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 1r2r_1_B DATA FIRST_RESID 2 DATA SEQUENCE PSRKFFVGGN WKMNGRKKNL GELITTLNAA KVPADTEVVC APPTAYIDFA DATA SEQUENCE RQKLDPKIAV AAQNCYKVTN GAFTGEISPG MIKDCGATWV VLGHSERRHV DATA SEQUENCE FGESDELIGQ KVAHALSEGL GVIACIGEKL DEREAGITEK VVFEQTKVIA DATA SEQUENCE DNVKDWSKVV LAYEPVWAIG TGKTATPQQA QEVHEKLRGW LKSNVSDAVA DATA SEQUENCE QSTRIIYGGS VTGATCKELA SQPDVDGFLV GGASLKPEFV DIINAKQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.318 177.300 0.031 0.000 1.155 2 P CA 0.000 63.117 63.100 0.029 0.000 0.800 2 P CB 0.000 31.722 31.700 0.037 0.000 0.726 3 S N -0.480 115.244 115.700 0.040 0.000 2.658 3 S HA 0.379 4.850 4.470 0.002 0.000 0.312 3 S C -1.715 172.923 174.600 0.063 0.000 1.006 3 S CA -0.727 57.499 58.200 0.044 0.000 0.855 3 S CB 0.544 63.767 63.200 0.038 0.000 1.053 3 S HN 0.343 nan 8.310 nan 0.000 0.455 4 R N 2.607 123.150 120.500 0.071 0.000 2.370 4 R HA 0.199 4.541 4.340 0.002 0.000 0.309 4 R C 0.116 176.493 176.300 0.129 0.000 1.059 4 R CA -0.253 55.903 56.100 0.093 0.000 0.981 4 R CB 0.472 30.824 30.300 0.088 0.000 0.972 4 R HN 0.524 nan 8.270 nan 0.000 0.437 5 K N 3.735 124.221 120.400 0.144 0.000 2.379 5 K HA -0.005 4.316 4.320 0.002 0.000 0.284 5 K C -0.449 176.296 176.600 0.241 0.000 1.044 5 K CA -0.246 56.150 56.287 0.181 0.000 0.974 5 K CB 0.358 32.961 32.500 0.171 0.000 0.962 5 K HN 0.296 nan 8.250 nan 0.000 0.474 6 F N 5.231 125.227 119.950 0.077 0.000 2.608 6 F HA 0.096 4.624 4.527 0.002 0.000 0.380 6 F C -0.698 175.171 175.800 0.114 0.000 1.083 6 F CA 0.278 58.319 58.000 0.068 0.000 1.266 6 F CB 0.157 39.170 39.000 0.023 0.000 1.076 6 F HN 0.456 nan 8.300 nan 0.000 0.574 7 F N 6.563 126.164 119.950 -0.582 0.000 2.507 7 F HA 0.597 5.125 4.527 0.002 0.000 0.328 7 F C -1.629 173.847 175.800 -0.540 0.000 1.136 7 F CA -0.779 56.972 58.000 -0.415 0.000 0.930 7 F CB 1.162 39.995 39.000 -0.277 0.000 1.166 7 F HN 0.118 nan 8.300 nan 0.000 0.436 8 V N 5.654 125.174 119.914 -0.656 0.000 2.376 8 V HA 0.648 4.769 4.120 0.002 0.000 0.287 8 V C 0.167 176.066 176.094 -0.325 0.000 1.015 8 V CA -0.645 61.444 62.300 -0.351 0.000 0.834 8 V CB 1.291 32.954 31.823 -0.267 0.000 1.001 8 V HN 0.933 nan 8.190 nan 0.000 0.428 9 G N 2.584 111.344 108.800 -0.067 0.000 2.388 9 G HA2 0.629 4.590 3.960 0.002 0.000 0.330 9 G HA3 0.629 4.590 3.960 0.002 0.000 0.330 9 G C -0.105 174.927 174.900 0.220 0.000 1.142 9 G CA -0.548 44.553 45.100 0.001 0.000 0.908 9 G HN 0.977 nan 8.290 nan 0.000 0.473 10 G N 0.679 109.532 108.800 0.089 0.000 2.533 10 G HA2 0.377 4.338 3.960 0.002 0.000 0.310 10 G HA3 0.377 4.338 3.960 0.002 0.000 0.310 10 G C -0.631 174.182 174.900 -0.145 0.000 1.266 10 G CA -0.608 44.435 45.100 -0.094 0.000 0.967 10 G HN 0.530 nan 8.290 nan 0.000 0.493 11 N N 2.499 121.184 118.700 -0.025 0.000 2.500 11 N HA 0.131 4.872 4.740 0.002 0.000 0.236 11 N C 0.624 176.197 175.510 0.105 0.000 1.022 11 N CA -1.106 51.911 53.050 -0.055 0.000 0.935 11 N CB 0.497 38.960 38.487 -0.040 0.000 1.147 11 N HN 0.504 nan 8.380 nan 0.000 0.512 12 W N 3.740 124.971 121.300 -0.115 0.000 2.699 12 W HA 0.109 4.770 4.660 0.002 0.000 0.249 12 W C 1.079 177.560 176.519 -0.063 0.000 1.280 12 W CA -0.351 56.938 57.345 -0.095 0.000 1.345 12 W CB -0.799 28.617 29.460 -0.074 0.000 1.128 12 W HN 0.522 nan 8.180 nan 0.000 0.642 13 K N -1.154 119.312 120.400 0.110 0.000 1.987 13 K HA -0.334 3.987 4.320 0.002 0.000 0.206 13 K C 0.444 177.093 176.600 0.082 0.000 1.587 13 K CA 1.425 57.732 56.287 0.033 0.000 0.589 13 K CB -1.486 31.023 32.500 0.015 0.000 0.682 13 K HN 0.025 nan 8.250 nan 0.000 0.876 14 M N 2.538 122.179 119.600 0.068 0.000 3.512 14 M HA 0.121 4.602 4.480 0.002 0.000 0.231 14 M C -1.167 175.186 176.300 0.088 0.000 1.345 14 M CA 0.029 55.376 55.300 0.078 0.000 1.504 14 M CB -0.332 32.304 32.600 0.060 0.000 1.074 14 M HN 0.280 nan 8.290 nan 0.000 0.615 15 N N 1.333 120.104 118.700 0.118 0.000 2.235 15 N HA 0.743 5.484 4.740 0.002 0.000 0.293 15 N C -0.689 174.871 175.510 0.083 0.000 1.083 15 N CA -0.015 53.080 53.050 0.075 0.000 0.801 15 N CB 2.300 40.806 38.487 0.032 0.000 1.559 15 N HN 0.653 nan 8.380 nan 0.000 0.472 16 G N 1.106 109.920 108.800 0.025 0.000 2.619 16 G HA2 -0.089 3.872 3.960 0.002 0.000 0.686 16 G HA3 -0.089 3.872 3.960 0.002 0.000 0.686 16 G C -1.366 173.512 174.900 -0.036 0.000 1.256 16 G CA -0.869 44.198 45.100 -0.055 0.000 0.826 16 G HN 0.483 nan 8.290 nan 0.000 0.619 17 R N -0.176 120.206 120.500 -0.196 0.000 2.905 17 R HA 0.528 4.870 4.340 0.002 0.000 0.260 17 R C 1.361 177.331 176.300 -0.551 0.000 1.086 17 R CA -0.763 55.170 56.100 -0.277 0.000 0.978 17 R CB 0.804 31.042 30.300 -0.104 0.000 1.215 17 R HN 0.620 nan 8.270 nan 0.000 0.480 18 K N 1.084 121.103 120.400 -0.636 0.000 2.074 18 K HA -0.204 4.117 4.320 0.002 0.000 0.209 18 K C 1.797 178.244 176.600 -0.255 0.000 1.048 18 K CA 1.836 57.684 56.287 -0.731 0.000 0.926 18 K CB 0.075 32.143 32.500 -0.719 0.000 0.713 18 K HN 0.342 nan 8.250 nan 0.000 0.444 19 K N 1.271 121.570 120.400 -0.168 0.000 1.984 19 K HA -0.168 4.154 4.320 0.002 0.000 0.209 19 K C 1.855 178.410 176.600 -0.074 0.000 1.046 19 K CA 1.946 58.189 56.287 -0.074 0.000 0.934 19 K CB -0.099 32.363 32.500 -0.062 0.000 0.717 19 K HN 0.154 nan 8.250 nan 0.000 0.438 20 N N 0.907 119.537 118.700 -0.115 0.000 2.331 20 N HA -0.144 4.598 4.740 0.002 0.000 0.180 20 N C 1.760 177.165 175.510 -0.174 0.000 1.019 20 N CA 1.161 54.135 53.050 -0.127 0.000 0.881 20 N CB -0.495 37.916 38.487 -0.127 0.000 0.972 20 N HN 0.286 nan 8.380 nan 0.000 0.435 21 L N -0.260 120.843 121.223 -0.200 0.000 2.179 21 L HA 0.140 4.481 4.340 0.002 0.000 0.208 21 L C 2.506 179.343 176.870 -0.055 0.000 1.096 21 L CA 1.059 55.758 54.840 -0.235 0.000 0.779 21 L CB -0.748 41.189 42.059 -0.203 0.000 0.922 21 L HN 0.341 nan 8.230 nan 0.000 0.443 22 G N -0.087 108.765 108.800 0.087 0.000 2.422 22 G HA2 -0.231 3.730 3.960 0.002 0.000 0.218 22 G HA3 -0.231 3.730 3.960 0.002 0.000 0.218 22 G C 1.419 176.323 174.900 0.006 0.000 1.146 22 G CA 0.543 45.713 45.100 0.117 0.000 0.769 22 G HN 0.403 nan 8.290 nan 0.000 0.547 23 E N -0.413 119.767 120.200 -0.033 0.000 2.072 23 E HA -0.027 4.324 4.350 0.002 0.000 0.190 23 E C 2.332 178.890 176.600 -0.070 0.000 0.982 23 E CA 0.444 56.816 56.400 -0.047 0.000 0.803 23 E CB -0.158 29.509 29.700 -0.054 0.000 0.755 23 E HN 0.317 nan 8.360 nan 0.000 0.453 24 L N 1.262 122.407 121.223 -0.130 0.000 2.012 24 L HA -0.185 4.156 4.340 0.002 0.000 0.210 24 L C 1.993 178.811 176.870 -0.087 0.000 1.073 24 L CA 1.678 56.415 54.840 -0.171 0.000 0.748 24 L CB -0.310 41.519 42.059 -0.384 0.000 0.891 24 L HN 0.125 nan 8.230 nan 0.000 0.431 25 I N -1.172 119.364 120.570 -0.057 0.000 2.315 25 I HA -0.276 3.895 4.170 0.002 0.000 0.248 25 I C 2.188 178.311 176.117 0.011 0.000 1.117 25 I CA 1.494 62.805 61.300 0.019 0.000 1.404 25 I CB -0.597 37.418 38.000 0.025 0.000 1.071 25 I HN 0.275 nan 8.210 nan 0.000 0.419 26 T N -0.038 114.511 114.554 -0.008 0.000 2.720 26 T HA -0.187 4.164 4.350 0.002 0.000 0.268 26 T C 1.905 176.610 174.700 0.008 0.000 1.037 26 T CA 2.077 64.175 62.100 -0.003 0.000 1.144 26 T CB -0.343 68.520 68.868 -0.008 0.000 0.864 26 T HN 0.363 nan 8.240 nan 0.000 0.444 27 T N 2.170 116.727 114.554 0.006 0.000 2.777 27 T HA 0.086 4.437 4.350 0.002 0.000 0.266 27 T C 1.961 176.688 174.700 0.044 0.000 1.040 27 T CA 0.784 62.895 62.100 0.018 0.000 1.141 27 T CB -0.343 68.531 68.868 0.009 0.000 0.868 27 T HN 0.268 nan 8.240 nan 0.000 0.444 28 L N 0.982 122.245 121.223 0.066 0.000 2.093 28 L HA -0.062 4.279 4.340 0.002 0.000 0.208 28 L C 2.523 179.438 176.870 0.075 0.000 1.085 28 L CA 0.847 55.751 54.840 0.107 0.000 0.755 28 L CB -0.612 41.546 42.059 0.164 0.000 0.904 28 L HN 0.170 nan 8.230 nan 0.000 0.435 29 N N 0.602 119.333 118.700 0.053 0.000 2.149 29 N HA -0.159 4.583 4.740 0.002 0.000 0.188 29 N C 1.743 177.270 175.510 0.029 0.000 1.019 29 N CA 1.578 54.649 53.050 0.035 0.000 0.857 29 N CB -0.221 38.277 38.487 0.019 0.000 0.997 29 N HN 0.311 nan 8.380 nan 0.000 0.426 30 A N -0.082 122.754 122.820 0.026 0.000 2.169 30 A HA 0.409 4.730 4.320 0.002 0.000 0.212 30 A C 1.047 178.644 177.584 0.023 0.000 1.153 30 A CA 0.370 52.419 52.037 0.020 0.000 0.756 30 A CB -0.298 18.711 19.000 0.015 0.000 0.813 30 A HN 0.276 nan 8.150 nan 0.000 0.471 31 A N 0.302 123.140 122.820 0.031 0.000 2.407 31 A HA 0.428 4.749 4.320 0.002 0.000 0.248 31 A C 0.448 178.046 177.584 0.023 0.000 1.082 31 A CA -0.324 51.730 52.037 0.028 0.000 0.785 31 A CB 0.163 19.186 19.000 0.038 0.000 1.020 31 A HN 0.282 nan 8.150 nan 0.000 0.489 32 K N 2.683 123.093 120.400 0.017 0.000 2.285 32 K HA 0.371 4.692 4.320 0.002 0.000 0.286 32 K C -1.000 175.608 176.600 0.014 0.000 1.072 32 K CA -0.256 56.040 56.287 0.015 0.000 0.913 32 K CB 0.539 33.046 32.500 0.011 0.000 1.067 32 K HN 0.444 nan 8.250 nan 0.000 0.479 33 V N 7.962 127.887 119.914 0.018 0.000 2.427 33 V HA 0.121 4.243 4.120 0.002 0.000 0.268 33 V C -1.583 174.524 176.094 0.021 0.000 1.046 33 V CA -1.346 60.964 62.300 0.018 0.000 0.970 33 V CB 0.583 32.418 31.823 0.020 0.000 1.001 33 V HN 0.810 nan 8.190 nan 0.000 0.476 34 P HA 0.221 nan 4.420 nan 0.000 0.271 34 P C -0.231 177.087 177.300 0.031 0.000 1.233 34 P CA -0.302 62.811 63.100 0.021 0.000 0.789 34 P CB 0.634 32.343 31.700 0.014 0.000 0.951 35 A N 0.812 123.646 122.820 0.024 0.000 2.483 35 A HA 0.116 4.437 4.320 0.002 0.000 0.238 35 A C 0.734 178.346 177.584 0.046 0.000 1.070 35 A CA 0.593 52.648 52.037 0.031 0.000 0.770 35 A CB -1.034 17.979 19.000 0.020 0.000 1.008 35 A HN 0.701 nan 8.150 nan 0.000 0.497 36 D N -0.808 119.628 120.400 0.060 0.000 2.723 36 D HA -0.128 4.513 4.640 0.002 0.000 0.236 36 D C -0.254 176.126 176.300 0.133 0.000 1.138 36 D CA 1.914 55.965 54.000 0.085 0.000 0.676 36 D CB -1.235 39.606 40.800 0.069 0.000 1.069 36 D HN 0.650 nan 8.370 nan 0.000 0.430 37 T N 0.694 115.320 114.554 0.120 0.000 2.928 37 T HA 0.424 4.775 4.350 0.002 0.000 0.296 37 T C -0.627 174.107 174.700 0.057 0.000 1.000 37 T CA -0.782 61.406 62.100 0.146 0.000 0.989 37 T CB 2.033 70.996 68.868 0.159 0.000 1.005 37 T HN 0.188 nan 8.240 nan 0.000 0.442 38 E N 2.860 123.054 120.200 -0.010 0.000 2.145 38 E HA 0.582 4.934 4.350 0.002 0.000 0.270 38 E C -1.287 175.090 176.600 -0.373 0.000 0.906 38 E CA -0.669 55.665 56.400 -0.110 0.000 0.761 38 E CB 0.927 30.628 29.700 0.002 0.000 1.116 38 E HN 0.338 nan 8.360 nan 0.000 0.408 39 V N 4.639 124.390 119.914 -0.272 0.000 2.555 39 V HA 0.503 4.624 4.120 0.002 0.000 0.302 39 V C -0.538 175.396 176.094 -0.267 0.000 1.038 39 V CA -0.768 61.367 62.300 -0.275 0.000 0.887 39 V CB 1.740 33.515 31.823 -0.080 0.000 0.991 39 V HN 0.523 nan 8.190 nan 0.000 0.434 40 V N 2.956 122.673 119.914 -0.329 0.000 2.686 40 V HA 0.480 4.601 4.120 0.002 0.000 0.306 40 V C -0.575 175.410 176.094 -0.182 0.000 1.065 40 V CA -0.457 61.666 62.300 -0.296 0.000 0.894 40 V CB 2.064 33.547 31.823 -0.566 0.000 1.004 40 V HN 0.984 nan 8.190 nan 0.000 0.424 41 C N 3.411 122.586 119.300 -0.209 0.000 2.417 41 C HA 0.864 5.326 4.460 0.002 0.000 0.324 41 C C 0.576 175.220 174.990 -0.577 0.000 1.240 41 C CA -0.651 58.116 59.018 -0.418 0.000 1.632 41 C CB 1.098 28.589 27.740 -0.415 0.000 2.241 41 C HN 1.007 nan 8.230 nan 0.000 0.499 42 A N 5.292 127.663 122.820 -0.749 0.000 2.508 42 A HA 0.698 5.020 4.320 0.002 0.000 0.336 42 A C -2.593 174.554 177.584 -0.729 0.000 1.360 42 A CA -1.059 50.646 52.037 -0.553 0.000 0.841 42 A CB 0.082 18.902 19.000 -0.301 0.000 1.136 42 A HN 0.674 nan 8.150 nan 0.000 0.489 43 P HA 0.399 nan 4.420 nan 0.000 0.276 43 P C -2.858 174.447 177.300 0.010 0.000 1.261 43 P CA -1.796 61.123 63.100 -0.302 0.000 0.800 43 P CB -0.141 31.477 31.700 -0.138 0.000 1.066 44 P HA 0.029 nan 4.420 nan 0.000 0.268 44 P C 0.993 178.321 177.300 0.046 0.000 1.208 44 P CA 0.505 63.684 63.100 0.132 0.000 0.777 44 P CB -0.252 31.583 31.700 0.225 0.000 0.875 45 T N 1.362 115.893 114.554 -0.038 0.000 2.833 45 T HA -0.167 4.184 4.350 0.002 0.000 0.269 45 T C 1.720 176.365 174.700 -0.092 0.000 1.054 45 T CA 1.830 63.896 62.100 -0.057 0.000 1.135 45 T CB -0.578 68.247 68.868 -0.072 0.000 0.869 45 T HN 0.476 nan 8.240 nan 0.000 0.466 46 A N 0.168 122.855 122.820 -0.221 0.000 2.121 46 A HA -0.000 4.321 4.320 0.002 0.000 0.218 46 A C 1.179 178.555 177.584 -0.348 0.000 1.154 46 A CA 0.934 52.753 52.037 -0.362 0.000 0.679 46 A CB -0.524 18.123 19.000 -0.587 0.000 0.795 46 A HN 0.613 nan 8.150 nan 0.000 0.458 47 Y N -1.314 119.026 120.300 0.068 0.000 2.612 47 Y HA 0.355 4.907 4.550 0.002 0.000 0.250 47 Y C 1.469 177.471 175.900 0.170 0.000 1.175 47 Y CA -1.277 56.917 58.100 0.157 0.000 1.205 47 Y CB -0.477 38.109 38.460 0.210 0.000 1.201 47 Y HN 0.187 nan 8.280 nan 0.000 0.532 48 I N 0.067 120.744 120.570 0.179 0.000 2.127 48 I HA -0.326 3.845 4.170 0.002 0.000 0.241 48 I C 2.392 178.581 176.117 0.120 0.000 1.075 48 I CA 1.963 63.322 61.300 0.099 0.000 1.334 48 I CB -0.069 37.954 38.000 0.037 0.000 1.040 48 I HN 0.173 nan 8.210 nan 0.000 0.405 49 D N 0.779 121.262 120.400 0.137 0.000 2.084 49 D HA -0.266 4.376 4.640 0.002 0.000 0.194 49 D C 2.086 178.489 176.300 0.171 0.000 0.990 49 D CA 1.454 55.529 54.000 0.126 0.000 0.826 49 D CB -0.270 40.600 40.800 0.117 0.000 0.971 49 D HN 0.270 nan 8.370 nan 0.000 0.453 50 F N 1.179 121.197 119.950 0.114 0.000 2.091 50 F HA -0.190 4.339 4.527 0.002 0.000 0.299 50 F C 2.130 177.992 175.800 0.103 0.000 1.103 50 F CA 2.308 60.381 58.000 0.122 0.000 1.228 50 F CB -0.608 38.509 39.000 0.195 0.000 0.984 50 F HN 0.023 nan 8.300 nan 0.000 0.477 51 A N 0.228 123.118 122.820 0.117 0.000 1.898 51 A HA -0.164 4.157 4.320 0.002 0.000 0.216 51 A C 2.184 179.728 177.584 -0.067 0.000 1.181 51 A CA 1.625 53.658 52.037 -0.008 0.000 0.620 51 A CB -0.768 18.319 19.000 0.146 0.000 0.819 51 A HN 0.407 nan 8.150 nan 0.000 0.442 52 R N 0.179 120.667 120.500 -0.021 0.000 2.096 52 R HA -0.121 4.220 4.340 0.002 0.000 0.235 52 R C 2.149 178.420 176.300 -0.049 0.000 1.127 52 R CA 2.102 58.188 56.100 -0.023 0.000 0.968 52 R CB -0.634 29.668 30.300 0.002 0.000 0.861 52 R HN 0.691 nan 8.270 nan 0.000 0.440 53 Q N -0.554 119.201 119.800 -0.075 0.000 2.167 53 Q HA -0.090 4.252 4.340 0.002 0.000 0.202 53 Q C 1.405 177.322 176.000 -0.138 0.000 0.970 53 Q CA 1.213 56.963 55.803 -0.088 0.000 0.855 53 Q CB 0.128 28.822 28.738 -0.074 0.000 0.911 53 Q HN 0.104 nan 8.270 nan 0.000 0.438 54 K N 0.029 120.285 120.400 -0.241 0.000 2.242 54 K HA 0.144 4.465 4.320 0.002 0.000 0.200 54 K C 0.725 177.253 176.600 -0.120 0.000 1.050 54 K CA 0.245 56.389 56.287 -0.240 0.000 0.981 54 K CB 0.096 32.325 32.500 -0.451 0.000 0.795 54 K HN 0.139 nan 8.250 nan 0.000 0.477 55 L N 2.310 123.486 121.223 -0.079 0.000 2.417 55 L HA 0.060 4.401 4.340 0.002 0.000 0.268 55 L C 0.782 177.647 176.870 -0.009 0.000 1.158 55 L CA -0.313 54.518 54.840 -0.015 0.000 0.819 55 L CB 0.458 42.526 42.059 0.015 0.000 1.112 55 L HN 0.137 nan 8.230 nan 0.000 0.458 56 D N 3.991 124.396 120.400 0.008 0.000 2.443 56 D HA 0.005 4.646 4.640 0.002 0.000 0.239 56 D C -1.690 174.620 176.300 0.017 0.000 1.136 56 D CA -1.172 52.834 54.000 0.011 0.000 0.879 56 D CB 1.647 42.458 40.800 0.020 0.000 1.195 56 D HN 0.258 nan 8.370 nan 0.000 0.443 57 P HA -0.155 nan 4.420 nan 0.000 0.223 57 P C 1.175 178.494 177.300 0.031 0.000 1.144 57 P CA 1.178 64.291 63.100 0.022 0.000 0.783 57 P CB -0.087 31.624 31.700 0.018 0.000 0.771 58 K N -0.036 120.382 120.400 0.030 0.000 2.211 58 K HA -0.086 4.235 4.320 0.002 0.000 0.204 58 K C 0.676 177.297 176.600 0.035 0.000 1.047 58 K CA 0.966 57.273 56.287 0.034 0.000 0.935 58 K CB -0.548 31.970 32.500 0.030 0.000 0.728 58 K HN 0.167 nan 8.250 nan 0.000 0.452 59 I N 2.106 122.698 120.570 0.036 0.000 2.321 59 I HA 0.223 4.394 4.170 0.002 0.000 0.291 59 I C 0.093 176.231 176.117 0.036 0.000 0.998 59 I CA -0.934 60.386 61.300 0.032 0.000 1.227 59 I CB 1.620 39.652 38.000 0.053 0.000 1.368 59 I HN 0.149 nan 8.210 nan 0.000 0.466 60 A N 6.542 129.389 122.820 0.046 0.000 2.304 60 A HA 0.659 4.980 4.320 0.002 0.000 0.271 60 A C -0.280 177.333 177.584 0.049 0.000 1.091 60 A CA -0.364 51.736 52.037 0.106 0.000 0.812 60 A CB 0.800 19.967 19.000 0.279 0.000 1.056 60 A HN 0.482 nan 8.150 nan 0.000 0.489 61 V N 0.727 120.686 119.914 0.075 0.000 2.513 61 V HA 0.656 4.777 4.120 0.002 0.000 0.299 61 V C 0.475 176.616 176.094 0.078 0.000 1.035 61 V CA -0.082 62.217 62.300 -0.001 0.000 0.889 61 V CB 1.302 33.108 31.823 -0.028 0.000 0.988 61 V HN 1.199 nan 8.190 nan 0.000 0.440 62 A N 3.462 126.279 122.820 -0.005 0.000 2.355 62 A HA 0.934 5.255 4.320 0.002 0.000 0.324 62 A C 0.064 177.632 177.584 -0.026 0.000 1.117 62 A CA -0.336 51.738 52.037 0.062 0.000 0.785 62 A CB 1.445 20.477 19.000 0.053 0.000 1.254 62 A HN 1.264 nan 8.150 nan 0.000 0.453 63 A N 0.628 123.455 122.820 0.011 0.000 2.351 63 A HA 0.459 4.781 4.320 0.002 0.000 0.257 63 A C 0.610 178.175 177.584 -0.031 0.000 1.087 63 A CA -0.213 51.812 52.037 -0.020 0.000 0.798 63 A CB 0.168 19.166 19.000 -0.004 0.000 1.033 63 A HN 0.892 nan 8.150 nan 0.000 0.488 64 Q N -0.270 119.495 119.800 -0.058 0.000 2.425 64 Q HA 0.068 4.409 4.340 0.002 0.000 0.204 64 Q C -0.242 175.725 176.000 -0.054 0.000 0.933 64 Q CA 0.438 56.196 55.803 -0.075 0.000 0.939 64 Q CB 0.159 28.836 28.738 -0.103 0.000 1.044 64 Q HN 0.716 nan 8.270 nan 0.000 0.513 65 N N -1.144 117.535 118.700 -0.035 0.000 3.545 65 N HA 0.203 4.944 4.740 0.002 0.000 0.227 65 N C -1.916 173.591 175.510 -0.005 0.000 1.380 65 N CA -0.515 52.522 53.050 -0.022 0.000 0.892 65 N CB 0.995 39.450 38.487 -0.053 0.000 1.441 65 N HN 0.124 nan 8.380 nan 0.000 0.497 66 C N -0.978 118.333 119.300 0.017 0.000 3.314 66 C HA 0.772 5.233 4.460 0.002 0.000 0.344 66 C C -1.049 174.003 174.990 0.103 0.000 1.461 66 C CA -0.883 58.165 59.018 0.050 0.000 1.249 66 C CB 0.461 28.227 27.740 0.045 0.000 1.632 66 C HN 0.694 nan 8.230 nan 0.000 0.452 67 Y N 1.328 121.596 120.300 -0.054 0.000 2.679 67 Y HA 0.635 5.186 4.550 0.002 0.000 0.331 67 Y C 1.388 177.233 175.900 -0.092 0.000 1.183 67 Y CA -0.572 57.455 58.100 -0.122 0.000 1.290 67 Y CB 1.283 39.620 38.460 -0.205 0.000 1.489 67 Y HN 0.852 nan 8.280 nan 0.000 0.583 68 K N 0.450 120.335 120.400 -0.858 0.000 2.387 68 K HA 0.433 4.754 4.320 0.002 0.000 0.203 68 K C -1.015 175.014 176.600 -0.952 0.000 1.030 68 K CA 0.202 56.063 56.287 -0.710 0.000 1.099 68 K CB 0.047 32.091 32.500 -0.760 0.000 0.863 68 K HN 0.260 nan 8.250 nan 0.000 0.529 69 V N -3.777 115.676 119.914 -0.768 0.000 3.160 69 V HA 0.354 4.475 4.120 0.002 0.000 0.310 69 V C 0.889 176.855 176.094 -0.214 0.000 1.181 69 V CA -0.836 61.069 62.300 -0.659 0.000 1.047 69 V CB 1.503 33.179 31.823 -0.245 0.000 1.068 69 V HN 0.027 nan 8.190 nan 0.000 0.441 70 T N 0.647 115.191 114.554 -0.017 0.000 2.896 70 T HA 0.189 4.540 4.350 0.002 0.000 0.263 70 T C 0.656 175.431 174.700 0.125 0.000 1.050 70 T CA 1.165 63.368 62.100 0.172 0.000 1.140 70 T CB -0.530 68.438 68.868 0.166 0.000 0.877 70 T HN 0.784 nan 8.240 nan 0.000 0.457 71 N N -0.693 118.075 118.700 0.114 0.000 2.591 71 N HA 0.596 5.337 4.740 0.002 0.000 0.263 71 N C -0.532 175.086 175.510 0.180 0.000 1.308 71 N CA -0.095 53.030 53.050 0.125 0.000 0.837 71 N CB 2.080 40.614 38.487 0.078 0.000 1.548 71 N HN 0.441 nan 8.380 nan 0.000 0.493 72 G N -0.796 108.118 108.800 0.189 0.000 2.317 72 G HA2 0.446 4.407 3.960 0.002 0.000 0.293 72 G HA3 0.446 4.407 3.960 0.002 0.000 0.293 72 G C -1.711 173.139 174.900 -0.083 0.000 1.287 72 G CA -0.181 44.999 45.100 0.134 0.000 0.850 72 G HN 0.541 nan 8.290 nan 0.000 0.515 73 A N -0.048 122.467 122.820 -0.508 0.000 3.056 73 A HA 0.672 4.993 4.320 0.002 0.000 0.274 73 A C -0.790 176.173 177.584 -1.035 0.000 1.661 73 A CA -0.134 51.539 52.037 -0.607 0.000 1.363 73 A CB -1.141 17.575 19.000 -0.473 0.000 1.139 73 A HN 0.794 nan 8.150 nan 0.000 0.598 74 F N 0.332 120.226 119.950 -0.094 0.000 2.646 74 F HA 0.199 4.727 4.527 0.002 0.000 0.336 74 F C 0.676 176.377 175.800 -0.164 0.000 1.437 74 F CA -0.655 57.233 58.000 -0.188 0.000 1.142 74 F CB 0.530 39.331 39.000 -0.332 0.000 1.530 74 F HN 0.146 nan 8.300 nan 0.000 0.591 75 T N 1.095 115.618 114.554 -0.052 0.000 2.866 75 T HA 0.324 4.675 4.350 0.002 0.000 0.293 75 T C 1.200 175.872 174.700 -0.045 0.000 1.005 75 T CA 1.755 63.827 62.100 -0.048 0.000 1.162 75 T CB 0.379 69.211 68.868 -0.059 0.000 0.968 75 T HN 0.994 nan 8.240 nan 0.000 0.530 76 G N 2.833 111.606 108.800 -0.045 0.000 2.195 76 G HA2 -0.178 3.783 3.960 0.002 0.000 0.246 76 G HA3 -0.178 3.783 3.960 0.002 0.000 0.246 76 G C 0.003 174.859 174.900 -0.073 0.000 0.984 76 G CA -0.274 44.789 45.100 -0.061 0.000 0.633 76 G HN 0.620 nan 8.290 nan 0.000 0.525 77 E N 0.156 120.318 120.200 -0.062 0.000 2.232 77 E HA 0.744 5.095 4.350 0.002 0.000 0.265 77 E C 0.639 177.235 176.600 -0.005 0.000 1.001 77 E CA -0.366 55.995 56.400 -0.064 0.000 0.870 77 E CB 1.942 31.557 29.700 -0.142 0.000 1.175 77 E HN 0.838 nan 8.360 nan 0.000 0.407 78 I N -2.463 118.118 120.570 0.017 0.000 2.892 78 I HA 0.575 4.747 4.170 0.002 0.000 0.306 78 I C -0.138 176.027 176.117 0.081 0.000 1.078 78 I CA -0.893 60.431 61.300 0.040 0.000 1.032 78 I CB 2.234 40.242 38.000 0.014 0.000 1.229 78 I HN 0.372 nan 8.210 nan 0.000 0.435 79 S N 2.276 118.028 115.700 0.087 0.000 2.638 79 S HA 0.621 5.092 4.470 0.002 0.000 0.298 79 S C -2.146 172.497 174.600 0.071 0.000 1.111 79 S CA -1.400 56.871 58.200 0.118 0.000 1.027 79 S CB 1.587 64.876 63.200 0.149 0.000 1.064 79 S HN 0.576 nan 8.310 nan 0.000 0.525 80 P HA -0.031 nan 4.420 nan 0.000 0.216 80 P C 1.673 178.953 177.300 -0.034 0.000 1.150 80 P CA 1.784 64.863 63.100 -0.035 0.000 0.843 80 P CB -0.431 31.169 31.700 -0.166 0.000 0.787 81 G N -0.759 108.039 108.800 -0.003 0.000 2.440 81 G HA2 -0.268 3.693 3.960 0.002 0.000 0.218 81 G HA3 -0.268 3.693 3.960 0.002 0.000 0.218 81 G C 1.443 176.345 174.900 0.004 0.000 1.154 81 G CA 0.969 46.068 45.100 -0.002 0.000 0.767 81 G HN 0.228 nan 8.290 nan 0.000 0.552 82 M N -0.144 119.468 119.600 0.019 0.000 2.175 82 M HA 0.098 4.579 4.480 0.002 0.000 0.264 82 M C 2.535 178.839 176.300 0.007 0.000 1.063 82 M CA 1.005 56.315 55.300 0.016 0.000 1.119 82 M CB -0.322 32.292 32.600 0.024 0.000 1.377 82 M HN 0.182 nan 8.290 nan 0.000 0.415 83 I N 0.268 120.839 120.570 0.003 0.000 2.179 83 I HA -0.304 3.867 4.170 0.002 0.000 0.242 83 I C 2.403 178.514 176.117 -0.010 0.000 1.088 83 I CA 1.445 62.744 61.300 -0.002 0.000 1.357 83 I CB -0.425 37.572 38.000 -0.005 0.000 1.051 83 I HN 0.258 nan 8.210 nan 0.000 0.409 84 K N 0.278 120.664 120.400 -0.024 0.000 2.057 84 K HA -0.252 4.070 4.320 0.002 0.000 0.207 84 K C 1.751 178.340 176.600 -0.018 0.000 1.049 84 K CA 1.952 58.220 56.287 -0.033 0.000 0.931 84 K CB -0.317 32.154 32.500 -0.048 0.000 0.714 84 K HN 0.248 nan 8.250 nan 0.000 0.440 85 D N 0.278 120.673 120.400 -0.009 0.000 2.218 85 D HA -0.125 4.516 4.640 0.002 0.000 0.204 85 D C 1.136 177.439 176.300 0.005 0.000 0.976 85 D CA 0.846 54.845 54.000 -0.002 0.000 0.853 85 D CB 0.068 40.870 40.800 0.003 0.000 0.939 85 D HN 0.150 nan 8.370 nan 0.000 0.481 86 C N -0.652 118.653 119.300 0.008 0.000 2.626 86 C HA 0.501 4.962 4.460 0.002 0.000 0.266 86 C C 1.893 176.891 174.990 0.014 0.000 1.317 86 C CA 0.423 59.451 59.018 0.017 0.000 1.716 86 C CB -0.909 26.845 27.740 0.024 0.000 1.819 86 C HN 0.629 nan 8.230 nan 0.000 0.578 87 G N 0.346 109.149 108.800 0.005 0.000 2.175 87 G HA2 -0.075 3.886 3.960 0.002 0.000 0.244 87 G HA3 -0.075 3.886 3.960 0.002 0.000 0.244 87 G C 0.156 175.060 174.900 0.007 0.000 0.982 87 G CA 0.186 45.288 45.100 0.003 0.000 0.641 87 G HN 0.887 nan 8.290 nan 0.000 0.527 88 A N 0.086 122.912 122.820 0.009 0.000 2.371 88 A HA 0.762 5.083 4.320 0.002 0.000 0.257 88 A C 1.321 178.909 177.584 0.006 0.000 1.089 88 A CA 1.266 53.318 52.037 0.025 0.000 0.794 88 A CB 0.572 19.587 19.000 0.025 0.000 1.029 88 A HN 1.448 nan 8.150 nan 0.000 0.488 89 T N -2.780 111.792 114.554 0.030 0.000 3.058 89 T HA 0.303 4.654 4.350 0.002 0.000 0.278 89 T C -0.319 174.216 174.700 -0.275 0.000 0.974 89 T CA -0.146 61.884 62.100 -0.116 0.000 0.893 89 T CB -0.232 68.548 68.868 -0.147 0.000 1.138 89 T HN 0.564 nan 8.240 nan 0.000 0.529 90 W N 0.198 121.490 121.300 -0.014 0.000 2.962 90 W HA 0.760 5.421 4.660 0.002 0.000 0.341 90 W C -1.243 175.260 176.519 -0.026 0.000 1.155 90 W CA -1.068 56.274 57.345 -0.005 0.000 1.165 90 W CB 1.999 31.482 29.460 0.037 0.000 1.435 90 W HN -0.040 nan 8.180 nan 0.000 0.546 91 V N 2.465 122.534 119.914 0.259 0.000 2.760 91 V HA 0.613 4.735 4.120 0.002 0.000 0.309 91 V C -1.357 174.818 176.094 0.135 0.000 1.077 91 V CA -1.000 61.382 62.300 0.136 0.000 0.910 91 V CB 1.998 33.852 31.823 0.053 0.000 1.008 91 V HN 0.312 nan 8.190 nan 0.000 0.424 92 V N 7.804 127.764 119.914 0.077 0.000 2.461 92 V HA 0.469 4.591 4.120 0.002 0.000 0.275 92 V C 0.004 176.125 176.094 0.046 0.000 1.047 92 V CA -0.120 62.215 62.300 0.059 0.000 0.955 92 V CB 1.009 32.849 31.823 0.029 0.000 0.988 92 V HN 0.669 nan 8.190 nan 0.000 0.471 93 L N 3.505 124.754 121.223 0.045 0.000 2.370 93 L HA 0.732 5.073 4.340 0.002 0.000 0.266 93 L C 1.022 177.907 176.870 0.025 0.000 1.002 93 L CA -0.374 54.482 54.840 0.026 0.000 0.818 93 L CB 1.973 44.032 42.059 0.001 0.000 1.325 93 L HN 0.809 nan 8.230 nan 0.000 0.418 94 G N 0.193 109.004 108.800 0.019 0.000 2.153 94 G HA2 -0.273 3.688 3.960 0.002 0.000 0.252 94 G HA3 -0.273 3.688 3.960 0.002 0.000 0.252 94 G C 0.380 175.281 174.900 0.002 0.000 0.994 94 G CA 0.188 45.285 45.100 -0.005 0.000 0.698 94 G HN 0.803 nan 8.290 nan 0.000 0.521 95 H N 0.779 119.828 119.070 -0.035 0.000 3.038 95 H HA 0.170 4.727 4.556 0.002 0.000 0.338 95 H C 1.847 177.151 175.328 -0.041 0.000 1.041 95 H CA 1.139 57.169 56.048 -0.029 0.000 1.394 95 H CB 0.906 30.662 29.762 -0.010 0.000 1.357 95 H HN 0.217 nan 8.280 nan 0.000 0.600 96 S N 3.093 118.524 115.700 -0.448 0.000 2.380 96 S HA -0.232 4.239 4.470 0.002 0.000 0.229 96 S C 1.710 176.339 174.600 0.047 0.000 1.043 96 S CA 2.103 60.204 58.200 -0.165 0.000 1.038 96 S CB -0.012 63.085 63.200 -0.171 0.000 0.872 96 S HN 0.769 nan 8.310 nan 0.000 0.456 97 E N 0.041 120.420 120.200 0.299 0.000 2.106 97 E HA -0.062 4.289 4.350 0.002 0.000 0.192 97 E C 2.521 179.309 176.600 0.313 0.000 0.984 97 E CA 0.875 57.457 56.400 0.303 0.000 0.806 97 E CB -0.013 29.904 29.700 0.360 0.000 0.750 97 E HN 0.292 nan 8.360 nan 0.000 0.458 98 R N 0.676 121.345 120.500 0.282 0.000 2.081 98 R HA -0.052 4.289 4.340 0.002 0.000 0.235 98 R C 2.174 178.536 176.300 0.103 0.000 1.131 98 R CA 1.226 57.468 56.100 0.237 0.000 0.960 98 R CB -0.569 29.799 30.300 0.113 0.000 0.856 98 R HN 0.210 nan 8.270 nan 0.000 0.436 99 R N -0.426 120.006 120.500 -0.113 0.000 2.066 99 R HA -0.057 4.284 4.340 0.002 0.000 0.232 99 R C 1.947 178.059 176.300 -0.314 0.000 1.131 99 R CA 1.262 57.155 56.100 -0.344 0.000 0.955 99 R CB -0.172 29.671 30.300 -0.762 0.000 0.851 99 R HN 0.409 nan 8.270 nan 0.000 0.432 100 H N -1.284 117.809 119.070 0.038 0.000 2.681 100 H HA 0.159 4.716 4.556 0.002 0.000 0.268 100 H C 2.051 177.342 175.328 -0.063 0.000 0.967 100 H CA 0.517 56.561 56.048 -0.006 0.000 1.233 100 H CB 0.388 30.144 29.762 -0.010 0.000 1.445 100 H HN -0.033 nan 8.280 nan 0.000 0.494 101 V N 0.153 120.045 119.914 -0.038 0.000 2.500 101 V HA -0.085 4.036 4.120 0.002 0.000 0.243 101 V C 1.486 177.248 176.094 -0.554 0.000 1.039 101 V CA 1.286 63.380 62.300 -0.343 0.000 1.053 101 V CB -0.353 31.165 31.823 -0.509 0.000 0.695 101 V HN 0.130 nan 8.190 nan 0.000 0.463 102 F N 0.454 120.419 119.950 0.025 0.000 2.721 102 F HA 0.495 5.023 4.527 0.001 0.000 0.301 102 F C 1.846 177.651 175.800 0.008 0.000 1.096 102 F CA 0.545 58.553 58.000 0.014 0.000 1.308 102 F CB -0.132 38.873 39.000 0.009 0.000 1.086 102 F HN 0.242 nan 8.300 nan 0.000 0.587 103 G N 0.941 109.800 108.800 0.099 0.000 2.160 103 G HA2 -0.295 3.666 3.960 0.002 0.000 0.251 103 G HA3 -0.295 3.666 3.960 0.002 0.000 0.251 103 G C 0.022 174.958 174.900 0.060 0.000 1.008 103 G CA -0.204 44.935 45.100 0.065 0.000 0.724 103 G HN 0.396 nan 8.290 nan 0.000 0.514 104 E N 1.183 121.419 120.200 0.060 0.000 2.417 104 E HA 0.344 4.695 4.350 0.002 0.000 0.261 104 E C 1.139 177.743 176.600 0.006 0.000 1.000 104 E CA 0.518 56.942 56.400 0.039 0.000 0.919 104 E CB 0.630 30.352 29.700 0.036 0.000 0.955 104 E HN 0.601 nan 8.360 nan 0.000 0.455 105 S N 2.664 118.372 115.700 0.013 0.000 2.603 105 S HA 0.041 4.513 4.470 0.002 0.000 0.268 105 S C 0.749 175.345 174.600 -0.007 0.000 1.317 105 S CA -0.780 57.424 58.200 0.006 0.000 1.012 105 S CB 1.239 64.447 63.200 0.014 0.000 0.926 105 S HN 0.433 nan 8.310 nan 0.000 0.539 106 D N 0.965 121.362 120.400 -0.004 0.000 2.123 106 D HA -0.171 4.470 4.640 0.002 0.000 0.196 106 D C 1.716 178.008 176.300 -0.014 0.000 0.992 106 D CA 1.741 55.736 54.000 -0.009 0.000 0.833 106 D CB -0.200 40.601 40.800 0.002 0.000 0.954 106 D HN 0.899 nan 8.370 nan 0.000 0.455 107 E N 0.185 120.379 120.200 -0.009 0.000 2.058 107 E HA -0.192 4.159 4.350 0.002 0.000 0.194 107 E C 2.221 178.800 176.600 -0.036 0.000 0.997 107 E CA 0.584 56.974 56.400 -0.017 0.000 0.801 107 E CB -0.073 29.621 29.700 -0.010 0.000 0.746 107 E HN 0.072 nan 8.360 nan 0.000 0.450 108 L N 1.022 122.224 121.223 -0.034 0.000 2.046 108 L HA -0.136 4.205 4.340 0.002 0.000 0.208 108 L C 2.116 178.945 176.870 -0.069 0.000 1.077 108 L CA 1.569 56.374 54.840 -0.057 0.000 0.747 108 L CB -0.413 41.632 42.059 -0.024 0.000 0.896 108 L HN 0.249 nan 8.230 nan 0.000 0.432 109 I N -0.345 120.198 120.570 -0.045 0.000 2.208 109 I HA -0.241 3.931 4.170 0.002 0.000 0.245 109 I C 2.485 178.567 176.117 -0.058 0.000 1.097 109 I CA 1.388 62.660 61.300 -0.046 0.000 1.363 109 I CB -1.102 36.877 38.000 -0.035 0.000 1.051 109 I HN 0.427 nan 8.210 nan 0.000 0.413 110 G N -0.084 108.683 108.800 -0.054 0.000 2.418 110 G HA2 -0.253 3.709 3.960 0.002 0.000 0.217 110 G HA3 -0.253 3.709 3.960 0.002 0.000 0.217 110 G C 1.578 176.434 174.900 -0.072 0.000 1.158 110 G CA 0.494 45.560 45.100 -0.058 0.000 0.771 110 G HN 0.413 nan 8.290 nan 0.000 0.545 111 Q N 0.041 119.789 119.800 -0.087 0.000 2.119 111 Q HA -0.025 4.316 4.340 0.002 0.000 0.201 111 Q C 2.579 178.509 176.000 -0.116 0.000 0.972 111 Q CA 1.194 56.929 55.803 -0.113 0.000 0.847 111 Q CB -0.094 28.550 28.738 -0.158 0.000 0.903 111 Q HN 0.421 nan 8.270 nan 0.000 0.433 112 K N -0.002 120.325 120.400 -0.122 0.000 2.057 112 K HA -0.098 4.223 4.320 0.002 0.000 0.206 112 K C 2.097 178.664 176.600 -0.056 0.000 1.050 112 K CA 1.167 57.398 56.287 -0.093 0.000 0.935 112 K CB -0.071 32.379 32.500 -0.084 0.000 0.715 112 K HN 0.004 nan 8.250 nan 0.000 0.439 113 V N 1.565 121.436 119.914 -0.073 0.000 2.287 113 V HA -0.292 3.829 4.120 0.002 0.000 0.248 113 V C 2.377 178.409 176.094 -0.104 0.000 1.053 113 V CA 2.154 64.398 62.300 -0.093 0.000 1.027 113 V CB -0.707 31.049 31.823 -0.113 0.000 0.646 113 V HN 0.380 nan 8.190 nan 0.000 0.447 114 A N -0.652 122.117 122.820 -0.085 0.000 1.902 114 A HA -0.304 4.017 4.320 0.002 0.000 0.217 114 A C 2.128 179.682 177.584 -0.049 0.000 1.181 114 A CA 2.382 54.372 52.037 -0.077 0.000 0.623 114 A CB -0.829 18.136 19.000 -0.058 0.000 0.818 114 A HN 0.740 nan 8.150 nan 0.000 0.443 115 H N -0.096 118.899 119.070 -0.124 0.000 2.326 115 H HA 0.110 4.667 4.556 0.003 0.000 0.301 115 H C 2.186 177.450 175.328 -0.106 0.000 1.081 115 H CA 1.793 57.771 56.048 -0.117 0.000 1.334 115 H CB -0.360 29.316 29.762 -0.143 0.000 1.385 115 H HN 0.367 nan 8.280 nan 0.000 0.504 116 A N 0.688 123.395 122.820 -0.188 0.000 1.883 116 A HA -0.122 4.200 4.320 0.002 0.000 0.217 116 A C 2.582 180.028 177.584 -0.230 0.000 1.186 116 A CA 1.657 53.559 52.037 -0.225 0.000 0.624 116 A CB -0.964 17.966 19.000 -0.118 0.000 0.822 116 A HN 0.477 nan 8.150 nan 0.000 0.444 117 L N 0.301 121.409 121.223 -0.191 0.000 2.056 117 L HA -0.174 4.168 4.340 0.002 0.000 0.207 117 L C 3.034 179.796 176.870 -0.181 0.000 1.078 117 L CA 1.586 56.313 54.840 -0.189 0.000 0.749 117 L CB -0.486 41.462 42.059 -0.186 0.000 0.901 117 L HN 0.635 nan 8.230 nan 0.000 0.433 118 S N -0.868 114.726 115.700 -0.176 0.000 2.419 118 S HA -0.152 4.319 4.470 0.002 0.000 0.233 118 S C 1.627 176.122 174.600 -0.175 0.000 1.016 118 S CA 0.868 58.981 58.200 -0.145 0.000 0.974 118 S CB -0.241 62.902 63.200 -0.096 0.000 0.786 118 S HN 0.408 nan 8.310 nan 0.000 0.492 119 E N 0.849 120.891 120.200 -0.264 0.000 2.502 119 E HA 0.180 4.532 4.350 0.002 0.000 0.194 119 E C 1.363 177.851 176.600 -0.186 0.000 1.062 119 E CA 0.576 56.826 56.400 -0.251 0.000 0.867 119 E CB -0.047 29.425 29.700 -0.381 0.000 0.888 119 E HN 0.768 nan 8.360 nan 0.000 0.510 120 G N 1.304 109.995 108.800 -0.183 0.000 2.141 120 G HA2 -0.257 3.705 3.960 0.002 0.000 0.231 120 G HA3 -0.257 3.705 3.960 0.002 0.000 0.231 120 G C 0.245 175.021 174.900 -0.208 0.000 0.984 120 G CA 0.044 45.041 45.100 -0.171 0.000 0.660 120 G HN 0.180 nan 8.290 nan 0.000 0.525 121 L N 0.634 121.723 121.223 -0.224 0.000 2.421 121 L HA 0.640 4.981 4.340 0.002 0.000 0.263 121 L C 1.424 178.083 176.870 -0.352 0.000 1.122 121 L CA -0.282 54.398 54.840 -0.267 0.000 0.804 121 L CB 0.986 42.932 42.059 -0.188 0.000 1.150 121 L HN 0.194 nan 8.230 nan 0.000 0.457 122 G N 0.829 109.274 108.800 -0.591 0.000 2.476 122 G HA2 0.490 4.451 3.960 0.002 0.000 0.269 122 G HA3 0.490 4.451 3.960 0.002 0.000 0.269 122 G C -0.882 173.935 174.900 -0.138 0.000 1.195 122 G CA -0.287 44.362 45.100 -0.752 0.000 0.843 122 G HN 0.302 nan 8.290 nan 0.000 0.545 123 V N 2.327 122.303 119.914 0.103 0.000 2.540 123 V HA 0.341 4.462 4.120 0.002 0.000 0.302 123 V C -0.160 176.107 176.094 0.288 0.000 1.035 123 V CA -0.550 61.864 62.300 0.191 0.000 0.873 123 V CB 1.749 33.574 31.823 0.002 0.000 0.992 123 V HN 0.627 nan 8.190 nan 0.000 0.428 124 I N 4.477 125.179 120.570 0.220 0.000 2.291 124 I HA 0.572 4.744 4.170 0.002 0.000 0.290 124 I C 0.539 176.674 176.117 0.030 0.000 1.050 124 I CA -0.112 61.217 61.300 0.049 0.000 1.245 124 I CB 1.218 39.215 38.000 -0.005 0.000 1.405 124 I HN 0.678 nan 8.210 nan 0.000 0.478 125 A N 6.333 129.155 122.820 0.004 0.000 2.260 125 A HA 0.576 4.898 4.320 0.002 0.000 0.314 125 A C -0.446 177.132 177.584 -0.010 0.000 1.257 125 A CA -0.385 51.649 52.037 -0.005 0.000 0.871 125 A CB 0.416 19.401 19.000 -0.023 0.000 1.166 125 A HN 0.762 nan 8.150 nan 0.000 0.522 126 C N 4.332 123.624 119.300 -0.014 0.000 2.341 126 C HA 0.763 5.224 4.460 0.002 0.000 0.338 126 C C 0.285 175.251 174.990 -0.039 0.000 1.257 126 C CA -0.606 58.389 59.018 -0.039 0.000 1.883 126 C CB -0.036 27.664 27.740 -0.068 0.000 2.334 126 C HN 0.743 nan 8.230 nan 0.000 0.524 127 I N 0.499 121.057 120.570 -0.021 0.000 2.969 127 I HA 0.991 5.162 4.170 0.002 0.000 0.307 127 I C -0.314 175.835 176.117 0.054 0.000 1.149 127 I CA -0.451 60.862 61.300 0.023 0.000 1.008 127 I CB 1.683 39.710 38.000 0.044 0.000 1.232 127 I HN 0.868 nan 8.210 nan 0.000 0.435 128 G N 3.569 112.424 108.800 0.092 0.000 2.386 128 G HA2 0.326 4.287 3.960 0.002 0.000 0.302 128 G HA3 0.326 4.287 3.960 0.002 0.000 0.302 128 G C -1.617 173.343 174.900 0.099 0.000 1.629 128 G CA -0.607 44.549 45.100 0.093 0.000 0.917 128 G HN 1.077 nan 8.290 nan 0.000 0.676 129 E N 1.244 121.529 120.200 0.143 0.000 2.250 129 E HA 0.538 4.889 4.350 0.002 0.000 0.269 129 E C -0.454 176.213 176.600 0.112 0.000 1.018 129 E CA -0.427 56.054 56.400 0.135 0.000 0.873 129 E CB 1.770 31.587 29.700 0.194 0.000 1.134 129 E HN 0.470 nan 8.360 nan 0.000 0.403 130 K N 0.946 121.400 120.400 0.090 0.000 2.090 130 K HA 0.169 4.491 4.320 0.002 0.000 0.249 130 K C 1.038 177.795 176.600 0.262 0.000 0.995 130 K CA -0.737 55.614 56.287 0.106 0.000 0.914 130 K CB 0.873 33.347 32.500 -0.043 0.000 1.057 130 K HN 0.284 nan 8.250 nan 0.000 0.462 131 L N 2.239 123.628 121.223 0.276 0.000 2.042 131 L HA -0.241 4.100 4.340 0.002 0.000 0.210 131 L C 1.888 178.776 176.870 0.030 0.000 1.076 131 L CA 2.094 57.012 54.840 0.130 0.000 0.749 131 L CB -0.584 41.511 42.059 0.061 0.000 0.893 131 L HN 0.855 nan 8.230 nan 0.000 0.432 132 D N -1.262 119.156 120.400 0.030 0.000 2.178 132 D HA -0.238 4.403 4.640 0.002 0.000 0.202 132 D C 1.730 178.037 176.300 0.012 0.000 0.974 132 D CA 1.559 55.562 54.000 0.005 0.000 0.841 132 D CB -0.409 40.391 40.800 -0.001 0.000 0.953 132 D HN 0.564 nan 8.370 nan 0.000 0.478 133 E N 0.246 120.467 120.200 0.035 0.000 2.047 133 E HA -0.137 4.214 4.350 0.002 0.000 0.191 133 E C 2.344 178.972 176.600 0.047 0.000 0.987 133 E CA 0.751 57.177 56.400 0.042 0.000 0.799 133 E CB -0.057 29.678 29.700 0.057 0.000 0.752 133 E HN 0.213 nan 8.360 nan 0.000 0.449 134 R N 1.304 121.850 120.500 0.076 0.000 2.083 134 R HA -0.186 4.155 4.340 0.002 0.000 0.237 134 R C 1.913 178.201 176.300 -0.020 0.000 1.137 134 R CA 1.694 57.823 56.100 0.049 0.000 0.951 134 R CB 0.015 30.333 30.300 0.031 0.000 0.851 134 R HN 0.142 nan 8.270 nan 0.000 0.434 135 E N -0.507 119.667 120.200 -0.044 0.000 2.204 135 E HA -0.141 4.210 4.350 0.002 0.000 0.194 135 E C 1.634 178.216 176.600 -0.030 0.000 0.989 135 E CA 0.986 57.354 56.400 -0.054 0.000 0.824 135 E CB 0.020 29.684 29.700 -0.061 0.000 0.756 135 E HN 0.485 nan 8.360 nan 0.000 0.477 136 A N 0.131 122.942 122.820 -0.015 0.000 2.169 136 A HA 0.207 4.529 4.320 0.002 0.000 0.212 136 A C 1.732 179.311 177.584 -0.008 0.000 1.153 136 A CA 0.850 52.881 52.037 -0.009 0.000 0.756 136 A CB -0.188 18.811 19.000 -0.002 0.000 0.813 136 A HN 0.323 nan 8.150 nan 0.000 0.471 137 G N -0.183 108.611 108.800 -0.009 0.000 2.137 137 G HA2 -0.248 3.714 3.960 0.002 0.000 0.237 137 G HA3 -0.248 3.714 3.960 0.002 0.000 0.237 137 G C 0.516 175.408 174.900 -0.014 0.000 1.002 137 G CA 0.370 45.463 45.100 -0.011 0.000 0.702 137 G HN 1.338 nan 8.290 nan 0.000 0.515 138 I N -2.872 117.694 120.570 -0.007 0.000 3.889 138 I HA 0.371 4.542 4.170 0.002 0.000 0.332 138 I C 1.631 177.734 176.117 -0.023 0.000 1.493 138 I CA 0.396 61.687 61.300 -0.016 0.000 1.158 138 I CB -0.090 37.909 38.000 -0.002 0.000 1.117 138 I HN -0.092 nan 8.210 nan 0.000 0.411 139 T N 1.189 115.736 114.554 -0.011 0.000 2.624 139 T HA -0.269 4.082 4.350 0.002 0.000 0.268 139 T C 1.639 176.272 174.700 -0.113 0.000 1.041 139 T CA 2.542 64.644 62.100 0.002 0.000 1.159 139 T CB -0.173 68.724 68.868 0.048 0.000 0.863 139 T HN 0.645 nan 8.240 nan 0.000 0.434 140 E N 0.774 120.836 120.200 -0.230 0.000 2.051 140 E HA -0.187 4.164 4.350 0.002 0.000 0.192 140 E C 2.223 178.513 176.600 -0.517 0.000 0.991 140 E CA 1.184 57.254 56.400 -0.550 0.000 0.799 140 E CB -0.030 29.316 29.700 -0.589 0.000 0.748 140 E HN 0.413 nan 8.360 nan 0.000 0.449 141 K N -0.006 120.256 120.400 -0.231 0.000 2.063 141 K HA -0.152 4.169 4.320 0.002 0.000 0.208 141 K C 2.180 178.768 176.600 -0.020 0.000 1.048 141 K CA 1.520 57.764 56.287 -0.072 0.000 0.928 141 K CB -0.088 32.402 32.500 -0.017 0.000 0.713 141 K HN 0.050 nan 8.250 nan 0.000 0.442 142 V N 1.092 120.989 119.914 -0.028 0.000 2.270 142 V HA -0.221 3.900 4.120 0.002 0.000 0.245 142 V C 2.319 178.426 176.094 0.020 0.000 1.043 142 V CA 1.988 64.298 62.300 0.017 0.000 1.014 142 V CB -0.363 31.482 31.823 0.037 0.000 0.645 142 V HN 0.280 nan 8.190 nan 0.000 0.447 143 V N -3.324 116.585 119.914 -0.009 0.000 2.667 143 V HA -0.104 4.017 4.120 0.002 0.000 0.252 143 V C 2.314 178.438 176.094 0.051 0.000 1.065 143 V CA 1.463 63.774 62.300 0.019 0.000 1.083 143 V CB -0.996 30.833 31.823 0.010 0.000 0.692 143 V HN 0.329 nan 8.190 nan 0.000 0.468 144 F N 1.552 121.393 119.950 -0.182 0.000 2.186 144 F HA 0.068 4.596 4.527 0.002 0.000 0.299 144 F C 2.493 178.127 175.800 -0.277 0.000 1.090 144 F CA 1.703 59.501 58.000 -0.337 0.000 1.307 144 F CB -0.873 38.064 39.000 -0.106 0.000 1.019 144 F HN 0.363 nan 8.300 nan 0.000 0.489 145 E N 0.456 120.704 120.200 0.079 0.000 2.072 145 E HA -0.178 4.174 4.350 0.002 0.000 0.191 145 E C 2.061 178.651 176.600 -0.016 0.000 0.985 145 E CA 1.356 57.785 56.400 0.047 0.000 0.801 145 E CB -0.319 29.420 29.700 0.065 0.000 0.750 145 E HN 0.433 nan 8.360 nan 0.000 0.452 146 Q N -0.608 119.177 119.800 -0.026 0.000 2.084 146 Q HA -0.116 4.225 4.340 0.002 0.000 0.202 146 Q C 2.146 178.083 176.000 -0.106 0.000 0.978 146 Q CA 1.957 57.736 55.803 -0.041 0.000 0.844 146 Q CB -0.171 28.558 28.738 -0.015 0.000 0.898 146 Q HN 0.289 nan 8.270 nan 0.000 0.426 147 T N 1.037 115.457 114.554 -0.223 0.000 2.821 147 T HA -0.153 4.199 4.350 0.002 0.000 0.267 147 T C 1.683 176.124 174.700 -0.431 0.000 1.046 147 T CA 1.290 63.157 62.100 -0.388 0.000 1.139 147 T CB -0.098 68.347 68.868 -0.705 0.000 0.871 147 T HN 0.249 nan 8.240 nan 0.000 0.454 148 K N 0.880 121.035 120.400 -0.408 0.000 2.057 148 K HA -0.092 4.229 4.320 0.002 0.000 0.207 148 K C 2.139 178.776 176.600 0.061 0.000 1.049 148 K CA 1.166 57.432 56.287 -0.035 0.000 0.931 148 K CB -0.263 32.328 32.500 0.152 0.000 0.714 148 K HN 0.147 nan 8.250 nan 0.000 0.440 149 V N 1.497 121.416 119.914 0.008 0.000 2.427 149 V HA -0.230 3.891 4.120 0.002 0.000 0.248 149 V C 2.263 178.359 176.094 0.004 0.000 1.051 149 V CA 1.589 63.900 62.300 0.018 0.000 1.048 149 V CB -0.334 31.491 31.823 0.003 0.000 0.666 149 V HN 0.312 nan 8.190 nan 0.000 0.456 150 I N 0.678 121.237 120.570 -0.018 0.000 2.127 150 I HA -0.266 3.905 4.170 0.002 0.000 0.241 150 I C 2.692 178.798 176.117 -0.018 0.000 1.075 150 I CA 1.699 62.976 61.300 -0.038 0.000 1.334 150 I CB -0.611 37.365 38.000 -0.039 0.000 1.040 150 I HN 0.281 nan 8.210 nan 0.000 0.405 151 A N 0.218 123.118 122.820 0.134 0.000 1.940 151 A HA -0.248 4.073 4.320 0.002 0.000 0.219 151 A C 1.883 179.589 177.584 0.203 0.000 1.176 151 A CA 2.030 54.276 52.037 0.348 0.000 0.631 151 A CB -0.625 18.788 19.000 0.688 0.000 0.814 151 A HN 0.377 nan 8.150 nan 0.000 0.446 152 D N 0.098 120.584 120.400 0.144 0.000 2.309 152 D HA -0.080 4.561 4.640 0.002 0.000 0.212 152 D C 0.773 177.087 176.300 0.023 0.000 0.968 152 D CA 0.814 54.868 54.000 0.091 0.000 0.882 152 D CB -0.186 40.657 40.800 0.073 0.000 0.918 152 D HN 0.465 nan 8.370 nan 0.000 0.503 153 N N -0.107 118.577 118.700 -0.026 0.000 2.234 153 N HA 0.058 4.799 4.740 0.002 0.000 0.227 153 N C -0.685 174.731 175.510 -0.157 0.000 1.151 153 N CA 0.033 53.037 53.050 -0.077 0.000 0.865 153 N CB 2.215 40.655 38.487 -0.078 0.000 1.066 153 N HN -0.063 nan 8.380 nan 0.000 0.515 154 V N 1.208 120.993 119.914 -0.215 0.000 2.409 154 V HA 0.254 4.375 4.120 0.002 0.000 0.291 154 V C 0.723 176.659 176.094 -0.263 0.000 1.020 154 V CA -0.407 61.645 62.300 -0.413 0.000 0.848 154 V CB 2.145 33.352 31.823 -1.027 0.000 0.990 154 V HN -0.036 nan 8.190 nan 0.000 0.430 155 K N 1.861 122.142 120.400 -0.198 0.000 2.355 155 K HA 0.224 4.546 4.320 0.002 0.000 0.198 155 K C -0.144 176.419 176.600 -0.061 0.000 1.039 155 K CA 0.102 56.339 56.287 -0.083 0.000 1.075 155 K CB 0.531 32.994 32.500 -0.061 0.000 0.870 155 K HN 0.624 nan 8.250 nan 0.000 0.540 156 D N -0.995 119.322 120.400 -0.139 0.000 2.323 156 D HA 0.086 4.727 4.640 0.002 0.000 0.242 156 D C -0.515 175.734 176.300 -0.086 0.000 1.347 156 D CA -0.534 53.434 54.000 -0.054 0.000 0.988 156 D CB 0.159 40.922 40.800 -0.060 0.000 1.314 156 D HN -0.056 nan 8.370 nan 0.000 0.564 157 W N 2.091 123.387 121.300 -0.007 0.000 2.699 157 W HA -0.063 4.598 4.660 0.002 0.000 0.249 157 W C 2.401 178.922 176.519 0.003 0.000 1.280 157 W CA 0.850 58.196 57.345 0.002 0.000 1.345 157 W CB 0.072 29.539 29.460 0.011 0.000 1.128 157 W HN 0.476 nan 8.180 nan 0.000 0.642 158 S N 0.045 115.847 115.700 0.170 0.000 2.469 158 S HA -0.123 4.349 4.470 0.002 0.000 0.238 158 S C 1.398 176.038 174.600 0.067 0.000 0.998 158 S CA 0.869 59.137 58.200 0.113 0.000 0.957 158 S CB -0.242 62.999 63.200 0.068 0.000 0.764 158 S HN 0.257 nan 8.310 nan 0.000 0.514 159 K N 0.958 121.356 120.400 -0.003 0.000 2.399 159 K HA 0.359 4.681 4.320 0.002 0.000 0.204 159 K C -0.616 175.956 176.600 -0.046 0.000 1.023 159 K CA -0.017 56.207 56.287 -0.104 0.000 1.127 159 K CB 0.957 33.337 32.500 -0.200 0.000 0.856 159 K HN 0.272 nan 8.250 nan 0.000 0.514 160 V N 1.466 121.416 119.914 0.060 0.000 2.628 160 V HA 0.361 4.482 4.120 0.002 0.000 0.306 160 V C -0.296 175.892 176.094 0.157 0.000 1.045 160 V CA -0.952 61.400 62.300 0.087 0.000 0.905 160 V CB 2.351 34.115 31.823 -0.098 0.000 0.997 160 V HN -0.204 nan 8.190 nan 0.000 0.436 161 V N 5.048 125.001 119.914 0.065 0.000 2.531 161 V HA 0.426 4.547 4.120 0.002 0.000 0.301 161 V C -0.539 175.511 176.094 -0.073 0.000 1.034 161 V CA -0.655 61.560 62.300 -0.141 0.000 0.865 161 V CB 1.963 33.400 31.823 -0.643 0.000 0.995 161 V HN 0.617 nan 8.190 nan 0.000 0.424 162 L N 4.647 125.855 121.223 -0.024 0.000 2.292 162 L HA 0.775 5.116 4.340 0.002 0.000 0.284 162 L C 0.189 177.023 176.870 -0.060 0.000 1.065 162 L CA 0.020 54.858 54.840 -0.005 0.000 0.806 162 L CB 1.190 43.272 42.059 0.039 0.000 1.175 162 L HN 0.819 nan 8.230 nan 0.000 0.431 163 A N 5.763 128.559 122.820 -0.041 0.000 2.285 163 A HA 0.332 4.653 4.320 0.002 0.000 0.310 163 A C -1.340 176.241 177.584 -0.004 0.000 1.266 163 A CA -0.528 51.490 52.037 -0.032 0.000 0.832 163 A CB 0.384 19.360 19.000 -0.039 0.000 1.163 163 A HN 0.622 nan 8.150 nan 0.000 0.499 164 Y N 2.433 122.663 120.300 -0.117 0.000 2.452 164 Y HA 0.423 4.974 4.550 0.002 0.000 0.348 164 Y C -0.180 175.641 175.900 -0.131 0.000 0.985 164 Y CA -0.512 57.534 58.100 -0.090 0.000 1.214 164 Y CB 0.611 39.038 38.460 -0.054 0.000 1.136 164 Y HN 0.659 nan 8.280 nan 0.000 0.523 165 E N 9.061 128.873 120.200 -0.646 0.000 2.331 165 E HA 0.243 4.594 4.350 0.002 0.000 0.243 165 E C -2.775 173.339 176.600 -0.809 0.000 0.925 165 E CA -2.277 53.668 56.400 -0.759 0.000 0.760 165 E CB 1.169 30.566 29.700 -0.504 0.000 1.254 165 E HN 0.462 nan 8.360 nan 0.000 0.419 166 P HA -0.033 nan 4.420 nan 0.000 0.267 166 P C 1.049 177.854 177.300 -0.825 0.000 1.205 166 P CA -0.049 62.455 63.100 -0.992 0.000 0.765 166 P CB 1.223 32.048 31.700 -1.458 0.000 0.828 167 V N 3.978 123.603 119.914 -0.482 0.000 2.490 167 V HA -0.180 3.941 4.120 0.002 0.000 0.250 167 V C 2.131 178.124 176.094 -0.169 0.000 1.061 167 V CA 1.652 63.798 62.300 -0.256 0.000 1.064 167 V CB -1.350 30.392 31.823 -0.134 0.000 0.670 167 V HN 0.708 nan 8.190 nan 0.000 0.461 168 W N 0.596 121.874 121.300 -0.037 0.000 2.538 168 W HA 0.098 4.759 4.660 0.002 0.000 0.254 168 W C 1.728 178.249 176.519 0.003 0.000 1.249 168 W CA 0.765 58.102 57.345 -0.014 0.000 1.253 168 W CB -0.707 28.754 29.460 0.000 0.000 1.130 168 W HN 0.320 nan 8.180 nan 0.000 0.618 169 A N 0.806 123.461 122.820 -0.275 0.000 2.308 169 A HA 0.280 4.601 4.320 0.002 0.000 0.217 169 A C 0.703 178.221 177.584 -0.110 0.000 1.216 169 A CA -0.225 51.714 52.037 -0.163 0.000 0.864 169 A CB -0.441 18.304 19.000 -0.426 0.000 0.902 169 A HN 0.192 nan 8.150 nan 0.000 0.499 170 I N 0.384 120.883 120.570 -0.119 0.000 2.301 170 I HA 0.392 4.563 4.170 0.002 0.000 0.292 170 I C 1.438 177.555 176.117 0.000 0.000 1.046 170 I CA 0.564 61.821 61.300 -0.071 0.000 1.282 170 I CB 0.709 38.659 38.000 -0.083 0.000 1.409 170 I HN 0.377 nan 8.210 nan 0.000 0.484 171 G N 4.178 112.988 108.800 0.017 0.000 2.184 171 G HA2 -0.346 3.615 3.960 0.002 0.000 0.264 171 G HA3 -0.346 3.615 3.960 0.002 0.000 0.264 171 G C 0.830 175.755 174.900 0.041 0.000 0.975 171 G CA 0.840 45.959 45.100 0.033 0.000 0.642 171 G HN 0.680 nan 8.290 nan 0.000 0.536 172 T N -2.755 111.831 114.554 0.053 0.000 3.037 172 T HA 0.437 4.789 4.350 0.002 0.000 0.251 172 T C 2.489 177.233 174.700 0.074 0.000 1.079 172 T CA 1.576 63.719 62.100 0.071 0.000 1.067 172 T CB 0.410 69.344 68.868 0.109 0.000 0.948 172 T HN 2.116 nan 8.240 nan 0.000 0.496 173 G N 1.828 110.670 108.800 0.071 0.000 2.184 173 G HA2 -0.320 3.641 3.960 0.002 0.000 0.264 173 G HA3 -0.320 3.641 3.960 0.002 0.000 0.264 173 G C 0.204 175.166 174.900 0.105 0.000 0.975 173 G CA 0.407 45.551 45.100 0.073 0.000 0.642 173 G HN 0.705 nan 8.290 nan 0.000 0.536 174 K N 2.116 122.606 120.400 0.150 0.000 2.333 174 K HA 0.377 4.698 4.320 0.002 0.000 0.241 174 K C 0.415 177.193 176.600 0.296 0.000 1.193 174 K CA 0.020 56.442 56.287 0.224 0.000 1.142 174 K CB -0.409 32.264 32.500 0.288 0.000 1.731 174 K HN 0.234 nan 8.250 nan 0.000 0.344 175 T N 1.730 116.411 114.554 0.213 0.000 2.934 175 T HA 0.023 4.374 4.350 0.002 0.000 0.306 175 T C 0.437 175.306 174.700 0.281 0.000 1.042 175 T CA -0.260 61.976 62.100 0.227 0.000 1.145 175 T CB 0.922 69.877 68.868 0.144 0.000 0.982 175 T HN 0.542 nan 8.240 nan 0.000 0.544 176 A N 3.976 126.969 122.820 0.289 0.000 2.561 176 A HA 0.387 4.708 4.320 0.002 0.000 0.234 176 A C 1.208 178.830 177.584 0.063 0.000 1.055 176 A CA -0.338 51.863 52.037 0.273 0.000 0.756 176 A CB -0.307 18.777 19.000 0.139 0.000 0.986 176 A HN 0.984 nan 8.150 nan 0.000 0.505 177 T N 0.908 115.524 114.554 0.103 0.000 2.856 177 T HA 0.278 4.629 4.350 0.002 0.000 0.306 177 T C -1.728 172.954 174.700 -0.030 0.000 1.062 177 T CA -0.700 61.419 62.100 0.031 0.000 1.083 177 T CB 0.291 69.185 68.868 0.044 0.000 0.984 177 T HN 0.382 nan 8.240 nan 0.000 0.542 178 P HA -0.161 nan 4.420 nan 0.000 0.216 178 P C 1.853 179.132 177.300 -0.036 0.000 1.153 178 P CA 0.882 63.949 63.100 -0.055 0.000 0.858 178 P CB 0.008 31.694 31.700 -0.023 0.000 0.789 179 Q N -0.026 119.773 119.800 -0.003 0.000 2.124 179 Q HA -0.218 4.123 4.340 0.002 0.000 0.202 179 Q C 2.117 178.138 176.000 0.036 0.000 0.977 179 Q CA 1.763 57.574 55.803 0.013 0.000 0.850 179 Q CB -0.416 28.332 28.738 0.018 0.000 0.901 179 Q HN 0.370 nan 8.270 nan 0.000 0.429 180 Q N -0.437 119.402 119.800 0.065 0.000 2.084 180 Q HA -0.112 4.229 4.340 0.002 0.000 0.202 180 Q C 2.057 178.153 176.000 0.160 0.000 0.978 180 Q CA 1.506 57.392 55.803 0.139 0.000 0.844 180 Q CB -0.140 28.737 28.738 0.231 0.000 0.898 180 Q HN 0.443 nan 8.270 nan 0.000 0.426 181 A N 0.767 123.629 122.820 0.070 0.000 1.873 181 A HA -0.267 4.055 4.320 0.002 0.000 0.215 181 A C 2.048 179.626 177.584 -0.010 0.000 1.186 181 A CA 1.688 53.754 52.037 0.048 0.000 0.616 181 A CB -0.633 18.188 19.000 -0.299 0.000 0.823 181 A HN 0.288 nan 8.150 nan 0.000 0.442 182 Q N 0.337 120.100 119.800 -0.060 0.000 2.096 182 Q HA -0.237 4.105 4.340 0.002 0.000 0.204 182 Q C 1.911 177.943 176.000 0.054 0.000 0.982 182 Q CA 2.517 58.307 55.803 -0.023 0.000 0.850 182 Q CB -0.456 28.272 28.738 -0.017 0.000 0.901 182 Q HN 0.764 nan 8.270 nan 0.000 0.422 183 E N -1.124 119.110 120.200 0.057 0.000 2.058 183 E HA -0.172 4.179 4.350 0.002 0.000 0.194 183 E C 1.824 178.456 176.600 0.054 0.000 0.997 183 E CA 1.698 58.132 56.400 0.057 0.000 0.801 183 E CB -0.030 29.703 29.700 0.054 0.000 0.746 183 E HN 0.308 nan 8.360 nan 0.000 0.450 184 V N 1.036 120.973 119.914 0.039 0.000 2.307 184 V HA -0.240 3.881 4.120 0.002 0.000 0.245 184 V C 2.254 178.340 176.094 -0.013 0.000 1.045 184 V CA 2.060 64.301 62.300 -0.098 0.000 1.024 184 V CB -0.754 30.787 31.823 -0.470 0.000 0.651 184 V HN 0.424 nan 8.190 nan 0.000 0.449 185 H N -0.541 118.487 119.070 -0.070 0.000 2.352 185 H HA -0.175 4.382 4.556 0.002 0.000 0.299 185 H C 2.501 177.843 175.328 0.022 0.000 1.097 185 H CA 1.631 57.678 56.048 -0.002 0.000 1.311 185 H CB 0.133 29.926 29.762 0.051 0.000 1.377 185 H HN 0.401 nan 8.280 nan 0.000 0.504 186 E N 1.771 122.065 120.200 0.158 0.000 2.077 186 E HA -0.157 4.195 4.350 0.002 0.000 0.193 186 E C 1.902 178.569 176.600 0.112 0.000 0.989 186 E CA 1.045 57.509 56.400 0.106 0.000 0.800 186 E CB 0.090 29.838 29.700 0.081 0.000 0.746 186 E HN 0.454 nan 8.360 nan 0.000 0.452 187 K N 0.085 120.567 120.400 0.136 0.000 2.057 187 K HA -0.066 4.255 4.320 0.002 0.000 0.206 187 K C 2.440 179.233 176.600 0.322 0.000 1.050 187 K CA 0.962 57.396 56.287 0.246 0.000 0.935 187 K CB -0.111 32.527 32.500 0.229 0.000 0.715 187 K HN 0.147 nan 8.250 nan 0.000 0.439 188 L N 0.419 121.769 121.223 0.212 0.000 2.083 188 L HA -0.155 4.186 4.340 0.002 0.000 0.209 188 L C 2.681 179.598 176.870 0.079 0.000 1.083 188 L CA 1.127 56.046 54.840 0.132 0.000 0.752 188 L CB -0.315 41.733 42.059 -0.020 0.000 0.899 188 L HN 0.159 nan 8.230 nan 0.000 0.433 189 R N 0.129 120.660 120.500 0.052 0.000 2.092 189 R HA -0.116 4.225 4.340 0.002 0.000 0.231 189 R C 2.276 178.576 176.300 0.000 0.000 1.119 189 R CA 1.261 57.367 56.100 0.010 0.000 0.970 189 R CB -0.392 29.918 30.300 0.016 0.000 0.864 189 R HN 0.388 nan 8.270 nan 0.000 0.440 190 G N -0.327 108.494 108.800 0.036 0.000 2.422 190 G HA2 -0.305 3.656 3.960 0.002 0.000 0.218 190 G HA3 -0.305 3.656 3.960 0.002 0.000 0.218 190 G C 1.137 175.999 174.900 -0.063 0.000 1.146 190 G CA 0.543 45.645 45.100 0.003 0.000 0.769 190 G HN 0.541 nan 8.290 nan 0.000 0.547 191 W N 1.031 122.172 121.300 -0.265 0.000 2.358 191 W HA 0.026 4.687 4.660 0.002 0.000 0.303 191 W C 2.326 178.649 176.519 -0.327 0.000 1.208 191 W CA 1.058 58.130 57.345 -0.454 0.000 1.274 191 W CB -0.159 28.817 29.460 -0.807 0.000 1.138 191 W HN 0.112 nan 8.180 nan 0.000 0.515 192 L N 0.641 121.889 121.223 0.043 0.000 2.083 192 L HA -0.235 4.106 4.340 0.002 0.000 0.209 192 L C 2.578 179.272 176.870 -0.293 0.000 1.083 192 L CA 1.716 56.465 54.840 -0.152 0.000 0.752 192 L CB -0.885 41.040 42.059 -0.224 0.000 0.899 192 L HN -0.022 nan 8.230 nan 0.000 0.433 193 K N -0.328 119.936 120.400 -0.227 0.000 2.057 193 K HA -0.118 4.203 4.320 0.002 0.000 0.206 193 K C 2.227 178.679 176.600 -0.247 0.000 1.050 193 K CA 1.499 57.665 56.287 -0.201 0.000 0.935 193 K CB 0.111 32.532 32.500 -0.132 0.000 0.715 193 K HN 0.131 nan 8.250 nan 0.000 0.439 194 S N 0.725 116.234 115.700 -0.318 0.000 2.387 194 S HA -0.036 4.435 4.470 0.002 0.000 0.226 194 S C 1.232 175.570 174.600 -0.436 0.000 1.026 194 S CA 1.373 59.368 58.200 -0.342 0.000 0.972 194 S CB -0.142 62.840 63.200 -0.363 0.000 0.814 194 S HN 0.424 nan 8.310 nan 0.000 0.477 195 N N -0.479 117.822 118.700 -0.665 0.000 2.294 195 N HA 0.194 4.936 4.740 0.002 0.000 0.186 195 N C 0.915 176.150 175.510 -0.457 0.000 1.107 195 N CA 0.165 52.767 53.050 -0.747 0.000 0.884 195 N CB 0.723 38.252 38.487 -1.598 0.000 1.030 195 N HN 0.111 nan 8.380 nan 0.000 0.482 196 V N -1.259 118.432 119.914 -0.372 0.000 3.671 196 V HA 0.380 4.501 4.120 0.002 0.000 0.202 196 V C 0.146 176.134 176.094 -0.177 0.000 1.188 196 V CA 0.400 62.570 62.300 -0.217 0.000 1.325 196 V CB 0.526 32.199 31.823 -0.250 0.000 1.470 196 V HN 0.250 nan 8.190 nan 0.000 0.520 197 S N -1.279 114.299 115.700 -0.203 0.000 2.611 197 S HA 0.278 4.750 4.470 0.002 0.000 0.270 197 S C -0.374 174.138 174.600 -0.146 0.000 1.131 197 S CA -0.283 57.829 58.200 -0.146 0.000 0.826 197 S CB 1.314 64.455 63.200 -0.098 0.000 1.095 197 S HN 0.160 nan 8.310 nan 0.000 0.461 198 D N 1.572 121.908 120.400 -0.107 0.000 2.116 198 D HA -0.018 4.623 4.640 0.002 0.000 0.193 198 D C 2.250 178.500 176.300 -0.083 0.000 0.998 198 D CA 2.379 56.326 54.000 -0.088 0.000 0.836 198 D CB -0.673 40.090 40.800 -0.062 0.000 0.951 198 D HN 0.753 nan 8.370 nan 0.000 0.449 199 A N 0.248 123.026 122.820 -0.070 0.000 1.902 199 A HA -0.135 4.186 4.320 0.002 0.000 0.217 199 A C 2.495 180.037 177.584 -0.070 0.000 1.181 199 A CA 1.306 53.313 52.037 -0.050 0.000 0.623 199 A CB -0.769 18.214 19.000 -0.029 0.000 0.818 199 A HN 0.156 nan 8.150 nan 0.000 0.443 200 V N -0.142 119.700 119.914 -0.121 0.000 2.343 200 V HA -0.234 3.888 4.120 0.002 0.000 0.247 200 V C 3.063 179.016 176.094 -0.235 0.000 1.051 200 V CA 1.862 64.036 62.300 -0.209 0.000 1.036 200 V CB -1.202 30.377 31.823 -0.408 0.000 0.654 200 V HN 0.618 nan 8.190 nan 0.000 0.451 201 A N 0.067 122.760 122.820 -0.212 0.000 1.908 201 A HA -0.316 4.005 4.320 0.002 0.000 0.218 201 A C 2.183 179.711 177.584 -0.093 0.000 1.181 201 A CA 2.357 54.296 52.037 -0.163 0.000 0.627 201 A CB -0.503 18.417 19.000 -0.134 0.000 0.818 201 A HN 0.610 nan 8.150 nan 0.000 0.445 202 Q N 0.531 120.290 119.800 -0.067 0.000 2.245 202 Q HA -0.059 4.282 4.340 0.002 0.000 0.201 202 Q C 1.842 177.836 176.000 -0.010 0.000 0.955 202 Q CA 2.259 58.044 55.803 -0.030 0.000 0.870 202 Q CB -0.406 28.319 28.738 -0.023 0.000 0.945 202 Q HN 0.641 nan 8.270 nan 0.000 0.461 203 S N -1.928 113.764 115.700 -0.013 0.000 2.503 203 S HA 0.174 4.646 4.470 0.002 0.000 0.215 203 S C 0.462 175.083 174.600 0.036 0.000 1.003 203 S CA -0.109 58.103 58.200 0.021 0.000 0.910 203 S CB -0.117 63.103 63.200 0.033 0.000 0.790 203 S HN 0.182 nan 8.310 nan 0.000 0.514 204 T N 3.804 118.363 114.554 0.008 0.000 2.761 204 T HA 0.390 4.741 4.350 0.002 0.000 0.296 204 T C -0.139 174.574 174.700 0.022 0.000 0.934 204 T CA -0.288 61.834 62.100 0.037 0.000 1.091 204 T CB 0.478 69.334 68.868 -0.020 0.000 0.896 204 T HN 0.191 nan 8.240 nan 0.000 0.515 205 R N 2.838 123.348 120.500 0.017 0.000 2.401 205 R HA 0.317 4.659 4.340 0.002 0.000 0.299 205 R C -0.097 176.177 176.300 -0.044 0.000 1.064 205 R CA 0.079 56.167 56.100 -0.020 0.000 1.000 205 R CB -0.046 30.198 30.300 -0.093 0.000 0.973 205 R HN 0.595 nan 8.270 nan 0.000 0.438 206 I N 5.769 126.334 120.570 -0.009 0.000 2.354 206 I HA 0.323 4.494 4.170 0.002 0.000 0.286 206 I C 0.207 176.364 176.117 0.066 0.000 1.007 206 I CA -0.723 60.547 61.300 -0.051 0.000 1.167 206 I CB 0.718 38.640 38.000 -0.130 0.000 1.320 206 I HN 0.528 nan 8.210 nan 0.000 0.458 207 I N 3.143 123.736 120.570 0.037 0.000 2.577 207 I HA 0.517 4.688 4.170 0.002 0.000 0.305 207 I C -1.122 175.186 176.117 0.319 0.000 0.986 207 I CA -0.823 60.561 61.300 0.140 0.000 1.189 207 I CB 1.735 39.745 38.000 0.016 0.000 1.355 207 I HN 0.457 nan 8.210 nan 0.000 0.476 208 Y N 3.155 123.629 120.300 0.291 0.000 2.342 208 Y HA 0.778 5.329 4.550 0.002 0.000 0.334 208 Y C -0.075 175.991 175.900 0.277 0.000 1.067 208 Y CA -0.423 57.893 58.100 0.359 0.000 1.128 208 Y CB 1.656 40.312 38.460 0.327 0.000 1.200 208 Y HN 0.841 nan 8.280 nan 0.000 0.464 209 G N 1.523 109.759 108.800 -0.939 0.000 2.563 209 G HA2 0.562 4.523 3.960 0.002 0.000 0.302 209 G HA3 0.562 4.523 3.960 0.002 0.000 0.302 209 G C -0.733 173.516 174.900 -1.085 0.000 1.301 209 G CA -0.757 43.908 45.100 -0.724 0.000 0.965 209 G HN 1.445 nan 8.290 nan 0.000 0.480 210 G N -0.398 108.093 108.800 -0.516 0.000 2.594 210 G HA2 0.390 4.351 3.960 0.002 0.000 0.422 210 G HA3 0.390 4.351 3.960 0.002 0.000 0.422 210 G C 0.270 175.154 174.900 -0.027 0.000 1.190 210 G CA 0.172 45.090 45.100 -0.304 0.000 1.234 210 G HN 1.827 nan 8.290 nan 0.000 0.584 211 S N -1.751 113.948 115.700 -0.001 0.000 3.631 211 S HA -0.211 4.260 4.470 0.002 0.000 0.366 211 S C 0.934 175.581 174.600 0.077 0.000 0.993 211 S CA 0.721 58.952 58.200 0.051 0.000 1.167 211 S CB -1.177 62.066 63.200 0.072 0.000 0.909 211 S HN 1.748 nan 8.310 nan 0.000 0.478 212 V N 2.308 122.252 119.914 0.050 0.000 2.521 212 V HA 0.460 4.581 4.120 0.002 0.000 0.286 212 V C 1.068 177.121 176.094 -0.069 0.000 1.034 212 V CA 0.664 62.941 62.300 -0.038 0.000 1.045 212 V CB 0.989 32.707 31.823 -0.174 0.000 0.974 212 V HN 0.727 nan 8.190 nan 0.000 0.480 213 T N 1.400 115.903 114.554 -0.085 0.000 2.907 213 T HA 0.561 4.913 4.350 0.002 0.000 0.290 213 T C 1.261 175.916 174.700 -0.075 0.000 1.066 213 T CA -0.043 62.026 62.100 -0.051 0.000 1.012 213 T CB 1.697 70.557 68.868 -0.013 0.000 1.184 213 T HN 0.608 nan 8.240 nan 0.000 0.522 214 G N 0.110 108.887 108.800 -0.038 0.000 2.442 214 G HA2 -0.026 3.936 3.960 0.002 0.000 0.219 214 G HA3 -0.026 3.936 3.960 0.002 0.000 0.219 214 G C 1.602 176.487 174.900 -0.025 0.000 1.141 214 G CA 0.884 45.966 45.100 -0.031 0.000 0.763 214 G HN 1.159 nan 8.290 nan 0.000 0.554 215 A N 0.261 123.072 122.820 -0.016 0.000 2.014 215 A HA 0.114 4.435 4.320 0.002 0.000 0.218 215 A C 2.477 180.057 177.584 -0.007 0.000 1.163 215 A CA 2.344 54.377 52.037 -0.007 0.000 0.652 215 A CB -0.427 18.573 19.000 0.001 0.000 0.808 215 A HN 0.540 nan 8.150 nan 0.000 0.449 216 T N -4.031 110.510 114.554 -0.020 0.000 3.001 216 T HA -0.036 4.315 4.350 0.002 0.000 0.251 216 T C 1.799 176.488 174.700 -0.018 0.000 1.040 216 T CA 0.789 62.881 62.100 -0.014 0.000 0.985 216 T CB -1.147 67.717 68.868 -0.008 0.000 1.011 216 T HN 0.711 nan 8.240 nan 0.000 0.509 217 C N 1.813 121.073 119.300 -0.067 0.000 2.435 217 C HA 0.217 4.678 4.460 0.002 0.000 0.279 217 C C 2.475 177.572 174.990 0.178 0.000 1.321 217 C CA 0.158 59.129 59.018 -0.078 0.000 1.752 217 C CB -1.031 26.563 27.740 -0.244 0.000 1.959 217 C HN 0.410 nan 8.230 nan 0.000 0.500 218 K N 0.788 121.246 120.400 0.096 0.000 2.057 218 K HA -0.090 4.231 4.320 0.002 0.000 0.206 218 K C 2.253 178.906 176.600 0.088 0.000 1.050 218 K CA 1.470 57.811 56.287 0.090 0.000 0.935 218 K CB -0.260 32.263 32.500 0.037 0.000 0.715 218 K HN 0.493 nan 8.250 nan 0.000 0.439 219 E N 1.087 121.327 120.200 0.067 0.000 2.106 219 E HA -0.110 4.242 4.350 0.002 0.000 0.192 219 E C 2.146 178.785 176.600 0.065 0.000 0.984 219 E CA 0.769 57.198 56.400 0.047 0.000 0.806 219 E CB -0.121 29.594 29.700 0.026 0.000 0.750 219 E HN 0.267 nan 8.360 nan 0.000 0.458 220 L N 0.319 121.616 121.223 0.123 0.000 2.027 220 L HA -0.128 4.213 4.340 0.002 0.000 0.206 220 L C 2.405 179.377 176.870 0.171 0.000 1.074 220 L CA 1.201 56.133 54.840 0.154 0.000 0.745 220 L CB -0.380 41.862 42.059 0.305 0.000 0.898 220 L HN 0.045 nan 8.230 nan 0.000 0.433 221 A N -1.304 121.690 122.820 0.291 0.000 2.121 221 A HA -0.125 4.196 4.320 0.002 0.000 0.218 221 A C 2.371 179.981 177.584 0.044 0.000 1.154 221 A CA 1.534 53.675 52.037 0.173 0.000 0.679 221 A CB -0.372 18.778 19.000 0.250 0.000 0.795 221 A HN 0.372 nan 8.150 nan 0.000 0.458 222 S N 0.133 115.855 115.700 0.036 0.000 2.481 222 S HA -0.012 4.459 4.470 0.002 0.000 0.231 222 S C 0.707 175.307 174.600 -0.001 0.000 0.996 222 S CA 0.251 58.452 58.200 0.002 0.000 0.942 222 S CB -0.120 63.083 63.200 0.005 0.000 0.768 222 S HN 0.580 nan 8.310 nan 0.000 0.520 223 Q N 1.394 121.193 119.800 -0.002 0.000 2.332 223 Q HA 0.158 4.499 4.340 0.002 0.000 0.263 223 Q C -1.789 174.209 176.000 -0.004 0.000 0.979 223 Q CA -1.934 53.860 55.803 -0.016 0.000 0.885 223 Q CB 0.120 28.828 28.738 -0.051 0.000 1.218 223 Q HN 0.110 nan 8.270 nan 0.000 0.405 224 P HA -0.101 nan 4.420 nan 0.000 0.220 224 P C 0.058 177.382 177.300 0.039 0.000 1.148 224 P CA 1.281 64.393 63.100 0.020 0.000 0.803 224 P CB 0.464 32.175 31.700 0.019 0.000 0.782 225 D N -1.349 119.079 120.400 0.047 0.000 2.395 225 D HA 0.101 4.742 4.640 0.002 0.000 0.213 225 D C -0.161 176.242 176.300 0.171 0.000 1.110 225 D CA 0.121 54.182 54.000 0.102 0.000 0.835 225 D CB 1.073 41.947 40.800 0.123 0.000 0.965 225 D HN 0.018 nan 8.370 nan 0.000 0.505 226 V N 2.181 122.125 119.914 0.050 0.000 2.364 226 V HA 0.086 4.207 4.120 0.002 0.000 0.272 226 V C 0.565 176.704 176.094 0.075 0.000 1.036 226 V CA -0.205 62.102 62.300 0.012 0.000 0.880 226 V CB 1.779 33.482 31.823 -0.200 0.000 0.991 226 V HN -0.039 nan 8.190 nan 0.000 0.460 227 D N 3.836 124.297 120.400 0.101 0.000 2.402 227 D HA 0.413 5.054 4.640 0.002 0.000 0.216 227 D C 0.835 177.070 176.300 -0.108 0.000 1.128 227 D CA 0.933 54.990 54.000 0.096 0.000 0.833 227 D CB 1.339 42.187 40.800 0.080 0.000 0.971 227 D HN 0.795 nan 8.370 nan 0.000 0.503 228 G N -0.012 108.556 108.800 -0.386 0.000 2.302 228 G HA2 0.183 4.144 3.960 0.002 0.000 0.264 228 G HA3 0.183 4.144 3.960 0.002 0.000 0.264 228 G C -1.690 172.683 174.900 -0.879 0.000 1.335 228 G CA -1.067 43.444 45.100 -0.982 0.000 0.982 228 G HN 0.062 nan 8.290 nan 0.000 0.473 229 F N -0.913 119.012 119.950 -0.042 0.000 2.601 229 F HA 0.704 5.233 4.527 0.002 0.000 0.309 229 F C -0.418 175.429 175.800 0.079 0.000 1.089 229 F CA -0.896 57.148 58.000 0.073 0.000 0.940 229 F CB 2.374 41.430 39.000 0.093 0.000 1.273 229 F HN 0.459 nan 8.300 nan 0.000 0.450 230 L N 3.645 125.024 121.223 0.260 0.000 2.295 230 L HA 0.661 5.002 4.340 0.002 0.000 0.281 230 L C -1.051 175.910 176.870 0.153 0.000 1.018 230 L CA -0.583 54.361 54.840 0.174 0.000 0.841 230 L CB 0.987 43.101 42.059 0.091 0.000 1.218 230 L HN 0.382 nan 8.230 nan 0.000 0.424 231 V N 5.457 125.493 119.914 0.203 0.000 2.481 231 V HA 0.674 4.795 4.120 0.002 0.000 0.286 231 V C 0.864 177.031 176.094 0.122 0.000 1.042 231 V CA 0.136 62.544 62.300 0.181 0.000 0.928 231 V CB 0.862 32.884 31.823 0.332 0.000 0.986 231 V HN 0.854 nan 8.190 nan 0.000 0.462 232 G N 2.909 111.759 108.800 0.084 0.000 2.992 232 G HA2 0.302 4.263 3.960 0.002 0.000 0.195 232 G HA3 0.302 4.263 3.960 0.002 0.000 0.195 232 G C 1.382 176.316 174.900 0.057 0.000 2.032 232 G CA 0.498 45.640 45.100 0.070 0.000 0.831 232 G HN 0.899 nan 8.290 nan 0.000 0.647 233 G N 0.794 109.618 108.800 0.041 0.000 2.469 233 G HA2 0.024 3.985 3.960 0.002 0.000 0.220 233 G HA3 0.024 3.985 3.960 0.002 0.000 0.220 233 G C 1.908 176.816 174.900 0.013 0.000 1.136 233 G CA 1.798 46.911 45.100 0.021 0.000 0.759 233 G HN 0.826 nan 8.290 nan 0.000 0.562 234 A N 1.019 123.864 122.820 0.042 0.000 2.119 234 A HA 0.108 4.429 4.320 0.002 0.000 0.217 234 A C 2.606 180.245 177.584 0.091 0.000 1.153 234 A CA 1.958 54.034 52.037 0.065 0.000 0.692 234 A CB -0.479 18.571 19.000 0.082 0.000 0.799 234 A HN 0.726 nan 8.150 nan 0.000 0.458 235 S N -0.258 115.462 115.700 0.033 0.000 2.474 235 S HA 0.006 4.477 4.470 0.002 0.000 0.235 235 S C 1.480 175.885 174.600 -0.325 0.000 0.997 235 S CA 1.065 59.132 58.200 -0.222 0.000 0.949 235 S CB -0.517 62.555 63.200 -0.214 0.000 0.766 235 S HN 0.475 nan 8.310 nan 0.000 0.517 236 L N 0.081 121.167 121.223 -0.228 0.000 2.558 236 L HA 0.295 4.636 4.340 0.002 0.000 0.225 236 L C 0.673 177.414 176.870 -0.216 0.000 1.128 236 L CA 0.313 54.955 54.840 -0.330 0.000 0.868 236 L CB -0.122 41.793 42.059 -0.241 0.000 1.006 236 L HN 0.188 nan 8.230 nan 0.000 0.454 237 K N -0.622 119.719 120.400 -0.100 0.000 2.281 237 K HA 0.342 4.663 4.320 0.002 0.000 0.242 237 K C -1.861 174.753 176.600 0.024 0.000 0.971 237 K CA -1.923 54.340 56.287 -0.040 0.000 0.834 237 K CB 1.408 33.901 32.500 -0.012 0.000 1.181 237 K HN -0.418 nan 8.250 nan 0.000 0.435 238 P HA -0.273 nan 4.420 nan 0.000 0.218 238 P C 0.841 178.186 177.300 0.075 0.000 1.146 238 P CA 1.425 64.553 63.100 0.046 0.000 0.820 238 P CB 0.127 31.838 31.700 0.019 0.000 0.778 239 E N -1.478 118.763 120.200 0.069 0.000 2.409 239 E HA -0.194 4.158 4.350 0.002 0.000 0.198 239 E C 1.647 178.311 176.600 0.107 0.000 1.024 239 E CA 0.262 56.701 56.400 0.064 0.000 0.861 239 E CB -1.045 28.678 29.700 0.039 0.000 0.788 239 E HN 0.169 nan 8.360 nan 0.000 0.521 240 F N 1.774 121.725 119.950 0.000 0.000 2.161 240 F HA -0.191 4.338 4.527 0.002 0.000 0.300 240 F C 1.931 177.752 175.800 0.036 0.000 1.089 240 F CA 1.247 59.259 58.000 0.021 0.000 1.282 240 F CB -0.162 38.860 39.000 0.036 0.000 1.010 240 F HN -0.096 nan 8.300 nan 0.000 0.485 241 V N 0.257 120.188 119.914 0.029 0.000 2.407 241 V HA -0.292 3.829 4.120 0.002 0.000 0.248 241 V C 2.121 178.173 176.094 -0.071 0.000 1.055 241 V CA 2.092 64.360 62.300 -0.053 0.000 1.049 241 V CB -0.741 31.097 31.823 0.025 0.000 0.662 241 V HN 0.254 nan 8.190 nan 0.000 0.455 242 D N 0.231 120.612 120.400 -0.032 0.000 2.123 242 D HA -0.155 4.486 4.640 0.002 0.000 0.196 242 D C 2.036 178.315 176.300 -0.035 0.000 0.992 242 D CA 1.496 55.482 54.000 -0.024 0.000 0.833 242 D CB -0.177 40.618 40.800 -0.009 0.000 0.954 242 D HN 0.424 nan 8.370 nan 0.000 0.455 243 I N 0.599 121.118 120.570 -0.085 0.000 2.315 243 I HA -0.180 3.991 4.170 0.002 0.000 0.248 243 I C 2.400 178.518 176.117 0.001 0.000 1.117 243 I CA 0.482 61.737 61.300 -0.075 0.000 1.404 243 I CB -0.085 37.822 38.000 -0.156 0.000 1.071 243 I HN -0.064 nan 8.210 nan 0.000 0.419 244 I N 0.986 121.446 120.570 -0.183 0.000 2.264 244 I HA -0.293 3.878 4.170 0.002 0.000 0.248 244 I C 1.257 177.428 176.117 0.090 0.000 1.111 244 I CA 1.323 62.564 61.300 -0.098 0.000 1.382 244 I CB -0.380 37.484 38.000 -0.226 0.000 1.060 244 I HN 0.316 nan 8.210 nan 0.000 0.418 245 N N 1.110 119.831 118.700 0.034 0.000 2.346 245 N HA 0.157 4.899 4.740 0.002 0.000 0.225 245 N C 1.423 176.947 175.510 0.023 0.000 1.144 245 N CA 0.391 53.455 53.050 0.024 0.000 0.837 245 N CB 0.616 39.102 38.487 -0.002 0.000 1.069 245 N HN 0.260 nan 8.380 nan 0.000 0.487 246 A N 1.042 123.925 122.820 0.105 0.000 2.019 246 A HA -0.120 4.201 4.320 0.002 0.000 0.219 246 A C 2.013 179.562 177.584 -0.058 0.000 1.164 246 A CA 1.149 53.252 52.037 0.110 0.000 0.644 246 A CB -0.014 19.244 19.000 0.430 0.000 0.805 246 A HN 0.177 nan 8.150 nan 0.000 0.449 247 K N -0.387 119.858 120.400 -0.257 0.000 2.426 247 K HA 0.060 4.381 4.320 0.002 0.000 0.193 247 K C 0.219 176.726 176.600 -0.155 0.000 1.028 247 K CA 0.048 56.160 56.287 -0.292 0.000 1.047 247 K CB 0.121 32.309 32.500 -0.520 0.000 0.821 247 K HN 0.481 nan 8.250 nan 0.000 0.513 248 Q N 0.000 119.740 119.800 -0.100 0.000 2.315 248 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 248 Q CA 0.000 55.767 55.803 -0.060 0.000 1.022 248 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481