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 1c9c_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSNPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VAXVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.153 176.300 -0.245 0.000 1.140 5 M CA 0.000 55.051 55.300 -0.415 0.000 0.988 5 M CB 0.000 32.205 32.600 -0.659 0.000 1.302 6 F N 0.754 120.703 119.950 -0.001 0.000 2.695 6 F HA 0.427 4.967 4.527 0.020 0.000 0.303 6 F C 1.630 177.429 175.800 -0.002 0.000 1.091 6 F CA -0.074 57.925 58.000 -0.001 0.000 1.300 6 F CB -0.577 38.423 39.000 -0.001 0.000 1.071 6 F HN 0.046 nan 8.300 nan 0.000 0.578 7 E N 0.429 120.683 120.200 0.091 0.000 2.265 7 E HA -0.190 4.171 4.350 0.020 0.000 0.196 7 E C 0.756 177.387 176.600 0.052 0.000 0.996 7 E CA 0.921 57.356 56.400 0.058 0.000 0.832 7 E CB -0.397 29.310 29.700 0.011 0.000 0.756 7 E HN 0.486 nan 8.360 nan 0.000 0.491 8 N N -0.343 118.390 118.700 0.055 0.000 2.235 8 N HA 0.176 4.928 4.740 0.020 0.000 0.231 8 N C -0.338 175.202 175.510 0.050 0.000 1.177 8 N CA -0.153 52.922 53.050 0.042 0.000 0.874 8 N CB 0.700 39.202 38.487 0.026 0.000 1.097 8 N HN -0.038 nan 8.380 nan 0.000 0.518 9 I N 1.198 121.813 120.570 0.075 0.000 2.556 9 I HA -0.019 4.163 4.170 0.020 0.000 0.284 9 I C 0.455 176.593 176.117 0.035 0.000 1.114 9 I CA 0.354 61.693 61.300 0.064 0.000 1.418 9 I CB 0.884 38.933 38.000 0.082 0.000 1.394 9 I HN 0.050 nan 8.210 nan 0.000 0.552 10 T N 6.170 120.736 114.554 0.021 0.000 2.869 10 T HA 0.332 4.693 4.350 0.020 0.000 0.295 10 T C 0.337 175.038 174.700 0.002 0.000 0.987 10 T CA -0.545 61.562 62.100 0.010 0.000 1.109 10 T CB 1.034 69.905 68.868 0.006 0.000 0.932 10 T HN 0.702 nan 8.240 nan 0.000 0.518 11 A N 2.604 125.424 122.820 -0.000 0.000 2.440 11 A HA 0.612 4.944 4.320 0.020 0.000 0.251 11 A C 0.749 178.327 177.584 -0.011 0.000 1.089 11 A CA -0.612 51.421 52.037 -0.007 0.000 0.779 11 A CB -0.117 18.880 19.000 -0.004 0.000 1.022 11 A HN 1.050 nan 8.150 nan 0.000 0.492 12 A N 3.596 126.406 122.820 -0.018 0.000 2.407 12 A HA 0.562 4.894 4.320 0.020 0.000 0.248 12 A C -1.834 175.739 177.584 -0.019 0.000 1.082 12 A CA -0.922 51.102 52.037 -0.022 0.000 0.785 12 A CB -0.823 18.160 19.000 -0.029 0.000 1.020 12 A HN 0.741 nan 8.150 nan 0.000 0.489 13 P HA 0.413 nan 4.420 nan 0.000 0.272 13 P C -0.340 176.948 177.300 -0.020 0.000 1.223 13 P CA -0.043 63.046 63.100 -0.019 0.000 0.784 13 P CB 0.674 32.360 31.700 -0.024 0.000 0.923 14 A N 1.631 124.444 122.820 -0.013 0.000 2.450 14 A HA 0.096 4.427 4.320 0.020 0.000 0.255 14 A C 0.405 177.980 177.584 -0.015 0.000 1.096 14 A CA -0.289 51.743 52.037 -0.008 0.000 0.778 14 A CB -0.221 18.780 19.000 0.003 0.000 1.031 14 A HN 0.601 nan 8.150 nan 0.000 0.494 15 D N 3.964 124.353 120.400 -0.018 0.000 2.450 15 D HA 0.044 4.696 4.640 0.020 0.000 0.247 15 D C -1.029 175.263 176.300 -0.013 0.000 1.162 15 D CA -1.050 52.933 54.000 -0.029 0.000 0.879 15 D CB 1.072 41.854 40.800 -0.030 0.000 1.163 15 D HN 0.327 nan 8.370 nan 0.000 0.472 16 P HA -0.153 nan 4.420 nan 0.000 0.217 16 P C 1.552 178.860 177.300 0.014 0.000 1.148 16 P CA 1.136 64.235 63.100 -0.003 0.000 0.828 16 P CB 0.424 32.116 31.700 -0.013 0.000 0.783 17 I N -1.380 119.197 120.570 0.012 0.000 2.685 17 I HA -0.063 4.119 4.170 0.020 0.000 0.251 17 I C 2.674 178.812 176.117 0.035 0.000 1.102 17 I CA 0.427 61.743 61.300 0.028 0.000 1.442 17 I CB -0.564 37.458 38.000 0.037 0.000 1.194 17 I HN -0.222 nan 8.210 nan 0.000 0.448 18 L N 0.964 122.204 121.223 0.028 0.000 2.083 18 L HA -0.106 4.246 4.340 0.020 0.000 0.209 18 L C 2.690 179.582 176.870 0.037 0.000 1.083 18 L CA 1.653 56.511 54.840 0.029 0.000 0.752 18 L CB -1.288 40.782 42.059 0.019 0.000 0.899 18 L HN 0.341 nan 8.230 nan 0.000 0.433 19 G N 0.234 109.055 108.800 0.036 0.000 2.422 19 G HA2 -0.239 3.733 3.960 0.020 0.000 0.218 19 G HA3 -0.239 3.733 3.960 0.020 0.000 0.218 19 G C 1.590 176.538 174.900 0.081 0.000 1.146 19 G CA 0.222 45.350 45.100 0.047 0.000 0.769 19 G HN 0.208 nan 8.290 nan 0.000 0.547 20 L N 1.016 122.296 121.223 0.096 0.000 2.191 20 L HA -0.019 4.333 4.340 0.020 0.000 0.212 20 L C 2.996 179.976 176.870 0.183 0.000 1.103 20 L CA 1.984 56.922 54.840 0.163 0.000 0.769 20 L CB -0.955 41.195 42.059 0.151 0.000 0.908 20 L HN 0.323 nan 8.230 nan 0.000 0.438 21 A N -0.138 122.748 122.820 0.110 0.000 1.865 21 A HA -0.249 4.083 4.320 0.020 0.000 0.217 21 A C 1.921 179.587 177.584 0.137 0.000 1.191 21 A CA 1.926 54.025 52.037 0.102 0.000 0.623 21 A CB -0.621 18.414 19.000 0.058 0.000 0.826 21 A HN 0.519 nan 8.150 nan 0.000 0.444 22 D N -0.405 120.054 120.400 0.099 0.000 2.178 22 D HA -0.106 4.545 4.640 0.020 0.000 0.201 22 D C 1.922 178.271 176.300 0.082 0.000 0.980 22 D CA 0.981 55.025 54.000 0.073 0.000 0.842 22 D CB -0.169 40.662 40.800 0.051 0.000 0.948 22 D HN 0.433 nan 8.370 nan 0.000 0.472 23 L N 0.079 121.388 121.223 0.145 0.000 2.093 23 L HA -0.141 4.211 4.340 0.020 0.000 0.208 23 L C 2.300 179.276 176.870 0.177 0.000 1.085 23 L CA 0.559 55.517 54.840 0.197 0.000 0.755 23 L CB -0.135 42.101 42.059 0.296 0.000 0.904 23 L HN -0.068 nan 8.230 nan 0.000 0.435 24 F N 0.909 120.788 119.950 -0.118 0.000 2.075 24 F HA -0.185 4.353 4.527 0.019 0.000 0.297 24 F C 1.937 177.562 175.800 -0.290 0.000 1.113 24 F CA 1.153 58.782 58.000 -0.618 0.000 1.218 24 F CB -0.235 38.388 39.000 -0.628 0.000 0.984 24 F HN -0.163 nan 8.300 nan 0.000 0.472 25 R N 0.273 120.654 120.500 -0.197 0.000 4.154 25 R HA 0.366 4.718 4.340 0.020 0.000 0.186 25 R C -0.169 176.041 176.300 -0.150 0.000 1.750 25 R CA 0.734 56.694 56.100 -0.234 0.000 1.431 25 R CB -0.624 29.641 30.300 -0.058 0.000 1.383 25 R HN 0.493 nan 8.270 nan 0.000 0.788 26 A N 1.279 123.987 122.820 -0.187 0.000 2.031 26 A HA -0.056 4.276 4.320 0.020 0.000 0.159 26 A C -0.241 177.286 177.584 -0.096 0.000 2.021 26 A CA -0.320 51.661 52.037 -0.094 0.000 1.557 26 A CB -0.086 18.898 19.000 -0.026 0.000 1.617 26 A HN 0.498 nan 8.150 nan 0.000 0.297 27 D N 2.134 122.455 120.400 -0.132 0.000 2.367 27 D HA 0.285 4.937 4.640 0.020 0.000 0.255 27 D C 0.841 177.056 176.300 -0.142 0.000 1.300 27 D CA 0.372 54.329 54.000 -0.072 0.000 0.959 27 D CB 0.797 41.611 40.800 0.023 0.000 1.064 27 D HN 0.512 nan 8.370 nan 0.000 0.509 28 E N 2.312 122.459 120.200 -0.087 0.000 2.520 28 E HA -0.072 4.290 4.350 0.020 0.000 0.201 28 E C 0.320 176.882 176.600 -0.063 0.000 1.122 28 E CA 0.146 56.494 56.400 -0.086 0.000 0.896 28 E CB -0.330 29.336 29.700 -0.057 0.000 0.891 28 E HN 0.290 nan 8.360 nan 0.000 0.533 29 R N 1.522 121.995 120.500 -0.044 0.000 2.590 29 R HA 0.156 4.508 4.340 0.020 0.000 0.274 29 R C -2.148 174.145 176.300 -0.012 0.000 1.061 29 R CA -1.443 54.652 56.100 -0.008 0.000 1.081 29 R CB 0.146 30.469 30.300 0.037 0.000 0.984 29 R HN 0.112 nan 8.270 nan 0.000 0.448 30 P HA 0.182 nan 4.420 nan 0.000 0.284 30 P C -0.139 177.183 177.300 0.037 0.000 1.343 30 P CA 0.007 63.113 63.100 0.011 0.000 0.826 30 P CB 1.246 32.952 31.700 0.010 0.000 0.956 31 G N 2.352 111.178 108.800 0.045 0.000 2.135 31 G HA2 -0.171 3.801 3.960 0.020 0.000 0.183 31 G HA3 -0.171 3.801 3.960 0.020 0.000 0.183 31 G C -0.060 174.906 174.900 0.111 0.000 1.004 31 G CA -0.525 44.618 45.100 0.070 0.000 0.677 31 G HN 0.628 nan 8.290 nan 0.000 0.512 32 K N 0.037 120.511 120.400 0.123 0.000 2.237 32 K HA 0.718 5.050 4.320 0.020 0.000 0.270 32 K C -0.040 176.726 176.600 0.276 0.000 1.015 32 K CA -0.366 56.052 56.287 0.218 0.000 0.949 32 K CB 1.343 33.947 32.500 0.173 0.000 0.976 32 K HN 0.239 nan 8.250 nan 0.000 0.472 33 I N 1.487 122.242 120.570 0.309 0.000 2.545 33 I HA 0.185 4.367 4.170 0.020 0.000 0.292 33 I C -0.910 175.261 176.117 0.090 0.000 1.040 33 I CA -1.094 60.313 61.300 0.179 0.000 1.068 33 I CB 2.034 40.101 38.000 0.111 0.000 1.251 33 I HN 0.666 nan 8.210 nan 0.000 0.424 34 N N 6.393 124.960 118.700 -0.222 0.000 2.479 34 N HA 0.427 5.179 4.740 0.020 0.000 0.261 34 N C -0.316 175.044 175.510 -0.250 0.000 0.979 34 N CA -0.374 52.381 53.050 -0.493 0.000 0.930 34 N CB 1.302 38.932 38.487 -1.428 0.000 1.172 34 N HN 0.612 nan 8.380 nan 0.000 0.499 35 L N 1.587 122.750 121.223 -0.100 0.000 2.728 35 L HA 0.394 4.746 4.340 0.020 0.000 0.238 35 L C 1.524 178.388 176.870 -0.010 0.000 1.143 35 L CA -0.101 54.703 54.840 -0.060 0.000 0.937 35 L CB 0.666 42.705 42.059 -0.033 0.000 1.225 35 L HN 0.535 nan 8.230 nan 0.000 0.507 36 G N 0.276 109.059 108.800 -0.028 0.000 3.523 36 G HA2 0.151 4.123 3.960 0.020 0.000 0.270 36 G HA3 0.151 4.123 3.960 0.020 0.000 0.270 36 G C 1.311 176.209 174.900 -0.003 0.000 1.134 36 G CA -0.248 44.861 45.100 0.015 0.000 0.825 36 G HN 0.364 nan 8.290 nan 0.000 0.534 37 I N -1.787 118.765 120.570 -0.032 0.000 2.163 37 I HA 0.137 4.319 4.170 0.020 0.000 0.240 37 I C 2.029 178.175 176.117 0.048 0.000 1.081 37 I CA 0.966 62.242 61.300 -0.040 0.000 1.353 37 I CB -0.482 37.454 38.000 -0.106 0.000 1.054 37 I HN 0.222 nan 8.210 nan 0.000 0.407 38 G N 1.086 110.004 108.800 0.197 0.000 2.148 38 G HA2 -0.209 3.763 3.960 0.020 0.000 0.254 38 G HA3 -0.209 3.763 3.960 0.020 0.000 0.254 38 G C 0.040 175.051 174.900 0.186 0.000 0.981 38 G CA 0.284 45.605 45.100 0.367 0.000 0.670 38 G HN 0.426 nan 8.290 nan 0.000 0.528 39 V N -0.398 119.525 119.914 0.015 0.000 2.962 39 V HA 0.674 4.806 4.120 0.020 0.000 0.313 39 V C -0.114 175.966 176.094 -0.023 0.000 1.099 39 V CA -1.387 60.851 62.300 -0.103 0.000 0.971 39 V CB 2.024 33.615 31.823 -0.386 0.000 1.028 39 V HN 0.411 nan 8.190 nan 0.000 0.430 40 Y N 3.911 124.220 120.300 0.016 0.000 2.336 40 Y HA 0.479 5.040 4.550 0.019 0.000 0.331 40 Y C 0.144 176.063 175.900 0.032 0.000 1.211 40 Y CA 0.273 58.404 58.100 0.050 0.000 1.346 40 Y CB 0.599 39.172 38.460 0.188 0.000 1.271 40 Y HN 0.520 nan 8.280 nan 0.000 0.538 41 K N 4.206 124.053 120.400 -0.922 0.000 2.469 41 K HA 0.224 4.556 4.320 0.020 0.000 0.254 41 K C -1.367 174.718 176.600 -0.858 0.000 0.939 41 K CA -1.049 54.879 56.287 -0.599 0.000 0.812 41 K CB 1.598 33.897 32.500 -0.334 0.000 1.301 41 K HN 0.769 nan 8.250 nan 0.000 0.433 42 D N 0.484 120.698 120.400 -0.310 0.000 0.000 42 D HA 0.046 4.698 4.640 0.020 0.000 0.000 42 D C 0.697 176.941 176.300 -0.094 0.000 0.000 42 D CA -0.288 53.648 54.000 -0.107 0.000 0.000 42 D CB 0.542 41.399 40.800 0.096 0.000 0.000 42 D HN 0.363 nan 8.370 nan 0.000 0.000 43 E N -0.859 119.325 120.200 -0.027 0.000 2.333 43 E HA -0.132 4.230 4.350 0.020 0.000 0.200 43 E C 1.233 177.820 176.600 -0.022 0.000 1.010 43 E CA 1.417 57.804 56.400 -0.023 0.000 0.841 43 E CB -0.427 29.274 29.700 0.002 0.000 0.757 43 E HN 0.571 nan 8.360 nan 0.000 0.508 44 T N -1.031 113.513 114.554 -0.016 0.000 3.065 44 T HA 0.239 4.601 4.350 0.020 0.000 0.252 44 T C 1.189 175.878 174.700 -0.018 0.000 1.099 44 T CA 0.545 62.640 62.100 -0.008 0.000 1.063 44 T CB 0.615 69.487 68.868 0.006 0.000 0.948 44 T HN 0.334 nan 8.240 nan 0.000 0.506 45 G N 1.779 110.552 108.800 -0.045 0.000 2.204 45 G HA2 -0.204 3.768 3.960 0.020 0.000 0.244 45 G HA3 -0.204 3.768 3.960 0.020 0.000 0.244 45 G C -0.294 174.583 174.900 -0.039 0.000 1.062 45 G CA -0.299 44.768 45.100 -0.055 0.000 0.798 45 G HN 0.494 nan 8.290 nan 0.000 0.496 46 K N -0.568 119.812 120.400 -0.033 0.000 2.477 46 K HA 0.686 5.018 4.320 0.020 0.000 0.255 46 K C -0.358 176.257 176.600 0.025 0.000 0.952 46 K CA -0.678 55.608 56.287 -0.001 0.000 0.826 46 K CB 1.777 34.290 32.500 0.022 0.000 1.331 46 K HN 0.017 nan 8.250 nan 0.000 0.437 47 T N 3.600 118.185 114.554 0.051 0.000 3.262 47 T HA 0.264 4.625 4.350 0.020 0.000 0.374 47 T C -2.106 172.689 174.700 0.158 0.000 1.504 47 T CA -1.244 60.934 62.100 0.129 0.000 1.158 47 T CB -0.037 68.872 68.868 0.068 0.000 1.157 47 T HN 0.389 nan 8.240 nan 0.000 0.644 48 P HA 0.351 nan 4.420 nan 0.000 0.276 48 P C -0.156 177.242 177.300 0.162 0.000 1.252 48 P CA -0.561 62.623 63.100 0.141 0.000 0.802 48 P CB 0.997 32.770 31.700 0.122 0.000 1.035 49 V N 2.521 122.513 119.914 0.130 0.000 2.498 49 V HA 0.214 4.346 4.120 0.020 0.000 0.279 49 V C 0.209 176.370 176.094 0.110 0.000 1.048 49 V CA -0.751 61.627 62.300 0.130 0.000 0.967 49 V CB -0.176 31.716 31.823 0.114 0.000 0.988 49 V HN 0.353 nan 8.190 nan 0.000 0.473 50 L N 5.488 126.779 121.223 0.113 0.000 2.506 50 L HA 0.075 4.427 4.340 0.020 0.000 0.281 50 L C 1.889 178.808 176.870 0.081 0.000 1.228 50 L CA 0.327 55.224 54.840 0.094 0.000 0.850 50 L CB 0.260 42.386 42.059 0.112 0.000 1.110 50 L HN 0.836 nan 8.230 nan 0.000 0.496 51 T N -0.261 114.331 114.554 0.063 0.000 2.821 51 T HA -0.144 4.218 4.350 0.020 0.000 0.267 51 T C 1.924 176.658 174.700 0.058 0.000 1.046 51 T CA 1.619 63.751 62.100 0.053 0.000 1.139 51 T CB -0.049 68.841 68.868 0.037 0.000 0.871 51 T HN 0.874 nan 8.240 nan 0.000 0.454 52 S N 1.956 117.699 115.700 0.071 0.000 2.382 52 S HA -0.113 4.369 4.470 0.020 0.000 0.228 52 S C 2.341 176.981 174.600 0.067 0.000 1.027 52 S CA 1.229 59.476 58.200 0.077 0.000 0.991 52 S CB -1.026 62.252 63.200 0.130 0.000 0.823 52 S HN 0.498 nan 8.310 nan 0.000 0.469 53 V N 0.130 120.093 119.914 0.082 0.000 2.548 53 V HA 0.108 4.240 4.120 0.020 0.000 0.249 53 V C 2.364 178.489 176.094 0.052 0.000 1.055 53 V CA 1.926 64.263 62.300 0.060 0.000 1.065 53 V CB -0.950 30.921 31.823 0.081 0.000 0.681 53 V HN 0.314 nan 8.190 nan 0.000 0.462 54 K N 0.842 121.280 120.400 0.065 0.000 2.097 54 K HA -0.088 4.243 4.320 0.020 0.000 0.206 54 K C 2.201 178.837 176.600 0.061 0.000 1.049 54 K CA 1.805 58.131 56.287 0.065 0.000 0.933 54 K CB -0.346 32.191 32.500 0.061 0.000 0.717 54 K HN 0.584 nan 8.250 nan 0.000 0.442 55 K N -0.736 119.696 120.400 0.053 0.000 2.057 55 K HA -0.021 4.311 4.320 0.020 0.000 0.206 55 K C 2.071 178.709 176.600 0.065 0.000 1.050 55 K CA 1.115 57.434 56.287 0.053 0.000 0.935 55 K CB -0.135 32.387 32.500 0.037 0.000 0.715 55 K HN 0.165 nan 8.250 nan 0.000 0.439 56 A N 1.703 124.546 122.820 0.039 0.000 1.972 56 A HA -0.190 4.141 4.320 0.020 0.000 0.219 56 A C 1.806 179.436 177.584 0.075 0.000 1.169 56 A CA 1.406 53.462 52.037 0.033 0.000 0.635 56 A CB -0.315 18.664 19.000 -0.035 0.000 0.810 56 A HN 0.293 nan 8.150 nan 0.000 0.446 57 E N -0.981 119.254 120.200 0.057 0.000 2.150 57 E HA -0.222 4.140 4.350 0.020 0.000 0.193 57 E C 2.165 178.827 176.600 0.102 0.000 0.985 57 E CA 1.214 57.666 56.400 0.087 0.000 0.814 57 E CB -0.080 29.696 29.700 0.126 0.000 0.752 57 E HN 0.716 nan 8.360 nan 0.000 0.466 58 Q N 0.344 120.202 119.800 0.096 0.000 2.079 58 Q HA -0.207 4.145 4.340 0.020 0.000 0.200 58 Q C 1.842 177.891 176.000 0.082 0.000 0.974 58 Q CA 1.378 57.228 55.803 0.079 0.000 0.840 58 Q CB -0.462 28.322 28.738 0.076 0.000 0.898 58 Q HN 0.366 nan 8.270 nan 0.000 0.430 59 Y N 0.323 120.624 120.300 0.002 0.000 2.128 59 Y HA -0.239 4.321 4.550 0.017 0.000 0.284 59 Y C 1.661 177.558 175.900 -0.006 0.000 1.154 59 Y CA 2.010 60.107 58.100 -0.006 0.000 1.149 59 Y CB -0.231 38.220 38.460 -0.015 0.000 0.976 59 Y HN 0.164 nan 8.280 nan 0.000 0.505 60 L N -0.880 120.362 121.223 0.030 0.000 2.017 60 L HA -0.220 4.132 4.340 0.020 0.000 0.208 60 L C 2.442 179.269 176.870 -0.070 0.000 1.073 60 L CA 1.230 56.048 54.840 -0.037 0.000 0.745 60 L CB -0.914 41.173 42.059 0.047 0.000 0.894 60 L HN 0.314 nan 8.230 nan 0.000 0.432 61 L N 0.123 121.334 121.223 -0.019 0.000 2.129 61 L HA -0.233 4.119 4.340 0.020 0.000 0.212 61 L C 2.258 179.087 176.870 -0.068 0.000 1.087 61 L CA 1.857 56.682 54.840 -0.024 0.000 0.757 61 L CB -0.455 41.605 42.059 0.002 0.000 0.896 61 L HN 0.243 nan 8.230 nan 0.000 0.434 62 E N -1.345 118.786 120.200 -0.115 0.000 2.190 62 E HA -0.071 4.291 4.350 0.020 0.000 0.191 62 E C 1.618 178.105 176.600 -0.188 0.000 0.978 62 E CA 0.884 57.202 56.400 -0.136 0.000 0.839 62 E CB 0.045 29.663 29.700 -0.137 0.000 0.787 62 E HN 0.544 nan 8.360 nan 0.000 0.473 63 N N 0.246 118.770 118.700 -0.292 0.000 2.409 63 N HA 0.008 4.759 4.740 0.020 0.000 0.174 63 N C 0.192 175.604 175.510 -0.163 0.000 1.037 63 N CA 0.232 53.107 53.050 -0.292 0.000 0.898 63 N CB 0.441 38.600 38.487 -0.546 0.000 1.010 63 N HN 0.067 nan 8.380 nan 0.000 0.445 67 T N 0.225 114.758 114.554 -0.036 0.000 2.802 67 T HA 0.587 4.949 4.350 0.020 0.000 0.311 67 T C -1.369 173.304 174.700 -0.046 0.000 1.405 67 T CA -0.590 61.486 62.100 -0.039 0.000 1.016 67 T CB 1.837 70.687 68.868 -0.031 0.000 1.352 67 T HN -0.056 nan 8.240 nan 0.000 0.498 68 K N 1.976 122.336 120.400 -0.066 0.000 2.506 68 K HA 0.223 4.555 4.320 0.020 0.000 0.204 68 K C 0.557 177.081 176.600 -0.126 0.000 1.045 68 K CA -0.315 55.923 56.287 -0.082 0.000 1.074 68 K CB 0.013 32.457 32.500 -0.093 0.000 0.842 68 K HN 0.613 nan 8.250 nan 0.000 0.514 69 N N 0.849 119.486 118.700 -0.104 0.000 2.395 69 N HA -0.074 4.678 4.740 0.020 0.000 0.246 69 N C -0.510 174.963 175.510 -0.061 0.000 1.246 69 N CA 0.045 53.025 53.050 -0.118 0.000 0.879 69 N CB 0.382 38.849 38.487 -0.033 0.000 1.098 69 N HN -0.104 nan 8.380 nan 0.000 0.444 70 Y N 1.628 121.927 120.300 -0.001 0.000 2.890 70 Y HA -0.095 4.468 4.550 0.023 0.000 0.341 70 Y C 0.918 176.819 175.900 0.002 0.000 1.269 70 Y CA 0.413 58.514 58.100 0.002 0.000 1.517 70 Y CB 0.289 38.750 38.460 0.003 0.000 1.314 70 Y HN 0.292 nan 8.280 nan 0.000 0.622 71 L N 1.689 123.030 121.223 0.197 0.000 2.448 71 L HA 0.511 4.863 4.340 0.020 0.000 0.258 71 L C 1.135 178.059 176.870 0.090 0.000 1.104 71 L CA -0.748 54.155 54.840 0.104 0.000 0.800 71 L CB 0.526 42.624 42.059 0.066 0.000 1.241 71 L HN 0.805 nan 8.230 nan 0.000 0.472 72 G N -0.197 108.640 108.800 0.062 0.000 2.606 72 G HA2 0.196 4.168 3.960 0.020 0.000 0.252 72 G HA3 0.196 4.168 3.960 0.020 0.000 0.252 72 G C 1.030 175.948 174.900 0.029 0.000 1.206 72 G CA -0.595 44.529 45.100 0.040 0.000 0.861 72 G HN 0.480 nan 8.290 nan 0.000 0.561 73 I N 0.940 121.502 120.570 -0.013 0.000 2.315 73 I HA -0.156 4.026 4.170 0.020 0.000 0.251 73 I C 2.077 178.196 176.117 0.003 0.000 1.125 73 I CA 1.564 62.836 61.300 -0.046 0.000 1.392 73 I CB -0.784 37.144 38.000 -0.120 0.000 1.065 73 I HN 0.628 nan 8.210 nan 0.000 0.424 74 D N 0.212 120.642 120.400 0.050 0.000 2.325 74 D HA 0.220 4.872 4.640 0.020 0.000 0.225 74 D C 1.165 177.559 176.300 0.158 0.000 1.096 74 D CA 0.686 54.776 54.000 0.150 0.000 0.844 74 D CB -0.067 40.923 40.800 0.315 0.000 0.925 74 D HN 0.365 nan 8.370 nan 0.000 0.513 75 G N 1.194 110.051 108.800 0.096 0.000 2.642 75 G HA2 -0.275 3.697 3.960 0.020 0.000 0.231 75 G HA3 -0.275 3.697 3.960 0.020 0.000 0.231 75 G C -0.289 174.647 174.900 0.061 0.000 1.338 75 G CA -0.251 44.878 45.100 0.049 0.000 0.883 75 G HN 0.622 nan 8.290 nan 0.000 0.570 76 I N 1.511 122.096 120.570 0.024 0.000 2.471 76 I HA 0.521 4.703 4.170 0.020 0.000 0.286 76 I C -0.642 175.550 176.117 0.125 0.000 1.079 76 I CA -1.404 59.929 61.300 0.056 0.000 1.398 76 I CB 1.616 39.623 38.000 0.010 0.000 1.403 76 I HN 0.296 nan 8.210 nan 0.000 0.530 77 P HA -0.182 nan 4.420 nan 0.000 0.215 77 P C 1.148 178.492 177.300 0.073 0.000 1.157 77 P CA 1.306 64.456 63.100 0.083 0.000 0.874 77 P CB 0.112 31.845 31.700 0.056 0.000 0.790 78 E N -1.474 118.763 120.200 0.061 0.000 2.085 78 E HA -0.187 4.175 4.350 0.020 0.000 0.194 78 E C 1.870 178.489 176.600 0.033 0.000 0.994 78 E CA 0.957 57.375 56.400 0.030 0.000 0.801 78 E CB -0.885 28.824 29.700 0.014 0.000 0.743 78 E HN 0.248 nan 8.360 nan 0.000 0.453 79 F N 1.050 120.951 119.950 -0.081 0.000 2.095 79 F HA -0.166 4.372 4.527 0.019 0.000 0.298 79 F C 2.187 177.952 175.800 -0.058 0.000 1.104 79 F CA 2.113 60.044 58.000 -0.114 0.000 1.232 79 F CB -0.662 38.269 39.000 -0.115 0.000 0.987 79 F HN 0.025 nan 8.300 nan 0.000 0.475 80 G N 0.447 109.305 108.800 0.096 0.000 2.459 80 G HA2 -0.337 3.635 3.960 0.020 0.000 0.217 80 G HA3 -0.337 3.635 3.960 0.020 0.000 0.217 80 G C 1.830 176.684 174.900 -0.076 0.000 1.183 80 G CA 0.907 46.012 45.100 0.007 0.000 0.776 80 G HN 0.430 nan 8.290 nan 0.000 0.552 81 R N -0.222 120.252 120.500 -0.043 0.000 2.083 81 R HA -0.120 4.232 4.340 0.020 0.000 0.237 81 R C 2.520 178.773 176.300 -0.079 0.000 1.137 81 R CA 1.925 57.999 56.100 -0.043 0.000 0.951 81 R CB -0.925 29.361 30.300 -0.024 0.000 0.851 81 R HN 0.358 nan 8.270 nan 0.000 0.434 82 C N 0.603 119.826 119.300 -0.128 0.000 2.425 82 C HA -0.086 4.386 4.460 0.020 0.000 0.277 82 C C 3.063 177.944 174.990 -0.183 0.000 1.280 82 C CA 1.534 60.457 59.018 -0.158 0.000 1.744 82 C CB -1.026 26.587 27.740 -0.212 0.000 1.989 82 C HN 0.785 nan 8.230 nan 0.000 0.491 83 T N -1.166 113.222 114.554 -0.276 0.000 2.857 83 T HA -0.191 4.171 4.350 0.020 0.000 0.266 83 T C 1.665 176.261 174.700 -0.173 0.000 1.048 83 T CA 1.403 63.367 62.100 -0.227 0.000 1.139 83 T CB -0.444 68.231 68.868 -0.321 0.000 0.874 83 T HN 0.650 nan 8.240 nan 0.000 0.455 84 Q N 0.744 120.469 119.800 -0.125 0.000 2.084 84 Q HA -0.113 4.239 4.340 0.020 0.000 0.202 84 Q C 2.473 178.456 176.000 -0.028 0.000 0.978 84 Q CA 1.799 57.570 55.803 -0.053 0.000 0.844 84 Q CB -0.163 28.611 28.738 0.061 0.000 0.898 84 Q HN 0.719 nan 8.270 nan 0.000 0.426 85 E N 0.404 120.590 120.200 -0.022 0.000 2.150 85 E HA -0.121 4.241 4.350 0.020 0.000 0.193 85 E C 1.997 178.588 176.600 -0.015 0.000 0.985 85 E CA 0.447 56.849 56.400 0.003 0.000 0.814 85 E CB 0.047 29.746 29.700 -0.002 0.000 0.752 85 E HN 0.311 nan 8.360 nan 0.000 0.466 86 L N 0.328 121.523 121.223 -0.046 0.000 2.072 86 L HA -0.176 4.176 4.340 0.020 0.000 0.205 86 L C 2.003 178.831 176.870 -0.070 0.000 1.079 86 L CA 0.637 55.461 54.840 -0.026 0.000 0.752 86 L CB 0.024 42.081 42.059 -0.002 0.000 0.906 86 L HN 0.190 nan 8.230 nan 0.000 0.436 87 L N -1.416 119.686 121.223 -0.202 0.000 2.049 87 L HA -0.098 4.254 4.340 0.020 0.000 0.203 87 L C 1.876 178.512 176.870 -0.390 0.000 1.074 87 L CA 1.818 56.437 54.840 -0.368 0.000 0.749 87 L CB -0.759 40.831 42.059 -0.781 0.000 0.907 87 L HN 0.067 nan 8.230 nan 0.000 0.439 88 F N -0.399 119.540 119.950 -0.017 0.000 2.727 88 F HA 0.532 5.071 4.527 0.021 0.000 0.302 88 F C 1.198 176.984 175.800 -0.023 0.000 1.097 88 F CA -0.053 57.925 58.000 -0.037 0.000 1.330 88 F CB -0.639 38.337 39.000 -0.040 0.000 1.084 88 F HN 0.087 nan 8.300 nan 0.000 0.578 89 G N 0.435 109.303 108.800 0.113 0.000 2.784 89 G HA2 -0.184 3.788 3.960 0.020 0.000 0.686 89 G HA3 -0.184 3.788 3.960 0.020 0.000 0.686 89 G C 0.282 175.222 174.900 0.068 0.000 1.156 89 G CA -0.826 44.319 45.100 0.076 0.000 0.757 89 G HN 0.040 nan 8.290 nan 0.000 0.642 90 K N 0.863 121.288 120.400 0.042 0.000 2.113 90 K HA 0.002 4.334 4.320 0.020 0.000 0.208 90 K C 2.388 179.005 176.600 0.030 0.000 1.047 90 K CA 2.254 58.560 56.287 0.032 0.000 0.928 90 K CB -0.134 32.379 32.500 0.022 0.000 0.716 90 K HN 1.080 nan 8.250 nan 0.000 0.446 91 G N -0.269 108.548 108.800 0.029 0.000 3.605 91 G HA2 0.046 4.018 3.960 0.020 0.000 0.277 91 G HA3 0.046 4.018 3.960 0.020 0.000 0.277 91 G C -0.296 174.617 174.900 0.021 0.000 1.093 91 G CA -0.329 44.783 45.100 0.021 0.000 0.821 91 G HN 0.195 nan 8.290 nan 0.000 0.532 92 S N 0.113 115.836 115.700 0.037 0.000 2.558 92 S HA 0.314 4.796 4.470 0.020 0.000 0.291 92 S C 1.905 176.503 174.600 -0.003 0.000 1.306 92 S CA 0.363 58.581 58.200 0.030 0.000 1.056 92 S CB 0.964 64.211 63.200 0.078 0.000 0.836 92 S HN 0.546 nan 8.310 nan 0.000 0.504 93 A N 5.304 128.108 122.820 -0.025 0.000 1.930 93 A HA 0.030 4.362 4.320 0.020 0.000 0.217 93 A C 2.099 179.643 177.584 -0.066 0.000 1.175 93 A CA 1.147 53.160 52.037 -0.039 0.000 0.627 93 A CB -0.651 18.325 19.000 -0.040 0.000 0.815 93 A HN 0.882 nan 8.150 nan 0.000 0.443 94 L N -0.653 120.499 121.223 -0.118 0.000 2.127 94 L HA -0.189 4.163 4.340 0.020 0.000 0.211 94 L C 2.378 179.182 176.870 -0.110 0.000 1.089 94 L CA 1.216 55.944 54.840 -0.186 0.000 0.757 94 L CB -0.649 41.143 42.059 -0.444 0.000 0.899 94 L HN 0.409 nan 8.230 nan 0.000 0.434 95 I N -0.249 120.293 120.570 -0.047 0.000 2.277 95 I HA -0.214 3.968 4.170 0.020 0.000 0.243 95 I C 1.989 178.097 176.117 -0.015 0.000 1.094 95 I CA 1.303 62.600 61.300 -0.005 0.000 1.393 95 I CB -0.317 37.705 38.000 0.036 0.000 1.078 95 I HN 0.302 nan 8.210 nan 0.000 0.417 96 N N 0.743 119.434 118.700 -0.015 0.000 2.188 96 N HA -0.176 4.576 4.740 0.020 0.000 0.184 96 N C 0.916 176.414 175.510 -0.019 0.000 1.018 96 N CA 1.063 54.105 53.050 -0.014 0.000 0.858 96 N CB 0.027 38.508 38.487 -0.010 0.000 0.989 96 N HN 0.221 nan 8.380 nan 0.000 0.426 97 D N 0.512 120.895 120.400 -0.029 0.000 2.363 97 D HA -0.010 4.641 4.640 0.020 0.000 0.226 97 D C 0.072 176.353 176.300 -0.031 0.000 1.020 97 D CA 0.523 54.506 54.000 -0.029 0.000 0.892 97 D CB 0.056 40.834 40.800 -0.035 0.000 0.900 97 D HN -0.081 nan 8.370 nan 0.000 0.531 98 K N -0.124 120.255 120.400 -0.035 0.000 3.148 98 K HA -0.235 4.096 4.320 0.020 0.000 0.267 98 K C 0.408 176.979 176.600 -0.049 0.000 0.996 98 K CA 0.212 56.476 56.287 -0.039 0.000 0.737 98 K CB -1.294 31.189 32.500 -0.028 0.000 1.308 98 K HN 0.241 nan 8.250 nan 0.000 0.470 99 R N -0.919 119.543 120.500 -0.065 0.000 2.300 99 R HA 0.261 4.613 4.340 0.020 0.000 0.199 99 R C 0.589 176.840 176.300 -0.083 0.000 0.920 99 R CA 0.670 56.730 56.100 -0.067 0.000 1.046 99 R CB 0.575 30.828 30.300 -0.079 0.000 0.984 99 R HN 0.323 nan 8.270 nan 0.000 0.493 100 A N 1.145 123.910 122.820 -0.093 0.000 2.320 100 A HA 0.677 5.009 4.320 0.020 0.000 0.334 100 A C -0.553 176.938 177.584 -0.155 0.000 1.147 100 A CA -0.674 51.313 52.037 -0.085 0.000 0.820 100 A CB 1.040 20.035 19.000 -0.008 0.000 1.218 100 A HN 0.002 nan 8.150 nan 0.000 0.482 101 R N 0.820 121.165 120.500 -0.257 0.000 2.533 101 R HA 0.522 4.874 4.340 0.020 0.000 0.288 101 R C -1.489 174.509 176.300 -0.504 0.000 1.039 101 R CA -0.321 55.420 56.100 -0.597 0.000 0.909 101 R CB 1.796 31.387 30.300 -1.182 0.000 1.195 101 R HN 0.749 nan 8.270 nan 0.000 0.438 102 T N 1.294 115.656 114.554 -0.319 0.000 2.823 102 T HA 0.687 5.049 4.350 0.020 0.000 0.279 102 T C -0.559 174.264 174.700 0.204 0.000 0.998 102 T CA -0.574 61.516 62.100 -0.016 0.000 0.994 102 T CB 1.842 70.725 68.868 0.024 0.000 0.960 102 T HN 0.591 nan 8.240 nan 0.000 0.448 103 A N 2.941 125.971 122.820 0.350 0.000 2.318 103 A HA 0.605 4.937 4.320 0.020 0.000 0.317 103 A C -0.086 177.682 177.584 0.308 0.000 1.159 103 A CA -0.765 51.508 52.037 0.393 0.000 0.799 103 A CB 0.994 20.212 19.000 0.364 0.000 1.194 103 A HN 0.785 nan 8.150 nan 0.000 0.479 104 Q N 1.576 121.544 119.800 0.280 0.000 2.332 104 Q HA 0.446 4.798 4.340 0.020 0.000 0.263 104 Q C -0.005 176.071 176.000 0.128 0.000 0.979 104 Q CA 0.486 56.408 55.803 0.198 0.000 0.885 104 Q CB 0.539 29.223 28.738 -0.090 0.000 1.218 104 Q HN 0.860 nan 8.270 nan 0.000 0.405 105 T N 0.509 115.116 114.554 0.089 0.000 2.865 105 T HA 0.524 4.885 4.350 0.020 0.000 0.294 105 T C -2.737 171.900 174.700 -0.105 0.000 1.119 105 T CA -2.144 59.979 62.100 0.037 0.000 1.007 105 T CB 1.654 70.588 68.868 0.110 0.000 1.225 105 T HN 0.397 nan 8.240 nan 0.000 0.515 106 P HA 0.411 nan 4.420 nan 0.000 0.241 106 P C 0.673 177.905 177.300 -0.113 0.000 1.760 106 P CA 1.134 64.086 63.100 -0.246 0.000 1.081 106 P CB -0.386 31.060 31.700 -0.423 0.000 1.975 107 G N 1.752 110.517 108.800 -0.059 0.000 2.796 107 G HA2 -0.124 3.848 3.960 0.020 0.000 0.571 107 G HA3 -0.124 3.848 3.960 0.020 0.000 0.571 107 G C 1.047 175.940 174.900 -0.012 0.000 1.370 107 G CA -0.511 44.573 45.100 -0.027 0.000 0.856 107 G HN 0.397 nan 8.290 nan 0.000 0.538 108 G N -1.516 107.264 108.800 -0.035 0.000 2.394 108 G HA2 0.108 4.079 3.960 0.020 0.000 0.215 108 G HA3 0.108 4.079 3.960 0.020 0.000 0.215 108 G C 1.884 176.808 174.900 0.039 0.000 1.165 108 G CA 2.317 47.401 45.100 -0.026 0.000 0.784 108 G HN 1.332 nan 8.290 nan 0.000 0.535 109 T N 1.099 115.693 114.554 0.067 0.000 2.759 109 T HA -0.074 4.287 4.350 0.020 0.000 0.269 109 T C 2.450 177.191 174.700 0.068 0.000 1.042 109 T CA 1.423 63.605 62.100 0.137 0.000 1.140 109 T CB -0.459 68.524 68.868 0.191 0.000 0.864 109 T HN 0.346 nan 8.240 nan 0.000 0.455 110 G N 0.745 109.567 108.800 0.037 0.000 2.443 110 G HA2 0.071 4.043 3.960 0.020 0.000 0.219 110 G HA3 0.071 4.043 3.960 0.020 0.000 0.219 110 G C 1.746 176.697 174.900 0.085 0.000 1.131 110 G CA 0.729 45.847 45.100 0.031 0.000 0.775 110 G HN 0.584 nan 8.290 nan 0.000 0.547 111 A N 0.451 123.322 122.820 0.084 0.000 1.929 111 A HA 0.215 4.547 4.320 0.020 0.000 0.216 111 A C 2.363 180.023 177.584 0.126 0.000 1.176 111 A CA 0.842 52.949 52.037 0.116 0.000 0.628 111 A CB -0.268 18.795 19.000 0.105 0.000 0.816 111 A HN 0.341 nan 8.150 nan 0.000 0.444 112 L N -1.139 120.144 121.223 0.100 0.000 2.072 112 L HA -0.118 4.234 4.340 0.020 0.000 0.205 112 L C 2.720 179.604 176.870 0.024 0.000 1.079 112 L CA 1.504 56.386 54.840 0.069 0.000 0.752 112 L CB -0.362 41.701 42.059 0.007 0.000 0.906 112 L HN 0.367 nan 8.230 nan 0.000 0.436 113 R N 0.725 121.236 120.500 0.019 0.000 2.096 113 R HA -0.138 4.214 4.340 0.020 0.000 0.235 113 R C 2.127 178.491 176.300 0.107 0.000 1.127 113 R CA 2.018 58.137 56.100 0.031 0.000 0.968 113 R CB -0.870 29.452 30.300 0.037 0.000 0.861 113 R HN 0.358 nan 8.270 nan 0.000 0.440 114 V N -1.420 118.579 119.914 0.142 0.000 2.453 114 V HA 0.054 4.186 4.120 0.020 0.000 0.247 114 V C 2.102 178.318 176.094 0.204 0.000 1.048 114 V CA 1.611 64.006 62.300 0.158 0.000 1.049 114 V CB -1.032 30.885 31.823 0.155 0.000 0.672 114 V HN 0.309 nan 8.190 nan 0.000 0.457 115 A N 0.791 123.743 122.820 0.219 0.000 1.898 115 A HA 0.116 4.447 4.320 0.020 0.000 0.216 115 A C 2.535 180.332 177.584 0.355 0.000 1.181 115 A CA 2.308 54.529 52.037 0.307 0.000 0.620 115 A CB -1.141 18.032 19.000 0.288 0.000 0.819 115 A HN 0.986 nan 8.150 nan 0.000 0.442 116 A N 0.247 123.241 122.820 0.291 0.000 1.865 116 A HA -0.214 4.118 4.320 0.020 0.000 0.217 116 A C 1.804 179.513 177.584 0.207 0.000 1.191 116 A CA 1.939 54.150 52.037 0.290 0.000 0.623 116 A CB -0.661 18.478 19.000 0.231 0.000 0.826 116 A HN 0.472 nan 8.150 nan 0.000 0.444 117 D N -1.089 119.416 120.400 0.176 0.000 2.117 117 D HA -0.130 4.522 4.640 0.020 0.000 0.197 117 D C 1.669 178.063 176.300 0.157 0.000 0.987 117 D CA 1.474 55.554 54.000 0.134 0.000 0.829 117 D CB -0.492 40.373 40.800 0.109 0.000 0.961 117 D HN 0.512 nan 8.370 nan 0.000 0.460 118 F N 1.440 121.431 119.950 0.068 0.000 2.075 118 F HA -0.197 4.342 4.527 0.021 0.000 0.297 118 F C 2.001 177.846 175.800 0.075 0.000 1.113 118 F CA 0.963 59.001 58.000 0.063 0.000 1.218 118 F CB -0.420 38.627 39.000 0.079 0.000 0.984 118 F HN -0.158 nan 8.300 nan 0.000 0.472 119 L N 1.189 122.361 121.223 -0.084 0.000 1.989 119 L HA -0.141 4.211 4.340 0.020 0.000 0.211 119 L C 2.774 179.557 176.870 -0.144 0.000 1.071 119 L CA 2.143 56.864 54.840 -0.199 0.000 0.749 119 L CB -1.840 40.264 42.059 0.074 0.000 0.890 119 L HN 0.325 nan 8.230 nan 0.000 0.431 120 A N -1.600 121.204 122.820 -0.028 0.000 2.070 120 A HA -0.153 4.179 4.320 0.020 0.000 0.220 120 A C 2.041 179.600 177.584 -0.043 0.000 1.159 120 A CA 1.423 53.451 52.037 -0.015 0.000 0.656 120 A CB -0.260 18.759 19.000 0.032 0.000 0.800 120 A HN 0.311 nan 8.150 nan 0.000 0.453 121 K N -0.800 119.558 120.400 -0.070 0.000 2.367 121 K HA 0.178 4.510 4.320 0.020 0.000 0.195 121 K C 0.385 176.922 176.600 -0.104 0.000 1.060 121 K CA 0.244 56.494 56.287 -0.061 0.000 1.022 121 K CB 0.150 32.639 32.500 -0.020 0.000 0.894 121 K HN 0.456 nan 8.250 nan 0.000 0.540 122 N N 1.005 119.571 118.700 -0.224 0.000 2.177 122 N HA 0.024 4.775 4.740 0.020 0.000 0.218 122 N C 0.070 175.440 175.510 -0.233 0.000 1.182 122 N CA 0.252 53.155 53.050 -0.244 0.000 0.882 122 N CB 1.566 39.841 38.487 -0.354 0.000 1.052 122 N HN 0.240 nan 8.380 nan 0.000 0.519 123 T N -2.953 111.481 114.554 -0.200 0.000 2.754 123 T HA 0.234 4.596 4.350 0.020 0.000 0.296 123 T C 0.692 175.355 174.700 -0.062 0.000 1.205 123 T CA -0.557 61.469 62.100 -0.122 0.000 1.009 123 T CB 1.293 70.079 68.868 -0.136 0.000 1.368 123 T HN -0.087 nan 8.240 nan 0.000 0.509 124 S N -0.447 115.238 115.700 -0.025 0.000 2.631 124 S HA 0.260 4.742 4.470 0.020 0.000 0.217 124 S C 0.728 175.332 174.600 0.008 0.000 0.958 124 S CA -0.167 58.031 58.200 -0.003 0.000 0.920 124 S CB -0.585 62.623 63.200 0.014 0.000 0.776 124 S HN 0.947 nan 8.310 nan 0.000 0.517 125 V N 2.550 122.464 119.914 0.001 0.000 2.649 125 V HA 0.573 4.705 4.120 0.020 0.000 0.292 125 V C -0.390 175.704 176.094 -0.001 0.000 1.055 125 V CA -0.443 61.865 62.300 0.013 0.000 1.023 125 V CB 0.901 32.736 31.823 0.019 0.000 0.992 125 V HN 0.666 nan 8.190 nan 0.000 0.480 134 W N 3.835 124.958 121.300 -0.295 0.000 2.335 134 W HA 0.751 5.422 4.660 0.019 0.000 0.307 134 W C -0.184 176.285 176.519 -0.083 0.000 1.117 134 W CA -0.414 56.837 57.345 -0.158 0.000 1.228 134 W CB 1.686 31.027 29.460 -0.198 0.000 1.240 134 W HN 0.389 nan 8.180 nan 0.000 0.468 135 V N 3.424 123.346 119.914 0.013 0.000 2.769 135 V HA 0.431 4.563 4.120 0.020 0.000 0.312 135 V C 0.268 176.080 176.094 -0.471 0.000 1.061 135 V CA -1.095 61.133 62.300 -0.119 0.000 0.931 135 V CB 1.907 33.682 31.823 -0.080 0.000 1.010 135 V HN 0.563 nan 8.190 nan 0.000 0.433 136 S N 2.559 117.823 115.700 -0.728 0.000 2.600 136 S HA 0.322 4.804 4.470 0.020 0.000 0.265 136 S C -0.218 174.160 174.600 -0.370 0.000 1.325 136 S CA -0.408 57.201 58.200 -0.985 0.000 1.002 136 S CB 0.721 63.417 63.200 -0.840 0.000 0.921 136 S HN 0.747 nan 8.310 nan 0.000 0.554 137 N N 2.093 120.667 118.700 -0.210 0.000 2.483 137 N HA 0.518 5.270 4.740 0.020 0.000 0.267 137 N C -2.731 172.847 175.510 0.112 0.000 0.998 137 N CA -1.945 51.097 53.050 -0.014 0.000 0.918 137 N CB 1.674 40.177 38.487 0.026 0.000 1.215 137 N HN 0.480 nan 8.380 nan 0.000 0.500 138 P HA 0.424 nan 4.420 nan 0.000 0.297 138 P C -0.706 176.616 177.300 0.036 0.000 1.307 138 P CA -0.378 62.773 63.100 0.086 0.000 0.773 138 P CB 1.600 33.395 31.700 0.157 0.000 1.265 139 S N -2.227 113.504 115.700 0.051 0.000 2.727 139 S HA 0.396 4.878 4.470 0.020 0.000 0.278 139 S C -1.987 172.711 174.600 0.164 0.000 1.186 139 S CA -0.655 57.614 58.200 0.115 0.000 0.836 139 S CB -0.035 63.316 63.200 0.252 0.000 1.186 139 S HN 0.440 nan 8.310 nan 0.000 0.499 140 W N 3.520 124.813 121.300 -0.012 0.000 2.381 140 W HA 0.392 5.064 4.660 0.020 0.000 0.321 140 W C -2.308 174.132 176.519 -0.131 0.000 1.407 140 W CA -1.618 55.613 57.345 -0.191 0.000 1.274 140 W CB 0.190 29.396 29.460 -0.423 0.000 1.310 140 W HN 0.530 nan 8.180 nan 0.000 0.551 141 P HA -0.282 nan 4.420 nan 0.000 0.217 141 P C 1.323 178.314 177.300 -0.515 0.000 1.148 141 P CA 1.961 64.874 63.100 -0.313 0.000 0.834 141 P CB 0.246 31.801 31.700 -0.242 0.000 0.783 142 N N -1.798 116.235 118.700 -1.112 0.000 2.512 142 N HA -0.118 4.634 4.740 0.020 0.000 0.183 142 N C 1.479 176.566 175.510 -0.705 0.000 1.073 142 N CA 0.768 53.163 53.050 -1.093 0.000 0.911 142 N CB -0.566 36.862 38.487 -1.764 0.000 0.964 142 N HN 0.308 nan 8.380 nan 0.000 0.447 143 H N -0.337 118.442 119.070 -0.485 0.000 2.319 143 H HA -0.097 4.471 4.556 0.020 0.000 0.299 143 H C 1.996 177.286 175.328 -0.063 0.000 1.092 143 H CA 1.327 57.284 56.048 -0.153 0.000 1.302 143 H CB 0.219 30.064 29.762 0.137 0.000 1.373 143 H HN 0.131 nan 8.280 nan 0.000 0.497 144 K N 0.572 121.031 120.400 0.097 0.000 2.009 144 K HA -0.150 4.182 4.320 0.020 0.000 0.210 144 K C 2.323 178.928 176.600 0.009 0.000 1.049 144 K CA 1.725 58.063 56.287 0.085 0.000 0.929 144 K CB -0.047 32.456 32.500 0.003 0.000 0.714 144 K HN 0.171 nan 8.250 nan 0.000 0.440 145 S N 0.724 116.364 115.700 -0.100 0.000 2.383 145 S HA -0.134 4.347 4.470 0.020 0.000 0.229 145 S C 2.053 176.580 174.600 -0.122 0.000 1.030 145 S CA 1.461 59.592 58.200 -0.116 0.000 1.002 145 S CB -0.306 62.791 63.200 -0.171 0.000 0.829 145 S HN 0.131 nan 8.310 nan 0.000 0.467 146 V N 1.098 120.886 119.914 -0.210 0.000 2.270 146 V HA -0.142 3.989 4.120 0.020 0.000 0.245 146 V C 2.005 177.975 176.094 -0.206 0.000 1.043 146 V CA 1.705 63.848 62.300 -0.262 0.000 1.014 146 V CB -0.859 30.710 31.823 -0.422 0.000 0.645 146 V HN 0.380 nan 8.190 nan 0.000 0.447 147 F N 0.835 120.785 119.950 0.000 0.000 2.134 147 F HA -0.109 4.431 4.527 0.021 0.000 0.299 147 F C 2.242 178.029 175.800 -0.021 0.000 1.097 147 F CA 1.555 59.552 58.000 -0.005 0.000 1.264 147 F CB -1.157 37.829 39.000 -0.023 0.000 1.001 147 F HN 0.203 nan 8.300 nan 0.000 0.479 148 N N -0.196 118.581 118.700 0.129 0.000 2.120 148 N HA -0.179 4.573 4.740 0.020 0.000 0.188 148 N C 1.969 177.497 175.510 0.031 0.000 1.024 148 N CA 1.363 54.446 53.050 0.055 0.000 0.852 148 N CB -0.200 38.296 38.487 0.015 0.000 1.003 148 N HN 0.260 nan 8.380 nan 0.000 0.424 149 S N 0.504 116.212 115.700 0.012 0.000 2.419 149 S HA -0.031 4.451 4.470 0.020 0.000 0.233 149 S C 1.873 176.487 174.600 0.023 0.000 1.016 149 S CA 0.858 59.060 58.200 0.004 0.000 0.974 149 S CB -0.144 63.047 63.200 -0.017 0.000 0.786 149 S HN 0.331 nan 8.310 nan 0.000 0.492 150 A N 0.757 123.605 122.820 0.048 0.000 2.208 150 A HA 0.556 4.887 4.320 0.020 0.000 0.209 150 A C 1.786 179.403 177.584 0.055 0.000 1.161 150 A CA 0.591 52.666 52.037 0.064 0.000 0.782 150 A CB -1.008 18.059 19.000 0.111 0.000 0.816 150 A HN 1.525 nan 8.150 nan 0.000 0.477 151 G N -2.045 106.782 108.800 0.045 0.000 2.141 151 G HA2 -0.157 3.815 3.960 0.020 0.000 0.231 151 G HA3 -0.157 3.815 3.960 0.020 0.000 0.231 151 G C -0.045 174.871 174.900 0.026 0.000 0.984 151 G CA 0.285 45.402 45.100 0.028 0.000 0.660 151 G HN 0.297 nan 8.290 nan 0.000 0.525 155 V N 3.654 123.447 119.914 -0.201 0.000 2.409 155 V HA 0.563 4.694 4.120 0.020 0.000 0.291 155 V C 0.075 175.939 176.094 -0.383 0.000 1.020 155 V CA -0.741 61.398 62.300 -0.269 0.000 0.848 155 V CB 1.532 33.281 31.823 -0.123 0.000 0.990 155 V HN 0.356 nan 8.190 nan 0.000 0.430 156 R N 2.940 123.047 120.500 -0.656 0.000 2.778 156 R HA 0.651 5.003 4.340 0.020 0.000 0.277 156 R C -0.662 175.267 176.300 -0.619 0.000 0.977 156 R CA -0.677 54.887 56.100 -0.893 0.000 0.950 156 R CB 2.609 31.718 30.300 -1.985 0.000 1.165 156 R HN 0.727 nan 8.270 nan 0.000 0.474 157 E N 1.782 121.797 120.200 -0.308 0.000 2.195 157 E HA 0.291 4.652 4.350 0.020 0.000 0.271 157 E C -1.031 175.741 176.600 0.287 0.000 0.923 157 E CA -0.745 55.632 56.400 -0.037 0.000 0.790 157 E CB 1.834 31.497 29.700 -0.062 0.000 1.155 157 E HN 0.430 nan 8.360 nan 0.000 0.402 158 Y N -0.205 120.262 120.300 0.277 0.000 2.487 158 Y HA 0.738 5.300 4.550 0.020 0.000 0.337 158 Y C -0.093 175.917 175.900 0.184 0.000 1.076 158 Y CA -1.512 56.739 58.100 0.253 0.000 1.115 158 Y CB 0.717 39.275 38.460 0.164 0.000 1.235 158 Y HN 0.495 nan 8.280 nan 0.000 0.468 159 A N 2.193 125.201 122.820 0.314 0.000 2.466 159 A HA 0.319 4.651 4.320 0.020 0.000 0.238 159 A C -0.661 177.126 177.584 0.338 0.000 1.074 159 A CA 0.448 52.624 52.037 0.232 0.000 0.774 159 A CB -0.134 18.962 19.000 0.160 0.000 1.015 159 A HN 1.076 nan 8.150 nan 0.000 0.498 160 Y N 0.144 120.507 120.300 0.105 0.000 3.213 160 Y HA 0.183 4.745 4.550 0.020 0.000 0.208 160 Y C 0.066 176.029 175.900 0.105 0.000 1.044 160 Y CA 0.100 58.257 58.100 0.096 0.000 1.520 160 Y CB -0.077 38.371 38.460 -0.020 0.000 1.447 160 Y HN 0.697 nan 8.280 nan 0.000 0.393 161 Y N 2.769 123.167 120.300 0.163 0.000 2.314 161 Y HA 0.394 4.956 4.550 0.020 0.000 0.334 161 Y C -0.625 175.285 175.900 0.017 0.000 1.266 161 Y CA -0.339 57.813 58.100 0.087 0.000 1.391 161 Y CB 0.767 39.347 38.460 0.201 0.000 1.306 161 Y HN 0.210 nan 8.280 nan 0.000 0.558 162 D N 3.551 123.543 120.400 -0.680 0.000 2.408 162 D HA 0.353 5.005 4.640 0.020 0.000 0.261 162 D C 0.472 176.099 176.300 -1.122 0.000 1.190 162 D CA 0.142 53.758 54.000 -0.640 0.000 0.910 162 D CB 0.935 41.512 40.800 -0.372 0.000 1.097 162 D HN 0.756 nan 8.370 nan 0.000 0.522 163 A N 3.672 125.889 122.820 -1.005 0.000 1.958 163 A HA -0.245 4.087 4.320 0.020 0.000 0.221 163 A C 1.775 178.926 177.584 -0.721 0.000 1.178 163 A CA 1.662 53.242 52.037 -0.762 0.000 0.642 163 A CB -0.231 18.615 19.000 -0.256 0.000 0.816 163 A HN 0.660 nan 8.150 nan 0.000 0.453 164 E N -0.648 119.213 120.200 -0.566 0.000 2.021 164 E HA -0.121 4.241 4.350 0.020 0.000 0.189 164 E C 1.539 177.780 176.600 -0.598 0.000 0.980 164 E CA 1.192 57.299 56.400 -0.487 0.000 0.803 164 E CB -0.223 29.310 29.700 -0.278 0.000 0.766 164 E HN 0.582 nan 8.360 nan 0.000 0.449 165 N N -0.026 118.397 118.700 -0.462 0.000 2.463 165 N HA -0.017 4.735 4.740 0.020 0.000 0.181 165 N C -0.725 174.630 175.510 -0.257 0.000 1.078 165 N CA 0.434 53.311 53.050 -0.289 0.000 0.902 165 N CB 0.024 38.413 38.487 -0.164 0.000 0.970 165 N HN 0.219 nan 8.380 nan 0.000 0.451 166 H N -1.502 117.372 119.070 -0.328 0.000 2.827 166 H HA -0.145 4.423 4.556 0.020 0.000 0.330 166 H C -0.191 175.103 175.328 -0.057 0.000 1.236 166 H CA 1.084 56.978 56.048 -0.258 0.000 1.165 166 H CB -1.634 27.762 29.762 -0.609 0.000 1.532 166 H HN 0.109 nan 8.280 nan 0.000 0.434 167 T N -0.786 113.740 114.554 -0.047 0.000 2.731 167 T HA 0.422 4.784 4.350 0.020 0.000 0.300 167 T C -0.944 173.707 174.700 -0.081 0.000 1.283 167 T CA -0.909 61.187 62.100 -0.006 0.000 1.005 167 T CB 1.379 70.229 68.868 -0.030 0.000 1.420 167 T HN 0.268 nan 8.240 nan 0.000 0.503 168 L N 2.680 123.816 121.223 -0.144 0.000 2.369 168 L HA 0.314 4.666 4.340 0.020 0.000 0.279 168 L C -0.377 176.390 176.870 -0.172 0.000 1.108 168 L CA -0.017 54.644 54.840 -0.299 0.000 0.852 168 L CB 0.520 42.347 42.059 -0.387 0.000 1.169 168 L HN 0.679 nan 8.230 nan 0.000 0.452 169 D N 4.501 124.811 120.400 -0.149 0.000 2.558 169 D HA -0.032 4.620 4.640 0.020 0.000 0.221 169 D C 0.943 177.267 176.300 0.041 0.000 1.143 169 D CA -0.113 53.856 54.000 -0.051 0.000 1.010 169 D CB 0.189 40.957 40.800 -0.054 0.000 1.068 169 D HN 0.425 nan 8.370 nan 0.000 0.511 170 F N 1.695 121.567 119.950 -0.129 0.000 2.154 170 F HA -0.209 4.330 4.527 0.020 0.000 0.301 170 F C 1.727 177.503 175.800 -0.040 0.000 1.087 170 F CA 1.353 59.297 58.000 -0.092 0.000 1.274 170 F CB 0.224 39.172 39.000 -0.087 0.000 1.009 170 F HN 0.313 nan 8.300 nan 0.000 0.485 171 D N -0.257 120.152 120.400 0.014 0.000 2.097 171 D HA -0.118 4.534 4.640 0.020 0.000 0.197 171 D C 2.358 178.620 176.300 -0.064 0.000 0.984 171 D CA 1.452 55.413 54.000 -0.065 0.000 0.826 171 D CB -0.521 40.268 40.800 -0.019 0.000 0.973 171 D HN 0.322 nan 8.370 nan 0.000 0.460 172 A N 1.212 124.021 122.820 -0.019 0.000 2.019 172 A HA -0.105 4.227 4.320 0.020 0.000 0.219 172 A C 2.247 179.848 177.584 0.028 0.000 1.164 172 A CA 0.653 52.694 52.037 0.007 0.000 0.644 172 A CB -0.678 18.337 19.000 0.025 0.000 0.805 172 A HN 0.225 nan 8.150 nan 0.000 0.449 173 L N -0.351 120.886 121.223 0.023 0.000 1.961 173 L HA -0.160 4.192 4.340 0.020 0.000 0.210 173 L C 2.319 179.150 176.870 -0.065 0.000 1.072 173 L CA 1.450 56.334 54.840 0.073 0.000 0.749 173 L CB -0.270 41.845 42.059 0.093 0.000 0.889 173 L HN 0.283 nan 8.230 nan 0.000 0.432 174 I N 0.593 121.035 120.570 -0.213 0.000 2.163 174 I HA -0.320 3.862 4.170 0.020 0.000 0.243 174 I C 2.268 178.316 176.117 -0.115 0.000 1.085 174 I CA 1.425 62.594 61.300 -0.217 0.000 1.347 174 I CB -1.719 36.089 38.000 -0.319 0.000 1.044 174 I HN 0.436 nan 8.210 nan 0.000 0.408 175 N N 0.718 119.366 118.700 -0.086 0.000 2.149 175 N HA -0.126 4.626 4.740 0.020 0.000 0.188 175 N C 2.048 177.537 175.510 -0.035 0.000 1.019 175 N CA 1.356 54.379 53.050 -0.046 0.000 0.857 175 N CB -0.275 38.196 38.487 -0.026 0.000 0.997 175 N HN 0.253 nan 8.380 nan 0.000 0.426 176 S N 0.571 116.260 115.700 -0.019 0.000 2.371 176 S HA 0.061 4.543 4.470 0.020 0.000 0.224 176 S C 1.733 176.205 174.600 -0.213 0.000 1.029 176 S CA 0.340 58.537 58.200 -0.004 0.000 0.978 176 S CB -0.029 63.258 63.200 0.146 0.000 0.833 176 S HN 0.180 nan 8.310 nan 0.000 0.466 177 L N 2.729 123.780 121.223 -0.285 0.000 2.353 177 L HA 0.004 4.356 4.340 0.020 0.000 0.220 177 L C 1.823 178.528 176.870 -0.274 0.000 1.133 177 L CA 1.169 55.689 54.840 -0.534 0.000 0.798 177 L CB -1.669 40.156 42.059 -0.390 0.000 0.922 177 L HN 0.419 nan 8.230 nan 0.000 0.445 178 N N 0.411 119.053 118.700 -0.096 0.000 2.223 178 N HA -0.205 4.547 4.740 0.020 0.000 0.185 178 N C 1.403 176.913 175.510 -0.000 0.000 1.016 178 N CA 1.157 54.218 53.050 0.019 0.000 0.863 178 N CB 0.176 38.659 38.487 -0.006 0.000 0.983 178 N HN 0.605 nan 8.380 nan 0.000 0.429 179 E N 0.872 121.007 120.200 -0.108 0.000 2.511 179 E HA 0.111 4.473 4.350 0.020 0.000 0.196 179 E C 0.206 176.767 176.600 -0.064 0.000 1.066 179 E CA -0.152 56.228 56.400 -0.033 0.000 0.871 179 E CB 0.206 29.939 29.700 0.054 0.000 0.863 179 E HN 0.099 nan 8.360 nan 0.000 0.520 180 A N 1.204 123.804 122.820 -0.366 0.000 2.354 180 A HA 0.274 4.606 4.320 0.020 0.000 0.269 180 A C -0.285 177.422 177.584 0.204 0.000 1.109 180 A CA -0.413 51.338 52.037 -0.477 0.000 0.800 180 A CB 0.690 18.633 19.000 -1.762 0.000 1.045 180 A HN 0.241 nan 8.150 nan 0.000 0.489 181 Q N 0.145 120.118 119.800 0.288 0.000 2.240 181 Q HA 0.628 4.980 4.340 0.020 0.000 0.260 181 Q C 0.068 176.325 176.000 0.428 0.000 1.018 181 Q CA -0.596 55.413 55.803 0.344 0.000 0.898 181 Q CB 1.681 30.539 28.738 0.200 0.000 1.301 181 Q HN 0.947 nan 8.270 nan 0.000 0.469 182 A N 0.193 123.159 122.820 0.243 0.000 2.488 182 A HA 0.467 4.799 4.320 0.020 0.000 0.249 182 A C 0.943 178.641 177.584 0.190 0.000 1.083 182 A CA 0.811 52.960 52.037 0.187 0.000 0.768 182 A CB -0.824 18.212 19.000 0.060 0.000 1.017 182 A HN 0.950 nan 8.150 nan 0.000 0.496 183 G N 2.064 110.992 108.800 0.214 0.000 2.179 183 G HA2 -0.157 3.815 3.960 0.020 0.000 0.220 183 G HA3 -0.157 3.815 3.960 0.020 0.000 0.220 183 G C -0.157 174.846 174.900 0.171 0.000 0.990 183 G CA 0.225 45.423 45.100 0.163 0.000 0.646 183 G HN 0.781 nan 8.290 nan 0.000 0.517 184 D N 0.080 120.619 120.400 0.230 0.000 2.225 184 D HA 0.572 5.224 4.640 0.020 0.000 0.249 184 D C 0.472 176.863 176.300 0.153 0.000 1.052 184 D CA -0.194 53.919 54.000 0.189 0.000 0.909 184 D CB 1.882 42.812 40.800 0.217 0.000 1.186 184 D HN 0.123 nan 8.370 nan 0.000 0.431 185 V N 1.903 121.866 119.914 0.080 0.000 2.481 185 V HA 0.333 4.465 4.120 0.020 0.000 0.286 185 V C -0.003 176.052 176.094 -0.065 0.000 1.042 185 V CA -0.666 61.645 62.300 0.019 0.000 0.928 185 V CB 1.790 33.583 31.823 -0.051 0.000 0.986 185 V HN 0.259 nan 8.190 nan 0.000 0.462 186 V N 6.950 126.772 119.914 -0.153 0.000 2.448 186 V HA 0.565 4.696 4.120 0.020 0.000 0.295 186 V C -0.718 175.102 176.094 -0.456 0.000 1.025 186 V CA -0.696 61.375 62.300 -0.382 0.000 0.859 186 V CB 1.646 33.035 31.823 -0.724 0.000 0.988 186 V HN 0.737 nan 8.190 nan 0.000 0.431 187 L N 7.990 128.982 121.223 -0.384 0.000 2.276 187 L HA 0.664 5.015 4.340 0.020 0.000 0.286 187 L C -1.157 175.499 176.870 -0.357 0.000 1.061 187 L CA 0.403 55.070 54.840 -0.288 0.000 0.807 187 L CB 0.790 42.749 42.059 -0.166 0.000 1.177 187 L HN 0.554 nan 8.230 nan 0.000 0.429 188 F N 3.343 123.200 119.950 -0.156 0.000 2.520 188 F HA 0.444 4.983 4.527 0.019 0.000 0.322 188 F C 0.289 176.155 175.800 0.110 0.000 1.103 188 F CA -0.571 57.364 58.000 -0.108 0.000 0.926 188 F CB 1.267 39.841 39.000 -0.710 0.000 1.154 188 F HN 0.433 nan 8.300 nan 0.000 0.453 189 H N 1.672 120.980 119.070 0.398 0.000 2.620 189 H HA 0.154 4.722 4.556 0.020 0.000 0.313 189 H C 1.026 176.685 175.328 0.550 0.000 1.075 189 H CA 0.051 56.346 56.048 0.412 0.000 1.397 189 H CB 1.573 31.548 29.762 0.355 0.000 1.446 189 H HN 0.969 nan 8.280 nan 0.000 0.493 190 G N 3.084 112.217 108.800 0.556 0.000 2.446 190 G HA2 -0.196 3.775 3.960 0.020 0.000 0.217 190 G HA3 -0.196 3.775 3.960 0.020 0.000 0.217 190 G C 0.531 175.709 174.900 0.464 0.000 1.168 190 G CA 1.214 46.456 45.100 0.235 0.000 0.771 190 G HN 0.770 nan 8.290 nan 0.000 0.551 191 C N -5.254 114.434 119.300 0.647 0.000 3.306 191 C HA 0.525 4.997 4.460 0.020 0.000 0.335 191 C C 0.382 175.674 174.990 0.503 0.000 1.382 191 C CA -0.968 58.399 59.018 0.582 0.000 1.254 191 C CB 0.706 28.771 27.740 0.542 0.000 1.555 191 C HN 0.967 nan 8.230 nan 0.000 0.463 192 C N 1.399 120.917 119.300 0.363 0.000 3.896 192 C HA -0.145 4.327 4.460 0.020 0.000 0.300 192 C C 0.432 175.539 174.990 0.195 0.000 1.322 192 C CA 1.178 60.304 59.018 0.180 0.000 2.130 192 C CB -3.482 24.239 27.740 -0.032 0.000 1.363 192 C HN 1.420 nan 8.230 nan 0.000 0.642 193 H N 1.572 120.784 119.070 0.238 0.000 3.167 193 H HA 0.246 4.814 4.556 0.020 0.000 0.306 193 H C 0.496 175.918 175.328 0.157 0.000 0.965 193 H CA 1.358 57.551 56.048 0.242 0.000 1.408 193 H CB 0.466 30.288 29.762 0.100 0.000 1.406 193 H HN 0.624 nan 8.280 nan 0.000 0.576 194 N N 6.052 124.686 118.700 -0.110 0.000 2.419 194 N HA 0.178 4.930 4.740 0.020 0.000 0.277 194 N C -2.261 173.075 175.510 -0.290 0.000 1.006 194 N CA -2.483 50.498 53.050 -0.114 0.000 0.923 194 N CB 1.648 40.108 38.487 -0.045 0.000 1.140 194 N HN 0.450 nan 8.380 nan 0.000 0.488 195 P HA 0.101 nan 4.420 nan 0.000 0.267 195 P C 0.659 177.693 177.300 -0.443 0.000 1.289 195 P CA 0.327 63.190 63.100 -0.397 0.000 0.866 195 P CB 0.272 31.657 31.700 -0.525 0.000 1.309 196 T N -4.476 109.935 114.554 -0.237 0.000 2.978 196 T HA 0.193 4.555 4.350 0.020 0.000 0.262 196 T C 1.704 176.449 174.700 0.074 0.000 1.063 196 T CA 1.232 63.210 62.100 -0.203 0.000 1.140 196 T CB -1.160 67.633 68.868 -0.124 0.000 0.886 196 T HN 0.157 nan 8.240 nan 0.000 0.470 197 G N 1.450 110.363 108.800 0.189 0.000 2.162 197 G HA2 -0.206 3.766 3.960 0.020 0.000 0.260 197 G HA3 -0.206 3.766 3.960 0.020 0.000 0.260 197 G C 0.026 175.055 174.900 0.216 0.000 0.976 197 G CA 0.231 45.443 45.100 0.187 0.000 0.655 197 G HN 0.691 nan 8.290 nan 0.000 0.533 198 I N 1.634 122.346 120.570 0.237 0.000 2.325 198 I HA 0.386 4.568 4.170 0.020 0.000 0.291 198 I C -0.623 175.626 176.117 0.219 0.000 1.019 198 I CA -0.604 60.809 61.300 0.188 0.000 1.302 198 I CB 1.055 39.141 38.000 0.145 0.000 1.401 198 I HN -0.064 nan 8.210 nan 0.000 0.485 199 D N 7.483 127.984 120.400 0.168 0.000 2.457 199 D HA 0.440 5.091 4.640 0.020 0.000 0.240 199 D C -2.406 173.873 176.300 -0.034 0.000 1.041 199 D CA -1.430 52.678 54.000 0.182 0.000 0.861 199 D CB 1.748 42.727 40.800 0.299 0.000 1.394 199 D HN 0.157 nan 8.370 nan 0.000 0.473 200 P HA 0.118 nan 4.420 nan 0.000 0.272 200 P C 0.110 177.190 177.300 -0.368 0.000 1.223 200 P CA -0.223 62.535 63.100 -0.571 0.000 0.784 200 P CB 0.436 31.411 31.700 -1.208 0.000 0.923 201 T N -0.205 114.180 114.554 -0.282 0.000 2.788 201 T HA 0.086 4.448 4.350 0.020 0.000 0.287 201 T C 1.082 175.814 174.700 0.053 0.000 1.007 201 T CA -0.575 61.483 62.100 -0.070 0.000 1.005 201 T CB 0.245 69.056 68.868 -0.095 0.000 1.012 201 T HN 0.160 nan 8.240 nan 0.000 0.530 202 L N 0.629 121.961 121.223 0.182 0.000 2.079 202 L HA -0.007 4.345 4.340 0.020 0.000 0.210 202 L C 2.523 179.510 176.870 0.195 0.000 1.081 202 L CA 1.818 56.822 54.840 0.274 0.000 0.752 202 L CB -1.188 40.981 42.059 0.184 0.000 0.896 202 L HN 0.872 nan 8.230 nan 0.000 0.433 203 E N -1.101 119.147 120.200 0.080 0.000 2.106 203 E HA -0.241 4.120 4.350 0.020 0.000 0.192 203 E C 2.131 178.754 176.600 0.038 0.000 0.984 203 E CA 1.292 57.723 56.400 0.052 0.000 0.806 203 E CB -0.091 29.615 29.700 0.010 0.000 0.750 203 E HN 0.669 nan 8.360 nan 0.000 0.458 204 Q N -0.523 119.215 119.800 -0.104 0.000 2.119 204 Q HA -0.146 4.206 4.340 0.020 0.000 0.201 204 Q C 1.793 177.849 176.000 0.093 0.000 0.972 204 Q CA 1.117 56.768 55.803 -0.253 0.000 0.847 204 Q CB -0.126 28.090 28.738 -0.869 0.000 0.903 204 Q HN 0.409 nan 8.270 nan 0.000 0.433 205 W N 1.248 122.612 121.300 0.108 0.000 2.358 205 W HA -0.193 4.479 4.660 0.020 0.000 0.303 205 W C 2.388 179.013 176.519 0.177 0.000 1.208 205 W CA 0.739 58.215 57.345 0.217 0.000 1.274 205 W CB 0.075 29.659 29.460 0.207 0.000 1.138 205 W HN 0.225 nan 8.180 nan 0.000 0.515 206 Q N -0.578 119.427 119.800 0.341 0.000 2.084 206 Q HA -0.219 4.133 4.340 0.020 0.000 0.202 206 Q C 2.379 178.447 176.000 0.113 0.000 0.978 206 Q CA 2.552 58.458 55.803 0.171 0.000 0.844 206 Q CB -0.426 28.386 28.738 0.124 0.000 0.898 206 Q HN 0.322 nan 8.270 nan 0.000 0.426 207 T N -1.398 113.259 114.554 0.172 0.000 2.904 207 T HA -0.084 4.278 4.350 0.020 0.000 0.267 207 T C 1.697 176.483 174.700 0.144 0.000 1.059 207 T CA 0.481 62.671 62.100 0.150 0.000 1.137 207 T CB -0.084 68.915 68.868 0.218 0.000 0.879 207 T HN 0.071 nan 8.240 nan 0.000 0.467 208 L N 1.533 122.907 121.223 0.253 0.000 2.093 208 L HA 0.323 4.675 4.340 0.020 0.000 0.208 208 L C 2.968 179.869 176.870 0.051 0.000 1.085 208 L CA 1.419 56.435 54.840 0.293 0.000 0.755 208 L CB -1.350 41.008 42.059 0.499 0.000 0.904 208 L HN 0.466 nan 8.230 nan 0.000 0.435 209 A N -1.613 121.020 122.820 -0.313 0.000 1.929 209 A HA -0.195 4.137 4.320 0.020 0.000 0.216 209 A C 2.177 179.581 177.584 -0.299 0.000 1.176 209 A CA 1.252 52.791 52.037 -0.831 0.000 0.628 209 A CB -0.310 18.239 19.000 -0.752 0.000 0.816 209 A HN 0.529 nan 8.150 nan 0.000 0.444 210 Q N -1.104 118.600 119.800 -0.161 0.000 2.049 210 Q HA -0.087 4.265 4.340 0.020 0.000 0.198 210 Q C 2.059 177.977 176.000 -0.137 0.000 0.971 210 Q CA 1.298 57.022 55.803 -0.132 0.000 0.833 210 Q CB -0.294 28.398 28.738 -0.076 0.000 0.896 210 Q HN 0.537 nan 8.270 nan 0.000 0.434 211 L N 0.431 121.603 121.223 -0.085 0.000 2.083 211 L HA -0.160 4.192 4.340 0.020 0.000 0.209 211 L C 2.324 179.047 176.870 -0.245 0.000 1.083 211 L CA 1.796 56.567 54.840 -0.115 0.000 0.752 211 L CB -0.746 41.308 42.059 -0.008 0.000 0.899 211 L HN 0.086 nan 8.230 nan 0.000 0.433 212 S N -1.515 114.142 115.700 -0.073 0.000 2.368 212 S HA -0.142 4.340 4.470 0.020 0.000 0.225 212 S C 1.930 176.419 174.600 -0.186 0.000 1.030 212 S CA 1.490 59.683 58.200 -0.012 0.000 0.999 212 S CB -0.312 63.248 63.200 0.600 0.000 0.844 212 S HN 0.318 nan 8.310 nan 0.000 0.459 213 V N 1.674 121.440 119.914 -0.248 0.000 2.427 213 V HA -0.096 4.036 4.120 0.020 0.000 0.248 213 V C 2.381 178.305 176.094 -0.283 0.000 1.051 213 V CA 1.896 63.989 62.300 -0.346 0.000 1.048 213 V CB -0.717 30.865 31.823 -0.401 0.000 0.666 213 V HN 0.527 nan 8.190 nan 0.000 0.456 214 E N -0.000 120.023 120.200 -0.295 0.000 2.047 214 E HA -0.152 4.210 4.350 0.020 0.000 0.191 214 E C 2.142 178.529 176.600 -0.356 0.000 0.987 214 E CA 0.833 57.069 56.400 -0.273 0.000 0.799 214 E CB -0.118 29.440 29.700 -0.237 0.000 0.752 214 E HN 0.422 nan 8.360 nan 0.000 0.449 215 K N -0.324 119.713 120.400 -0.604 0.000 2.366 215 K HA 0.015 4.347 4.320 0.020 0.000 0.198 215 K C 1.067 177.278 176.600 -0.647 0.000 1.044 215 K CA 0.808 56.580 56.287 -0.859 0.000 0.973 215 K CB 0.401 31.777 32.500 -1.872 0.000 0.767 215 K HN 0.301 nan 8.250 nan 0.000 0.475 216 G N 1.869 110.413 108.800 -0.427 0.000 2.212 216 G HA2 -0.215 3.757 3.960 0.020 0.000 0.255 216 G HA3 -0.215 3.757 3.960 0.020 0.000 0.255 216 G C -0.331 174.660 174.900 0.151 0.000 1.062 216 G CA -0.002 45.036 45.100 -0.103 0.000 0.815 216 G HN 0.282 nan 8.290 nan 0.000 0.497 217 W N -1.545 119.828 121.300 0.121 0.000 2.129 217 W HA 0.612 5.284 4.660 0.020 0.000 0.349 217 W C 0.524 177.168 176.519 0.208 0.000 1.279 217 W CA -1.385 56.043 57.345 0.138 0.000 1.306 217 W CB 0.675 30.233 29.460 0.164 0.000 1.140 217 W HN 0.261 nan 8.180 nan 0.000 0.613 218 L N 4.017 125.499 121.223 0.432 0.000 2.294 218 L HA 0.483 4.835 4.340 0.020 0.000 0.283 218 L C -2.592 174.450 176.870 0.287 0.000 1.015 218 L CA -2.512 52.524 54.840 0.328 0.000 0.831 218 L CB 0.668 42.869 42.059 0.238 0.000 1.217 218 L HN 0.010 nan 8.230 nan 0.000 0.420 219 P HA 0.238 nan 4.420 nan 0.000 0.276 219 P C -1.189 176.243 177.300 0.220 0.000 1.230 219 P CA -0.002 63.267 63.100 0.283 0.000 0.776 219 P CB 0.777 32.666 31.700 0.316 0.000 0.888 220 L N 4.563 125.860 121.223 0.123 0.000 2.427 220 L HA 0.466 4.818 4.340 0.020 0.000 0.264 220 L C -1.205 175.733 176.870 0.112 0.000 0.989 220 L CA -0.776 54.159 54.840 0.158 0.000 0.865 220 L CB 0.329 42.460 42.059 0.120 0.000 1.209 220 L HN 0.221 nan 8.230 nan 0.000 0.430 221 F N 2.703 122.717 119.950 0.106 0.000 2.411 221 F HA 0.231 4.770 4.527 0.019 0.000 0.350 221 F C 0.504 176.367 175.800 0.105 0.000 1.114 221 F CA -0.139 57.902 58.000 0.069 0.000 1.135 221 F CB 1.037 39.971 39.000 -0.110 0.000 1.120 221 F HN 0.396 nan 8.300 nan 0.000 0.495 222 D N 4.337 124.907 120.400 0.284 0.000 2.373 222 D HA 0.143 4.795 4.640 0.020 0.000 0.227 222 D C -1.349 175.145 176.300 0.323 0.000 1.091 222 D CA -0.182 53.965 54.000 0.245 0.000 0.840 222 D CB 0.250 41.162 40.800 0.186 0.000 1.060 222 D HN 0.141 nan 8.370 nan 0.000 0.502 223 F N 3.638 123.638 119.950 0.083 0.000 2.363 223 F HA 0.510 5.050 4.527 0.022 0.000 0.366 223 F C 0.428 176.172 175.800 -0.093 0.000 1.083 223 F CA -1.399 56.624 58.000 0.039 0.000 1.176 223 F CB 0.786 39.774 39.000 -0.019 0.000 1.432 223 F HN 0.478 nan 8.300 nan 0.000 0.482 224 A N 3.683 126.500 122.820 -0.006 0.000 2.343 224 A HA 0.163 4.495 4.320 0.020 0.000 0.223 224 A C -0.140 177.012 177.584 -0.719 0.000 1.214 224 A CA 0.313 52.082 52.037 -0.447 0.000 0.900 224 A CB -0.210 18.396 19.000 -0.657 0.000 0.942 224 A HN 0.535 nan 8.150 nan 0.000 0.507 225 Y N -0.008 120.254 120.300 -0.063 0.000 2.672 225 Y HA 0.307 4.870 4.550 0.021 0.000 0.272 225 Y C 0.516 176.466 175.900 0.083 0.000 1.055 225 Y CA -0.774 57.336 58.100 0.016 0.000 1.151 225 Y CB -0.056 38.409 38.460 0.009 0.000 1.190 225 Y HN 0.359 nan 8.280 nan 0.000 0.574 226 Q N 1.088 120.772 119.800 -0.194 0.000 2.247 226 Q HA 0.315 4.667 4.340 0.020 0.000 0.288 226 Q C 1.168 177.153 176.000 -0.024 0.000 1.079 226 Q CA 1.567 57.184 55.803 -0.310 0.000 0.932 226 Q CB 0.194 28.473 28.738 -0.766 0.000 1.133 226 Q HN 0.818 nan 8.270 nan 0.000 0.377 227 G N 3.352 112.148 108.800 -0.007 0.000 2.195 227 G HA2 -0.257 3.715 3.960 0.020 0.000 0.224 227 G HA3 -0.257 3.715 3.960 0.020 0.000 0.224 227 G C 0.125 174.877 174.900 -0.247 0.000 0.990 227 G CA 0.047 45.053 45.100 -0.157 0.000 0.639 227 G HN 0.659 nan 8.290 nan 0.000 0.514 228 F N 1.090 121.039 119.950 -0.001 0.000 2.749 228 F HA 0.587 5.125 4.527 0.018 0.000 0.300 228 F C 2.350 178.161 175.800 0.018 0.000 1.103 228 F CA 1.184 59.187 58.000 0.005 0.000 1.342 228 F CB 0.428 39.460 39.000 0.055 0.000 1.098 228 F HN 0.346 nan 8.300 nan 0.000 0.586 229 A N 0.055 122.987 122.820 0.187 0.000 1.919 229 A HA 0.226 4.558 4.320 0.020 0.000 0.211 229 A C 1.962 179.599 177.584 0.088 0.000 1.310 229 A CA 0.658 52.786 52.037 0.153 0.000 0.651 229 A CB 0.014 19.134 19.000 0.201 0.000 0.996 229 A HN 0.222 nan 8.150 nan 0.000 0.479 230 R N -2.537 118.006 120.500 0.071 0.000 2.470 230 R HA 0.406 4.758 4.340 0.020 0.000 0.210 230 R C 0.495 176.786 176.300 -0.015 0.000 0.873 230 R CA 0.749 56.868 56.100 0.032 0.000 1.015 230 R CB 1.505 31.839 30.300 0.057 0.000 1.348 230 R HN 0.684 nan 8.270 nan 0.000 0.650 234 E N 1.325 121.534 120.200 0.015 0.000 2.046 234 E HA -0.162 4.200 4.350 0.020 0.000 0.190 234 E C 1.599 178.228 176.600 0.049 0.000 0.982 234 E CA 1.467 57.886 56.400 0.032 0.000 0.800 234 E CB 0.107 29.818 29.700 0.018 0.000 0.756 234 E HN 0.426 nan 8.360 nan 0.000 0.449 235 E N 1.212 121.439 120.200 0.045 0.000 2.097 235 E HA -0.180 4.182 4.350 0.020 0.000 0.196 235 E C 1.603 178.265 176.600 0.102 0.000 1.000 235 E CA 1.459 57.897 56.400 0.064 0.000 0.804 235 E CB -0.131 29.602 29.700 0.056 0.000 0.740 235 E HN 0.171 nan 8.360 nan 0.000 0.454 236 D N -0.570 119.912 120.400 0.138 0.000 2.350 236 D HA -0.052 4.600 4.640 0.020 0.000 0.216 236 D C 1.139 177.606 176.300 0.279 0.000 0.968 236 D CA 1.028 55.171 54.000 0.239 0.000 0.894 236 D CB -0.031 40.934 40.800 0.275 0.000 0.909 236 D HN 0.223 nan 8.370 nan 0.000 0.520 237 A N 0.123 123.049 122.820 0.178 0.000 2.308 237 A HA 0.050 4.382 4.320 0.020 0.000 0.217 237 A C 1.780 179.279 177.584 -0.142 0.000 1.216 237 A CA -0.046 52.018 52.037 0.045 0.000 0.864 237 A CB -0.061 19.001 19.000 0.104 0.000 0.902 237 A HN 0.059 nan 8.150 nan 0.000 0.499 238 E N 0.128 120.278 120.200 -0.084 0.000 2.097 238 E HA -0.187 4.174 4.350 0.020 0.000 0.196 238 E C 2.096 178.545 176.600 -0.252 0.000 1.000 238 E CA 1.156 57.500 56.400 -0.093 0.000 0.804 238 E CB -0.252 29.454 29.700 0.012 0.000 0.740 238 E HN 0.609 nan 8.360 nan 0.000 0.454 239 G N 1.466 109.920 108.800 -0.576 0.000 2.433 239 G HA2 -0.263 3.709 3.960 0.020 0.000 0.216 239 G HA3 -0.263 3.709 3.960 0.020 0.000 0.216 239 G C 1.540 175.904 174.900 -0.892 0.000 1.186 239 G CA 0.729 45.088 45.100 -1.235 0.000 0.779 239 G HN 0.174 nan 8.290 nan 0.000 0.543 240 L N 0.834 121.394 121.223 -1.105 0.000 2.042 240 L HA 0.013 4.365 4.340 0.020 0.000 0.210 240 L C 2.770 179.360 176.870 -0.468 0.000 1.076 240 L CA 1.727 55.813 54.840 -1.256 0.000 0.749 240 L CB -0.627 40.666 42.059 -1.275 0.000 0.893 240 L HN 0.169 nan 8.230 nan 0.000 0.432 241 R N -0.605 119.737 120.500 -0.263 0.000 2.148 241 R HA -0.023 4.329 4.340 0.020 0.000 0.227 241 R C 2.210 178.509 176.300 -0.002 0.000 1.103 241 R CA 0.944 57.016 56.100 -0.047 0.000 0.983 241 R CB -0.502 29.787 30.300 -0.019 0.000 0.874 241 R HN 0.541 nan 8.270 nan 0.000 0.451 242 A N 0.643 123.462 122.820 -0.002 0.000 1.873 242 A HA -0.112 4.219 4.320 0.020 0.000 0.215 242 A C 1.755 179.428 177.584 0.149 0.000 1.186 242 A CA 1.030 53.117 52.037 0.083 0.000 0.616 242 A CB -0.446 18.637 19.000 0.138 0.000 0.823 242 A HN 0.160 nan 8.150 nan 0.000 0.442 243 F N 0.250 120.190 119.950 -0.017 0.000 2.146 243 F HA -0.011 4.528 4.527 0.020 0.000 0.298 243 F C 2.807 178.678 175.800 0.118 0.000 1.096 243 F CA 0.696 58.760 58.000 0.107 0.000 1.275 243 F CB -0.695 38.327 39.000 0.037 0.000 1.008 243 F HN 0.252 nan 8.300 nan 0.000 0.480 244 A N 0.067 122.993 122.820 0.177 0.000 1.892 244 A HA -0.165 4.167 4.320 0.020 0.000 0.218 244 A C 2.350 179.952 177.584 0.029 0.000 1.188 244 A CA 2.071 54.136 52.037 0.046 0.000 0.631 244 A CB -1.355 17.621 19.000 -0.040 0.000 0.822 244 A HN 0.299 nan 8.150 nan 0.000 0.447 245 A N -2.284 120.558 122.820 0.037 0.000 2.167 245 A HA 0.191 4.522 4.320 0.020 0.000 0.214 245 A C 1.981 179.578 177.584 0.022 0.000 1.151 245 A CA 1.678 53.721 52.037 0.011 0.000 0.735 245 A CB -0.320 18.684 19.000 0.007 0.000 0.802 245 A HN 0.517 nan 8.150 nan 0.000 0.467 246 M N -1.101 118.543 119.600 0.073 0.000 2.545 246 M HA 0.182 4.674 4.480 0.020 0.000 0.264 246 M C 0.472 176.747 176.300 -0.043 0.000 1.155 246 M CA 0.777 56.082 55.300 0.009 0.000 1.162 246 M CB 0.251 32.849 32.600 -0.004 0.000 1.330 246 M HN 0.416 nan 8.290 nan 0.000 0.479 247 H N -0.738 118.344 119.070 0.021 0.000 2.496 247 H HA 0.216 4.785 4.556 0.020 0.000 0.342 247 H C 0.203 175.548 175.328 0.028 0.000 1.170 247 H CA -0.527 55.553 56.048 0.052 0.000 1.274 247 H CB 1.511 31.360 29.762 0.145 0.000 1.538 247 H HN -0.162 nan 8.280 nan 0.000 0.542 248 K N 0.476 120.960 120.400 0.140 0.000 2.284 248 K HA 0.085 4.417 4.320 0.020 0.000 0.198 248 K C -0.159 176.508 176.600 0.112 0.000 1.048 248 K CA 0.789 57.126 56.287 0.083 0.000 0.987 248 K CB 0.575 33.109 32.500 0.056 0.000 0.800 248 K HN 0.605 nan 8.250 nan 0.000 0.486 249 E N -0.301 120.011 120.200 0.188 0.000 2.356 249 E HA 0.555 4.917 4.350 0.020 0.000 0.275 249 E C -1.271 175.465 176.600 0.227 0.000 0.904 249 E CA -0.787 55.723 56.400 0.184 0.000 0.757 249 E CB 2.398 32.209 29.700 0.185 0.000 1.232 249 E HN 0.032 nan 8.360 nan 0.000 0.442 250 L N -1.075 120.265 121.223 0.196 0.000 2.947 250 L HA 0.634 4.985 4.340 0.020 0.000 0.267 250 L C -1.959 175.045 176.870 0.223 0.000 1.004 250 L CA -0.903 54.067 54.840 0.217 0.000 0.937 250 L CB 1.360 43.541 42.059 0.202 0.000 1.496 250 L HN 0.577 nan 8.230 nan 0.000 0.409 251 I N 2.173 122.895 120.570 0.253 0.000 2.545 251 I HA 0.700 4.882 4.170 0.020 0.000 0.292 251 I C -1.085 175.191 176.117 0.266 0.000 1.040 251 I CA -1.110 60.337 61.300 0.245 0.000 1.068 251 I CB 2.222 40.373 38.000 0.252 0.000 1.251 251 I HN 0.509 nan 8.210 nan 0.000 0.424 252 V N 5.525 125.578 119.914 0.232 0.000 2.577 252 V HA 0.845 4.977 4.120 0.020 0.000 0.303 252 V C -0.716 175.479 176.094 0.168 0.000 1.042 252 V CA -0.164 62.263 62.300 0.211 0.000 0.872 252 V CB 1.661 33.561 31.823 0.128 0.000 0.998 252 V HN 0.816 nan 8.190 nan 0.000 0.423 253 A N 5.378 128.307 122.820 0.183 0.000 2.271 253 A HA 0.894 5.226 4.320 0.020 0.000 0.317 253 A C 0.087 177.732 177.584 0.102 0.000 1.245 253 A CA -0.040 52.082 52.037 0.140 0.000 0.857 253 A CB 0.944 20.040 19.000 0.160 0.000 1.175 253 A HN 1.502 nan 8.150 nan 0.000 0.512 254 S N 1.337 117.045 115.700 0.014 0.000 2.566 254 S HA 0.833 5.315 4.470 0.020 0.000 0.298 254 S C -0.212 174.254 174.600 -0.224 0.000 1.083 254 S CA -0.612 57.517 58.200 -0.119 0.000 0.978 254 S CB 1.753 64.815 63.200 -0.230 0.000 1.073 254 S HN 1.097 nan 8.310 nan 0.000 0.491 255 S N 0.045 115.536 115.700 -0.349 0.000 2.542 255 S HA 0.625 5.107 4.470 0.020 0.000 0.293 255 S C -1.400 172.942 174.600 -0.430 0.000 1.089 255 S CA -0.586 57.425 58.200 -0.314 0.000 0.961 255 S CB 0.772 63.808 63.200 -0.274 0.000 1.062 255 S HN 0.694 nan 8.310 nan 0.000 0.483 256 Y N 2.061 122.304 120.300 -0.094 0.000 2.612 256 Y HA 0.303 4.867 4.550 0.024 0.000 0.250 256 Y C 2.085 177.942 175.900 -0.071 0.000 1.175 256 Y CA -0.239 57.836 58.100 -0.042 0.000 1.205 256 Y CB 0.222 38.567 38.460 -0.193 0.000 1.201 256 Y HN 0.596 nan 8.280 nan 0.000 0.532 257 S N 0.128 115.782 115.700 -0.076 0.000 2.356 257 S HA -0.180 4.302 4.470 0.020 0.000 0.223 257 S C 1.875 176.129 174.600 -0.576 0.000 1.032 257 S CA 1.620 59.652 58.200 -0.281 0.000 1.005 257 S CB 0.039 63.129 63.200 -0.182 0.000 0.867 257 S HN 0.286 nan 8.310 nan 0.000 0.449 258 K N 1.967 122.183 120.400 -0.307 0.000 2.044 258 K HA 0.087 4.419 4.320 0.020 0.000 0.204 258 K C 1.757 178.479 176.600 0.203 0.000 1.045 258 K CA 1.198 57.384 56.287 -0.168 0.000 0.951 258 K CB -0.457 31.869 32.500 -0.291 0.000 0.738 258 K HN 0.618 nan 8.250 nan 0.000 0.443 259 N N -0.767 118.169 118.700 0.394 0.000 2.520 259 N HA -0.113 4.639 4.740 0.020 0.000 0.185 259 N C 0.603 176.283 175.510 0.284 0.000 1.068 259 N CA 0.723 54.025 53.050 0.421 0.000 0.911 259 N CB 0.018 38.735 38.487 0.385 0.000 0.961 259 N HN 0.068 nan 8.380 nan 0.000 0.446 260 F N -0.403 119.653 119.950 0.176 0.000 2.746 260 F HA 0.380 4.916 4.527 0.015 0.000 0.320 260 F C 1.468 177.257 175.800 -0.018 0.000 1.097 260 F CA -0.065 57.994 58.000 0.098 0.000 1.195 260 F CB 0.929 39.887 39.000 -0.070 0.000 1.056 260 F HN 0.081 nan 8.300 nan 0.000 0.562 261 G N 1.502 110.301 108.800 -0.001 0.000 2.283 261 G HA2 -0.316 3.656 3.960 0.020 0.000 0.280 261 G HA3 -0.316 3.656 3.960 0.020 0.000 0.280 261 G C 0.553 175.377 174.900 -0.128 0.000 1.029 261 G CA 0.400 45.421 45.100 -0.131 0.000 0.840 261 G HN 0.413 nan 8.290 nan 0.000 0.505 262 L N -0.315 120.794 121.223 -0.191 0.000 2.912 262 L HA 0.276 4.628 4.340 0.020 0.000 0.240 262 L C 2.140 178.976 176.870 -0.056 0.000 1.262 262 L CA -0.800 54.004 54.840 -0.061 0.000 1.058 262 L CB -0.379 41.657 42.059 -0.038 0.000 1.383 262 L HN 0.304 nan 8.230 nan 0.000 0.512 263 Y N 1.007 121.351 120.300 0.073 0.000 2.003 263 Y HA -0.394 4.166 4.550 0.018 0.000 0.261 263 Y C 2.377 178.293 175.900 0.027 0.000 1.211 263 Y CA 2.142 60.267 58.100 0.042 0.000 1.098 263 Y CB -0.754 37.734 38.460 0.046 0.000 0.925 263 Y HN 0.563 nan 8.280 nan 0.000 0.498 264 N N -0.270 118.557 118.700 0.212 0.000 2.449 264 N HA -0.067 4.685 4.740 0.020 0.000 0.191 264 N C 0.578 176.127 175.510 0.065 0.000 1.161 264 N CA 0.666 53.785 53.050 0.114 0.000 0.863 264 N CB -0.282 38.264 38.487 0.097 0.000 0.980 264 N HN 0.388 nan 8.380 nan 0.000 0.458 265 E N 0.555 120.789 120.200 0.056 0.000 2.481 265 E HA 0.085 4.446 4.350 0.020 0.000 0.198 265 E C -0.251 176.339 176.600 -0.017 0.000 1.027 265 E CA -0.137 56.281 56.400 0.031 0.000 0.900 265 E CB 0.209 29.941 29.700 0.053 0.000 0.993 265 E HN 0.142 nan 8.360 nan 0.000 0.482 266 R N 0.125 120.617 120.500 -0.014 0.000 3.079 266 R HA -0.135 4.217 4.340 0.020 0.000 0.254 266 R C -0.352 175.906 176.300 -0.070 0.000 0.900 266 R CA 0.237 56.312 56.100 -0.043 0.000 0.641 266 R CB -3.037 27.221 30.300 -0.071 0.000 1.307 266 R HN 0.112 nan 8.270 nan 0.000 0.477 267 V N 0.030 119.920 119.914 -0.040 0.000 2.409 267 V HA 0.917 5.049 4.120 0.020 0.000 0.291 267 V C 0.571 176.742 176.094 0.129 0.000 1.020 267 V CA 0.557 62.845 62.300 -0.021 0.000 0.848 267 V CB 1.697 33.470 31.823 -0.084 0.000 0.990 267 V HN 0.744 nan 8.190 nan 0.000 0.430 268 G N 4.309 113.211 108.800 0.170 0.000 2.606 268 G HA2 0.934 4.906 3.960 0.020 0.000 0.300 268 G HA3 0.934 4.906 3.960 0.020 0.000 0.300 268 G C -1.199 173.877 174.900 0.292 0.000 1.360 268 G CA -0.218 44.990 45.100 0.180 0.000 0.783 268 G HN 1.624 nan 8.290 nan 0.000 0.484 269 A N -1.784 121.146 122.820 0.182 0.000 2.606 269 A HA 0.675 5.007 4.320 0.020 0.000 0.293 269 A C -1.297 176.371 177.584 0.140 0.000 1.082 269 A CA -0.274 51.897 52.037 0.224 0.000 0.685 269 A CB 1.494 20.630 19.000 0.226 0.000 1.284 269 A HN 1.890 nan 8.150 nan 0.000 0.408 270 C N 1.750 121.151 119.300 0.169 0.000 2.356 270 C HA 0.747 5.219 4.460 0.020 0.000 0.324 270 C C -0.060 175.023 174.990 0.156 0.000 1.167 270 C CA -0.021 59.091 59.018 0.158 0.000 1.420 270 C CB -0.567 27.274 27.740 0.168 0.000 2.036 270 C HN 0.795 nan 8.230 nan 0.000 0.435 271 T N 6.776 121.408 114.554 0.129 0.000 2.767 271 T HA 0.386 4.747 4.350 0.020 0.000 0.284 271 T C -0.519 174.262 174.700 0.136 0.000 0.973 271 T CA -0.250 61.923 62.100 0.121 0.000 0.996 271 T CB 1.003 69.953 68.868 0.136 0.000 0.927 271 T HN 0.622 nan 8.240 nan 0.000 0.456 272 L N 5.283 126.550 121.223 0.072 0.000 2.313 272 L HA 0.650 5.002 4.340 0.020 0.000 0.283 272 L C -1.078 175.815 176.870 0.038 0.000 1.013 272 L CA -0.625 54.251 54.840 0.059 0.000 0.816 272 L CB 1.335 43.401 42.059 0.013 0.000 1.236 272 L HN 0.401 nan 8.230 nan 0.000 0.419 273 V N 4.548 124.506 119.914 0.073 0.000 2.495 273 V HA 0.820 4.952 4.120 0.020 0.000 0.298 273 V C 0.191 176.318 176.094 0.055 0.000 1.031 273 V CA -0.525 61.787 62.300 0.020 0.000 0.871 273 V CB 1.486 33.286 31.823 -0.037 0.000 0.988 273 V HN 0.947 nan 8.190 nan 0.000 0.432 274 A N 3.120 125.960 122.820 0.033 0.000 2.435 274 A HA 0.897 5.228 4.320 0.020 0.000 0.296 274 A C 1.136 178.740 177.584 0.033 0.000 1.147 274 A CA 0.025 52.099 52.037 0.060 0.000 0.775 274 A CB 1.416 20.461 19.000 0.075 0.000 1.340 274 A HN 1.231 nan 8.150 nan 0.000 0.427 275 A N -0.201 122.645 122.820 0.043 0.000 1.948 275 A HA 0.126 4.458 4.320 0.020 0.000 0.220 275 A C 0.602 178.192 177.584 0.009 0.000 1.177 275 A CA 2.506 54.558 52.037 0.026 0.000 0.636 275 A CB -0.884 18.135 19.000 0.031 0.000 0.815 275 A HN 1.114 nan 8.150 nan 0.000 0.449 276 D N -5.137 115.271 120.400 0.013 0.000 2.665 276 D HA 0.394 5.046 4.640 0.020 0.000 0.287 276 D C 0.550 176.854 176.300 0.006 0.000 1.266 276 D CA 0.046 54.048 54.000 0.004 0.000 0.830 276 D CB 0.560 41.364 40.800 0.007 0.000 1.356 276 D HN -0.109 nan 8.370 nan 0.000 0.437 277 S N -0.678 115.022 115.700 -0.000 0.000 2.359 277 S HA -0.273 4.209 4.470 0.020 0.000 0.224 277 S C 1.594 176.205 174.600 0.017 0.000 1.035 277 S CA 1.784 59.984 58.200 0.000 0.000 1.018 277 S CB -0.556 62.643 63.200 -0.003 0.000 0.876 277 S HN 0.524 nan 8.310 nan 0.000 0.448 278 E N 0.159 120.372 120.200 0.022 0.000 2.058 278 E HA -0.157 4.204 4.350 0.020 0.000 0.194 278 E C 2.188 178.816 176.600 0.046 0.000 0.997 278 E CA 1.815 58.235 56.400 0.032 0.000 0.801 278 E CB -0.796 28.921 29.700 0.028 0.000 0.746 278 E HN 0.656 nan 8.360 nan 0.000 0.450 279 T N -0.385 114.197 114.554 0.048 0.000 2.896 279 T HA -0.046 4.315 4.350 0.020 0.000 0.263 279 T C 1.968 176.718 174.700 0.084 0.000 1.050 279 T CA 1.257 63.397 62.100 0.067 0.000 1.140 279 T CB -0.226 68.681 68.868 0.064 0.000 0.877 279 T HN 0.049 nan 8.240 nan 0.000 0.457 280 V N 1.574 121.525 119.914 0.062 0.000 2.407 280 V HA -0.117 4.015 4.120 0.020 0.000 0.248 280 V C 2.171 178.320 176.094 0.091 0.000 1.055 280 V CA 2.555 64.891 62.300 0.061 0.000 1.049 280 V CB -0.634 31.189 31.823 0.000 0.000 0.662 280 V HN 0.508 nan 8.190 nan 0.000 0.455 281 D N -0.403 120.046 120.400 0.081 0.000 2.117 281 D HA -0.182 4.470 4.640 0.020 0.000 0.197 281 D C 2.275 178.667 176.300 0.153 0.000 0.987 281 D CA 1.529 55.602 54.000 0.120 0.000 0.829 281 D CB -0.297 40.552 40.800 0.081 0.000 0.961 281 D HN 0.413 nan 8.370 nan 0.000 0.460 282 R N 0.444 121.017 120.500 0.122 0.000 2.092 282 R HA -0.046 4.306 4.340 0.020 0.000 0.231 282 R C 2.024 178.419 176.300 0.159 0.000 1.119 282 R CA 1.326 57.498 56.100 0.119 0.000 0.970 282 R CB -0.042 30.315 30.300 0.096 0.000 0.864 282 R HN 0.098 nan 8.270 nan 0.000 0.440 283 A N -0.160 122.777 122.820 0.196 0.000 1.968 283 A HA -0.113 4.219 4.320 0.020 0.000 0.217 283 A C 1.839 179.557 177.584 0.223 0.000 1.169 283 A CA 0.660 52.865 52.037 0.280 0.000 0.638 283 A CB -0.547 18.645 19.000 0.320 0.000 0.812 283 A HN 0.443 nan 8.150 nan 0.000 0.446 284 F N 1.984 121.932 119.950 -0.003 0.000 2.186 284 F HA -0.158 4.380 4.527 0.019 0.000 0.299 284 F C 2.774 178.560 175.800 -0.023 0.000 1.090 284 F CA 1.422 59.383 58.000 -0.065 0.000 1.307 284 F CB -0.401 38.577 39.000 -0.037 0.000 1.019 284 F HN 0.343 nan 8.300 nan 0.000 0.489 285 S N -0.475 115.250 115.700 0.042 0.000 2.370 285 S HA -0.246 4.236 4.470 0.020 0.000 0.226 285 S C 1.864 176.428 174.600 -0.060 0.000 1.033 285 S CA 1.223 59.397 58.200 -0.043 0.000 1.011 285 S CB -0.687 62.533 63.200 0.032 0.000 0.852 285 S HN 0.467 nan 8.310 nan 0.000 0.457 286 Q N 0.303 120.130 119.800 0.045 0.000 2.297 286 Q HA 0.145 4.497 4.340 0.020 0.000 0.204 286 Q C 2.047 178.112 176.000 0.109 0.000 0.962 286 Q CA 1.015 56.888 55.803 0.116 0.000 0.879 286 Q CB -0.369 28.519 28.738 0.251 0.000 0.947 286 Q HN 0.757 nan 8.270 nan 0.000 0.462 287 M N 0.135 119.694 119.600 -0.067 0.000 2.288 287 M HA -0.114 4.378 4.480 0.020 0.000 0.266 287 M C 1.566 177.696 176.300 -0.283 0.000 1.072 287 M CA 1.307 56.478 55.300 -0.216 0.000 1.132 287 M CB 0.208 32.522 32.600 -0.477 0.000 1.386 287 M HN -0.075 nan 8.290 nan 0.000 0.432 288 K N 0.237 120.385 120.400 -0.420 0.000 2.097 288 K HA -0.007 4.324 4.320 0.020 0.000 0.205 288 K C 1.936 178.407 176.600 -0.216 0.000 1.050 288 K CA 1.293 57.355 56.287 -0.373 0.000 0.938 288 K CB -0.219 32.035 32.500 -0.410 0.000 0.718 288 K HN 0.413 nan 8.250 nan 0.000 0.442 289 A N 1.259 123.993 122.820 -0.143 0.000 1.933 289 A HA -0.114 4.218 4.320 0.020 0.000 0.218 289 A C 2.313 179.846 177.584 -0.084 0.000 1.175 289 A CA 1.819 53.802 52.037 -0.091 0.000 0.628 289 A CB -0.651 18.324 19.000 -0.041 0.000 0.814 289 A HN 0.326 nan 8.150 nan 0.000 0.444 290 A N -0.193 122.592 122.820 -0.058 0.000 1.930 290 A HA -0.015 4.317 4.320 0.020 0.000 0.217 290 A C 2.087 179.597 177.584 -0.123 0.000 1.175 290 A CA 1.413 53.428 52.037 -0.036 0.000 0.627 290 A CB -0.511 18.521 19.000 0.053 0.000 0.815 290 A HN 0.495 nan 8.150 nan 0.000 0.443 291 I N -1.197 119.251 120.570 -0.204 0.000 2.233 291 I HA -0.196 3.986 4.170 0.020 0.000 0.243 291 I C 2.658 178.496 176.117 -0.465 0.000 1.093 291 I CA 1.342 62.395 61.300 -0.412 0.000 1.380 291 I CB -0.310 37.465 38.000 -0.376 0.000 1.067 291 I HN 0.320 nan 8.210 nan 0.000 0.413 292 R N 1.278 121.602 120.500 -0.293 0.000 2.127 292 R HA -0.182 4.170 4.340 0.020 0.000 0.238 292 R C 2.011 178.199 176.300 -0.187 0.000 1.134 292 R CA 1.678 57.639 56.100 -0.231 0.000 0.975 292 R CB -0.163 30.039 30.300 -0.164 0.000 0.865 292 R HN 0.384 nan 8.270 nan 0.000 0.447 293 A N 0.006 122.733 122.820 -0.155 0.000 2.251 293 A HA -0.017 4.314 4.320 0.020 0.000 0.209 293 A C 1.397 178.926 177.584 -0.093 0.000 1.187 293 A CA 0.398 52.375 52.037 -0.099 0.000 0.823 293 A CB -0.158 18.805 19.000 -0.063 0.000 0.846 293 A HN 0.331 nan 8.150 nan 0.000 0.486 294 N N -0.639 117.962 118.700 -0.165 0.000 2.660 294 N HA 0.038 4.790 4.740 0.020 0.000 0.231 294 N C 0.969 176.455 175.510 -0.041 0.000 1.022 294 N CA 1.626 54.617 53.050 -0.098 0.000 1.178 294 N CB 0.007 38.432 38.487 -0.104 0.000 1.536 294 N HN 0.462 nan 8.380 nan 0.000 0.582 295 Y N -1.932 118.363 120.300 -0.009 0.000 2.527 295 Y HA 0.597 5.160 4.550 0.021 0.000 0.247 295 Y C 1.228 177.121 175.900 -0.012 0.000 1.138 295 Y CA 0.209 58.306 58.100 -0.005 0.000 1.228 295 Y CB 0.113 38.574 38.460 0.001 0.000 1.252 295 Y HN 0.063 nan 8.280 nan 0.000 0.531 296 S N 0.750 116.291 115.700 -0.265 0.000 1.402 296 S HA -0.291 4.191 4.470 0.020 0.000 0.247 296 S C -0.205 174.306 174.600 -0.149 0.000 0.661 296 S CA 1.879 59.968 58.200 -0.184 0.000 1.198 296 S CB -1.680 61.462 63.200 -0.098 0.000 1.282 296 S HN 0.972 nan 8.310 nan 0.000 0.501 297 N N 1.172 119.906 118.700 0.058 0.000 2.710 297 N HA 0.665 5.417 4.740 0.020 0.000 0.257 297 N C -3.327 172.378 175.510 0.326 0.000 1.327 297 N CA -1.296 51.839 53.050 0.140 0.000 0.861 297 N CB 1.426 39.962 38.487 0.082 0.000 1.532 297 N HN 0.286 nan 8.380 nan 0.000 0.499 298 P HA 0.347 nan 4.420 nan 0.000 0.279 298 P C -2.635 174.673 177.300 0.012 0.000 1.252 298 P CA -1.264 61.898 63.100 0.103 0.000 0.811 298 P CB 0.224 31.950 31.700 0.042 0.000 1.035 299 P HA 0.076 nan 4.420 nan 0.000 0.271 299 P C 0.503 177.753 177.300 -0.083 0.000 1.233 299 P CA 0.056 63.125 63.100 -0.051 0.000 0.764 299 P CB 0.640 32.299 31.700 -0.068 0.000 0.825 300 A N 3.592 126.383 122.820 -0.050 0.000 1.897 300 A HA -0.217 4.115 4.320 0.020 0.000 0.215 300 A C 2.133 179.667 177.584 -0.083 0.000 1.181 300 A CA 1.626 53.617 52.037 -0.077 0.000 0.620 300 A CB -1.602 17.376 19.000 -0.037 0.000 0.821 300 A HN 0.641 nan 8.150 nan 0.000 0.443 301 H N -0.207 118.797 119.070 -0.110 0.000 2.261 301 H HA -0.169 4.386 4.556 -0.003 0.000 0.290 301 H C 2.238 177.489 175.328 -0.129 0.000 1.081 301 H CA 2.666 58.654 56.048 -0.099 0.000 1.196 301 H CB -0.700 29.019 29.762 -0.071 0.000 1.350 301 H HN 0.347 nan 8.280 nan 0.000 0.498 302 G N -0.617 108.096 108.800 -0.145 0.000 2.442 302 G HA2 -0.247 3.725 3.960 0.020 0.000 0.219 302 G HA3 -0.247 3.725 3.960 0.020 0.000 0.219 302 G C 1.857 176.548 174.900 -0.348 0.000 1.141 302 G CA 1.079 46.038 45.100 -0.235 0.000 0.763 302 G HN 0.658 nan 8.290 nan 0.000 0.554 303 A N 0.462 123.045 122.820 -0.394 0.000 1.969 303 A HA 0.109 4.441 4.320 0.020 0.000 0.218 303 A C 2.680 180.039 177.584 -0.376 0.000 1.169 303 A CA 2.037 53.718 52.037 -0.593 0.000 0.635 303 A CB -0.461 17.999 19.000 -0.901 0.000 0.810 303 A HN 0.294 nan 8.150 nan 0.000 0.445 304 S N -0.413 115.107 115.700 -0.299 0.000 2.368 304 S HA -0.126 4.356 4.470 0.020 0.000 0.225 304 S C 1.922 176.384 174.600 -0.229 0.000 1.030 304 S CA 1.399 59.475 58.200 -0.207 0.000 0.999 304 S CB -0.412 62.689 63.200 -0.165 0.000 0.844 304 S HN 0.344 nan 8.310 nan 0.000 0.459 305 V N 1.538 121.256 119.914 -0.328 0.000 2.287 305 V HA -0.162 3.970 4.120 0.020 0.000 0.248 305 V C 2.294 178.192 176.094 -0.327 0.000 1.053 305 V CA 1.591 63.710 62.300 -0.301 0.000 1.027 305 V CB -0.724 30.898 31.823 -0.334 0.000 0.646 305 V HN 0.342 nan 8.190 nan 0.000 0.447 306 V N 0.151 119.776 119.914 -0.481 0.000 2.358 306 V HA -0.227 3.904 4.120 0.020 0.000 0.246 306 V C 2.658 178.476 176.094 -0.461 0.000 1.047 306 V CA 1.930 63.776 62.300 -0.756 0.000 1.035 306 V CB -1.114 30.037 31.823 -1.121 0.000 0.658 306 V HN 0.561 nan 8.190 nan 0.000 0.452 307 A N 0.508 123.188 122.820 -0.233 0.000 1.898 307 A HA -0.230 4.102 4.320 0.020 0.000 0.216 307 A C 2.536 180.033 177.584 -0.146 0.000 1.181 307 A CA 2.504 54.459 52.037 -0.137 0.000 0.620 307 A CB -0.944 18.043 19.000 -0.021 0.000 0.819 307 A HN 0.601 nan 8.150 nan 0.000 0.442 308 T N -1.394 113.072 114.554 -0.146 0.000 2.812 308 T HA -0.064 4.298 4.350 0.020 0.000 0.264 308 T C 1.852 176.452 174.700 -0.167 0.000 1.042 308 T CA 1.422 63.431 62.100 -0.151 0.000 1.140 308 T CB -0.518 68.264 68.868 -0.144 0.000 0.870 308 T HN 0.327 nan 8.240 nan 0.000 0.445 309 I N 0.834 121.307 120.570 -0.161 0.000 2.113 309 I HA -0.081 4.101 4.170 0.020 0.000 0.238 309 I C 2.591 178.646 176.117 -0.103 0.000 1.070 309 I CA 1.422 62.653 61.300 -0.115 0.000 1.332 309 I CB -0.351 37.596 38.000 -0.089 0.000 1.044 309 I HN 0.244 nan 8.210 nan 0.000 0.402 310 L N 0.408 121.534 121.223 -0.161 0.000 2.353 310 L HA -0.147 4.205 4.340 0.020 0.000 0.220 310 L C 2.213 179.035 176.870 -0.078 0.000 1.133 310 L CA 1.252 56.019 54.840 -0.122 0.000 0.798 310 L CB -0.450 41.490 42.059 -0.199 0.000 0.922 310 L HN 0.386 nan 8.230 nan 0.000 0.445 311 S N -2.101 113.543 115.700 -0.094 0.000 2.557 311 S HA 0.076 4.557 4.470 0.020 0.000 0.223 311 S C 0.465 175.022 174.600 -0.072 0.000 0.969 311 S CA -0.540 57.615 58.200 -0.073 0.000 0.927 311 S CB -0.153 63.002 63.200 -0.075 0.000 0.806 311 S HN 0.354 nan 8.310 nan 0.000 0.489 312 N N 1.018 119.673 118.700 -0.075 0.000 2.346 312 N HA 0.278 5.030 4.740 0.020 0.000 0.289 312 N C -0.612 174.876 175.510 -0.038 0.000 1.027 312 N CA -0.325 52.680 53.050 -0.076 0.000 0.864 312 N CB 2.176 40.586 38.487 -0.129 0.000 1.370 312 N HN -0.059 nan 8.380 nan 0.000 0.481 313 D N 2.771 123.155 120.400 -0.025 0.000 2.277 313 D HA 0.162 4.814 4.640 0.020 0.000 0.208 313 D C 1.550 177.848 176.300 -0.004 0.000 0.962 313 D CA 0.936 54.933 54.000 -0.005 0.000 0.865 313 D CB 0.373 41.170 40.800 -0.004 0.000 0.939 313 D HN 0.646 nan 8.370 nan 0.000 0.510 314 A N 0.288 123.098 122.820 -0.017 0.000 1.845 314 A HA -0.133 4.199 4.320 0.020 0.000 0.215 314 A C 2.035 179.618 177.584 -0.002 0.000 1.195 314 A CA 0.943 52.972 52.037 -0.014 0.000 0.616 314 A CB -0.792 18.194 19.000 -0.023 0.000 0.832 314 A HN 0.272 nan 8.150 nan 0.000 0.443 315 L N -0.314 120.903 121.223 -0.010 0.000 2.017 315 L HA -0.097 4.255 4.340 0.020 0.000 0.208 315 L C 2.571 179.488 176.870 0.078 0.000 1.073 315 L CA 2.133 56.981 54.840 0.013 0.000 0.745 315 L CB -0.961 41.079 42.059 -0.032 0.000 0.894 315 L HN 0.499 nan 8.230 nan 0.000 0.432 316 R N -0.825 119.724 120.500 0.082 0.000 2.096 316 R HA -0.156 4.196 4.340 0.020 0.000 0.235 316 R C 2.131 178.533 176.300 0.170 0.000 1.127 316 R CA 1.282 57.495 56.100 0.188 0.000 0.968 316 R CB -0.113 30.270 30.300 0.139 0.000 0.861 316 R HN 0.371 nan 8.270 nan 0.000 0.440 317 A N 0.984 123.842 122.820 0.065 0.000 1.902 317 A HA -0.121 4.210 4.320 0.020 0.000 0.217 317 A C 2.101 179.672 177.584 -0.022 0.000 1.181 317 A CA 1.261 53.301 52.037 0.004 0.000 0.623 317 A CB -0.398 18.597 19.000 -0.009 0.000 0.818 317 A HN 0.331 nan 8.150 nan 0.000 0.443 318 I N -2.388 118.189 120.570 0.012 0.000 2.202 318 I HA -0.247 3.935 4.170 0.020 0.000 0.242 318 I C 2.429 178.533 176.117 -0.021 0.000 1.091 318 I CA 1.537 62.833 61.300 -0.006 0.000 1.368 318 I CB -0.424 37.587 38.000 0.019 0.000 1.058 318 I HN 0.717 nan 8.210 nan 0.000 0.410 319 W N 2.570 123.790 121.300 -0.133 0.000 2.335 319 W HA -0.227 4.445 4.660 0.020 0.000 0.311 319 W C 2.359 178.726 176.519 -0.254 0.000 1.213 319 W CA 1.697 58.913 57.345 -0.215 0.000 1.274 319 W CB -0.371 28.938 29.460 -0.251 0.000 1.148 319 W HN 0.084 nan 8.180 nan 0.000 0.498 320 E N -0.365 119.466 120.200 -0.616 0.000 2.118 320 E HA -0.323 4.039 4.350 0.020 0.000 0.195 320 E C 1.993 178.248 176.600 -0.576 0.000 0.992 320 E CA 1.611 57.514 56.400 -0.827 0.000 0.804 320 E CB -0.416 29.007 29.700 -0.462 0.000 0.741 320 E HN 0.259 nan 8.360 nan 0.000 0.458 321 Q N 1.321 120.907 119.800 -0.357 0.000 2.079 321 Q HA -0.160 4.192 4.340 0.020 0.000 0.200 321 Q C 1.604 177.428 176.000 -0.293 0.000 0.974 321 Q CA 1.514 57.158 55.803 -0.266 0.000 0.840 321 Q CB 0.013 28.654 28.738 -0.162 0.000 0.898 321 Q HN 0.280 nan 8.270 nan 0.000 0.430 322 E N -0.556 119.458 120.200 -0.311 0.000 2.153 322 E HA -0.168 4.193 4.350 0.020 0.000 0.194 322 E C 1.751 178.107 176.600 -0.407 0.000 0.988 322 E CA 0.942 57.175 56.400 -0.278 0.000 0.811 322 E CB -0.101 29.485 29.700 -0.190 0.000 0.746 322 E HN 0.277 nan 8.360 nan 0.000 0.466 323 L N 0.828 121.674 121.223 -0.629 0.000 2.095 323 L HA -0.109 4.243 4.340 0.020 0.000 0.204 323 L C 2.598 179.111 176.870 -0.595 0.000 1.080 323 L CA 2.227 56.628 54.840 -0.732 0.000 0.759 323 L CB -0.862 40.580 42.059 -1.029 0.000 0.914 323 L HN 0.094 nan 8.230 nan 0.000 0.439 324 T N -2.800 111.466 114.554 -0.480 0.000 2.833 324 T HA -0.175 4.187 4.350 0.020 0.000 0.269 324 T C 1.664 176.208 174.700 -0.259 0.000 1.054 324 T CA 1.528 63.423 62.100 -0.343 0.000 1.135 324 T CB -0.509 68.200 68.868 -0.265 0.000 0.869 324 T HN 0.361 nan 8.240 nan 0.000 0.466 325 D N 0.860 121.115 120.400 -0.241 0.000 2.117 325 D HA -0.016 4.636 4.640 0.020 0.000 0.197 325 D C 2.153 178.370 176.300 -0.138 0.000 0.987 325 D CA 1.250 55.160 54.000 -0.152 0.000 0.829 325 D CB -0.366 40.361 40.800 -0.121 0.000 0.961 325 D HN 0.477 nan 8.370 nan 0.000 0.460 326 M N -0.056 119.386 119.600 -0.263 0.000 2.086 326 M HA -0.142 4.349 4.480 0.020 0.000 0.261 326 M C 2.347 178.552 176.300 -0.158 0.000 1.067 326 M CA 1.240 56.344 55.300 -0.327 0.000 1.116 326 M CB -0.150 32.029 32.600 -0.701 0.000 1.348 326 M HN -0.096 nan 8.290 nan 0.000 0.407 327 R N 0.525 120.845 120.500 -0.301 0.000 2.083 327 R HA -0.211 4.141 4.340 0.020 0.000 0.237 327 R C 2.056 178.328 176.300 -0.046 0.000 1.137 327 R CA 2.001 57.996 56.100 -0.176 0.000 0.951 327 R CB -0.225 29.912 30.300 -0.271 0.000 0.851 327 R HN 0.459 nan 8.270 nan 0.000 0.434 328 Q N -0.386 119.372 119.800 -0.069 0.000 2.170 328 Q HA -0.179 4.173 4.340 0.020 0.000 0.203 328 Q C 2.242 178.252 176.000 0.017 0.000 0.976 328 Q CA 1.520 57.306 55.803 -0.028 0.000 0.858 328 Q CB -0.127 28.583 28.738 -0.046 0.000 0.907 328 Q HN 0.325 nan 8.270 nan 0.000 0.433 329 R N 0.657 121.187 120.500 0.051 0.000 2.075 329 R HA -0.123 4.229 4.340 0.020 0.000 0.232 329 R C 2.055 178.410 176.300 0.092 0.000 1.126 329 R CA 1.107 57.261 56.100 0.089 0.000 0.963 329 R CB -0.123 30.280 30.300 0.171 0.000 0.858 329 R HN 0.235 nan 8.270 nan 0.000 0.435 330 I N 0.835 121.485 120.570 0.134 0.000 2.226 330 I HA -0.294 3.888 4.170 0.020 0.000 0.245 330 I C 2.390 178.538 176.117 0.051 0.000 1.100 330 I CA 1.443 62.803 61.300 0.101 0.000 1.374 330 I CB -0.209 37.882 38.000 0.152 0.000 1.057 330 I HN 0.276 nan 8.210 nan 0.000 0.413 331 Q N 0.161 119.991 119.800 0.050 0.000 2.170 331 Q HA -0.182 4.170 4.340 0.020 0.000 0.203 331 Q C 2.330 178.350 176.000 0.032 0.000 0.976 331 Q CA 1.232 57.058 55.803 0.037 0.000 0.858 331 Q CB -0.106 28.649 28.738 0.028 0.000 0.907 331 Q HN 0.454 nan 8.270 nan 0.000 0.433 332 R N -0.456 120.061 120.500 0.029 0.000 2.115 332 R HA 0.023 4.375 4.340 0.020 0.000 0.226 332 R C 2.082 178.399 176.300 0.028 0.000 1.100 332 R CA 0.801 56.916 56.100 0.025 0.000 0.980 332 R CB 0.085 30.397 30.300 0.019 0.000 0.875 332 R HN 0.226 nan 8.270 nan 0.000 0.445 333 M N 0.132 119.746 119.600 0.023 0.000 2.254 333 M HA -0.064 4.427 4.480 0.020 0.000 0.265 333 M C 1.893 178.218 176.300 0.043 0.000 1.066 333 M CA 1.528 56.837 55.300 0.015 0.000 1.123 333 M CB -0.537 32.047 32.600 -0.027 0.000 1.388 333 M HN 0.086 nan 8.290 nan 0.000 0.425 334 R N -0.149 120.377 120.500 0.043 0.000 2.075 334 R HA -0.108 4.244 4.340 0.020 0.000 0.232 334 R C 2.235 178.609 176.300 0.122 0.000 1.126 334 R CA 0.970 57.122 56.100 0.086 0.000 0.963 334 R CB -0.303 30.035 30.300 0.062 0.000 0.858 334 R HN 0.516 nan 8.270 nan 0.000 0.435 335 Q N 0.857 120.699 119.800 0.071 0.000 2.046 335 Q HA -0.109 4.243 4.340 0.020 0.000 0.200 335 Q C 2.343 178.370 176.000 0.045 0.000 0.975 335 Q CA 1.004 56.835 55.803 0.047 0.000 0.836 335 Q CB -0.241 28.514 28.738 0.029 0.000 0.896 335 Q HN 0.375 nan 8.270 nan 0.000 0.428 336 L N 0.256 121.512 121.223 0.055 0.000 2.079 336 L HA -0.198 4.154 4.340 0.020 0.000 0.210 336 L C 2.364 179.278 176.870 0.073 0.000 1.081 336 L CA 1.049 55.918 54.840 0.047 0.000 0.752 336 L CB -0.276 41.811 42.059 0.046 0.000 0.896 336 L HN 0.143 nan 8.230 nan 0.000 0.433 337 F N -0.030 119.877 119.950 -0.072 0.000 2.051 337 F HA -0.210 4.330 4.527 0.021 0.000 0.296 337 F C 2.277 177.995 175.800 -0.137 0.000 1.122 337 F CA 1.898 59.833 58.000 -0.109 0.000 1.201 337 F CB -0.732 38.204 39.000 -0.107 0.000 0.978 337 F HN -0.218 nan 8.300 nan 0.000 0.472 338 V N 1.159 120.977 119.914 -0.161 0.000 2.282 338 V HA -0.376 3.755 4.120 0.020 0.000 0.249 338 V C 2.330 178.296 176.094 -0.213 0.000 1.057 338 V CA 2.216 64.359 62.300 -0.262 0.000 1.032 338 V CB -0.954 30.808 31.823 -0.102 0.000 0.645 338 V HN 0.368 nan 8.190 nan 0.000 0.447 339 N N 0.334 118.964 118.700 -0.117 0.000 2.025 339 N HA -0.151 4.601 4.740 0.020 0.000 0.194 339 N C 1.945 177.385 175.510 -0.116 0.000 1.044 339 N CA 2.203 55.199 53.050 -0.089 0.000 0.851 339 N CB -0.944 37.515 38.487 -0.046 0.000 1.036 339 N HN 0.493 nan 8.380 nan 0.000 0.422 340 T N 2.033 116.515 114.554 -0.120 0.000 2.803 340 T HA -0.068 4.294 4.350 0.020 0.000 0.269 340 T C 2.148 176.733 174.700 -0.191 0.000 1.052 340 T CA 0.731 62.759 62.100 -0.121 0.000 1.136 340 T CB -0.245 68.578 68.868 -0.076 0.000 0.864 340 T HN 0.130 nan 8.240 nan 0.000 0.467 341 L N 0.281 121.306 121.223 -0.331 0.000 1.988 341 L HA -0.071 4.281 4.340 0.020 0.000 0.207 341 L C 2.743 179.478 176.870 -0.225 0.000 1.071 341 L CA 1.205 55.810 54.840 -0.391 0.000 0.744 341 L CB -0.419 41.202 42.059 -0.730 0.000 0.893 341 L HN 0.116 nan 8.230 nan 0.000 0.433 342 Q N -0.508 119.180 119.800 -0.187 0.000 2.561 342 Q HA -0.212 4.140 4.340 0.020 0.000 0.217 342 Q C 1.719 177.675 176.000 -0.072 0.000 0.980 342 Q CA 0.997 56.743 55.803 -0.094 0.000 0.927 342 Q CB 0.005 28.700 28.738 -0.071 0.000 0.980 342 Q HN 0.435 nan 8.270 nan 0.000 0.525 343 E N -0.422 119.725 120.200 -0.087 0.000 2.206 343 E HA 0.005 4.367 4.350 0.020 0.000 0.195 343 E C 0.696 177.261 176.600 -0.058 0.000 0.935 343 E CA 0.137 56.500 56.400 -0.062 0.000 0.875 343 E CB 0.299 29.963 29.700 -0.060 0.000 0.841 343 E HN 0.085 nan 8.360 nan 0.000 0.477 344 K N 0.826 121.180 120.400 -0.077 0.000 2.569 344 K HA 0.109 4.441 4.320 0.020 0.000 0.193 344 K C 0.041 176.607 176.600 -0.056 0.000 1.026 344 K CA 0.364 56.611 56.287 -0.066 0.000 1.093 344 K CB 0.335 32.785 32.500 -0.083 0.000 0.849 344 K HN 0.260 nan 8.250 nan 0.000 0.509 345 G N 1.180 109.950 108.800 -0.049 0.000 3.265 345 G HA2 -0.017 3.954 3.960 0.020 0.000 0.488 345 G HA3 -0.017 3.954 3.960 0.020 0.000 0.488 345 G C -0.537 174.349 174.900 -0.023 0.000 0.742 345 G CA -0.208 44.874 45.100 -0.030 0.000 0.841 345 G HN 0.446 nan 8.290 nan 0.000 0.457 346 A N 2.034 124.851 122.820 -0.005 0.000 2.596 346 A HA 0.655 4.987 4.320 0.020 0.000 0.305 346 A C -0.338 177.271 177.584 0.042 0.000 1.032 346 A CA 0.071 52.118 52.037 0.017 0.000 0.776 346 A CB 0.548 19.557 19.000 0.014 0.000 1.253 346 A HN 1.857 nan 8.150 nan 0.000 0.402 347 N N 1.313 120.040 118.700 0.045 0.000 2.438 347 N HA 0.520 5.272 4.740 0.020 0.000 0.267 347 N C 0.295 175.850 175.510 0.075 0.000 1.222 347 N CA 0.942 54.021 53.050 0.048 0.000 0.930 347 N CB 0.086 38.595 38.487 0.037 0.000 1.083 347 N HN 0.800 nan 8.380 nan 0.000 0.476 348 R N 1.085 121.634 120.500 0.082 0.000 3.400 348 R HA 0.372 4.724 4.340 0.020 0.000 0.267 348 R C -1.923 174.417 176.300 0.065 0.000 0.924 348 R CA -1.007 55.146 56.100 0.089 0.000 0.787 348 R CB 0.384 30.842 30.300 0.263 0.000 1.658 348 R HN 0.367 nan 8.270 nan 0.000 0.443 349 D N -0.913 119.490 120.400 0.005 0.000 2.266 349 D HA 0.269 4.921 4.640 0.020 0.000 0.218 349 D C -1.690 174.537 176.300 -0.120 0.000 1.311 349 D CA -0.376 53.636 54.000 0.021 0.000 0.918 349 D CB 0.585 41.411 40.800 0.045 0.000 1.530 349 D HN 0.460 nan 8.370 nan 0.000 0.514 350 F N 2.010 121.833 119.950 -0.211 0.000 2.819 350 F HA 0.223 4.762 4.527 0.020 0.000 0.294 350 F C 1.859 177.263 175.800 -0.661 0.000 1.166 350 F CA -0.259 57.363 58.000 -0.630 0.000 1.374 350 F CB 0.599 39.272 39.000 -0.545 0.000 0.956 350 F HN 0.238 nan 8.300 nan 0.000 0.509 351 S N 0.303 115.872 115.700 -0.218 0.000 2.399 351 S HA -0.219 4.263 4.470 0.020 0.000 0.231 351 S C 1.941 176.490 174.600 -0.086 0.000 1.022 351 S CA 1.249 59.392 58.200 -0.094 0.000 0.983 351 S CB -0.566 62.645 63.200 0.019 0.000 0.803 351 S HN 0.648 nan 8.310 nan 0.000 0.480 352 F N 1.569 121.556 119.950 0.062 0.000 2.250 352 F HA -0.024 4.514 4.527 0.020 0.000 0.301 352 F C 1.735 177.605 175.800 0.118 0.000 1.077 352 F CA 0.308 58.357 58.000 0.081 0.000 1.348 352 F CB -0.913 38.127 39.000 0.066 0.000 1.040 352 F HN 0.067 nan 8.300 nan 0.000 0.509 353 I N 1.493 121.873 120.570 -0.318 0.000 2.264 353 I HA -0.252 3.930 4.170 0.020 0.000 0.248 353 I C 2.346 178.504 176.117 0.069 0.000 1.111 353 I CA 1.272 62.557 61.300 -0.025 0.000 1.382 353 I CB -0.952 37.049 38.000 0.001 0.000 1.060 353 I HN 0.253 nan 8.210 nan 0.000 0.418 354 I N 0.633 121.225 120.570 0.036 0.000 2.830 354 I HA -0.145 4.037 4.170 0.020 0.000 0.263 354 I C 1.992 178.156 176.117 0.079 0.000 1.230 354 I CA 0.902 62.235 61.300 0.056 0.000 1.480 354 I CB -1.015 37.006 38.000 0.035 0.000 1.095 354 I HN 0.193 nan 8.210 nan 0.000 0.455 355 K N 0.908 121.374 120.400 0.110 0.000 2.400 355 K HA 0.125 4.457 4.320 0.020 0.000 0.194 355 K C 0.566 177.247 176.600 0.136 0.000 1.033 355 K CA 0.191 56.551 56.287 0.121 0.000 1.021 355 K CB 0.087 32.673 32.500 0.144 0.000 0.808 355 K HN 0.474 nan 8.250 nan 0.000 0.505 356 Q N 1.269 121.162 119.800 0.154 0.000 2.230 356 Q HA 0.235 4.587 4.340 0.020 0.000 0.253 356 Q C -0.459 175.613 176.000 0.121 0.000 0.919 356 Q CA -0.574 55.324 55.803 0.157 0.000 0.908 356 Q CB 1.189 30.048 28.738 0.202 0.000 1.245 356 Q HN 0.017 nan 8.270 nan 0.000 0.437 357 N N 0.908 119.682 118.700 0.124 0.000 2.487 357 N HA 0.590 5.342 4.740 0.020 0.000 0.292 357 N C 0.249 175.790 175.510 0.052 0.000 1.108 357 N CA 0.364 53.477 53.050 0.105 0.000 0.956 357 N CB 1.610 40.184 38.487 0.145 0.000 1.176 357 N HN 0.862 nan 8.380 nan 0.000 0.484 358 G N 0.319 109.134 108.800 0.025 0.000 2.587 358 G HA2 -0.232 3.740 3.960 0.020 0.000 0.212 358 G HA3 -0.232 3.740 3.960 0.020 0.000 0.212 358 G C 0.507 175.279 174.900 -0.212 0.000 1.327 358 G CA -0.132 44.901 45.100 -0.111 0.000 0.898 358 G HN 0.466 nan 8.290 nan 0.000 0.551 359 M N -0.372 118.909 119.600 -0.533 0.000 2.476 359 M HA 0.303 4.795 4.480 0.020 0.000 0.262 359 M C 0.365 176.263 176.300 -0.669 0.000 1.111 359 M CA 1.031 55.936 55.300 -0.658 0.000 1.127 359 M CB 0.070 32.081 32.600 -0.982 0.000 1.376 359 M HN 0.258 nan 8.290 nan 0.000 0.465 360 F N 0.255 120.115 119.950 -0.150 0.000 2.541 360 F HA 0.620 5.159 4.527 0.019 0.000 0.331 360 F C 0.488 176.250 175.800 -0.062 0.000 1.057 360 F CA -1.265 56.668 58.000 -0.111 0.000 0.975 360 F CB 1.390 40.300 39.000 -0.150 0.000 1.246 360 F HN -0.060 nan 8.300 nan 0.000 0.484 361 S N -0.102 115.715 115.700 0.195 0.000 2.614 361 S HA 0.519 5.001 4.470 0.020 0.000 0.280 361 S C -1.821 172.929 174.600 0.250 0.000 1.111 361 S CA -0.987 57.312 58.200 0.165 0.000 0.847 361 S CB 0.628 63.961 63.200 0.221 0.000 1.079 361 S HN 0.269 nan 8.310 nan 0.000 0.452 362 F N 3.222 123.274 119.950 0.170 0.000 2.424 362 F HA 0.415 4.954 4.527 0.020 0.000 0.356 362 F C 2.085 178.064 175.800 0.297 0.000 1.110 362 F CA -0.825 57.259 58.000 0.139 0.000 1.161 362 F CB 1.320 40.311 39.000 -0.015 0.000 1.115 362 F HN 0.895 nan 8.300 nan 0.000 0.507 363 S N 1.708 117.706 115.700 0.497 0.000 2.447 363 S HA 0.064 4.546 4.470 0.020 0.000 0.233 363 S C 1.582 176.509 174.600 0.546 0.000 1.006 363 S CA 0.547 59.077 58.200 0.551 0.000 0.957 363 S CB -0.549 62.902 63.200 0.419 0.000 0.773 363 S HN 1.274 nan 8.310 nan 0.000 0.507 364 G N 0.376 109.372 108.800 0.325 0.000 2.149 364 G HA2 -0.166 3.806 3.960 0.020 0.000 0.235 364 G HA3 -0.166 3.806 3.960 0.020 0.000 0.235 364 G C -0.359 174.649 174.900 0.180 0.000 1.018 364 G CA 0.085 45.316 45.100 0.218 0.000 0.728 364 G HN 0.439 nan 8.290 nan 0.000 0.508 365 L N 1.452 122.770 121.223 0.158 0.000 2.343 365 L HA 0.731 5.083 4.340 0.020 0.000 0.275 365 L C 1.420 178.318 176.870 0.046 0.000 1.056 365 L CA 0.076 54.992 54.840 0.127 0.000 0.804 365 L CB 1.438 43.585 42.059 0.145 0.000 1.203 365 L HN 0.433 nan 8.230 nan 0.000 0.440 366 T N -1.207 113.374 114.554 0.044 0.000 2.828 366 T HA 0.178 4.540 4.350 0.020 0.000 0.290 366 T C 1.160 175.864 174.700 0.008 0.000 1.019 366 T CA -0.456 61.652 62.100 0.014 0.000 1.031 366 T CB 0.662 69.542 68.868 0.021 0.000 1.001 366 T HN 0.627 nan 8.240 nan 0.000 0.531 367 K N 0.532 120.928 120.400 -0.007 0.000 2.059 367 K HA -0.245 4.087 4.320 0.020 0.000 0.212 367 K C 1.913 178.517 176.600 0.006 0.000 1.050 367 K CA 2.229 58.513 56.287 -0.006 0.000 0.927 367 K CB -0.298 32.196 32.500 -0.010 0.000 0.714 367 K HN 0.735 nan 8.250 nan 0.000 0.447 368 E N 0.696 120.904 120.200 0.013 0.000 2.077 368 E HA -0.183 4.178 4.350 0.020 0.000 0.193 368 E C 2.194 178.815 176.600 0.035 0.000 0.989 368 E CA 1.420 57.832 56.400 0.020 0.000 0.800 368 E CB -0.104 29.610 29.700 0.022 0.000 0.746 368 E HN 0.383 nan 8.360 nan 0.000 0.452 369 Q N 0.021 119.848 119.800 0.045 0.000 2.061 369 Q HA -0.162 4.190 4.340 0.020 0.000 0.204 369 Q C 2.440 178.479 176.000 0.065 0.000 0.984 369 Q CA 1.983 57.826 55.803 0.066 0.000 0.846 369 Q CB -0.313 28.469 28.738 0.074 0.000 0.902 369 Q HN 0.426 nan 8.270 nan 0.000 0.421 370 V N -1.538 118.403 119.914 0.045 0.000 2.626 370 V HA -0.169 3.963 4.120 0.020 0.000 0.252 370 V C 1.919 178.016 176.094 0.005 0.000 1.067 370 V CA 1.339 63.658 62.300 0.033 0.000 1.081 370 V CB -0.539 31.299 31.823 0.025 0.000 0.686 370 V HN 0.317 nan 8.190 nan 0.000 0.468 371 L N -0.183 121.042 121.223 0.003 0.000 2.072 371 L HA -0.028 4.324 4.340 0.020 0.000 0.205 371 L C 2.998 179.864 176.870 -0.007 0.000 1.079 371 L CA 1.888 56.717 54.840 -0.018 0.000 0.752 371 L CB -0.278 41.776 42.059 -0.010 0.000 0.906 371 L HN 0.319 nan 8.230 nan 0.000 0.436 372 R N -0.576 119.946 120.500 0.037 0.000 2.092 372 R HA -0.176 4.176 4.340 0.020 0.000 0.231 372 R C 2.231 178.621 176.300 0.149 0.000 1.119 372 R CA 1.059 57.201 56.100 0.070 0.000 0.970 372 R CB -0.100 30.264 30.300 0.107 0.000 0.864 372 R HN 0.210 nan 8.270 nan 0.000 0.440 373 L N 1.269 122.595 121.223 0.172 0.000 2.017 373 L HA -0.167 4.185 4.340 0.020 0.000 0.208 373 L C 2.577 179.542 176.870 0.159 0.000 1.073 373 L CA 1.906 56.896 54.840 0.250 0.000 0.745 373 L CB -0.689 41.442 42.059 0.120 0.000 0.894 373 L HN 0.167 nan 8.230 nan 0.000 0.432 374 R N -0.469 120.012 120.500 -0.031 0.000 2.075 374 R HA -0.163 4.189 4.340 0.020 0.000 0.230 374 R C 2.185 178.404 176.300 -0.135 0.000 1.140 374 R CA 1.843 57.794 56.100 -0.247 0.000 0.928 374 R CB -0.366 29.655 30.300 -0.464 0.000 0.834 374 R HN 0.396 nan 8.270 nan 0.000 0.429 375 E N -0.238 119.904 120.200 -0.096 0.000 2.085 375 E HA -0.245 4.117 4.350 0.020 0.000 0.194 375 E C 1.862 178.404 176.600 -0.097 0.000 0.994 375 E CA 1.668 58.025 56.400 -0.072 0.000 0.801 375 E CB 0.030 29.694 29.700 -0.060 0.000 0.743 375 E HN 0.504 nan 8.360 nan 0.000 0.453 376 E N -1.210 118.896 120.200 -0.156 0.000 2.364 376 E HA -0.022 4.340 4.350 0.020 0.000 0.196 376 E C 0.783 176.983 176.600 -0.666 0.000 0.990 376 E CA 0.256 56.388 56.400 -0.446 0.000 0.886 376 E CB 0.368 29.682 29.700 -0.645 0.000 0.866 376 E HN 0.145 nan 8.360 nan 0.000 0.493 377 F N -1.490 118.478 119.950 0.030 0.000 2.817 377 F HA 0.372 4.910 4.527 0.019 0.000 0.333 377 F C 1.257 177.111 175.800 0.089 0.000 1.085 377 F CA 0.251 58.281 58.000 0.050 0.000 1.170 377 F CB 1.573 40.599 39.000 0.045 0.000 1.066 377 F HN 0.079 nan 8.300 nan 0.000 0.564 378 G N 1.254 110.200 108.800 0.243 0.000 2.143 378 G HA2 -0.249 3.723 3.960 0.020 0.000 0.248 378 G HA3 -0.249 3.723 3.960 0.020 0.000 0.248 378 G C -0.112 175.052 174.900 0.441 0.000 0.991 378 G CA 0.147 45.448 45.100 0.334 0.000 0.689 378 G HN 0.157 nan 8.290 nan 0.000 0.522 379 V N 0.849 120.946 119.914 0.305 0.000 2.432 379 V HA 0.540 4.672 4.120 0.020 0.000 0.275 379 V C 0.038 176.260 176.094 0.214 0.000 1.043 379 V CA -0.694 61.767 62.300 0.268 0.000 0.925 379 V CB 0.772 32.691 31.823 0.160 0.000 0.985 379 V HN 0.216 nan 8.190 nan 0.000 0.466 380 Y N 3.000 123.350 120.300 0.083 0.000 2.341 380 Y HA 0.757 5.319 4.550 0.021 0.000 0.337 380 Y C 0.378 176.282 175.900 0.007 0.000 1.014 380 Y CA -0.465 57.668 58.100 0.054 0.000 1.111 380 Y CB 1.913 40.397 38.460 0.039 0.000 1.194 380 Y HN 0.770 nan 8.280 nan 0.000 0.462 381 A N 1.790 124.670 122.820 0.099 0.000 2.587 381 A HA 0.710 5.042 4.320 0.020 0.000 0.293 381 A C -1.445 176.179 177.584 0.068 0.000 1.087 381 A CA -0.834 51.250 52.037 0.079 0.000 0.692 381 A CB 0.744 19.788 19.000 0.073 0.000 1.291 381 A HN 0.426 nan 8.150 nan 0.000 0.407 382 V N 1.925 121.882 119.914 0.072 0.000 2.673 382 V HA 0.251 4.383 4.120 0.020 0.000 0.303 382 V C 1.921 178.047 176.094 0.053 0.000 1.046 382 V CA 0.806 63.143 62.300 0.062 0.000 1.126 382 V CB 0.635 32.496 31.823 0.063 0.000 0.934 382 V HN 1.448 nan 8.190 nan 0.000 0.487 383 A N 4.132 126.972 122.820 0.034 0.000 2.009 383 A HA -0.202 4.130 4.320 0.020 0.000 0.222 383 A C 2.261 179.843 177.584 -0.002 0.000 1.175 383 A CA 2.333 54.378 52.037 0.013 0.000 0.651 383 A CB -0.727 18.278 19.000 0.007 0.000 0.815 383 A HN 1.181 nan 8.150 nan 0.000 0.459 384 S N -1.803 113.906 115.700 0.015 0.000 2.547 384 S HA 0.293 4.775 4.470 0.020 0.000 0.235 384 S C 1.505 176.013 174.600 -0.152 0.000 0.980 384 S CA 1.141 59.314 58.200 -0.045 0.000 0.941 384 S CB -0.650 62.624 63.200 0.124 0.000 0.763 384 S HN 2.047 nan 8.310 nan 0.000 0.532 385 G N 1.292 110.092 108.800 -0.000 0.000 2.143 385 G HA2 -0.310 3.662 3.960 0.020 0.000 0.249 385 G HA3 -0.310 3.662 3.960 0.020 0.000 0.249 385 G C 0.060 175.106 174.900 0.243 0.000 0.981 385 G CA 0.072 45.202 45.100 0.049 0.000 0.665 385 G HN 0.739 nan 8.290 nan 0.000 0.528 386 R N 0.031 120.731 120.500 0.333 0.000 2.442 386 R HA 0.522 4.874 4.340 0.020 0.000 0.291 386 R C -0.484 175.943 176.300 0.211 0.000 1.069 386 R CA -0.071 56.244 56.100 0.357 0.000 1.022 386 R CB 0.726 31.140 30.300 0.189 0.000 0.976 386 R HN 0.119 nan 8.270 nan 0.000 0.443 387 V N 4.326 124.366 119.914 0.210 0.000 2.823 387 V HA 0.221 4.352 4.120 0.020 0.000 0.312 387 V C -0.760 175.423 176.094 0.149 0.000 1.072 387 V CA -0.975 61.399 62.300 0.124 0.000 0.937 387 V CB 2.142 33.993 31.823 0.046 0.000 1.013 387 V HN 0.794 nan 8.190 nan 0.000 0.430 388 N N 3.605 122.357 118.700 0.087 0.000 2.457 388 N HA 0.229 4.980 4.740 0.020 0.000 0.250 388 N C 0.636 176.068 175.510 -0.130 0.000 0.982 388 N CA -0.088 52.974 53.050 0.021 0.000 0.941 388 N CB 1.845 40.362 38.487 0.051 0.000 1.120 388 N HN 0.373 nan 8.380 nan 0.000 0.505 389 V N 3.282 123.089 119.914 -0.178 0.000 2.407 389 V HA -0.193 3.939 4.120 0.020 0.000 0.248 389 V C 2.118 178.104 176.094 -0.179 0.000 1.055 389 V CA 2.155 64.333 62.300 -0.204 0.000 1.049 389 V CB -0.760 30.965 31.823 -0.163 0.000 0.662 389 V HN 0.783 nan 8.190 nan 0.000 0.455 390 A N 0.191 122.900 122.820 -0.185 0.000 2.248 390 A HA 0.118 4.450 4.320 0.020 0.000 0.210 390 A C 2.054 179.481 177.584 -0.261 0.000 1.174 390 A CA 1.178 53.076 52.037 -0.233 0.000 0.750 390 A CB -0.624 18.218 19.000 -0.263 0.000 0.780 390 A HN 0.552 nan 8.150 nan 0.000 0.478 391 G N -1.236 107.446 108.800 -0.197 0.000 3.088 391 G HA2 0.362 4.334 3.960 0.020 0.000 0.217 391 G HA3 0.362 4.334 3.960 0.020 0.000 0.217 391 G C 0.473 175.288 174.900 -0.142 0.000 1.159 391 G CA -0.322 44.675 45.100 -0.172 0.000 0.760 391 G HN 0.449 nan 8.290 nan 0.000 0.550 392 M N 1.753 121.266 119.600 -0.146 0.000 2.318 392 M HA 0.460 4.952 4.480 0.020 0.000 0.347 392 M C 0.039 176.288 176.300 -0.085 0.000 1.175 392 M CA -0.319 54.914 55.300 -0.110 0.000 1.075 392 M CB 1.944 34.462 32.600 -0.137 0.000 1.614 392 M HN 0.074 nan 8.290 nan 0.000 0.456 393 T N -1.387 113.137 114.554 -0.051 0.000 2.901 393 T HA 0.495 4.856 4.350 0.020 0.000 0.293 393 T C -2.570 172.122 174.700 -0.013 0.000 1.084 393 T CA -1.837 60.242 62.100 -0.035 0.000 1.008 393 T CB 1.817 70.665 68.868 -0.033 0.000 1.170 393 T HN 0.272 nan 8.240 nan 0.000 0.509 394 P HA -0.013 nan 4.420 nan 0.000 0.219 394 P C 0.353 177.655 177.300 0.003 0.000 1.146 394 P CA 1.068 64.169 63.100 0.002 0.000 0.808 394 P CB -0.037 31.664 31.700 0.002 0.000 0.779 395 D N -0.846 119.555 120.400 0.001 0.000 2.103 395 D HA -0.129 4.522 4.640 0.020 0.000 0.199 395 D C 1.503 177.809 176.300 0.010 0.000 0.978 395 D CA 1.111 55.114 54.000 0.005 0.000 0.829 395 D CB -0.733 40.070 40.800 0.005 0.000 0.981 395 D HN 0.268 nan 8.370 nan 0.000 0.464 396 N N 0.109 118.814 118.700 0.009 0.000 2.398 396 N HA -0.021 4.730 4.740 0.020 0.000 0.188 396 N C 1.332 176.854 175.510 0.020 0.000 1.122 396 N CA 0.151 53.211 53.050 0.017 0.000 0.866 396 N CB -0.147 38.350 38.487 0.017 0.000 0.970 396 N HN 0.037 nan 8.380 nan 0.000 0.462 397 M N 1.186 120.797 119.600 0.019 0.000 2.073 397 M HA -0.010 4.482 4.480 0.020 0.000 0.258 397 M C 1.946 178.262 176.300 0.027 0.000 1.070 397 M CA 1.672 56.994 55.300 0.036 0.000 1.103 397 M CB -0.813 31.809 32.600 0.036 0.000 1.321 397 M HN 0.294 nan 8.290 nan 0.000 0.405 398 A N 0.709 123.536 122.820 0.010 0.000 1.851 398 A HA -0.104 4.228 4.320 0.020 0.000 0.216 398 A C -0.214 177.366 177.584 -0.007 0.000 1.195 398 A CA 1.937 53.971 52.037 -0.004 0.000 0.622 398 A CB -2.432 16.566 19.000 -0.004 0.000 0.831 398 A HN 0.526 nan 8.150 nan 0.000 0.444 399 P HA -0.145 nan 4.420 nan 0.000 0.218 399 P C 1.820 179.117 177.300 -0.005 0.000 1.149 399 P CA 0.886 63.992 63.100 0.011 0.000 0.817 399 P CB -0.165 31.558 31.700 0.038 0.000 0.785 400 L N -0.054 121.175 121.223 0.011 0.000 1.976 400 L HA -0.151 4.201 4.340 0.020 0.000 0.209 400 L C 2.332 179.193 176.870 -0.016 0.000 1.071 400 L CA 2.086 56.936 54.840 0.017 0.000 0.746 400 L CB -0.928 41.160 42.059 0.049 0.000 0.890 400 L HN 0.039 nan 8.230 nan 0.000 0.432 401 C N 0.045 119.336 119.300 -0.016 0.000 2.419 401 C HA -0.115 4.357 4.460 0.020 0.000 0.281 401 C C 2.521 177.428 174.990 -0.137 0.000 1.336 401 C CA 0.431 59.394 59.018 -0.092 0.000 1.770 401 C CB -0.853 26.813 27.740 -0.124 0.000 1.929 401 C HN 0.543 nan 8.230 nan 0.000 0.509 402 E N 0.882 121.013 120.200 -0.115 0.000 2.072 402 E HA -0.142 4.220 4.350 0.020 0.000 0.191 402 E C 2.400 178.847 176.600 -0.255 0.000 0.985 402 E CA 1.279 57.598 56.400 -0.135 0.000 0.801 402 E CB -0.193 29.459 29.700 -0.079 0.000 0.750 402 E HN 0.673 nan 8.360 nan 0.000 0.452 403 A N 1.195 123.807 122.820 -0.346 0.000 1.898 403 A HA -0.155 4.177 4.320 0.020 0.000 0.216 403 A C 2.133 179.367 177.584 -0.583 0.000 1.181 403 A CA 0.937 52.508 52.037 -0.777 0.000 0.620 403 A CB -0.507 18.137 19.000 -0.594 0.000 0.819 403 A HN 0.139 nan 8.150 nan 0.000 0.442 404 I N -0.423 119.977 120.570 -0.283 0.000 2.179 404 I HA -0.206 3.976 4.170 0.020 0.000 0.242 404 I C 2.316 178.346 176.117 -0.146 0.000 1.088 404 I CA 1.122 62.324 61.300 -0.163 0.000 1.357 404 I CB -0.280 37.652 38.000 -0.113 0.000 1.051 404 I HN 0.148 nan 8.210 nan 0.000 0.409 405 V N 1.192 121.007 119.914 -0.166 0.000 2.407 405 V HA -0.190 3.942 4.120 0.020 0.000 0.248 405 V C 1.575 177.618 176.094 -0.086 0.000 1.055 405 V CA 1.284 63.520 62.300 -0.107 0.000 1.049 405 V CB -1.049 30.710 31.823 -0.107 0.000 0.662 405 V HN 0.424 nan 8.190 nan 0.000 0.455 409 L N 0.000 121.253 121.223 0.050 0.000 2.949 409 L HA 0.000 4.352 4.340 0.020 0.000 0.249 409 L CA 0.000 54.884 54.840 0.073 0.000 0.813 409 L CB 0.000 42.109 42.059 0.083 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502