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 1akb_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSWWSHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLNC DATA SEQUENCE VRKAEAMIAA KKXMDKEYLP IAGLADFTRA SAELALGENS EAFKSGRYVT DATA SEQUENCE VQGISGTGSL RVGANFLQRF FKFSXXRDXX VYLPKPSWGN HTPIFRDAGL DATA SEQUENCE XQLQAYRYYD PKTCSLDFTG AMEDISKIPE KSIILLHACA HNPTGVDPRQ DATA SEQUENCE EQWKELASVV KKRNLLAYFD MAYQGFASGD INRDAWALRH FIEQGIDVVL DATA SEQUENCE SQSYAHNMGL YGERAGAFTV ICRDAEEAKR VESQLKILIR PMYSNPPMNG DATA SEQUENCE ARIASLILNT PELRKEWLVE VKGMADRIIS MRTQLVSNLK KEGSSHNWQH DATA SEQUENCE ITDQIGMFCF TGLKPEQVER LTKEFSIYMT KDGRISVAGV ASSNVGYLAH DATA SEQUENCE AIHQXVTK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.488 174.600 -0.186 0.000 1.055 3 S CA 0.000 58.144 58.200 -0.094 0.000 1.107 3 S CB 0.000 63.153 63.200 -0.079 0.000 0.593 4 S N 2.317 117.900 115.700 -0.194 0.000 2.677 4 S HA 0.530 5.000 4.470 0.000 0.000 0.290 4 S C 0.722 175.088 174.600 -0.389 0.000 1.124 4 S CA -0.864 57.115 58.200 -0.367 0.000 1.017 4 S CB 0.211 63.278 63.200 -0.221 0.000 1.215 4 S HN 0.833 nan 8.310 nan 0.000 0.524 5 W N -0.040 121.011 121.300 -0.415 0.000 2.381 5 W HA 0.008 4.669 4.660 0.000 0.000 0.301 5 W C 0.828 176.883 176.519 -0.774 0.000 1.205 5 W CA 0.192 57.032 57.345 -0.841 0.000 1.285 5 W CB -0.174 28.316 29.460 -1.617 0.000 1.133 5 W HN 0.651 nan 8.180 nan 0.000 0.521 6 W N 0.369 121.835 121.300 0.278 0.000 2.764 6 W HA 0.234 4.894 4.660 0.000 0.000 0.427 6 W C 1.953 178.455 176.519 -0.028 0.000 0.896 6 W CA 0.148 57.515 57.345 0.037 0.000 2.307 6 W CB -0.684 28.787 29.460 0.019 0.000 1.192 6 W HN -0.227 nan 8.180 nan 0.000 0.731 7 S N -0.242 115.576 115.700 0.196 0.000 2.423 7 S HA -0.280 4.191 4.470 0.000 0.000 0.231 7 S C 1.458 176.146 174.600 0.147 0.000 1.014 7 S CA 1.712 59.997 58.200 0.141 0.000 0.965 7 S CB -0.766 62.490 63.200 0.093 0.000 0.785 7 S HN 0.654 nan 8.310 nan 0.000 0.495 8 H N -0.110 119.029 119.070 0.115 0.000 2.551 8 H HA 0.476 5.032 4.556 0.000 0.000 0.266 8 H C 0.197 175.599 175.328 0.123 0.000 0.964 8 H CA 0.014 56.123 56.048 0.102 0.000 1.180 8 H CB -0.408 29.408 29.762 0.089 0.000 1.408 8 H HN 0.210 nan 8.280 nan 0.000 0.563 9 V N 2.741 122.485 119.914 -0.284 0.000 2.479 9 V HA 0.008 4.129 4.120 0.000 0.000 0.281 9 V C 0.277 176.353 176.094 -0.030 0.000 1.031 9 V CA -0.004 62.205 62.300 -0.153 0.000 1.038 9 V CB 0.613 32.360 31.823 -0.127 0.000 0.981 9 V HN 0.485 nan 8.190 nan 0.000 0.478 10 E N 3.266 123.464 120.200 -0.002 0.000 2.280 10 E HA 0.401 4.751 4.350 0.000 0.000 0.264 10 E C -0.209 176.391 176.600 -0.000 0.000 1.064 10 E CA -1.059 55.347 56.400 0.011 0.000 0.900 10 E CB 0.980 30.695 29.700 0.024 0.000 1.123 10 E HN 0.574 nan 8.360 nan 0.000 0.418 11 M N 1.839 121.442 119.600 0.005 0.000 2.227 11 M HA 0.184 4.664 4.480 0.000 0.000 0.349 11 M C -0.157 176.143 176.300 -0.000 0.000 1.443 11 M CA 0.237 55.537 55.300 0.000 0.000 1.110 11 M CB 0.254 32.857 32.600 0.005 0.000 1.773 11 M HN 0.481 nan 8.290 nan 0.000 0.463 12 G N 5.734 114.529 108.800 -0.007 0.000 2.462 12 G HA2 0.726 4.687 3.960 0.000 0.000 0.319 12 G HA3 0.726 4.687 3.960 0.000 0.000 0.319 12 G C -2.613 172.284 174.900 -0.005 0.000 1.171 12 G CA -1.112 43.984 45.100 -0.007 0.000 0.920 12 G HN 0.654 nan 8.290 nan 0.000 0.499 13 P HA 0.421 nan 4.420 nan 0.000 0.278 13 P C -2.533 174.767 177.300 -0.001 0.000 1.258 13 P CA -1.177 61.924 63.100 0.001 0.000 0.811 13 P CB 0.384 32.085 31.700 0.002 0.000 1.063 14 P HA 0.222 nan 4.420 nan 0.000 0.275 14 P C -0.598 176.706 177.300 0.007 0.000 1.228 14 P CA -0.143 62.964 63.100 0.011 0.000 0.786 14 P CB 0.089 31.803 31.700 0.025 0.000 0.927 15 D N 2.379 122.781 120.400 0.003 0.000 2.493 15 D HA -0.006 4.634 4.640 0.000 0.000 0.240 15 D C -1.327 174.979 176.300 0.009 0.000 1.142 15 D CA -1.018 52.978 54.000 -0.007 0.000 0.872 15 D CB 0.423 41.219 40.800 -0.007 0.000 1.173 15 D HN 0.175 nan 8.370 nan 0.000 0.467 16 P HA -0.119 nan 4.420 nan 0.000 0.220 16 P C 0.621 177.944 177.300 0.038 0.000 1.144 16 P CA 1.208 64.315 63.100 0.012 0.000 0.800 16 P CB 0.193 31.885 31.700 -0.013 0.000 0.772 17 I N -3.015 117.583 120.570 0.046 0.000 3.345 17 I HA -0.020 4.150 4.170 0.000 0.000 0.258 17 I C 1.799 177.969 176.117 0.089 0.000 1.134 17 I CA 0.085 61.438 61.300 0.088 0.000 1.457 17 I CB -0.593 37.492 38.000 0.142 0.000 1.425 17 I HN -0.230 nan 8.210 nan 0.000 0.461 18 L N 1.519 122.789 121.223 0.078 0.000 2.131 18 L HA -0.072 4.268 4.340 0.000 0.000 0.210 18 L C 2.463 179.367 176.870 0.057 0.000 1.092 18 L CA 1.966 56.846 54.840 0.068 0.000 0.759 18 L CB -1.452 40.643 42.059 0.060 0.000 0.903 18 L HN 0.271 nan 8.230 nan 0.000 0.435 19 G N -1.547 107.285 108.800 0.053 0.000 2.448 19 G HA2 -0.163 3.797 3.960 0.000 0.000 0.219 19 G HA3 -0.163 3.797 3.960 0.000 0.000 0.219 19 G C 1.633 176.583 174.900 0.083 0.000 1.127 19 G CA 0.923 46.057 45.100 0.056 0.000 0.766 19 G HN 0.301 nan 8.290 nan 0.000 0.552 20 V N 0.997 120.971 119.914 0.100 0.000 2.343 20 V HA -0.180 3.940 4.120 0.000 0.000 0.247 20 V C 3.099 179.262 176.094 0.116 0.000 1.051 20 V CA 2.296 64.683 62.300 0.146 0.000 1.036 20 V CB -0.926 30.988 31.823 0.153 0.000 0.654 20 V HN 0.371 nan 8.190 nan 0.000 0.451 21 T N -0.347 114.248 114.554 0.069 0.000 2.867 21 T HA -0.172 4.178 4.350 0.000 0.000 0.268 21 T C 1.776 176.536 174.700 0.100 0.000 1.057 21 T CA 1.510 63.649 62.100 0.065 0.000 1.136 21 T CB -0.211 68.673 68.868 0.027 0.000 0.874 21 T HN 0.623 nan 8.240 nan 0.000 0.466 22 E N 1.278 121.517 120.200 0.066 0.000 2.077 22 E HA -0.059 4.291 4.350 0.000 0.000 0.193 22 E C 2.560 179.173 176.600 0.020 0.000 0.989 22 E CA 1.052 57.478 56.400 0.042 0.000 0.800 22 E CB -0.220 29.500 29.700 0.034 0.000 0.746 22 E HN 0.480 nan 8.360 nan 0.000 0.452 23 A N 0.957 123.800 122.820 0.038 0.000 1.930 23 A HA -0.165 4.155 4.320 0.000 0.000 0.217 23 A C 1.980 179.445 177.584 -0.199 0.000 1.175 23 A CA 1.000 53.054 52.037 0.029 0.000 0.627 23 A CB -0.673 18.442 19.000 0.191 0.000 0.815 23 A HN 0.373 nan 8.150 nan 0.000 0.443 24 F N 0.661 120.295 119.950 -0.526 0.000 2.146 24 F HA -0.103 4.425 4.527 0.000 0.000 0.298 24 F C 2.024 177.575 175.800 -0.415 0.000 1.096 24 F CA 2.035 59.502 58.000 -0.887 0.000 1.275 24 F CB -0.188 38.423 39.000 -0.648 0.000 1.008 24 F HN 0.094 nan 8.300 nan 0.000 0.480 25 K N 0.158 120.417 120.400 -0.234 0.000 2.113 25 K HA -0.183 4.137 4.320 0.000 0.000 0.208 25 K C 2.192 178.624 176.600 -0.281 0.000 1.047 25 K CA 1.772 57.915 56.287 -0.240 0.000 0.928 25 K CB -0.181 32.297 32.500 -0.038 0.000 0.716 25 K HN 0.286 nan 8.250 nan 0.000 0.446 26 R N 0.729 121.101 120.500 -0.213 0.000 2.189 26 R HA -0.035 4.306 4.340 0.000 0.000 0.218 26 R C 0.518 176.728 176.300 -0.150 0.000 1.074 26 R CA 0.331 56.344 56.100 -0.144 0.000 0.991 26 R CB -0.151 30.105 30.300 -0.073 0.000 0.883 26 R HN 0.223 nan 8.270 nan 0.000 0.457 27 D N 0.663 120.933 120.400 -0.217 0.000 2.424 27 D HA -0.056 4.584 4.640 0.000 0.000 0.244 27 D C 0.867 177.079 176.300 -0.146 0.000 1.134 27 D CA 0.535 54.459 54.000 -0.126 0.000 0.881 27 D CB 1.426 42.187 40.800 -0.065 0.000 1.191 27 D HN 0.129 nan 8.370 nan 0.000 0.445 28 T N 0.523 115.034 114.554 -0.071 0.000 3.086 28 T HA 0.006 4.356 4.350 0.000 0.000 0.250 28 T C 0.827 175.496 174.700 -0.051 0.000 1.074 28 T CA -0.596 61.462 62.100 -0.069 0.000 0.988 28 T CB -0.072 68.770 68.868 -0.044 0.000 0.988 28 T HN 0.205 nan 8.240 nan 0.000 0.530 29 N N 2.958 121.642 118.700 -0.026 0.000 2.434 29 N HA 0.021 4.761 4.740 0.000 0.000 0.268 29 N C 1.381 176.877 175.510 -0.024 0.000 1.256 29 N CA 0.503 53.553 53.050 0.001 0.000 0.914 29 N CB 1.210 39.735 38.487 0.063 0.000 1.088 29 N HN 0.472 nan 8.380 nan 0.000 0.478 30 S N 3.201 118.880 115.700 -0.034 0.000 2.507 30 S HA -0.065 4.406 4.470 0.000 0.000 0.235 30 S C 0.873 175.438 174.600 -0.058 0.000 0.988 30 S CA 0.872 59.044 58.200 -0.047 0.000 0.944 30 S CB -0.050 63.123 63.200 -0.045 0.000 0.762 30 S HN 0.630 nan 8.310 nan 0.000 0.526 31 K N 1.554 121.908 120.400 -0.076 0.000 2.372 31 K HA 0.144 4.465 4.320 0.000 0.000 0.200 31 K C 0.259 176.847 176.600 -0.019 0.000 1.022 31 K CA -0.233 55.943 56.287 -0.184 0.000 1.125 31 K CB 0.216 32.438 32.500 -0.465 0.000 0.855 31 K HN 0.624 nan 8.250 nan 0.000 0.524 32 K N 1.207 121.672 120.400 0.108 0.000 2.469 32 K HA 0.097 4.417 4.320 0.000 0.000 0.274 32 K C -0.369 176.479 176.600 0.414 0.000 0.983 32 K CA 0.433 56.897 56.287 0.294 0.000 0.974 32 K CB 0.506 33.104 32.500 0.162 0.000 0.913 32 K HN -0.091 nan 8.250 nan 0.000 0.493 33 M N 2.522 122.441 119.600 0.533 0.000 2.326 33 M HA 0.170 4.650 4.480 0.000 0.000 0.292 33 M C -0.957 175.478 176.300 0.224 0.000 1.081 33 M CA -0.412 55.098 55.300 0.350 0.000 0.919 33 M CB 2.307 35.052 32.600 0.241 0.000 1.634 33 M HN 0.752 nan 8.290 nan 0.000 0.451 34 N N 4.177 122.686 118.700 -0.318 0.000 2.645 34 N HA 0.365 5.105 4.740 0.000 0.000 0.233 34 N C -0.552 174.805 175.510 -0.255 0.000 1.058 34 N CA -0.213 52.428 53.050 -0.682 0.000 0.942 34 N CB 0.604 38.067 38.487 -1.708 0.000 1.210 34 N HN 0.714 nan 8.380 nan 0.000 0.512 35 L N 2.660 123.853 121.223 -0.050 0.000 2.928 35 L HA 0.343 4.683 4.340 0.000 0.000 0.246 35 L C 1.627 178.543 176.870 0.078 0.000 1.239 35 L CA -0.391 54.460 54.840 0.018 0.000 1.035 35 L CB 0.334 42.424 42.059 0.051 0.000 1.360 35 L HN 0.554 nan 8.230 nan 0.000 0.529 36 G N 0.316 109.147 108.800 0.051 0.000 2.648 36 G HA2 -0.030 3.930 3.960 0.000 0.000 0.217 36 G HA3 -0.030 3.930 3.960 0.000 0.000 0.217 36 G C 0.541 175.531 174.900 0.150 0.000 1.386 36 G CA 0.081 45.242 45.100 0.102 0.000 0.920 36 G HN 0.003 nan 8.290 nan 0.000 0.540 37 V N 1.483 121.466 119.914 0.115 0.000 2.999 37 V HA 0.487 4.607 4.120 0.000 0.000 0.307 37 V C 1.087 177.317 176.094 0.227 0.000 1.084 37 V CA 0.241 62.652 62.300 0.185 0.000 1.155 37 V CB 1.018 32.912 31.823 0.117 0.000 0.975 37 V HN 0.524 nan 8.190 nan 0.000 0.490 38 G N 5.443 114.464 108.800 0.370 0.000 2.741 38 G HA2 0.594 4.554 3.960 0.000 0.000 0.301 38 G HA3 0.594 4.554 3.960 0.000 0.000 0.301 38 G C -0.170 174.880 174.900 0.250 0.000 0.834 38 G CA 0.306 45.534 45.100 0.214 0.000 1.683 38 G HN 1.438 nan 8.290 nan 0.000 0.506 39 A N 2.719 125.581 122.820 0.070 0.000 2.359 39 A HA 0.605 4.925 4.320 0.000 0.000 0.303 39 A C -0.985 176.631 177.584 0.053 0.000 1.066 39 A CA -0.803 51.221 52.037 -0.022 0.000 0.730 39 A CB 1.167 19.942 19.000 -0.375 0.000 1.211 39 A HN 0.657 nan 8.150 nan 0.000 0.439 40 Y N 3.000 123.384 120.300 0.139 0.000 2.411 40 Y HA 0.454 5.004 4.550 0.000 0.000 0.333 40 Y C 0.354 176.309 175.900 0.093 0.000 1.186 40 Y CA 0.567 58.744 58.100 0.128 0.000 1.381 40 Y CB 0.535 39.156 38.460 0.269 0.000 1.273 40 Y HN 0.623 nan 8.280 nan 0.000 0.546 41 R N 4.147 124.237 120.500 -0.684 0.000 2.750 41 R HA 0.218 4.558 4.340 0.000 0.000 0.281 41 R C -0.825 174.947 176.300 -0.880 0.000 0.972 41 R CA -0.908 54.889 56.100 -0.505 0.000 0.912 41 R CB 1.357 31.475 30.300 -0.303 0.000 1.187 41 R HN 0.884 nan 8.270 nan 0.000 0.464 42 D N -0.694 119.479 120.400 -0.378 0.000 2.433 42 D HA -0.019 4.621 4.640 0.000 0.000 0.255 42 D C 0.316 176.480 176.300 -0.226 0.000 1.226 42 D CA -0.377 53.439 54.000 -0.306 0.000 1.015 42 D CB 0.491 41.221 40.800 -0.116 0.000 1.091 42 D HN 0.405 nan 8.370 nan 0.000 0.527 43 D N -1.733 118.582 120.400 -0.143 0.000 2.392 43 D HA -0.060 4.580 4.640 0.000 0.000 0.228 43 D C 0.493 176.757 176.300 -0.060 0.000 1.003 43 D CA 0.532 54.477 54.000 -0.091 0.000 0.917 43 D CB -0.032 40.735 40.800 -0.056 0.000 0.890 43 D HN 0.227 nan 8.370 nan 0.000 0.532 44 N N -0.593 118.076 118.700 -0.050 0.000 2.254 44 N HA 0.117 4.857 4.740 0.000 0.000 0.190 44 N C 0.840 176.331 175.510 -0.032 0.000 1.107 44 N CA 0.713 53.748 53.050 -0.026 0.000 0.869 44 N CB 1.073 39.558 38.487 -0.003 0.000 0.983 44 N HN 0.151 nan 8.380 nan 0.000 0.487 45 G N 1.393 110.155 108.800 -0.064 0.000 2.289 45 G HA2 -0.263 3.697 3.960 0.000 0.000 0.280 45 G HA3 -0.263 3.697 3.960 0.000 0.000 0.280 45 G C -0.139 174.734 174.900 -0.045 0.000 1.089 45 G CA 0.201 45.257 45.100 -0.074 0.000 0.939 45 G HN 0.242 nan 8.290 nan 0.000 0.499 46 K N -0.142 120.237 120.400 -0.036 0.000 2.385 46 K HA 0.689 5.009 4.320 0.000 0.000 0.248 46 K C -2.481 174.146 176.600 0.045 0.000 0.955 46 K CA -2.327 53.967 56.287 0.012 0.000 0.816 46 K CB 2.062 34.587 32.500 0.040 0.000 1.250 46 K HN -0.043 nan 8.250 nan 0.000 0.434 47 P HA -0.084 nan 4.420 nan 0.000 0.262 47 P C -1.542 175.889 177.300 0.219 0.000 1.182 47 P CA 0.286 63.446 63.100 0.100 0.000 0.761 47 P CB 0.120 31.852 31.700 0.053 0.000 0.795 48 Y N 3.970 124.365 120.300 0.157 0.000 2.326 48 Y HA 0.444 4.994 4.550 0.001 0.000 0.331 48 Y C -1.088 174.945 175.900 0.222 0.000 0.962 48 Y CA -0.973 57.252 58.100 0.208 0.000 1.167 48 Y CB 1.241 39.891 38.460 0.318 0.000 1.148 48 Y HN 0.048 nan 8.280 nan 0.000 0.463 49 V N 7.832 127.607 119.914 -0.232 0.000 2.350 49 V HA 0.222 4.342 4.120 0.000 0.000 0.276 49 V C -0.142 175.629 176.094 -0.539 0.000 1.028 49 V CA -0.817 61.340 62.300 -0.239 0.000 0.860 49 V CB 0.546 32.310 31.823 -0.098 0.000 0.990 49 V HN 0.616 nan 8.190 nan 0.000 0.453 50 L N 4.516 125.471 121.223 -0.447 0.000 2.499 50 L HA 0.121 4.461 4.340 0.000 0.000 0.281 50 L C 1.868 178.627 176.870 -0.185 0.000 1.234 50 L CA 0.737 55.352 54.840 -0.375 0.000 0.839 50 L CB -0.177 41.853 42.059 -0.048 0.000 1.104 50 L HN 0.538 nan 8.230 nan 0.000 0.500 51 N N 0.895 119.539 118.700 -0.093 0.000 2.043 51 N HA -0.188 4.552 4.740 0.000 0.000 0.193 51 N C 1.812 177.320 175.510 -0.004 0.000 1.037 51 N CA 1.944 54.985 53.050 -0.016 0.000 0.851 51 N CB -0.192 38.325 38.487 0.049 0.000 1.027 51 N HN 0.941 nan 8.380 nan 0.000 0.422 52 C N -0.272 119.044 119.300 0.027 0.000 2.422 52 C HA 0.046 4.506 4.460 0.000 0.000 0.279 52 C C 2.762 177.737 174.990 -0.026 0.000 1.305 52 C CA -0.023 59.007 59.018 0.021 0.000 1.757 52 C CB -1.261 26.525 27.740 0.077 0.000 1.962 52 C HN 0.105 nan 8.230 nan 0.000 0.499 53 V N 1.520 121.407 119.914 -0.044 0.000 2.270 53 V HA -0.151 3.969 4.120 0.000 0.000 0.245 53 V C 3.127 179.186 176.094 -0.059 0.000 1.043 53 V CA 2.021 64.279 62.300 -0.069 0.000 1.014 53 V CB -0.718 31.061 31.823 -0.075 0.000 0.645 53 V HN 0.419 nan 8.190 nan 0.000 0.447 54 R N 0.675 121.143 120.500 -0.054 0.000 2.103 54 R HA -0.174 4.167 4.340 0.000 0.000 0.242 54 R C 2.228 178.509 176.300 -0.031 0.000 1.142 54 R CA 1.605 57.681 56.100 -0.041 0.000 0.960 54 R CB -0.675 29.603 30.300 -0.036 0.000 0.858 54 R HN 0.555 nan 8.270 nan 0.000 0.439 55 K N -0.023 120.362 120.400 -0.025 0.000 2.097 55 K HA 0.021 4.341 4.320 0.000 0.000 0.205 55 K C 2.169 178.752 176.600 -0.029 0.000 1.050 55 K CA 1.162 57.438 56.287 -0.020 0.000 0.938 55 K CB -0.174 32.320 32.500 -0.009 0.000 0.718 55 K HN 0.118 nan 8.250 nan 0.000 0.442 56 A N 2.072 124.868 122.820 -0.041 0.000 1.865 56 A HA -0.258 4.062 4.320 0.000 0.000 0.217 56 A C 1.989 179.543 177.584 -0.051 0.000 1.191 56 A CA 1.713 53.718 52.037 -0.054 0.000 0.623 56 A CB -0.520 18.433 19.000 -0.079 0.000 0.826 56 A HN 0.301 nan 8.150 nan 0.000 0.444 57 E N -0.481 119.688 120.200 -0.051 0.000 2.070 57 E HA -0.205 4.145 4.350 0.000 0.000 0.197 57 E C 2.338 178.917 176.600 -0.035 0.000 1.004 57 E CA 1.121 57.494 56.400 -0.045 0.000 0.805 57 E CB -0.326 29.349 29.700 -0.041 0.000 0.744 57 E HN 0.635 nan 8.360 nan 0.000 0.451 58 A N 1.094 123.896 122.820 -0.029 0.000 1.933 58 A HA -0.201 4.119 4.320 0.000 0.000 0.218 58 A C 2.171 179.742 177.584 -0.022 0.000 1.175 58 A CA 1.543 53.567 52.037 -0.022 0.000 0.628 58 A CB -0.480 18.510 19.000 -0.017 0.000 0.814 58 A HN 0.156 nan 8.150 nan 0.000 0.444 59 M N -0.764 118.821 119.600 -0.024 0.000 2.132 59 M HA -0.061 4.419 4.480 0.000 0.000 0.263 59 M C 2.080 178.365 176.300 -0.025 0.000 1.065 59 M CA 1.419 56.706 55.300 -0.023 0.000 1.122 59 M CB -0.627 31.959 32.600 -0.024 0.000 1.365 59 M HN 0.347 nan 8.290 nan 0.000 0.411 60 I N 0.641 121.192 120.570 -0.031 0.000 2.208 60 I HA -0.267 3.903 4.170 0.000 0.000 0.245 60 I C 2.828 178.928 176.117 -0.029 0.000 1.097 60 I CA 1.295 62.575 61.300 -0.034 0.000 1.363 60 I CB -0.602 37.372 38.000 -0.043 0.000 1.051 60 I HN 0.270 nan 8.210 nan 0.000 0.413 61 A N 0.788 123.592 122.820 -0.027 0.000 1.845 61 A HA -0.168 4.152 4.320 0.000 0.000 0.215 61 A C 2.580 180.152 177.584 -0.019 0.000 1.195 61 A CA 1.880 53.903 52.037 -0.023 0.000 0.616 61 A CB -1.059 17.928 19.000 -0.021 0.000 0.832 61 A HN 0.412 nan 8.150 nan 0.000 0.443 62 A N -0.313 122.496 122.820 -0.017 0.000 1.917 62 A HA -0.227 4.093 4.320 0.000 0.000 0.219 62 A C 2.082 179.658 177.584 -0.014 0.000 1.182 62 A CA 1.997 54.026 52.037 -0.014 0.000 0.633 62 A CB -0.492 18.500 19.000 -0.013 0.000 0.819 62 A HN 0.538 nan 8.150 nan 0.000 0.448 63 K N -0.962 119.428 120.400 -0.016 0.000 2.365 63 K HA -0.046 4.274 4.320 0.000 0.000 0.199 63 K C -0.130 176.460 176.600 -0.017 0.000 1.045 63 K CA 0.432 56.709 56.287 -0.016 0.000 0.962 63 K CB -0.035 32.454 32.500 -0.017 0.000 0.759 63 K HN 0.281 nan 8.250 nan 0.000 0.469 67 D N 1.271 121.654 120.400 -0.027 0.000 2.380 67 D HA 0.268 4.908 4.640 0.000 0.000 0.254 67 D C -0.266 176.011 176.300 -0.038 0.000 1.288 67 D CA -0.072 53.908 54.000 -0.033 0.000 1.008 67 D CB 0.759 41.539 40.800 -0.033 0.000 1.099 67 D HN 0.615 nan 8.370 nan 0.000 0.537 68 K N -0.917 119.453 120.400 -0.049 0.000 2.676 68 K HA 0.123 4.443 4.320 0.000 0.000 0.205 68 K C -0.451 176.101 176.600 -0.080 0.000 1.084 68 K CA -0.500 55.753 56.287 -0.055 0.000 1.057 68 K CB 0.721 33.185 32.500 -0.060 0.000 0.791 68 K HN 0.335 nan 8.250 nan 0.000 0.484 69 E N 0.533 120.689 120.200 -0.072 0.000 2.408 69 E HA 0.011 4.361 4.350 0.000 0.000 0.259 69 E C -0.077 176.513 176.600 -0.016 0.000 1.110 69 E CA 0.098 56.438 56.400 -0.099 0.000 0.929 69 E CB 0.301 29.971 29.700 -0.050 0.000 0.971 69 E HN 0.005 nan 8.360 nan 0.000 0.438 70 Y N 0.588 120.888 120.300 0.000 0.000 2.702 70 Y HA -0.067 4.483 4.550 0.000 0.000 0.336 70 Y C 0.770 176.674 175.900 0.006 0.000 1.235 70 Y CA 0.160 58.264 58.100 0.006 0.000 1.492 70 Y CB -0.053 38.413 38.460 0.010 0.000 1.308 70 Y HN 0.284 nan 8.280 nan 0.000 0.589 71 L N 5.391 126.729 121.223 0.192 0.000 2.399 71 L HA 0.491 4.831 4.340 0.000 0.000 0.265 71 L C -1.953 174.966 176.870 0.082 0.000 1.089 71 L CA -2.360 52.541 54.840 0.103 0.000 0.802 71 L CB 0.295 42.399 42.059 0.074 0.000 1.180 71 L HN 0.467 nan 8.230 nan 0.000 0.454 72 P HA 0.105 nan 4.420 nan 0.000 0.269 72 P C 1.142 178.460 177.300 0.029 0.000 1.211 72 P CA 0.059 63.180 63.100 0.035 0.000 0.781 72 P CB 0.494 32.214 31.700 0.035 0.000 0.877 73 I N 0.692 121.263 120.570 0.001 0.000 2.248 73 I HA -0.304 3.867 4.170 0.000 0.000 0.248 73 I C 1.966 178.105 176.117 0.036 0.000 1.107 73 I CA 2.025 63.321 61.300 -0.008 0.000 1.373 73 I CB -0.563 37.411 38.000 -0.042 0.000 1.055 73 I HN 0.360 nan 8.210 nan 0.000 0.418 74 A N 0.281 123.129 122.820 0.046 0.000 2.238 74 A HA 0.422 4.742 4.320 0.000 0.000 0.208 74 A C 1.169 178.824 177.584 0.118 0.000 1.177 74 A CA 0.799 52.882 52.037 0.077 0.000 0.804 74 A CB -0.618 18.412 19.000 0.050 0.000 0.823 74 A HN 0.564 nan 8.150 nan 0.000 0.482 75 G N -1.568 107.298 108.800 0.109 0.000 2.498 75 G HA2 0.152 4.112 3.960 0.000 0.000 0.651 75 G HA3 0.152 4.112 3.960 0.000 0.000 0.651 75 G C -0.652 174.315 174.900 0.112 0.000 1.284 75 G CA -0.389 44.785 45.100 0.124 0.000 0.950 75 G HN 1.095 nan 8.290 nan 0.000 0.511 76 L N 1.338 122.633 121.223 0.120 0.000 2.418 76 L HA 0.660 5.001 4.340 0.000 0.000 0.274 76 L C 1.929 178.890 176.870 0.152 0.000 1.135 76 L CA 1.339 56.244 54.840 0.108 0.000 0.870 76 L CB 0.645 42.746 42.059 0.069 0.000 1.154 76 L HN 1.819 nan 8.230 nan 0.000 0.462 77 A N 3.470 126.349 122.820 0.098 0.000 1.917 77 A HA -0.198 4.122 4.320 0.000 0.000 0.219 77 A C 1.750 179.389 177.584 0.091 0.000 1.182 77 A CA 1.955 54.043 52.037 0.084 0.000 0.633 77 A CB -0.615 18.414 19.000 0.049 0.000 0.819 77 A HN 0.878 nan 8.150 nan 0.000 0.448 78 D N -1.532 118.921 120.400 0.088 0.000 2.144 78 D HA -0.102 4.538 4.640 0.000 0.000 0.199 78 D C 1.545 177.895 176.300 0.084 0.000 0.984 78 D CA 1.233 55.278 54.000 0.074 0.000 0.834 78 D CB -0.313 40.522 40.800 0.057 0.000 0.955 78 D HN 0.504 nan 8.370 nan 0.000 0.465 79 F N 0.686 120.620 119.950 -0.026 0.000 2.163 79 F HA -0.121 4.406 4.527 0.001 0.000 0.297 79 F C 2.354 178.152 175.800 -0.003 0.000 1.094 79 F CA 1.234 59.197 58.000 -0.061 0.000 1.290 79 F CB -0.588 38.359 39.000 -0.088 0.000 1.017 79 F HN -0.173 nan 8.300 nan 0.000 0.483 80 T N 0.637 115.177 114.554 -0.024 0.000 2.708 80 T HA -0.183 4.167 4.350 0.000 0.000 0.266 80 T C 2.234 176.930 174.700 -0.007 0.000 1.037 80 T CA 1.656 63.730 62.100 -0.045 0.000 1.146 80 T CB -0.290 68.658 68.868 0.133 0.000 0.865 80 T HN 0.268 nan 8.240 nan 0.000 0.435 81 R N 0.277 120.818 120.500 0.070 0.000 2.075 81 R HA 0.016 4.357 4.340 0.000 0.000 0.232 81 R C 2.511 178.874 176.300 0.105 0.000 1.126 81 R CA 1.382 57.591 56.100 0.181 0.000 0.963 81 R CB -0.437 29.966 30.300 0.172 0.000 0.858 81 R HN 0.365 nan 8.270 nan 0.000 0.435 82 A N -0.001 122.800 122.820 -0.031 0.000 1.972 82 A HA -0.096 4.224 4.320 0.000 0.000 0.219 82 A C 2.137 179.615 177.584 -0.177 0.000 1.169 82 A CA 1.741 53.716 52.037 -0.103 0.000 0.635 82 A CB -0.316 18.612 19.000 -0.120 0.000 0.810 82 A HN 0.410 nan 8.150 nan 0.000 0.446 83 S N -0.130 115.403 115.700 -0.278 0.000 2.371 83 S HA 0.048 4.519 4.470 0.000 0.000 0.224 83 S C 2.337 176.836 174.600 -0.169 0.000 1.029 83 S CA 0.965 59.038 58.200 -0.212 0.000 0.978 83 S CB -0.435 62.564 63.200 -0.335 0.000 0.833 83 S HN 0.782 nan 8.310 nan 0.000 0.466 84 A N 1.660 124.383 122.820 -0.162 0.000 1.883 84 A HA -0.197 4.123 4.320 0.000 0.000 0.217 84 A C 2.043 179.418 177.584 -0.350 0.000 1.186 84 A CA 1.762 53.651 52.037 -0.246 0.000 0.624 84 A CB -0.685 18.107 19.000 -0.347 0.000 0.822 84 A HN 0.557 nan 8.150 nan 0.000 0.444 85 E N -0.679 119.276 120.200 -0.409 0.000 2.118 85 E HA -0.209 4.141 4.350 0.000 0.000 0.195 85 E C 1.936 178.278 176.600 -0.430 0.000 0.992 85 E CA 1.412 57.365 56.400 -0.745 0.000 0.804 85 E CB -0.177 29.107 29.700 -0.694 0.000 0.741 85 E HN 0.529 nan 8.360 nan 0.000 0.458 86 L N 0.274 121.351 121.223 -0.243 0.000 2.093 86 L HA -0.060 4.281 4.340 0.000 0.000 0.208 86 L C 2.105 178.887 176.870 -0.147 0.000 1.085 86 L CA 2.009 56.775 54.840 -0.124 0.000 0.755 86 L CB -0.297 41.763 42.059 0.001 0.000 0.904 86 L HN 0.094 nan 8.230 nan 0.000 0.435 87 A N -0.899 121.808 122.820 -0.188 0.000 1.878 87 A HA 0.002 4.323 4.320 0.000 0.000 0.213 87 A C 2.016 179.461 177.584 -0.232 0.000 1.192 87 A CA 1.345 53.264 52.037 -0.196 0.000 0.619 87 A CB -0.680 18.202 19.000 -0.197 0.000 0.837 87 A HN 0.374 nan 8.150 nan 0.000 0.446 88 L N -1.041 120.018 121.223 -0.274 0.000 2.109 88 L HA 0.238 4.579 4.340 0.000 0.000 0.207 88 L C 1.353 178.071 176.870 -0.252 0.000 1.086 88 L CA 1.360 56.041 54.840 -0.265 0.000 0.760 88 L CB -1.530 40.369 42.059 -0.266 0.000 0.910 88 L HN 0.722 nan 8.230 nan 0.000 0.437 89 G N -0.386 108.229 108.800 -0.310 0.000 2.788 89 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 89 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 89 G C 0.632 175.324 174.900 -0.346 0.000 1.147 89 G CA 0.031 44.977 45.100 -0.256 0.000 0.755 89 G HN 0.430 nan 8.290 nan 0.000 0.634 90 E N 0.238 120.247 120.200 -0.318 0.000 2.268 90 E HA -0.176 4.174 4.350 0.000 0.000 0.195 90 E C 1.682 178.255 176.600 -0.046 0.000 0.995 90 E CA 1.577 57.805 56.400 -0.286 0.000 0.836 90 E CB -0.198 29.401 29.700 -0.168 0.000 0.763 90 E HN 0.758 nan 8.360 nan 0.000 0.491 91 N N 0.429 119.107 118.700 -0.036 0.000 2.373 91 N HA -0.051 4.689 4.740 0.000 0.000 0.181 91 N C 0.479 176.008 175.510 0.031 0.000 1.082 91 N CA 0.059 53.118 53.050 0.016 0.000 0.885 91 N CB 0.433 38.916 38.487 -0.006 0.000 0.977 91 N HN 0.011 nan 8.380 nan 0.000 0.462 92 S N 0.532 116.239 115.700 0.013 0.000 2.573 92 S HA -0.140 4.331 4.470 0.000 0.000 0.297 92 S C 1.266 175.906 174.600 0.068 0.000 1.280 92 S CA -0.350 57.859 58.200 0.016 0.000 1.061 92 S CB 0.501 63.692 63.200 -0.016 0.000 0.812 92 S HN 0.410 nan 8.310 nan 0.000 0.500 93 E N 4.340 124.557 120.200 0.028 0.000 2.072 93 E HA -0.132 4.218 4.350 0.000 0.000 0.191 93 E C 2.054 178.679 176.600 0.041 0.000 0.985 93 E CA 1.409 57.825 56.400 0.027 0.000 0.801 93 E CB -0.567 29.134 29.700 0.003 0.000 0.750 93 E HN 0.793 nan 8.360 nan 0.000 0.452 94 A N 0.850 123.693 122.820 0.039 0.000 1.883 94 A HA -0.190 4.130 4.320 0.000 0.000 0.217 94 A C 2.146 179.803 177.584 0.122 0.000 1.186 94 A CA 1.557 53.629 52.037 0.059 0.000 0.624 94 A CB -1.067 17.949 19.000 0.026 0.000 0.822 94 A HN 0.443 nan 8.150 nan 0.000 0.444 95 F N 0.511 120.425 119.950 -0.059 0.000 2.075 95 F HA -0.128 4.399 4.527 0.000 0.000 0.297 95 F C 2.119 177.966 175.800 0.078 0.000 1.113 95 F CA 2.294 60.245 58.000 -0.081 0.000 1.218 95 F CB -0.227 38.648 39.000 -0.209 0.000 0.984 95 F HN 0.047 nan 8.300 nan 0.000 0.472 96 K N 0.684 121.115 120.400 0.052 0.000 2.074 96 K HA -0.167 4.154 4.320 0.000 0.000 0.209 96 K C 2.344 178.899 176.600 -0.075 0.000 1.048 96 K CA 1.753 58.025 56.287 -0.026 0.000 0.926 96 K CB -0.916 31.621 32.500 0.062 0.000 0.713 96 K HN 0.441 nan 8.250 nan 0.000 0.444 97 S N -1.280 114.402 115.700 -0.031 0.000 2.562 97 S HA 0.096 4.566 4.470 0.000 0.000 0.221 97 S C 1.291 175.856 174.600 -0.057 0.000 0.975 97 S CA 0.477 58.655 58.200 -0.036 0.000 0.918 97 S CB -0.172 63.021 63.200 -0.012 0.000 0.772 97 S HN 0.398 nan 8.310 nan 0.000 0.531 98 G N 1.967 110.734 108.800 -0.055 0.000 2.221 98 G HA2 -0.305 3.655 3.960 0.000 0.000 0.265 98 G HA3 -0.305 3.655 3.960 0.000 0.000 0.265 98 G C 0.357 175.180 174.900 -0.127 0.000 1.041 98 G CA 0.221 45.244 45.100 -0.128 0.000 0.807 98 G HN 0.612 nan 8.290 nan 0.000 0.502 99 R N -0.534 119.977 120.500 0.019 0.000 2.788 99 R HA 0.396 4.736 4.340 0.000 0.000 0.264 99 R C 0.406 176.746 176.300 0.067 0.000 1.267 99 R CA 0.397 56.503 56.100 0.011 0.000 1.213 99 R CB -0.175 30.143 30.300 0.030 0.000 1.256 99 R HN 0.768 nan 8.270 nan 0.000 0.556 100 Y N -3.969 116.280 120.300 -0.085 0.000 2.581 100 Y HA 0.678 5.229 4.550 0.001 0.000 0.345 100 Y C -1.201 174.639 175.900 -0.100 0.000 1.036 100 Y CA -1.836 56.210 58.100 -0.091 0.000 1.042 100 Y CB 1.384 39.802 38.460 -0.069 0.000 1.289 100 Y HN -0.237 nan 8.280 nan 0.000 0.471 101 V N 2.291 122.156 119.914 -0.082 0.000 2.577 101 V HA 0.721 4.841 4.120 0.000 0.000 0.303 101 V C -1.373 174.711 176.094 -0.017 0.000 1.042 101 V CA -0.090 62.121 62.300 -0.148 0.000 0.872 101 V CB 1.769 33.493 31.823 -0.164 0.000 0.998 101 V HN 1.042 nan 8.190 nan 0.000 0.423 102 T N 5.826 120.414 114.554 0.058 0.000 2.824 102 T HA 0.665 5.016 4.350 0.000 0.000 0.282 102 T C -0.980 173.773 174.700 0.088 0.000 0.993 102 T CA -0.414 61.740 62.100 0.090 0.000 0.967 102 T CB 1.669 70.645 68.868 0.179 0.000 0.960 102 T HN 0.575 nan 8.240 nan 0.000 0.441 103 V N 3.224 123.215 119.914 0.128 0.000 2.638 103 V HA 0.385 4.505 4.120 0.000 0.000 0.306 103 V C -0.020 176.225 176.094 0.250 0.000 1.052 103 V CA -0.880 61.523 62.300 0.172 0.000 0.885 103 V CB 2.016 33.936 31.823 0.162 0.000 0.999 103 V HN 0.918 nan 8.190 nan 0.000 0.424 104 Q N 2.450 122.417 119.800 0.278 0.000 2.349 104 Q HA 0.440 4.780 4.340 0.000 0.000 0.287 104 Q C 0.130 176.300 176.000 0.283 0.000 1.044 104 Q CA 0.703 56.719 55.803 0.355 0.000 0.918 104 Q CB 0.956 29.854 28.738 0.267 0.000 1.242 104 Q HN 0.932 nan 8.270 nan 0.000 0.405 105 G N 2.743 111.704 108.800 0.267 0.000 2.658 105 G HA2 0.477 4.437 3.960 0.000 0.000 0.292 105 G HA3 0.477 4.437 3.960 0.000 0.000 0.292 105 G C -0.747 174.198 174.900 0.074 0.000 1.320 105 G CA -0.915 44.308 45.100 0.205 0.000 0.933 105 G HN 0.736 nan 8.290 nan 0.000 0.476 106 I N 2.271 122.820 120.570 -0.036 0.000 2.366 106 I HA 0.166 4.336 4.170 0.000 0.000 0.302 106 I C 1.022 177.127 176.117 -0.019 0.000 1.194 106 I CA 0.401 61.629 61.300 -0.121 0.000 1.667 106 I CB -0.835 36.997 38.000 -0.280 0.000 1.501 106 I HN 0.584 nan 8.210 nan 0.000 0.776 107 S N 3.207 118.923 115.700 0.028 0.000 3.443 107 S HA -0.195 4.275 4.470 0.000 0.000 0.635 107 S C 1.482 176.138 174.600 0.093 0.000 2.555 107 S CA 0.604 58.842 58.200 0.062 0.000 2.778 107 S CB -1.012 62.203 63.200 0.024 0.000 0.331 107 S HN 0.822 nan 8.310 nan 0.000 1.765 108 G N -0.053 108.790 108.800 0.071 0.000 2.421 108 G HA2 -0.105 3.855 3.960 0.000 0.000 0.216 108 G HA3 -0.105 3.855 3.960 0.000 0.000 0.216 108 G C 1.420 176.394 174.900 0.125 0.000 1.171 108 G CA 1.782 46.929 45.100 0.079 0.000 0.775 108 G HN 0.882 nan 8.290 nan 0.000 0.543 109 T N 1.114 115.752 114.554 0.138 0.000 2.684 109 T HA -0.092 4.258 4.350 0.000 0.000 0.267 109 T C 2.478 177.229 174.700 0.084 0.000 1.036 109 T CA 1.595 63.792 62.100 0.160 0.000 1.148 109 T CB -0.693 68.278 68.868 0.172 0.000 0.863 109 T HN 0.362 nan 8.240 nan 0.000 0.436 110 G N 1.033 109.872 108.800 0.065 0.000 2.421 110 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 110 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 110 G C 1.910 176.860 174.900 0.083 0.000 1.171 110 G CA 1.104 46.234 45.100 0.050 0.000 0.775 110 G HN 0.506 nan 8.290 nan 0.000 0.543 111 S N 0.287 116.062 115.700 0.124 0.000 2.368 111 S HA -0.083 4.388 4.470 0.000 0.000 0.225 111 S C 2.200 176.851 174.600 0.085 0.000 1.030 111 S CA 0.839 59.142 58.200 0.172 0.000 0.999 111 S CB -0.286 63.080 63.200 0.277 0.000 0.844 111 S HN 0.157 nan 8.310 nan 0.000 0.459 112 L N 1.684 122.983 121.223 0.128 0.000 2.046 112 L HA -0.002 4.338 4.340 0.000 0.000 0.208 112 L C 2.386 179.207 176.870 -0.083 0.000 1.077 112 L CA 1.675 56.576 54.840 0.102 0.000 0.747 112 L CB -0.827 41.280 42.059 0.081 0.000 0.896 112 L HN 0.138 nan 8.230 nan 0.000 0.432 113 R N -1.130 119.315 120.500 -0.093 0.000 2.090 113 R HA -0.043 4.297 4.340 0.000 0.000 0.228 113 R C 2.113 178.355 176.300 -0.097 0.000 1.110 113 R CA 1.358 57.385 56.100 -0.121 0.000 0.973 113 R CB -0.796 29.461 30.300 -0.071 0.000 0.869 113 R HN 0.195 nan 8.270 nan 0.000 0.440 114 V N 0.187 120.033 119.914 -0.113 0.000 2.343 114 V HA -0.132 3.988 4.120 0.000 0.000 0.247 114 V C 2.193 178.083 176.094 -0.341 0.000 1.051 114 V CA 2.096 64.302 62.300 -0.157 0.000 1.036 114 V CB -0.980 30.781 31.823 -0.104 0.000 0.654 114 V HN 0.623 nan 8.190 nan 0.000 0.451 115 G N -0.438 107.920 108.800 -0.735 0.000 2.433 115 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 115 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 115 G C 1.794 176.735 174.900 0.067 0.000 1.186 115 G CA 1.048 45.651 45.100 -0.829 0.000 0.779 115 G HN 0.605 nan 8.290 nan 0.000 0.543 116 A N 1.116 124.018 122.820 0.137 0.000 1.908 116 A HA -0.107 4.213 4.320 0.000 0.000 0.218 116 A C 2.271 179.956 177.584 0.169 0.000 1.181 116 A CA 2.120 54.293 52.037 0.227 0.000 0.627 116 A CB -0.503 18.438 19.000 -0.099 0.000 0.818 116 A HN 0.375 nan 8.150 nan 0.000 0.445 117 N N -1.201 117.552 118.700 0.089 0.000 2.142 117 N HA -0.087 4.653 4.740 0.000 0.000 0.186 117 N C 1.324 176.922 175.510 0.147 0.000 1.023 117 N CA 1.352 54.453 53.050 0.085 0.000 0.852 117 N CB -0.505 38.014 38.487 0.052 0.000 0.998 117 N HN 0.513 nan 8.380 nan 0.000 0.424 118 F N 1.381 121.377 119.950 0.075 0.000 2.075 118 F HA -0.050 4.478 4.527 0.000 0.000 0.297 118 F C 1.893 177.865 175.800 0.286 0.000 1.113 118 F CA 1.209 59.337 58.000 0.213 0.000 1.218 118 F CB -0.467 38.651 39.000 0.196 0.000 0.984 118 F HN -0.030 nan 8.300 nan 0.000 0.472 119 L N 0.041 121.386 121.223 0.203 0.000 2.017 119 L HA -0.252 4.088 4.340 0.000 0.000 0.208 119 L C 2.717 179.654 176.870 0.112 0.000 1.073 119 L CA 1.753 56.691 54.840 0.164 0.000 0.745 119 L CB -0.977 41.249 42.059 0.279 0.000 0.894 119 L HN 0.285 nan 8.230 nan 0.000 0.432 120 Q N 0.726 120.585 119.800 0.098 0.000 2.077 120 Q HA -0.290 4.050 4.340 0.000 0.000 0.206 120 Q C 2.274 178.223 176.000 -0.085 0.000 0.989 120 Q CA 2.041 57.871 55.803 0.044 0.000 0.853 120 Q CB -0.132 28.630 28.738 0.041 0.000 0.907 120 Q HN 0.415 nan 8.270 nan 0.000 0.418 121 R N -1.483 118.890 120.500 -0.211 0.000 2.073 121 R HA -0.070 4.270 4.340 0.000 0.000 0.229 121 R C 1.631 177.468 176.300 -0.771 0.000 1.120 121 R CA 1.431 57.219 56.100 -0.519 0.000 0.967 121 R CB 0.005 29.890 30.300 -0.693 0.000 0.862 121 R HN 0.215 nan 8.270 nan 0.000 0.436 122 F N -1.621 118.162 119.950 -0.279 0.000 2.724 122 F HA 0.212 4.739 4.527 0.000 0.000 0.306 122 F C 0.150 175.874 175.800 -0.125 0.000 1.100 122 F CA -0.582 57.249 58.000 -0.282 0.000 1.255 122 F CB 0.308 38.967 39.000 -0.567 0.000 1.072 122 F HN -0.126 nan 8.300 nan 0.000 0.589 123 F N 3.801 123.720 119.950 -0.052 0.000 2.509 123 F HA 0.183 4.710 4.527 0.000 0.000 0.350 123 F C 1.634 177.387 175.800 -0.079 0.000 1.220 123 F CA -1.040 56.982 58.000 0.037 0.000 1.151 123 F CB -0.029 39.054 39.000 0.138 0.000 1.379 123 F HN 0.011 nan 8.300 nan 0.000 0.610 124 K N 2.242 122.303 120.400 -0.565 0.000 2.555 124 K HA -0.083 4.238 4.320 0.000 0.000 0.193 124 K C 0.599 176.692 176.600 -0.846 0.000 1.032 124 K CA 1.054 56.935 56.287 -0.677 0.000 1.004 124 K CB -0.379 31.723 32.500 -0.663 0.000 0.804 124 K HN 0.444 nan 8.250 nan 0.000 0.496 125 F N 0.760 120.340 119.950 -0.617 0.000 2.797 125 F HA 0.245 4.773 4.527 0.000 0.000 0.302 125 F C 0.854 176.550 175.800 -0.172 0.000 1.130 125 F CA -0.387 57.355 58.000 -0.430 0.000 1.387 125 F CB 0.492 39.154 39.000 -0.563 0.000 1.107 125 F HN 0.033 nan 8.300 nan 0.000 0.577 134 Y N 4.951 125.205 120.300 -0.077 0.000 2.383 134 Y HA 0.657 5.207 4.550 0.000 0.000 0.344 134 Y C 0.387 176.329 175.900 0.070 0.000 0.986 134 Y CA -0.204 57.930 58.100 0.056 0.000 1.175 134 Y CB 1.153 39.716 38.460 0.171 0.000 1.152 134 Y HN 0.478 nan 8.280 nan 0.000 0.511 135 L N 6.720 127.951 121.223 0.012 0.000 2.344 135 L HA 0.562 4.903 4.340 0.000 0.000 0.272 135 L C -2.243 174.350 176.870 -0.462 0.000 1.035 135 L CA -2.400 52.370 54.840 -0.117 0.000 0.807 135 L CB 1.591 43.592 42.059 -0.098 0.000 1.237 135 L HN 0.373 nan 8.230 nan 0.000 0.442 136 P HA 0.155 nan 4.420 nan 0.000 0.274 136 P C -1.404 175.665 177.300 -0.384 0.000 1.237 136 P CA -0.479 62.024 63.100 -0.994 0.000 0.793 136 P CB 0.725 32.001 31.700 -0.708 0.000 0.977 137 K N 2.560 122.830 120.400 -0.217 0.000 2.367 137 K HA 0.411 4.731 4.320 0.000 0.000 0.263 137 K C -2.151 174.519 176.600 0.117 0.000 1.000 137 K CA -1.731 54.545 56.287 -0.017 0.000 0.891 137 K CB 1.327 33.841 32.500 0.024 0.000 1.117 137 K HN 0.414 nan 8.250 nan 0.000 0.443 138 P HA 0.281 nan 4.420 nan 0.000 0.287 138 P C -0.694 176.598 177.300 -0.013 0.000 1.296 138 P CA -0.635 62.474 63.100 0.016 0.000 0.811 138 P CB 1.696 33.390 31.700 -0.010 0.000 1.211 139 S N -1.549 114.147 115.700 -0.006 0.000 2.697 139 S HA 0.493 4.963 4.470 0.000 0.000 0.289 139 S C -1.656 173.017 174.600 0.121 0.000 1.149 139 S CA -0.659 57.594 58.200 0.088 0.000 0.850 139 S CB 0.221 63.580 63.200 0.264 0.000 1.151 139 S HN 0.448 nan 8.310 nan 0.000 0.491 140 W N 2.630 123.940 121.300 0.016 0.000 2.322 140 W HA 0.378 5.038 4.660 0.000 0.000 0.328 140 W C 1.287 177.717 176.519 -0.149 0.000 1.395 140 W CA 0.034 57.276 57.345 -0.172 0.000 1.267 140 W CB -0.220 29.040 29.460 -0.333 0.000 1.259 140 W HN 0.820 nan 8.180 nan 0.000 0.560 141 G N 4.026 112.651 108.800 -0.291 0.000 2.505 141 G HA2 -0.439 3.521 3.960 0.000 0.000 0.220 141 G HA3 -0.439 3.521 3.960 0.000 0.000 0.220 141 G C 1.397 175.948 174.900 -0.580 0.000 1.145 141 G CA 1.361 46.246 45.100 -0.357 0.000 0.761 141 G HN 0.592 nan 8.290 nan 0.000 0.571 142 N N 0.143 118.109 118.700 -1.223 0.000 2.453 142 N HA -0.033 4.708 4.740 0.000 0.000 0.183 142 N C 1.768 176.835 175.510 -0.738 0.000 1.041 142 N CA 0.697 53.055 53.050 -1.153 0.000 0.900 142 N CB -0.372 37.097 38.487 -1.696 0.000 0.961 142 N HN 0.632 nan 8.380 nan 0.000 0.443 143 H N -1.642 117.183 119.070 -0.409 0.000 2.387 143 H HA -0.043 4.514 4.556 0.000 0.000 0.299 143 H C 1.713 177.075 175.328 0.056 0.000 1.090 143 H CA 1.722 57.748 56.048 -0.036 0.000 1.332 143 H CB 0.065 29.929 29.762 0.170 0.000 1.386 143 H HN 0.156 nan 8.280 nan 0.000 0.516 144 T N 1.501 116.100 114.554 0.076 0.000 2.595 144 T HA -0.120 4.230 4.350 0.000 0.000 0.264 144 T C -0.565 174.162 174.700 0.044 0.000 1.058 144 T CA 1.820 63.962 62.100 0.070 0.000 1.166 144 T CB -0.962 67.906 68.868 0.001 0.000 0.863 144 T HN 0.413 nan 8.240 nan 0.000 0.415 145 P HA 0.026 nan 4.420 nan 0.000 0.220 145 P C 1.491 178.744 177.300 -0.079 0.000 1.148 145 P CA 0.996 64.058 63.100 -0.064 0.000 0.803 145 P CB -0.264 31.373 31.700 -0.105 0.000 0.782 146 I N -1.588 118.902 120.570 -0.134 0.000 2.179 146 I HA -0.229 3.941 4.170 0.000 0.000 0.242 146 I C 2.303 178.268 176.117 -0.252 0.000 1.088 146 I CA 1.514 62.672 61.300 -0.236 0.000 1.357 146 I CB -0.632 37.146 38.000 -0.370 0.000 1.051 146 I HN -0.191 nan 8.210 nan 0.000 0.409 147 F N 0.211 120.155 119.950 -0.009 0.000 2.259 147 F HA -0.052 4.475 4.527 0.001 0.000 0.298 147 F C 2.646 178.447 175.800 0.001 0.000 1.088 147 F CA 1.020 59.022 58.000 0.004 0.000 1.358 147 F CB -0.462 38.536 39.000 -0.003 0.000 1.040 147 F HN -0.130 nan 8.300 nan 0.000 0.505 148 R N 0.441 121.027 120.500 0.144 0.000 2.075 148 R HA -0.135 4.205 4.340 0.000 0.000 0.232 148 R C 1.588 177.913 176.300 0.041 0.000 1.126 148 R CA 1.733 57.879 56.100 0.076 0.000 0.963 148 R CB -0.332 29.993 30.300 0.042 0.000 0.858 148 R HN 0.142 nan 8.270 nan 0.000 0.435 149 D N 0.075 120.481 120.400 0.010 0.000 2.178 149 D HA -0.078 4.563 4.640 0.000 0.000 0.202 149 D C 1.517 177.820 176.300 0.004 0.000 0.974 149 D CA 1.174 55.172 54.000 -0.004 0.000 0.841 149 D CB -0.067 40.718 40.800 -0.026 0.000 0.953 149 D HN 0.292 nan 8.370 nan 0.000 0.478 150 A N -0.303 122.523 122.820 0.009 0.000 2.066 150 A HA 0.294 4.614 4.320 0.000 0.000 0.218 150 A C 1.824 179.438 177.584 0.048 0.000 1.157 150 A CA 1.585 53.636 52.037 0.024 0.000 0.670 150 A CB -0.164 18.849 19.000 0.022 0.000 0.804 150 A HN 0.302 nan 8.150 nan 0.000 0.453 151 G N -2.232 106.605 108.800 0.062 0.000 2.148 151 G HA2 -0.117 3.843 3.960 0.000 0.000 0.157 151 G HA3 -0.117 3.843 3.960 0.000 0.000 0.157 151 G C -0.004 174.943 174.900 0.079 0.000 1.012 151 G CA 0.090 45.224 45.100 0.056 0.000 0.677 151 G HN 0.382 nan 8.290 nan 0.000 0.506 155 L N 2.245 123.424 121.223 -0.072 0.000 2.322 155 L HA 0.546 4.886 4.340 0.000 0.000 0.279 155 L C 0.246 176.980 176.870 -0.227 0.000 1.036 155 L CA -0.132 54.625 54.840 -0.139 0.000 0.807 155 L CB 1.376 43.391 42.059 -0.073 0.000 1.226 155 L HN 0.601 nan 8.230 nan 0.000 0.433 156 Q N 1.346 120.914 119.800 -0.386 0.000 2.668 156 Q HA 0.878 5.218 4.340 0.000 0.000 0.298 156 Q C -1.162 174.626 176.000 -0.353 0.000 1.071 156 Q CA -0.836 54.635 55.803 -0.553 0.000 0.789 156 Q CB 2.706 30.669 28.738 -1.292 0.000 1.497 156 Q HN 0.681 nan 8.270 nan 0.000 0.460 157 A N 0.417 123.128 122.820 -0.181 0.000 2.539 157 A HA 0.774 5.094 4.320 0.000 0.000 0.296 157 A C -1.897 175.833 177.584 0.244 0.000 1.073 157 A CA -0.637 51.406 52.037 0.010 0.000 0.700 157 A CB 1.282 20.264 19.000 -0.029 0.000 1.296 157 A HN 0.640 nan 8.150 nan 0.000 0.405 158 Y N -0.586 119.820 120.300 0.176 0.000 2.499 158 Y HA 0.804 5.355 4.550 0.000 0.000 0.347 158 Y C 0.008 175.994 175.900 0.143 0.000 0.987 158 Y CA -1.184 57.016 58.100 0.167 0.000 1.044 158 Y CB 1.146 39.702 38.460 0.159 0.000 1.245 158 Y HN 0.693 nan 8.280 nan 0.000 0.461 159 R N 1.772 122.421 120.500 0.248 0.000 2.590 159 R HA 0.127 4.467 4.340 0.000 0.000 0.274 159 R C -0.901 175.560 176.300 0.269 0.000 1.061 159 R CA 0.366 56.570 56.100 0.174 0.000 1.081 159 R CB 0.376 30.745 30.300 0.115 0.000 0.984 159 R HN 0.952 nan 8.270 nan 0.000 0.448 160 Y N 1.553 121.878 120.300 0.042 0.000 3.260 160 Y HA 0.120 4.671 4.550 0.001 0.000 0.202 160 Y C -0.770 175.168 175.900 0.063 0.000 0.962 160 Y CA -0.167 57.953 58.100 0.034 0.000 1.582 160 Y CB 0.221 38.625 38.460 -0.094 0.000 1.478 160 Y HN 0.540 nan 8.280 nan 0.000 0.384 161 Y N 2.370 122.725 120.300 0.090 0.000 2.320 161 Y HA 0.428 4.978 4.550 0.001 0.000 0.324 161 Y C -0.972 174.940 175.900 0.020 0.000 1.190 161 Y CA -0.813 57.298 58.100 0.019 0.000 1.215 161 Y CB 1.208 39.764 38.460 0.160 0.000 1.221 161 Y HN 0.251 nan 8.280 nan 0.000 0.486 162 D N 7.047 127.128 120.400 -0.531 0.000 2.440 162 D HA 0.346 4.986 4.640 0.000 0.000 0.252 162 D C -2.127 173.793 176.300 -0.633 0.000 1.180 162 D CA -2.204 51.559 54.000 -0.396 0.000 0.894 162 D CB 1.617 42.265 40.800 -0.252 0.000 1.111 162 D HN 0.258 nan 8.370 nan 0.000 0.544 163 P HA -0.146 nan 4.420 nan 0.000 0.221 163 P C 0.966 178.157 177.300 -0.181 0.000 1.150 163 P CA 0.808 63.802 63.100 -0.177 0.000 0.800 163 P CB 0.462 32.194 31.700 0.053 0.000 0.787 164 K N -0.668 119.634 120.400 -0.163 0.000 2.026 164 K HA -0.061 4.260 4.320 0.000 0.000 0.208 164 K C 2.111 178.615 176.600 -0.160 0.000 1.048 164 K CA 1.714 57.919 56.287 -0.135 0.000 0.929 164 K CB -0.538 31.899 32.500 -0.104 0.000 0.713 164 K HN 0.051 nan 8.250 nan 0.000 0.439 165 T N -0.696 113.740 114.554 -0.196 0.000 3.060 165 T HA 0.042 4.392 4.350 0.000 0.000 0.249 165 T C 0.051 174.626 174.700 -0.209 0.000 1.079 165 T CA 0.132 62.122 62.100 -0.182 0.000 1.013 165 T CB -0.242 68.527 68.868 -0.166 0.000 0.975 165 T HN 0.296 nan 8.240 nan 0.000 0.518 166 C N 3.459 122.575 119.300 -0.307 0.000 4.300 166 C HA -0.083 4.377 4.460 0.000 0.000 0.304 166 C C 0.841 175.735 174.990 -0.161 0.000 1.367 166 C CA 0.382 59.262 59.018 -0.230 0.000 2.032 166 C CB -3.005 24.689 27.740 -0.077 0.000 1.285 166 C HN 0.786 nan 8.230 nan 0.000 0.737 167 S N -1.976 113.496 115.700 -0.381 0.000 2.661 167 S HA 0.710 5.180 4.470 0.000 0.000 0.268 167 S C -0.881 173.546 174.600 -0.288 0.000 1.162 167 S CA -1.089 56.996 58.200 -0.191 0.000 0.817 167 S CB 0.818 63.955 63.200 -0.105 0.000 1.141 167 S HN 0.963 nan 8.310 nan 0.000 0.477 168 L N 2.485 123.576 121.223 -0.219 0.000 2.534 168 L HA 0.376 4.716 4.340 0.000 0.000 0.271 168 L C -0.102 176.642 176.870 -0.209 0.000 1.178 168 L CA 0.602 55.249 54.840 -0.323 0.000 0.907 168 L CB -0.082 41.780 42.059 -0.328 0.000 1.164 168 L HN 0.823 nan 8.230 nan 0.000 0.482 169 D N 4.075 124.360 120.400 -0.193 0.000 2.517 169 D HA -0.047 4.593 4.640 0.000 0.000 0.220 169 D C 0.929 177.219 176.300 -0.017 0.000 1.158 169 D CA -0.031 53.918 54.000 -0.084 0.000 0.992 169 D CB -0.205 40.550 40.800 -0.075 0.000 1.058 169 D HN 0.503 nan 8.370 nan 0.000 0.516 170 F N 1.931 121.793 119.950 -0.147 0.000 2.171 170 F HA -0.162 4.365 4.527 0.000 0.000 0.300 170 F C 2.074 177.837 175.800 -0.063 0.000 1.090 170 F CA 1.275 59.206 58.000 -0.114 0.000 1.293 170 F CB -0.223 38.706 39.000 -0.118 0.000 1.013 170 F HN 0.239 nan 8.300 nan 0.000 0.486 171 T N -0.589 113.939 114.554 -0.044 0.000 2.708 171 T HA -0.130 4.221 4.350 0.000 0.000 0.266 171 T C 2.224 176.849 174.700 -0.124 0.000 1.037 171 T CA 1.426 63.465 62.100 -0.102 0.000 1.146 171 T CB -1.206 67.643 68.868 -0.032 0.000 0.865 171 T HN 0.421 nan 8.240 nan 0.000 0.435 172 G N 1.274 110.031 108.800 -0.072 0.000 2.421 172 G HA2 -0.060 3.900 3.960 0.000 0.000 0.216 172 G HA3 -0.060 3.900 3.960 0.000 0.000 0.216 172 G C 1.874 176.754 174.900 -0.034 0.000 1.171 172 G CA 0.991 46.070 45.100 -0.035 0.000 0.775 172 G HN 0.580 nan 8.290 nan 0.000 0.543 173 A N 0.753 123.543 122.820 -0.050 0.000 1.873 173 A HA -0.114 4.207 4.320 0.000 0.000 0.218 173 A C 2.466 179.960 177.584 -0.151 0.000 1.193 173 A CA 2.450 54.481 52.037 -0.009 0.000 0.629 173 A CB -0.433 18.570 19.000 0.004 0.000 0.826 173 A HN 0.300 nan 8.150 nan 0.000 0.447 174 M N -0.381 119.015 119.600 -0.341 0.000 2.159 174 M HA -0.142 4.338 4.480 0.000 0.000 0.263 174 M C 1.960 178.151 176.300 -0.182 0.000 1.063 174 M CA 1.507 56.605 55.300 -0.336 0.000 1.110 174 M CB -1.581 30.734 32.600 -0.476 0.000 1.374 174 M HN 0.550 nan 8.290 nan 0.000 0.411 175 E N 0.432 120.553 120.200 -0.132 0.000 2.012 175 E HA -0.214 4.136 4.350 0.000 0.000 0.197 175 E C 1.684 178.255 176.600 -0.049 0.000 1.007 175 E CA 1.437 57.793 56.400 -0.073 0.000 0.816 175 E CB -0.219 29.456 29.700 -0.041 0.000 0.762 175 E HN 0.456 nan 8.360 nan 0.000 0.451 176 D N 0.878 121.269 120.400 -0.016 0.000 2.126 176 D HA -0.189 4.451 4.640 0.000 0.000 0.190 176 D C 2.049 178.324 176.300 -0.042 0.000 1.001 176 D CA 1.127 55.144 54.000 0.028 0.000 0.841 176 D CB -0.423 40.454 40.800 0.129 0.000 0.949 176 D HN 0.191 nan 8.370 nan 0.000 0.446 177 I N 1.082 121.588 120.570 -0.106 0.000 2.361 177 I HA -0.233 3.937 4.170 0.000 0.000 0.251 177 I C 2.339 178.363 176.117 -0.155 0.000 1.133 177 I CA 1.154 62.337 61.300 -0.194 0.000 1.413 177 I CB -0.289 37.559 38.000 -0.253 0.000 1.073 177 I HN -0.002 nan 8.210 nan 0.000 0.424 178 S N 0.596 116.226 115.700 -0.116 0.000 2.481 178 S HA -0.076 4.394 4.470 0.000 0.000 0.231 178 S C 1.642 176.198 174.600 -0.074 0.000 0.996 178 S CA 0.564 58.710 58.200 -0.089 0.000 0.942 178 S CB -0.239 62.915 63.200 -0.076 0.000 0.768 178 S HN 0.475 nan 8.310 nan 0.000 0.520 179 K N 0.228 120.585 120.400 -0.072 0.000 2.358 179 K HA 0.382 4.702 4.320 0.000 0.000 0.197 179 K C -0.050 176.507 176.600 -0.072 0.000 1.025 179 K CA -0.190 56.068 56.287 -0.049 0.000 1.104 179 K CB 0.228 32.719 32.500 -0.014 0.000 0.855 179 K HN 0.396 nan 8.250 nan 0.000 0.531 180 I N 3.441 123.913 120.570 -0.164 0.000 2.634 180 I HA 0.025 4.195 4.170 0.000 0.000 0.284 180 I C -2.199 173.828 176.117 -0.150 0.000 1.124 180 I CA -2.166 58.957 61.300 -0.294 0.000 1.417 180 I CB 0.498 38.134 38.000 -0.607 0.000 1.396 180 I HN -0.187 nan 8.210 nan 0.000 0.571 181 P HA 0.038 nan 4.420 nan 0.000 0.268 181 P C -0.645 176.653 177.300 -0.003 0.000 1.205 181 P CA -0.222 62.877 63.100 -0.001 0.000 0.771 181 P CB 0.371 32.109 31.700 0.064 0.000 0.858 182 E N 2.565 122.766 120.200 0.002 0.000 2.534 182 E HA -0.148 4.203 4.350 0.000 0.000 0.264 182 E C 0.349 176.972 176.600 0.038 0.000 0.981 182 E CA 0.715 57.116 56.400 0.002 0.000 0.948 182 E CB 0.012 29.706 29.700 -0.011 0.000 0.934 182 E HN 0.376 nan 8.360 nan 0.000 0.459 183 K N -0.026 120.400 120.400 0.042 0.000 3.341 183 K HA -0.168 4.153 4.320 0.000 0.000 0.305 183 K C -0.320 176.477 176.600 0.328 0.000 1.270 183 K CA 0.424 56.783 56.287 0.121 0.000 0.897 183 K CB -1.306 31.172 32.500 -0.037 0.000 1.264 183 K HN 0.368 nan 8.250 nan 0.000 0.468 184 S N 0.197 116.041 115.700 0.240 0.000 2.686 184 S HA 0.545 5.015 4.470 0.000 0.000 0.270 184 S C 0.561 175.299 174.600 0.230 0.000 1.194 184 S CA -0.644 57.731 58.200 0.291 0.000 0.990 184 S CB 1.123 64.438 63.200 0.193 0.000 1.029 184 S HN 0.215 nan 8.310 nan 0.000 0.560 185 I N 1.384 122.069 120.570 0.191 0.000 2.354 185 I HA 0.478 4.649 4.170 0.000 0.000 0.292 185 I C -0.556 175.624 176.117 0.105 0.000 0.989 185 I CA -0.224 61.107 61.300 0.052 0.000 1.188 185 I CB 1.087 39.061 38.000 -0.043 0.000 1.342 185 I HN 0.434 nan 8.210 nan 0.000 0.457 186 I N 7.137 127.742 120.570 0.058 0.000 2.465 186 I HA 0.439 4.610 4.170 0.000 0.000 0.291 186 I C -1.345 174.795 176.117 0.038 0.000 1.014 186 I CA -0.850 60.493 61.300 0.071 0.000 1.093 186 I CB 1.948 39.932 38.000 -0.027 0.000 1.267 186 I HN 0.522 nan 8.210 nan 0.000 0.431 187 L N 8.263 129.516 121.223 0.049 0.000 2.282 187 L HA 0.607 4.947 4.340 0.000 0.000 0.288 187 L C -1.573 175.333 176.870 0.060 0.000 1.033 187 L CA -0.351 54.460 54.840 -0.048 0.000 0.807 187 L CB 1.102 43.002 42.059 -0.265 0.000 1.209 187 L HN 0.577 nan 8.230 nan 0.000 0.423 188 L N 4.523 125.708 121.223 -0.065 0.000 2.381 188 L HA 0.487 4.827 4.340 0.000 0.000 0.268 188 L C -0.597 176.373 176.870 0.166 0.000 0.997 188 L CA -0.686 54.181 54.840 0.045 0.000 0.818 188 L CB 1.886 43.780 42.059 -0.276 0.000 1.310 188 L HN 0.539 nan 8.230 nan 0.000 0.416 189 H N 1.733 120.938 119.070 0.225 0.000 2.620 189 H HA 0.195 4.752 4.556 0.001 0.000 0.313 189 H C 0.615 176.236 175.328 0.488 0.000 1.075 189 H CA -0.119 56.119 56.048 0.317 0.000 1.397 189 H CB 2.010 31.956 29.762 0.308 0.000 1.446 189 H HN 0.900 nan 8.280 nan 0.000 0.493 190 A N 3.842 127.006 122.820 0.574 0.000 1.908 190 A HA -0.120 4.200 4.320 0.000 0.000 0.218 190 A C 1.157 179.020 177.584 0.465 0.000 1.181 190 A CA 1.578 53.910 52.037 0.493 0.000 0.627 190 A CB -0.357 18.784 19.000 0.234 0.000 0.818 190 A HN 0.835 nan 8.150 nan 0.000 0.445 191 C N -6.436 113.132 119.300 0.446 0.000 3.307 191 C HA 0.715 5.175 4.460 0.000 0.000 0.333 191 C C 0.424 175.645 174.990 0.385 0.000 1.291 191 C CA -0.655 58.612 59.018 0.415 0.000 1.273 191 C CB 0.784 28.705 27.740 0.302 0.000 1.580 191 C HN 2.290 nan 8.230 nan 0.000 0.481 192 A N 1.575 124.580 122.820 0.309 0.000 2.475 192 A HA -0.096 4.225 4.320 0.000 0.000 0.295 192 A C 0.281 177.992 177.584 0.211 0.000 1.457 192 A CA 1.252 53.405 52.037 0.194 0.000 0.734 192 A CB -2.301 16.743 19.000 0.073 0.000 1.118 192 A HN 2.225 nan 8.150 nan 0.000 0.400 193 H N 0.720 119.872 119.070 0.138 0.000 3.064 193 H HA 0.189 4.745 4.556 0.000 0.000 0.329 193 H C 0.216 175.498 175.328 -0.077 0.000 1.020 193 H CA 1.482 57.511 56.048 -0.032 0.000 1.402 193 H CB 0.458 30.133 29.762 -0.145 0.000 1.379 193 H HN 0.706 nan 8.280 nan 0.000 0.594 194 N N 6.093 124.465 118.700 -0.547 0.000 2.407 194 N HA 0.183 4.924 4.740 0.000 0.000 0.277 194 N C -2.334 172.766 175.510 -0.682 0.000 0.995 194 N CA -2.303 50.485 53.050 -0.436 0.000 0.903 194 N CB 1.779 40.177 38.487 -0.147 0.000 1.218 194 N HN 0.397 nan 8.380 nan 0.000 0.487 195 P HA 0.121 nan 4.420 nan 0.000 0.266 195 P C 0.574 177.440 177.300 -0.723 0.000 1.381 195 P CA 0.195 62.856 63.100 -0.732 0.000 0.940 195 P CB 0.181 31.353 31.700 -0.880 0.000 1.435 196 T N -4.398 109.871 114.554 -0.475 0.000 3.043 196 T HA 0.143 4.494 4.350 0.000 0.000 0.263 196 T C 1.664 176.386 174.700 0.038 0.000 1.094 196 T CA 1.145 63.040 62.100 -0.341 0.000 1.127 196 T CB -1.240 67.434 68.868 -0.324 0.000 0.905 196 T HN 0.166 nan 8.240 nan 0.000 0.490 197 G N 0.560 109.425 108.800 0.109 0.000 2.168 197 G HA2 -0.200 3.760 3.960 0.000 0.000 0.257 197 G HA3 -0.200 3.760 3.960 0.000 0.000 0.257 197 G C 0.024 175.037 174.900 0.188 0.000 0.997 197 G CA 0.221 45.413 45.100 0.154 0.000 0.708 197 G HN 0.816 nan 8.290 nan 0.000 0.520 198 V N 1.104 121.153 119.914 0.225 0.000 2.409 198 V HA 0.536 4.656 4.120 0.000 0.000 0.291 198 V C -0.596 175.611 176.094 0.188 0.000 1.020 198 V CA -0.969 61.445 62.300 0.190 0.000 0.848 198 V CB 1.802 33.746 31.823 0.203 0.000 0.990 198 V HN 0.247 nan 8.190 nan 0.000 0.430 199 D N 4.988 125.480 120.400 0.153 0.000 2.299 199 D HA 0.529 5.169 4.640 0.000 0.000 0.243 199 D C -2.526 173.766 176.300 -0.013 0.000 0.982 199 D CA -1.519 52.586 54.000 0.175 0.000 0.924 199 D CB 1.863 42.846 40.800 0.305 0.000 1.238 199 D HN 0.263 nan 8.370 nan 0.000 0.484 200 P HA 0.142 nan 4.420 nan 0.000 0.269 200 P C 0.004 177.146 177.300 -0.264 0.000 1.215 200 P CA -0.117 62.707 63.100 -0.461 0.000 0.780 200 P CB 0.806 31.852 31.700 -1.090 0.000 0.898 201 R N 1.400 121.744 120.500 -0.259 0.000 2.531 201 R HA 0.094 4.435 4.340 0.000 0.000 0.273 201 R C 1.742 178.037 176.300 -0.008 0.000 1.070 201 R CA -0.198 55.829 56.100 -0.121 0.000 1.112 201 R CB 0.315 30.501 30.300 -0.190 0.000 1.049 201 R HN 0.538 nan 8.270 nan 0.000 0.508 202 Q N 1.265 121.049 119.800 -0.027 0.000 2.156 202 Q HA -0.296 4.044 4.340 0.000 0.000 0.211 202 Q C 1.382 177.395 176.000 0.022 0.000 0.995 202 Q CA 2.214 57.930 55.803 -0.146 0.000 0.877 202 Q CB 0.031 28.398 28.738 -0.619 0.000 0.920 202 Q HN 0.562 nan 8.270 nan 0.000 0.416 203 E N 0.678 120.851 120.200 -0.046 0.000 2.077 203 E HA -0.181 4.169 4.350 0.000 0.000 0.193 203 E C 1.965 178.572 176.600 0.013 0.000 0.989 203 E CA 1.107 57.500 56.400 -0.012 0.000 0.800 203 E CB -0.161 29.499 29.700 -0.068 0.000 0.746 203 E HN 0.370 nan 8.360 nan 0.000 0.452 204 Q N -0.568 119.153 119.800 -0.132 0.000 2.050 204 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 204 Q C 1.991 178.075 176.000 0.139 0.000 0.980 204 Q CA 1.348 56.951 55.803 -0.332 0.000 0.840 204 Q CB -0.321 27.916 28.738 -0.836 0.000 0.898 204 Q HN 0.415 nan 8.270 nan 0.000 0.424 205 W N 1.301 122.714 121.300 0.189 0.000 2.358 205 W HA -0.175 4.485 4.660 0.000 0.000 0.303 205 W C 2.257 178.978 176.519 0.336 0.000 1.208 205 W CA 0.713 58.297 57.345 0.398 0.000 1.274 205 W CB 0.117 29.903 29.460 0.544 0.000 1.138 205 W HN 0.085 nan 8.180 nan 0.000 0.515 206 K N -0.135 120.532 120.400 0.446 0.000 2.103 206 K HA -0.236 4.084 4.320 0.000 0.000 0.207 206 K C 1.718 178.477 176.600 0.265 0.000 1.048 206 K CA 1.678 58.121 56.287 0.260 0.000 0.930 206 K CB -0.227 32.383 32.500 0.183 0.000 0.716 206 K HN -0.064 nan 8.250 nan 0.000 0.444 207 E N 0.751 121.121 120.200 0.283 0.000 2.208 207 E HA -0.042 4.308 4.350 0.000 0.000 0.193 207 E C 1.673 178.409 176.600 0.227 0.000 0.988 207 E CA 0.712 57.266 56.400 0.256 0.000 0.828 207 E CB 0.045 29.963 29.700 0.363 0.000 0.763 207 E HN 0.185 nan 8.360 nan 0.000 0.478 208 L N -0.521 120.895 121.223 0.321 0.000 2.072 208 L HA -0.058 4.282 4.340 0.000 0.000 0.205 208 L C 2.351 179.319 176.870 0.163 0.000 1.079 208 L CA 1.019 56.031 54.840 0.287 0.000 0.752 208 L CB -0.480 41.882 42.059 0.505 0.000 0.906 208 L HN 0.126 nan 8.230 nan 0.000 0.436 209 A N -0.367 122.464 122.820 0.017 0.000 1.892 209 A HA -0.261 4.060 4.320 0.000 0.000 0.218 209 A C 2.504 179.956 177.584 -0.218 0.000 1.188 209 A CA 2.431 54.161 52.037 -0.513 0.000 0.631 209 A CB -0.832 17.881 19.000 -0.477 0.000 0.822 209 A HN 0.399 nan 8.150 nan 0.000 0.447 210 S N -0.569 115.094 115.700 -0.062 0.000 2.359 210 S HA -0.144 4.326 4.470 0.000 0.000 0.224 210 S C 1.881 176.464 174.600 -0.028 0.000 1.035 210 S CA 1.570 59.753 58.200 -0.028 0.000 1.018 210 S CB -0.562 62.651 63.200 0.022 0.000 0.876 210 S HN 0.364 nan 8.310 nan 0.000 0.448 211 V N 1.352 121.258 119.914 -0.013 0.000 2.427 211 V HA -0.089 4.032 4.120 0.000 0.000 0.248 211 V C 2.267 178.345 176.094 -0.028 0.000 1.051 211 V CA 1.138 63.422 62.300 -0.026 0.000 1.048 211 V CB -0.710 31.090 31.823 -0.039 0.000 0.666 211 V HN 0.320 nan 8.190 nan 0.000 0.456 212 V N 0.255 120.166 119.914 -0.006 0.000 2.358 212 V HA -0.240 3.880 4.120 0.000 0.000 0.246 212 V C 2.495 178.592 176.094 0.003 0.000 1.047 212 V CA 2.236 64.550 62.300 0.023 0.000 1.035 212 V CB -0.613 31.291 31.823 0.135 0.000 0.658 212 V HN 0.547 nan 8.190 nan 0.000 0.452 213 K N 1.365 121.747 120.400 -0.029 0.000 2.002 213 K HA -0.228 4.092 4.320 0.000 0.000 0.209 213 K C 2.157 178.740 176.600 -0.028 0.000 1.048 213 K CA 2.137 58.402 56.287 -0.036 0.000 0.930 213 K CB -0.513 31.945 32.500 -0.071 0.000 0.714 213 K HN 0.357 nan 8.250 nan 0.000 0.438 214 K N -0.091 120.291 120.400 -0.031 0.000 2.063 214 K HA -0.109 4.211 4.320 0.000 0.000 0.208 214 K C 1.545 178.128 176.600 -0.029 0.000 1.048 214 K CA 1.409 57.680 56.287 -0.028 0.000 0.928 214 K CB 0.033 32.517 32.500 -0.027 0.000 0.713 214 K HN 0.059 nan 8.250 nan 0.000 0.442 215 R N 0.475 120.956 120.500 -0.031 0.000 2.317 215 R HA 0.041 4.381 4.340 0.000 0.000 0.208 215 R C -0.095 176.189 176.300 -0.026 0.000 0.914 215 R CA 0.164 56.244 56.100 -0.034 0.000 1.060 215 R CB -0.726 29.543 30.300 -0.052 0.000 1.015 215 R HN 0.432 nan 8.270 nan 0.000 0.498 216 N N 1.370 120.059 118.700 -0.018 0.000 2.667 216 N HA -0.181 4.559 4.740 0.000 0.000 0.263 216 N C -1.114 174.406 175.510 0.017 0.000 1.038 216 N CA 0.045 53.088 53.050 -0.012 0.000 0.749 216 N CB -0.616 37.845 38.487 -0.043 0.000 0.892 216 N HN 0.184 nan 8.380 nan 0.000 0.546 217 L N 1.422 122.667 121.223 0.037 0.000 2.331 217 L HA 0.520 4.860 4.340 0.000 0.000 0.275 217 L C 0.330 177.257 176.870 0.095 0.000 1.022 217 L CA -0.988 53.890 54.840 0.063 0.000 0.812 217 L CB 1.468 43.533 42.059 0.010 0.000 1.257 217 L HN 0.124 nan 8.230 nan 0.000 0.435 218 L N 2.540 123.821 121.223 0.096 0.000 2.281 218 L HA 0.504 4.844 4.340 0.000 0.000 0.285 218 L C 0.175 177.076 176.870 0.051 0.000 1.074 218 L CA 0.163 55.031 54.840 0.046 0.000 0.817 218 L CB 1.000 42.957 42.059 -0.170 0.000 1.168 218 L HN 0.697 nan 8.230 nan 0.000 0.434 219 A N 5.061 127.945 122.820 0.108 0.000 2.276 219 A HA 0.344 4.665 4.320 0.000 0.000 0.300 219 A C -1.315 176.349 177.584 0.134 0.000 1.235 219 A CA -0.297 51.798 52.037 0.096 0.000 0.867 219 A CB -0.003 19.110 19.000 0.190 0.000 1.137 219 A HN 0.625 nan 8.150 nan 0.000 0.527 220 Y N 3.274 123.546 120.300 -0.047 0.000 2.369 220 Y HA 0.578 5.128 4.550 0.000 0.000 0.337 220 Y C -1.389 174.498 175.900 -0.021 0.000 0.961 220 Y CA -1.743 56.393 58.100 0.059 0.000 1.186 220 Y CB 0.466 38.988 38.460 0.104 0.000 1.139 220 Y HN 0.551 nan 8.280 nan 0.000 0.494 221 F N 4.009 124.189 119.950 0.383 0.000 2.408 221 F HA 0.254 4.781 4.527 0.000 0.000 0.344 221 F C 0.212 176.172 175.800 0.266 0.000 1.112 221 F CA -0.660 57.467 58.000 0.212 0.000 1.096 221 F CB 1.010 40.032 39.000 0.036 0.000 1.129 221 F HN 0.364 nan 8.300 nan 0.000 0.486 222 D N 4.594 125.185 120.400 0.319 0.000 2.412 222 D HA 0.209 4.849 4.640 0.000 0.000 0.224 222 D C -0.854 175.549 176.300 0.172 0.000 1.093 222 D CA -0.282 53.829 54.000 0.186 0.000 0.850 222 D CB 0.892 41.698 40.800 0.011 0.000 1.046 222 D HN 0.516 nan 8.370 nan 0.000 0.507 223 M N 3.962 123.640 119.600 0.130 0.000 2.741 223 M HA 0.454 4.934 4.480 0.000 0.000 0.283 223 M C 0.096 176.364 176.300 -0.052 0.000 1.176 223 M CA -0.456 54.884 55.300 0.066 0.000 1.139 223 M CB 0.836 33.448 32.600 0.020 0.000 1.234 223 M HN 0.384 nan 8.290 nan 0.000 0.497 224 A N 2.437 125.173 122.820 -0.139 0.000 2.095 224 A HA 0.128 4.448 4.320 0.000 0.000 0.212 224 A C 0.208 177.417 177.584 -0.624 0.000 1.162 224 A CA 0.678 52.444 52.037 -0.451 0.000 0.753 224 A CB 0.021 18.600 19.000 -0.702 0.000 0.840 224 A HN 0.788 nan 8.150 nan 0.000 0.468 225 Y N 0.199 120.534 120.300 0.057 0.000 2.669 225 Y HA 0.323 4.873 4.550 0.001 0.000 0.302 225 Y C 0.495 176.505 175.900 0.184 0.000 1.000 225 Y CA -0.794 57.393 58.100 0.146 0.000 1.222 225 Y CB -0.128 38.386 38.460 0.089 0.000 1.209 225 Y HN 0.318 nan 8.280 nan 0.000 0.571 226 Q N 1.098 120.999 119.800 0.169 0.000 2.244 226 Q HA 0.307 4.647 4.340 0.000 0.000 0.278 226 Q C 1.051 177.067 176.000 0.028 0.000 1.093 226 Q CA 1.334 57.187 55.803 0.082 0.000 0.916 226 Q CB 0.131 28.873 28.738 0.006 0.000 1.159 226 Q HN 0.882 nan 8.270 nan 0.000 0.384 227 G N 3.440 112.218 108.800 -0.036 0.000 2.179 227 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 227 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 227 G C 0.006 174.715 174.900 -0.318 0.000 0.990 227 G CA -0.062 44.899 45.100 -0.232 0.000 0.646 227 G HN 0.649 nan 8.290 nan 0.000 0.517 228 F N 0.738 120.700 119.950 0.020 0.000 2.704 228 F HA 0.584 5.111 4.527 0.000 0.000 0.304 228 F C 2.344 178.144 175.800 -0.001 0.000 1.094 228 F CA 1.054 59.058 58.000 0.007 0.000 1.275 228 F CB 0.378 39.402 39.000 0.040 0.000 1.073 228 F HN 0.284 nan 8.300 nan 0.000 0.586 229 A N -0.535 122.396 122.820 0.184 0.000 1.911 229 A HA -0.015 4.305 4.320 0.000 0.000 0.212 229 A C 2.127 179.760 177.584 0.082 0.000 1.189 229 A CA 1.711 53.831 52.037 0.140 0.000 0.639 229 A CB -0.614 18.485 19.000 0.166 0.000 0.839 229 A HN 0.271 nan 8.150 nan 0.000 0.449 230 S N -3.803 111.920 115.700 0.039 0.000 2.575 230 S HA 0.452 4.922 4.470 0.000 0.000 0.230 230 S C 1.308 175.882 174.600 -0.044 0.000 1.062 230 S CA 1.175 59.376 58.200 0.002 0.000 0.913 230 S CB 0.541 63.739 63.200 -0.003 0.000 0.837 230 S HN 1.881 nan 8.310 nan 0.000 0.487 231 G N 0.958 109.703 108.800 -0.093 0.000 2.184 231 G HA2 -0.109 3.851 3.960 0.000 0.000 0.206 231 G HA3 -0.109 3.851 3.960 0.000 0.000 0.206 231 G C -0.512 174.269 174.900 -0.198 0.000 0.995 231 G CA 0.093 45.089 45.100 -0.173 0.000 0.651 231 G HN 0.600 nan 8.290 nan 0.000 0.511 232 D N 0.388 120.699 120.400 -0.149 0.000 2.481 232 D HA 0.470 5.111 4.640 0.000 0.000 0.246 232 D C 1.889 178.113 176.300 -0.127 0.000 1.109 232 D CA -0.286 53.630 54.000 -0.140 0.000 0.845 232 D CB 1.240 41.989 40.800 -0.086 0.000 1.160 232 D HN 0.369 nan 8.370 nan 0.000 0.534 233 I N 1.867 122.335 120.570 -0.170 0.000 2.394 233 I HA -0.126 4.044 4.170 0.000 0.000 0.251 233 I C 1.144 177.221 176.117 -0.068 0.000 1.136 233 I CA 1.040 62.261 61.300 -0.131 0.000 1.425 233 I CB -0.198 37.697 38.000 -0.175 0.000 1.079 233 I HN 0.127 nan 8.210 nan 0.000 0.425 234 N N 1.029 119.695 118.700 -0.057 0.000 2.216 234 N HA -0.108 4.632 4.740 0.000 0.000 0.183 234 N C 1.982 177.505 175.510 0.020 0.000 1.017 234 N CA 1.039 54.074 53.050 -0.025 0.000 0.861 234 N CB -0.222 38.252 38.487 -0.022 0.000 0.986 234 N HN 0.356 nan 8.380 nan 0.000 0.428 235 R N 1.052 121.559 120.500 0.013 0.000 2.096 235 R HA -0.096 4.244 4.340 0.000 0.000 0.235 235 R C 0.717 177.063 176.300 0.078 0.000 1.127 235 R CA 1.531 57.659 56.100 0.045 0.000 0.968 235 R CB -0.001 30.299 30.300 -0.000 0.000 0.861 235 R HN 0.116 nan 8.270 nan 0.000 0.440 236 D N -0.058 120.368 120.400 0.044 0.000 2.269 236 D HA -0.035 4.606 4.640 0.000 0.000 0.208 236 D C 1.118 177.450 176.300 0.053 0.000 0.963 236 D CA 1.304 55.345 54.000 0.069 0.000 0.864 236 D CB 0.131 40.961 40.800 0.049 0.000 0.936 236 D HN 0.419 nan 8.370 nan 0.000 0.505 237 A N -0.833 121.994 122.820 0.011 0.000 2.275 237 A HA 0.056 4.376 4.320 0.000 0.000 0.212 237 A C 1.690 179.225 177.584 -0.082 0.000 1.201 237 A CA -0.302 51.692 52.037 -0.071 0.000 0.843 237 A CB -0.825 18.112 19.000 -0.105 0.000 0.873 237 A HN 0.291 nan 8.150 nan 0.000 0.492 238 W N 1.019 122.230 121.300 -0.148 0.000 2.315 238 W HA -0.316 4.344 4.660 0.000 0.000 0.323 238 W C 2.294 178.699 176.519 -0.189 0.000 1.233 238 W CA 2.932 60.197 57.345 -0.132 0.000 1.267 238 W CB -0.248 29.162 29.460 -0.084 0.000 1.160 238 W HN 0.357 nan 8.180 nan 0.000 0.474 239 A N 0.017 122.744 122.820 -0.156 0.000 1.908 239 A HA -0.221 4.099 4.320 0.000 0.000 0.218 239 A C 1.963 179.166 177.584 -0.635 0.000 1.181 239 A CA 1.945 53.622 52.037 -0.600 0.000 0.627 239 A CB -1.346 16.670 19.000 -1.640 0.000 0.818 239 A HN 0.517 nan 8.150 nan 0.000 0.445 240 L N -0.142 120.604 121.223 -0.794 0.000 2.042 240 L HA -0.169 4.171 4.340 0.000 0.000 0.210 240 L C 2.384 178.906 176.870 -0.579 0.000 1.076 240 L CA 2.197 56.399 54.840 -1.063 0.000 0.749 240 L CB -0.509 40.971 42.059 -0.966 0.000 0.893 240 L HN 0.353 nan 8.230 nan 0.000 0.432 241 R N -1.493 118.732 120.500 -0.457 0.000 2.090 241 R HA -0.153 4.188 4.340 0.000 0.000 0.228 241 R C 2.421 178.510 176.300 -0.351 0.000 1.110 241 R CA 1.161 57.048 56.100 -0.356 0.000 0.973 241 R CB -0.824 29.284 30.300 -0.320 0.000 0.869 241 R HN 0.598 nan 8.270 nan 0.000 0.440 242 H N 0.312 119.007 119.070 -0.627 0.000 2.352 242 H HA -0.141 4.415 4.556 0.000 0.000 0.299 242 H C 1.615 176.809 175.328 -0.223 0.000 1.097 242 H CA 1.623 57.303 56.048 -0.613 0.000 1.311 242 H CB 0.026 29.062 29.762 -1.211 0.000 1.377 242 H HN 0.084 nan 8.280 nan 0.000 0.504 243 F N 0.917 120.671 119.950 -0.326 0.000 2.134 243 F HA -0.137 4.391 4.527 0.000 0.000 0.299 243 F C 2.851 178.539 175.800 -0.187 0.000 1.097 243 F CA 0.994 58.895 58.000 -0.165 0.000 1.264 243 F CB -0.613 38.412 39.000 0.042 0.000 1.001 243 F HN 0.127 nan 8.300 nan 0.000 0.479 244 I N 0.037 120.597 120.570 -0.016 0.000 2.394 244 I HA -0.246 3.924 4.170 0.000 0.000 0.251 244 I C 2.314 178.365 176.117 -0.111 0.000 1.136 244 I CA 1.595 62.859 61.300 -0.060 0.000 1.425 244 I CB -0.542 37.400 38.000 -0.097 0.000 1.079 244 I HN 0.218 nan 8.210 nan 0.000 0.425 245 E N 0.459 120.549 120.200 -0.183 0.000 2.427 245 E HA -0.180 4.170 4.350 0.000 0.000 0.196 245 E C 1.729 178.199 176.600 -0.217 0.000 1.028 245 E CA 0.529 56.816 56.400 -0.188 0.000 0.864 245 E CB 0.041 29.619 29.700 -0.203 0.000 0.813 245 E HN 0.403 nan 8.360 nan 0.000 0.514 246 Q N 0.047 119.679 119.800 -0.280 0.000 2.360 246 Q HA 0.127 4.467 4.340 0.000 0.000 0.202 246 Q C 1.011 176.922 176.000 -0.149 0.000 0.915 246 Q CA 0.869 56.514 55.803 -0.264 0.000 0.943 246 Q CB 1.234 29.746 28.738 -0.376 0.000 1.064 246 Q HN 0.542 nan 8.270 nan 0.000 0.511 247 G N 1.103 109.839 108.800 -0.107 0.000 2.144 247 G HA2 -0.217 3.744 3.960 0.000 0.000 0.218 247 G HA3 -0.217 3.744 3.960 0.000 0.000 0.218 247 G C 0.092 174.978 174.900 -0.023 0.000 0.988 247 G CA -0.176 44.890 45.100 -0.056 0.000 0.659 247 G HN 0.297 nan 8.290 nan 0.000 0.522 248 I N 1.551 122.118 120.570 -0.005 0.000 2.325 248 I HA 0.287 4.457 4.170 0.000 0.000 0.291 248 I C -0.674 175.496 176.117 0.089 0.000 1.019 248 I CA -0.679 60.664 61.300 0.072 0.000 1.302 248 I CB 1.001 39.091 38.000 0.150 0.000 1.401 248 I HN -0.116 nan 8.210 nan 0.000 0.485 249 D N 7.145 127.594 120.400 0.082 0.000 2.441 249 D HA 0.233 4.874 4.640 0.000 0.000 0.221 249 D C 0.247 176.604 176.300 0.094 0.000 1.156 249 D CA -0.056 53.986 54.000 0.069 0.000 0.896 249 D CB 1.217 42.052 40.800 0.060 0.000 1.028 249 D HN 0.322 nan 8.370 nan 0.000 0.509 250 V N 0.373 120.345 119.914 0.097 0.000 3.369 250 V HA 0.700 4.821 4.120 0.000 0.000 0.309 250 V C 0.305 176.407 176.094 0.013 0.000 1.069 250 V CA -0.709 61.667 62.300 0.128 0.000 1.042 250 V CB 1.574 33.550 31.823 0.255 0.000 1.192 250 V HN 0.223 nan 8.190 nan 0.000 0.447 251 V N 0.382 120.284 119.914 -0.020 0.000 2.769 251 V HA 0.921 5.041 4.120 0.000 0.000 0.312 251 V C -0.708 175.305 176.094 -0.136 0.000 1.061 251 V CA -0.601 61.556 62.300 -0.238 0.000 0.931 251 V CB 1.259 32.885 31.823 -0.330 0.000 1.010 251 V HN 1.546 nan 8.190 nan 0.000 0.433 252 L N 2.402 123.489 121.223 -0.227 0.000 2.506 252 L HA 0.901 5.241 4.340 0.000 0.000 0.257 252 L C -0.682 176.309 176.870 0.202 0.000 0.964 252 L CA -0.037 54.856 54.840 0.088 0.000 0.836 252 L CB 2.203 44.253 42.059 -0.014 0.000 1.384 252 L HN 1.082 nan 8.230 nan 0.000 0.410 253 S N 2.427 118.368 115.700 0.402 0.000 2.502 253 S HA 0.732 5.203 4.470 0.000 0.000 0.304 253 S C -1.091 173.621 174.600 0.186 0.000 1.097 253 S CA -0.469 57.962 58.200 0.385 0.000 1.045 253 S CB 1.285 64.776 63.200 0.485 0.000 1.019 253 S HN 0.781 nan 8.310 nan 0.000 0.481 254 Q N 1.899 121.769 119.800 0.118 0.000 2.345 254 Q HA 0.632 4.972 4.340 0.000 0.000 0.268 254 Q C -1.056 174.933 176.000 -0.018 0.000 1.054 254 Q CA -0.752 55.039 55.803 -0.020 0.000 0.835 254 Q CB 2.136 30.795 28.738 -0.132 0.000 1.339 254 Q HN 0.615 nan 8.270 nan 0.000 0.447 255 S N 0.814 116.428 115.700 -0.143 0.000 2.526 255 S HA 0.478 4.949 4.470 0.000 0.000 0.293 255 S C -1.122 173.343 174.600 -0.226 0.000 1.092 255 S CA -0.364 57.780 58.200 -0.094 0.000 0.980 255 S CB 0.616 63.759 63.200 -0.094 0.000 1.048 255 S HN 0.661 nan 8.310 nan 0.000 0.483 256 Y N 2.531 122.836 120.300 0.009 0.000 2.531 256 Y HA 0.387 4.937 4.550 0.001 0.000 0.249 256 Y C 1.959 177.783 175.900 -0.126 0.000 1.168 256 Y CA 0.172 58.272 58.100 -0.000 0.000 1.226 256 Y CB 0.031 38.501 38.460 0.017 0.000 1.177 256 Y HN 0.816 nan 8.280 nan 0.000 0.527 257 A N -0.107 122.629 122.820 -0.140 0.000 1.902 257 A HA -0.178 4.142 4.320 0.000 0.000 0.217 257 A C 1.768 178.790 177.584 -0.938 0.000 1.181 257 A CA 1.983 53.697 52.037 -0.539 0.000 0.623 257 A CB -0.478 18.183 19.000 -0.565 0.000 0.818 257 A HN 0.506 nan 8.150 nan 0.000 0.443 258 H N -0.662 118.235 119.070 -0.287 0.000 2.379 258 H HA -0.051 4.505 4.556 0.001 0.000 0.308 258 H C 1.946 177.444 175.328 0.284 0.000 1.047 258 H CA 1.034 57.027 56.048 -0.093 0.000 1.371 258 H CB -0.475 29.298 29.762 0.018 0.000 1.449 258 H HN 0.668 nan 8.280 nan 0.000 0.564 259 N N 1.402 120.421 118.700 0.533 0.000 2.443 259 N HA -0.120 4.620 4.740 0.000 0.000 0.184 259 N C 1.352 177.167 175.510 0.510 0.000 1.037 259 N CA 1.117 54.466 53.050 0.498 0.000 0.896 259 N CB -0.257 38.448 38.487 0.364 0.000 0.959 259 N HN 0.336 nan 8.380 nan 0.000 0.442 260 M N -1.572 118.235 119.600 0.345 0.000 2.300 260 M HA 0.275 4.755 4.480 0.000 0.000 0.313 260 M C 0.493 176.839 176.300 0.077 0.000 0.988 260 M CA 0.163 55.608 55.300 0.241 0.000 1.012 260 M CB 0.927 33.571 32.600 0.074 0.000 1.586 260 M HN 0.207 nan 8.290 nan 0.000 0.562 261 G N 2.117 110.910 108.800 -0.013 0.000 2.356 261 G HA2 -0.244 3.716 3.960 0.000 0.000 0.296 261 G HA3 -0.244 3.716 3.960 0.000 0.000 0.296 261 G C 0.245 175.063 174.900 -0.137 0.000 1.022 261 G CA 0.062 45.084 45.100 -0.130 0.000 0.961 261 G HN 0.519 nan 8.290 nan 0.000 0.510 262 L N -0.757 120.318 121.223 -0.248 0.000 2.685 262 L HA 0.201 4.541 4.340 0.000 0.000 0.233 262 L C 2.280 179.082 176.870 -0.114 0.000 1.173 262 L CA -0.713 54.052 54.840 -0.125 0.000 0.961 262 L CB -0.430 41.569 42.059 -0.101 0.000 1.217 262 L HN 0.371 nan 8.230 nan 0.000 0.478 263 Y N 1.272 121.540 120.300 -0.053 0.000 1.891 263 Y HA -0.402 4.149 4.550 0.000 0.000 0.206 263 Y C 2.485 178.352 175.900 -0.055 0.000 1.161 263 Y CA 2.102 60.153 58.100 -0.082 0.000 0.966 263 Y CB -1.340 37.081 38.460 -0.065 0.000 0.784 263 Y HN 0.275 nan 8.280 nan 0.000 0.549 264 G N -1.027 107.866 108.800 0.154 0.000 2.679 264 G HA2 -0.096 3.864 3.960 0.000 0.000 0.212 264 G HA3 -0.096 3.864 3.960 0.000 0.000 0.212 264 G C 1.316 176.223 174.900 0.012 0.000 1.137 264 G CA 0.620 45.758 45.100 0.064 0.000 0.787 264 G HN 0.390 nan 8.290 nan 0.000 0.534 265 E N 0.510 120.705 120.200 -0.008 0.000 2.299 265 E HA -0.014 4.337 4.350 0.000 0.000 0.193 265 E C 0.348 176.903 176.600 -0.075 0.000 0.998 265 E CA 0.018 56.387 56.400 -0.051 0.000 0.851 265 E CB 0.112 29.769 29.700 -0.072 0.000 0.795 265 E HN 0.185 nan 8.360 nan 0.000 0.492 266 R N -0.272 120.192 120.500 -0.059 0.000 2.877 266 R HA -0.151 4.189 4.340 0.000 0.000 0.275 266 R C -0.562 175.688 176.300 -0.084 0.000 0.924 266 R CA 0.779 56.843 56.100 -0.059 0.000 0.715 266 R CB -2.781 27.480 30.300 -0.065 0.000 1.761 266 R HN 0.150 nan 8.270 nan 0.000 0.498 267 A N 0.767 123.553 122.820 -0.056 0.000 2.318 267 A HA 0.882 5.202 4.320 0.000 0.000 0.317 267 A C 0.589 178.304 177.584 0.219 0.000 1.159 267 A CA 0.307 52.298 52.037 -0.076 0.000 0.799 267 A CB 2.051 20.930 19.000 -0.200 0.000 1.194 267 A HN 0.915 nan 8.150 nan 0.000 0.479 268 G N -0.336 108.661 108.800 0.330 0.000 2.606 268 G HA2 0.871 4.831 3.960 0.000 0.000 0.300 268 G HA3 0.871 4.831 3.960 0.000 0.000 0.300 268 G C -1.042 174.154 174.900 0.494 0.000 1.360 268 G CA 0.185 45.550 45.100 0.441 0.000 0.783 268 G HN 2.020 nan 8.290 nan 0.000 0.484 269 A N -1.173 121.862 122.820 0.359 0.000 2.605 269 A HA 0.758 5.078 4.320 0.000 0.000 0.294 269 A C -2.197 175.567 177.584 0.300 0.000 1.062 269 A CA -0.536 51.693 52.037 0.321 0.000 0.682 269 A CB 1.621 20.759 19.000 0.230 0.000 1.278 269 A HN 1.919 nan 8.150 nan 0.000 0.410 270 F N 1.288 121.309 119.950 0.119 0.000 2.518 270 F HA 0.732 5.259 4.527 0.000 0.000 0.323 270 F C -0.347 175.473 175.800 0.033 0.000 1.129 270 F CA 0.016 58.064 58.000 0.080 0.000 0.920 270 F CB 2.174 41.224 39.000 0.083 0.000 1.160 270 F HN 0.517 nan 8.300 nan 0.000 0.440 271 T N 5.513 119.649 114.554 -0.697 0.000 2.856 271 T HA 0.690 5.040 4.350 0.000 0.000 0.283 271 T C -1.206 173.016 174.700 -0.797 0.000 1.008 271 T CA -0.633 61.130 62.100 -0.562 0.000 0.997 271 T CB 1.889 70.615 68.868 -0.238 0.000 0.992 271 T HN 0.376 nan 8.240 nan 0.000 0.454 272 V N 3.891 123.526 119.914 -0.465 0.000 2.531 272 V HA 0.446 4.567 4.120 0.000 0.000 0.301 272 V C -0.586 175.437 176.094 -0.117 0.000 1.034 272 V CA -0.964 61.140 62.300 -0.326 0.000 0.865 272 V CB 1.789 33.447 31.823 -0.275 0.000 0.995 272 V HN 0.739 nan 8.190 nan 0.000 0.424 273 I N 3.906 124.437 120.570 -0.064 0.000 2.325 273 I HA 0.385 4.556 4.170 0.000 0.000 0.291 273 I C 0.253 176.381 176.117 0.019 0.000 1.019 273 I CA 0.206 61.507 61.300 0.001 0.000 1.302 273 I CB 0.896 38.896 38.000 -0.001 0.000 1.401 273 I HN 0.614 nan 8.210 nan 0.000 0.485 274 C N 5.533 124.845 119.300 0.021 0.000 2.564 274 C HA 0.423 4.883 4.460 0.000 0.000 0.381 274 C C 2.141 177.144 174.990 0.020 0.000 1.297 274 C CA -0.728 58.304 59.018 0.024 0.000 1.846 274 C CB 2.102 29.843 27.740 0.000 0.000 2.198 274 C HN 0.823 nan 8.230 nan 0.000 0.507 275 R N -0.036 120.476 120.500 0.020 0.000 2.119 275 R HA 0.047 4.388 4.340 0.000 0.000 0.222 275 R C -0.561 175.740 176.300 0.000 0.000 1.088 275 R CA 1.385 57.492 56.100 0.013 0.000 0.984 275 R CB 0.058 30.369 30.300 0.018 0.000 0.884 275 R HN 0.803 nan 8.270 nan 0.000 0.447 276 D N -3.318 117.077 120.400 -0.009 0.000 2.626 276 D HA 0.308 4.949 4.640 0.000 0.000 0.278 276 D C -0.452 175.821 176.300 -0.044 0.000 1.211 276 D CA -0.061 53.925 54.000 -0.023 0.000 0.903 276 D CB 1.714 42.501 40.800 -0.021 0.000 1.408 276 D HN -0.033 nan 8.370 nan 0.000 0.454 277 A N 0.086 122.870 122.820 -0.059 0.000 2.016 277 A HA -0.052 4.268 4.320 0.000 0.000 0.217 277 A C 1.727 179.262 177.584 -0.081 0.000 1.162 277 A CA 1.523 53.505 52.037 -0.093 0.000 0.662 277 A CB -0.387 18.547 19.000 -0.109 0.000 0.812 277 A HN 0.530 nan 8.150 nan 0.000 0.450 278 E N 0.935 121.101 120.200 -0.056 0.000 2.047 278 E HA -0.222 4.128 4.350 0.000 0.000 0.191 278 E C 1.795 178.368 176.600 -0.044 0.000 0.987 278 E CA 1.923 58.295 56.400 -0.047 0.000 0.799 278 E CB -0.455 29.226 29.700 -0.032 0.000 0.752 278 E HN 0.656 nan 8.360 nan 0.000 0.449 279 E N -0.322 119.857 120.200 -0.035 0.000 2.085 279 E HA -0.213 4.138 4.350 0.000 0.000 0.194 279 E C 1.969 178.543 176.600 -0.043 0.000 0.994 279 E CA 1.301 57.686 56.400 -0.026 0.000 0.801 279 E CB -0.362 29.334 29.700 -0.007 0.000 0.743 279 E HN 0.380 nan 8.360 nan 0.000 0.453 280 A N 1.281 124.061 122.820 -0.066 0.000 1.908 280 A HA -0.251 4.069 4.320 0.000 0.000 0.218 280 A C 2.000 179.520 177.584 -0.107 0.000 1.181 280 A CA 1.854 53.829 52.037 -0.103 0.000 0.627 280 A CB -0.424 18.481 19.000 -0.158 0.000 0.818 280 A HN 0.173 nan 8.150 nan 0.000 0.445 281 K N -0.573 119.771 120.400 -0.094 0.000 2.097 281 K HA -0.145 4.175 4.320 0.000 0.000 0.206 281 K C 2.190 178.752 176.600 -0.064 0.000 1.049 281 K CA 1.534 57.772 56.287 -0.082 0.000 0.933 281 K CB -0.197 32.261 32.500 -0.070 0.000 0.717 281 K HN 0.517 nan 8.250 nan 0.000 0.442 282 R N 0.538 121.006 120.500 -0.055 0.000 2.115 282 R HA -0.023 4.317 4.340 0.000 0.000 0.226 282 R C 2.303 178.565 176.300 -0.064 0.000 1.100 282 R CA 0.773 56.844 56.100 -0.049 0.000 0.980 282 R CB -0.477 29.797 30.300 -0.042 0.000 0.875 282 R HN -0.053 nan 8.270 nan 0.000 0.445 283 V N 1.828 121.702 119.914 -0.066 0.000 2.343 283 V HA -0.261 3.860 4.120 0.000 0.000 0.247 283 V C 2.421 178.454 176.094 -0.102 0.000 1.051 283 V CA 2.163 64.418 62.300 -0.076 0.000 1.036 283 V CB -0.519 31.259 31.823 -0.074 0.000 0.654 283 V HN 0.347 nan 8.190 nan 0.000 0.451 284 E N 1.726 121.869 120.200 -0.096 0.000 2.049 284 E HA -0.283 4.068 4.350 0.000 0.000 0.198 284 E C 2.311 178.885 176.600 -0.042 0.000 1.007 284 E CA 2.406 58.759 56.400 -0.079 0.000 0.809 284 E CB -0.610 29.041 29.700 -0.082 0.000 0.749 284 E HN 0.656 nan 8.360 nan 0.000 0.450 285 S N -0.320 115.360 115.700 -0.033 0.000 2.374 285 S HA -0.271 4.200 4.470 0.000 0.000 0.227 285 S C 1.978 176.593 174.600 0.024 0.000 1.037 285 S CA 1.459 59.654 58.200 -0.008 0.000 1.024 285 S CB -0.490 62.703 63.200 -0.010 0.000 0.861 285 S HN 0.330 nan 8.310 nan 0.000 0.456 286 Q N 0.774 120.594 119.800 0.032 0.000 2.245 286 Q HA 0.251 4.592 4.340 0.000 0.000 0.201 286 Q C 2.341 178.461 176.000 0.201 0.000 0.955 286 Q CA 0.684 56.568 55.803 0.135 0.000 0.870 286 Q CB -0.520 28.251 28.738 0.055 0.000 0.945 286 Q HN 0.579 nan 8.270 nan 0.000 0.461 287 L N 0.399 121.680 121.223 0.096 0.000 2.093 287 L HA -0.178 4.162 4.340 0.000 0.000 0.208 287 L C 2.231 179.131 176.870 0.051 0.000 1.085 287 L CA 1.139 56.019 54.840 0.067 0.000 0.755 287 L CB -0.133 41.894 42.059 -0.054 0.000 0.904 287 L HN 0.162 nan 8.230 nan 0.000 0.435 288 K N 0.036 120.453 120.400 0.028 0.000 2.057 288 K HA -0.122 4.198 4.320 0.000 0.000 0.206 288 K C 1.996 178.593 176.600 -0.005 0.000 1.050 288 K CA 1.154 57.440 56.287 -0.001 0.000 0.935 288 K CB -0.072 32.425 32.500 -0.006 0.000 0.715 288 K HN 0.192 nan 8.250 nan 0.000 0.439 289 I N 0.978 121.569 120.570 0.036 0.000 2.361 289 I HA -0.270 3.900 4.170 0.000 0.000 0.251 289 I C 2.117 178.255 176.117 0.035 0.000 1.133 289 I CA 0.955 62.279 61.300 0.041 0.000 1.413 289 I CB 0.012 38.063 38.000 0.086 0.000 1.073 289 I HN 0.200 nan 8.210 nan 0.000 0.424 290 L N 0.050 121.313 121.223 0.067 0.000 2.095 290 L HA -0.141 4.199 4.340 0.000 0.000 0.204 290 L C 2.373 179.214 176.870 -0.049 0.000 1.080 290 L CA 1.521 56.394 54.840 0.055 0.000 0.759 290 L CB -0.068 42.078 42.059 0.145 0.000 0.914 290 L HN 0.209 nan 8.230 nan 0.000 0.439 291 I N -0.801 119.708 120.570 -0.102 0.000 2.406 291 I HA -0.239 3.931 4.170 0.000 0.000 0.249 291 I C 2.608 178.520 176.117 -0.341 0.000 1.122 291 I CA 0.380 61.503 61.300 -0.295 0.000 1.431 291 I CB -0.218 37.609 38.000 -0.289 0.000 1.087 291 I HN 0.206 nan 8.210 nan 0.000 0.424 292 R N 2.274 122.659 120.500 -0.191 0.000 2.112 292 R HA -0.166 4.174 4.340 0.000 0.000 0.242 292 R C -0.921 175.287 176.300 -0.153 0.000 1.137 292 R CA 2.088 58.089 56.100 -0.164 0.000 0.944 292 R CB -1.814 28.426 30.300 -0.099 0.000 0.857 292 R HN 0.211 nan 8.270 nan 0.000 0.435 293 P HA 0.072 nan 4.420 nan 0.000 0.249 293 P C 0.821 178.072 177.300 -0.082 0.000 1.229 293 P CA 0.801 63.853 63.100 -0.080 0.000 0.788 293 P CB 0.096 31.767 31.700 -0.048 0.000 1.072 294 M N -0.728 118.783 119.600 -0.148 0.000 2.544 294 M HA 0.053 4.533 4.480 0.000 0.000 0.251 294 M C 0.655 176.930 176.300 -0.042 0.000 1.189 294 M CA 1.380 56.613 55.300 -0.111 0.000 1.218 294 M CB 0.431 32.932 32.600 -0.165 0.000 1.259 294 M HN -0.054 nan 8.290 nan 0.000 0.495 295 Y N -3.182 117.110 120.300 -0.013 0.000 2.825 295 Y HA 0.532 5.082 4.550 0.000 0.000 0.259 295 Y C 0.825 176.704 175.900 -0.034 0.000 1.113 295 Y CA 0.127 58.216 58.100 -0.018 0.000 1.241 295 Y CB -0.336 38.118 38.460 -0.009 0.000 1.331 295 Y HN 0.351 nan 8.280 nan 0.000 0.570 296 S N 1.318 116.900 115.700 -0.196 0.000 2.557 296 S HA -0.344 4.126 4.470 0.000 0.000 0.240 296 S C 0.019 174.541 174.600 -0.130 0.000 1.210 296 S CA 2.251 60.355 58.200 -0.161 0.000 2.526 296 S CB -1.757 61.362 63.200 -0.136 0.000 1.373 296 S HN 1.059 nan 8.310 nan 0.000 0.497 297 N N 1.632 120.356 118.700 0.041 0.000 2.396 297 N HA 0.748 5.489 4.740 0.000 0.000 0.275 297 N C -3.200 172.489 175.510 0.298 0.000 1.218 297 N CA -1.284 51.835 53.050 0.115 0.000 0.812 297 N CB 1.912 40.397 38.487 -0.004 0.000 1.592 297 N HN 0.355 nan 8.380 nan 0.000 0.480 298 P HA 0.428 nan 4.420 nan 0.000 0.283 298 P C -2.678 174.627 177.300 0.008 0.000 1.271 298 P CA -1.466 61.695 63.100 0.103 0.000 0.841 298 P CB 0.341 32.111 31.700 0.116 0.000 1.122 299 P HA 0.076 nan 4.420 nan 0.000 0.266 299 P C 1.117 178.351 177.300 -0.110 0.000 1.215 299 P CA 0.066 63.118 63.100 -0.081 0.000 0.763 299 P CB 0.424 32.059 31.700 -0.108 0.000 0.806 300 M N 2.776 122.326 119.600 -0.082 0.000 2.288 300 M HA -0.117 4.364 4.480 0.000 0.000 0.266 300 M C 1.618 177.836 176.300 -0.137 0.000 1.072 300 M CA 1.335 56.572 55.300 -0.105 0.000 1.132 300 M CB -0.663 31.904 32.600 -0.055 0.000 1.386 300 M HN 0.184 nan 8.290 nan 0.000 0.432 301 N N 1.106 119.736 118.700 -0.117 0.000 2.018 301 N HA -0.157 4.583 4.740 0.000 0.000 0.196 301 N C 1.936 177.348 175.510 -0.163 0.000 1.043 301 N CA 2.235 55.214 53.050 -0.117 0.000 0.856 301 N CB -0.333 38.103 38.487 -0.085 0.000 1.042 301 N HN 0.538 nan 8.380 nan 0.000 0.423 302 G N 0.319 109.005 108.800 -0.189 0.000 2.440 302 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 302 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 302 G C 1.570 176.240 174.900 -0.382 0.000 1.154 302 G CA 1.156 46.112 45.100 -0.241 0.000 0.767 302 G HN 0.522 nan 8.290 nan 0.000 0.552 303 A N 0.452 122.968 122.820 -0.507 0.000 1.969 303 A HA 0.066 4.386 4.320 0.000 0.000 0.218 303 A C 2.469 179.821 177.584 -0.387 0.000 1.169 303 A CA 1.338 52.898 52.037 -0.794 0.000 0.635 303 A CB -0.264 18.224 19.000 -0.853 0.000 0.810 303 A HN 0.338 nan 8.150 nan 0.000 0.445 304 R N -0.416 119.939 120.500 -0.241 0.000 2.066 304 R HA -0.011 4.329 4.340 0.000 0.000 0.232 304 R C 2.034 178.252 176.300 -0.137 0.000 1.131 304 R CA 1.487 57.503 56.100 -0.140 0.000 0.955 304 R CB -0.582 29.656 30.300 -0.104 0.000 0.851 304 R HN 0.563 nan 8.270 nan 0.000 0.432 305 I N 1.038 121.510 120.570 -0.162 0.000 2.127 305 I HA -0.291 3.880 4.170 0.000 0.000 0.241 305 I C 2.738 178.740 176.117 -0.191 0.000 1.075 305 I CA 1.512 62.719 61.300 -0.155 0.000 1.334 305 I CB -0.592 37.316 38.000 -0.154 0.000 1.040 305 I HN 0.160 nan 8.210 nan 0.000 0.405 306 A N -0.095 122.577 122.820 -0.246 0.000 1.908 306 A HA -0.267 4.053 4.320 0.000 0.000 0.218 306 A C 2.511 179.981 177.584 -0.190 0.000 1.181 306 A CA 2.366 54.223 52.037 -0.301 0.000 0.627 306 A CB -0.920 17.833 19.000 -0.413 0.000 0.818 306 A HN 0.428 nan 8.150 nan 0.000 0.445 307 S N -0.935 114.733 115.700 -0.053 0.000 2.359 307 S HA -0.150 4.321 4.470 0.000 0.000 0.224 307 S C 1.917 176.480 174.600 -0.062 0.000 1.035 307 S CA 1.598 59.795 58.200 -0.004 0.000 1.018 307 S CB -0.426 62.813 63.200 0.064 0.000 0.876 307 S HN 0.350 nan 8.310 nan 0.000 0.448 308 L N 1.623 122.799 121.223 -0.078 0.000 2.046 308 L HA 0.056 4.397 4.340 0.000 0.000 0.208 308 L C 2.155 178.973 176.870 -0.088 0.000 1.077 308 L CA 1.637 56.435 54.840 -0.071 0.000 0.747 308 L CB -0.853 41.163 42.059 -0.071 0.000 0.896 308 L HN 0.428 nan 8.230 nan 0.000 0.432 309 I N -1.530 118.954 120.570 -0.143 0.000 2.163 309 I HA -0.331 3.839 4.170 0.000 0.000 0.240 309 I C 2.355 178.386 176.117 -0.144 0.000 1.081 309 I CA 1.117 62.317 61.300 -0.167 0.000 1.353 309 I CB -0.293 37.517 38.000 -0.317 0.000 1.054 309 I HN 0.197 nan 8.210 nan 0.000 0.407 310 L N 0.498 121.603 121.223 -0.197 0.000 2.046 310 L HA -0.198 4.142 4.340 0.000 0.000 0.208 310 L C 1.767 178.606 176.870 -0.052 0.000 1.077 310 L CA 1.336 56.097 54.840 -0.133 0.000 0.747 310 L CB -0.585 41.367 42.059 -0.178 0.000 0.896 310 L HN 0.380 nan 8.230 nan 0.000 0.432 311 N N -1.089 117.582 118.700 -0.048 0.000 2.336 311 N HA 0.011 4.751 4.740 0.000 0.000 0.189 311 N C -0.010 175.494 175.510 -0.010 0.000 1.113 311 N CA 0.371 53.409 53.050 -0.020 0.000 0.858 311 N CB 0.518 38.997 38.487 -0.013 0.000 0.970 311 N HN 0.165 nan 8.380 nan 0.000 0.471 312 T N 2.062 116.608 114.554 -0.013 0.000 2.874 312 T HA 0.227 4.578 4.350 0.000 0.000 0.321 312 T C -1.772 172.935 174.700 0.011 0.000 1.075 312 T CA -1.461 60.637 62.100 -0.003 0.000 0.966 312 T CB 2.386 71.248 68.868 -0.010 0.000 1.001 312 T HN -0.123 nan 8.240 nan 0.000 0.476 313 P HA -0.234 nan 4.420 nan 0.000 0.222 313 P C 1.263 178.583 177.300 0.033 0.000 1.157 313 P CA 1.454 64.568 63.100 0.024 0.000 0.905 313 P CB 0.321 32.032 31.700 0.017 0.000 0.792 314 E N -1.426 118.790 120.200 0.028 0.000 2.158 314 E HA -0.011 4.339 4.350 0.000 0.000 0.191 314 E C 2.111 178.738 176.600 0.045 0.000 0.982 314 E CA 0.634 57.053 56.400 0.031 0.000 0.823 314 E CB -1.012 28.701 29.700 0.022 0.000 0.766 314 E HN 0.262 nan 8.360 nan 0.000 0.468 315 L N 0.138 121.385 121.223 0.041 0.000 2.095 315 L HA -0.001 4.339 4.340 0.000 0.000 0.204 315 L C 2.627 179.560 176.870 0.106 0.000 1.080 315 L CA 0.859 55.728 54.840 0.049 0.000 0.759 315 L CB -0.229 41.834 42.059 0.007 0.000 0.914 315 L HN 0.083 nan 8.230 nan 0.000 0.439 316 R N 1.357 121.919 120.500 0.103 0.000 2.073 316 R HA -0.211 4.129 4.340 0.000 0.000 0.234 316 R C 2.355 178.788 176.300 0.222 0.000 1.134 316 R CA 2.041 58.262 56.100 0.202 0.000 0.952 316 R CB -0.014 30.378 30.300 0.154 0.000 0.850 316 R HN 0.370 nan 8.270 nan 0.000 0.433 317 K N 0.364 120.835 120.400 0.118 0.000 2.097 317 K HA -0.193 4.128 4.320 0.000 0.000 0.206 317 K C 1.920 178.564 176.600 0.073 0.000 1.049 317 K CA 1.862 58.191 56.287 0.071 0.000 0.933 317 K CB -0.345 32.178 32.500 0.038 0.000 0.717 317 K HN 0.304 nan 8.250 nan 0.000 0.442 318 E N 0.472 120.730 120.200 0.097 0.000 2.051 318 E HA -0.240 4.111 4.350 0.000 0.000 0.192 318 E C 1.822 178.507 176.600 0.141 0.000 0.991 318 E CA 1.220 57.677 56.400 0.096 0.000 0.799 318 E CB -0.342 29.410 29.700 0.088 0.000 0.748 318 E HN 0.507 nan 8.360 nan 0.000 0.449 319 W N 1.513 122.807 121.300 -0.010 0.000 2.304 319 W HA -0.239 4.422 4.660 0.001 0.000 0.315 319 W C 1.776 178.278 176.519 -0.029 0.000 1.233 319 W CA 2.005 59.342 57.345 -0.013 0.000 1.261 319 W CB -0.641 28.813 29.460 -0.010 0.000 1.150 319 W HN 0.152 nan 8.180 nan 0.000 0.494 320 L N -0.298 120.815 121.223 -0.183 0.000 2.131 320 L HA -0.226 4.114 4.340 0.000 0.000 0.210 320 L C 2.248 178.956 176.870 -0.270 0.000 1.092 320 L CA 1.165 55.766 54.840 -0.399 0.000 0.759 320 L CB -1.177 40.740 42.059 -0.236 0.000 0.903 320 L HN -0.122 nan 8.230 nan 0.000 0.435 321 V N -0.282 119.553 119.914 -0.132 0.000 2.358 321 V HA -0.233 3.888 4.120 0.000 0.000 0.246 321 V C 2.350 178.385 176.094 -0.099 0.000 1.047 321 V CA 1.570 63.815 62.300 -0.091 0.000 1.035 321 V CB -0.332 31.472 31.823 -0.031 0.000 0.658 321 V HN 0.441 nan 8.190 nan 0.000 0.452 322 E N -0.138 120.017 120.200 -0.074 0.000 2.077 322 E HA -0.171 4.179 4.350 0.000 0.000 0.193 322 E C 2.251 178.759 176.600 -0.154 0.000 0.989 322 E CA 1.482 57.866 56.400 -0.025 0.000 0.800 322 E CB -0.144 29.620 29.700 0.107 0.000 0.746 322 E HN 0.451 nan 8.360 nan 0.000 0.452 323 V N 1.237 120.941 119.914 -0.349 0.000 2.427 323 V HA -0.246 3.874 4.120 0.000 0.000 0.248 323 V C 2.079 177.913 176.094 -0.432 0.000 1.051 323 V CA 1.680 63.673 62.300 -0.511 0.000 1.048 323 V CB -0.315 31.037 31.823 -0.787 0.000 0.666 323 V HN 0.141 nan 8.190 nan 0.000 0.456 324 K N 0.409 120.620 120.400 -0.315 0.000 2.057 324 K HA -0.052 4.269 4.320 0.000 0.000 0.206 324 K C 2.250 178.758 176.600 -0.153 0.000 1.050 324 K CA 1.383 57.538 56.287 -0.220 0.000 0.935 324 K CB -0.754 31.648 32.500 -0.163 0.000 0.715 324 K HN 0.512 nan 8.250 nan 0.000 0.439 325 G N 0.789 109.511 108.800 -0.128 0.000 2.422 325 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 325 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 325 G C 1.452 176.306 174.900 -0.076 0.000 1.146 325 G CA 0.843 45.897 45.100 -0.077 0.000 0.769 325 G HN 0.127 nan 8.290 nan 0.000 0.547 326 M N 0.704 120.208 119.600 -0.160 0.000 2.086 326 M HA -0.010 4.470 4.480 0.000 0.000 0.261 326 M C 3.120 179.430 176.300 0.016 0.000 1.067 326 M CA 1.481 56.642 55.300 -0.233 0.000 1.116 326 M CB -0.410 31.897 32.600 -0.488 0.000 1.348 326 M HN 0.320 nan 8.290 nan 0.000 0.407 327 A N 0.371 123.164 122.820 -0.046 0.000 1.902 327 A HA -0.194 4.127 4.320 0.000 0.000 0.217 327 A C 1.755 179.368 177.584 0.048 0.000 1.181 327 A CA 2.011 54.073 52.037 0.041 0.000 0.623 327 A CB -0.778 18.168 19.000 -0.091 0.000 0.818 327 A HN 0.380 nan 8.150 nan 0.000 0.443 328 D N -0.765 119.638 120.400 0.004 0.000 2.104 328 D HA -0.168 4.472 4.640 0.000 0.000 0.194 328 D C 2.099 178.422 176.300 0.038 0.000 0.994 328 D CA 1.316 55.321 54.000 0.010 0.000 0.830 328 D CB -0.333 40.459 40.800 -0.013 0.000 0.959 328 D HN 0.467 nan 8.370 nan 0.000 0.452 329 R N 0.276 120.816 120.500 0.067 0.000 2.091 329 R HA -0.102 4.238 4.340 0.000 0.000 0.238 329 R C 2.475 178.830 176.300 0.091 0.000 1.136 329 R CA 0.854 57.007 56.100 0.087 0.000 0.959 329 R CB -0.301 30.085 30.300 0.144 0.000 0.856 329 R HN 0.201 nan 8.270 nan 0.000 0.437 330 I N 0.397 121.049 120.570 0.135 0.000 2.179 330 I HA -0.308 3.862 4.170 0.000 0.000 0.242 330 I C 2.209 178.357 176.117 0.053 0.000 1.088 330 I CA 1.251 62.613 61.300 0.102 0.000 1.357 330 I CB -0.206 37.872 38.000 0.130 0.000 1.051 330 I HN 0.179 nan 8.210 nan 0.000 0.409 331 I N 0.564 121.165 120.570 0.052 0.000 2.163 331 I HA -0.362 3.808 4.170 0.000 0.000 0.243 331 I C 2.827 178.955 176.117 0.019 0.000 1.085 331 I CA 1.988 63.307 61.300 0.032 0.000 1.347 331 I CB -0.424 37.592 38.000 0.026 0.000 1.044 331 I HN 0.328 nan 8.210 nan 0.000 0.408 332 S N 0.623 116.334 115.700 0.018 0.000 2.383 332 S HA -0.214 4.256 4.470 0.000 0.000 0.229 332 S C 2.066 176.666 174.600 -0.000 0.000 1.030 332 S CA 1.139 59.344 58.200 0.008 0.000 1.002 332 S CB -0.300 62.904 63.200 0.007 0.000 0.829 332 S HN 0.278 nan 8.310 nan 0.000 0.467 333 M N 1.360 120.960 119.600 0.000 0.000 2.200 333 M HA 0.084 4.564 4.480 0.000 0.000 0.265 333 M C 2.439 178.727 176.300 -0.020 0.000 1.066 333 M CA 1.170 56.461 55.300 -0.015 0.000 1.127 333 M CB -1.201 31.388 32.600 -0.019 0.000 1.379 333 M HN 0.419 nan 8.290 nan 0.000 0.420 334 R N -0.438 120.057 120.500 -0.009 0.000 2.083 334 R HA -0.108 4.232 4.340 0.000 0.000 0.237 334 R C 2.300 178.591 176.300 -0.016 0.000 1.137 334 R CA 1.906 57.999 56.100 -0.011 0.000 0.951 334 R CB -0.795 29.510 30.300 0.008 0.000 0.851 334 R HN 0.347 nan 8.270 nan 0.000 0.434 335 T N 1.100 115.650 114.554 -0.007 0.000 2.622 335 T HA -0.193 4.158 4.350 0.000 0.000 0.266 335 T C 1.847 176.537 174.700 -0.017 0.000 1.047 335 T CA 1.340 63.437 62.100 -0.005 0.000 1.159 335 T CB -0.171 68.697 68.868 0.000 0.000 0.863 335 T HN 0.341 nan 8.240 nan 0.000 0.422 336 Q N 0.032 119.819 119.800 -0.021 0.000 2.226 336 Q HA -0.055 4.285 4.340 0.000 0.000 0.204 336 Q C 2.314 178.283 176.000 -0.051 0.000 0.975 336 Q CA 0.845 56.631 55.803 -0.030 0.000 0.866 336 Q CB -0.283 28.440 28.738 -0.025 0.000 0.915 336 Q HN 0.326 nan 8.270 nan 0.000 0.440 337 L N -0.088 121.096 121.223 -0.065 0.000 2.005 337 L HA -0.149 4.191 4.340 0.000 0.000 0.207 337 L C 2.125 178.908 176.870 -0.145 0.000 1.072 337 L CA 1.474 56.245 54.840 -0.115 0.000 0.744 337 L CB -0.667 41.315 42.059 -0.128 0.000 0.895 337 L HN -0.048 nan 8.230 nan 0.000 0.433 338 V N -0.616 119.238 119.914 -0.101 0.000 2.282 338 V HA -0.341 3.779 4.120 0.000 0.000 0.249 338 V C 2.849 178.917 176.094 -0.045 0.000 1.057 338 V CA 2.058 64.321 62.300 -0.062 0.000 1.032 338 V CB -0.957 30.874 31.823 0.013 0.000 0.645 338 V HN 0.717 nan 8.190 nan 0.000 0.447 339 S N 0.009 115.688 115.700 -0.035 0.000 2.368 339 S HA -0.257 4.213 4.470 0.000 0.000 0.225 339 S C 1.782 176.354 174.600 -0.045 0.000 1.030 339 S CA 2.332 60.516 58.200 -0.026 0.000 0.999 339 S CB -0.600 62.588 63.200 -0.020 0.000 0.844 339 S HN 0.735 nan 8.310 nan 0.000 0.459 340 N N 0.524 119.182 118.700 -0.069 0.000 2.188 340 N HA 0.066 4.806 4.740 0.000 0.000 0.184 340 N C 1.746 177.189 175.510 -0.112 0.000 1.018 340 N CA 1.337 54.340 53.050 -0.078 0.000 0.858 340 N CB -0.245 38.195 38.487 -0.078 0.000 0.989 340 N HN 0.334 nan 8.380 nan 0.000 0.426 341 L N 1.034 122.160 121.223 -0.161 0.000 2.017 341 L HA -0.178 4.162 4.340 0.000 0.000 0.208 341 L C 2.187 178.996 176.870 -0.102 0.000 1.073 341 L CA 1.277 55.994 54.840 -0.205 0.000 0.745 341 L CB -0.275 41.527 42.059 -0.429 0.000 0.894 341 L HN 0.156 nan 8.230 nan 0.000 0.432 342 K N -0.032 120.347 120.400 -0.034 0.000 2.009 342 K HA -0.244 4.076 4.320 0.000 0.000 0.210 342 K C 2.187 178.755 176.600 -0.054 0.000 1.049 342 K CA 1.367 57.649 56.287 -0.007 0.000 0.929 342 K CB -0.296 32.214 32.500 0.017 0.000 0.714 342 K HN 0.145 nan 8.250 nan 0.000 0.440 343 K N 1.579 121.945 120.400 -0.056 0.000 2.113 343 K HA -0.216 4.104 4.320 0.000 0.000 0.208 343 K C 1.536 178.087 176.600 -0.082 0.000 1.047 343 K CA 1.640 57.894 56.287 -0.054 0.000 0.928 343 K CB 0.024 32.499 32.500 -0.040 0.000 0.716 343 K HN 0.118 nan 8.250 nan 0.000 0.446 344 E N -0.641 119.477 120.200 -0.137 0.000 2.274 344 E HA -0.060 4.291 4.350 0.000 0.000 0.194 344 E C 1.064 177.444 176.600 -0.367 0.000 0.996 344 E CA 1.042 57.317 56.400 -0.208 0.000 0.840 344 E CB 0.036 29.588 29.700 -0.246 0.000 0.772 344 E HN 0.659 nan 8.360 nan 0.000 0.491 345 G N 1.556 110.171 108.800 -0.308 0.000 2.135 345 G HA2 -0.227 3.734 3.960 0.000 0.000 0.183 345 G HA3 -0.227 3.734 3.960 0.000 0.000 0.183 345 G C 0.241 175.023 174.900 -0.197 0.000 1.004 345 G CA 0.364 45.334 45.100 -0.216 0.000 0.677 345 G HN 0.212 nan 8.290 nan 0.000 0.512 346 S N -0.069 115.512 115.700 -0.199 0.000 2.516 346 S HA 0.512 4.983 4.470 0.000 0.000 0.282 346 S C 1.676 176.336 174.600 0.100 0.000 1.286 346 S CA 0.762 59.032 58.200 0.116 0.000 1.066 346 S CB 1.069 64.514 63.200 0.408 0.000 0.884 346 S HN 0.471 nan 8.310 nan 0.000 0.491 347 S N 3.306 118.980 115.700 -0.044 0.000 2.414 347 S HA 0.027 4.497 4.470 0.000 0.000 0.227 347 S C 0.310 174.731 174.600 -0.297 0.000 1.022 347 S CA 0.625 58.696 58.200 -0.215 0.000 0.958 347 S CB -0.333 62.658 63.200 -0.349 0.000 0.797 347 S HN 0.873 nan 8.310 nan 0.000 0.493 348 H N 1.296 120.361 119.070 -0.008 0.000 2.745 348 H HA 0.197 4.753 4.556 0.000 0.000 0.373 348 H C 0.415 175.496 175.328 -0.412 0.000 1.226 348 H CA -0.121 55.744 56.048 -0.305 0.000 1.435 348 H CB 0.226 29.609 29.762 -0.632 0.000 1.461 348 H HN 0.062 nan 8.280 nan 0.000 0.616 349 N N 1.488 120.004 118.700 -0.307 0.000 2.406 349 N HA -0.001 4.739 4.740 0.000 0.000 0.251 349 N C -1.028 174.324 175.510 -0.264 0.000 1.069 349 N CA -0.433 52.510 53.050 -0.179 0.000 0.947 349 N CB 0.175 38.612 38.487 -0.083 0.000 1.111 349 N HN 0.594 nan 8.380 nan 0.000 0.497 350 W N 2.190 123.566 121.300 0.127 0.000 3.067 350 W HA 0.186 4.846 4.660 0.000 0.000 0.417 350 W C 1.774 178.226 176.519 -0.111 0.000 1.029 350 W CA -0.521 56.808 57.345 -0.026 0.000 1.992 350 W CB 0.317 29.746 29.460 -0.051 0.000 1.122 350 W HN 0.652 nan 8.180 nan 0.000 0.681 351 Q N 0.810 120.734 119.800 0.208 0.000 2.181 351 Q HA -0.306 4.035 4.340 0.000 0.000 0.205 351 Q C 2.128 178.226 176.000 0.162 0.000 0.980 351 Q CA 2.413 58.313 55.803 0.162 0.000 0.862 351 Q CB -0.487 28.333 28.738 0.137 0.000 0.905 351 Q HN 0.467 nan 8.270 nan 0.000 0.429 352 H N 0.079 119.226 119.070 0.129 0.000 2.422 352 H HA -0.113 4.443 4.556 0.000 0.000 0.298 352 H C 1.994 177.424 175.328 0.170 0.000 1.098 352 H CA 1.420 57.556 56.048 0.146 0.000 1.315 352 H CB -0.733 29.125 29.762 0.161 0.000 1.382 352 H HN 0.399 nan 8.280 nan 0.000 0.523 353 I N 1.797 122.282 120.570 -0.141 0.000 2.163 353 I HA -0.240 3.930 4.170 0.000 0.000 0.243 353 I C 2.461 178.595 176.117 0.028 0.000 1.085 353 I CA 2.218 63.487 61.300 -0.052 0.000 1.347 353 I CB -0.348 37.602 38.000 -0.083 0.000 1.044 353 I HN 0.447 nan 8.210 nan 0.000 0.408 354 T N -3.715 110.862 114.554 0.038 0.000 3.067 354 T HA 0.009 4.359 4.350 0.000 0.000 0.257 354 T C 1.355 176.094 174.700 0.065 0.000 1.105 354 T CA 0.373 62.502 62.100 0.047 0.000 1.104 354 T CB -0.083 68.809 68.868 0.041 0.000 0.925 354 T HN 0.127 nan 8.240 nan 0.000 0.498 355 D N 1.531 121.985 120.400 0.091 0.000 2.162 355 D HA 0.076 4.716 4.640 0.000 0.000 0.203 355 D C 1.049 177.416 176.300 0.111 0.000 0.967 355 D CA 0.674 54.734 54.000 0.099 0.000 0.840 355 D CB -0.171 40.704 40.800 0.125 0.000 0.972 355 D HN 0.539 nan 8.370 nan 0.000 0.482 356 Q N -0.014 119.868 119.800 0.137 0.000 2.421 356 Q HA 0.330 4.670 4.340 0.000 0.000 0.255 356 Q C -0.112 175.952 176.000 0.106 0.000 1.013 356 Q CA -0.127 55.763 55.803 0.146 0.000 0.895 356 Q CB 1.130 29.980 28.738 0.187 0.000 1.271 356 Q HN 0.165 nan 8.270 nan 0.000 0.460 357 I N -2.032 118.600 120.570 0.105 0.000 3.067 357 I HA 0.909 5.080 4.170 0.000 0.000 0.312 357 I C 0.419 176.564 176.117 0.046 0.000 1.073 357 I CA -0.358 60.990 61.300 0.080 0.000 1.016 357 I CB 1.426 39.482 38.000 0.093 0.000 1.227 357 I HN 0.716 nan 8.210 nan 0.000 0.456 358 G N 1.759 110.569 108.800 0.017 0.000 2.587 358 G HA2 -0.175 3.785 3.960 0.000 0.000 0.212 358 G HA3 -0.175 3.785 3.960 0.000 0.000 0.212 358 G C 0.082 174.830 174.900 -0.254 0.000 1.327 358 G CA -0.077 44.945 45.100 -0.130 0.000 0.898 358 G HN 0.769 nan 8.290 nan 0.000 0.551 359 M N -0.048 119.176 119.600 -0.626 0.000 2.558 359 M HA 0.298 4.778 4.480 0.000 0.000 0.255 359 M C 0.319 176.152 176.300 -0.777 0.000 1.113 359 M CA 1.035 55.844 55.300 -0.818 0.000 1.097 359 M CB -0.045 31.791 32.600 -1.274 0.000 1.426 359 M HN 0.298 nan 8.290 nan 0.000 0.488 360 F N -1.937 117.926 119.950 -0.145 0.000 2.661 360 F HA 0.523 5.050 4.527 0.000 0.000 0.347 360 F C -0.286 175.517 175.800 0.005 0.000 1.086 360 F CA -1.579 56.385 58.000 -0.061 0.000 1.016 360 F CB 0.925 39.885 39.000 -0.067 0.000 1.368 360 F HN -0.293 nan 8.300 nan 0.000 0.505 361 C N 1.179 120.668 119.300 0.315 0.000 2.481 361 C HA 0.602 5.063 4.460 0.000 0.000 0.324 361 C C -1.241 173.950 174.990 0.334 0.000 1.170 361 C CA -0.787 58.383 59.018 0.254 0.000 1.361 361 C CB -0.160 27.675 27.740 0.158 0.000 1.977 361 C HN 0.647 nan 8.230 nan 0.000 0.459 362 F N 5.884 125.917 119.950 0.138 0.000 2.359 362 F HA 0.278 4.805 4.527 0.000 0.000 0.355 362 F C 1.832 177.769 175.800 0.227 0.000 1.132 362 F CA 0.071 58.123 58.000 0.087 0.000 1.246 362 F CB 0.749 39.713 39.000 -0.060 0.000 1.569 362 F HN 0.835 nan 8.300 nan 0.000 0.561 363 T N 0.112 114.770 114.554 0.173 0.000 2.699 363 T HA -0.044 4.306 4.350 0.000 0.000 0.268 363 T C 1.847 176.652 174.700 0.175 0.000 1.036 363 T CA 1.455 63.709 62.100 0.256 0.000 1.147 363 T CB -0.703 68.280 68.868 0.192 0.000 0.862 363 T HN 1.188 nan 8.240 nan 0.000 0.446 364 G N 0.847 109.574 108.800 -0.121 0.000 2.157 364 G HA2 -0.173 3.787 3.960 0.000 0.000 0.239 364 G HA3 -0.173 3.787 3.960 0.000 0.000 0.239 364 G C -0.023 174.814 174.900 -0.106 0.000 0.982 364 G CA 0.061 45.059 45.100 -0.170 0.000 0.650 364 G HN 0.709 nan 8.290 nan 0.000 0.527 365 L N 0.217 121.410 121.223 -0.049 0.000 2.461 365 L HA 0.421 4.761 4.340 0.000 0.000 0.272 365 L C 0.983 177.817 176.870 -0.061 0.000 1.197 365 L CA -0.128 54.694 54.840 -0.029 0.000 0.836 365 L CB 0.482 42.544 42.059 0.004 0.000 1.105 365 L HN 0.084 nan 8.230 nan 0.000 0.477 366 K N 2.877 123.247 120.400 -0.049 0.000 2.090 366 K HA 0.245 4.566 4.320 0.000 0.000 0.250 366 K C -1.657 174.925 176.600 -0.030 0.000 1.004 366 K CA -1.263 54.997 56.287 -0.044 0.000 0.919 366 K CB 0.254 32.730 32.500 -0.039 0.000 1.045 366 K HN 0.214 nan 8.250 nan 0.000 0.471 367 P HA -0.157 nan 4.420 nan 0.000 0.221 367 P C -0.012 177.281 177.300 -0.011 0.000 1.145 367 P CA 1.233 64.325 63.100 -0.013 0.000 0.795 367 P CB 0.281 31.977 31.700 -0.006 0.000 0.775 368 E N -0.388 119.804 120.200 -0.013 0.000 2.158 368 E HA -0.118 4.232 4.350 0.000 0.000 0.191 368 E C 2.082 178.675 176.600 -0.011 0.000 0.982 368 E CA 0.985 57.379 56.400 -0.010 0.000 0.823 368 E CB -0.773 28.921 29.700 -0.010 0.000 0.766 368 E HN 0.423 nan 8.360 nan 0.000 0.468 369 Q N -0.045 119.746 119.800 -0.015 0.000 2.187 369 Q HA 0.004 4.344 4.340 0.000 0.000 0.199 369 Q C 2.110 178.100 176.000 -0.017 0.000 0.957 369 Q CA 0.865 56.659 55.803 -0.015 0.000 0.857 369 Q CB 0.135 28.862 28.738 -0.019 0.000 0.929 369 Q HN 0.130 nan 8.270 nan 0.000 0.453 370 V N 1.172 121.075 119.914 -0.018 0.000 2.358 370 V HA -0.246 3.874 4.120 0.000 0.000 0.246 370 V C 2.078 178.153 176.094 -0.031 0.000 1.047 370 V CA 1.889 64.176 62.300 -0.021 0.000 1.035 370 V CB -0.356 31.460 31.823 -0.012 0.000 0.658 370 V HN 0.358 nan 8.190 nan 0.000 0.452 371 E N -0.173 120.014 120.200 -0.022 0.000 2.051 371 E HA -0.224 4.126 4.350 0.000 0.000 0.192 371 E C 2.525 179.112 176.600 -0.023 0.000 0.991 371 E CA 1.212 57.597 56.400 -0.025 0.000 0.799 371 E CB -0.050 29.643 29.700 -0.012 0.000 0.748 371 E HN 0.417 nan 8.360 nan 0.000 0.449 372 R N -0.087 120.412 120.500 -0.003 0.000 2.073 372 R HA -0.152 4.188 4.340 0.000 0.000 0.234 372 R C 2.343 178.686 176.300 0.070 0.000 1.134 372 R CA 0.932 57.048 56.100 0.025 0.000 0.952 372 R CB -0.272 30.053 30.300 0.041 0.000 0.850 372 R HN 0.190 nan 8.270 nan 0.000 0.433 373 L N 0.461 121.717 121.223 0.054 0.000 2.051 373 L HA -0.229 4.111 4.340 0.000 0.000 0.214 373 L C 2.192 179.095 176.870 0.054 0.000 1.076 373 L CA 1.961 56.849 54.840 0.081 0.000 0.758 373 L CB -1.258 40.785 42.059 -0.028 0.000 0.890 373 L HN 0.245 nan 8.230 nan 0.000 0.433 374 T N -1.110 113.385 114.554 -0.098 0.000 2.737 374 T HA -0.195 4.155 4.350 0.000 0.000 0.265 374 T C 1.944 176.549 174.700 -0.159 0.000 1.038 374 T CA 1.484 63.397 62.100 -0.310 0.000 1.144 374 T CB 0.018 68.595 68.868 -0.484 0.000 0.866 374 T HN 0.276 nan 8.240 nan 0.000 0.434 375 K N 0.844 121.201 120.400 -0.073 0.000 2.103 375 K HA -0.059 4.261 4.320 0.000 0.000 0.204 375 K C 1.991 178.567 176.600 -0.041 0.000 1.052 375 K CA 1.214 57.480 56.287 -0.035 0.000 0.945 375 K CB 0.087 32.571 32.500 -0.025 0.000 0.722 375 K HN 0.398 nan 8.250 nan 0.000 0.443 376 E N -1.101 119.069 120.200 -0.050 0.000 2.216 376 E HA -0.025 4.325 4.350 0.000 0.000 0.192 376 E C 1.198 177.566 176.600 -0.386 0.000 0.973 376 E CA 0.623 56.878 56.400 -0.242 0.000 0.851 376 E CB 0.203 29.674 29.700 -0.380 0.000 0.804 376 E HN 0.256 nan 8.360 nan 0.000 0.477 377 F N 0.083 120.047 119.950 0.023 0.000 2.706 377 F HA 0.243 4.770 4.527 0.000 0.000 0.308 377 F C 0.570 176.491 175.800 0.202 0.000 1.095 377 F CA -0.164 57.901 58.000 0.110 0.000 1.244 377 F CB 0.813 39.781 39.000 -0.053 0.000 1.063 377 F HN -0.306 nan 8.300 nan 0.000 0.582 378 S N 1.240 117.083 115.700 0.237 0.000 3.749 378 S HA -0.199 4.271 4.470 0.000 0.000 0.348 378 S C -0.053 174.766 174.600 0.365 0.000 1.045 378 S CA 0.133 58.491 58.200 0.263 0.000 1.051 378 S CB -1.930 61.472 63.200 0.337 0.000 0.898 378 S HN 0.286 nan 8.310 nan 0.000 0.472 379 I N 1.881 122.557 120.570 0.177 0.000 2.328 379 I HA 0.361 4.531 4.170 0.000 0.000 0.287 379 I C -0.246 175.893 176.117 0.036 0.000 1.012 379 I CA -0.516 60.914 61.300 0.217 0.000 1.195 379 I CB 0.781 38.863 38.000 0.136 0.000 1.350 379 I HN 0.153 nan 8.210 nan 0.000 0.464 380 Y N 7.583 127.988 120.300 0.175 0.000 2.313 380 Y HA 0.601 5.151 4.550 0.001 0.000 0.332 380 Y C 0.428 176.372 175.900 0.074 0.000 1.071 380 Y CA -0.574 57.608 58.100 0.137 0.000 1.169 380 Y CB 1.182 39.762 38.460 0.200 0.000 1.192 380 Y HN 0.468 nan 8.280 nan 0.000 0.487 381 M N 0.093 119.784 119.600 0.150 0.000 2.721 381 M HA 0.635 5.115 4.480 0.000 0.000 0.271 381 M C -0.773 175.588 176.300 0.101 0.000 1.259 381 M CA -1.094 54.273 55.300 0.112 0.000 0.835 381 M CB 2.000 34.646 32.600 0.077 0.000 1.689 381 M HN 0.478 nan 8.290 nan 0.000 0.470 382 T N -1.367 113.242 114.554 0.092 0.000 2.868 382 T HA 0.351 4.702 4.350 0.000 0.000 0.292 382 T C 0.734 175.471 174.700 0.061 0.000 1.028 382 T CA -0.711 61.436 62.100 0.079 0.000 1.059 382 T CB 0.930 69.841 68.868 0.071 0.000 0.991 382 T HN 0.731 nan 8.240 nan 0.000 0.531 383 K N 0.830 121.261 120.400 0.052 0.000 2.362 383 K HA -0.079 4.241 4.320 0.000 0.000 0.200 383 K C 1.269 177.887 176.600 0.030 0.000 1.046 383 K CA 1.111 57.418 56.287 0.035 0.000 0.952 383 K CB -0.285 32.234 32.500 0.031 0.000 0.753 383 K HN 0.825 nan 8.250 nan 0.000 0.466 384 D N -0.719 119.715 120.400 0.058 0.000 2.328 384 D HA 0.022 4.662 4.640 0.000 0.000 0.226 384 D C 1.040 177.323 176.300 -0.029 0.000 1.066 384 D CA 0.633 54.676 54.000 0.071 0.000 0.861 384 D CB 0.001 40.928 40.800 0.211 0.000 0.912 384 D HN 0.192 nan 8.370 nan 0.000 0.521 385 G N 0.518 109.306 108.800 -0.021 0.000 2.141 385 G HA2 -0.325 3.635 3.960 0.000 0.000 0.242 385 G HA3 -0.325 3.635 3.960 0.000 0.000 0.242 385 G C 0.196 175.105 174.900 0.016 0.000 0.982 385 G CA -0.079 44.980 45.100 -0.070 0.000 0.662 385 G HN 0.559 nan 8.290 nan 0.000 0.527 386 R N 0.546 121.130 120.500 0.140 0.000 2.340 386 R HA 0.609 4.949 4.340 0.000 0.000 0.300 386 R C 0.522 176.914 176.300 0.155 0.000 1.069 386 R CA -0.231 55.998 56.100 0.214 0.000 0.984 386 R CB 0.179 30.558 30.300 0.133 0.000 1.003 386 R HN 0.698 nan 8.270 nan 0.000 0.459 387 I N 0.084 120.773 120.570 0.199 0.000 2.608 387 I HA 0.370 4.540 4.170 0.000 0.000 0.295 387 I C -0.558 175.729 176.117 0.284 0.000 1.049 387 I CA -0.679 60.730 61.300 0.181 0.000 1.063 387 I CB 2.384 40.443 38.000 0.098 0.000 1.248 387 I HN 0.421 nan 8.210 nan 0.000 0.424 388 S N 4.354 120.193 115.700 0.232 0.000 2.399 388 S HA 0.236 4.707 4.470 0.000 0.000 0.301 388 S C 0.667 175.265 174.600 -0.004 0.000 1.093 388 S CA -0.487 57.787 58.200 0.124 0.000 1.077 388 S CB 1.177 64.422 63.200 0.075 0.000 0.980 388 S HN 0.708 nan 8.310 nan 0.000 0.494 389 V N 5.701 125.592 119.914 -0.037 0.000 2.871 389 V HA 0.044 4.165 4.120 0.000 0.000 0.256 389 V C 2.390 178.441 176.094 -0.071 0.000 1.082 389 V CA 2.029 64.303 62.300 -0.042 0.000 1.105 389 V CB -0.898 30.913 31.823 -0.021 0.000 0.713 389 V HN 0.994 nan 8.190 nan 0.000 0.473 390 A N 0.048 122.801 122.820 -0.113 0.000 2.024 390 A HA -0.038 4.283 4.320 0.000 0.000 0.220 390 A C 2.071 179.556 177.584 -0.165 0.000 1.164 390 A CA 1.630 53.615 52.037 -0.086 0.000 0.643 390 A CB -0.810 18.124 19.000 -0.110 0.000 0.806 390 A HN 0.671 nan 8.150 nan 0.000 0.451 391 G N -0.966 107.751 108.800 -0.139 0.000 3.233 391 G HA2 0.403 4.363 3.960 0.000 0.000 0.227 391 G HA3 0.403 4.363 3.960 0.000 0.000 0.227 391 G C 0.093 174.923 174.900 -0.117 0.000 1.175 391 G CA 0.172 45.183 45.100 -0.149 0.000 0.781 391 G HN 0.219 nan 8.290 nan 0.000 0.542 392 V N 0.725 120.578 119.914 -0.102 0.000 2.539 392 V HA 0.736 4.856 4.120 0.000 0.000 0.292 392 V C 0.409 176.453 176.094 -0.083 0.000 1.045 392 V CA -0.661 61.600 62.300 -0.065 0.000 0.945 392 V CB 1.175 32.972 31.823 -0.044 0.000 0.993 392 V HN 0.338 nan 8.190 nan 0.000 0.464 393 A N 2.985 125.770 122.820 -0.058 0.000 2.346 393 A HA 0.652 4.973 4.320 0.000 0.000 0.313 393 A C 1.137 178.701 177.584 -0.033 0.000 1.140 393 A CA -0.213 51.787 52.037 -0.060 0.000 0.826 393 A CB 1.320 20.287 19.000 -0.055 0.000 1.332 393 A HN 0.716 nan 8.150 nan 0.000 0.457 394 S N 0.220 115.902 115.700 -0.030 0.000 2.400 394 S HA -0.155 4.315 4.470 0.000 0.000 0.232 394 S C 1.936 176.531 174.600 -0.008 0.000 1.025 394 S CA 1.958 60.148 58.200 -0.018 0.000 0.993 394 S CB -0.306 62.885 63.200 -0.016 0.000 0.808 394 S HN 1.010 nan 8.310 nan 0.000 0.478 395 S N 2.205 117.900 115.700 -0.008 0.000 2.527 395 S HA -0.003 4.467 4.470 0.000 0.000 0.222 395 S C 1.001 175.609 174.600 0.013 0.000 0.985 395 S CA 0.720 58.919 58.200 -0.002 0.000 0.921 395 S CB -0.305 62.888 63.200 -0.011 0.000 0.772 395 S HN 0.715 nan 8.310 nan 0.000 0.529 396 N N 0.096 118.811 118.700 0.025 0.000 2.160 396 N HA 0.172 4.913 4.740 0.000 0.000 0.226 396 N C 0.884 176.452 175.510 0.096 0.000 1.256 396 N CA 0.100 53.196 53.050 0.077 0.000 0.890 396 N CB -0.053 38.473 38.487 0.066 0.000 1.116 396 N HN 0.203 nan 8.380 nan 0.000 0.517 397 V N 0.515 120.452 119.914 0.039 0.000 2.427 397 V HA 0.014 4.134 4.120 0.000 0.000 0.248 397 V C 1.945 178.047 176.094 0.013 0.000 1.051 397 V CA 2.354 64.660 62.300 0.010 0.000 1.048 397 V CB -0.879 30.934 31.823 -0.016 0.000 0.666 397 V HN 0.391 nan 8.190 nan 0.000 0.456 398 G N -1.556 107.267 108.800 0.039 0.000 2.421 398 G HA2 -0.342 3.619 3.960 0.000 0.000 0.216 398 G HA3 -0.342 3.619 3.960 0.000 0.000 0.216 398 G C 1.519 176.471 174.900 0.088 0.000 1.171 398 G CA 1.165 46.291 45.100 0.043 0.000 0.775 398 G HN 0.624 nan 8.290 nan 0.000 0.543 399 Y N 0.800 121.104 120.300 0.006 0.000 2.128 399 Y HA -0.133 4.418 4.550 0.000 0.000 0.284 399 Y C 2.524 178.418 175.900 -0.011 0.000 1.154 399 Y CA 1.705 59.828 58.100 0.039 0.000 1.149 399 Y CB -0.424 38.073 38.460 0.062 0.000 0.976 399 Y HN 0.142 nan 8.280 nan 0.000 0.505 400 L N 0.738 121.956 121.223 -0.008 0.000 1.990 400 L HA -0.180 4.160 4.340 0.000 0.000 0.213 400 L C 2.467 179.184 176.870 -0.255 0.000 1.072 400 L CA 2.380 57.127 54.840 -0.155 0.000 0.755 400 L CB -1.498 40.526 42.059 -0.058 0.000 0.889 400 L HN 0.289 nan 8.230 nan 0.000 0.432 401 A N -1.605 121.107 122.820 -0.179 0.000 1.933 401 A HA -0.305 4.015 4.320 0.000 0.000 0.218 401 A C 2.284 179.763 177.584 -0.174 0.000 1.175 401 A CA 1.802 53.713 52.037 -0.211 0.000 0.628 401 A CB -1.071 17.830 19.000 -0.164 0.000 0.814 401 A HN 0.769 nan 8.150 nan 0.000 0.444 402 H N -0.062 118.876 119.070 -0.219 0.000 2.353 402 H HA 0.062 4.619 4.556 0.000 0.000 0.300 402 H C 2.125 177.255 175.328 -0.330 0.000 1.090 402 H CA 1.904 57.850 56.048 -0.169 0.000 1.327 402 H CB -0.251 29.447 29.762 -0.107 0.000 1.383 402 H HN 0.374 nan 8.280 nan 0.000 0.508 403 A N 0.722 123.093 122.820 -0.749 0.000 1.877 403 A HA -0.097 4.223 4.320 0.000 0.000 0.216 403 A C 2.576 179.709 177.584 -0.751 0.000 1.186 403 A CA 1.626 52.859 52.037 -1.341 0.000 0.620 403 A CB -0.885 17.181 19.000 -1.557 0.000 0.822 403 A HN 0.509 nan 8.150 nan 0.000 0.443 404 I N -1.158 119.113 120.570 -0.497 0.000 2.208 404 I HA -0.311 3.859 4.170 0.000 0.000 0.245 404 I C 2.551 178.552 176.117 -0.192 0.000 1.097 404 I CA 1.939 63.044 61.300 -0.325 0.000 1.363 404 I CB -0.457 37.309 38.000 -0.390 0.000 1.051 404 I HN 0.589 nan 8.210 nan 0.000 0.413 405 H N 0.946 119.849 119.070 -0.278 0.000 2.321 405 H HA -0.079 4.477 4.556 0.000 0.000 0.300 405 H C 1.407 176.655 175.328 -0.134 0.000 1.087 405 H CA 1.168 57.133 56.048 -0.138 0.000 1.319 405 H CB -0.041 29.636 29.762 -0.142 0.000 1.379 405 H HN 0.170 nan 8.280 nan 0.000 0.501 409 T N -0.747 113.782 114.554 -0.042 0.000 2.999 409 T HA 0.202 4.553 4.350 0.000 0.000 0.247 409 T C 0.905 175.668 174.700 0.106 0.000 1.012 409 T CA 0.450 62.581 62.100 0.051 0.000 1.048 409 T CB 0.486 69.471 68.868 0.194 0.000 1.020 409 T HN 0.350 nan 8.240 nan 0.000 0.478 410 K N 0.000 120.371 120.400 -0.048 0.000 2.780 410 K HA 0.000 4.320 4.320 0.000 0.000 0.191 410 K CA 0.000 56.222 56.287 -0.109 0.000 0.838 410 K CB 0.000 32.303 32.500 -0.329 0.000 1.064 410 K HN 0.000 nan 8.250 nan 0.000 0.543