178.356 175.900 -0.293 0.000 1.152 254 Y CA 1.952 59.636 58.100 -0.693 0.000 1.136 254 Y CB -0.302 37.739 38.460 -0.697 0.000 0.975 254 Y HN 0.650 nan 8.280 nan 0.000 0.498 255 R N -0.075 120.367 120.500 -0.097 0.000 2.152 255 R HA -0.157 4.183 4.340 0.001 0.000 0.232 255 R C 2.166 178.440 176.300 -0.044 0.000 1.117 255 R CA 1.690 57.765 56.100 -0.043 0.000 0.981 255 R CB -0.178 30.133 30.300 0.017 0.000 0.870 255 R HN 0.512 nan 8.270 nan 0.000 0.451 256 E N -0.865 119.303 120.200 -0.054 0.000 2.086 256 E HA -0.041 4.310 4.350 0.001 0.000 0.190 256 E C 2.078 178.690 176.600 0.019 0.000 0.975 256 E CA 0.790 57.194 56.400 0.007 0.000 0.813 256 E CB -0.055 29.647 29.700 0.003 0.000 0.768 256 E HN 0.439 nan 8.360 nan 0.000 0.457 257 G N 1.250 110.036 108.800 -0.023 0.000 2.442 257 G HA2 -0.246 3.715 3.960 0.001 0.000 0.219 257 G HA3 -0.246 3.715 3.960 0.001 0.000 0.219 257 G C 1.542 176.440 174.900 -0.003 0.000 1.141 257 G CA 0.567 45.717 45.100 0.082 0.000 0.763 257 G HN 0.078 nan 8.290 nan 0.000 0.554 258 L N -1.295 119.837 121.223 -0.153 0.000 2.044 258 L HA 0.005 4.346 4.340 0.001 0.000 0.205 258 L C 2.544 179.390 176.870 -0.040 0.000 1.075 258 L CA 1.033 55.776 54.840 -0.162 0.000 0.747 258 L CB -0.548 41.355 42.059 -0.261 0.000 0.903 258 L HN 0.254 nan 8.230 nan 0.000 0.435 259 Y N 0.891 121.141 120.300 -0.084 0.000 2.241 259 Y HA -0.270 4.281 4.550 0.002 0.000 0.286 259 Y C 2.305 178.181 175.900 -0.039 0.000 1.166 259 Y CA 1.346 59.417 58.100 -0.047 0.000 1.203 259 Y CB -0.188 38.243 38.460 -0.049 0.000 0.977 259 Y HN 0.054 nan 8.280 nan 0.000 0.529 260 I N -0.519 120.014 120.570 -0.062 0.000 2.163 260 I HA -0.333 3.837 4.170 0.001 0.000 0.240 260 I C 2.566 178.612 176.117 -0.118 0.000 1.081 260 I CA 1.986 63.207 61.300 -0.131 0.000 1.353 260 I CB -0.777 37.189 38.000 -0.056 0.000 1.054 260 I HN 0.365 nan 8.210 nan 0.000 0.407 261 T N -1.523 113.003 114.554 -0.047 0.000 2.737 261 T HA -0.161 4.190 4.350 0.001 0.000 0.265 261 T C 1.621 176.281 174.700 -0.067 0.000 1.038 261 T CA 1.160 63.229 62.100 -0.051 0.000 1.144 261 T CB -0.588 68.231 68.868 -0.081 0.000 0.866 261 T HN 0.381 nan 8.240 nan 0.000 0.434 262 E N 1.001 121.146 120.200 -0.091 0.000 2.160 262 E HA -0.161 4.189 4.350 0.001 0.000 0.195 262 E C 2.408 178.986 176.600 -0.037 0.000 0.991 262 E CA 1.127 57.501 56.400 -0.044 0.000 0.810 262 E CB -0.128 29.540 29.700 -0.053 0.000 0.742 262 E HN 0.552 nan 8.360 nan 0.000 0.466 263 E N 0.593 120.691 120.200 -0.169 0.000 2.072 263 E HA -0.101 4.249 4.350 0.001 0.000 0.190 263 E C 2.161 178.824 176.600 0.105 0.000 0.982 263 E CA 0.419 56.762 56.400 -0.094 0.000 0.803 263 E CB -0.002 29.544 29.700 -0.256 0.000 0.755 263 E HN 0.241 nan 8.360 nan 0.000 0.453 264 I N 0.758 121.403 120.570 0.123 0.000 2.286 264 I HA -0.267 3.904 4.170 0.001 0.000 0.248 264 I C 2.360 178.501 176.117 0.041 0.000 1.115 264 I CA 1.015 62.410 61.300 0.159 0.000 1.392 264 I CB -1.258 36.793 38.000 0.084 0.000 1.065 264 I HN 0.123 nan 8.210 nan 0.000 0.418 265 Y N 2.598 122.852 120.300 -0.077 0.000 2.089 265 Y HA -0.256 4.294 4.550 0.001 0.000 0.282 265 Y C 2.547 178.419 175.900 -0.047 0.000 1.139 265 Y CA 1.767 59.823 58.100 -0.072 0.000 1.123 265 Y CB -0.515 37.906 38.460 -0.065 0.000 0.980 265 Y HN 0.046 nan 8.280 nan 0.000 0.493 266 K N -0.481 119.786 120.400 -0.222 0.000 2.144 266 K HA -0.258 4.063 4.320 0.001 0.000 0.209 266 K C 2.109 178.511 176.600 -0.330 0.000 1.047 266 K CA 2.367 58.473 56.287 -0.303 0.000 0.927 266 K CB -0.633 31.793 32.500 -0.123 0.000 0.716 266 K HN 0.647 nan 8.250 nan 0.000 0.454 267 T N -2.626 111.737 114.554 -0.320 0.000 2.746 267 T HA -0.088 4.263 4.350 0.001 0.000 0.267 267 T C 1.676 176.215 174.700 -0.269 0.000 1.039 267 T CA 1.450 63.333 62.100 -0.362 0.000 1.142 267 T CB -0.468 68.120 68.868 -0.466 0.000 0.866 267 T HN 0.437 nan 8.240 nan 0.000 0.444 268 G N 0.917 109.566 108.800 -0.252 0.000 2.157 268 G HA2 -0.197 3.763 3.960 0.001 0.000 0.248 268 G HA3 -0.197 3.763 3.960 0.001 0.000 0.248 268 G C 0.619 175.470 174.900 -0.082 0.000 0.979 268 G CA 0.346 45.338 45.100 -0.181 0.000 0.650 268 G HN 0.603 nan 8.290 nan 0.000 0.529 269 L N -0.315 120.858 121.223 -0.084 0.000 2.640 269 L HA 0.409 4.750 4.340 0.001 0.000 0.230 269 L C 1.274 178.150 176.870 0.009 0.000 1.123 269 L CA -0.585 54.230 54.840 -0.041 0.000 0.900 269 L CB 0.128 42.148 42.059 -0.065 0.000 1.146 269 L HN 0.231 nan 8.230 nan 0.000 0.484 270 L N 0.418 121.654 121.223 0.021 0.000 2.660 270 L HA -0.104 4.237 4.340 0.001 0.000 0.272 270 L C 1.201 178.123 176.870 0.087 0.000 1.194 270 L CA 0.844 55.707 54.840 0.040 0.000 0.945 270 L CB 0.786 42.834 42.059 -0.019 0.000 1.212 270 L HN 0.008 nan 8.230 nan 0.000 0.490 271 S N 2.721 118.490 115.700 0.115 0.000 2.591 271 S HA 0.437 4.908 4.470 0.001 0.000 0.235 271 S C 0.543 175.157 174.600 0.024 0.000 1.074 271 S CA 0.366 58.644 58.200 0.131 0.000 0.925 271 S CB 0.114 63.466 63.200 0.253 0.000 0.818 271 S HN 0.813 nan 8.310 nan 0.000 0.535 272 G N 1.400 110.233 108.800 0.055 0.000 2.732 272 G HA2 0.609 4.570 3.960 0.001 0.000 0.295 272 G HA3 0.609 4.570 3.960 0.001 0.000 0.295 272 G C -1.434 173.383 174.900 -0.138 0.000 1.456 272 G CA -0.492 44.554 45.100 -0.090 0.000 1.050 272 G HN 0.391 nan 8.290 nan 0.000 0.525 273 L N 1.265 122.432 121.223 -0.094 0.000 2.416 273 L HA 0.733 5.073 4.340 0.001 0.000 0.263 273 L C -0.881 175.916 176.870 -0.122 0.000 1.065 273 L CA -0.931 53.838 54.840 -0.119 0.000 0.798 273 L CB 2.073 44.126 42.059 -0.010 0.000 1.267 273 L HN 0.348 nan 8.230 nan 0.000 0.467 274 D N 2.310 122.661 120.400 -0.082 0.000 2.419 274 D HA 0.258 4.898 4.640 0.001 0.000 0.219 274 D C -1.155 175.132 176.300 -0.023 0.000 1.349 274 D CA -0.244 53.741 54.000 -0.026 0.000 0.964 274 D CB 1.688 42.486 40.800 -0.003 0.000 1.463 274 D HN 0.139 nan 8.370 nan 0.000 0.573 275 I N 4.065 124.620 120.570 -0.025 0.000 2.347 275 I HA 0.299 4.470 4.170 0.001 0.000 0.283 275 I C 0.168 176.250 176.117 -0.058 0.000 1.058 275 I CA -0.239 61.029 61.300 -0.054 0.000 1.202 275 I CB 0.519 38.482 38.000 -0.062 0.000 1.386 275 I HN 0.218 nan 8.210 nan 0.000 0.475 276 M N 4.286 123.811 119.600 -0.126 0.000 2.777 276 M HA 0.436 4.917 4.480 0.001 0.000 0.307 276 M C 0.836 177.086 176.300 -0.083 0.000 1.228 276 M CA -0.411 54.815 55.300 -0.124 0.000 0.871 276 M CB 1.087 33.519 32.600 -0.280 0.000 1.721 276 M HN 0.290 nan 8.290 nan 0.000 0.487 277 E N -1.235 118.959 120.200 -0.011 0.000 3.496 277 E HA -0.118 4.233 4.350 0.001 0.000 0.300 277 E C -0.764 175.862 176.600 0.044 0.000 0.877 277 E CA 0.340 56.763 56.400 0.039 0.000 1.050 277 E CB -2.250 27.478 29.700 0.046 0.000 1.532 277 E HN 0.501 nan 8.360 nan 0.000 0.447 278 V N 2.264 122.195 119.914 0.029 0.000 2.415 278 V HA 0.130 4.250 4.120 0.001 0.000 0.267 278 V C 0.767 176.883 176.094 0.036 0.000 1.042 278 V CA -0.064 62.254 62.300 0.029 0.000 1.000 278 V CB 0.926 32.758 31.823 0.015 0.000 1.015 278 V HN 0.123 nan 8.190 nan 0.000 0.478 279 N N 7.508 126.231 118.700 0.039 0.000 2.626 279 N HA 0.348 5.088 4.740 0.001 0.000 0.242 279 N C -1.996 173.531 175.510 0.029 0.000 1.005 279 N CA -2.018 51.053 53.050 0.035 0.000 0.905 279 N CB 2.419 40.930 38.487 0.040 0.000 1.128 279 N HN 0.179 nan 8.380 nan 0.000 0.512 280 P HA -0.157 nan 4.420 nan 0.000 0.214 280 P C 1.450 178.760 177.300 0.017 0.000 1.163 280 P CA 1.978 65.090 63.100 0.019 0.000 0.883 280 P CB 0.046 31.756 31.700 0.016 0.000 0.788 281 T N -1.747 112.816 114.554 0.015 0.000 2.721 281 T HA -0.190 4.161 4.350 0.001 0.000 0.268 281 T C 1.331 176.039 174.700 0.014 0.000 1.038 281 T CA 1.205 63.312 62.100 0.012 0.000 1.145 281 T CB -1.557 67.317 68.868 0.010 0.000 0.858 281 T HN 0.038 nan 8.240 nan 0.000 0.459 282 L N 1.788 123.022 121.223 0.019 0.000 2.855 282 L HA 0.381 4.721 4.340 0.001 0.000 0.245 282 L C 1.075 177.957 176.870 0.020 0.000 1.276 282 L CA -0.479 54.374 54.840 0.021 0.000 1.118 282 L CB -0.647 41.429 42.059 0.029 0.000 1.444 282 L HN 0.376 nan 8.230 nan 0.000 0.440 283 G N -0.554 108.255 108.800 0.016 0.000 2.422 283 G HA2 0.233 4.194 3.960 0.001 0.000 0.317 283 G HA3 0.233 4.194 3.960 0.001 0.000 0.317 283 G C 0.698 175.603 174.900 0.008 0.000 1.210 283 G CA -0.483 44.625 45.100 0.013 0.000 0.930 283 G HN -0.037 nan 8.290 nan 0.000 0.468 284 K N 0.501 120.905 120.400 0.006 0.000 2.152 284 K HA -0.057 4.263 4.320 0.001 0.000 0.206 284 K C 1.379 177.979 176.600 0.001 0.000 1.048 284 K CA 1.355 57.643 56.287 0.003 0.000 0.933 284 K CB -0.104 32.396 32.500 0.000 0.000 0.721 284 K HN 0.712 nan 8.250 nan 0.000 0.447 285 T N -3.657 110.897 114.554 0.000 0.000 2.916 285 T HA 0.336 4.686 4.350 0.001 0.000 0.305 285 T C -2.599 172.102 174.700 0.001 0.000 1.119 285 T CA -1.926 60.174 62.100 -0.001 0.000 1.008 285 T CB 2.493 71.358 68.868 -0.004 0.000 1.129 285 T HN -0.319 nan 8.240 nan 0.000 0.480 286 P HA -0.149 nan 4.420 nan 0.000 0.218 286 P C 1.370 178.672 177.300 0.002 0.000 1.146 286 P CA 1.329 64.430 63.100 0.002 0.000 0.813 286 P CB 0.162 31.863 31.700 0.001 0.000 0.778 287 E N 1.047 121.247 120.200 -0.000 0.000 2.051 287 E HA -0.227 4.124 4.350 0.001 0.000 0.192 287 E C 1.700 178.300 176.600 0.001 0.000 0.991 287 E CA 1.638 58.036 56.400 -0.002 0.000 0.799 287 E CB -1.283 28.413 29.700 -0.007 0.000 0.748 287 E HN 0.268 nan 8.360 nan 0.000 0.449 288 E N 0.281 120.481 120.200 0.001 0.000 2.160 288 E HA -0.126 4.224 4.350 0.001 0.000 0.195 288 E C 2.155 178.764 176.600 0.016 0.000 0.991 288 E CA 1.475 57.878 56.400 0.005 0.000 0.810 288 E CB -0.039 29.663 29.700 0.004 0.000 0.742 288 E HN 0.251 nan 8.360 nan 0.000 0.466 289 V N 1.148 121.071 119.914 0.014 0.000 2.871 289 V HA -0.138 3.983 4.120 0.001 0.000 0.256 289 V C 2.149 178.254 176.094 0.018 0.000 1.082 289 V CA 1.649 63.960 62.300 0.017 0.000 1.105 289 V CB -0.380 31.452 31.823 0.014 0.000 0.713 289 V HN 0.262 nan 8.190 nan 0.000 0.473 290 T N -0.608 113.955 114.554 0.014 0.000 2.894 290 T HA -0.098 4.252 4.350 0.001 0.000 0.258 290 T C 2.077 176.790 174.700 0.022 0.000 1.043 290 T CA 0.961 63.069 62.100 0.013 0.000 1.141 290 T CB -0.157 68.715 68.868 0.007 0.000 0.873 290 T HN 0.304 nan 8.240 nan 0.000 0.449 291 R N 0.603 121.118 120.500 0.025 0.000 2.127 291 R HA -0.106 4.235 4.340 0.001 0.000 0.238 291 R C 2.175 178.519 176.300 0.073 0.000 1.134 291 R CA 1.526 57.651 56.100 0.042 0.000 0.975 291 R CB -0.319 30.003 30.300 0.036 0.000 0.865 291 R HN 0.295 nan 8.270 nan 0.000 0.447 292 T N -0.134 114.455 114.554 0.058 0.000 2.851 292 T HA -0.029 4.322 4.350 0.001 0.000 0.262 292 T C 1.762 176.485 174.700 0.039 0.000 1.043 292 T CA 1.070 63.207 62.100 0.062 0.000 1.140 292 T CB 0.049 68.946 68.868 0.049 0.000 0.872 292 T HN 0.015 nan 8.240 nan 0.000 0.446 293 V N 2.828 122.758 119.914 0.027 0.000 2.453 293 V HA -0.111 4.009 4.120 0.001 0.000 0.247 293 V C 2.259 178.362 176.094 0.015 0.000 1.048 293 V CA 1.249 63.557 62.300 0.014 0.000 1.049 293 V CB -0.517 31.312 31.823 0.011 0.000 0.672 293 V HN 0.479 nan 8.190 nan 0.000 0.457 294 N N 0.618 119.336 118.700 0.031 0.000 2.300 294 N HA -0.102 4.638 4.740 0.001 0.000 0.179 294 N C 1.982 177.540 175.510 0.079 0.000 1.016 294 N CA 1.822 54.896 53.050 0.041 0.000 0.876 294 N CB -0.396 38.114 38.487 0.037 0.000 0.979 294 N HN 0.658 nan 8.380 nan 0.000 0.432 295 T N -2.345 112.279 114.554 0.117 0.000 3.129 295 T HA 0.363 4.713 4.350 0.001 0.000 0.251 295 T C 1.672 176.358 174.700 -0.024 0.000 1.117 295 T CA 0.436 62.653 62.100 0.196 0.000 1.034 295 T CB 0.170 69.246 68.868 0.348 0.000 0.968 295 T HN 0.112 nan 8.240 nan 0.000 0.526 296 A N 0.929 123.717 122.820 -0.053 0.000 1.911 296 A HA 0.346 4.666 4.320 0.001 0.000 0.212 296 A C 2.398 179.891 177.584 -0.152 0.000 1.189 296 A CA 0.760 52.706 52.037 -0.152 0.000 0.639 296 A CB -0.676 18.269 19.000 -0.091 0.000 0.839 296 A HN 0.358 nan 8.150 nan 0.000 0.449 297 V N 0.276 120.147 119.914 -0.072 0.000 2.270 297 V HA -0.235 3.886 4.120 0.001 0.000 0.245 297 V C 3.092 179.148 176.094 -0.062 0.000 1.043 297 V CA 1.923 64.192 62.300 -0.051 0.000 1.014 297 V CB -1.342 30.471 31.823 -0.016 0.000 0.645 297 V HN 0.588 nan 8.190 nan 0.000 0.447 298 A N 0.044 122.843 122.820 -0.035 0.000 1.896 298 A HA -0.297 4.024 4.320 0.001 0.000 0.220 298 A C 2.217 179.713 177.584 -0.147 0.000 1.206 298 A CA 2.548 54.559 52.037 -0.042 0.000 0.647 298 A CB -0.836 18.192 19.000 0.047 0.000 0.828 298 A HN 0.522 nan 8.150 nan 0.000 0.455 299 L N -1.042 120.035 121.223 -0.243 0.000 2.013 299 L HA -0.227 4.113 4.340 0.001 0.000 0.212 299 L C 2.872 179.591 176.870 -0.252 0.000 1.073 299 L CA 1.986 56.623 54.840 -0.339 0.000 0.753 299 L CB -1.175 40.521 42.059 -0.605 0.000 0.890 299 L HN 0.438 nan 8.230 nan 0.000 0.432 300 T N 0.318 114.766 114.554 -0.177 0.000 2.614 300 T HA -0.189 4.162 4.350 0.001 0.000 0.263 300 T C 1.983 176.696 174.700 0.022 0.000 1.055 300 T CA 1.341 63.406 62.100 -0.058 0.000 1.162 300 T CB -0.457 68.431 68.868 0.033 0.000 0.863 300 T HN 0.163 nan 8.240 nan 0.000 0.414 301 L N 0.985 122.229 121.223 0.036 0.000 2.021 301 L HA -0.224 4.117 4.340 0.001 0.000 0.215 301 L C 2.901 179.743 176.870 -0.047 0.000 1.074 301 L CA 1.498 56.370 54.840 0.053 0.000 0.760 301 L CB -0.762 41.298 42.059 0.001 0.000 0.889 301 L HN 0.302 nan 8.230 nan 0.000 0.433 302 S N -0.836 114.789 115.700 -0.125 0.000 2.365 302 S HA -0.250 4.221 4.470 0.001 0.000 0.225 302 S C 2.011 176.458 174.600 -0.254 0.000 1.039 302 S CA 1.724 59.821 58.200 -0.172 0.000 1.033 302 S CB -0.409 62.691 63.200 -0.168 0.000 0.887 302 S HN 0.560 nan 8.310 nan 0.000 0.447 303 C N 0.714 119.794 119.300 -0.367 0.000 2.421 303 C HA 0.027 4.488 4.460 0.001 0.000 0.296 303 C C 1.263 175.766 174.990 -0.812 0.000 1.470 303 C CA 0.301 58.971 59.018 -0.579 0.000 1.779 303 C CB -1.985 25.241 27.740 -0.857 0.000 1.715 303 C HN 0.615 nan 8.230 nan 0.000 0.564 304 F N -0.396 119.400 119.950 -0.258 0.000 2.698 304 F HA 0.415 4.943 4.527 0.001 0.000 0.304 304 F C 1.586 177.003 175.800 -0.638 0.000 1.108 304 F CA 0.501 58.270 58.000 -0.386 0.000 1.263 304 F CB -0.245 38.464 39.000 -0.485 0.000 1.013 304 F HN 0.195 nan 8.300 nan 0.000 0.532 305 G N -0.475 107.675 108.800 -1.084 0.000 2.253 305 G HA2 -0.244 3.716 3.960 0.001 0.000 0.209 305 G HA3 -0.244 3.716 3.960 0.001 0.000 0.209 305 G C 0.531 175.172 174.900 -0.432 0.000 0.997 305 G CA -0.105 44.215 45.100 -1.298 0.000 0.640 305 G HN 0.135 nan 8.290 nan 0.000 0.496 306 T N 3.479 117.888 114.554 -0.241 0.000 3.738 306 T HA 0.326 4.676 4.350 0.001 0.000 0.231 306 T C 0.840 175.497 174.700 -0.071 0.000 0.967 306 T CA 0.631 62.669 62.100 -0.103 0.000 1.227 306 T CB 0.013 68.843 68.868 -0.063 0.000 1.136 306 T HN 0.465 nan 8.240 nan 0.000 0.807 307 K N 1.434 121.812 120.400 -0.037 0.000 2.230 307 K HA 0.186 4.506 4.320 0.001 0.000 0.253 307 K C 1.316 177.931 176.600 0.025 0.000 1.008 307 K CA -0.372 55.922 56.287 0.013 0.000 0.910 307 K CB 0.665 33.199 32.500 0.057 0.000 0.994 307 K HN 0.333 nan 8.250 nan 0.000 0.495 308 R N 1.145 121.668 120.500 0.039 0.000 2.310 308 R HA -0.056 4.284 4.340 0.001 0.000 0.202 308 R C 0.874 177.204 176.300 0.050 0.000 0.933 308 R CA 0.537 56.665 56.100 0.046 0.000 1.054 308 R CB 0.165 30.497 30.300 0.053 0.000 0.985 308 R HN 0.672 nan 8.270 nan 0.000 0.489 309 E N -0.626 119.607 120.200 0.054 0.000 2.481 309 E HA 0.219 4.570 4.350 0.001 0.000 0.198 309 E C 0.384 177.016 176.600 0.053 0.000 1.027 309 E CA 0.080 56.511 56.400 0.052 0.000 0.900 309 E CB 0.817 30.552 29.700 0.058 0.000 0.993 309 E HN 0.104 nan 8.360 nan 0.000 0.482 310 G N 0.771 109.606 108.800 0.059 0.000 2.539 310 G HA2 -0.086 3.875 3.960 0.001 0.000 0.686 310 G HA3 -0.086 3.875 3.960 0.001 0.000 0.686 310 G C -1.672 173.289 174.900 0.101 0.000 1.258 310 G CA -0.778 44.363 45.100 0.069 0.000 0.846 310 G HN 0.105 nan 8.290 nan 0.000 0.647 311 N N 1.298 120.063 118.700 0.109 0.000 2.558 311 N HA 0.285 5.026 4.740 0.001 0.000 0.285 311 N C -0.831 174.762 175.510 0.138 0.000 1.112 311 N CA -0.661 52.456 53.050 0.112 0.000 0.857 311 N CB 1.403 39.914 38.487 0.040 0.000 1.376 311 N HN 0.842 nan 8.380 nan 0.000 0.526 312 H N 0.273 119.355 119.070 0.019 0.000 2.472 312 H HA 0.499 5.056 4.556 0.001 0.000 0.338 312 H C -0.260 175.078 175.328 0.016 0.000 1.133 312 H CA -0.308 55.750 56.048 0.016 0.000 1.216 312 H CB 1.442 31.213 29.762 0.015 0.000 1.497 312 H HN 0.122 nan 8.280 nan 0.000 0.500 313 K N 0.000 120.375 120.400 -0.041 0.000 2.780 313 K HA 0.000 4.321 4.320 0.001 0.000 0.191 313 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 313 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543