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 2xxj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVGIVGSGM VGSATAYALA LLGVAREVVL VDLDRKLAQA HAEDILHATP DATA SEQUENCE FAHPVWVWAG SYGDLEGARA VVLAAGVAQR PGETRLQLLD RNAQVFAQVV DATA SEQUENCE PRVLEAAPEA VLLVATNPVD VMTQVAYALS GLPPGRVVGS GTILDTARFR DATA SEQUENCE ALLAEYLRVA PQSVHAYVLG EHGDSEVLVW SSAQVGGVPL LEFAEARGRA DATA SEQUENCE LSPEDRARID EGVRRAAYRI IEGKGATYYG IGAGLARLVR AILTDEKGVY DATA SEQUENCE TVSAFTPEVA GVLEVSLSLP RILGAGGVAG TVYPSLSPEE RAALRRSAEI DATA SEQUENCE LKEAAFALG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 K N 2.119 122.543 120.400 0.040 0.000 2.270 2 K HA 0.830 5.144 4.320 -0.011 0.000 0.255 2 K C -1.879 174.712 176.600 -0.015 0.000 0.936 2 K CA -0.562 55.741 56.287 0.027 0.000 0.809 2 K CB 1.812 34.339 32.500 0.044 0.000 1.131 2 K HN 0.525 nan 8.250 nan 0.000 0.427 3 V N 2.204 122.091 119.914 -0.044 0.000 2.680 3 V HA 0.597 4.711 4.120 -0.011 0.000 0.309 3 V C 0.255 176.270 176.094 -0.130 0.000 1.052 3 V CA -0.863 61.394 62.300 -0.073 0.000 0.908 3 V CB 1.786 33.572 31.823 -0.062 0.000 1.001 3 V HN 0.941 nan 8.190 nan 0.000 0.431 4 G N 3.109 111.825 108.800 -0.140 0.000 2.420 4 G HA2 0.793 4.746 3.960 -0.011 0.000 0.331 4 G HA3 0.793 4.746 3.960 -0.011 0.000 0.331 4 G C -1.163 173.629 174.900 -0.179 0.000 1.168 4 G CA -0.573 44.407 45.100 -0.200 0.000 0.936 4 G HN 0.600 nan 8.290 nan 0.000 0.479 5 I N 1.407 121.846 120.570 -0.218 0.000 2.439 5 I HA 0.241 4.405 4.170 -0.011 0.000 0.285 5 I C -0.580 175.407 176.117 -0.216 0.000 1.021 5 I CA -0.866 60.325 61.300 -0.182 0.000 1.091 5 I CB 2.401 40.305 38.000 -0.160 0.000 1.242 5 I HN 0.062 nan 8.210 nan 0.000 0.439 6 V N 5.361 125.163 119.914 -0.186 0.000 2.350 6 V HA 0.767 4.881 4.120 -0.011 0.000 0.276 6 V C 0.489 176.509 176.094 -0.123 0.000 1.028 6 V CA -0.361 61.814 62.300 -0.208 0.000 0.860 6 V CB 0.929 32.641 31.823 -0.185 0.000 0.990 6 V HN 1.040 nan 8.190 nan 0.000 0.453 7 G N 3.491 112.217 108.800 -0.123 0.000 3.035 7 G HA2 -0.121 3.833 3.960 -0.011 0.000 0.674 7 G HA3 -0.121 3.833 3.960 -0.011 0.000 0.674 7 G C -0.057 174.788 174.900 -0.091 0.000 1.159 7 G CA -0.078 44.982 45.100 -0.067 0.000 1.098 7 G HN 0.891 nan 8.290 nan 0.000 0.473 8 S N 1.380 117.030 115.700 -0.084 0.000 2.481 8 S HA 0.586 5.050 4.470 -0.011 0.000 0.243 8 S C 1.499 176.059 174.600 -0.066 0.000 1.152 8 S CA 0.869 59.012 58.200 -0.095 0.000 1.168 8 S CB -0.567 62.602 63.200 -0.052 0.000 0.835 8 S HN 1.571 nan 8.310 nan 0.000 0.474 9 G N 1.656 110.402 108.800 -0.090 0.000 2.666 9 G HA2 0.254 4.207 3.960 -0.011 0.000 0.207 9 G HA3 0.254 4.207 3.960 -0.011 0.000 0.207 9 G C 1.168 175.938 174.900 -0.217 0.000 1.481 9 G CA -0.260 44.791 45.100 -0.081 0.000 1.071 9 G HN 0.378 nan 8.290 nan 0.000 0.572 10 M N -0.697 118.765 119.600 -0.230 0.000 2.086 10 M HA -0.054 4.420 4.480 -0.011 0.000 0.261 10 M C 2.730 178.859 176.300 -0.284 0.000 1.067 10 M CA 0.928 55.974 55.300 -0.424 0.000 1.116 10 M CB -1.428 30.828 32.600 -0.573 0.000 1.348 10 M HN 0.192 nan 8.290 nan 0.000 0.407 11 V N 0.428 120.271 119.914 -0.119 0.000 2.270 11 V HA -0.161 3.952 4.120 -0.011 0.000 0.245 11 V C 2.708 178.756 176.094 -0.077 0.000 1.043 11 V CA 2.134 64.412 62.300 -0.036 0.000 1.014 11 V CB -1.677 30.145 31.823 -0.002 0.000 0.645 11 V HN 0.562 nan 8.190 nan 0.000 0.447 12 G N 0.181 108.912 108.800 -0.116 0.000 2.440 12 G HA2 -0.294 3.659 3.960 -0.011 0.000 0.218 12 G HA3 -0.294 3.659 3.960 -0.011 0.000 0.218 12 G C 1.895 176.685 174.900 -0.183 0.000 1.154 12 G CA 1.495 46.516 45.100 -0.132 0.000 0.767 12 G HN 0.639 nan 8.290 nan 0.000 0.552 13 S N 1.039 116.543 115.700 -0.327 0.000 2.387 13 S HA 0.227 4.690 4.470 -0.011 0.000 0.226 13 S C 2.583 177.069 174.600 -0.190 0.000 1.026 13 S CA 1.393 59.332 58.200 -0.435 0.000 0.972 13 S CB -0.383 62.131 63.200 -1.143 0.000 0.814 13 S HN 0.571 nan 8.310 nan 0.000 0.477 14 A N 1.667 124.416 122.820 -0.119 0.000 1.930 14 A HA 0.031 4.345 4.320 -0.011 0.000 0.217 14 A C 2.376 180.050 177.584 0.150 0.000 1.175 14 A CA 1.863 53.962 52.037 0.105 0.000 0.627 14 A CB -1.558 17.550 19.000 0.179 0.000 0.815 14 A HN 0.561 nan 8.150 nan 0.000 0.443 15 T N 0.489 115.073 114.554 0.051 0.000 2.674 15 T HA -0.072 4.271 4.350 -0.011 0.000 0.265 15 T C 2.268 176.993 174.700 0.041 0.000 1.039 15 T CA 1.723 63.844 62.100 0.036 0.000 1.150 15 T CB -0.536 68.324 68.868 -0.014 0.000 0.864 15 T HN 0.604 nan 8.240 nan 0.000 0.427 16 A N 0.632 123.460 122.820 0.013 0.000 1.917 16 A HA -0.172 4.142 4.320 -0.011 0.000 0.219 16 A C 2.132 179.796 177.584 0.134 0.000 1.182 16 A CA 1.768 53.824 52.037 0.031 0.000 0.633 16 A CB -1.058 17.930 19.000 -0.019 0.000 0.819 16 A HN 0.546 nan 8.150 nan 0.000 0.448 17 Y N 0.420 120.729 120.300 0.014 0.000 2.114 17 Y HA -0.078 4.465 4.550 -0.012 0.000 0.284 17 Y C 2.797 178.741 175.900 0.073 0.000 1.143 17 Y CA 0.947 59.083 58.100 0.060 0.000 1.135 17 Y CB -0.951 37.564 38.460 0.092 0.000 0.980 17 Y HN 0.318 nan 8.280 nan 0.000 0.499 18 A N 0.135 123.021 122.820 0.110 0.000 1.908 18 A HA -0.187 4.127 4.320 -0.011 0.000 0.218 18 A C 2.414 180.000 177.584 0.004 0.000 1.181 18 A CA 1.884 53.926 52.037 0.008 0.000 0.627 18 A CB -1.234 17.800 19.000 0.057 0.000 0.818 18 A HN 0.527 nan 8.150 nan 0.000 0.445 19 L N -0.835 120.404 121.223 0.028 0.000 2.042 19 L HA -0.250 4.083 4.340 -0.011 0.000 0.210 19 L C 3.124 180.018 176.870 0.040 0.000 1.076 19 L CA 1.232 56.084 54.840 0.020 0.000 0.749 19 L CB -0.580 41.487 42.059 0.014 0.000 0.893 19 L HN 0.463 nan 8.230 nan 0.000 0.432 20 A N 0.043 122.900 122.820 0.062 0.000 1.877 20 A HA -0.157 4.157 4.320 -0.011 0.000 0.216 20 A C 2.232 179.876 177.584 0.100 0.000 1.186 20 A CA 1.420 53.514 52.037 0.096 0.000 0.620 20 A CB -0.734 18.346 19.000 0.132 0.000 0.822 20 A HN 0.354 nan 8.150 nan 0.000 0.443 21 L N -0.789 120.429 121.223 -0.010 0.000 2.083 21 L HA -0.121 4.213 4.340 -0.011 0.000 0.209 21 L C 2.094 179.048 176.870 0.141 0.000 1.083 21 L CA 0.909 55.735 54.840 -0.023 0.000 0.752 21 L CB -0.393 41.532 42.059 -0.222 0.000 0.899 21 L HN 0.345 nan 8.230 nan 0.000 0.433 22 L N -0.477 120.796 121.223 0.084 0.000 2.591 22 L HA 0.172 4.506 4.340 -0.011 0.000 0.228 22 L C 1.291 178.126 176.870 -0.058 0.000 1.133 22 L CA 0.290 55.165 54.840 0.058 0.000 0.880 22 L CB -0.467 41.596 42.059 0.007 0.000 1.033 22 L HN 0.424 nan 8.230 nan 0.000 0.450 23 G N 0.361 109.151 108.800 -0.017 0.000 2.273 23 G HA2 -0.247 3.706 3.960 -0.011 0.000 0.280 23 G HA3 -0.247 3.706 3.960 -0.011 0.000 0.280 23 G C 0.715 175.525 174.900 -0.149 0.000 1.047 23 G CA 0.421 45.383 45.100 -0.231 0.000 0.869 23 G HN 0.160 nan 8.290 nan 0.000 0.502 24 V N -0.701 119.178 119.914 -0.059 0.000 2.379 24 V HA 0.341 4.455 4.120 -0.011 0.000 0.245 24 V C 1.812 177.891 176.094 -0.025 0.000 1.044 24 V CA 2.476 64.750 62.300 -0.043 0.000 1.036 24 V CB -0.329 31.478 31.823 -0.026 0.000 0.664 24 V HN 1.488 nan 8.190 nan 0.000 0.453 25 A N -0.857 121.962 122.820 -0.002 0.000 2.454 25 A HA 0.691 5.005 4.320 -0.011 0.000 0.302 25 A C 0.611 178.225 177.584 0.051 0.000 1.079 25 A CA -0.524 51.524 52.037 0.018 0.000 0.731 25 A CB 1.519 20.527 19.000 0.013 0.000 1.299 25 A HN 0.080 nan 8.150 nan 0.000 0.413 26 R N 0.409 120.952 120.500 0.072 0.000 2.193 26 R HA 0.080 4.414 4.340 -0.011 0.000 0.213 26 R C 0.285 176.696 176.300 0.185 0.000 1.055 26 R CA 1.925 58.096 56.100 0.118 0.000 0.995 26 R CB 0.157 30.525 30.300 0.113 0.000 0.893 26 R HN 0.741 nan 8.270 nan 0.000 0.459 27 E N -0.390 119.900 120.200 0.150 0.000 2.278 27 E HA 0.356 4.699 4.350 -0.011 0.000 0.272 27 E C -1.742 174.878 176.600 0.033 0.000 0.890 27 E CA -0.849 55.648 56.400 0.162 0.000 0.770 27 E CB 1.992 31.822 29.700 0.216 0.000 1.212 27 E HN -0.043 nan 8.360 nan 0.000 0.415 28 V N 4.545 124.439 119.914 -0.032 0.000 2.525 28 V HA 0.368 4.482 4.120 -0.011 0.000 0.299 28 V C -0.661 175.210 176.094 -0.371 0.000 1.034 28 V CA -0.841 61.374 62.300 -0.142 0.000 0.863 28 V CB 1.650 33.429 31.823 -0.074 0.000 0.999 28 V HN 0.527 nan 8.190 nan 0.000 0.423 29 V N 7.215 126.821 119.914 -0.515 0.000 2.459 29 V HA 0.616 4.730 4.120 -0.011 0.000 0.295 29 V C -0.583 175.157 176.094 -0.590 0.000 1.029 29 V CA -0.392 61.369 62.300 -0.898 0.000 0.874 29 V CB 1.708 32.814 31.823 -1.194 0.000 0.985 29 V HN 0.761 nan 8.190 nan 0.000 0.438 30 L N 6.884 127.773 121.223 -0.556 0.000 2.296 30 L HA 0.634 4.968 4.340 -0.011 0.000 0.286 30 L C -0.765 175.877 176.870 -0.379 0.000 1.023 30 L CA -0.634 53.987 54.840 -0.366 0.000 0.812 30 L CB 1.916 43.829 42.059 -0.243 0.000 1.223 30 L HN 0.395 nan 8.230 nan 0.000 0.421 31 V N 2.554 122.253 119.914 -0.359 0.000 2.444 31 V HA 0.516 4.630 4.120 -0.011 0.000 0.294 31 V C -0.651 175.260 176.094 -0.305 0.000 1.022 31 V CA -0.537 61.524 62.300 -0.399 0.000 0.850 31 V CB 1.850 33.304 31.823 -0.614 0.000 0.992 31 V HN 0.687 nan 8.190 nan 0.000 0.426 32 D N 2.559 122.829 120.400 -0.216 0.000 2.661 32 D HA 0.402 5.035 4.640 -0.011 0.000 0.228 32 D C 0.713 176.973 176.300 -0.066 0.000 1.210 32 D CA -0.583 53.344 54.000 -0.122 0.000 0.826 32 D CB 2.791 43.546 40.800 -0.075 0.000 1.542 32 D HN 0.298 nan 8.370 nan 0.000 0.447 33 L N 0.411 121.626 121.223 -0.013 0.000 2.083 33 L HA -0.103 4.231 4.340 -0.011 0.000 0.209 33 L C 1.087 177.958 176.870 0.002 0.000 1.083 33 L CA 1.008 55.860 54.840 0.019 0.000 0.752 33 L CB -0.125 41.956 42.059 0.036 0.000 0.899 33 L HN 0.339 nan 8.230 nan 0.000 0.433 34 D N 0.131 120.526 120.400 -0.008 0.000 2.470 34 D HA 0.010 4.643 4.640 -0.011 0.000 0.226 34 D C 1.249 177.535 176.300 -0.023 0.000 1.196 34 D CA -0.044 53.949 54.000 -0.013 0.000 0.979 34 D CB 0.855 41.646 40.800 -0.015 0.000 1.059 34 D HN -0.094 nan 8.370 nan 0.000 0.515 35 R N 2.667 123.156 120.500 -0.019 0.000 2.127 35 R HA -0.129 4.205 4.340 -0.011 0.000 0.238 35 R C 1.345 177.632 176.300 -0.022 0.000 1.134 35 R CA 1.500 57.586 56.100 -0.023 0.000 0.975 35 R CB 0.128 30.423 30.300 -0.008 0.000 0.865 35 R HN 0.059 nan 8.270 nan 0.000 0.447 36 K N -0.047 120.340 120.400 -0.022 0.000 2.148 36 K HA -0.044 4.270 4.320 -0.011 0.000 0.204 36 K C 1.707 178.271 176.600 -0.059 0.000 1.050 36 K CA 0.944 57.212 56.287 -0.031 0.000 0.942 36 K CB -0.511 31.972 32.500 -0.028 0.000 0.724 36 K HN 0.140 nan 8.250 nan 0.000 0.446 37 L N 0.512 121.698 121.223 -0.062 0.000 1.994 37 L HA -0.076 4.257 4.340 -0.011 0.000 0.208 37 L C 1.992 178.823 176.870 -0.065 0.000 1.071 37 L CA 2.103 56.885 54.840 -0.096 0.000 0.745 37 L CB -1.053 40.977 42.059 -0.049 0.000 0.892 37 L HN 0.166 nan 8.230 nan 0.000 0.431 38 A N -1.065 121.746 122.820 -0.015 0.000 1.908 38 A HA -0.316 3.997 4.320 -0.011 0.000 0.218 38 A C 2.281 179.860 177.584 -0.008 0.000 1.181 38 A CA 2.011 54.048 52.037 -0.001 0.000 0.627 38 A CB -0.800 18.162 19.000 -0.064 0.000 0.818 38 A HN 0.611 nan 8.150 nan 0.000 0.445 39 Q N -0.295 119.492 119.800 -0.022 0.000 2.084 39 Q HA -0.017 4.317 4.340 -0.011 0.000 0.202 39 Q C 2.068 178.052 176.000 -0.028 0.000 0.978 39 Q CA 2.137 57.936 55.803 -0.005 0.000 0.844 39 Q CB -0.607 28.135 28.738 0.006 0.000 0.898 39 Q HN 0.565 nan 8.270 nan 0.000 0.426 40 A N -0.172 122.601 122.820 -0.079 0.000 1.877 40 A HA -0.224 4.089 4.320 -0.011 0.000 0.216 40 A C 1.973 179.477 177.584 -0.134 0.000 1.186 40 A CA 1.705 53.663 52.037 -0.132 0.000 0.620 40 A CB -0.966 17.909 19.000 -0.209 0.000 0.822 40 A HN 0.529 nan 8.150 nan 0.000 0.443 41 H N -0.351 118.668 119.070 -0.084 0.000 2.321 41 H HA -0.035 4.514 4.556 -0.011 0.000 0.300 41 H C 2.598 177.874 175.328 -0.087 0.000 1.087 41 H CA 1.487 57.476 56.048 -0.098 0.000 1.319 41 H CB -0.639 29.061 29.762 -0.104 0.000 1.379 41 H HN 0.503 nan 8.280 nan 0.000 0.501 42 A N 1.101 123.958 122.820 0.061 0.000 1.902 42 A HA -0.179 4.134 4.320 -0.011 0.000 0.217 42 A C 2.342 179.926 177.584 -0.000 0.000 1.181 42 A CA 1.751 53.805 52.037 0.028 0.000 0.623 42 A CB -0.380 18.635 19.000 0.024 0.000 0.818 42 A HN 0.480 nan 8.150 nan 0.000 0.443 43 E N -0.688 119.477 120.200 -0.057 0.000 2.106 43 E HA -0.194 4.150 4.350 -0.011 0.000 0.192 43 E C 1.692 177.995 176.600 -0.495 0.000 0.984 43 E CA 0.967 57.237 56.400 -0.216 0.000 0.806 43 E CB -0.164 29.440 29.700 -0.160 0.000 0.750 43 E HN 0.594 nan 8.360 nan 0.000 0.458 44 D N 0.859 121.101 120.400 -0.263 0.000 2.117 44 D HA -0.138 4.495 4.640 -0.011 0.000 0.197 44 D C 1.805 178.065 176.300 -0.066 0.000 0.987 44 D CA 0.992 54.884 54.000 -0.180 0.000 0.829 44 D CB -0.024 40.735 40.800 -0.068 0.000 0.961 44 D HN 0.131 nan 8.370 nan 0.000 0.460 45 I N -0.118 120.452 120.570 -0.000 0.000 2.286 45 I HA -0.177 3.987 4.170 -0.011 0.000 0.245 45 I C 2.350 178.562 176.117 0.160 0.000 1.104 45 I CA 0.224 61.603 61.300 0.132 0.000 1.397 45 I CB -0.170 37.921 38.000 0.152 0.000 1.072 45 I HN 0.070 nan 8.210 nan 0.000 0.417 46 L N 0.843 122.120 121.223 0.090 0.000 2.081 46 L HA -0.293 4.041 4.340 -0.011 0.000 0.212 46 L C 2.388 179.405 176.870 0.245 0.000 1.080 46 L CA 2.136 57.070 54.840 0.157 0.000 0.754 46 L CB -0.856 41.291 42.059 0.147 0.000 0.893 46 L HN 0.307 nan 8.230 nan 0.000 0.433 47 H N -1.701 117.463 119.070 0.156 0.000 2.524 47 H HA 0.074 4.624 4.556 -0.010 0.000 0.282 47 H C 2.025 177.507 175.328 0.257 0.000 1.016 47 H CA 0.346 56.494 56.048 0.167 0.000 1.270 47 H CB 0.104 29.962 29.762 0.160 0.000 1.394 47 H HN 0.538 nan 8.280 nan 0.000 0.568 48 A N 0.768 123.821 122.820 0.388 0.000 2.021 48 A HA -0.117 4.196 4.320 -0.011 0.000 0.216 48 A C 2.496 180.276 177.584 0.327 0.000 1.163 48 A CA 1.196 53.500 52.037 0.445 0.000 0.676 48 A CB -0.642 18.635 19.000 0.463 0.000 0.818 48 A HN 0.496 nan 8.150 nan 0.000 0.453 49 T N -1.806 112.866 114.554 0.197 0.000 2.833 49 T HA -0.059 4.284 4.350 -0.011 0.000 0.269 49 T C -0.396 174.284 174.700 -0.033 0.000 1.054 49 T CA 1.352 63.514 62.100 0.103 0.000 1.135 49 T CB -1.486 67.455 68.868 0.121 0.000 0.869 49 T HN 0.334 nan 8.240 nan 0.000 0.466 50 P HA 0.035 nan 4.420 nan 0.000 0.222 50 P C 0.458 177.427 177.300 -0.552 0.000 1.147 50 P CA 0.756 63.581 63.100 -0.457 0.000 0.790 50 P CB -0.335 30.907 31.700 -0.763 0.000 0.780 51 F N -2.337 117.618 119.950 0.008 0.000 2.641 51 F HA 0.473 4.995 4.527 -0.008 0.000 0.302 51 F C 1.565 177.313 175.800 -0.088 0.000 1.098 51 F CA -0.117 57.868 58.000 -0.024 0.000 1.318 51 F CB -0.300 38.703 39.000 0.005 0.000 1.035 51 F HN -0.069 nan 8.300 nan 0.000 0.551 52 A N -1.468 121.325 122.820 -0.044 0.000 1.770 52 A HA 0.437 4.751 4.320 -0.011 0.000 0.169 52 A C -0.377 176.904 177.584 -0.505 0.000 1.750 52 A CA -0.120 51.757 52.037 -0.266 0.000 1.687 52 A CB 0.789 19.708 19.000 -0.135 0.000 1.516 52 A HN 0.136 nan 8.150 nan 0.000 0.956 53 H N -0.058 119.032 119.070 0.033 0.000 2.851 53 H HA 0.416 4.966 4.556 -0.011 0.000 0.372 53 H C -2.903 172.446 175.328 0.035 0.000 1.158 53 H CA -1.944 54.120 56.048 0.027 0.000 1.159 53 H CB 1.488 31.266 29.762 0.027 0.000 1.757 53 H HN 0.246 nan 8.280 nan 0.000 0.546 54 P HA 0.036 nan 4.420 nan 0.000 0.260 54 P C -0.513 176.872 177.300 0.142 0.000 1.207 54 P CA 0.149 63.316 63.100 0.112 0.000 0.780 54 P CB 0.295 32.042 31.700 0.078 0.000 0.789 55 V N 4.747 124.760 119.914 0.164 0.000 2.668 55 V HA 0.197 4.311 4.120 -0.011 0.000 0.304 55 V C -0.740 175.527 176.094 0.290 0.000 1.071 55 V CA -0.669 61.751 62.300 0.200 0.000 0.894 55 V CB 2.309 34.234 31.823 0.170 0.000 1.008 55 V HN 0.513 nan 8.190 nan 0.000 0.425 56 W N 6.564 127.929 121.300 0.107 0.000 2.497 56 W HA 0.600 5.257 4.660 -0.005 0.000 0.354 56 W C -0.694 175.976 176.519 0.252 0.000 1.111 56 W CA -0.811 56.620 57.345 0.143 0.000 1.510 56 W CB 0.686 30.210 29.460 0.106 0.000 1.466 56 W HN 0.359 nan 8.180 nan 0.000 0.409 57 V N 9.147 129.251 119.914 0.317 0.000 2.394 57 V HA 0.509 4.622 4.120 -0.011 0.000 0.282 57 V C -0.050 176.153 176.094 0.182 0.000 1.031 57 V CA -0.556 61.825 62.300 0.135 0.000 0.881 57 V CB 0.357 32.252 31.823 0.120 0.000 0.982 57 V HN 0.520 nan 8.190 nan 0.000 0.451 58 W N 2.919 124.050 121.300 -0.283 0.000 3.025 58 W HA 0.871 5.526 4.660 -0.008 0.000 0.343 58 W C -1.144 175.264 176.519 -0.185 0.000 1.246 58 W CA -1.635 55.582 57.345 -0.213 0.000 1.178 58 W CB 1.600 30.882 29.460 -0.296 0.000 1.463 58 W HN 0.675 nan 8.180 nan 0.000 0.578 59 A N 1.266 124.070 122.820 -0.026 0.000 2.304 59 A HA 0.884 5.197 4.320 -0.011 0.000 0.323 59 A C -0.120 177.354 177.584 -0.184 0.000 1.195 59 A CA 0.103 52.020 52.037 -0.201 0.000 0.826 59 A CB 1.014 19.973 19.000 -0.070 0.000 1.184 59 A HN 1.283 nan 8.150 nan 0.000 0.496 60 G N 0.156 108.703 108.800 -0.423 0.000 2.866 60 G HA2 0.628 4.581 3.960 -0.011 0.000 0.289 60 G HA3 0.628 4.581 3.960 -0.011 0.000 0.289 60 G C -0.036 174.729 174.900 -0.226 0.000 1.396 60 G CA 0.200 45.130 45.100 -0.284 0.000 0.848 60 G HN 1.359 nan 8.290 nan 0.000 0.515 61 S N -1.437 114.198 115.700 -0.108 0.000 2.671 61 S HA 0.325 4.789 4.470 -0.011 0.000 0.272 61 S C 0.956 175.479 174.600 -0.127 0.000 1.174 61 S CA -0.366 57.789 58.200 -0.073 0.000 1.004 61 S CB 0.588 63.813 63.200 0.040 0.000 1.077 61 S HN 0.462 nan 8.310 nan 0.000 0.553 62 Y N 0.840 121.097 120.300 -0.072 0.000 2.224 62 Y HA 0.028 4.572 4.550 -0.010 0.000 0.289 62 Y C 2.785 178.648 175.900 -0.060 0.000 1.146 62 Y CA 1.722 59.775 58.100 -0.078 0.000 1.182 62 Y CB -1.051 37.371 38.460 -0.064 0.000 0.983 62 Y HN 0.874 nan 8.280 nan 0.000 0.524 63 G N -0.348 108.524 108.800 0.120 0.000 2.450 63 G HA2 -0.253 3.701 3.960 -0.011 0.000 0.220 63 G HA3 -0.253 3.701 3.960 -0.011 0.000 0.220 63 G C 1.157 176.092 174.900 0.057 0.000 1.130 63 G CA 1.362 46.510 45.100 0.079 0.000 0.760 63 G HN 0.300 nan 8.290 nan 0.000 0.557 64 D N 0.203 120.619 120.400 0.026 0.000 2.378 64 D HA 0.023 4.656 4.640 -0.011 0.000 0.227 64 D C 2.286 178.541 176.300 -0.075 0.000 1.012 64 D CA 0.104 54.122 54.000 0.030 0.000 0.905 64 D CB 0.059 40.830 40.800 -0.048 0.000 0.895 64 D HN 0.318 nan 8.370 nan 0.000 0.532 65 L N 0.503 121.674 121.223 -0.086 0.000 2.551 65 L HA -0.005 4.329 4.340 -0.011 0.000 0.228 65 L C 1.181 178.036 176.870 -0.025 0.000 1.153 65 L CA 0.147 54.931 54.840 -0.094 0.000 0.851 65 L CB -0.268 41.746 42.059 -0.075 0.000 0.959 65 L HN -0.034 nan 8.230 nan 0.000 0.451 66 E N 0.692 120.903 120.200 0.018 0.000 2.652 66 E HA -0.012 4.332 4.350 -0.011 0.000 0.255 66 E C 1.185 177.809 176.600 0.040 0.000 0.952 66 E CA 0.785 57.207 56.400 0.036 0.000 0.947 66 E CB 0.262 29.997 29.700 0.058 0.000 0.912 66 E HN 0.345 nan 8.360 nan 0.000 0.489 67 G N 2.603 111.421 108.800 0.030 0.000 2.199 67 G HA2 -0.336 3.617 3.960 -0.011 0.000 0.254 67 G HA3 -0.336 3.617 3.960 -0.011 0.000 0.254 67 G C 0.315 175.226 174.900 0.019 0.000 0.982 67 G CA 0.107 45.227 45.100 0.032 0.000 0.632 67 G HN 0.916 nan 8.290 nan 0.000 0.529 68 A N 0.340 123.160 122.820 0.001 0.000 2.520 68 A HA 0.588 4.902 4.320 -0.011 0.000 0.245 68 A C 1.552 179.128 177.584 -0.013 0.000 1.072 68 A CA 0.767 52.793 52.037 -0.018 0.000 0.761 68 A CB 0.265 19.235 19.000 -0.051 0.000 1.004 68 A HN 0.310 nan 8.150 nan 0.000 0.499 69 R N 1.213 121.706 120.500 -0.011 0.000 2.127 69 R HA 0.164 4.497 4.340 -0.011 0.000 0.217 69 R C 0.537 176.826 176.300 -0.018 0.000 1.074 69 R CA 1.323 57.417 56.100 -0.009 0.000 0.991 69 R CB -0.486 29.811 30.300 -0.004 0.000 0.895 69 R HN 0.829 nan 8.270 nan 0.000 0.450 70 A N 0.420 123.222 122.820 -0.030 0.000 2.486 70 A HA 0.593 4.906 4.320 -0.011 0.000 0.300 70 A C -1.108 176.444 177.584 -0.055 0.000 1.048 70 A CA -0.547 51.467 52.037 -0.039 0.000 0.696 70 A CB 2.185 21.160 19.000 -0.041 0.000 1.278 70 A HN -0.074 nan 8.150 nan 0.000 0.405 71 V N 2.437 122.316 119.914 -0.057 0.000 2.444 71 V HA 0.379 4.492 4.120 -0.011 0.000 0.294 71 V C -0.236 175.814 176.094 -0.074 0.000 1.022 71 V CA -0.619 61.635 62.300 -0.077 0.000 0.850 71 V CB 1.564 33.341 31.823 -0.077 0.000 0.992 71 V HN 0.689 nan 8.190 nan 0.000 0.426 72 V N 6.551 126.416 119.914 -0.082 0.000 2.461 72 V HA 0.322 4.435 4.120 -0.011 0.000 0.275 72 V C 0.113 176.167 176.094 -0.068 0.000 1.047 72 V CA -0.278 61.983 62.300 -0.065 0.000 0.955 72 V CB 1.279 33.063 31.823 -0.065 0.000 0.988 72 V HN 0.615 nan 8.190 nan 0.000 0.471 73 L N 5.135 126.336 121.223 -0.037 0.000 2.272 73 L HA 0.587 4.920 4.340 -0.011 0.000 0.284 73 L C 0.652 177.572 176.870 0.083 0.000 1.045 73 L CA -0.169 54.656 54.840 -0.026 0.000 0.842 73 L CB 0.980 42.967 42.059 -0.120 0.000 1.224 73 L HN 0.749 nan 8.230 nan 0.000 0.430 74 A N 2.670 125.517 122.820 0.046 0.000 2.643 74 A HA 0.672 4.985 4.320 -0.011 0.000 0.295 74 A C 0.504 178.125 177.584 0.061 0.000 1.065 74 A CA -0.176 51.894 52.037 0.055 0.000 0.986 74 A CB 0.381 19.379 19.000 -0.003 0.000 1.212 74 A HN 0.620 nan 8.150 nan 0.000 0.516 75 A N -0.160 122.731 122.820 0.118 0.000 2.303 75 A HA 0.846 5.160 4.320 -0.011 0.000 0.317 75 A C 0.672 178.357 177.584 0.169 0.000 1.149 75 A CA 0.235 52.340 52.037 0.114 0.000 0.822 75 A CB 0.434 19.498 19.000 0.106 0.000 1.131 75 A HN 2.126 nan 8.150 nan 0.000 0.493 76 G N -0.922 107.938 108.800 0.100 0.000 2.381 76 G HA2 0.437 4.391 3.960 -0.011 0.000 0.672 76 G HA3 0.437 4.391 3.960 -0.011 0.000 0.672 76 G C -0.362 174.557 174.900 0.032 0.000 1.324 76 G CA -0.227 44.916 45.100 0.072 0.000 0.975 76 G HN 2.166 nan 8.290 nan 0.000 0.593 77 V N -1.161 118.762 119.914 0.015 0.000 2.834 77 V HA 0.863 4.976 4.120 -0.011 0.000 0.301 77 V C 0.974 177.069 176.094 0.002 0.000 1.066 77 V CA 0.431 62.736 62.300 0.007 0.000 1.052 77 V CB 0.947 32.773 31.823 0.004 0.000 1.021 77 V HN 2.520 nan 8.190 nan 0.000 0.480 78 A N 3.679 126.502 122.820 0.005 0.000 2.269 78 A HA 0.656 4.970 4.320 -0.011 0.000 0.327 78 A C 0.145 177.731 177.584 0.004 0.000 1.112 78 A CA -0.888 51.152 52.037 0.004 0.000 0.865 78 A CB 0.895 19.901 19.000 0.011 0.000 1.227 78 A HN 1.098 nan 8.150 nan 0.000 0.498 79 Q N 1.007 120.806 119.800 -0.001 0.000 2.327 79 Q HA 0.295 4.628 4.340 -0.011 0.000 0.254 79 Q C -0.598 175.415 176.000 0.021 0.000 0.952 79 Q CA 0.141 55.949 55.803 0.008 0.000 0.884 79 Q CB 0.889 29.627 28.738 0.000 0.000 1.224 79 Q HN 0.614 nan 8.270 nan 0.000 0.422 80 R N 1.951 122.470 120.500 0.031 0.000 2.649 80 R HA 0.355 4.689 4.340 -0.011 0.000 0.270 80 R C -2.104 174.229 176.300 0.055 0.000 1.105 80 R CA -1.654 54.468 56.100 0.036 0.000 1.193 80 R CB -0.259 30.058 30.300 0.030 0.000 1.120 80 R HN 0.507 nan 8.270 nan 0.000 0.561 81 P HA -0.007 nan 4.420 nan 0.000 0.264 81 P C 0.222 177.571 177.300 0.081 0.000 1.193 81 P CA 0.947 64.091 63.100 0.073 0.000 0.763 81 P CB 0.562 32.294 31.700 0.053 0.000 0.810 82 G N 1.566 110.443 108.800 0.128 0.000 2.162 82 G HA2 -0.275 3.678 3.960 -0.011 0.000 0.260 82 G HA3 -0.275 3.678 3.960 -0.011 0.000 0.260 82 G C 0.089 175.042 174.900 0.089 0.000 0.976 82 G CA 0.017 45.164 45.100 0.079 0.000 0.655 82 G HN 0.620 nan 8.290 nan 0.000 0.533 83 E N 1.077 121.362 120.200 0.142 0.000 2.216 83 E HA 0.573 4.917 4.350 -0.011 0.000 0.279 83 E C 0.943 177.662 176.600 0.200 0.000 0.997 83 E CA -0.004 56.467 56.400 0.118 0.000 0.817 83 E CB 0.783 30.525 29.700 0.070 0.000 1.096 83 E HN 0.347 nan 8.360 nan 0.000 0.393 84 T N 1.483 116.130 114.554 0.155 0.000 2.882 84 T HA 0.246 4.589 4.350 -0.011 0.000 0.287 84 T C 0.980 175.718 174.700 0.063 0.000 1.014 84 T CA -0.453 61.750 62.100 0.171 0.000 1.049 84 T CB 1.230 70.177 68.868 0.131 0.000 1.001 84 T HN 0.589 nan 8.240 nan 0.000 0.525 85 R N 0.748 121.257 120.500 0.015 0.000 2.120 85 R HA 0.057 4.391 4.340 -0.011 0.000 0.234 85 R C 2.248 178.543 176.300 -0.007 0.000 1.123 85 R CA 1.120 57.207 56.100 -0.021 0.000 0.975 85 R CB -0.596 29.669 30.300 -0.058 0.000 0.866 85 R HN 0.618 nan 8.270 nan 0.000 0.446 86 L N 0.674 121.900 121.223 0.006 0.000 2.201 86 L HA -0.156 4.177 4.340 -0.011 0.000 0.212 86 L C 2.064 178.936 176.870 0.003 0.000 1.105 86 L CA 1.125 55.968 54.840 0.005 0.000 0.775 86 L CB -0.303 41.764 42.059 0.014 0.000 0.913 86 L HN 0.256 nan 8.230 nan 0.000 0.440 87 Q N -0.068 119.738 119.800 0.011 0.000 2.437 87 Q HA -0.084 4.250 4.340 -0.011 0.000 0.210 87 Q C 1.919 177.917 176.000 -0.002 0.000 0.972 87 Q CA 0.750 56.558 55.803 0.008 0.000 0.903 87 Q CB 0.070 28.819 28.738 0.018 0.000 0.967 87 Q HN 0.584 nan 8.270 nan 0.000 0.486 88 L N -0.028 121.189 121.223 -0.011 0.000 2.591 88 L HA -0.040 4.294 4.340 -0.011 0.000 0.228 88 L C 1.864 178.710 176.870 -0.040 0.000 1.133 88 L CA -0.231 54.595 54.840 -0.023 0.000 0.880 88 L CB -0.184 41.856 42.059 -0.030 0.000 1.033 88 L HN 0.236 nan 8.230 nan 0.000 0.450 89 L N 0.518 121.720 121.223 -0.035 0.000 1.970 89 L HA -0.228 4.105 4.340 -0.011 0.000 0.212 89 L C 2.101 178.943 176.870 -0.047 0.000 1.071 89 L CA 2.017 56.829 54.840 -0.047 0.000 0.751 89 L CB -0.671 41.372 42.059 -0.026 0.000 0.889 89 L HN 0.212 nan 8.230 nan 0.000 0.432 90 D N -0.515 119.868 120.400 -0.028 0.000 2.116 90 D HA -0.216 4.417 4.640 -0.011 0.000 0.193 90 D C 2.310 178.596 176.300 -0.023 0.000 0.998 90 D CA 1.568 55.554 54.000 -0.023 0.000 0.836 90 D CB -0.126 40.665 40.800 -0.016 0.000 0.951 90 D HN 0.384 nan 8.370 nan 0.000 0.449 91 R N 0.273 120.760 120.500 -0.022 0.000 2.070 91 R HA -0.044 4.289 4.340 -0.011 0.000 0.233 91 R C 1.989 178.276 176.300 -0.022 0.000 1.137 91 R CA 0.981 57.072 56.100 -0.015 0.000 0.945 91 R CB -0.101 30.192 30.300 -0.011 0.000 0.845 91 R HN 0.124 nan 8.270 nan 0.000 0.430 92 N N 0.426 119.092 118.700 -0.058 0.000 2.331 92 N HA -0.062 4.672 4.740 -0.011 0.000 0.180 92 N C 1.472 176.899 175.510 -0.138 0.000 1.019 92 N CA 1.119 54.105 53.050 -0.106 0.000 0.881 92 N CB -0.141 38.232 38.487 -0.190 0.000 0.972 92 N HN 0.214 nan 8.380 nan 0.000 0.435 93 A N 0.887 123.645 122.820 -0.105 0.000 1.933 93 A HA -0.159 4.155 4.320 -0.011 0.000 0.218 93 A C 2.157 179.762 177.584 0.035 0.000 1.175 93 A CA 1.153 53.161 52.037 -0.050 0.000 0.628 93 A CB -0.445 18.534 19.000 -0.035 0.000 0.814 93 A HN 0.282 nan 8.150 nan 0.000 0.444 94 Q N -0.605 119.210 119.800 0.024 0.000 2.119 94 Q HA -0.090 4.243 4.340 -0.011 0.000 0.201 94 Q C 2.146 178.192 176.000 0.076 0.000 0.972 94 Q CA 1.478 57.305 55.803 0.039 0.000 0.847 94 Q CB -0.183 28.567 28.738 0.020 0.000 0.903 94 Q HN 0.507 nan 8.270 nan 0.000 0.433 95 V N 0.322 120.297 119.914 0.102 0.000 2.295 95 V HA -0.249 3.864 4.120 -0.011 0.000 0.246 95 V C 1.909 178.170 176.094 0.279 0.000 1.049 95 V CA 1.616 64.016 62.300 0.168 0.000 1.024 95 V CB -0.570 31.365 31.823 0.186 0.000 0.648 95 V HN 0.306 nan 8.190 nan 0.000 0.447 96 F N 0.750 120.704 119.950 0.007 0.000 2.293 96 F HA -0.018 4.502 4.527 -0.011 0.000 0.300 96 F C 2.341 178.135 175.800 -0.010 0.000 1.086 96 F CA 0.618 58.621 58.000 0.006 0.000 1.375 96 F CB -1.128 37.879 39.000 0.012 0.000 1.045 96 F HN 0.117 nan 8.300 nan 0.000 0.516 97 A N -0.803 122.108 122.820 0.151 0.000 2.067 97 A HA -0.144 4.169 4.320 -0.011 0.000 0.219 97 A C 2.172 179.755 177.584 -0.002 0.000 1.158 97 A CA 1.155 53.224 52.037 0.053 0.000 0.661 97 A CB -0.284 18.738 19.000 0.035 0.000 0.801 97 A HN 0.285 nan 8.150 nan 0.000 0.452 98 Q N -0.710 119.091 119.800 0.002 0.000 2.134 98 Q HA 0.018 4.351 4.340 -0.011 0.000 0.195 98 Q C 2.356 178.279 176.000 -0.127 0.000 0.958 98 Q CA 1.318 57.087 55.803 -0.057 0.000 0.840 98 Q CB -0.752 27.971 28.738 -0.026 0.000 0.918 98 Q HN 0.441 nan 8.270 nan 0.000 0.467 99 V N 0.873 120.739 119.914 -0.080 0.000 2.261 99 V HA -0.207 3.907 4.120 -0.011 0.000 0.246 99 V C 2.527 178.512 176.094 -0.181 0.000 1.047 99 V CA 1.496 63.728 62.300 -0.113 0.000 1.015 99 V CB -0.701 31.045 31.823 -0.127 0.000 0.642 99 V HN 0.066 nan 8.190 nan 0.000 0.446 100 V N 0.390 120.180 119.914 -0.206 0.000 2.261 100 V HA -0.154 3.960 4.120 -0.011 0.000 0.246 100 V C 0.170 176.186 176.094 -0.131 0.000 1.047 100 V CA 2.633 64.821 62.300 -0.187 0.000 1.015 100 V CB -1.811 29.918 31.823 -0.157 0.000 0.642 100 V HN 0.514 nan 8.190 nan 0.000 0.446 101 P HA -0.154 nan 4.420 nan 0.000 0.215 101 P C 1.707 178.917 177.300 -0.149 0.000 1.153 101 P CA 1.446 64.477 63.100 -0.116 0.000 0.853 101 P CB -0.093 31.541 31.700 -0.110 0.000 0.788 102 R N -0.759 119.590 120.500 -0.251 0.000 2.115 102 R HA -0.056 4.277 4.340 -0.011 0.000 0.230 102 R C 2.089 178.295 176.300 -0.157 0.000 1.111 102 R CA 0.953 56.827 56.100 -0.376 0.000 0.976 102 R CB -0.932 28.775 30.300 -0.988 0.000 0.870 102 R HN 0.067 nan 8.270 nan 0.000 0.445 103 V N 0.430 120.316 119.914 -0.046 0.000 2.379 103 V HA -0.182 3.932 4.120 -0.011 0.000 0.245 103 V C 1.744 177.842 176.094 0.007 0.000 1.044 103 V CA 1.330 63.672 62.300 0.070 0.000 1.036 103 V CB -0.231 31.609 31.823 0.028 0.000 0.664 103 V HN 0.202 nan 8.190 nan 0.000 0.453 104 L N -0.341 120.863 121.223 -0.031 0.000 2.395 104 L HA -0.025 4.308 4.340 -0.011 0.000 0.218 104 L C 2.264 179.120 176.870 -0.023 0.000 1.130 104 L CA 1.446 56.269 54.840 -0.028 0.000 0.826 104 L CB -0.762 41.274 42.059 -0.037 0.000 0.941 104 L HN 0.371 nan 8.230 nan 0.000 0.451 105 E N -0.559 119.623 120.200 -0.031 0.000 2.107 105 E HA -0.140 4.203 4.350 -0.011 0.000 0.191 105 E C 2.152 178.749 176.600 -0.004 0.000 0.982 105 E CA 0.984 57.368 56.400 -0.027 0.000 0.809 105 E CB 0.123 29.794 29.700 -0.048 0.000 0.756 105 E HN 0.463 nan 8.360 nan 0.000 0.459 106 A N 0.171 122.999 122.820 0.012 0.000 1.984 106 A HA 0.374 4.687 4.320 -0.011 0.000 0.214 106 A C 1.234 178.829 177.584 0.018 0.000 1.173 106 A CA 0.813 52.866 52.037 0.028 0.000 0.673 106 A CB 0.418 19.453 19.000 0.058 0.000 0.830 106 A HN 0.194 nan 8.150 nan 0.000 0.453 107 A N -0.364 122.462 122.820 0.010 0.000 3.216 107 A HA 0.611 4.924 4.320 -0.011 0.000 0.321 107 A C -2.083 175.500 177.584 -0.002 0.000 1.042 107 A CA -0.875 51.163 52.037 0.003 0.000 0.838 107 A CB 0.364 19.360 19.000 -0.005 0.000 1.136 107 A HN 0.092 nan 8.150 nan 0.000 0.483 108 P HA -0.085 nan 4.420 nan 0.000 0.222 108 P C 0.648 177.947 177.300 -0.001 0.000 1.147 108 P CA 1.350 64.448 63.100 -0.004 0.000 0.790 108 P CB 0.393 32.091 31.700 -0.003 0.000 0.780 109 E N -1.135 119.066 120.200 0.001 0.000 2.481 109 E HA 0.261 4.604 4.350 -0.011 0.000 0.198 109 E C 0.526 177.126 176.600 0.000 0.000 1.027 109 E CA -0.234 56.167 56.400 0.003 0.000 0.900 109 E CB -0.233 29.470 29.700 0.006 0.000 0.993 109 E HN 0.101 nan 8.360 nan 0.000 0.482 110 A N 0.823 123.640 122.820 -0.005 0.000 2.440 110 A HA 0.274 4.588 4.320 -0.011 0.000 0.251 110 A C 0.250 177.829 177.584 -0.009 0.000 1.089 110 A CA -0.453 51.578 52.037 -0.011 0.000 0.779 110 A CB 0.403 19.391 19.000 -0.020 0.000 1.022 110 A HN 0.049 nan 8.150 nan 0.000 0.492 111 V N 3.873 123.781 119.914 -0.010 0.000 2.585 111 V HA 0.056 4.169 4.120 -0.011 0.000 0.296 111 V C 0.425 176.509 176.094 -0.016 0.000 1.035 111 V CA 0.294 62.589 62.300 -0.008 0.000 1.084 111 V CB 0.350 32.166 31.823 -0.012 0.000 0.953 111 V HN 0.645 nan 8.190 nan 0.000 0.483 112 L N 5.834 127.052 121.223 -0.009 0.000 2.276 112 L HA 0.439 4.773 4.340 -0.011 0.000 0.286 112 L C -0.407 176.458 176.870 -0.008 0.000 1.061 112 L CA -0.480 54.350 54.840 -0.016 0.000 0.807 112 L CB 1.226 43.280 42.059 -0.009 0.000 1.177 112 L HN 0.455 nan 8.230 nan 0.000 0.429 113 L N 5.272 126.483 121.223 -0.020 0.000 2.295 113 L HA 0.427 4.760 4.340 -0.011 0.000 0.281 113 L C -0.415 176.459 176.870 0.007 0.000 1.018 113 L CA -0.248 54.581 54.840 -0.018 0.000 0.841 113 L CB 1.570 43.603 42.059 -0.043 0.000 1.218 113 L HN 0.222 nan 8.230 nan 0.000 0.424 114 V N 5.706 125.648 119.914 0.045 0.000 2.432 114 V HA 0.531 4.644 4.120 -0.011 0.000 0.275 114 V C 0.965 177.101 176.094 0.071 0.000 1.043 114 V CA 0.412 62.783 62.300 0.118 0.000 0.925 114 V CB 0.763 32.705 31.823 0.198 0.000 0.985 114 V HN 0.944 nan 8.190 nan 0.000 0.466 115 A N 3.394 126.265 122.820 0.085 0.000 2.055 115 A HA 0.202 4.516 4.320 -0.011 0.000 0.205 115 A C 1.227 178.841 177.584 0.049 0.000 1.235 115 A CA 0.192 52.249 52.037 0.033 0.000 0.822 115 A CB -0.103 18.907 19.000 0.016 0.000 0.903 115 A HN 0.650 nan 8.150 nan 0.000 0.473 116 T N 2.391 117.009 114.554 0.108 0.000 2.891 116 T HA 0.050 4.394 4.350 -0.011 0.000 0.296 116 T C 0.087 174.761 174.700 -0.044 0.000 1.025 116 T CA 0.508 62.632 62.100 0.040 0.000 1.149 116 T CB -0.255 68.646 68.868 0.055 0.000 1.007 116 T HN 0.481 nan 8.240 nan 0.000 0.528 117 N N 3.677 122.356 118.700 -0.036 0.000 2.515 117 N HA 0.295 5.029 4.740 -0.011 0.000 0.279 117 N C -2.499 172.963 175.510 -0.080 0.000 1.164 117 N CA -1.686 51.348 53.050 -0.028 0.000 0.982 117 N CB 0.821 39.312 38.487 0.006 0.000 1.170 117 N HN 0.367 nan 8.380 nan 0.000 0.474 118 P HA 0.005 nan 4.420 nan 0.000 0.281 118 P C 0.835 178.133 177.300 -0.004 0.000 1.286 118 P CA -0.151 62.941 63.100 -0.012 0.000 0.772 118 P CB 0.878 32.572 31.700 -0.011 0.000 0.862 119 V N 2.868 122.811 119.914 0.047 0.000 2.278 119 V HA -0.286 3.827 4.120 -0.011 0.000 0.251 119 V C 1.947 178.058 176.094 0.029 0.000 1.062 119 V CA 2.054 64.370 62.300 0.028 0.000 1.038 119 V CB -1.287 30.546 31.823 0.017 0.000 0.646 119 V HN 0.424 nan 8.190 nan 0.000 0.447 120 D N 0.650 121.077 120.400 0.045 0.000 2.097 120 D HA -0.118 4.515 4.640 -0.011 0.000 0.195 120 D C 2.279 178.609 176.300 0.051 0.000 0.989 120 D CA 1.793 55.821 54.000 0.046 0.000 0.827 120 D CB -0.242 40.585 40.800 0.045 0.000 0.966 120 D HN 0.448 nan 8.370 nan 0.000 0.456 121 V N 1.574 121.507 119.914 0.032 0.000 2.427 121 V HA -0.219 3.894 4.120 -0.011 0.000 0.248 121 V C 2.498 178.601 176.094 0.014 0.000 1.051 121 V CA 1.107 63.427 62.300 0.032 0.000 1.048 121 V CB -0.373 31.458 31.823 0.013 0.000 0.666 121 V HN 0.164 nan 8.190 nan 0.000 0.456 122 M N -0.080 119.488 119.600 -0.052 0.000 2.213 122 M HA -0.120 4.353 4.480 -0.011 0.000 0.263 122 M C 2.252 178.607 176.300 0.091 0.000 1.062 122 M CA 1.736 56.950 55.300 -0.144 0.000 1.105 122 M CB -1.731 30.637 32.600 -0.385 0.000 1.385 122 M HN 0.394 nan 8.290 nan 0.000 0.417 123 T N 0.138 114.762 114.554 0.116 0.000 2.746 123 T HA -0.193 4.150 4.350 -0.011 0.000 0.267 123 T C 1.794 176.623 174.700 0.214 0.000 1.039 123 T CA 1.663 63.865 62.100 0.169 0.000 1.142 123 T CB -0.175 68.760 68.868 0.111 0.000 0.866 123 T HN 0.330 nan 8.240 nan 0.000 0.444 124 Q N 0.928 120.846 119.800 0.197 0.000 2.050 124 Q HA -0.088 4.246 4.340 -0.011 0.000 0.202 124 Q C 2.202 178.342 176.000 0.234 0.000 0.980 124 Q CA 1.562 57.525 55.803 0.267 0.000 0.840 124 Q CB -0.740 28.133 28.738 0.225 0.000 0.898 124 Q HN 0.344 nan 8.270 nan 0.000 0.424 125 V N 0.813 120.827 119.914 0.168 0.000 2.287 125 V HA -0.309 3.805 4.120 -0.011 0.000 0.248 125 V C 2.326 178.539 176.094 0.199 0.000 1.053 125 V CA 1.944 64.334 62.300 0.149 0.000 1.027 125 V CB -1.348 30.539 31.823 0.107 0.000 0.646 125 V HN 0.568 nan 8.190 nan 0.000 0.447 126 A N -0.876 122.124 122.820 0.300 0.000 1.902 126 A HA -0.283 4.030 4.320 -0.011 0.000 0.217 126 A C 2.176 179.860 177.584 0.166 0.000 1.181 126 A CA 2.211 54.395 52.037 0.246 0.000 0.623 126 A CB -0.812 18.348 19.000 0.266 0.000 0.818 126 A HN 0.664 nan 8.150 nan 0.000 0.443 127 Y N 0.829 121.170 120.300 0.068 0.000 2.097 127 Y HA -0.151 4.393 4.550 -0.011 0.000 0.282 127 Y C 2.654 178.538 175.900 -0.027 0.000 1.152 127 Y CA 1.407 59.514 58.100 0.010 0.000 1.136 127 Y CB -0.942 37.525 38.460 0.010 0.000 0.975 127 Y HN 0.296 nan 8.280 nan 0.000 0.498 128 A N 0.420 123.090 122.820 -0.249 0.000 1.908 128 A HA -0.177 4.137 4.320 -0.011 0.000 0.218 128 A C 2.358 179.814 177.584 -0.213 0.000 1.181 128 A CA 2.058 53.892 52.037 -0.338 0.000 0.627 128 A CB -1.240 17.675 19.000 -0.142 0.000 0.818 128 A HN 0.574 nan 8.150 nan 0.000 0.445 129 L N 0.339 121.507 121.223 -0.092 0.000 2.156 129 L HA -0.136 4.198 4.340 -0.011 0.000 0.208 129 L C 2.963 179.786 176.870 -0.078 0.000 1.095 129 L CA 1.341 56.143 54.840 -0.062 0.000 0.770 129 L CB -0.383 41.673 42.059 -0.006 0.000 0.914 129 L HN 0.610 nan 8.230 nan 0.000 0.439 130 S N -0.413 115.241 115.700 -0.077 0.000 2.387 130 S HA -0.037 4.427 4.470 -0.011 0.000 0.226 130 S C 1.833 176.389 174.600 -0.073 0.000 1.026 130 S CA 0.797 58.964 58.200 -0.055 0.000 0.972 130 S CB -0.338 62.859 63.200 -0.005 0.000 0.814 130 S HN 0.508 nan 8.310 nan 0.000 0.477 131 G N 0.951 109.674 108.800 -0.128 0.000 2.184 131 G HA2 -0.241 3.713 3.960 -0.011 0.000 0.264 131 G HA3 -0.241 3.713 3.960 -0.011 0.000 0.264 131 G C 0.043 174.907 174.900 -0.060 0.000 0.975 131 G CA 0.512 45.542 45.100 -0.117 0.000 0.642 131 G HN 0.568 nan 8.290 nan 0.000 0.536 132 L N 0.984 122.199 121.223 -0.013 0.000 2.466 132 L HA 0.428 4.761 4.340 -0.011 0.000 0.257 132 L C -1.507 175.439 176.870 0.127 0.000 1.189 132 L CA -2.075 52.795 54.840 0.050 0.000 0.813 132 L CB 0.307 42.407 42.059 0.067 0.000 1.118 132 L HN -0.099 nan 8.230 nan 0.000 0.471 133 P HA 0.070 nan 4.420 nan 0.000 0.268 133 P C -2.121 175.267 177.300 0.146 0.000 1.205 133 P CA -0.987 62.191 63.100 0.130 0.000 0.771 133 P CB 0.094 31.836 31.700 0.069 0.000 0.858 134 P HA -0.188 nan 4.420 nan 0.000 0.217 134 P C 1.484 178.717 177.300 -0.112 0.000 1.151 134 P CA 1.909 64.851 63.100 -0.263 0.000 0.849 134 P CB -0.322 31.219 31.700 -0.265 0.000 0.787 135 G N -0.373 108.414 108.800 -0.022 0.000 2.484 135 G HA2 -0.190 3.764 3.960 -0.011 0.000 0.218 135 G HA3 -0.190 3.764 3.960 -0.011 0.000 0.218 135 G C 1.463 176.366 174.900 0.005 0.000 1.130 135 G CA 0.105 45.200 45.100 -0.007 0.000 0.784 135 G HN 0.244 nan 8.290 nan 0.000 0.543 136 R N -0.182 120.332 120.500 0.023 0.000 2.323 136 R HA 0.093 4.427 4.340 -0.011 0.000 0.198 136 R C -0.273 176.047 176.300 0.034 0.000 0.988 136 R CA 0.187 56.304 56.100 0.029 0.000 1.041 136 R CB 0.278 30.601 30.300 0.038 0.000 0.926 136 R HN 0.253 nan 8.270 nan 0.000 0.476 137 V N 1.820 121.758 119.914 0.041 0.000 2.349 137 V HA 0.283 4.396 4.120 -0.011 0.000 0.284 137 V C -0.241 175.873 176.094 0.033 0.000 1.014 137 V CA -0.720 61.615 62.300 0.057 0.000 0.826 137 V CB 1.920 33.821 31.823 0.129 0.000 1.009 137 V HN -0.223 nan 8.190 nan 0.000 0.431 138 V N 3.431 123.359 119.914 0.023 0.000 2.540 138 V HA 0.823 4.937 4.120 -0.011 0.000 0.302 138 V C 0.669 176.769 176.094 0.009 0.000 1.035 138 V CA -0.394 61.909 62.300 0.004 0.000 0.873 138 V CB 2.033 33.846 31.823 -0.018 0.000 0.992 138 V HN 0.873 nan 8.190 nan 0.000 0.428 139 G N 1.480 110.283 108.800 0.005 0.000 2.389 139 G HA2 0.459 4.413 3.960 -0.011 0.000 0.328 139 G HA3 0.459 4.413 3.960 -0.011 0.000 0.328 139 G C 0.930 175.803 174.900 -0.046 0.000 1.133 139 G CA 0.245 45.344 45.100 -0.001 0.000 0.891 139 G HN 0.892 nan 8.290 nan 0.000 0.485 140 S N 1.209 116.865 115.700 -0.074 0.000 2.419 140 S HA 0.093 4.557 4.470 -0.011 0.000 0.235 140 S C 1.983 176.498 174.600 -0.143 0.000 1.019 140 S CA 1.090 59.217 58.200 -0.120 0.000 0.982 140 S CB -0.799 62.312 63.200 -0.148 0.000 0.789 140 S HN 2.304 nan 8.310 nan 0.000 0.490 141 G N 1.569 110.281 108.800 -0.147 0.000 2.596 141 G HA2 -0.385 3.568 3.960 -0.011 0.000 0.295 141 G HA3 -0.385 3.568 3.960 -0.011 0.000 0.295 141 G C 0.663 175.466 174.900 -0.162 0.000 1.240 141 G CA 1.398 46.433 45.100 -0.108 0.000 0.985 141 G HN 1.303 nan 8.290 nan 0.000 0.555 142 T N -0.983 113.543 114.554 -0.047 0.000 3.235 142 T HA 0.436 4.780 4.350 -0.011 0.000 0.251 142 T C 2.135 176.843 174.700 0.012 0.000 1.060 142 T CA 0.987 63.100 62.100 0.021 0.000 0.949 142 T CB 0.301 69.187 68.868 0.031 0.000 1.020 142 T HN 0.758 nan 8.240 nan 0.000 0.564 143 I N 1.081 121.633 120.570 -0.029 0.000 2.248 143 I HA -0.076 4.088 4.170 -0.011 0.000 0.248 143 I C 1.993 178.127 176.117 0.028 0.000 1.107 143 I CA 1.200 62.510 61.300 0.018 0.000 1.373 143 I CB -0.190 37.798 38.000 -0.019 0.000 1.055 143 I HN 0.368 nan 8.210 nan 0.000 0.418 144 L N -0.311 120.903 121.223 -0.015 0.000 2.131 144 L HA -0.174 4.159 4.340 -0.011 0.000 0.206 144 L C 2.019 178.940 176.870 0.085 0.000 1.087 144 L CA 1.542 56.400 54.840 0.030 0.000 0.767 144 L CB -0.624 41.445 42.059 0.017 0.000 0.917 144 L HN 0.333 nan 8.230 nan 0.000 0.441 145 D N -1.013 119.457 120.400 0.117 0.000 2.117 145 D HA -0.170 4.463 4.640 -0.011 0.000 0.197 145 D C 1.866 178.242 176.300 0.127 0.000 0.987 145 D CA 1.708 55.778 54.000 0.116 0.000 0.829 145 D CB -0.058 40.812 40.800 0.118 0.000 0.961 145 D HN 0.320 nan 8.370 nan 0.000 0.460 146 T N 1.291 115.926 114.554 0.136 0.000 2.720 146 T HA -0.130 4.214 4.350 -0.011 0.000 0.268 146 T C 2.142 176.930 174.700 0.147 0.000 1.037 146 T CA 1.486 63.696 62.100 0.183 0.000 1.144 146 T CB -0.233 68.739 68.868 0.172 0.000 0.864 146 T HN 0.204 nan 8.240 nan 0.000 0.444 147 A N 1.576 124.460 122.820 0.106 0.000 1.902 147 A HA -0.105 4.208 4.320 -0.011 0.000 0.217 147 A C 2.367 179.998 177.584 0.079 0.000 1.181 147 A CA 1.440 53.522 52.037 0.075 0.000 0.623 147 A CB -0.465 18.572 19.000 0.062 0.000 0.818 147 A HN 0.421 nan 8.150 nan 0.000 0.443 148 R N -1.849 118.711 120.500 0.100 0.000 2.081 148 R HA -0.090 4.244 4.340 -0.011 0.000 0.235 148 R C 2.012 178.407 176.300 0.159 0.000 1.131 148 R CA 1.448 57.610 56.100 0.103 0.000 0.960 148 R CB -0.491 29.861 30.300 0.087 0.000 0.856 148 R HN 0.522 nan 8.270 nan 0.000 0.436 149 F N 2.052 121.982 119.950 -0.033 0.000 2.095 149 F HA -0.169 4.352 4.527 -0.011 0.000 0.298 149 F C 2.028 177.773 175.800 -0.091 0.000 1.104 149 F CA 1.578 59.525 58.000 -0.089 0.000 1.232 149 F CB -0.349 38.572 39.000 -0.132 0.000 0.987 149 F HN -0.128 nan 8.300 nan 0.000 0.475 150 R N -0.090 120.395 120.500 -0.025 0.000 2.075 150 R HA -0.081 4.253 4.340 -0.011 0.000 0.232 150 R C 2.429 178.689 176.300 -0.066 0.000 1.126 150 R CA 1.311 57.318 56.100 -0.155 0.000 0.963 150 R CB -0.846 29.375 30.300 -0.132 0.000 0.858 150 R HN 0.316 nan 8.270 nan 0.000 0.435 151 A N 1.313 124.136 122.820 0.004 0.000 1.902 151 A HA -0.122 4.191 4.320 -0.011 0.000 0.217 151 A C 2.182 179.797 177.584 0.052 0.000 1.181 151 A CA 1.165 53.216 52.037 0.024 0.000 0.623 151 A CB -0.537 18.486 19.000 0.038 0.000 0.818 151 A HN 0.175 nan 8.150 nan 0.000 0.443 152 L N -0.800 120.475 121.223 0.087 0.000 2.093 152 L HA -0.138 4.196 4.340 -0.011 0.000 0.208 152 L C 2.546 179.501 176.870 0.142 0.000 1.085 152 L CA 0.844 55.760 54.840 0.126 0.000 0.755 152 L CB -0.434 41.721 42.059 0.160 0.000 0.904 152 L HN 0.378 nan 8.230 nan 0.000 0.435 153 L N -0.592 120.679 121.223 0.080 0.000 2.093 153 L HA -0.180 4.154 4.340 -0.011 0.000 0.208 153 L C 2.872 179.804 176.870 0.103 0.000 1.085 153 L CA 1.045 55.921 54.840 0.060 0.000 0.755 153 L CB -0.632 41.345 42.059 -0.136 0.000 0.904 153 L HN 0.234 nan 8.230 nan 0.000 0.435 154 A N -0.044 122.800 122.820 0.039 0.000 1.883 154 A HA -0.250 4.064 4.320 -0.011 0.000 0.217 154 A C 2.159 179.791 177.584 0.079 0.000 1.186 154 A CA 1.843 53.902 52.037 0.037 0.000 0.624 154 A CB -0.473 18.526 19.000 -0.002 0.000 0.822 154 A HN 0.452 nan 8.150 nan 0.000 0.444 155 E N -1.926 118.330 120.200 0.094 0.000 2.110 155 E HA -0.200 4.144 4.350 -0.011 0.000 0.193 155 E C 1.882 178.554 176.600 0.121 0.000 0.988 155 E CA 1.381 57.837 56.400 0.093 0.000 0.804 155 E CB -0.281 29.475 29.700 0.093 0.000 0.745 155 E HN 0.794 nan 8.360 nan 0.000 0.458 156 Y N 0.950 121.287 120.300 0.060 0.000 2.163 156 Y HA -0.157 4.387 4.550 -0.011 0.000 0.288 156 Y C 1.872 177.813 175.900 0.068 0.000 1.136 156 Y CA 1.418 59.561 58.100 0.072 0.000 1.147 156 Y CB 0.095 38.617 38.460 0.102 0.000 0.987 156 Y HN -0.065 nan 8.280 nan 0.000 0.509 157 L N -0.541 120.831 121.223 0.248 0.000 2.477 157 L HA 0.048 4.381 4.340 -0.011 0.000 0.220 157 L C 0.248 177.185 176.870 0.113 0.000 1.106 157 L CA 0.176 55.143 54.840 0.210 0.000 0.851 157 L CB 0.009 42.278 42.059 0.351 0.000 0.994 157 L HN 0.027 nan 8.230 nan 0.000 0.462 158 R N -0.086 120.459 120.500 0.075 0.000 3.332 158 R HA -0.102 4.232 4.340 -0.011 0.000 0.263 158 R C -1.131 175.207 176.300 0.063 0.000 1.053 158 R CA 0.205 56.333 56.100 0.047 0.000 0.705 158 R CB -2.852 27.458 30.300 0.016 0.000 1.166 158 R HN 0.112 nan 8.270 nan 0.000 0.427 159 V N -0.231 119.721 119.914 0.064 0.000 2.789 159 V HA 0.752 4.866 4.120 -0.011 0.000 0.311 159 V C 0.736 176.823 176.094 -0.012 0.000 1.073 159 V CA -0.891 61.430 62.300 0.036 0.000 0.921 159 V CB 2.238 34.087 31.823 0.043 0.000 1.009 159 V HN 0.482 nan 8.190 nan 0.000 0.426 160 A N 6.268 129.070 122.820 -0.030 0.000 2.531 160 A HA 0.361 4.675 4.320 -0.011 0.000 0.236 160 A C -1.059 176.474 177.584 -0.085 0.000 1.062 160 A CA -0.517 51.494 52.037 -0.044 0.000 0.760 160 A CB -0.086 18.890 19.000 -0.041 0.000 0.995 160 A HN 0.720 nan 8.150 nan 0.000 0.501 161 P HA -0.223 nan 4.420 nan 0.000 0.223 161 P C 1.254 178.453 177.300 -0.168 0.000 1.151 161 P CA 1.407 64.438 63.100 -0.115 0.000 0.787 161 P CB -0.035 31.625 31.700 -0.067 0.000 0.788 162 Q N 0.027 119.751 119.800 -0.127 0.000 2.181 162 Q HA -0.100 4.234 4.340 -0.011 0.000 0.205 162 Q C 1.385 177.238 176.000 -0.244 0.000 0.980 162 Q CA 1.704 57.432 55.803 -0.125 0.000 0.862 162 Q CB -0.995 27.706 28.738 -0.062 0.000 0.905 162 Q HN 0.097 nan 8.270 nan 0.000 0.429 163 S N 0.164 115.691 115.700 -0.288 0.000 2.556 163 S HA 0.217 4.681 4.470 -0.011 0.000 0.216 163 S C -0.104 174.122 174.600 -0.624 0.000 0.970 163 S CA -0.365 57.601 58.200 -0.389 0.000 0.912 163 S CB 0.886 63.963 63.200 -0.205 0.000 0.790 163 S HN 0.146 nan 8.310 nan 0.000 0.504 164 V N 2.981 122.531 119.914 -0.607 0.000 2.333 164 V HA 0.289 4.402 4.120 -0.011 0.000 0.274 164 V C -0.753 174.944 176.094 -0.661 0.000 1.028 164 V CA -0.632 61.340 62.300 -0.547 0.000 0.851 164 V CB 0.377 31.994 31.823 -0.345 0.000 1.000 164 V HN 0.386 nan 8.190 nan 0.000 0.456 165 H N 3.569 122.474 119.070 -0.274 0.000 2.724 165 H HA 0.753 5.303 4.556 -0.011 0.000 0.278 165 H C 0.204 175.304 175.328 -0.380 0.000 1.159 165 H CA 0.195 56.068 56.048 -0.291 0.000 1.254 165 H CB 1.038 30.645 29.762 -0.258 0.000 1.412 165 H HN 0.847 nan 8.280 nan 0.000 0.488 166 A N 2.870 125.481 122.820 -0.348 0.000 2.549 166 A HA 0.632 4.946 4.320 -0.011 0.000 0.297 166 A C -1.668 175.810 177.584 -0.177 0.000 1.061 166 A CA -0.843 50.907 52.037 -0.478 0.000 0.690 166 A CB 1.672 20.020 19.000 -1.088 0.000 1.287 166 A HN 0.511 nan 8.150 nan 0.000 0.402 167 Y N -1.238 119.061 120.300 -0.002 0.000 2.677 167 Y HA 0.848 5.391 4.550 -0.011 0.000 0.334 167 Y C -1.368 174.640 175.900 0.181 0.000 1.154 167 Y CA -2.661 55.505 58.100 0.110 0.000 1.070 167 Y CB 0.374 38.855 38.460 0.036 0.000 1.294 167 Y HN 0.594 nan 8.280 nan 0.000 0.475 168 V N 2.626 122.690 119.914 0.250 0.000 2.656 168 V HA 0.607 4.721 4.120 -0.011 0.000 0.307 168 V C -0.374 175.665 176.094 -0.091 0.000 1.051 168 V CA -0.736 61.597 62.300 0.055 0.000 0.893 168 V CB 1.786 33.626 31.823 0.027 0.000 0.999 168 V HN 0.754 nan 8.190 nan 0.000 0.426 169 L N 2.824 123.980 121.223 -0.111 0.000 2.279 169 L HA 0.994 5.327 4.340 -0.011 0.000 0.262 169 L C 0.902 177.731 176.870 -0.068 0.000 1.019 169 L CA 0.028 54.780 54.840 -0.147 0.000 0.823 169 L CB 1.980 43.922 42.059 -0.195 0.000 1.358 169 L HN 0.923 nan 8.230 nan 0.000 0.432 170 G N 0.659 109.423 108.800 -0.060 0.000 2.481 170 G HA2 -0.218 3.735 3.960 -0.011 0.000 0.230 170 G HA3 -0.218 3.735 3.960 -0.011 0.000 0.230 170 G C -0.398 174.499 174.900 -0.005 0.000 1.210 170 G CA -0.069 45.014 45.100 -0.028 0.000 0.936 170 G HN 0.764 nan 8.290 nan 0.000 0.583 171 E N 0.622 120.825 120.200 0.005 0.000 2.384 171 E HA 0.248 4.592 4.350 -0.011 0.000 0.266 171 E C 0.036 176.667 176.600 0.051 0.000 1.012 171 E CA -0.235 56.179 56.400 0.024 0.000 0.901 171 E CB 0.263 29.968 29.700 0.009 0.000 0.967 171 E HN 0.625 nan 8.360 nan 0.000 0.435 172 H N 3.779 122.834 119.070 -0.025 0.000 3.216 172 H HA 0.347 4.896 4.556 -0.011 0.000 0.263 172 H C -0.140 175.171 175.328 -0.028 0.000 1.601 172 H CA 1.056 57.086 56.048 -0.029 0.000 1.509 172 H CB -0.392 29.352 29.762 -0.029 0.000 1.759 172 H HN 0.636 nan 8.280 nan 0.000 0.533 173 G N 2.711 111.378 108.800 -0.221 0.000 2.336 173 G HA2 -0.092 3.862 3.960 -0.011 0.000 0.286 173 G HA3 -0.092 3.862 3.960 -0.011 0.000 0.286 173 G C -0.114 174.745 174.900 -0.068 0.000 1.269 173 G CA -0.212 44.777 45.100 -0.185 0.000 0.873 173 G HN 0.310 nan 8.290 nan 0.000 0.494 174 D N 0.352 120.751 120.400 -0.002 0.000 2.218 174 D HA -0.057 4.577 4.640 -0.011 0.000 0.204 174 D C 2.496 178.801 176.300 0.007 0.000 0.976 174 D CA 1.871 55.889 54.000 0.031 0.000 0.853 174 D CB -0.030 40.800 40.800 0.051 0.000 0.939 174 D HN 0.450 nan 8.370 nan 0.000 0.481 175 S N 0.038 115.738 115.700 -0.001 0.000 2.577 175 S HA 0.010 4.474 4.470 -0.011 0.000 0.219 175 S C 0.627 175.223 174.600 -0.006 0.000 0.962 175 S CA -0.614 57.586 58.200 -0.001 0.000 0.921 175 S CB -0.407 62.794 63.200 0.001 0.000 0.789 175 S HN 0.340 nan 8.310 nan 0.000 0.497 176 E N 0.893 121.084 120.200 -0.015 0.000 2.438 176 E HA 0.259 4.602 4.350 -0.011 0.000 0.261 176 E C -0.965 175.621 176.600 -0.023 0.000 1.103 176 E CA -0.601 55.787 56.400 -0.020 0.000 0.959 176 E CB 0.545 30.229 29.700 -0.028 0.000 0.958 176 E HN 0.085 nan 8.360 nan 0.000 0.447 177 V N 2.908 122.807 119.914 -0.025 0.000 2.350 177 V HA 0.148 4.262 4.120 -0.011 0.000 0.285 177 V C -0.422 175.652 176.094 -0.033 0.000 1.014 177 V CA -0.855 61.439 62.300 -0.010 0.000 0.831 177 V CB 0.918 32.748 31.823 0.011 0.000 1.000 177 V HN 0.506 nan 8.190 nan 0.000 0.433 178 L N 5.595 126.770 121.223 -0.079 0.000 2.313 178 L HA 0.284 4.618 4.340 -0.011 0.000 0.282 178 L C 0.357 177.228 176.870 0.002 0.000 1.092 178 L CA 0.441 55.133 54.840 -0.248 0.000 0.831 178 L CB 1.413 43.068 42.059 -0.674 0.000 1.159 178 L HN 0.444 nan 8.230 nan 0.000 0.442 179 V N 4.462 124.471 119.914 0.157 0.000 2.162 179 V HA 0.008 4.122 4.120 -0.011 0.000 0.255 179 V C 0.558 176.798 176.094 0.244 0.000 1.304 179 V CA -0.278 62.176 62.300 0.257 0.000 1.198 179 V CB -0.729 31.335 31.823 0.401 0.000 1.333 179 V HN 0.834 nan 8.190 nan 0.000 0.493 180 W N 1.778 123.223 121.300 0.242 0.000 2.392 180 W HA -0.189 4.465 4.660 -0.010 0.000 0.279 180 W C 2.674 179.259 176.519 0.109 0.000 1.225 180 W CA 1.362 58.830 57.345 0.204 0.000 1.233 180 W CB -0.259 29.293 29.460 0.154 0.000 1.122 180 W HN 0.661 nan 8.180 nan 0.000 0.561 181 S N -0.518 115.363 115.700 0.302 0.000 2.399 181 S HA -0.162 4.302 4.470 -0.011 0.000 0.231 181 S C 1.639 176.311 174.600 0.119 0.000 1.022 181 S CA 1.385 59.698 58.200 0.189 0.000 0.983 181 S CB -0.849 62.442 63.200 0.152 0.000 0.803 181 S HN 0.182 nan 8.310 nan 0.000 0.480 182 S N 0.517 116.266 115.700 0.082 0.000 2.578 182 S HA 0.682 5.145 4.470 -0.011 0.000 0.231 182 S C 0.519 175.074 174.600 -0.075 0.000 0.994 182 S CA -0.146 58.053 58.200 -0.002 0.000 0.956 182 S CB -0.053 63.132 63.200 -0.026 0.000 0.870 182 S HN 0.729 nan 8.310 nan 0.000 0.494 183 A N 1.419 124.206 122.820 -0.055 0.000 2.498 183 A HA 0.553 4.867 4.320 -0.011 0.000 0.239 183 A C 0.203 177.740 177.584 -0.078 0.000 1.068 183 A CA 0.123 52.080 52.037 -0.134 0.000 0.766 183 A CB 0.257 19.152 19.000 -0.174 0.000 1.003 183 A HN 0.602 nan 8.150 nan 0.000 0.497 184 Q N 0.248 119.983 119.800 -0.108 0.000 2.391 184 Q HA 0.573 4.907 4.340 -0.011 0.000 0.279 184 Q C -1.900 174.017 176.000 -0.139 0.000 1.028 184 Q CA -0.668 55.087 55.803 -0.080 0.000 0.836 184 Q CB 2.752 31.453 28.738 -0.062 0.000 1.414 184 Q HN 0.550 nan 8.270 nan 0.000 0.397 185 V N 0.684 120.455 119.914 -0.239 0.000 2.577 185 V HA 0.502 4.616 4.120 -0.011 0.000 0.303 185 V C 0.568 176.466 176.094 -0.326 0.000 1.042 185 V CA 0.131 62.173 62.300 -0.431 0.000 0.872 185 V CB 1.566 32.751 31.823 -1.063 0.000 0.998 185 V HN 1.046 nan 8.190 nan 0.000 0.423 186 G N 3.398 112.095 108.800 -0.172 0.000 2.283 186 G HA2 0.046 3.999 3.960 -0.011 0.000 0.280 186 G HA3 0.046 3.999 3.960 -0.011 0.000 0.280 186 G C 1.200 176.071 174.900 -0.049 0.000 1.029 186 G CA 0.920 45.966 45.100 -0.091 0.000 0.840 186 G HN 2.436 nan 8.290 nan 0.000 0.505 187 G N -3.352 105.418 108.800 -0.050 0.000 2.159 187 G HA2 -0.022 3.932 3.960 -0.011 0.000 0.256 187 G HA3 -0.022 3.932 3.960 -0.011 0.000 0.256 187 G C 0.338 175.231 174.900 -0.011 0.000 0.977 187 G CA 0.564 45.644 45.100 -0.034 0.000 0.652 187 G HN 1.640 nan 8.290 nan 0.000 0.531 188 V N 1.757 121.670 119.914 -0.003 0.000 2.435 188 V HA 0.515 4.628 4.120 -0.011 0.000 0.290 188 V C -1.760 174.363 176.094 0.049 0.000 1.030 188 V CA -1.835 60.495 62.300 0.051 0.000 0.881 188 V CB 1.923 33.829 31.823 0.138 0.000 0.983 188 V HN 0.063 nan 8.190 nan 0.000 0.445 189 P HA 0.012 nan 4.420 nan 0.000 0.265 189 P C 0.703 178.071 177.300 0.114 0.000 1.187 189 P CA -0.090 63.049 63.100 0.066 0.000 0.766 189 P CB 0.609 32.349 31.700 0.068 0.000 0.820 190 L N 4.299 125.586 121.223 0.106 0.000 2.013 190 L HA -0.218 4.116 4.340 -0.011 0.000 0.212 190 L C 1.775 178.781 176.870 0.227 0.000 1.073 190 L CA 2.208 57.142 54.840 0.156 0.000 0.753 190 L CB -1.318 40.817 42.059 0.128 0.000 0.890 190 L HN 0.253 nan 8.230 nan 0.000 0.432 191 L N -0.278 121.054 121.223 0.181 0.000 2.083 191 L HA -0.190 4.144 4.340 -0.011 0.000 0.209 191 L C 2.554 179.495 176.870 0.119 0.000 1.083 191 L CA 1.687 56.611 54.840 0.140 0.000 0.752 191 L CB -1.066 41.048 42.059 0.093 0.000 0.899 191 L HN 0.417 nan 8.230 nan 0.000 0.433 192 E N -1.595 118.678 120.200 0.122 0.000 2.072 192 E HA -0.248 4.096 4.350 -0.011 0.000 0.191 192 E C 2.107 178.779 176.600 0.120 0.000 0.985 192 E CA 1.099 57.559 56.400 0.100 0.000 0.801 192 E CB -0.291 29.464 29.700 0.091 0.000 0.750 192 E HN 0.354 nan 8.360 nan 0.000 0.452 193 F N 1.952 121.925 119.950 0.038 0.000 2.065 193 F HA -0.282 4.238 4.527 -0.011 0.000 0.298 193 F C 2.268 178.100 175.800 0.054 0.000 1.112 193 F CA 1.778 59.801 58.000 0.038 0.000 1.212 193 F CB -0.550 38.469 39.000 0.032 0.000 0.975 193 F HN -0.043 nan 8.300 nan 0.000 0.476 194 A N 0.020 122.879 122.820 0.064 0.000 1.908 194 A HA -0.230 4.084 4.320 -0.011 0.000 0.218 194 A C 2.179 179.728 177.584 -0.058 0.000 1.181 194 A CA 1.950 53.990 52.037 0.006 0.000 0.627 194 A CB -0.997 18.124 19.000 0.203 0.000 0.818 194 A HN 0.600 nan 8.150 nan 0.000 0.445 195 E N -0.502 119.689 120.200 -0.015 0.000 2.058 195 E HA -0.165 4.178 4.350 -0.011 0.000 0.194 195 E C 2.289 178.844 176.600 -0.075 0.000 0.997 195 E CA 1.088 57.474 56.400 -0.024 0.000 0.801 195 E CB -0.278 29.423 29.700 0.002 0.000 0.746 195 E HN 0.625 nan 8.360 nan 0.000 0.450 196 A N 1.188 123.938 122.820 -0.116 0.000 2.015 196 A HA -0.095 4.219 4.320 -0.011 0.000 0.219 196 A C 1.901 179.370 177.584 -0.192 0.000 1.163 196 A CA 0.706 52.666 52.037 -0.128 0.000 0.646 196 A CB -0.126 18.813 19.000 -0.102 0.000 0.806 196 A HN 0.013 nan 8.150 nan 0.000 0.448 197 R N -0.907 119.403 120.500 -0.316 0.000 2.323 197 R HA 0.064 4.397 4.340 -0.011 0.000 0.198 197 R C 1.216 177.414 176.300 -0.169 0.000 0.988 197 R CA 0.720 56.633 56.100 -0.311 0.000 1.041 197 R CB -0.568 29.431 30.300 -0.502 0.000 0.926 197 R HN 0.780 nan 8.270 nan 0.000 0.476 198 G N 2.371 111.098 108.800 -0.121 0.000 2.147 198 G HA2 -0.293 3.661 3.960 -0.011 0.000 0.244 198 G HA3 -0.293 3.661 3.960 -0.011 0.000 0.244 198 G C 0.088 174.951 174.900 -0.062 0.000 1.005 198 G CA 0.399 45.453 45.100 -0.076 0.000 0.713 198 G HN 0.445 nan 8.290 nan 0.000 0.515 199 R N -1.219 119.251 120.500 -0.049 0.000 2.655 199 R HA 0.678 5.011 4.340 -0.011 0.000 0.261 199 R C 0.201 176.587 176.300 0.143 0.000 1.624 199 R CA -0.074 56.026 56.100 -0.001 0.000 1.655 199 R CB 0.209 30.442 30.300 -0.111 0.000 1.356 199 R HN 1.035 nan 8.270 nan 0.000 0.684 200 A N 2.962 125.843 122.820 0.100 0.000 2.546 200 A HA 0.184 4.498 4.320 -0.011 0.000 0.243 200 A C 0.348 178.036 177.584 0.174 0.000 1.063 200 A CA -0.121 51.982 52.037 0.110 0.000 0.757 200 A CB 0.190 19.221 19.000 0.052 0.000 0.991 200 A HN 0.692 nan 8.150 nan 0.000 0.503 201 L N 3.831 125.122 121.223 0.113 0.000 2.363 201 L HA 0.180 4.514 4.340 -0.011 0.000 0.286 201 L C 1.149 177.993 176.870 -0.044 0.000 1.106 201 L CA -0.234 54.601 54.840 -0.009 0.000 0.859 201 L CB 0.204 42.195 42.059 -0.114 0.000 1.223 201 L HN 0.895 nan 8.230 nan 0.000 0.446 202 S N 3.269 118.961 115.700 -0.014 0.000 2.608 202 S HA 0.322 4.786 4.470 -0.011 0.000 0.261 202 S C -1.732 172.806 174.600 -0.102 0.000 1.314 202 S CA -1.120 57.056 58.200 -0.040 0.000 0.992 202 S CB 0.956 64.155 63.200 -0.002 0.000 0.935 202 S HN 0.316 nan 8.310 nan 0.000 0.564 203 P HA -0.074 nan 4.420 nan 0.000 0.215 203 P C 1.068 178.303 177.300 -0.109 0.000 1.153 203 P CA 1.306 64.324 63.100 -0.137 0.000 0.853 203 P CB -0.043 31.599 31.700 -0.098 0.000 0.788 204 E N -0.515 119.650 120.200 -0.059 0.000 2.077 204 E HA -0.171 4.172 4.350 -0.011 0.000 0.193 204 E C 1.770 178.359 176.600 -0.018 0.000 0.989 204 E CA 1.217 57.600 56.400 -0.028 0.000 0.800 204 E CB -0.957 28.741 29.700 -0.003 0.000 0.746 204 E HN 0.307 nan 8.360 nan 0.000 0.452 205 D N 0.114 120.502 120.400 -0.020 0.000 2.117 205 D HA -0.114 4.519 4.640 -0.011 0.000 0.197 205 D C 1.935 178.201 176.300 -0.058 0.000 0.987 205 D CA 0.896 54.888 54.000 -0.013 0.000 0.829 205 D CB -0.166 40.615 40.800 -0.032 0.000 0.961 205 D HN 0.126 nan 8.370 nan 0.000 0.460 206 R N 0.656 121.062 120.500 -0.157 0.000 2.092 206 R HA -0.001 4.333 4.340 -0.011 0.000 0.231 206 R C 2.300 178.574 176.300 -0.044 0.000 1.119 206 R CA 1.089 57.042 56.100 -0.244 0.000 0.970 206 R CB -0.173 29.691 30.300 -0.726 0.000 0.864 206 R HN 0.081 nan 8.270 nan 0.000 0.440 207 A N 0.948 123.730 122.820 -0.062 0.000 1.930 207 A HA -0.141 4.172 4.320 -0.011 0.000 0.217 207 A C 2.100 179.709 177.584 0.041 0.000 1.175 207 A CA 0.995 53.026 52.037 -0.009 0.000 0.627 207 A CB -0.367 18.616 19.000 -0.028 0.000 0.815 207 A HN 0.168 nan 8.150 nan 0.000 0.443 208 R N -0.321 120.208 120.500 0.048 0.000 2.075 208 R HA -0.017 4.317 4.340 -0.011 0.000 0.232 208 R C 1.916 178.279 176.300 0.104 0.000 1.126 208 R CA 1.436 57.578 56.100 0.071 0.000 0.963 208 R CB -0.338 30.008 30.300 0.077 0.000 0.858 208 R HN 0.565 nan 8.270 nan 0.000 0.435 209 I N 0.965 121.624 120.570 0.149 0.000 2.286 209 I HA -0.292 3.871 4.170 -0.011 0.000 0.248 209 I C 2.373 178.584 176.117 0.157 0.000 1.115 209 I CA 1.407 62.830 61.300 0.205 0.000 1.392 209 I CB -0.444 37.772 38.000 0.360 0.000 1.065 209 I HN 0.334 nan 8.210 nan 0.000 0.418 210 D N 0.950 121.452 120.400 0.171 0.000 2.097 210 D HA -0.269 4.365 4.640 -0.011 0.000 0.195 210 D C 2.009 178.332 176.300 0.037 0.000 0.989 210 D CA 1.714 55.763 54.000 0.082 0.000 0.827 210 D CB 0.145 41.013 40.800 0.112 0.000 0.966 210 D HN 0.332 nan 8.370 nan 0.000 0.456 211 E N 0.118 120.349 120.200 0.053 0.000 2.077 211 E HA -0.114 4.230 4.350 -0.011 0.000 0.193 211 E C 2.091 178.723 176.600 0.053 0.000 0.989 211 E CA 1.868 58.295 56.400 0.046 0.000 0.800 211 E CB -0.803 28.923 29.700 0.043 0.000 0.746 211 E HN 0.311 nan 8.360 nan 0.000 0.452 212 G N 0.052 108.890 108.800 0.064 0.000 2.440 212 G HA2 -0.250 3.704 3.960 -0.011 0.000 0.218 212 G HA3 -0.250 3.704 3.960 -0.011 0.000 0.218 212 G C 1.657 176.589 174.900 0.053 0.000 1.154 212 G CA 1.222 46.363 45.100 0.069 0.000 0.767 212 G HN 0.262 nan 8.290 nan 0.000 0.552 213 V N 0.204 120.134 119.914 0.027 0.000 2.273 213 V HA -0.011 4.102 4.120 -0.011 0.000 0.242 213 V C 2.708 178.798 176.094 -0.007 0.000 1.035 213 V CA 1.779 64.076 62.300 -0.004 0.000 1.013 213 V CB -0.490 31.272 31.823 -0.102 0.000 0.652 213 V HN 0.325 nan 8.190 nan 0.000 0.452 214 R N 0.082 120.576 120.500 -0.011 0.000 2.105 214 R HA -0.133 4.201 4.340 -0.011 0.000 0.239 214 R C 1.809 178.151 176.300 0.071 0.000 1.135 214 R CA 1.273 57.378 56.100 0.008 0.000 0.967 214 R CB 0.068 30.376 30.300 0.014 0.000 0.861 214 R HN 0.290 nan 8.270 nan 0.000 0.442 215 R N -0.710 119.853 120.500 0.105 0.000 2.468 215 R HA 0.235 4.568 4.340 -0.011 0.000 0.280 215 R C 1.252 177.642 176.300 0.150 0.000 0.963 215 R CA 0.467 56.705 56.100 0.231 0.000 1.083 215 R CB 0.157 30.569 30.300 0.186 0.000 1.200 215 R HN 0.200 nan 8.270 nan 0.000 0.541 216 A N 1.315 124.167 122.820 0.054 0.000 1.917 216 A HA -0.149 4.164 4.320 -0.011 0.000 0.219 216 A C 2.236 179.811 177.584 -0.016 0.000 1.182 216 A CA 2.037 54.089 52.037 0.026 0.000 0.633 216 A CB -0.427 18.584 19.000 0.019 0.000 0.819 216 A HN 0.306 nan 8.150 nan 0.000 0.448 217 A N -1.473 121.279 122.820 -0.113 0.000 1.930 217 A HA -0.015 4.299 4.320 -0.011 0.000 0.217 217 A C 2.049 179.527 177.584 -0.176 0.000 1.175 217 A CA 1.486 53.410 52.037 -0.188 0.000 0.627 217 A CB -0.786 18.027 19.000 -0.310 0.000 0.815 217 A HN 0.594 nan 8.150 nan 0.000 0.443 218 Y N 0.029 120.320 120.300 -0.016 0.000 2.224 218 Y HA -0.172 4.371 4.550 -0.010 0.000 0.289 218 Y C 2.627 178.525 175.900 -0.003 0.000 1.146 218 Y CA 1.675 59.769 58.100 -0.011 0.000 1.182 218 Y CB -0.383 38.068 38.460 -0.014 0.000 0.983 218 Y HN 0.228 nan 8.280 nan 0.000 0.524 219 R N -0.116 120.468 120.500 0.140 0.000 2.066 219 R HA -0.079 4.254 4.340 -0.011 0.000 0.232 219 R C 2.200 178.530 176.300 0.049 0.000 1.131 219 R CA 1.668 57.819 56.100 0.085 0.000 0.955 219 R CB -0.512 29.829 30.300 0.067 0.000 0.851 219 R HN 0.328 nan 8.270 nan 0.000 0.432 220 I N 0.748 121.332 120.570 0.024 0.000 2.179 220 I HA -0.277 3.887 4.170 -0.011 0.000 0.242 220 I C 2.240 178.358 176.117 0.002 0.000 1.088 220 I CA 1.395 62.694 61.300 -0.002 0.000 1.357 220 I CB -0.256 37.723 38.000 -0.035 0.000 1.051 220 I HN 0.118 nan 8.210 nan 0.000 0.409 221 I N 0.361 120.935 120.570 0.007 0.000 2.286 221 I HA -0.255 3.909 4.170 -0.011 0.000 0.248 221 I C 2.539 178.681 176.117 0.042 0.000 1.115 221 I CA 1.207 62.521 61.300 0.023 0.000 1.392 221 I CB -0.426 37.585 38.000 0.019 0.000 1.065 221 I HN 0.241 nan 8.210 nan 0.000 0.418 222 E N 0.792 121.025 120.200 0.054 0.000 2.110 222 E HA -0.156 4.188 4.350 -0.011 0.000 0.193 222 E C 2.266 178.890 176.600 0.039 0.000 0.988 222 E CA 1.501 57.931 56.400 0.050 0.000 0.804 222 E CB -0.325 29.408 29.700 0.055 0.000 0.745 222 E HN 0.582 nan 8.360 nan 0.000 0.458 223 G N 1.398 110.219 108.800 0.036 0.000 2.453 223 G HA2 -0.190 3.763 3.960 -0.011 0.000 0.215 223 G HA3 -0.190 3.763 3.960 -0.011 0.000 0.215 223 G C 1.416 176.336 174.900 0.034 0.000 1.147 223 G CA 0.916 46.035 45.100 0.032 0.000 0.802 223 G HN 0.311 nan 8.290 nan 0.000 0.535 224 K N -2.194 118.227 120.400 0.034 0.000 2.585 224 K HA 0.447 4.760 4.320 -0.011 0.000 0.210 224 K C 1.247 177.887 176.600 0.067 0.000 1.294 224 K CA 0.666 56.983 56.287 0.049 0.000 1.025 224 K CB 0.644 33.172 32.500 0.047 0.000 1.076 224 K HN 0.408 nan 8.250 nan 0.000 0.613 225 G N 0.560 109.392 108.800 0.054 0.000 2.279 225 G HA2 -0.110 3.843 3.960 -0.011 0.000 0.223 225 G HA3 -0.110 3.843 3.960 -0.011 0.000 0.223 225 G C 0.151 175.091 174.900 0.066 0.000 1.015 225 G CA -0.149 44.986 45.100 0.058 0.000 0.621 225 G HN 0.897 nan 8.290 nan 0.000 0.506 226 A N -0.969 121.905 122.820 0.090 0.000 2.608 226 A HA 0.896 5.210 4.320 -0.011 0.000 0.292 226 A C -0.172 177.443 177.584 0.052 0.000 1.066 226 A CA 0.830 52.931 52.037 0.107 0.000 0.676 226 A CB 0.766 19.873 19.000 0.179 0.000 1.277 226 A HN 1.901 nan 8.150 nan 0.000 0.413 227 T N -1.051 113.511 114.554 0.013 0.000 2.875 227 T HA 0.668 5.012 4.350 -0.011 0.000 0.284 227 T C 0.077 174.769 174.700 -0.014 0.000 0.995 227 T CA 0.524 62.557 62.100 -0.112 0.000 1.060 227 T CB 0.739 69.567 68.868 -0.067 0.000 0.967 227 T HN 1.698 nan 8.240 nan 0.000 0.476 228 Y N -0.459 119.768 120.300 -0.121 0.000 2.473 228 Y HA 0.270 4.814 4.550 -0.011 0.000 0.291 228 Y C 1.341 177.200 175.900 -0.070 0.000 1.042 228 Y CA -0.748 57.267 58.100 -0.142 0.000 0.996 228 Y CB -0.375 37.944 38.460 -0.235 0.000 1.385 228 Y HN 0.496 nan 8.280 nan 0.000 0.578 229 Y N 2.352 122.577 120.300 -0.124 0.000 2.163 229 Y HA 0.087 4.630 4.550 -0.011 0.000 0.288 229 Y C 2.678 178.581 175.900 0.005 0.000 1.136 229 Y CA 1.563 59.664 58.100 0.001 0.000 1.147 229 Y CB -1.002 37.415 38.460 -0.072 0.000 0.987 229 Y HN 0.334 nan 8.280 nan 0.000 0.509 230 G N -0.002 108.872 108.800 0.124 0.000 2.480 230 G HA2 -0.295 3.658 3.960 -0.011 0.000 0.216 230 G HA3 -0.295 3.658 3.960 -0.011 0.000 0.216 230 G C 1.732 176.667 174.900 0.059 0.000 1.200 230 G CA 1.242 46.386 45.100 0.074 0.000 0.782 230 G HN 0.364 nan 8.290 nan 0.000 0.554 231 I N 1.898 122.495 120.570 0.045 0.000 2.394 231 I HA 0.050 4.214 4.170 -0.011 0.000 0.251 231 I C 2.719 178.855 176.117 0.033 0.000 1.136 231 I CA 1.342 62.654 61.300 0.020 0.000 1.425 231 I CB -0.665 37.339 38.000 0.007 0.000 1.079 231 I HN 0.113 nan 8.210 nan 0.000 0.425 232 G N 0.030 108.877 108.800 0.079 0.000 2.446 232 G HA2 -0.281 3.673 3.960 -0.011 0.000 0.217 232 G HA3 -0.281 3.673 3.960 -0.011 0.000 0.217 232 G C 1.729 176.668 174.900 0.065 0.000 1.168 232 G CA 0.815 45.969 45.100 0.090 0.000 0.771 232 G HN 0.574 nan 8.290 nan 0.000 0.551 233 A N 0.683 123.547 122.820 0.072 0.000 1.897 233 A HA 0.247 4.561 4.320 -0.011 0.000 0.215 233 A C 2.705 180.296 177.584 0.011 0.000 1.181 233 A CA 1.903 53.965 52.037 0.042 0.000 0.620 233 A CB -0.963 18.065 19.000 0.046 0.000 0.821 233 A HN 0.520 nan 8.150 nan 0.000 0.443 234 G N -0.069 108.734 108.800 0.005 0.000 2.422 234 G HA2 -0.155 3.799 3.960 -0.011 0.000 0.218 234 G HA3 -0.155 3.799 3.960 -0.011 0.000 0.218 234 G C 1.541 176.399 174.900 -0.070 0.000 1.146 234 G CA 1.053 46.137 45.100 -0.027 0.000 0.769 234 G HN 0.424 nan 8.290 nan 0.000 0.547 235 L N 0.596 121.787 121.223 -0.053 0.000 2.093 235 L HA 0.004 4.337 4.340 -0.011 0.000 0.208 235 L C 3.388 180.216 176.870 -0.069 0.000 1.085 235 L CA 0.885 55.684 54.840 -0.069 0.000 0.755 235 L CB -0.354 41.678 42.059 -0.046 0.000 0.904 235 L HN 0.292 nan 8.230 nan 0.000 0.435 236 A N 0.076 122.872 122.820 -0.040 0.000 1.933 236 A HA -0.255 4.059 4.320 -0.011 0.000 0.218 236 A C 2.347 179.898 177.584 -0.055 0.000 1.175 236 A CA 1.818 53.834 52.037 -0.035 0.000 0.628 236 A CB -0.454 18.540 19.000 -0.010 0.000 0.814 236 A HN 0.262 nan 8.150 nan 0.000 0.444 237 R N -0.022 120.439 120.500 -0.066 0.000 2.073 237 R HA 0.013 4.347 4.340 -0.011 0.000 0.234 237 R C 1.927 178.113 176.300 -0.190 0.000 1.134 237 R CA 1.549 57.599 56.100 -0.083 0.000 0.952 237 R CB -0.723 29.546 30.300 -0.052 0.000 0.850 237 R HN 0.531 nan 8.270 nan 0.000 0.433 238 L N -0.547 120.514 121.223 -0.270 0.000 2.083 238 L HA -0.140 4.194 4.340 -0.011 0.000 0.209 238 L C 2.239 178.997 176.870 -0.186 0.000 1.083 238 L CA 0.949 55.584 54.840 -0.342 0.000 0.752 238 L CB -0.451 41.428 42.059 -0.300 0.000 0.899 238 L HN 0.054 nan 8.230 nan 0.000 0.433 239 V N -0.047 119.793 119.914 -0.123 0.000 2.343 239 V HA -0.294 3.819 4.120 -0.011 0.000 0.247 239 V C 2.694 178.752 176.094 -0.060 0.000 1.051 239 V CA 1.877 64.130 62.300 -0.079 0.000 1.036 239 V CB -0.669 31.117 31.823 -0.061 0.000 0.654 239 V HN 0.469 nan 8.190 nan 0.000 0.451 240 R N 0.388 120.854 120.500 -0.056 0.000 2.083 240 R HA -0.212 4.122 4.340 -0.011 0.000 0.237 240 R C 2.305 178.595 176.300 -0.018 0.000 1.137 240 R CA 1.899 57.980 56.100 -0.031 0.000 0.951 240 R CB -0.513 29.775 30.300 -0.021 0.000 0.851 240 R HN 0.473 nan 8.270 nan 0.000 0.434 241 A N 1.038 123.840 122.820 -0.029 0.000 1.908 241 A HA -0.168 4.146 4.320 -0.011 0.000 0.218 241 A C 2.182 179.769 177.584 0.004 0.000 1.181 241 A CA 1.668 53.714 52.037 0.015 0.000 0.627 241 A CB -0.531 18.485 19.000 0.027 0.000 0.818 241 A HN 0.398 nan 8.150 nan 0.000 0.445 242 I N -0.276 120.278 120.570 -0.026 0.000 2.142 242 I HA -0.254 3.910 4.170 -0.011 0.000 0.240 242 I C 2.342 178.454 176.117 -0.008 0.000 1.078 242 I CA 1.181 62.471 61.300 -0.017 0.000 1.343 242 I CB -0.346 37.635 38.000 -0.031 0.000 1.046 242 I HN 0.279 nan 8.210 nan 0.000 0.405 243 L N -0.418 120.798 121.223 -0.012 0.000 2.131 243 L HA -0.197 4.137 4.340 -0.011 0.000 0.210 243 L C 2.295 179.165 176.870 0.001 0.000 1.092 243 L CA 1.485 56.322 54.840 -0.006 0.000 0.759 243 L CB -0.714 41.340 42.059 -0.009 0.000 0.903 243 L HN 0.291 nan 8.230 nan 0.000 0.435 244 T N -1.986 112.570 114.554 0.003 0.000 3.105 244 T HA -0.012 4.332 4.350 -0.011 0.000 0.253 244 T C 0.337 175.045 174.700 0.013 0.000 1.047 244 T CA -0.184 61.920 62.100 0.008 0.000 0.944 244 T CB -0.278 68.595 68.868 0.009 0.000 1.016 244 T HN 0.312 nan 8.240 nan 0.000 0.544 245 D N 1.880 122.288 120.400 0.014 0.000 2.704 245 D HA -0.174 4.460 4.640 -0.011 0.000 0.232 245 D C 0.839 177.155 176.300 0.026 0.000 1.183 245 D CA 0.859 54.870 54.000 0.018 0.000 0.647 245 D CB -0.991 39.817 40.800 0.014 0.000 1.013 245 D HN 0.657 nan 8.370 nan 0.000 0.415 246 E N 0.818 121.042 120.200 0.039 0.000 2.150 246 E HA -0.188 4.156 4.350 -0.011 0.000 0.193 246 E C 0.670 177.300 176.600 0.049 0.000 0.985 246 E CA 1.206 57.636 56.400 0.051 0.000 0.814 246 E CB 0.050 29.801 29.700 0.086 0.000 0.752 246 E HN 0.466 nan 8.360 nan 0.000 0.466 247 K N -0.382 120.053 120.400 0.058 0.000 3.071 247 K HA -0.163 4.150 4.320 -0.011 0.000 0.265 247 K C -0.032 176.589 176.600 0.034 0.000 1.060 247 K CA 0.175 56.488 56.287 0.044 0.000 0.767 247 K CB -1.932 30.580 32.500 0.019 0.000 1.241 247 K HN 0.313 nan 8.250 nan 0.000 0.486 248 G N 0.085 108.935 108.800 0.085 0.000 2.503 248 G HA2 0.452 4.406 3.960 -0.011 0.000 0.257 248 G HA3 0.452 4.406 3.960 -0.011 0.000 0.257 248 G C -0.132 174.696 174.900 -0.120 0.000 1.214 248 G CA -0.639 44.441 45.100 -0.032 0.000 0.839 248 G HN 0.066 nan 8.290 nan 0.000 0.559 249 V N 1.868 121.571 119.914 -0.351 0.000 2.350 249 V HA 0.420 4.534 4.120 -0.011 0.000 0.276 249 V C -0.893 174.946 176.094 -0.425 0.000 1.028 249 V CA -0.389 61.769 62.300 -0.237 0.000 0.860 249 V CB -0.073 31.663 31.823 -0.145 0.000 0.990 249 V HN 0.604 nan 8.190 nan 0.000 0.453 250 Y N 1.246 121.546 120.300 -0.001 0.000 2.545 250 Y HA 0.481 5.024 4.550 -0.011 0.000 0.348 250 Y C 0.728 176.612 175.900 -0.026 0.000 1.002 250 Y CA -1.145 56.956 58.100 0.002 0.000 1.039 250 Y CB 2.091 40.544 38.460 -0.011 0.000 1.271 250 Y HN 0.596 nan 8.280 nan 0.000 0.467 251 T N 0.563 115.196 114.554 0.132 0.000 2.987 251 T HA 0.525 4.869 4.350 -0.011 0.000 0.288 251 T C -0.324 174.380 174.700 0.007 0.000 0.981 251 T CA -0.479 61.621 62.100 -0.001 0.000 1.031 251 T CB -1.341 67.484 68.868 -0.073 0.000 0.976 251 T HN 0.556 nan 8.240 nan 0.000 0.612 252 V N 0.056 119.967 119.914 -0.006 0.000 3.046 252 V HA 0.849 4.962 4.120 -0.011 0.000 0.316 252 V C 0.099 176.168 176.094 -0.042 0.000 1.104 252 V CA -1.192 61.093 62.300 -0.025 0.000 1.006 252 V CB 1.704 33.516 31.823 -0.019 0.000 1.058 252 V HN 0.638 nan 8.190 nan 0.000 0.440 253 S N 0.799 116.478 115.700 -0.036 0.000 2.508 253 S HA 0.884 5.348 4.470 -0.011 0.000 0.284 253 S C -0.209 174.381 174.600 -0.016 0.000 1.192 253 S CA 0.366 58.550 58.200 -0.025 0.000 1.070 253 S CB 0.701 63.897 63.200 -0.007 0.000 1.004 253 S HN 1.999 nan 8.310 nan 0.000 0.493 254 A N 3.186 125.994 122.820 -0.021 0.000 2.601 254 A HA 0.602 4.915 4.320 -0.011 0.000 0.291 254 A C -1.096 176.481 177.584 -0.011 0.000 1.075 254 A CA -0.834 51.194 52.037 -0.015 0.000 0.671 254 A CB 0.355 19.334 19.000 -0.034 0.000 1.277 254 A HN 0.880 nan 8.150 nan 0.000 0.417 255 F N 1.759 121.591 119.950 -0.197 0.000 2.608 255 F HA 0.422 4.942 4.527 -0.011 0.000 0.380 255 F C 0.326 176.059 175.800 -0.111 0.000 1.083 255 F CA 1.342 59.220 58.000 -0.203 0.000 1.266 255 F CB 0.583 39.269 39.000 -0.524 0.000 1.076 255 F HN 0.417 nan 8.300 nan 0.000 0.574 256 T N 8.671 122.779 114.554 -0.742 0.000 2.847 256 T HA 0.248 4.592 4.350 -0.011 0.000 0.291 256 T C -1.974 172.341 174.700 -0.641 0.000 0.998 256 T CA -1.013 60.818 62.100 -0.449 0.000 0.967 256 T CB 1.738 70.494 68.868 -0.188 0.000 0.954 256 T HN 0.325 nan 8.240 nan 0.000 0.441 257 P HA -0.049 nan 4.420 nan 0.000 0.215 257 P C 0.353 177.551 177.300 -0.169 0.000 1.153 257 P CA 1.114 64.080 63.100 -0.223 0.000 0.853 257 P CB 0.419 32.106 31.700 -0.021 0.000 0.788 258 E N -0.754 119.363 120.200 -0.139 0.000 2.321 258 E HA 0.435 4.778 4.350 -0.011 0.000 0.278 258 E C -2.042 174.491 176.600 -0.111 0.000 0.902 258 E CA -0.830 55.493 56.400 -0.129 0.000 0.758 258 E CB 2.416 32.034 29.700 -0.137 0.000 1.213 258 E HN -0.201 nan 8.360 nan 0.000 0.426 259 V N 2.849 122.722 119.914 -0.068 0.000 2.752 259 V HA 0.584 4.698 4.120 -0.011 0.000 0.302 259 V C 0.022 176.103 176.094 -0.021 0.000 1.133 259 V CA 0.581 62.875 62.300 -0.009 0.000 0.919 259 V CB 1.277 33.139 31.823 0.065 0.000 1.026 259 V HN 1.110 nan 8.190 nan 0.000 0.429 260 A N 4.469 127.280 122.820 -0.015 0.000 2.790 260 A HA 0.038 4.351 4.320 -0.011 0.000 0.277 260 A C 2.125 179.692 177.584 -0.027 0.000 1.435 260 A CA 2.239 54.268 52.037 -0.013 0.000 0.877 260 A CB -1.807 17.193 19.000 0.001 0.000 1.007 260 A HN 3.022 nan 8.150 nan 0.000 0.613 261 G N -4.219 104.555 108.800 -0.044 0.000 2.194 261 G HA2 0.028 3.982 3.960 -0.011 0.000 0.236 261 G HA3 0.028 3.982 3.960 -0.011 0.000 0.236 261 G C 0.303 175.175 174.900 -0.045 0.000 0.987 261 G CA 0.371 45.445 45.100 -0.044 0.000 0.635 261 G HN 1.760 nan 8.290 nan 0.000 0.520 262 V N 2.067 121.953 119.914 -0.046 0.000 2.481 262 V HA 0.701 4.815 4.120 -0.011 0.000 0.286 262 V C 0.689 176.744 176.094 -0.064 0.000 1.042 262 V CA -0.633 61.638 62.300 -0.049 0.000 0.928 262 V CB 1.649 33.447 31.823 -0.042 0.000 0.986 262 V HN 0.335 nan 8.190 nan 0.000 0.462 263 L N 3.247 124.434 121.223 -0.059 0.000 2.325 263 L HA 0.563 4.897 4.340 -0.011 0.000 0.278 263 L C 0.377 177.202 176.870 -0.075 0.000 1.023 263 L CA -0.667 54.133 54.840 -0.066 0.000 0.811 263 L CB 1.104 43.145 42.059 -0.029 0.000 1.249 263 L HN 0.715 nan 8.230 nan 0.000 0.431 264 E N 0.292 120.391 120.200 -0.167 0.000 2.252 264 E HA -0.183 4.161 4.350 -0.011 0.000 0.199 264 E C -0.864 175.649 176.600 -0.145 0.000 1.352 264 E CA 0.153 56.427 56.400 -0.210 0.000 0.682 264 E CB -0.702 29.120 29.700 0.204 0.000 1.142 264 E HN 0.325 nan 8.360 nan 0.000 0.367 265 V N 0.188 119.928 119.914 -0.291 0.000 2.789 265 V HA 0.486 4.600 4.120 -0.011 0.000 0.311 265 V C -0.452 175.553 176.094 -0.149 0.000 1.073 265 V CA -0.448 61.785 62.300 -0.112 0.000 0.921 265 V CB 2.510 34.295 31.823 -0.063 0.000 1.009 265 V HN 0.216 nan 8.190 nan 0.000 0.426 266 S N 6.563 122.260 115.700 -0.004 0.000 2.457 266 S HA 0.848 5.312 4.470 -0.011 0.000 0.289 266 S C -0.668 173.931 174.600 -0.001 0.000 1.163 266 S CA -0.413 57.792 58.200 0.010 0.000 1.078 266 S CB 0.882 64.144 63.200 0.104 0.000 0.987 266 S HN 0.992 nan 8.310 nan 0.000 0.482 267 L N 0.319 121.526 121.223 -0.025 0.000 3.041 267 L HA 0.694 5.027 4.340 -0.011 0.000 0.278 267 L C -0.613 176.232 176.870 -0.042 0.000 1.051 267 L CA -0.819 54.008 54.840 -0.021 0.000 0.957 267 L CB 0.791 42.837 42.059 -0.022 0.000 1.538 267 L HN 0.304 nan 8.230 nan 0.000 0.393 268 S N 0.676 116.348 115.700 -0.046 0.000 2.499 268 S HA 0.900 5.364 4.470 -0.011 0.000 0.279 268 S C -0.414 174.111 174.600 -0.125 0.000 1.219 268 S CA -0.350 57.805 58.200 -0.075 0.000 1.062 268 S CB 0.168 63.331 63.200 -0.062 0.000 0.978 268 S HN 0.505 nan 8.310 nan 0.000 0.489 269 L N 3.275 124.403 121.223 -0.158 0.000 2.341 269 L HA 0.529 4.863 4.340 -0.011 0.000 0.254 269 L C -2.659 174.083 176.870 -0.212 0.000 1.040 269 L CA -2.903 51.801 54.840 -0.227 0.000 0.837 269 L CB 2.107 43.998 42.059 -0.281 0.000 1.425 269 L HN 0.328 nan 8.230 nan 0.000 0.414 270 P HA 0.227 nan 4.420 nan 0.000 0.266 270 P C -1.319 175.915 177.300 -0.110 0.000 1.215 270 P CA 0.041 63.069 63.100 -0.120 0.000 0.763 270 P CB 0.412 32.090 31.700 -0.037 0.000 0.806 271 R N 2.768 123.239 120.500 -0.049 0.000 2.771 271 R HA 0.555 4.889 4.340 -0.011 0.000 0.274 271 R C -0.396 175.913 176.300 0.016 0.000 0.987 271 R CA -1.083 54.993 56.100 -0.039 0.000 0.908 271 R CB 1.950 32.225 30.300 -0.041 0.000 1.213 271 R HN 0.373 nan 8.270 nan 0.000 0.468 272 I N 3.202 123.776 120.570 0.007 0.000 2.352 272 I HA 0.179 4.343 4.170 -0.011 0.000 0.290 272 I C -0.419 175.733 176.117 0.058 0.000 1.036 272 I CA -0.521 60.797 61.300 0.030 0.000 1.336 272 I CB 0.846 38.852 38.000 0.009 0.000 1.407 272 I HN 0.334 nan 8.210 nan 0.000 0.497 273 L N 6.806 128.097 121.223 0.113 0.000 2.325 273 L HA 0.840 5.173 4.340 -0.011 0.000 0.281 273 L C -0.008 176.908 176.870 0.077 0.000 1.004 273 L CA 0.323 55.222 54.840 0.099 0.000 0.823 273 L CB 1.463 43.600 42.059 0.131 0.000 1.236 273 L HN 0.728 nan 8.230 nan 0.000 0.415 274 G N 2.671 111.494 108.800 0.040 0.000 2.947 274 G HA2 0.680 4.633 3.960 -0.011 0.000 0.293 274 G HA3 0.680 4.633 3.960 -0.011 0.000 0.293 274 G C -1.295 173.614 174.900 0.015 0.000 1.243 274 G CA -0.313 44.804 45.100 0.030 0.000 0.802 274 G HN 0.844 nan 8.290 nan 0.000 0.560 275 A N -1.180 121.647 122.820 0.013 0.000 2.498 275 A HA 0.520 4.834 4.320 -0.011 0.000 0.239 275 A C 1.596 179.186 177.584 0.009 0.000 1.068 275 A CA 1.505 53.547 52.037 0.008 0.000 0.766 275 A CB -0.411 18.595 19.000 0.009 0.000 1.003 275 A HN 2.700 nan 8.150 nan 0.000 0.497 276 G N 0.678 109.482 108.800 0.006 0.000 2.168 276 G HA2 0.156 4.110 3.960 -0.011 0.000 0.263 276 G HA3 0.156 4.110 3.960 -0.011 0.000 0.263 276 G C 1.686 176.591 174.900 0.009 0.000 0.977 276 G CA 0.975 46.080 45.100 0.009 0.000 0.659 276 G HN 3.102 nan 8.290 nan 0.000 0.533 277 G N -1.939 106.864 108.800 0.005 0.000 2.503 277 G HA2 0.060 4.014 3.960 -0.011 0.000 0.235 277 G HA3 0.060 4.014 3.960 -0.011 0.000 0.235 277 G C 0.220 175.125 174.900 0.008 0.000 1.179 277 G CA 0.276 45.378 45.100 0.003 0.000 0.944 277 G HN 1.511 nan 8.290 nan 0.000 0.580 278 V N 2.119 122.036 119.914 0.004 0.000 2.450 278 V HA 0.410 4.524 4.120 -0.011 0.000 0.281 278 V C 1.664 177.763 176.094 0.009 0.000 1.019 278 V CA 1.397 63.700 62.300 0.005 0.000 1.062 278 V CB 0.613 32.431 31.823 -0.007 0.000 0.979 278 V HN 1.764 nan 8.190 nan 0.000 0.477 279 A N 4.149 126.977 122.820 0.012 0.000 2.195 279 A HA 0.628 4.941 4.320 -0.011 0.000 0.210 279 A C 1.038 178.628 177.584 0.010 0.000 1.165 279 A CA 0.747 52.792 52.037 0.013 0.000 0.806 279 A CB 0.080 19.090 19.000 0.015 0.000 0.847 279 A HN 1.230 nan 8.150 nan 0.000 0.482 280 G N -2.403 106.397 108.800 -0.000 0.000 2.377 280 G HA2 0.457 4.410 3.960 -0.011 0.000 0.297 280 G HA3 0.457 4.410 3.960 -0.011 0.000 0.297 280 G C -1.183 173.690 174.900 -0.045 0.000 1.547 280 G CA -0.189 44.907 45.100 -0.007 0.000 0.833 280 G HN 0.109 nan 8.290 nan 0.000 0.583 281 T N 0.249 114.757 114.554 -0.077 0.000 2.861 281 T HA 0.639 4.982 4.350 -0.011 0.000 0.287 281 T C -0.346 174.167 174.700 -0.313 0.000 1.003 281 T CA -0.459 61.505 62.100 -0.227 0.000 0.977 281 T CB 1.888 70.564 68.868 -0.319 0.000 0.996 281 T HN 0.606 nan 8.240 nan 0.000 0.448 282 V N 3.425 123.127 119.914 -0.354 0.000 2.483 282 V HA 0.421 4.534 4.120 -0.011 0.000 0.295 282 V C -1.201 174.638 176.094 -0.425 0.000 1.035 282 V CA -0.834 61.315 62.300 -0.253 0.000 0.896 282 V CB 1.143 32.913 31.823 -0.088 0.000 0.986 282 V HN 0.865 nan 8.190 nan 0.000 0.447 283 Y N 5.135 125.433 120.300 -0.004 0.000 2.854 283 Y HA 0.427 4.971 4.550 -0.010 0.000 0.330 283 Y C -1.638 174.269 175.900 0.011 0.000 1.037 283 Y CA -2.393 55.702 58.100 -0.008 0.000 1.263 283 Y CB 0.290 38.741 38.460 -0.015 0.000 1.120 283 Y HN 0.518 nan 8.280 nan 0.000 0.532 284 P HA 0.087 nan 4.420 nan 0.000 0.271 284 P C -0.149 177.217 177.300 0.109 0.000 1.218 284 P CA -0.296 62.871 63.100 0.112 0.000 0.780 284 P CB 1.216 33.006 31.700 0.150 0.000 0.901 285 S N 2.107 117.861 115.700 0.091 0.000 2.549 285 S HA 0.389 4.853 4.470 -0.011 0.000 0.279 285 S C 0.004 174.655 174.600 0.086 0.000 1.321 285 S CA -0.560 57.685 58.200 0.076 0.000 1.054 285 S CB -0.081 63.154 63.200 0.058 0.000 0.899 285 S HN 0.364 nan 8.310 nan 0.000 0.497 286 L N 2.473 123.744 121.223 0.079 0.000 2.323 286 L HA 0.535 4.869 4.340 -0.011 0.000 0.265 286 L C 0.706 177.620 176.870 0.075 0.000 1.012 286 L CA -1.043 53.850 54.840 0.089 0.000 0.820 286 L CB 2.207 44.317 42.059 0.086 0.000 1.334 286 L HN 0.971 nan 8.230 nan 0.000 0.427 287 S N 0.441 116.191 115.700 0.084 0.000 2.569 287 S HA 0.096 4.559 4.470 -0.011 0.000 0.274 287 S C -1.971 172.662 174.600 0.055 0.000 1.353 287 S CA -0.683 57.559 58.200 0.069 0.000 1.023 287 S CB 0.472 63.720 63.200 0.080 0.000 0.876 287 S HN 0.437 nan 8.310 nan 0.000 0.540 288 P HA -0.076 nan 4.420 nan 0.000 0.216 288 P C 1.076 178.396 177.300 0.033 0.000 1.150 288 P CA 1.376 64.495 63.100 0.032 0.000 0.837 288 P CB -0.033 31.681 31.700 0.024 0.000 0.786 289 E N -0.318 119.905 120.200 0.038 0.000 2.106 289 E HA -0.164 4.179 4.350 -0.011 0.000 0.192 289 E C 1.941 178.571 176.600 0.050 0.000 0.984 289 E CA 1.073 57.496 56.400 0.038 0.000 0.806 289 E CB -0.617 29.105 29.700 0.037 0.000 0.750 289 E HN 0.402 nan 8.360 nan 0.000 0.458 290 E N 0.358 120.599 120.200 0.068 0.000 2.106 290 E HA -0.118 4.226 4.350 -0.011 0.000 0.192 290 E C 2.100 178.733 176.600 0.054 0.000 0.984 290 E CA 0.759 57.204 56.400 0.076 0.000 0.806 290 E CB -0.006 29.757 29.700 0.106 0.000 0.750 290 E HN 0.135 nan 8.360 nan 0.000 0.458 291 R N 0.365 120.893 120.500 0.048 0.000 2.075 291 R HA -0.034 4.299 4.340 -0.011 0.000 0.232 291 R C 2.404 178.718 176.300 0.024 0.000 1.126 291 R CA 1.001 57.122 56.100 0.036 0.000 0.963 291 R CB -0.283 30.037 30.300 0.033 0.000 0.858 291 R HN 0.102 nan 8.270 nan 0.000 0.435 292 A N 1.380 124.213 122.820 0.022 0.000 1.908 292 A HA -0.145 4.169 4.320 -0.011 0.000 0.218 292 A C 2.357 179.950 177.584 0.014 0.000 1.181 292 A CA 1.818 53.864 52.037 0.014 0.000 0.627 292 A CB -0.568 18.440 19.000 0.013 0.000 0.818 292 A HN 0.403 nan 8.150 nan 0.000 0.445 293 A N -0.767 122.065 122.820 0.021 0.000 1.930 293 A HA 0.051 4.365 4.320 -0.011 0.000 0.217 293 A C 2.099 179.691 177.584 0.013 0.000 1.175 293 A CA 1.596 53.644 52.037 0.019 0.000 0.627 293 A CB -0.544 18.473 19.000 0.029 0.000 0.815 293 A HN 0.636 nan 8.150 nan 0.000 0.443 294 L N 0.106 121.339 121.223 0.016 0.000 2.046 294 L HA -0.110 4.223 4.340 -0.011 0.000 0.208 294 L C 2.411 179.283 176.870 0.003 0.000 1.077 294 L CA 2.396 57.241 54.840 0.008 0.000 0.747 294 L CB -0.727 41.340 42.059 0.012 0.000 0.896 294 L HN 0.491 nan 8.230 nan 0.000 0.432 295 R N -0.794 119.708 120.500 0.004 0.000 2.096 295 R HA -0.180 4.154 4.340 -0.011 0.000 0.240 295 R C 2.440 178.737 176.300 -0.005 0.000 1.139 295 R CA 1.624 57.723 56.100 -0.003 0.000 0.952 295 R CB -0.214 30.084 30.300 -0.004 0.000 0.854 295 R HN 0.318 nan 8.270 nan 0.000 0.436 296 R N -0.148 120.351 120.500 -0.001 0.000 2.083 296 R HA -0.129 4.205 4.340 -0.011 0.000 0.237 296 R C 2.514 178.813 176.300 -0.002 0.000 1.137 296 R CA 1.678 57.777 56.100 -0.002 0.000 0.951 296 R CB -0.741 29.560 30.300 0.001 0.000 0.851 296 R HN 0.257 nan 8.270 nan 0.000 0.434 297 S N 0.336 116.036 115.700 -0.001 0.000 2.365 297 S HA -0.180 4.284 4.470 -0.011 0.000 0.225 297 S C 2.030 176.629 174.600 -0.002 0.000 1.039 297 S CA 1.472 59.671 58.200 -0.001 0.000 1.033 297 S CB -0.137 63.061 63.200 -0.002 0.000 0.887 297 S HN 0.482 nan 8.310 nan 0.000 0.447 298 A N 0.937 123.753 122.820 -0.006 0.000 1.902 298 A HA -0.109 4.205 4.320 -0.011 0.000 0.217 298 A C 1.950 179.528 177.584 -0.010 0.000 1.181 298 A CA 1.703 53.733 52.037 -0.011 0.000 0.623 298 A CB -0.733 18.256 19.000 -0.019 0.000 0.818 298 A HN 0.698 nan 8.150 nan 0.000 0.443 299 E N -0.345 119.847 120.200 -0.012 0.000 2.077 299 E HA -0.170 4.174 4.350 -0.011 0.000 0.193 299 E C 1.863 178.460 176.600 -0.004 0.000 0.989 299 E CA 1.281 57.672 56.400 -0.015 0.000 0.800 299 E CB -0.317 29.372 29.700 -0.017 0.000 0.746 299 E HN 0.714 nan 8.360 nan 0.000 0.452 300 I N 0.848 121.419 120.570 0.002 0.000 2.179 300 I HA -0.283 3.880 4.170 -0.011 0.000 0.242 300 I C 2.332 178.461 176.117 0.020 0.000 1.088 300 I CA 1.010 62.316 61.300 0.010 0.000 1.357 300 I CB -0.163 37.842 38.000 0.009 0.000 1.051 300 I HN 0.094 nan 8.210 nan 0.000 0.409 301 L N 0.506 121.740 121.223 0.019 0.000 2.046 301 L HA -0.230 4.104 4.340 -0.011 0.000 0.208 301 L C 2.596 179.493 176.870 0.045 0.000 1.077 301 L CA 1.412 56.270 54.840 0.030 0.000 0.747 301 L CB -0.485 41.589 42.059 0.025 0.000 0.896 301 L HN 0.185 nan 8.230 nan 0.000 0.432 302 K N 0.457 120.877 120.400 0.034 0.000 2.057 302 K HA -0.252 4.062 4.320 -0.011 0.000 0.207 302 K C 2.052 178.695 176.600 0.071 0.000 1.049 302 K CA 1.682 57.996 56.287 0.045 0.000 0.931 302 K CB -0.050 32.453 32.500 0.005 0.000 0.714 302 K HN 0.281 nan 8.250 nan 0.000 0.440 303 E N -0.482 119.747 120.200 0.049 0.000 2.107 303 E HA -0.140 4.204 4.350 -0.011 0.000 0.191 303 E C 1.768 178.446 176.600 0.130 0.000 0.982 303 E CA 0.902 57.348 56.400 0.077 0.000 0.809 303 E CB -0.158 29.563 29.700 0.035 0.000 0.756 303 E HN 0.423 nan 8.360 nan 0.000 0.459 304 A N 1.161 124.033 122.820 0.087 0.000 1.933 304 A HA -0.061 4.253 4.320 -0.011 0.000 0.218 304 A C 2.349 179.985 177.584 0.088 0.000 1.175 304 A CA 1.662 53.743 52.037 0.074 0.000 0.628 304 A CB -0.622 18.406 19.000 0.047 0.000 0.814 304 A HN 0.405 nan 8.150 nan 0.000 0.444 305 A N -1.556 121.328 122.820 0.107 0.000 2.014 305 A HA 0.061 4.375 4.320 -0.011 0.000 0.218 305 A C 1.861 179.540 177.584 0.159 0.000 1.163 305 A CA 1.198 53.303 52.037 0.113 0.000 0.652 305 A CB -0.661 18.412 19.000 0.122 0.000 0.808 305 A HN 0.569 nan 8.150 nan 0.000 0.449 306 F N 1.451 121.416 119.950 0.026 0.000 2.236 306 F HA -0.086 4.434 4.527 -0.011 0.000 0.302 306 F C 1.796 177.607 175.800 0.018 0.000 1.073 306 F CA 0.385 58.400 58.000 0.024 0.000 1.336 306 F CB -0.391 38.621 39.000 0.021 0.000 1.040 306 F HN 0.200 nan 8.300 nan 0.000 0.507 307 A N 1.014 123.814 122.820 -0.034 0.000 3.004 307 A HA 0.323 4.636 4.320 -0.011 0.000 0.252 307 A C 1.034 178.546 177.584 -0.119 0.000 1.802 307 A CA 0.422 52.381 52.037 -0.130 0.000 1.424 307 A CB -0.826 18.148 19.000 -0.043 0.000 1.005 307 A HN 0.620 nan 8.150 nan 0.000 0.631 308 L N -1.966 119.155 121.223 -0.169 0.000 1.268 308 L HA 0.341 4.675 4.340 -0.011 0.000 0.077 308 L C 0.627 177.425 176.870 -0.120 0.000 1.481 308 L CA 0.738 55.506 54.840 -0.120 0.000 1.138 308 L CB -0.120 41.905 42.059 -0.057 0.000 2.323 308 L HN 0.636 nan 8.230 nan 0.000 0.449 309 G N 0.000 108.758 108.800 -0.071 0.000 5.446 309 G HA2 0.000 3.954 3.960 -0.011 0.000 0.244 309 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 309 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 309 G HN 0.000 nan 8.290 nan 0.000 0.925