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 1j0b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHPKIFALLA KFPRVELIPW ETPIQYLPNI SREIGADVYI KRDDLTGLGI DATA SEQUENCE GGNKIRKLEY LLGDALSKGA DVVITVGAVH SNHAFVTGLA AKKLGLDAIL DATA SEQUENCE VLRGKEELKG NYLLDKIMGI ETRVYDAKDS FELMKYAEEI AEELKREGRK DATA SEQUENCE PYVIPPGGAS PIGTLGYVRA VGEIATQSEV KFDSIVVAAG SGGTLAGLSL DATA SEQUENCE GLSILNEDIR PVGIAVGRFG EVMTSKLDNL IKEAAELLGV KVEVRPELYD DATA SEQUENCE YSFGEYGKIT GEVAQIIRKV GTREGIILDP VYTGKAFYGL VDLARKGELG DATA SEQUENCE EKILFIHTGG ISGTFHYGDK LLSLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.363 176.300 0.105 0.000 1.140 1 M CA 0.000 55.359 55.300 0.098 0.000 0.988 1 M CB 0.000 32.672 32.600 0.120 0.000 1.302 2 H N 6.611 125.715 119.070 0.058 0.000 2.929 2 H HA 0.320 4.914 4.556 0.064 0.000 0.317 2 H C -1.661 173.718 175.328 0.086 0.000 1.031 2 H CA -0.718 55.361 56.048 0.052 0.000 1.466 2 H CB 1.188 30.981 29.762 0.052 0.000 1.482 2 H HN 0.512 nan 8.280 nan 0.000 0.561 3 P HA -0.227 nan 4.420 nan 0.000 0.217 3 P C 1.342 178.847 177.300 0.342 0.000 1.148 3 P CA 1.510 64.729 63.100 0.197 0.000 0.834 3 P CB 0.431 32.148 31.700 0.029 0.000 0.783 4 K N -0.026 120.644 120.400 0.450 0.000 2.031 4 K HA -0.029 4.330 4.320 0.065 0.000 0.205 4 K C 2.267 178.956 176.600 0.148 0.000 1.049 4 K CA 0.904 57.324 56.287 0.222 0.000 0.939 4 K CB -0.323 32.227 32.500 0.085 0.000 0.717 4 K HN 0.066 nan 8.250 nan 0.000 0.438 5 I N 0.816 121.464 120.570 0.131 0.000 2.830 5 I HA -0.181 4.028 4.170 0.065 0.000 0.263 5 I C 1.945 178.146 176.117 0.139 0.000 1.230 5 I CA 0.491 61.839 61.300 0.081 0.000 1.480 5 I CB -0.115 37.910 38.000 0.041 0.000 1.095 5 I HN 0.189 nan 8.210 nan 0.000 0.455 6 F N 1.845 121.845 119.950 0.082 0.000 2.128 6 F HA -0.097 4.468 4.527 0.064 0.000 0.295 6 F C 2.467 178.314 175.800 0.080 0.000 1.100 6 F CA 1.434 59.481 58.000 0.078 0.000 1.260 6 F CB -0.178 38.866 39.000 0.073 0.000 1.009 6 F HN -0.032 nan 8.300 nan 0.000 0.476 7 A N 0.797 123.732 122.820 0.191 0.000 1.898 7 A HA -0.089 4.270 4.320 0.065 0.000 0.216 7 A C 2.233 179.827 177.584 0.016 0.000 1.181 7 A CA 1.633 53.721 52.037 0.085 0.000 0.620 7 A CB -1.231 17.870 19.000 0.167 0.000 0.819 7 A HN 0.484 nan 8.150 nan 0.000 0.442 8 L N -0.766 120.484 121.223 0.045 0.000 2.191 8 L HA -0.099 4.280 4.340 0.065 0.000 0.212 8 L C 2.023 178.934 176.870 0.069 0.000 1.103 8 L CA 0.739 55.606 54.840 0.046 0.000 0.769 8 L CB -0.309 41.759 42.059 0.016 0.000 0.908 8 L HN 0.362 nan 8.230 nan 0.000 0.438 9 L N -1.454 119.781 121.223 0.021 0.000 2.554 9 L HA 0.122 4.501 4.340 0.065 0.000 0.225 9 L C 2.654 179.598 176.870 0.123 0.000 1.104 9 L CA 0.173 55.067 54.840 0.091 0.000 0.866 9 L CB -0.420 41.658 42.059 0.033 0.000 1.047 9 L HN 0.137 nan 8.230 nan 0.000 0.468 10 A N 2.286 125.050 122.820 -0.092 0.000 1.894 10 A HA -0.310 4.049 4.320 0.065 0.000 0.220 10 A C 2.202 179.733 177.584 -0.089 0.000 1.237 10 A CA 2.724 54.643 52.037 -0.196 0.000 0.660 10 A CB -0.563 18.314 19.000 -0.204 0.000 0.835 10 A HN 0.589 nan 8.150 nan 0.000 0.461 11 K N -1.583 118.765 120.400 -0.086 0.000 2.525 11 K HA 0.106 4.465 4.320 0.065 0.000 0.192 11 K C -0.690 175.667 176.600 -0.405 0.000 1.029 11 K CA 0.094 56.225 56.287 -0.260 0.000 1.029 11 K CB -0.209 32.075 32.500 -0.358 0.000 0.814 11 K HN 0.328 nan 8.250 nan 0.000 0.503 12 F N 3.007 122.968 119.950 0.019 0.000 2.421 12 F HA 0.280 4.846 4.527 0.065 0.000 0.358 12 F C -2.035 173.816 175.800 0.084 0.000 1.115 12 F CA -2.933 55.126 58.000 0.098 0.000 1.160 12 F CB 0.670 39.783 39.000 0.189 0.000 1.123 12 F HN -0.179 nan 8.300 nan 0.000 0.508 13 P HA 0.014 nan 4.420 nan 0.000 0.254 13 P C -0.270 176.991 177.300 -0.065 0.000 1.186 13 P CA 0.298 63.398 63.100 -0.000 0.000 0.868 13 P CB 0.271 31.966 31.700 -0.007 0.000 0.856 14 R N 2.382 122.762 120.500 -0.200 0.000 2.828 14 R HA 0.671 5.050 4.340 0.065 0.000 0.264 14 R C -1.289 174.862 176.300 -0.248 0.000 1.022 14 R CA -0.963 54.893 56.100 -0.407 0.000 1.021 14 R CB 1.361 31.268 30.300 -0.656 0.000 1.163 14 R HN 0.101 nan 8.270 nan 0.000 0.494 15 V N 2.541 122.304 119.914 -0.250 0.000 2.376 15 V HA 0.212 4.371 4.120 0.065 0.000 0.287 15 V C -0.780 175.215 176.094 -0.166 0.000 1.015 15 V CA -0.684 61.519 62.300 -0.162 0.000 0.834 15 V CB 1.437 33.184 31.823 -0.128 0.000 1.001 15 V HN 0.806 nan 8.190 nan 0.000 0.428 16 E N 4.058 124.180 120.200 -0.130 0.000 2.292 16 E HA 0.111 4.501 4.350 0.065 0.000 0.265 16 E C -0.043 176.502 176.600 -0.092 0.000 1.093 16 E CA -0.083 56.248 56.400 -0.114 0.000 0.922 16 E CB 0.725 30.379 29.700 -0.076 0.000 1.001 16 E HN 0.418 nan 8.360 nan 0.000 0.444 17 L N 3.923 125.079 121.223 -0.112 0.000 2.817 17 L HA 0.280 4.659 4.340 0.065 0.000 0.248 17 L C -0.058 176.738 176.870 -0.123 0.000 1.133 17 L CA 0.259 55.044 54.840 -0.092 0.000 0.935 17 L CB 0.591 42.593 42.059 -0.096 0.000 1.266 17 L HN 0.505 nan 8.230 nan 0.000 0.535 18 I N 0.363 120.816 120.570 -0.193 0.000 2.437 18 I HA 0.249 4.458 4.170 0.065 0.000 0.279 18 I C -1.464 174.482 176.117 -0.284 0.000 1.028 18 I CA -1.200 59.867 61.300 -0.388 0.000 1.142 18 I CB 1.673 39.389 38.000 -0.474 0.000 1.266 18 I HN -0.108 nan 8.210 nan 0.000 0.461 19 P HA -0.025 nan 4.420 nan 0.000 0.233 19 P C -0.788 176.779 177.300 0.445 0.000 1.167 19 P CA 0.882 64.174 63.100 0.321 0.000 0.770 19 P CB 0.067 32.122 31.700 0.592 0.000 0.837 20 W N -2.093 119.200 121.300 -0.012 0.000 2.943 20 W HA 0.521 5.204 4.660 0.038 0.000 0.382 20 W C -1.371 175.143 176.519 -0.008 0.000 1.187 20 W CA -0.996 56.345 57.345 -0.006 0.000 1.168 20 W CB 0.777 30.235 29.460 -0.003 0.000 1.492 20 W HN -0.415 nan 8.180 nan 0.000 0.589 21 E N 1.382 121.628 120.200 0.076 0.000 2.216 21 E HA 0.325 4.714 4.350 0.065 0.000 0.279 21 E C -0.147 176.498 176.600 0.076 0.000 0.997 21 E CA -0.853 55.527 56.400 -0.033 0.000 0.817 21 E CB 1.637 31.366 29.700 0.048 0.000 1.096 21 E HN 0.375 nan 8.360 nan 0.000 0.393 22 T N 0.937 115.464 114.554 -0.046 0.000 2.851 22 T HA 0.216 4.605 4.350 0.065 0.000 0.298 22 T C -2.116 172.664 174.700 0.133 0.000 0.977 22 T CA -1.818 60.344 62.100 0.102 0.000 1.126 22 T CB 0.631 69.505 68.868 0.010 0.000 0.916 22 T HN 0.180 nan 8.240 nan 0.000 0.529 23 P HA 0.267 nan 4.420 nan 0.000 0.269 23 P C -0.625 176.760 177.300 0.141 0.000 1.209 23 P CA -0.319 62.871 63.100 0.151 0.000 0.776 23 P CB 0.629 32.417 31.700 0.146 0.000 0.876 24 I N 2.767 123.434 120.570 0.161 0.000 2.389 24 I HA 0.256 4.465 4.170 0.065 0.000 0.288 24 I C 0.426 176.699 176.117 0.260 0.000 0.999 24 I CA -0.482 60.941 61.300 0.206 0.000 1.129 24 I CB 1.439 39.569 38.000 0.218 0.000 1.288 24 I HN 0.266 nan 8.210 nan 0.000 0.444 25 Q N 5.106 125.075 119.800 0.282 0.000 2.377 25 Q HA 0.414 4.793 4.340 0.065 0.000 0.271 25 Q C -1.321 174.877 176.000 0.329 0.000 1.077 25 Q CA -0.942 55.029 55.803 0.278 0.000 0.820 25 Q CB 2.804 31.648 28.738 0.178 0.000 1.347 25 Q HN 0.491 nan 8.270 nan 0.000 0.444 26 Y N 1.884 122.249 120.300 0.110 0.000 2.316 26 Y HA 0.337 4.927 4.550 0.065 0.000 0.331 26 Y C -1.040 174.806 175.900 -0.090 0.000 1.083 26 Y CA -0.584 57.410 58.100 -0.177 0.000 1.206 26 Y CB 0.638 38.906 38.460 -0.320 0.000 1.195 26 Y HN 0.526 nan 8.280 nan 0.000 0.497 27 L N 9.928 130.761 121.223 -0.651 0.000 2.314 27 L HA 0.283 4.662 4.340 0.065 0.000 0.275 27 L C -1.629 174.785 176.870 -0.760 0.000 1.068 27 L CA -1.637 52.932 54.840 -0.452 0.000 0.894 27 L CB 1.001 42.948 42.059 -0.187 0.000 1.275 27 L HN 0.591 nan 8.230 nan 0.000 0.432 28 P HA -0.120 nan 4.420 nan 0.000 0.217 28 P C 0.705 177.925 177.300 -0.133 0.000 1.151 28 P CA 1.255 64.185 63.100 -0.284 0.000 0.828 28 P CB 0.453 32.192 31.700 0.065 0.000 0.788 29 N N -0.254 118.387 118.700 -0.099 0.000 2.216 29 N HA -0.046 4.733 4.740 0.065 0.000 0.183 29 N C 1.773 177.249 175.510 -0.056 0.000 1.017 29 N CA 0.914 53.933 53.050 -0.051 0.000 0.861 29 N CB -0.605 37.864 38.487 -0.031 0.000 0.986 29 N HN 0.107 nan 8.380 nan 0.000 0.428 30 I N -0.148 120.379 120.570 -0.072 0.000 2.716 30 I HA 0.017 4.227 4.170 0.065 0.000 0.259 30 I C 1.630 177.691 176.117 -0.094 0.000 1.172 30 I CA 0.761 62.035 61.300 -0.044 0.000 1.478 30 I CB -0.840 37.199 38.000 0.065 0.000 1.104 30 I HN 0.015 nan 8.210 nan 0.000 0.439 31 S N 0.576 116.182 115.700 -0.156 0.000 2.387 31 S HA -0.125 4.384 4.470 0.065 0.000 0.226 31 S C 1.992 176.562 174.600 -0.050 0.000 1.026 31 S CA 0.731 58.851 58.200 -0.133 0.000 0.972 31 S CB -0.252 62.805 63.200 -0.239 0.000 0.814 31 S HN 0.386 nan 8.310 nan 0.000 0.477 32 R N 1.157 121.634 120.500 -0.037 0.000 2.339 32 R HA 0.089 4.468 4.340 0.065 0.000 0.199 32 R C 1.723 178.011 176.300 -0.021 0.000 1.018 32 R CA 0.773 56.868 56.100 -0.007 0.000 1.036 32 R CB 0.065 30.367 30.300 0.005 0.000 0.899 32 R HN 0.455 nan 8.270 nan 0.000 0.473 33 E N 0.118 120.294 120.200 -0.041 0.000 2.391 33 E HA 0.004 4.393 4.350 0.065 0.000 0.206 33 E C 1.482 178.043 176.600 -0.065 0.000 0.851 33 E CA 0.148 56.520 56.400 -0.047 0.000 1.059 33 E CB 0.238 29.909 29.700 -0.047 0.000 1.065 33 E HN 0.520 nan 8.360 nan 0.000 0.512 34 I N -3.096 117.422 120.570 -0.087 0.000 3.883 34 I HA 0.469 4.678 4.170 0.065 0.000 0.326 34 I C 1.189 177.261 176.117 -0.075 0.000 1.283 34 I CA 0.580 61.815 61.300 -0.108 0.000 1.161 34 I CB 0.568 38.467 38.000 -0.168 0.000 1.012 34 I HN 0.179 nan 8.210 nan 0.000 0.421 35 G N 1.653 110.425 108.800 -0.047 0.000 2.148 35 G HA2 -0.148 3.851 3.960 0.065 0.000 0.254 35 G HA3 -0.148 3.851 3.960 0.065 0.000 0.254 35 G C 0.138 175.034 174.900 -0.007 0.000 0.981 35 G CA 0.153 45.239 45.100 -0.023 0.000 0.670 35 G HN 1.039 nan 8.290 nan 0.000 0.528 36 A N -0.740 122.074 122.820 -0.010 0.000 2.515 36 A HA 0.681 5.040 4.320 0.065 0.000 0.296 36 A C -0.825 176.795 177.584 0.059 0.000 1.094 36 A CA -0.485 51.568 52.037 0.026 0.000 0.718 36 A CB 1.231 20.234 19.000 0.005 0.000 1.307 36 A HN 0.076 nan 8.150 nan 0.000 0.408 37 D N 1.174 121.663 120.400 0.147 0.000 2.343 37 D HA 0.342 5.021 4.640 0.065 0.000 0.255 37 D C -0.755 175.674 176.300 0.216 0.000 1.187 37 D CA 0.535 54.686 54.000 0.252 0.000 0.875 37 D CB 1.643 42.695 40.800 0.419 0.000 1.136 37 D HN 0.271 nan 8.370 nan 0.000 0.469 38 V N 5.020 124.940 119.914 0.009 0.000 2.409 38 V HA 0.358 4.517 4.120 0.065 0.000 0.291 38 V C -1.516 174.617 176.094 0.064 0.000 1.020 38 V CA -0.551 61.808 62.300 0.098 0.000 0.848 38 V CB 0.659 32.497 31.823 0.026 0.000 0.990 38 V HN 0.330 nan 8.190 nan 0.000 0.430 39 Y N 5.830 126.291 120.300 0.268 0.000 2.377 39 Y HA 0.588 5.175 4.550 0.062 0.000 0.339 39 Y C 0.142 176.190 175.900 0.247 0.000 1.011 39 Y CA -0.672 57.605 58.100 0.296 0.000 1.093 39 Y CB 2.002 40.737 38.460 0.458 0.000 1.201 39 Y HN 0.598 nan 8.280 nan 0.000 0.455 40 I N 4.034 124.819 120.570 0.358 0.000 2.354 40 I HA 0.343 4.552 4.170 0.065 0.000 0.292 40 I C -0.728 175.505 176.117 0.193 0.000 0.989 40 I CA -0.842 60.628 61.300 0.283 0.000 1.188 40 I CB 0.769 38.919 38.000 0.251 0.000 1.342 40 I HN 0.557 nan 8.210 nan 0.000 0.457 41 K N 7.645 128.103 120.400 0.096 0.000 2.262 41 K HA 0.351 4.710 4.320 0.065 0.000 0.282 41 K C -0.445 176.188 176.600 0.055 0.000 1.066 41 K CA -0.678 55.646 56.287 0.061 0.000 0.901 41 K CB 0.650 33.146 32.500 -0.006 0.000 1.089 41 K HN 0.520 nan 8.250 nan 0.000 0.476 42 R N 3.918 124.465 120.500 0.079 0.000 3.268 42 R HA 0.011 4.390 4.340 0.065 0.000 0.217 42 R C -0.591 175.717 176.300 0.013 0.000 1.568 42 R CA 0.062 56.193 56.100 0.052 0.000 1.322 42 R CB -0.015 30.331 30.300 0.077 0.000 1.280 42 R HN 0.683 nan 8.270 nan 0.000 0.667 43 D N 0.583 120.972 120.400 -0.019 0.000 2.328 43 D HA -0.062 4.617 4.640 0.065 0.000 0.221 43 D C 0.905 177.169 176.300 -0.059 0.000 1.072 43 D CA 0.430 54.414 54.000 -0.026 0.000 0.850 43 D CB 0.449 41.266 40.800 0.028 0.000 0.922 43 D HN 0.421 nan 8.370 nan 0.000 0.516 44 D N -0.132 120.161 120.400 -0.180 0.000 2.340 44 D HA -0.070 4.609 4.640 0.065 0.000 0.220 44 D C 0.663 176.911 176.300 -0.086 0.000 1.039 44 D CA 0.156 54.001 54.000 -0.259 0.000 0.866 44 D CB 0.136 40.444 40.800 -0.819 0.000 0.913 44 D HN 0.275 nan 8.370 nan 0.000 0.523 45 L N 1.382 122.610 121.223 0.008 0.000 3.096 45 L HA 0.216 4.595 4.340 0.065 0.000 0.272 45 L C 1.153 178.193 176.870 0.283 0.000 1.311 45 L CA -0.254 54.675 54.840 0.147 0.000 0.943 45 L CB 0.807 42.968 42.059 0.171 0.000 1.348 45 L HN -0.127 nan 8.230 nan 0.000 0.562 46 T N -3.434 111.192 114.554 0.119 0.000 2.942 46 T HA 0.168 4.557 4.350 0.065 0.000 0.265 46 T C 1.578 176.328 174.700 0.083 0.000 1.062 46 T CA 1.010 63.088 62.100 -0.036 0.000 1.139 46 T CB 0.557 69.365 68.868 -0.100 0.000 0.883 46 T HN 0.563 nan 8.240 nan 0.000 0.468 47 G N 1.041 109.979 108.800 0.229 0.000 2.799 47 G HA2 -0.138 3.861 3.960 0.065 0.000 0.200 47 G HA3 -0.138 3.861 3.960 0.065 0.000 0.200 47 G C -0.165 174.818 174.900 0.138 0.000 1.206 47 G CA -0.230 45.044 45.100 0.290 0.000 0.827 47 G HN 0.572 nan 8.290 nan 0.000 0.511 48 L N 2.472 123.734 121.223 0.064 0.000 2.281 48 L HA 0.525 4.904 4.340 0.065 0.000 0.285 48 L C 1.469 178.346 176.870 0.010 0.000 1.074 48 L CA 1.189 56.039 54.840 0.017 0.000 0.817 48 L CB 0.630 42.669 42.059 -0.032 0.000 1.168 48 L HN 1.718 nan 8.230 nan 0.000 0.434 49 G N 4.417 113.229 108.800 0.019 0.000 2.531 49 G HA2 -0.349 3.650 3.960 0.065 0.000 0.274 49 G HA3 -0.349 3.650 3.960 0.065 0.000 0.274 49 G C 0.431 175.449 174.900 0.197 0.000 1.159 49 G CA 0.277 45.431 45.100 0.090 0.000 0.969 49 G HN 0.938 nan 8.290 nan 0.000 0.554 50 I N 0.572 121.307 120.570 0.276 0.000 3.806 50 I HA 0.522 4.731 4.170 0.065 0.000 0.321 50 I C 1.299 177.503 176.117 0.145 0.000 1.315 50 I CA 0.444 61.873 61.300 0.216 0.000 1.148 50 I CB -0.953 37.195 38.000 0.246 0.000 1.028 50 I HN 2.111 nan 8.210 nan 0.000 0.415 51 G N 1.181 110.050 108.800 0.115 0.000 2.752 51 G HA2 0.205 4.204 3.960 0.065 0.000 0.234 51 G HA3 0.205 4.204 3.960 0.065 0.000 0.234 51 G C 0.004 174.945 174.900 0.068 0.000 1.367 51 G CA -0.271 44.873 45.100 0.073 0.000 0.879 51 G HN 1.616 nan 8.290 nan 0.000 0.563 52 G N -1.608 107.216 108.800 0.040 0.000 2.362 52 G HA2 0.435 4.434 3.960 0.065 0.000 0.656 52 G HA3 0.435 4.434 3.960 0.065 0.000 0.656 52 G C 0.634 175.582 174.900 0.080 0.000 1.376 52 G CA 0.458 45.591 45.100 0.055 0.000 0.971 52 G HN 2.143 nan 8.290 nan 0.000 0.636 53 N N 0.038 118.807 118.700 0.116 0.000 2.334 53 N HA -0.151 4.628 4.740 0.065 0.000 0.187 53 N C 1.552 177.209 175.510 0.245 0.000 1.016 53 N CA 1.618 54.822 53.050 0.255 0.000 0.879 53 N CB -0.103 38.428 38.487 0.074 0.000 0.965 53 N HN 0.456 nan 8.380 nan 0.000 0.438 54 K N 0.653 121.138 120.400 0.142 0.000 2.103 54 K HA 0.060 4.419 4.320 0.065 0.000 0.204 54 K C 2.103 178.765 176.600 0.103 0.000 1.052 54 K CA 0.209 56.587 56.287 0.153 0.000 0.945 54 K CB -0.484 32.130 32.500 0.189 0.000 0.722 54 K HN 0.178 nan 8.250 nan 0.000 0.443 55 I N 1.604 122.204 120.570 0.049 0.000 2.194 55 I HA -0.289 3.920 4.170 0.065 0.000 0.246 55 I C 2.329 178.436 176.117 -0.018 0.000 1.093 55 I CA 1.405 62.701 61.300 -0.006 0.000 1.355 55 I CB -0.337 37.638 38.000 -0.042 0.000 1.046 55 I HN 0.121 nan 8.210 nan 0.000 0.413 56 R N 0.335 120.821 120.500 -0.024 0.000 2.083 56 R HA -0.180 4.199 4.340 0.065 0.000 0.237 56 R C 2.231 178.568 176.300 0.060 0.000 1.137 56 R CA 1.451 57.516 56.100 -0.059 0.000 0.951 56 R CB -0.417 29.752 30.300 -0.218 0.000 0.851 56 R HN 0.406 nan 8.270 nan 0.000 0.434 57 K N 0.257 120.729 120.400 0.119 0.000 2.097 57 K HA -0.102 4.258 4.320 0.065 0.000 0.205 57 K C 1.849 178.542 176.600 0.155 0.000 1.050 57 K CA 0.794 57.177 56.287 0.161 0.000 0.938 57 K CB -0.113 32.478 32.500 0.152 0.000 0.718 57 K HN 0.020 nan 8.250 nan 0.000 0.442 58 L N 2.058 123.339 121.223 0.098 0.000 2.353 58 L HA -0.120 4.259 4.340 0.065 0.000 0.220 58 L C 1.870 178.743 176.870 0.005 0.000 1.133 58 L CA 1.537 56.409 54.840 0.052 0.000 0.798 58 L CB -0.655 41.411 42.059 0.011 0.000 0.922 58 L HN 0.198 nan 8.230 nan 0.000 0.445 59 E N -1.769 118.423 120.200 -0.013 0.000 2.072 59 E HA -0.216 4.174 4.350 0.065 0.000 0.191 59 E C 2.035 178.528 176.600 -0.179 0.000 0.985 59 E CA 1.319 57.636 56.400 -0.138 0.000 0.801 59 E CB -0.132 29.426 29.700 -0.237 0.000 0.750 59 E HN 0.489 nan 8.360 nan 0.000 0.452 60 Y N 0.658 120.946 120.300 -0.021 0.000 2.314 60 Y HA -0.047 4.541 4.550 0.064 0.000 0.294 60 Y C 2.193 178.096 175.900 0.003 0.000 1.119 60 Y CA 0.468 58.568 58.100 -0.000 0.000 1.179 60 Y CB -0.014 38.449 38.460 0.005 0.000 1.025 60 Y HN -0.046 nan 8.280 nan 0.000 0.541 61 L N -0.470 120.857 121.223 0.172 0.000 1.961 61 L HA -0.247 4.133 4.340 0.065 0.000 0.210 61 L C 2.127 178.968 176.870 -0.047 0.000 1.072 61 L CA 1.392 56.303 54.840 0.119 0.000 0.749 61 L CB -0.817 41.339 42.059 0.160 0.000 0.889 61 L HN 0.234 nan 8.230 nan 0.000 0.432 62 L N -0.284 120.901 121.223 -0.062 0.000 2.349 62 L HA -0.128 4.251 4.340 0.065 0.000 0.220 62 L C 2.088 178.863 176.870 -0.159 0.000 1.130 62 L CA 0.924 55.680 54.840 -0.140 0.000 0.791 62 L CB -0.849 41.154 42.059 -0.094 0.000 0.918 62 L HN 0.356 nan 8.230 nan 0.000 0.444 63 G N -1.614 107.118 108.800 -0.113 0.000 3.233 63 G HA2 -0.103 3.896 3.960 0.065 0.000 0.227 63 G HA3 -0.103 3.896 3.960 0.065 0.000 0.227 63 G C 0.813 175.667 174.900 -0.078 0.000 1.175 63 G CA 0.100 45.139 45.100 -0.102 0.000 0.781 63 G HN 0.241 nan 8.290 nan 0.000 0.542 64 D N -0.198 120.124 120.400 -0.129 0.000 2.531 64 D HA 0.204 4.884 4.640 0.065 0.000 0.263 64 D C 2.485 178.583 176.300 -0.335 0.000 1.057 64 D CA 0.757 54.693 54.000 -0.108 0.000 0.909 64 D CB 0.089 40.904 40.800 0.025 0.000 1.236 64 D HN 0.065 nan 8.370 nan 0.000 0.494 65 A N 0.731 123.129 122.820 -0.705 0.000 1.873 65 A HA 0.010 4.369 4.320 0.065 0.000 0.215 65 A C 2.308 179.685 177.584 -0.346 0.000 1.186 65 A CA 0.874 52.349 52.037 -0.937 0.000 0.616 65 A CB -0.752 17.687 19.000 -0.936 0.000 0.823 65 A HN 0.299 nan 8.150 nan 0.000 0.442 66 L N 0.356 121.435 121.223 -0.240 0.000 1.976 66 L HA -0.186 4.194 4.340 0.065 0.000 0.209 66 L C 2.977 179.792 176.870 -0.092 0.000 1.071 66 L CA 1.737 56.498 54.840 -0.132 0.000 0.746 66 L CB -0.686 41.308 42.059 -0.109 0.000 0.890 66 L HN 0.600 nan 8.230 nan 0.000 0.432 67 S N -0.463 115.186 115.700 -0.086 0.000 2.484 67 S HA -0.225 4.285 4.470 0.065 0.000 0.250 67 S C 1.556 176.137 174.600 -0.032 0.000 0.995 67 S CA 1.319 59.488 58.200 -0.050 0.000 0.967 67 S CB -0.385 62.792 63.200 -0.038 0.000 0.752 67 S HN 0.457 nan 8.310 nan 0.000 0.517 68 K N 0.389 120.766 120.400 -0.038 0.000 2.374 68 K HA 0.327 4.686 4.320 0.065 0.000 0.202 68 K C 0.668 177.272 176.600 0.006 0.000 1.040 68 K CA 0.262 56.551 56.287 0.004 0.000 1.085 68 K CB 0.545 33.077 32.500 0.053 0.000 0.873 68 K HN 0.432 nan 8.250 nan 0.000 0.539 69 G N 2.053 110.842 108.800 -0.019 0.000 2.540 69 G HA2 -0.136 3.863 3.960 0.065 0.000 0.260 69 G HA3 -0.136 3.863 3.960 0.065 0.000 0.260 69 G C -0.329 174.576 174.900 0.008 0.000 0.993 69 G CA 0.124 45.218 45.100 -0.009 0.000 1.327 69 G HN 0.374 nan 8.290 nan 0.000 0.485 70 A N 1.071 123.889 122.820 -0.003 0.000 2.386 70 A HA 0.925 5.284 4.320 0.065 0.000 0.308 70 A C 0.753 178.345 177.584 0.014 0.000 1.128 70 A CA 0.351 52.406 52.037 0.029 0.000 0.789 70 A CB 1.284 20.318 19.000 0.057 0.000 1.325 70 A HN 0.961 nan 8.150 nan 0.000 0.437 71 D N -0.977 119.440 120.400 0.029 0.000 2.480 71 D HA 0.181 4.860 4.640 0.065 0.000 0.243 71 D C -0.037 176.278 176.300 0.026 0.000 1.120 71 D CA 0.456 54.467 54.000 0.018 0.000 0.835 71 D CB 0.442 41.253 40.800 0.017 0.000 1.204 71 D HN 0.668 nan 8.370 nan 0.000 0.513 72 V N 1.054 120.996 119.914 0.045 0.000 2.577 72 V HA 0.621 4.780 4.120 0.065 0.000 0.303 72 V C -1.469 174.675 176.094 0.084 0.000 1.042 72 V CA -0.725 61.606 62.300 0.052 0.000 0.872 72 V CB 2.020 33.873 31.823 0.049 0.000 0.998 72 V HN -0.050 nan 8.190 nan 0.000 0.423 73 V N 7.932 127.894 119.914 0.080 0.000 2.459 73 V HA 0.600 4.759 4.120 0.065 0.000 0.295 73 V C -0.027 176.126 176.094 0.098 0.000 1.029 73 V CA -0.449 61.926 62.300 0.125 0.000 0.874 73 V CB 1.609 33.489 31.823 0.095 0.000 0.985 73 V HN 0.790 nan 8.190 nan 0.000 0.438 74 I N 3.202 123.836 120.570 0.108 0.000 2.646 74 I HA 0.734 4.943 4.170 0.065 0.000 0.299 74 I C -0.112 176.053 176.117 0.080 0.000 1.036 74 I CA -0.230 61.115 61.300 0.075 0.000 1.074 74 I CB 2.405 40.437 38.000 0.053 0.000 1.258 74 I HN 0.687 nan 8.210 nan 0.000 0.430 75 T N 3.945 118.549 114.554 0.084 0.000 2.802 75 T HA 0.596 4.985 4.350 0.065 0.000 0.311 75 T C -1.249 173.534 174.700 0.138 0.000 1.405 75 T CA -0.487 61.687 62.100 0.123 0.000 1.016 75 T CB 1.663 70.612 68.868 0.134 0.000 1.352 75 T HN 0.488 nan 8.240 nan 0.000 0.498 76 V N -0.165 119.858 119.914 0.181 0.000 3.204 76 V HA 1.127 5.286 4.120 0.065 0.000 0.316 76 V C 0.267 176.507 176.094 0.244 0.000 1.160 76 V CA -0.054 62.354 62.300 0.179 0.000 1.044 76 V CB 1.156 33.061 31.823 0.137 0.000 1.136 76 V HN 1.645 nan 8.190 nan 0.000 0.455 77 G N -0.895 108.039 108.800 0.224 0.000 2.347 77 G HA2 0.653 4.652 3.960 0.065 0.000 0.303 77 G HA3 0.653 4.652 3.960 0.065 0.000 0.303 77 G C -0.587 174.452 174.900 0.232 0.000 1.481 77 G CA -0.254 45.000 45.100 0.257 0.000 0.914 77 G HN 1.802 nan 8.290 nan 0.000 0.638 78 A N 0.000 122.965 122.820 0.242 0.000 2.466 78 A HA 0.530 4.889 4.320 0.065 0.000 0.238 78 A C 1.853 179.507 177.584 0.116 0.000 1.074 78 A CA 0.540 52.642 52.037 0.109 0.000 0.774 78 A CB 0.562 19.542 19.000 -0.033 0.000 1.015 78 A HN 1.680 nan 8.150 nan 0.000 0.498 79 V N 2.007 121.950 119.914 0.048 0.000 2.428 79 V HA -0.311 3.848 4.120 0.065 0.000 0.255 79 V C 1.976 178.251 176.094 0.302 0.000 1.080 79 V CA 2.570 64.961 62.300 0.152 0.000 1.083 79 V CB -1.400 30.423 31.823 -0.000 0.000 0.665 79 V HN 1.071 nan 8.190 nan 0.000 0.461 80 H N -1.738 117.505 119.070 0.289 0.000 2.536 80 H HA 0.262 4.858 4.556 0.067 0.000 0.276 80 H C 1.284 176.796 175.328 0.308 0.000 1.019 80 H CA 0.277 56.483 56.048 0.263 0.000 1.159 80 H CB 0.066 29.843 29.762 0.024 0.000 1.373 80 H HN 0.372 nan 8.280 nan 0.000 0.584 81 S N 1.019 117.063 115.700 0.573 0.000 2.563 81 S HA -0.082 4.427 4.470 0.065 0.000 0.294 81 S C 0.683 175.524 174.600 0.402 0.000 1.279 81 S CA -0.121 58.381 58.200 0.503 0.000 1.069 81 S CB 0.206 63.652 63.200 0.410 0.000 0.828 81 S HN 0.662 nan 8.310 nan 0.000 0.497 82 N N 2.211 121.115 118.700 0.339 0.000 2.336 82 N HA 0.017 4.796 4.740 0.065 0.000 0.177 82 N C 1.579 177.253 175.510 0.274 0.000 1.018 82 N CA 0.713 53.935 53.050 0.287 0.000 0.878 82 N CB -0.241 38.346 38.487 0.167 0.000 0.997 82 N HN 0.843 nan 8.380 nan 0.000 0.433 83 H N 1.142 120.301 119.070 0.149 0.000 2.270 83 H HA 0.103 4.697 4.556 0.063 0.000 0.299 83 H C 1.960 177.368 175.328 0.134 0.000 1.077 83 H CA 2.026 58.140 56.048 0.110 0.000 1.294 83 H CB -0.393 29.421 29.762 0.087 0.000 1.371 83 H HN 0.183 nan 8.280 nan 0.000 0.491 84 A N 0.225 123.080 122.820 0.058 0.000 1.940 84 A HA -0.161 4.198 4.320 0.065 0.000 0.219 84 A C 2.385 180.015 177.584 0.078 0.000 1.176 84 A CA 1.690 53.742 52.037 0.025 0.000 0.631 84 A CB -1.256 17.865 19.000 0.201 0.000 0.814 84 A HN 0.595 nan 8.150 nan 0.000 0.446 85 F N 0.493 120.463 119.950 0.034 0.000 2.037 85 F HA -0.086 4.469 4.527 0.047 0.000 0.291 85 F C 2.236 178.032 175.800 -0.006 0.000 1.137 85 F CA 1.835 59.854 58.000 0.032 0.000 1.178 85 F CB -0.877 38.166 39.000 0.072 0.000 0.995 85 F HN -0.015 nan 8.300 nan 0.000 0.472 86 V N 0.642 120.394 119.914 -0.270 0.000 2.439 86 V HA -0.368 3.791 4.120 0.065 0.000 0.253 86 V C 2.294 178.211 176.094 -0.295 0.000 1.074 86 V CA 2.481 64.550 62.300 -0.385 0.000 1.076 86 V CB -1.133 30.631 31.823 -0.099 0.000 0.664 86 V HN 0.571 nan 8.190 nan 0.000 0.461 87 T N -0.318 114.082 114.554 -0.258 0.000 2.701 87 T HA -0.085 4.304 4.350 0.065 0.000 0.263 87 T C 1.858 176.459 174.700 -0.166 0.000 1.040 87 T CA 1.447 63.410 62.100 -0.229 0.000 1.147 87 T CB -0.671 67.993 68.868 -0.340 0.000 0.865 87 T HN 0.608 nan 8.240 nan 0.000 0.426 88 G N 1.618 110.326 108.800 -0.153 0.000 2.484 88 G HA2 -0.154 3.845 3.960 0.065 0.000 0.215 88 G HA3 -0.154 3.845 3.960 0.065 0.000 0.215 88 G C 1.513 176.327 174.900 -0.143 0.000 1.219 88 G CA 0.891 45.929 45.100 -0.103 0.000 0.791 88 G HN 0.366 nan 8.290 nan 0.000 0.550 89 L N 1.505 122.576 121.223 -0.253 0.000 1.976 89 L HA -0.189 4.190 4.340 0.065 0.000 0.223 89 L C 3.221 179.980 176.870 -0.184 0.000 1.081 89 L CA 2.843 57.523 54.840 -0.267 0.000 0.784 89 L CB -0.856 40.883 42.059 -0.533 0.000 0.896 89 L HN 0.296 nan 8.230 nan 0.000 0.438 90 A N -0.929 121.772 122.820 -0.199 0.000 1.917 90 A HA -0.247 4.112 4.320 0.065 0.000 0.219 90 A C 2.425 179.952 177.584 -0.096 0.000 1.182 90 A CA 2.534 54.492 52.037 -0.130 0.000 0.633 90 A CB -1.359 17.569 19.000 -0.120 0.000 0.819 90 A HN 0.677 nan 8.150 nan 0.000 0.448 91 A N -0.438 122.328 122.820 -0.091 0.000 1.902 91 A HA -0.182 4.177 4.320 0.065 0.000 0.217 91 A C 2.114 179.666 177.584 -0.054 0.000 1.181 91 A CA 1.836 53.836 52.037 -0.062 0.000 0.623 91 A CB -0.447 18.527 19.000 -0.043 0.000 0.818 91 A HN 0.569 nan 8.150 nan 0.000 0.443 92 K N -0.414 119.951 120.400 -0.059 0.000 2.097 92 K HA -0.144 4.215 4.320 0.065 0.000 0.206 92 K C 2.160 178.734 176.600 -0.043 0.000 1.049 92 K CA 1.396 57.656 56.287 -0.044 0.000 0.933 92 K CB -0.138 32.336 32.500 -0.044 0.000 0.717 92 K HN 0.483 nan 8.250 nan 0.000 0.442 93 K N 1.362 121.729 120.400 -0.054 0.000 2.148 93 K HA -0.085 4.274 4.320 0.065 0.000 0.204 93 K C 1.460 178.035 176.600 -0.041 0.000 1.050 93 K CA 0.892 57.152 56.287 -0.045 0.000 0.942 93 K CB 0.093 32.562 32.500 -0.052 0.000 0.724 93 K HN 0.127 nan 8.250 nan 0.000 0.446 94 L N 0.417 121.612 121.223 -0.047 0.000 2.645 94 L HA 0.135 4.514 4.340 0.065 0.000 0.234 94 L C 0.898 177.745 176.870 -0.038 0.000 1.165 94 L CA 0.367 55.179 54.840 -0.046 0.000 0.944 94 L CB 0.023 42.048 42.059 -0.057 0.000 1.149 94 L HN 0.464 nan 8.230 nan 0.000 0.446 95 G N 0.595 109.375 108.800 -0.032 0.000 2.153 95 G HA2 -0.293 3.707 3.960 0.065 0.000 0.252 95 G HA3 -0.293 3.707 3.960 0.065 0.000 0.252 95 G C 0.140 175.027 174.900 -0.022 0.000 0.994 95 G CA 0.033 45.118 45.100 -0.024 0.000 0.698 95 G HN 0.290 nan 8.290 nan 0.000 0.521 96 L N 0.355 121.562 121.223 -0.026 0.000 2.325 96 L HA 0.483 4.862 4.340 0.065 0.000 0.279 96 L C 0.580 177.444 176.870 -0.010 0.000 1.054 96 L CA -1.039 53.790 54.840 -0.018 0.000 0.804 96 L CB 1.117 43.160 42.059 -0.026 0.000 1.200 96 L HN 0.101 nan 8.230 nan 0.000 0.436 97 D N 1.608 122.009 120.400 0.001 0.000 2.360 97 D HA 0.530 5.209 4.640 0.065 0.000 0.242 97 D C -0.679 175.629 176.300 0.012 0.000 1.184 97 D CA 0.102 54.106 54.000 0.007 0.000 0.930 97 D CB 1.418 42.227 40.800 0.015 0.000 1.161 97 D HN 0.597 nan 8.370 nan 0.000 0.447 98 A N 2.316 125.144 122.820 0.014 0.000 2.459 98 A HA 0.610 4.969 4.320 0.065 0.000 0.296 98 A C -1.005 176.599 177.584 0.032 0.000 1.039 98 A CA -0.658 51.391 52.037 0.020 0.000 0.698 98 A CB 0.819 19.820 19.000 0.000 0.000 1.261 98 A HN 0.478 nan 8.150 nan 0.000 0.405 99 I N 2.759 123.357 120.570 0.047 0.000 2.436 99 I HA 0.351 4.560 4.170 0.065 0.000 0.289 99 I C -1.274 174.888 176.117 0.075 0.000 1.010 99 I CA -0.816 60.520 61.300 0.061 0.000 1.098 99 I CB 1.810 39.850 38.000 0.068 0.000 1.266 99 I HN 0.366 nan 8.210 nan 0.000 0.434 100 L N 7.230 128.508 121.223 0.091 0.000 2.272 100 L HA 0.344 4.723 4.340 0.065 0.000 0.289 100 L C 0.129 177.089 176.870 0.150 0.000 1.032 100 L CA -0.524 54.385 54.840 0.115 0.000 0.810 100 L CB 1.517 43.653 42.059 0.128 0.000 1.205 100 L HN 0.289 nan 8.230 nan 0.000 0.422 101 V N 5.432 125.434 119.914 0.146 0.000 2.162 101 V HA 0.249 4.408 4.120 0.065 0.000 0.255 101 V C 0.642 176.851 176.094 0.191 0.000 1.304 101 V CA -0.391 62.007 62.300 0.162 0.000 1.198 101 V CB -0.648 31.220 31.823 0.074 0.000 1.333 101 V HN 0.502 nan 8.190 nan 0.000 0.493 102 L N 3.478 124.841 121.223 0.233 0.000 2.468 102 L HA 0.649 5.028 4.340 0.065 0.000 0.254 102 L C 0.538 177.542 176.870 0.225 0.000 1.171 102 L CA -0.550 54.429 54.840 0.232 0.000 0.809 102 L CB 0.623 42.842 42.059 0.267 0.000 1.155 102 L HN 0.618 nan 8.230 nan 0.000 0.473 103 R N 0.257 120.863 120.500 0.175 0.000 2.574 103 R HA 0.796 5.175 4.340 0.065 0.000 0.288 103 R C -0.563 175.785 176.300 0.080 0.000 1.004 103 R CA -0.060 56.130 56.100 0.150 0.000 0.895 103 R CB 2.006 32.398 30.300 0.154 0.000 1.191 103 R HN 0.837 nan 8.270 nan 0.000 0.444 104 G N 2.049 110.878 108.800 0.048 0.000 2.293 104 G HA2 -0.024 3.975 3.960 0.065 0.000 0.282 104 G HA3 -0.024 3.975 3.960 0.065 0.000 0.282 104 G C -1.496 173.372 174.900 -0.053 0.000 1.299 104 G CA -1.121 43.979 45.100 -0.000 0.000 1.018 104 G HN 0.529 nan 8.290 nan 0.000 0.478 105 K N 0.670 121.027 120.400 -0.072 0.000 2.401 105 K HA 0.184 4.543 4.320 0.065 0.000 0.278 105 K C 0.472 176.892 176.600 -0.301 0.000 1.018 105 K CA -0.007 56.208 56.287 -0.119 0.000 0.981 105 K CB 0.975 33.439 32.500 -0.059 0.000 0.933 105 K HN 0.538 nan 8.250 nan 0.000 0.477 106 E N 2.234 122.259 120.200 -0.292 0.000 2.416 106 E HA -0.042 4.347 4.350 0.065 0.000 0.189 106 E C -0.484 175.877 176.600 -0.398 0.000 1.091 106 E CA 0.129 56.242 56.400 -0.478 0.000 0.889 106 E CB 0.127 29.735 29.700 -0.154 0.000 1.015 106 E HN 0.513 nan 8.360 nan 0.000 0.479 107 E N 0.664 120.680 120.200 -0.306 0.000 2.508 107 E HA -0.082 4.307 4.350 0.065 0.000 0.266 107 E C -0.334 176.197 176.600 -0.115 0.000 1.010 107 E CA 0.176 56.468 56.400 -0.181 0.000 0.955 107 E CB 0.527 30.119 29.700 -0.180 0.000 0.946 107 E HN -0.030 nan 8.360 nan 0.000 0.454 108 L N 4.186 125.393 121.223 -0.028 0.000 2.407 108 L HA 0.212 4.591 4.340 0.065 0.000 0.261 108 L C -0.415 176.414 176.870 -0.068 0.000 1.108 108 L CA 0.623 55.499 54.840 0.061 0.000 0.995 108 L CB -0.745 41.342 42.059 0.045 0.000 1.349 108 L HN 0.493 nan 8.230 nan 0.000 0.423 109 K N 0.625 120.937 120.400 -0.147 0.000 2.755 109 K HA 0.756 5.115 4.320 0.065 0.000 0.294 109 K C 0.167 176.551 176.600 -0.361 0.000 1.060 109 K CA -0.623 55.496 56.287 -0.280 0.000 0.845 109 K CB 0.080 32.359 32.500 -0.368 0.000 1.539 109 K HN 0.291 nan 8.250 nan 0.000 0.379 110 G N 1.156 109.825 108.800 -0.219 0.000 2.574 110 G HA2 -0.342 3.657 3.960 0.065 0.000 0.286 110 G HA3 -0.342 3.657 3.960 0.065 0.000 0.286 110 G C 0.047 174.987 174.900 0.066 0.000 1.212 110 G CA 0.479 45.650 45.100 0.119 0.000 0.979 110 G HN 0.691 nan 8.290 nan 0.000 0.557 111 N N -0.327 118.487 118.700 0.190 0.000 2.467 111 N HA 0.024 4.803 4.740 0.065 0.000 0.184 111 N C 1.600 177.119 175.510 0.014 0.000 1.106 111 N CA 1.178 54.207 53.050 -0.034 0.000 0.892 111 N CB -0.023 38.526 38.487 0.102 0.000 0.969 111 N HN 0.521 nan 8.380 nan 0.000 0.454 112 Y N 1.412 121.714 120.300 0.003 0.000 2.286 112 Y HA 0.061 4.649 4.550 0.063 0.000 0.293 112 Y C 2.191 178.051 175.900 -0.067 0.000 1.124 112 Y CA 0.769 58.870 58.100 0.002 0.000 1.178 112 Y CB -0.200 38.267 38.460 0.012 0.000 1.010 112 Y HN -0.036 nan 8.280 nan 0.000 0.536 113 L N -0.513 120.688 121.223 -0.038 0.000 1.976 113 L HA -0.246 4.133 4.340 0.065 0.000 0.209 113 L C 2.211 178.966 176.870 -0.191 0.000 1.071 113 L CA 1.739 56.507 54.840 -0.119 0.000 0.746 113 L CB -0.633 41.352 42.059 -0.123 0.000 0.890 113 L HN 0.301 nan 8.230 nan 0.000 0.432 114 L N -0.524 120.526 121.223 -0.289 0.000 2.081 114 L HA -0.288 4.091 4.340 0.065 0.000 0.212 114 L C 2.284 179.012 176.870 -0.236 0.000 1.080 114 L CA 1.250 55.842 54.840 -0.414 0.000 0.754 114 L CB -0.872 40.589 42.059 -0.997 0.000 0.893 114 L HN 0.359 nan 8.230 nan 0.000 0.433 115 D N 0.320 120.599 120.400 -0.201 0.000 2.077 115 D HA -0.153 4.526 4.640 0.065 0.000 0.193 115 D C 2.198 178.467 176.300 -0.051 0.000 0.989 115 D CA 1.182 55.189 54.000 0.012 0.000 0.831 115 D CB -0.095 40.669 40.800 -0.061 0.000 0.979 115 D HN 0.117 nan 8.370 nan 0.000 0.449 116 K N 0.773 121.060 120.400 -0.189 0.000 2.103 116 K HA -0.075 4.285 4.320 0.065 0.000 0.207 116 K C 2.359 178.912 176.600 -0.079 0.000 1.048 116 K CA 0.370 56.562 56.287 -0.158 0.000 0.930 116 K CB -0.698 31.669 32.500 -0.222 0.000 0.716 116 K HN 0.334 nan 8.250 nan 0.000 0.444 117 I N 0.704 121.231 120.570 -0.072 0.000 2.179 117 I HA -0.210 3.999 4.170 0.065 0.000 0.242 117 I C 1.496 177.615 176.117 0.002 0.000 1.088 117 I CA 0.990 62.267 61.300 -0.040 0.000 1.357 117 I CB -0.193 37.776 38.000 -0.052 0.000 1.051 117 I HN 0.066 nan 8.210 nan 0.000 0.409 118 M N 0.780 120.410 119.600 0.050 0.000 2.608 118 M HA 0.208 4.727 4.480 0.065 0.000 0.224 118 M C 1.215 177.544 176.300 0.048 0.000 1.204 118 M CA 0.176 55.524 55.300 0.080 0.000 0.984 118 M CB -1.323 31.387 32.600 0.183 0.000 1.691 118 M HN 0.369 nan 8.290 nan 0.000 0.469 119 G N 2.101 110.911 108.800 0.016 0.000 2.379 119 G HA2 -0.255 3.744 3.960 0.065 0.000 0.297 119 G HA3 -0.255 3.744 3.960 0.065 0.000 0.297 119 G C 0.142 175.046 174.900 0.008 0.000 1.004 119 G CA 0.104 45.205 45.100 0.002 0.000 0.921 119 G HN 0.557 nan 8.290 nan 0.000 0.511 120 I N -0.107 120.475 120.570 0.020 0.000 2.428 120 I HA 0.214 4.423 4.170 0.065 0.000 0.289 120 I C 1.008 177.131 176.117 0.010 0.000 1.019 120 I CA -0.538 60.777 61.300 0.025 0.000 1.351 120 I CB 1.132 39.167 38.000 0.059 0.000 1.412 120 I HN 0.219 nan 8.210 nan 0.000 0.513 121 E N 3.719 123.929 120.200 0.018 0.000 2.398 121 E HA 0.147 4.536 4.350 0.065 0.000 0.263 121 E C -0.865 175.757 176.600 0.037 0.000 1.046 121 E CA 0.261 56.674 56.400 0.022 0.000 0.908 121 E CB 0.865 30.584 29.700 0.031 0.000 0.963 121 E HN 0.507 nan 8.360 nan 0.000 0.431 122 T N 3.988 118.566 114.554 0.040 0.000 2.991 122 T HA 0.363 4.752 4.350 0.065 0.000 0.303 122 T C -1.122 173.648 174.700 0.117 0.000 1.015 122 T CA -0.646 61.502 62.100 0.081 0.000 1.007 122 T CB 0.659 69.549 68.868 0.037 0.000 1.034 122 T HN 0.385 nan 8.240 nan 0.000 0.446 123 R N 3.100 123.702 120.500 0.170 0.000 2.312 123 R HA 0.421 4.800 4.340 0.065 0.000 0.310 123 R C -0.646 175.813 176.300 0.265 0.000 1.064 123 R CA -0.575 55.639 56.100 0.190 0.000 0.983 123 R CB 1.320 31.791 30.300 0.286 0.000 1.139 123 R HN 0.321 nan 8.270 nan 0.000 0.536 124 V N 4.931 124.948 119.914 0.171 0.000 2.149 124 V HA 0.040 4.199 4.120 0.065 0.000 0.245 124 V C -0.260 175.884 176.094 0.083 0.000 1.349 124 V CA -0.285 62.114 62.300 0.166 0.000 1.289 124 V CB -0.954 30.946 31.823 0.128 0.000 1.401 124 V HN 0.537 nan 8.190 nan 0.000 0.501 125 Y N 2.100 122.404 120.300 0.007 0.000 2.713 125 Y HA -0.015 4.574 4.550 0.064 0.000 0.341 125 Y C 1.634 177.539 175.900 0.009 0.000 1.167 125 Y CA -0.098 57.973 58.100 -0.048 0.000 1.503 125 Y CB -0.018 38.377 38.460 -0.109 0.000 1.199 125 Y HN 0.529 nan 8.280 nan 0.000 0.525 126 D N 3.398 123.827 120.400 0.049 0.000 2.417 126 D HA -0.167 4.512 4.640 0.065 0.000 0.225 126 D C 1.047 177.408 176.300 0.103 0.000 0.983 126 D CA 0.659 54.689 54.000 0.049 0.000 0.949 126 D CB -0.019 40.782 40.800 0.002 0.000 0.879 126 D HN 0.576 nan 8.370 nan 0.000 0.520 127 A N 0.983 123.918 122.820 0.190 0.000 3.029 127 A HA -0.059 4.300 4.320 0.065 0.000 0.256 127 A C 0.859 178.536 177.584 0.155 0.000 1.913 127 A CA -0.086 52.090 52.037 0.230 0.000 1.493 127 A CB -0.609 18.666 19.000 0.457 0.000 0.918 127 A HN -0.067 nan 8.150 nan 0.000 0.616 128 K N 1.635 122.095 120.400 0.100 0.000 2.166 128 K HA 0.046 4.405 4.320 0.065 0.000 0.273 128 K C -0.519 176.107 176.600 0.045 0.000 1.095 128 K CA 0.590 56.918 56.287 0.069 0.000 0.985 128 K CB -0.046 32.486 32.500 0.052 0.000 1.172 128 K HN 0.753 nan 8.250 nan 0.000 0.401 129 D N 0.487 120.904 120.400 0.028 0.000 2.912 129 D HA 0.033 4.712 4.640 0.065 0.000 0.170 129 D C 0.734 176.991 176.300 -0.071 0.000 1.484 129 D CA 0.262 54.249 54.000 -0.021 0.000 1.542 129 D CB -0.081 40.699 40.800 -0.034 0.000 1.344 129 D HN 0.375 nan 8.370 nan 0.000 0.222 130 S N -0.736 114.887 115.700 -0.129 0.000 4.297 130 S HA 0.382 4.891 4.470 0.065 0.000 0.226 130 S C -0.116 174.396 174.600 -0.146 0.000 1.134 130 S CA -0.129 57.924 58.200 -0.246 0.000 1.591 130 S CB -0.287 62.582 63.200 -0.551 0.000 1.393 130 S HN 0.286 nan 8.310 nan 0.000 0.727 131 F N 0.759 120.686 119.950 -0.038 0.000 2.653 131 F HA 0.610 5.175 4.527 0.064 0.000 0.304 131 F C 0.903 176.671 175.800 -0.053 0.000 1.092 131 F CA -0.825 57.153 58.000 -0.037 0.000 1.279 131 F CB -0.806 38.166 39.000 -0.046 0.000 1.044 131 F HN 0.382 nan 8.300 nan 0.000 0.564 132 E N 0.891 121.115 120.200 0.039 0.000 2.382 132 E HA 0.030 4.419 4.350 0.065 0.000 0.190 132 E C 1.338 177.861 176.600 -0.129 0.000 1.125 132 E CA -0.041 56.356 56.400 -0.005 0.000 0.929 132 E CB -0.163 29.470 29.700 -0.112 0.000 1.053 132 E HN 0.414 nan 8.360 nan 0.000 0.475 133 L N 0.228 121.448 121.223 -0.005 0.000 2.592 133 L HA 0.140 4.519 4.340 0.065 0.000 0.227 133 L C 1.534 178.409 176.870 0.008 0.000 1.127 133 L CA 0.520 55.387 54.840 0.045 0.000 0.884 133 L CB 0.278 42.416 42.059 0.130 0.000 1.065 133 L HN 0.155 nan 8.230 nan 0.000 0.457 134 M N -0.675 118.922 119.600 -0.005 0.000 2.514 134 M HA -0.002 4.517 4.480 0.065 0.000 0.258 134 M C 1.935 178.201 176.300 -0.057 0.000 1.119 134 M CA 1.243 56.538 55.300 -0.009 0.000 1.111 134 M CB -0.133 32.473 32.600 0.010 0.000 1.390 134 M HN 0.286 nan 8.290 nan 0.000 0.475 135 K N -1.666 118.649 120.400 -0.141 0.000 2.228 135 K HA -0.079 4.280 4.320 0.065 0.000 0.202 135 K C 1.164 177.699 176.600 -0.108 0.000 1.051 135 K CA 1.299 57.492 56.287 -0.158 0.000 0.960 135 K CB -0.617 31.733 32.500 -0.250 0.000 0.743 135 K HN 0.223 nan 8.250 nan 0.000 0.458 136 Y N 1.358 121.566 120.300 -0.153 0.000 2.314 136 Y HA 0.139 4.727 4.550 0.064 0.000 0.293 136 Y C 2.701 178.474 175.900 -0.211 0.000 1.129 136 Y CA 0.346 58.282 58.100 -0.274 0.000 1.201 136 Y CB -0.682 37.358 38.460 -0.701 0.000 0.999 136 Y HN 0.219 nan 8.280 nan 0.000 0.541 137 A N 0.269 123.091 122.820 0.004 0.000 1.873 137 A HA -0.148 4.211 4.320 0.065 0.000 0.215 137 A C 2.139 179.729 177.584 0.010 0.000 1.186 137 A CA 1.664 53.703 52.037 0.004 0.000 0.616 137 A CB -0.455 18.550 19.000 0.008 0.000 0.823 137 A HN 0.359 nan 8.150 nan 0.000 0.442 138 E N 0.048 120.246 120.200 -0.003 0.000 2.204 138 E HA -0.205 4.185 4.350 0.065 0.000 0.194 138 E C 1.974 178.582 176.600 0.014 0.000 0.989 138 E CA 1.340 57.736 56.400 -0.007 0.000 0.824 138 E CB -0.281 29.404 29.700 -0.024 0.000 0.756 138 E HN 0.979 nan 8.360 nan 0.000 0.477 139 E N 0.827 121.048 120.200 0.034 0.000 2.216 139 E HA -0.079 4.310 4.350 0.065 0.000 0.192 139 E C 2.100 178.737 176.600 0.061 0.000 0.988 139 E CA 0.439 56.871 56.400 0.054 0.000 0.834 139 E CB -0.270 29.483 29.700 0.088 0.000 0.772 139 E HN 0.214 nan 8.360 nan 0.000 0.479 140 I N 1.480 122.089 120.570 0.064 0.000 2.493 140 I HA -0.157 4.053 4.170 0.065 0.000 0.254 140 I C 2.533 178.681 176.117 0.051 0.000 1.160 140 I CA 0.874 62.215 61.300 0.068 0.000 1.445 140 I CB -0.166 37.880 38.000 0.077 0.000 1.086 140 I HN 0.230 nan 8.210 nan 0.000 0.433 141 A N 0.176 123.018 122.820 0.037 0.000 1.930 141 A HA -0.124 4.235 4.320 0.065 0.000 0.215 141 A C 2.182 179.782 177.584 0.027 0.000 1.176 141 A CA 1.036 53.090 52.037 0.028 0.000 0.632 141 A CB -0.246 18.762 19.000 0.012 0.000 0.819 141 A HN 0.210 nan 8.150 nan 0.000 0.445 142 E N 0.616 120.832 120.200 0.026 0.000 2.058 142 E HA -0.219 4.170 4.350 0.065 0.000 0.194 142 E C 2.029 178.646 176.600 0.028 0.000 0.997 142 E CA 1.683 58.098 56.400 0.024 0.000 0.801 142 E CB -0.460 29.254 29.700 0.025 0.000 0.746 142 E HN 0.913 nan 8.360 nan 0.000 0.450 143 E N 0.370 120.591 120.200 0.035 0.000 2.017 143 E HA -0.205 4.184 4.350 0.065 0.000 0.193 143 E C 2.208 178.827 176.600 0.032 0.000 0.997 143 E CA 1.128 57.549 56.400 0.035 0.000 0.804 143 E CB -0.722 29.004 29.700 0.043 0.000 0.757 143 E HN 0.088 nan 8.360 nan 0.000 0.448 144 L N 1.998 123.242 121.223 0.036 0.000 2.034 144 L HA -0.252 4.127 4.340 0.065 0.000 0.217 144 L C 2.514 179.402 176.870 0.030 0.000 1.077 144 L CA 2.712 57.572 54.840 0.034 0.000 0.769 144 L CB -0.527 41.556 42.059 0.039 0.000 0.890 144 L HN 0.340 nan 8.230 nan 0.000 0.435 145 K N -0.223 120.194 120.400 0.029 0.000 2.432 145 K HA -0.086 4.273 4.320 0.065 0.000 0.196 145 K C 0.993 177.606 176.600 0.022 0.000 1.038 145 K CA 0.595 56.898 56.287 0.026 0.000 0.986 145 K CB -0.352 32.163 32.500 0.025 0.000 0.782 145 K HN 0.407 nan 8.250 nan 0.000 0.485 146 R N 1.700 122.213 120.500 0.022 0.000 4.263 146 R HA 0.136 4.515 4.340 0.065 0.000 0.248 146 R C -0.894 175.417 176.300 0.018 0.000 1.796 146 R CA 0.029 56.140 56.100 0.019 0.000 1.518 146 R CB -0.395 29.916 30.300 0.019 0.000 1.342 146 R HN 0.286 nan 8.270 nan 0.000 0.706 147 E N -0.196 120.015 120.200 0.019 0.000 3.706 147 E HA 0.122 4.511 4.350 0.065 0.000 0.253 147 E C 0.322 176.932 176.600 0.018 0.000 1.109 147 E CA -0.030 56.381 56.400 0.018 0.000 1.337 147 E CB 0.941 30.652 29.700 0.019 0.000 1.235 147 E HN 0.457 nan 8.360 nan 0.000 0.391 148 G N 2.066 110.876 108.800 0.017 0.000 2.916 148 G HA2 -0.450 3.549 3.960 0.065 0.000 0.234 148 G HA3 -0.450 3.549 3.960 0.065 0.000 0.234 148 G C 0.620 175.532 174.900 0.020 0.000 1.147 148 G CA 0.804 45.914 45.100 0.017 0.000 0.788 148 G HN 0.346 nan 8.290 nan 0.000 0.536 149 R N 1.134 121.647 120.500 0.022 0.000 2.494 149 R HA 0.175 4.554 4.340 0.065 0.000 0.291 149 R C -0.080 176.239 176.300 0.033 0.000 0.953 149 R CA 0.664 56.780 56.100 0.026 0.000 1.098 149 R CB 0.165 30.481 30.300 0.028 0.000 0.911 149 R HN 0.369 nan 8.270 nan 0.000 0.407 150 K N 5.194 125.617 120.400 0.038 0.000 2.290 150 K HA 0.222 4.581 4.320 0.065 0.000 0.250 150 K C -2.056 174.589 176.600 0.074 0.000 1.092 150 K CA -1.597 54.721 56.287 0.051 0.000 1.006 150 K CB 1.200 33.731 32.500 0.050 0.000 1.549 150 K HN 0.399 nan 8.250 nan 0.000 0.436 151 P HA -0.026 nan 4.420 nan 0.000 0.273 151 P C -1.182 176.206 177.300 0.145 0.000 1.250 151 P CA -0.179 62.975 63.100 0.091 0.000 0.793 151 P CB 0.626 32.359 31.700 0.056 0.000 1.011 152 Y N 0.354 120.664 120.300 0.018 0.000 2.332 152 Y HA 0.351 4.939 4.550 0.064 0.000 0.325 152 Y C -1.251 174.663 175.900 0.024 0.000 1.054 152 Y CA -0.791 57.320 58.100 0.019 0.000 1.119 152 Y CB 1.373 39.843 38.460 0.017 0.000 1.168 152 Y HN 0.031 nan 8.280 nan 0.000 0.439 153 V N 7.746 127.411 119.914 -0.414 0.000 2.407 153 V HA 0.392 4.551 4.120 0.065 0.000 0.278 153 V C 0.026 175.949 176.094 -0.285 0.000 1.037 153 V CA -0.508 61.652 62.300 -0.235 0.000 0.900 153 V CB 1.155 32.880 31.823 -0.163 0.000 0.983 153 V HN 0.629 nan 8.190 nan 0.000 0.459 154 I N 7.110 127.657 120.570 -0.037 0.000 2.354 154 I HA 0.378 4.587 4.170 0.065 0.000 0.292 154 I C -2.238 173.913 176.117 0.056 0.000 0.989 154 I CA -2.078 59.257 61.300 0.058 0.000 1.188 154 I CB 2.059 40.186 38.000 0.213 0.000 1.342 154 I HN 0.403 nan 8.210 nan 0.000 0.457 155 P HA 0.053 nan 4.420 nan 0.000 0.271 155 P C -2.512 174.767 177.300 -0.035 0.000 1.238 155 P CA -0.779 62.294 63.100 -0.046 0.000 0.794 155 P CB -0.285 31.361 31.700 -0.091 0.000 0.959 156 P HA 0.026 nan 4.420 nan 0.000 0.263 156 P C 0.835 177.987 177.300 -0.247 0.000 1.195 156 P CA 1.507 64.558 63.100 -0.082 0.000 0.762 156 P CB -0.221 31.432 31.700 -0.078 0.000 0.799 157 G N 3.475 111.931 108.800 -0.574 0.000 2.155 157 G HA2 -0.205 3.794 3.960 0.065 0.000 0.257 157 G HA3 -0.205 3.794 3.960 0.065 0.000 0.257 157 G C 0.860 175.286 174.900 -0.789 0.000 0.983 157 G CA 0.446 44.995 45.100 -0.917 0.000 0.676 157 G HN 0.999 nan 8.290 nan 0.000 0.528 158 G N -0.912 107.588 108.800 -0.499 0.000 2.283 158 G HA2 0.125 4.124 3.960 0.065 0.000 0.280 158 G HA3 0.125 4.124 3.960 0.065 0.000 0.280 158 G C 0.722 175.591 174.900 -0.051 0.000 1.029 158 G CA 1.199 46.286 45.100 -0.022 0.000 0.840 158 G HN 2.288 nan 8.290 nan 0.000 0.505 159 A N 0.410 123.162 122.820 -0.113 0.000 3.091 159 A HA 0.652 5.011 4.320 0.065 0.000 0.264 159 A C 0.957 178.495 177.584 -0.077 0.000 1.673 159 A CA 0.767 52.746 52.037 -0.096 0.000 1.362 159 A CB -0.341 18.584 19.000 -0.125 0.000 1.137 159 A HN 1.797 nan 8.150 nan 0.000 0.617 160 S N 0.167 115.841 115.700 -0.043 0.000 2.503 160 S HA 0.650 5.159 4.470 0.065 0.000 0.301 160 S C -2.066 172.507 174.600 -0.045 0.000 1.087 160 S CA -1.427 56.751 58.200 -0.036 0.000 1.042 160 S CB 1.889 65.089 63.200 0.001 0.000 1.043 160 S HN 0.108 nan 8.310 nan 0.000 0.489 161 P HA -0.264 nan 4.420 nan 0.000 0.225 161 P C 1.255 178.475 177.300 -0.134 0.000 1.154 161 P CA 1.987 65.035 63.100 -0.086 0.000 0.933 161 P CB -0.324 31.340 31.700 -0.061 0.000 0.790 162 I N -4.196 116.321 120.570 -0.089 0.000 3.251 162 I HA 0.170 4.379 4.170 0.065 0.000 0.277 162 I C 2.044 178.075 176.117 -0.142 0.000 1.268 162 I CA 1.207 62.418 61.300 -0.149 0.000 1.449 162 I CB -1.674 36.342 38.000 0.027 0.000 1.083 162 I HN -0.166 nan 8.210 nan 0.000 0.464 163 G N -0.124 108.651 108.800 -0.043 0.000 2.623 163 G HA2 -0.089 3.910 3.960 0.065 0.000 0.214 163 G HA3 -0.089 3.910 3.960 0.065 0.000 0.214 163 G C 1.498 176.374 174.900 -0.040 0.000 1.138 163 G CA 0.713 45.824 45.100 0.018 0.000 0.794 163 G HN 0.364 nan 8.290 nan 0.000 0.535 164 T N 1.031 115.519 114.554 -0.111 0.000 3.023 164 T HA 0.101 4.490 4.350 0.065 0.000 0.266 164 T C 2.191 176.783 174.700 -0.181 0.000 1.093 164 T CA 0.129 62.165 62.100 -0.107 0.000 1.129 164 T CB -0.147 68.650 68.868 -0.117 0.000 0.899 164 T HN 0.166 nan 8.240 nan 0.000 0.491 165 L N 0.429 121.415 121.223 -0.395 0.000 2.551 165 L HA 0.105 4.484 4.340 0.065 0.000 0.228 165 L C 2.674 179.294 176.870 -0.417 0.000 1.153 165 L CA 0.492 54.979 54.840 -0.588 0.000 0.851 165 L CB -0.652 40.699 42.059 -1.180 0.000 0.959 165 L HN 0.288 nan 8.230 nan 0.000 0.451 166 G N -0.590 108.102 108.800 -0.180 0.000 2.408 166 G HA2 -0.268 3.731 3.960 0.065 0.000 0.217 166 G HA3 -0.268 3.731 3.960 0.065 0.000 0.217 166 G C 1.202 175.996 174.900 -0.177 0.000 1.150 166 G CA 0.509 45.602 45.100 -0.012 0.000 0.776 166 G HN 0.321 nan 8.290 nan 0.000 0.542 167 Y N -0.385 119.872 120.300 -0.073 0.000 2.462 167 Y HA 0.240 4.825 4.550 0.060 0.000 0.261 167 Y C 2.588 178.443 175.900 -0.076 0.000 1.146 167 Y CA -0.289 57.771 58.100 -0.067 0.000 1.283 167 Y CB 0.505 38.923 38.460 -0.070 0.000 1.090 167 Y HN 0.023 nan 8.280 nan 0.000 0.526 168 V N 0.059 119.959 119.914 -0.023 0.000 2.307 168 V HA -0.276 3.883 4.120 0.065 0.000 0.245 168 V C 2.443 178.504 176.094 -0.055 0.000 1.045 168 V CA 2.036 64.299 62.300 -0.061 0.000 1.024 168 V CB -0.397 31.340 31.823 -0.143 0.000 0.651 168 V HN 0.266 nan 8.190 nan 0.000 0.449 169 R N -0.025 120.434 120.500 -0.068 0.000 2.152 169 R HA -0.117 4.262 4.340 0.065 0.000 0.232 169 R C 2.195 178.457 176.300 -0.063 0.000 1.117 169 R CA 1.326 57.409 56.100 -0.028 0.000 0.981 169 R CB -0.299 30.018 30.300 0.028 0.000 0.870 169 R HN 0.521 nan 8.270 nan 0.000 0.451 170 A N 0.436 123.176 122.820 -0.134 0.000 1.898 170 A HA -0.112 4.247 4.320 0.065 0.000 0.216 170 A C 2.188 179.740 177.584 -0.053 0.000 1.181 170 A CA 1.466 53.397 52.037 -0.175 0.000 0.620 170 A CB -0.667 18.104 19.000 -0.382 0.000 0.819 170 A HN 0.321 nan 8.150 nan 0.000 0.442 171 V N -1.441 118.468 119.914 -0.008 0.000 2.427 171 V HA -0.019 4.140 4.120 0.065 0.000 0.248 171 V C 2.262 178.370 176.094 0.024 0.000 1.051 171 V CA 2.144 64.452 62.300 0.013 0.000 1.048 171 V CB -1.621 30.209 31.823 0.012 0.000 0.666 171 V HN 0.394 nan 8.190 nan 0.000 0.456 172 G N 0.232 109.045 108.800 0.021 0.000 2.440 172 G HA2 -0.335 3.664 3.960 0.065 0.000 0.218 172 G HA3 -0.335 3.664 3.960 0.065 0.000 0.218 172 G C 1.512 176.460 174.900 0.080 0.000 1.154 172 G CA 1.144 46.283 45.100 0.065 0.000 0.767 172 G HN 0.744 nan 8.290 nan 0.000 0.552 173 E N 0.247 120.469 120.200 0.037 0.000 2.006 173 E HA -0.098 4.291 4.350 0.065 0.000 0.192 173 E C 2.526 179.152 176.600 0.043 0.000 0.993 173 E CA 0.790 57.208 56.400 0.029 0.000 0.808 173 E CB -0.294 29.392 29.700 -0.022 0.000 0.764 173 E HN 0.448 nan 8.360 nan 0.000 0.449 174 I N 1.735 122.322 120.570 0.029 0.000 2.091 174 I HA -0.387 3.822 4.170 0.065 0.000 0.240 174 I C 2.712 178.890 176.117 0.101 0.000 1.046 174 I CA 1.517 62.848 61.300 0.052 0.000 1.306 174 I CB -0.739 37.273 38.000 0.020 0.000 1.018 174 I HN 0.296 nan 8.210 nan 0.000 0.404 175 A N -0.445 122.440 122.820 0.107 0.000 2.104 175 A HA -0.267 4.092 4.320 0.065 0.000 0.223 175 A C 2.253 179.915 177.584 0.130 0.000 1.164 175 A CA 2.779 54.900 52.037 0.141 0.000 0.659 175 A CB -0.871 18.225 19.000 0.161 0.000 0.808 175 A HN 0.560 nan 8.150 nan 0.000 0.465 176 T N -1.097 113.518 114.554 0.102 0.000 3.087 176 T HA -0.016 4.373 4.350 0.065 0.000 0.237 176 T C 1.980 176.715 174.700 0.059 0.000 0.990 176 T CA 0.748 62.889 62.100 0.068 0.000 1.160 176 T CB -0.144 68.755 68.868 0.052 0.000 0.923 176 T HN 0.813 nan 8.240 nan 0.000 0.442 177 Q N 1.323 121.164 119.800 0.067 0.000 2.443 177 Q HA 0.040 4.419 4.340 0.065 0.000 0.213 177 Q C 0.979 177.028 176.000 0.082 0.000 0.982 177 Q CA 0.796 56.642 55.803 0.070 0.000 0.894 177 Q CB -0.109 28.674 28.738 0.076 0.000 0.947 177 Q HN 0.279 nan 8.270 nan 0.000 0.480 178 S N 1.743 117.501 115.700 0.096 0.000 2.442 178 S HA 0.111 4.620 4.470 0.065 0.000 0.297 178 S C -0.238 174.373 174.600 0.020 0.000 1.131 178 S CA -0.840 57.418 58.200 0.096 0.000 1.092 178 S CB 1.182 64.517 63.200 0.225 0.000 0.998 178 S HN 0.414 nan 8.310 nan 0.000 0.478 179 E N 4.802 124.987 120.200 -0.024 0.000 3.012 179 E HA 0.388 4.777 4.350 0.065 0.000 0.228 179 E C -0.940 175.574 176.600 -0.144 0.000 1.184 179 E CA -0.499 55.866 56.400 -0.058 0.000 1.407 179 E CB -0.084 29.600 29.700 -0.028 0.000 1.438 179 E HN 0.303 nan 8.360 nan 0.000 0.435 180 V N 1.161 120.917 119.914 -0.264 0.000 3.204 180 V HA 0.386 4.545 4.120 0.065 0.000 0.298 180 V C -1.085 174.646 176.094 -0.605 0.000 1.328 180 V CA -1.116 60.879 62.300 -0.509 0.000 1.035 180 V CB 2.504 33.782 31.823 -0.908 0.000 1.095 180 V HN 0.399 nan 8.190 nan 0.000 0.442 181 K N 2.073 122.128 120.400 -0.575 0.000 2.483 181 K HA 0.596 4.955 4.320 0.065 0.000 0.256 181 K C -1.359 174.993 176.600 -0.413 0.000 0.961 181 K CA -0.248 55.820 56.287 -0.365 0.000 0.873 181 K CB 1.278 33.685 32.500 -0.156 0.000 1.107 181 K HN 0.371 nan 8.250 nan 0.000 0.432 182 F N 1.188 121.122 119.950 -0.027 0.000 2.370 182 F HA 0.231 4.798 4.527 0.067 0.000 0.324 182 F C 1.330 177.145 175.800 0.025 0.000 1.116 182 F CA -0.493 57.508 58.000 0.001 0.000 1.123 182 F CB 0.795 39.797 39.000 0.005 0.000 1.238 182 F HN 0.445 nan 8.300 nan 0.000 0.536 183 D N -0.375 120.161 120.400 0.228 0.000 2.301 183 D HA 0.038 4.717 4.640 0.065 0.000 0.206 183 D C 0.218 176.602 176.300 0.140 0.000 0.979 183 D CA 0.838 54.923 54.000 0.142 0.000 0.874 183 D CB 0.311 41.177 40.800 0.110 0.000 0.968 183 D HN 0.418 nan 8.370 nan 0.000 0.510 184 S N -0.450 115.352 115.700 0.170 0.000 2.547 184 S HA 0.612 5.122 4.470 0.065 0.000 0.270 184 S C -1.146 173.513 174.600 0.098 0.000 1.150 184 S CA -0.956 57.317 58.200 0.121 0.000 0.850 184 S CB 1.618 64.878 63.200 0.101 0.000 1.118 184 S HN 0.001 nan 8.310 nan 0.000 0.461 185 I N 2.089 122.688 120.570 0.048 0.000 2.447 185 I HA 0.531 4.740 4.170 0.065 0.000 0.287 185 I C -0.566 175.577 176.117 0.044 0.000 1.023 185 I CA -1.160 60.133 61.300 -0.012 0.000 1.083 185 I CB 2.088 40.041 38.000 -0.079 0.000 1.245 185 I HN 0.737 nan 8.210 nan 0.000 0.434 186 V N 4.666 124.642 119.914 0.104 0.000 2.547 186 V HA 0.799 4.958 4.120 0.065 0.000 0.299 186 V C -0.660 175.531 176.094 0.163 0.000 1.040 186 V CA -0.629 61.770 62.300 0.165 0.000 0.913 186 V CB 2.025 33.985 31.823 0.230 0.000 0.992 186 V HN 0.523 nan 8.190 nan 0.000 0.449 187 V N 3.716 123.693 119.914 0.105 0.000 2.851 187 V HA 0.833 4.993 4.120 0.065 0.000 0.307 187 V C 0.499 176.636 176.094 0.072 0.000 1.129 187 V CA 0.025 62.334 62.300 0.014 0.000 0.932 187 V CB 1.823 33.568 31.823 -0.130 0.000 1.024 187 V HN 1.733 nan 8.190 nan 0.000 0.426 188 A N 4.853 127.746 122.820 0.121 0.000 2.520 188 A HA 0.684 5.043 4.320 0.065 0.000 0.235 188 A C 0.423 178.057 177.584 0.082 0.000 1.065 188 A CA 0.598 52.731 52.037 0.160 0.000 0.764 188 A CB 0.362 19.509 19.000 0.245 0.000 1.002 188 A HN 2.099 nan 8.150 nan 0.000 0.502 189 A N 1.762 124.640 122.820 0.098 0.000 2.310 189 A HA 0.645 5.004 4.320 0.065 0.000 0.304 189 A C 0.708 178.360 177.584 0.114 0.000 1.231 189 A CA 0.124 52.187 52.037 0.044 0.000 0.799 189 A CB 0.853 19.832 19.000 -0.035 0.000 1.162 189 A HN 1.526 nan 8.150 nan 0.000 0.486 190 G N 0.521 109.406 108.800 0.142 0.000 2.621 190 G HA2 0.214 4.213 3.960 0.065 0.000 0.209 190 G HA3 0.214 4.213 3.960 0.065 0.000 0.209 190 G C 1.424 176.382 174.900 0.097 0.000 1.379 190 G CA 1.090 46.322 45.100 0.220 0.000 0.766 190 G HN 1.245 nan 8.290 nan 0.000 0.599 191 S N -0.063 115.662 115.700 0.043 0.000 2.548 191 S HA 0.359 4.868 4.470 0.065 0.000 0.215 191 S C 1.871 176.444 174.600 -0.045 0.000 0.976 191 S CA 1.105 59.292 58.200 -0.021 0.000 0.908 191 S CB 0.033 63.186 63.200 -0.079 0.000 0.781 191 S HN 1.787 nan 8.310 nan 0.000 0.519 192 G N 0.375 109.152 108.800 -0.038 0.000 2.155 192 G HA2 -0.251 3.748 3.960 0.065 0.000 0.257 192 G HA3 -0.251 3.748 3.960 0.065 0.000 0.257 192 G C 0.949 175.798 174.900 -0.086 0.000 0.983 192 G CA 0.289 45.353 45.100 -0.060 0.000 0.676 192 G HN 1.007 nan 8.290 nan 0.000 0.528 193 G N -0.791 107.950 108.800 -0.100 0.000 2.421 193 G HA2 0.078 4.077 3.960 0.065 0.000 0.217 193 G HA3 0.078 4.077 3.960 0.065 0.000 0.217 193 G C 1.572 176.404 174.900 -0.115 0.000 1.143 193 G CA 2.213 47.253 45.100 -0.100 0.000 0.784 193 G HN 0.556 nan 8.290 nan 0.000 0.541 194 T N 1.154 115.597 114.554 -0.184 0.000 2.698 194 T HA -0.005 4.384 4.350 0.065 0.000 0.260 194 T C 2.187 176.731 174.700 -0.261 0.000 1.044 194 T CA 0.617 62.505 62.100 -0.353 0.000 1.149 194 T CB -0.323 68.200 68.868 -0.574 0.000 0.864 194 T HN 0.078 nan 8.240 nan 0.000 0.419 195 L N 1.062 122.169 121.223 -0.193 0.000 2.189 195 L HA -0.150 4.229 4.340 0.065 0.000 0.214 195 L C 2.588 179.404 176.870 -0.090 0.000 1.097 195 L CA 1.669 56.434 54.840 -0.125 0.000 0.764 195 L CB -0.881 41.121 42.059 -0.095 0.000 0.900 195 L HN 0.277 nan 8.230 nan 0.000 0.436 196 A N -0.186 122.580 122.820 -0.090 0.000 1.858 196 A HA -0.117 4.243 4.320 0.065 0.000 0.216 196 A C 2.302 179.849 177.584 -0.061 0.000 1.190 196 A CA 1.605 53.600 52.037 -0.070 0.000 0.617 196 A CB -1.169 17.787 19.000 -0.073 0.000 0.827 196 A HN 0.484 nan 8.150 nan 0.000 0.443 197 G N -0.808 107.961 108.800 -0.053 0.000 2.430 197 G HA2 -0.055 3.944 3.960 0.065 0.000 0.216 197 G HA3 -0.055 3.944 3.960 0.065 0.000 0.216 197 G C 1.538 176.435 174.900 -0.006 0.000 1.146 197 G CA 0.692 45.772 45.100 -0.034 0.000 0.793 197 G HN 0.402 nan 8.290 nan 0.000 0.537 198 L N 1.054 122.283 121.223 0.009 0.000 2.042 198 L HA -0.144 4.235 4.340 0.065 0.000 0.210 198 L C 2.920 179.787 176.870 -0.006 0.000 1.076 198 L CA 1.829 56.681 54.840 0.020 0.000 0.749 198 L CB -0.209 41.840 42.059 -0.017 0.000 0.893 198 L HN 0.246 nan 8.230 nan 0.000 0.432 199 S N -0.077 115.609 115.700 -0.023 0.000 2.383 199 S HA -0.177 4.332 4.470 0.065 0.000 0.227 199 S C 1.851 176.434 174.600 -0.028 0.000 1.026 199 S CA 0.995 59.181 58.200 -0.023 0.000 0.981 199 S CB -0.269 62.914 63.200 -0.030 0.000 0.818 199 S HN 0.391 nan 8.310 nan 0.000 0.472 200 L N 1.205 122.405 121.223 -0.039 0.000 1.976 200 L HA -0.108 4.271 4.340 0.065 0.000 0.209 200 L C 2.666 179.506 176.870 -0.049 0.000 1.071 200 L CA 1.616 56.425 54.840 -0.052 0.000 0.746 200 L CB -1.078 40.936 42.059 -0.075 0.000 0.890 200 L HN 0.474 nan 8.230 nan 0.000 0.432 201 G N -0.562 108.213 108.800 -0.042 0.000 2.432 201 G HA2 -0.215 3.784 3.960 0.065 0.000 0.219 201 G HA3 -0.215 3.784 3.960 0.065 0.000 0.219 201 G C 1.513 176.391 174.900 -0.038 0.000 1.135 201 G CA 0.470 45.544 45.100 -0.042 0.000 0.767 201 G HN 0.330 nan 8.290 nan 0.000 0.550 202 L N 0.689 121.899 121.223 -0.021 0.000 2.418 202 L HA 0.059 4.438 4.340 0.065 0.000 0.218 202 L C 2.988 179.847 176.870 -0.018 0.000 1.125 202 L CA 0.865 55.698 54.840 -0.011 0.000 0.835 202 L CB -0.098 41.964 42.059 0.006 0.000 0.953 202 L HN 0.387 nan 8.230 nan 0.000 0.454 203 S N 0.618 116.303 115.700 -0.025 0.000 2.357 203 S HA -0.070 4.440 4.470 0.065 0.000 0.221 203 S C 1.944 176.524 174.600 -0.034 0.000 1.031 203 S CA 0.764 58.949 58.200 -0.025 0.000 0.982 203 S CB -0.027 63.157 63.200 -0.028 0.000 0.853 203 S HN 0.316 nan 8.310 nan 0.000 0.458 204 I N 1.265 121.805 120.570 -0.049 0.000 2.286 204 I HA -0.097 4.112 4.170 0.065 0.000 0.245 204 I C 2.316 178.378 176.117 -0.092 0.000 1.104 204 I CA 0.870 62.133 61.300 -0.062 0.000 1.397 204 I CB -0.394 37.564 38.000 -0.070 0.000 1.072 204 I HN 0.310 nan 8.210 nan 0.000 0.417 205 L N 0.237 121.393 121.223 -0.112 0.000 2.017 205 L HA -0.211 4.168 4.340 0.065 0.000 0.208 205 L C 1.362 178.187 176.870 -0.075 0.000 1.073 205 L CA 1.132 55.877 54.840 -0.157 0.000 0.745 205 L CB -0.407 41.580 42.059 -0.120 0.000 0.894 205 L HN 0.456 nan 8.230 nan 0.000 0.432 206 N N -1.264 117.415 118.700 -0.035 0.000 2.967 206 N HA -0.130 4.649 4.740 0.065 0.000 0.241 206 N C 0.269 175.785 175.510 0.009 0.000 0.983 206 N CA 0.803 53.847 53.050 -0.010 0.000 0.918 206 N CB -0.384 38.098 38.487 -0.009 0.000 1.109 206 N HN 0.390 nan 8.380 nan 0.000 0.567 207 E N 0.301 120.512 120.200 0.019 0.000 4.127 207 E HA 0.154 4.543 4.350 0.065 0.000 0.334 207 E C -0.175 176.444 176.600 0.033 0.000 1.483 207 E CA 0.039 56.459 56.400 0.032 0.000 1.817 207 E CB -0.097 29.632 29.700 0.048 0.000 1.406 207 E HN 0.157 nan 8.360 nan 0.000 0.813 208 D N -0.326 120.099 120.400 0.041 0.000 3.008 208 D HA 0.277 4.956 4.640 0.065 0.000 0.312 208 D C -0.687 175.647 176.300 0.058 0.000 1.361 208 D CA -0.077 53.949 54.000 0.042 0.000 0.858 208 D CB -0.214 40.608 40.800 0.037 0.000 1.098 208 D HN 0.158 nan 8.370 nan 0.000 0.482 209 I N 1.272 121.882 120.570 0.066 0.000 2.352 209 I HA 0.231 4.440 4.170 0.065 0.000 0.290 209 I C 0.640 176.796 176.117 0.065 0.000 1.036 209 I CA -0.492 60.861 61.300 0.087 0.000 1.336 209 I CB 0.645 38.706 38.000 0.102 0.000 1.407 209 I HN -0.200 nan 8.210 nan 0.000 0.497 210 R N 7.076 127.619 120.500 0.071 0.000 2.357 210 R HA 0.346 4.725 4.340 0.065 0.000 0.296 210 R C -2.482 173.852 176.300 0.056 0.000 1.052 210 R CA -1.617 54.520 56.100 0.061 0.000 0.988 210 R CB 0.450 30.795 30.300 0.075 0.000 1.025 210 R HN 0.280 nan 8.270 nan 0.000 0.469 211 P HA 0.118 nan 4.420 nan 0.000 0.286 211 P C -0.952 176.372 177.300 0.041 0.000 1.321 211 P CA -0.240 62.875 63.100 0.025 0.000 0.790 211 P CB 1.032 32.733 31.700 0.003 0.000 0.897 212 V N 4.586 124.539 119.914 0.064 0.000 2.305 212 V HA 0.542 4.701 4.120 0.065 0.000 0.275 212 V C 0.687 176.846 176.094 0.109 0.000 1.020 212 V CA -0.429 61.942 62.300 0.119 0.000 0.811 212 V CB 1.401 33.325 31.823 0.168 0.000 1.031 212 V HN 0.629 nan 8.190 nan 0.000 0.439 213 G N 4.229 113.067 108.800 0.063 0.000 2.356 213 G HA2 0.669 4.668 3.960 0.065 0.000 0.322 213 G HA3 0.669 4.668 3.960 0.065 0.000 0.322 213 G C -0.666 174.289 174.900 0.090 0.000 1.125 213 G CA -0.527 44.601 45.100 0.046 0.000 0.885 213 G HN 0.716 nan 8.290 nan 0.000 0.467 214 I N 2.668 123.315 120.570 0.129 0.000 2.330 214 I HA 0.619 4.828 4.170 0.065 0.000 0.286 214 I C 0.612 176.813 176.117 0.141 0.000 1.025 214 I CA -0.909 60.505 61.300 0.189 0.000 1.197 214 I CB 0.886 38.981 38.000 0.158 0.000 1.358 214 I HN 0.568 nan 8.210 nan 0.000 0.467 215 A N 5.735 128.583 122.820 0.047 0.000 2.567 215 A HA 0.188 4.547 4.320 0.065 0.000 0.240 215 A C 1.083 178.756 177.584 0.148 0.000 1.053 215 A CA 0.394 52.442 52.037 0.018 0.000 0.755 215 A CB 0.449 19.357 19.000 -0.153 0.000 0.978 215 A HN 1.051 nan 8.150 nan 0.000 0.507 216 V N 1.216 121.227 119.914 0.163 0.000 3.471 216 V HA 0.483 4.642 4.120 0.065 0.000 0.258 216 V C 0.886 177.088 176.094 0.180 0.000 1.192 216 V CA 0.869 63.269 62.300 0.166 0.000 1.116 216 V CB -0.817 31.084 31.823 0.131 0.000 0.792 216 V HN 1.093 nan 8.190 nan 0.000 0.459 217 G N 0.060 108.987 108.800 0.211 0.000 2.630 217 G HA2 0.582 4.581 3.960 0.065 0.000 0.296 217 G HA3 0.582 4.581 3.960 0.065 0.000 0.296 217 G C -0.956 174.058 174.900 0.190 0.000 1.285 217 G CA -1.479 43.764 45.100 0.239 0.000 0.958 217 G HN 0.265 nan 8.290 nan 0.000 0.479 218 R N 0.608 121.211 120.500 0.171 0.000 3.501 218 R HA -0.100 4.279 4.340 0.065 0.000 0.332 218 R C 0.464 176.891 176.300 0.213 0.000 0.776 218 R CA -0.296 55.894 56.100 0.150 0.000 1.007 218 R CB -0.932 29.427 30.300 0.097 0.000 0.929 218 R HN 0.419 nan 8.270 nan 0.000 0.372 219 F N 3.047 123.021 119.950 0.039 0.000 2.337 219 F HA -0.138 4.430 4.527 0.067 0.000 0.291 219 F C 1.240 177.050 175.800 0.018 0.000 1.230 219 F CA -0.495 57.523 58.000 0.030 0.000 0.923 219 F CB -0.165 38.845 39.000 0.017 0.000 1.264 219 F HN 0.685 nan 8.300 nan 0.000 0.604 220 G N 3.095 112.060 108.800 0.274 0.000 2.443 220 G HA2 -0.141 3.858 3.960 0.065 0.000 0.286 220 G HA3 -0.141 3.858 3.960 0.065 0.000 0.286 220 G C 0.556 175.470 174.900 0.023 0.000 1.393 220 G CA 0.197 45.359 45.100 0.103 0.000 1.080 220 G HN 0.593 nan 8.290 nan 0.000 0.566 221 E N -1.510 118.700 120.200 0.017 0.000 2.067 221 E HA -0.075 4.314 4.350 0.065 0.000 0.194 221 E C 2.518 179.143 176.600 0.043 0.000 0.950 221 E CA 0.952 57.348 56.400 -0.008 0.000 0.872 221 E CB -1.024 28.664 29.700 -0.019 0.000 0.877 221 E HN 0.296 nan 8.360 nan 0.000 0.470 222 V N 2.007 121.964 119.914 0.071 0.000 2.313 222 V HA -0.321 3.838 4.120 0.065 0.000 0.253 222 V C 2.401 178.545 176.094 0.085 0.000 1.070 222 V CA 2.739 65.091 62.300 0.085 0.000 1.057 222 V CB -0.570 31.352 31.823 0.164 0.000 0.653 222 V HN 0.495 nan 8.190 nan 0.000 0.450 223 M N -0.193 119.484 119.600 0.127 0.000 2.113 223 M HA -0.242 4.277 4.480 0.065 0.000 0.255 223 M C 2.286 178.675 176.300 0.149 0.000 1.073 223 M CA 3.086 58.476 55.300 0.151 0.000 1.091 223 M CB -1.380 31.363 32.600 0.238 0.000 1.309 223 M HN 0.552 nan 8.290 nan 0.000 0.407 224 T N -0.778 113.877 114.554 0.167 0.000 2.985 224 T HA -0.054 4.335 4.350 0.065 0.000 0.266 224 T C 1.908 176.648 174.700 0.068 0.000 1.076 224 T CA 1.633 63.827 62.100 0.157 0.000 1.135 224 T CB -0.091 68.848 68.868 0.117 0.000 0.890 224 T HN 0.565 nan 8.240 nan 0.000 0.480 225 S N -0.325 115.400 115.700 0.042 0.000 2.421 225 S HA 0.118 4.627 4.470 0.065 0.000 0.224 225 S C 2.033 176.637 174.600 0.006 0.000 1.035 225 S CA 0.830 59.040 58.200 0.016 0.000 0.953 225 S CB -0.165 63.041 63.200 0.009 0.000 0.810 225 S HN 0.451 nan 8.310 nan 0.000 0.497 226 K N 0.434 120.839 120.400 0.007 0.000 2.002 226 K HA -0.075 4.284 4.320 0.065 0.000 0.209 226 K C 2.086 178.671 176.600 -0.024 0.000 1.048 226 K CA 1.445 57.718 56.287 -0.023 0.000 0.930 226 K CB -0.385 32.093 32.500 -0.037 0.000 0.714 226 K HN 0.305 nan 8.250 nan 0.000 0.438 227 L N 1.967 123.188 121.223 -0.003 0.000 2.013 227 L HA -0.252 4.127 4.340 0.065 0.000 0.212 227 L C 1.547 178.406 176.870 -0.018 0.000 1.073 227 L CA 2.022 56.855 54.840 -0.012 0.000 0.753 227 L CB -0.685 41.379 42.059 0.009 0.000 0.890 227 L HN 0.226 nan 8.230 nan 0.000 0.432 228 D N -0.608 119.788 120.400 -0.006 0.000 2.078 228 D HA -0.232 4.447 4.640 0.065 0.000 0.193 228 D C 2.006 178.292 176.300 -0.024 0.000 0.990 228 D CA 1.478 55.470 54.000 -0.013 0.000 0.827 228 D CB -0.560 40.237 40.800 -0.005 0.000 0.975 228 D HN 0.482 nan 8.370 nan 0.000 0.451 229 N N 0.868 119.553 118.700 -0.024 0.000 2.258 229 N HA -0.159 4.620 4.740 0.065 0.000 0.187 229 N C 1.970 177.455 175.510 -0.041 0.000 1.012 229 N CA 0.441 53.472 53.050 -0.031 0.000 0.870 229 N CB -0.146 38.322 38.487 -0.031 0.000 0.977 229 N HN 0.240 nan 8.380 nan 0.000 0.434 230 L N 0.674 121.868 121.223 -0.048 0.000 1.993 230 L HA -0.091 4.288 4.340 0.065 0.000 0.206 230 L C 2.362 179.196 176.870 -0.060 0.000 1.074 230 L CA 0.850 55.655 54.840 -0.059 0.000 0.746 230 L CB -0.414 41.605 42.059 -0.066 0.000 0.896 230 L HN 0.095 nan 8.230 nan 0.000 0.435 231 I N 0.619 121.156 120.570 -0.055 0.000 2.181 231 I HA -0.429 3.780 4.170 0.065 0.000 0.247 231 I C 2.624 178.709 176.117 -0.054 0.000 1.081 231 I CA 2.379 63.646 61.300 -0.055 0.000 1.340 231 I CB -0.366 37.608 38.000 -0.044 0.000 1.036 231 I HN 0.447 nan 8.210 nan 0.000 0.417 232 K N 0.520 120.893 120.400 -0.044 0.000 2.166 232 K HA -0.049 4.311 4.320 0.065 0.000 0.201 232 K C 1.765 178.341 176.600 -0.041 0.000 1.052 232 K CA 0.780 57.044 56.287 -0.039 0.000 0.969 232 K CB -0.338 32.145 32.500 -0.028 0.000 0.761 232 K HN 0.219 nan 8.250 nan 0.000 0.459 233 E N 0.652 120.827 120.200 -0.042 0.000 2.333 233 E HA -0.137 4.252 4.350 0.065 0.000 0.198 233 E C 1.767 178.337 176.600 -0.050 0.000 1.007 233 E CA 0.954 57.331 56.400 -0.037 0.000 0.845 233 E CB -0.004 29.674 29.700 -0.037 0.000 0.766 233 E HN 0.552 nan 8.360 nan 0.000 0.507 234 A N 0.692 123.468 122.820 -0.073 0.000 1.984 234 A HA 0.187 4.547 4.320 0.065 0.000 0.214 234 A C 2.267 179.783 177.584 -0.112 0.000 1.173 234 A CA 0.858 52.826 52.037 -0.115 0.000 0.673 234 A CB -0.093 18.822 19.000 -0.142 0.000 0.830 234 A HN 0.257 nan 8.150 nan 0.000 0.453 235 A N 0.325 123.098 122.820 -0.079 0.000 1.933 235 A HA -0.167 4.192 4.320 0.065 0.000 0.218 235 A C 1.842 179.401 177.584 -0.041 0.000 1.175 235 A CA 1.757 53.757 52.037 -0.062 0.000 0.628 235 A CB -0.461 18.512 19.000 -0.045 0.000 0.814 235 A HN 0.594 nan 8.150 nan 0.000 0.444 236 E N -0.254 119.928 120.200 -0.030 0.000 2.106 236 E HA -0.099 4.290 4.350 0.065 0.000 0.192 236 E C 1.923 178.531 176.600 0.013 0.000 0.984 236 E CA 0.900 57.296 56.400 -0.007 0.000 0.806 236 E CB -0.224 29.473 29.700 -0.004 0.000 0.750 236 E HN 0.610 nan 8.360 nan 0.000 0.458 237 L N 0.461 121.683 121.223 -0.002 0.000 2.017 237 L HA -0.190 4.189 4.340 0.065 0.000 0.208 237 L C 2.239 179.172 176.870 0.105 0.000 1.073 237 L CA 1.051 55.925 54.840 0.055 0.000 0.745 237 L CB -0.251 41.782 42.059 -0.042 0.000 0.894 237 L HN 0.222 nan 8.230 nan 0.000 0.432 238 L N -0.846 120.355 121.223 -0.036 0.000 2.395 238 L HA 0.048 4.427 4.340 0.065 0.000 0.218 238 L C 1.534 178.433 176.870 0.047 0.000 1.130 238 L CA 0.692 55.532 54.840 -0.000 0.000 0.826 238 L CB -0.690 41.307 42.059 -0.102 0.000 0.941 238 L HN 0.547 nan 8.230 nan 0.000 0.451 239 G N 0.445 109.262 108.800 0.028 0.000 2.136 239 G HA2 -0.256 3.743 3.960 0.065 0.000 0.242 239 G HA3 -0.256 3.743 3.960 0.065 0.000 0.242 239 G C 0.103 175.009 174.900 0.009 0.000 0.989 239 G CA 0.287 45.402 45.100 0.026 0.000 0.682 239 G HN 0.165 nan 8.290 nan 0.000 0.522 240 V N 0.063 119.973 119.914 -0.007 0.000 2.837 240 V HA 0.653 4.812 4.120 0.065 0.000 0.310 240 V C 0.702 176.786 176.094 -0.017 0.000 1.059 240 V CA -0.678 61.615 62.300 -0.013 0.000 1.004 240 V CB 1.466 33.274 31.823 -0.025 0.000 1.045 240 V HN 0.305 nan 8.190 nan 0.000 0.465 241 K N 2.290 122.682 120.400 -0.014 0.000 2.098 241 K HA 0.462 4.821 4.320 0.065 0.000 0.261 241 K C -0.856 175.733 176.600 -0.019 0.000 0.987 241 K CA -0.504 55.775 56.287 -0.014 0.000 0.916 241 K CB 1.878 34.373 32.500 -0.008 0.000 1.039 241 K HN 0.473 nan 8.250 nan 0.000 0.455 242 V N 3.819 123.722 119.914 -0.019 0.000 2.356 242 V HA -0.009 4.150 4.120 0.065 0.000 0.258 242 V C 1.171 177.256 176.094 -0.015 0.000 1.065 242 V CA 0.128 62.415 62.300 -0.021 0.000 0.935 242 V CB 0.300 32.110 31.823 -0.023 0.000 1.061 242 V HN 0.878 nan 8.190 nan 0.000 0.484 243 E N 6.340 126.531 120.200 -0.014 0.000 2.081 243 E HA -0.184 4.205 4.350 0.065 0.000 0.235 243 E C 0.147 176.743 176.600 -0.007 0.000 1.043 243 E CA 2.750 59.144 56.400 -0.009 0.000 0.924 243 E CB -0.012 29.683 29.700 -0.008 0.000 0.821 243 E HN 0.618 nan 8.360 nan 0.000 0.517 244 V N -0.396 119.514 119.914 -0.007 0.000 3.106 244 V HA 0.189 4.348 4.120 0.065 0.000 0.280 244 V C -0.449 175.641 176.094 -0.006 0.000 1.525 244 V CA -0.661 61.636 62.300 -0.005 0.000 0.999 244 V CB 1.680 33.503 31.823 -0.000 0.000 1.186 244 V HN 0.427 nan 8.190 nan 0.000 0.448 245 R N 2.560 123.056 120.500 -0.007 0.000 2.591 245 R HA -0.044 4.335 4.340 0.065 0.000 0.286 245 R C -2.190 174.103 176.300 -0.012 0.000 0.975 245 R CA 0.283 56.377 56.100 -0.010 0.000 1.089 245 R CB -0.004 30.292 30.300 -0.007 0.000 0.921 245 R HN 0.547 nan 8.270 nan 0.000 0.437 246 P HA 0.269 nan 4.420 nan 0.000 0.298 246 P C -1.486 175.782 177.300 -0.054 0.000 1.341 246 P CA -0.694 62.389 63.100 -0.028 0.000 0.988 246 P CB 1.437 33.116 31.700 -0.036 0.000 1.265 247 E N 0.652 120.817 120.200 -0.058 0.000 2.301 247 E HA 0.428 4.817 4.350 0.065 0.000 0.275 247 E C -0.752 175.688 176.600 -0.267 0.000 1.030 247 E CA -0.601 55.703 56.400 -0.160 0.000 0.852 247 E CB 0.715 30.377 29.700 -0.064 0.000 1.060 247 E HN 0.203 nan 8.360 nan 0.000 0.401 248 L N 4.101 125.034 121.223 -0.482 0.000 2.404 248 L HA 0.362 4.741 4.340 0.065 0.000 0.272 248 L C -1.974 174.508 176.870 -0.647 0.000 0.980 248 L CA -0.609 53.929 54.840 -0.503 0.000 0.836 248 L CB 0.600 42.347 42.059 -0.520 0.000 1.238 248 L HN 0.437 nan 8.230 nan 0.000 0.408 249 Y N 2.507 122.760 120.300 -0.078 0.000 2.393 249 Y HA 0.429 5.017 4.550 0.064 0.000 0.341 249 Y C 0.166 176.109 175.900 0.072 0.000 0.988 249 Y CA -0.783 57.353 58.100 0.059 0.000 1.078 249 Y CB 1.554 40.148 38.460 0.222 0.000 1.203 249 Y HN 0.515 nan 8.280 nan 0.000 0.453 250 D N 2.119 122.632 120.400 0.188 0.000 2.317 250 D HA 0.062 4.742 4.640 0.065 0.000 0.252 250 D C -1.033 175.226 176.300 -0.069 0.000 1.174 250 D CA 0.287 54.350 54.000 0.104 0.000 0.866 250 D CB 0.453 41.332 40.800 0.132 0.000 1.127 250 D HN 0.622 nan 8.370 nan 0.000 0.467 251 Y N 1.242 121.592 120.300 0.083 0.000 2.712 251 Y HA 0.039 4.629 4.550 0.067 0.000 0.250 251 Y C 1.769 177.778 175.900 0.181 0.000 1.101 251 Y CA -0.286 57.859 58.100 0.075 0.000 1.118 251 Y CB 0.407 38.976 38.460 0.182 0.000 1.203 251 Y HN 0.368 nan 8.280 nan 0.000 0.587 252 S N -1.256 114.564 115.700 0.200 0.000 2.481 252 S HA -0.125 4.384 4.470 0.065 0.000 0.231 252 S C 0.793 175.557 174.600 0.274 0.000 0.996 252 S CA 0.297 58.622 58.200 0.208 0.000 0.942 252 S CB -0.570 62.720 63.200 0.150 0.000 0.768 252 S HN 0.434 nan 8.310 nan 0.000 0.520 253 F N 1.204 121.146 119.950 -0.013 0.000 3.034 253 F HA -0.169 4.397 4.527 0.066 0.000 0.286 253 F C 1.473 177.247 175.800 -0.044 0.000 0.804 253 F CA 0.815 58.784 58.000 -0.051 0.000 1.161 253 F CB -1.465 37.482 39.000 -0.089 0.000 1.317 253 F HN 0.540 nan 8.300 nan 0.000 0.453 254 G N -0.655 108.196 108.800 0.085 0.000 3.330 254 G HA2 0.030 4.029 3.960 0.065 0.000 0.197 254 G HA3 0.030 4.029 3.960 0.065 0.000 0.197 254 G C -0.038 174.900 174.900 0.062 0.000 1.284 254 G CA 0.313 45.447 45.100 0.057 0.000 0.921 254 G HN 0.982 nan 8.290 nan 0.000 0.466 255 E N -1.213 119.033 120.200 0.077 0.000 2.409 255 E HA 0.491 4.880 4.350 0.065 0.000 0.280 255 E C -0.899 175.761 176.600 0.100 0.000 1.079 255 E CA -1.132 55.324 56.400 0.093 0.000 0.840 255 E CB 0.824 30.568 29.700 0.074 0.000 1.309 255 E HN 0.705 nan 8.360 nan 0.000 0.447 256 Y N 1.389 121.694 120.300 0.010 0.000 2.810 256 Y HA 0.262 4.851 4.550 0.064 0.000 0.332 256 Y C 1.395 177.268 175.900 -0.044 0.000 1.243 256 Y CA 2.285 60.374 58.100 -0.018 0.000 1.537 256 Y CB 0.553 39.023 38.460 0.017 0.000 1.265 256 Y HN 0.939 nan 8.280 nan 0.000 0.572 257 G N 4.069 112.459 108.800 -0.682 0.000 2.184 257 G HA2 -0.352 3.647 3.960 0.065 0.000 0.264 257 G HA3 -0.352 3.647 3.960 0.065 0.000 0.264 257 G C 0.279 174.957 174.900 -0.369 0.000 0.975 257 G CA 0.250 44.988 45.100 -0.604 0.000 0.642 257 G HN 0.741 nan 8.290 nan 0.000 0.536 258 K N 0.635 120.891 120.400 -0.241 0.000 2.349 258 K HA 0.536 4.895 4.320 0.065 0.000 0.288 258 K C 0.369 176.819 176.600 -0.250 0.000 1.058 258 K CA -0.457 55.724 56.287 -0.178 0.000 0.953 258 K CB 0.096 32.554 32.500 -0.069 0.000 0.997 258 K HN 0.252 nan 8.250 nan 0.000 0.477 259 I N 5.454 125.870 120.570 -0.257 0.000 2.310 259 I HA 0.079 4.288 4.170 0.065 0.000 0.287 259 I C 0.571 176.537 176.117 -0.252 0.000 1.073 259 I CA -0.565 60.563 61.300 -0.286 0.000 1.216 259 I CB 0.976 38.820 38.000 -0.261 0.000 1.415 259 I HN 0.688 nan 8.210 nan 0.000 0.480 260 T N 1.085 115.424 114.554 -0.357 0.000 2.897 260 T HA 0.344 4.733 4.350 0.065 0.000 0.278 260 T C 1.409 175.921 174.700 -0.313 0.000 0.981 260 T CA -0.258 61.651 62.100 -0.319 0.000 0.973 260 T CB 1.760 70.388 68.868 -0.399 0.000 1.092 260 T HN 0.568 nan 8.240 nan 0.000 0.543 261 G N -0.142 108.530 108.800 -0.214 0.000 2.470 261 G HA2 -0.098 3.901 3.960 0.065 0.000 0.220 261 G HA3 -0.098 3.901 3.960 0.065 0.000 0.220 261 G C 1.079 175.864 174.900 -0.191 0.000 1.121 261 G CA 0.510 45.514 45.100 -0.160 0.000 0.766 261 G HN 0.811 nan 8.290 nan 0.000 0.553 262 E N -0.066 119.946 120.200 -0.313 0.000 2.216 262 E HA 0.029 4.418 4.350 0.065 0.000 0.192 262 E C 2.604 178.994 176.600 -0.349 0.000 0.988 262 E CA 0.247 56.462 56.400 -0.308 0.000 0.834 262 E CB -0.059 29.358 29.700 -0.472 0.000 0.772 262 E HN 0.283 nan 8.360 nan 0.000 0.479 263 V N 1.092 120.714 119.914 -0.486 0.000 2.307 263 V HA -0.238 3.921 4.120 0.065 0.000 0.245 263 V C 2.264 178.250 176.094 -0.180 0.000 1.045 263 V CA 1.760 63.853 62.300 -0.344 0.000 1.024 263 V CB -0.821 30.765 31.823 -0.394 0.000 0.651 263 V HN 0.355 nan 8.190 nan 0.000 0.449 264 A N -0.600 122.118 122.820 -0.169 0.000 1.883 264 A HA -0.330 4.029 4.320 0.065 0.000 0.217 264 A C 2.167 179.712 177.584 -0.064 0.000 1.186 264 A CA 2.330 54.306 52.037 -0.102 0.000 0.624 264 A CB -0.605 18.340 19.000 -0.090 0.000 0.822 264 A HN 0.516 nan 8.150 nan 0.000 0.444 265 Q N -0.825 118.943 119.800 -0.055 0.000 2.084 265 Q HA -0.111 4.268 4.340 0.065 0.000 0.202 265 Q C 1.744 177.755 176.000 0.018 0.000 0.978 265 Q CA 1.589 57.385 55.803 -0.011 0.000 0.844 265 Q CB -0.437 28.305 28.738 0.008 0.000 0.898 265 Q HN 0.574 nan 8.270 nan 0.000 0.426 266 I N -0.333 120.262 120.570 0.040 0.000 2.614 266 I HA -0.153 4.056 4.170 0.065 0.000 0.258 266 I C 1.566 177.705 176.117 0.038 0.000 1.189 266 I CA 0.913 62.269 61.300 0.093 0.000 1.462 266 I CB -0.015 38.088 38.000 0.173 0.000 1.092 266 I HN 0.263 nan 8.210 nan 0.000 0.442 267 I N -0.553 120.011 120.570 -0.009 0.000 2.400 267 I HA -0.186 4.023 4.170 0.065 0.000 0.248 267 I C 2.589 178.687 176.117 -0.033 0.000 1.109 267 I CA 0.693 61.971 61.300 -0.036 0.000 1.425 267 I CB -0.340 37.629 38.000 -0.051 0.000 1.094 267 I HN 0.138 nan 8.210 nan 0.000 0.425 268 R N 1.771 122.257 120.500 -0.024 0.000 2.070 268 R HA -0.195 4.184 4.340 0.065 0.000 0.233 268 R C 2.217 178.510 176.300 -0.012 0.000 1.137 268 R CA 1.700 57.788 56.100 -0.020 0.000 0.945 268 R CB -0.102 30.189 30.300 -0.016 0.000 0.845 268 R HN 0.180 nan 8.270 nan 0.000 0.430 269 K N -0.041 120.360 120.400 0.002 0.000 1.978 269 K HA -0.136 4.223 4.320 0.065 0.000 0.214 269 K C 2.076 178.677 176.600 0.000 0.000 1.049 269 K CA 2.032 58.325 56.287 0.011 0.000 0.939 269 K CB -0.324 32.197 32.500 0.035 0.000 0.721 269 K HN 0.049 nan 8.250 nan 0.000 0.441 270 V N 0.971 120.879 119.914 -0.009 0.000 2.392 270 V HA -0.219 3.940 4.120 0.065 0.000 0.249 270 V C 2.374 178.430 176.094 -0.063 0.000 1.059 270 V CA 2.182 64.441 62.300 -0.069 0.000 1.051 270 V CB -1.156 30.546 31.823 -0.203 0.000 0.658 270 V HN 0.556 nan 8.190 nan 0.000 0.455 271 G N 0.554 109.326 108.800 -0.047 0.000 2.433 271 G HA2 -0.260 3.739 3.960 0.065 0.000 0.216 271 G HA3 -0.260 3.739 3.960 0.065 0.000 0.216 271 G C 1.652 176.540 174.900 -0.021 0.000 1.186 271 G CA 1.585 46.665 45.100 -0.034 0.000 0.779 271 G HN 0.591 nan 8.290 nan 0.000 0.543 272 T N -2.500 112.045 114.554 -0.016 0.000 3.129 272 T HA 0.286 4.675 4.350 0.065 0.000 0.251 272 T C 1.988 176.684 174.700 -0.007 0.000 1.117 272 T CA 0.264 62.359 62.100 -0.009 0.000 1.034 272 T CB 0.202 69.066 68.868 -0.007 0.000 0.968 272 T HN 0.299 nan 8.240 nan 0.000 0.526 273 R N -0.308 120.186 120.500 -0.011 0.000 2.342 273 R HA 0.295 4.674 4.340 0.065 0.000 0.204 273 R C 1.495 177.785 176.300 -0.015 0.000 0.882 273 R CA 0.109 56.204 56.100 -0.009 0.000 1.041 273 R CB 0.507 30.804 30.300 -0.006 0.000 1.188 273 R HN 0.180 nan 8.270 nan 0.000 0.598 274 E N -0.521 119.665 120.200 -0.024 0.000 2.539 274 E HA 0.164 4.553 4.350 0.065 0.000 0.215 274 E C 0.593 177.184 176.600 -0.015 0.000 0.965 274 E CA 0.483 56.866 56.400 -0.029 0.000 1.019 274 E CB 1.482 31.148 29.700 -0.056 0.000 1.059 274 E HN 0.377 nan 8.360 nan 0.000 0.496 275 G N 2.051 110.843 108.800 -0.013 0.000 2.176 275 G HA2 -0.278 3.721 3.960 0.065 0.000 0.252 275 G HA3 -0.278 3.721 3.960 0.065 0.000 0.252 275 G C 0.186 175.091 174.900 0.009 0.000 1.024 275 G CA 0.542 45.643 45.100 0.001 0.000 0.755 275 G HN 0.230 nan 8.290 nan 0.000 0.507 276 I N 0.174 120.739 120.570 -0.008 0.000 2.509 276 I HA 0.508 4.717 4.170 0.065 0.000 0.293 276 I C 0.399 176.516 176.117 -0.000 0.000 1.020 276 I CA -1.190 60.120 61.300 0.016 0.000 1.088 276 I CB 1.884 39.888 38.000 0.007 0.000 1.267 276 I HN -0.059 nan 8.210 nan 0.000 0.430 277 I N 6.567 127.176 120.570 0.064 0.000 2.359 277 I HA 0.438 4.647 4.170 0.065 0.000 0.294 277 I C -0.437 175.734 176.117 0.091 0.000 0.987 277 I CA -0.481 60.845 61.300 0.043 0.000 1.225 277 I CB 1.200 39.220 38.000 0.034 0.000 1.366 277 I HN 0.302 nan 8.210 nan 0.000 0.466 278 L N 4.858 126.075 121.223 -0.011 0.000 2.303 278 L HA 0.555 4.934 4.340 0.065 0.000 0.266 278 L C -0.475 176.408 176.870 0.022 0.000 1.011 278 L CA -1.004 53.820 54.840 -0.026 0.000 0.818 278 L CB 1.778 43.768 42.059 -0.114 0.000 1.326 278 L HN 0.587 nan 8.230 nan 0.000 0.435 279 D N 0.238 120.677 120.400 0.065 0.000 2.326 279 D HA 0.260 4.939 4.640 0.065 0.000 0.251 279 D C -2.347 173.950 176.300 -0.005 0.000 1.023 279 D CA -1.760 52.274 54.000 0.056 0.000 0.966 279 D CB 2.233 43.110 40.800 0.128 0.000 1.156 279 D HN 0.232 nan 8.370 nan 0.000 0.494 280 P HA -0.061 nan 4.420 nan 0.000 0.236 280 P C 1.209 178.333 177.300 -0.293 0.000 1.177 280 P CA 0.282 63.275 63.100 -0.177 0.000 0.773 280 P CB 0.459 32.041 31.700 -0.197 0.000 0.878 281 V N -3.313 116.404 119.914 -0.329 0.000 3.523 281 V HA 0.123 4.282 4.120 0.065 0.000 0.255 281 V C 1.255 176.977 176.094 -0.621 0.000 1.226 281 V CA 0.677 62.623 62.300 -0.591 0.000 1.092 281 V CB -0.400 30.881 31.823 -0.902 0.000 0.817 281 V HN -0.122 nan 8.190 nan 0.000 0.458 282 Y N 0.831 121.100 120.300 -0.052 0.000 3.127 282 Y HA 0.151 4.741 4.550 0.065 0.000 0.196 282 Y C 2.782 178.738 175.900 0.093 0.000 0.920 282 Y CA 1.122 59.249 58.100 0.045 0.000 1.664 282 Y CB -0.483 38.019 38.460 0.070 0.000 1.399 282 Y HN 0.156 nan 8.280 nan 0.000 0.435 283 T N -1.756 112.975 114.554 0.297 0.000 2.788 283 T HA -0.092 4.297 4.350 0.065 0.000 0.268 283 T C 2.088 176.899 174.700 0.185 0.000 1.044 283 T CA 1.328 63.591 62.100 0.271 0.000 1.139 283 T CB -1.068 67.892 68.868 0.153 0.000 0.867 283 T HN 0.440 nan 8.240 nan 0.000 0.454 284 G N 1.465 110.320 108.800 0.090 0.000 2.422 284 G HA2 -0.124 3.875 3.960 0.065 0.000 0.218 284 G HA3 -0.124 3.875 3.960 0.065 0.000 0.218 284 G C 1.737 176.691 174.900 0.092 0.000 1.146 284 G CA 0.559 45.689 45.100 0.049 0.000 0.769 284 G HN 0.531 nan 8.290 nan 0.000 0.547 285 K N 0.407 120.860 120.400 0.088 0.000 2.062 285 K HA 0.143 4.502 4.320 0.065 0.000 0.205 285 K C 2.953 179.663 176.600 0.183 0.000 1.051 285 K CA 0.817 57.192 56.287 0.148 0.000 0.941 285 K CB -0.144 32.428 32.500 0.121 0.000 0.719 285 K HN 0.250 nan 8.250 nan 0.000 0.440 286 A N 0.845 123.767 122.820 0.171 0.000 1.930 286 A HA -0.156 4.203 4.320 0.065 0.000 0.217 286 A C 1.914 179.456 177.584 -0.070 0.000 1.175 286 A CA 1.128 53.251 52.037 0.143 0.000 0.627 286 A CB -0.539 18.673 19.000 0.354 0.000 0.815 286 A HN 0.303 nan 8.150 nan 0.000 0.443 287 F N -1.404 118.335 119.950 -0.353 0.000 2.367 287 F HA -0.015 4.559 4.527 0.078 0.000 0.298 287 F C 1.972 177.544 175.800 -0.379 0.000 1.094 287 F CA 1.004 58.606 58.000 -0.662 0.000 1.409 287 F CB -0.347 38.223 39.000 -0.716 0.000 1.064 287 F HN 0.401 nan 8.300 nan 0.000 0.528 288 Y N 0.282 120.461 120.300 -0.202 0.000 2.181 288 Y HA -0.042 4.546 4.550 0.063 0.000 0.288 288 Y C 2.404 178.056 175.900 -0.413 0.000 1.146 288 Y CA 1.824 59.805 58.100 -0.198 0.000 1.164 288 Y CB -0.922 37.544 38.460 0.009 0.000 0.982 288 Y HN 0.012 nan 8.280 nan 0.000 0.515 289 G N 0.336 108.762 108.800 -0.624 0.000 2.408 289 G HA2 -0.251 3.748 3.960 0.065 0.000 0.217 289 G HA3 -0.251 3.748 3.960 0.065 0.000 0.217 289 G C 1.534 175.936 174.900 -0.830 0.000 1.150 289 G CA 0.874 45.190 45.100 -1.308 0.000 0.776 289 G HN 0.446 nan 8.290 nan 0.000 0.542 290 L N 1.017 121.850 121.223 -0.649 0.000 2.042 290 L HA -0.045 4.334 4.340 0.065 0.000 0.210 290 L C 2.798 179.309 176.870 -0.598 0.000 1.076 290 L CA 1.450 55.950 54.840 -0.566 0.000 0.749 290 L CB -0.751 40.920 42.059 -0.648 0.000 0.893 290 L HN 0.097 nan 8.230 nan 0.000 0.432 291 V N -0.018 119.454 119.914 -0.738 0.000 2.216 291 V HA -0.308 3.851 4.120 0.065 0.000 0.243 291 V C 2.424 178.236 176.094 -0.470 0.000 1.044 291 V CA 2.105 64.042 62.300 -0.605 0.000 0.995 291 V CB -0.811 30.641 31.823 -0.619 0.000 0.633 291 V HN 0.563 nan 8.190 nan 0.000 0.446 292 D N -0.458 119.612 120.400 -0.549 0.000 2.244 292 D HA -0.225 4.454 4.640 0.065 0.000 0.197 292 D C 1.802 177.948 176.300 -0.255 0.000 1.006 292 D CA 1.605 55.376 54.000 -0.381 0.000 0.888 292 D CB 0.133 40.708 40.800 -0.375 0.000 0.912 292 D HN 0.260 nan 8.370 nan 0.000 0.452 293 L N 0.214 121.251 121.223 -0.310 0.000 2.298 293 L HA 0.124 4.503 4.340 0.065 0.000 0.209 293 L C 2.488 179.238 176.870 -0.200 0.000 1.084 293 L CA 0.982 55.670 54.840 -0.254 0.000 0.816 293 L CB -0.788 41.063 42.059 -0.347 0.000 0.967 293 L HN -0.059 nan 8.230 nan 0.000 0.460 294 A N -0.574 122.114 122.820 -0.219 0.000 1.969 294 A HA -0.156 4.203 4.320 0.065 0.000 0.218 294 A C 2.422 179.930 177.584 -0.127 0.000 1.169 294 A CA 1.086 53.029 52.037 -0.158 0.000 0.635 294 A CB -0.364 18.528 19.000 -0.179 0.000 0.810 294 A HN 0.290 nan 8.150 nan 0.000 0.445 295 R N 0.180 120.590 120.500 -0.150 0.000 2.083 295 R HA -0.125 4.254 4.340 0.065 0.000 0.237 295 R C 1.166 177.416 176.300 -0.082 0.000 1.137 295 R CA 1.766 57.797 56.100 -0.114 0.000 0.951 295 R CB -0.297 29.927 30.300 -0.126 0.000 0.851 295 R HN 0.460 nan 8.270 nan 0.000 0.434 296 K N -0.004 120.344 120.400 -0.086 0.000 2.546 296 K HA 0.121 4.480 4.320 0.065 0.000 0.198 296 K C 0.893 177.461 176.600 -0.053 0.000 1.028 296 K CA 0.469 56.719 56.287 -0.062 0.000 1.150 296 K CB 0.388 32.851 32.500 -0.062 0.000 0.876 296 K HN 0.390 nan 8.250 nan 0.000 0.508 297 G N 1.903 110.669 108.800 -0.056 0.000 2.216 297 G HA2 -0.379 3.620 3.960 0.065 0.000 0.269 297 G HA3 -0.379 3.620 3.960 0.065 0.000 0.269 297 G C 0.685 175.563 174.900 -0.037 0.000 0.981 297 G CA 0.834 45.911 45.100 -0.038 0.000 0.658 297 G HN 0.560 nan 8.290 nan 0.000 0.539 298 E N -0.649 119.516 120.200 -0.058 0.000 2.501 298 E HA 0.032 4.421 4.350 0.065 0.000 0.203 298 E C 1.799 178.369 176.600 -0.050 0.000 1.072 298 E CA 0.562 56.928 56.400 -0.056 0.000 0.885 298 E CB -0.053 29.587 29.700 -0.099 0.000 0.813 298 E HN 0.620 nan 8.360 nan 0.000 0.556 299 L N -0.615 120.580 121.223 -0.048 0.000 3.122 299 L HA 0.265 4.644 4.340 0.065 0.000 0.274 299 L C 0.600 177.486 176.870 0.026 0.000 1.222 299 L CA -0.216 54.612 54.840 -0.018 0.000 1.028 299 L CB 0.863 42.888 42.059 -0.056 0.000 1.386 299 L HN 0.118 nan 8.230 nan 0.000 0.578 300 G N 0.600 109.417 108.800 0.028 0.000 2.728 300 G HA2 -0.210 3.789 3.960 0.065 0.000 0.294 300 G HA3 -0.210 3.789 3.960 0.065 0.000 0.294 300 G C 0.138 175.073 174.900 0.058 0.000 1.342 300 G CA -0.125 45.005 45.100 0.050 0.000 0.866 300 G HN 0.296 nan 8.290 nan 0.000 0.534 301 E N -0.090 120.155 120.200 0.075 0.000 2.431 301 E HA 0.114 4.503 4.350 0.065 0.000 0.200 301 E C 0.499 177.188 176.600 0.148 0.000 0.995 301 E CA 0.567 57.019 56.400 0.087 0.000 0.915 301 E CB 0.534 30.274 29.700 0.067 0.000 0.930 301 E HN 0.393 nan 8.360 nan 0.000 0.496 302 K N 1.705 122.209 120.400 0.173 0.000 2.572 302 K HA 0.407 4.766 4.320 0.065 0.000 0.244 302 K C -0.870 175.948 176.600 0.363 0.000 0.965 302 K CA -0.131 56.324 56.287 0.280 0.000 0.943 302 K CB 1.610 34.193 32.500 0.139 0.000 1.154 302 K HN -0.059 nan 8.250 nan 0.000 0.447 303 I N 2.722 123.531 120.570 0.399 0.000 2.460 303 I HA 0.416 4.625 4.170 0.065 0.000 0.298 303 I C -0.433 175.911 176.117 0.379 0.000 0.989 303 I CA -1.099 60.393 61.300 0.319 0.000 1.173 303 I CB 1.424 39.531 38.000 0.180 0.000 1.338 303 I HN 0.360 nan 8.210 nan 0.000 0.456 304 L N 5.999 127.296 121.223 0.122 0.000 2.325 304 L HA 0.503 4.882 4.340 0.065 0.000 0.281 304 L C -1.596 175.322 176.870 0.080 0.000 1.004 304 L CA -0.629 54.140 54.840 -0.119 0.000 0.823 304 L CB 1.706 43.222 42.059 -0.906 0.000 1.236 304 L HN 0.545 nan 8.230 nan 0.000 0.415 305 F N 6.667 126.644 119.950 0.045 0.000 2.402 305 F HA 0.495 5.060 4.527 0.063 0.000 0.355 305 F C -0.418 175.428 175.800 0.077 0.000 1.123 305 F CA -0.825 57.227 58.000 0.086 0.000 1.021 305 F CB 0.900 40.026 39.000 0.209 0.000 1.160 305 F HN 0.255 nan 8.300 nan 0.000 0.451 306 I N 6.677 126.922 120.570 -0.542 0.000 2.379 306 I HA 0.051 4.260 4.170 0.065 0.000 0.290 306 I C -0.035 175.610 176.117 -0.785 0.000 1.063 306 I CA -0.389 60.628 61.300 -0.472 0.000 1.351 306 I CB 0.189 38.076 38.000 -0.188 0.000 1.410 306 I HN 0.508 nan 8.210 nan 0.000 0.505 307 H N 6.472 125.184 119.070 -0.596 0.000 3.015 307 H HA 0.076 4.687 4.556 0.093 0.000 0.268 307 H C 0.869 176.086 175.328 -0.185 0.000 1.113 307 H CA -0.327 55.482 56.048 -0.398 0.000 1.479 307 H CB 0.788 30.465 29.762 -0.142 0.000 1.493 307 H HN 0.677 nan 8.280 nan 0.000 0.486 308 T N 1.597 116.241 114.554 0.150 0.000 3.144 308 T HA 0.372 4.761 4.350 0.065 0.000 0.249 308 T C 1.064 175.837 174.700 0.122 0.000 1.089 308 T CA 0.142 62.296 62.100 0.091 0.000 0.989 308 T CB -0.121 68.738 68.868 -0.014 0.000 0.992 308 T HN 0.824 nan 8.240 nan 0.000 0.540 309 G N 0.315 109.256 108.800 0.236 0.000 2.545 309 G HA2 0.330 4.329 3.960 0.065 0.000 0.216 309 G HA3 0.330 4.329 3.960 0.065 0.000 0.216 309 G C 0.468 175.508 174.900 0.233 0.000 1.314 309 G CA -0.019 45.163 45.100 0.137 0.000 0.906 309 G HN 1.578 nan 8.290 nan 0.000 0.563 310 G N -1.872 107.039 108.800 0.186 0.000 2.192 310 G HA2 0.059 4.058 3.960 0.065 0.000 0.193 310 G HA3 0.059 4.058 3.960 0.065 0.000 0.193 310 G C 1.408 176.441 174.900 0.221 0.000 0.999 310 G CA 1.103 46.324 45.100 0.203 0.000 0.659 310 G HN 2.188 nan 8.290 nan 0.000 0.503 311 I N 1.781 122.486 120.570 0.224 0.000 2.358 311 I HA -0.215 3.994 4.170 0.065 0.000 0.257 311 I C 2.422 178.734 176.117 0.325 0.000 1.123 311 I CA 2.925 64.366 61.300 0.236 0.000 1.393 311 I CB -0.147 38.001 38.000 0.246 0.000 1.073 311 I HN 0.223 nan 8.210 nan 0.000 0.437 312 S N 0.631 116.520 115.700 0.315 0.000 2.359 312 S HA -0.149 4.360 4.470 0.065 0.000 0.224 312 S C 2.031 176.859 174.600 0.381 0.000 1.035 312 S CA 1.342 59.753 58.200 0.350 0.000 1.018 312 S CB -1.215 62.116 63.200 0.218 0.000 0.876 312 S HN 0.747 nan 8.310 nan 0.000 0.448 313 G N 0.876 109.857 108.800 0.301 0.000 2.479 313 G HA2 -0.186 3.813 3.960 0.065 0.000 0.220 313 G HA3 -0.186 3.813 3.960 0.065 0.000 0.220 313 G C 1.262 176.360 174.900 0.330 0.000 1.115 313 G CA 1.451 46.752 45.100 0.335 0.000 0.757 313 G HN 0.521 nan 8.290 nan 0.000 0.560 314 T N 0.356 115.012 114.554 0.171 0.000 2.995 314 T HA 0.064 4.453 4.350 0.065 0.000 0.269 314 T C 1.782 176.420 174.700 -0.104 0.000 1.091 314 T CA 0.541 62.631 62.100 -0.017 0.000 1.128 314 T CB -0.188 68.569 68.868 -0.184 0.000 0.891 314 T HN 0.336 nan 8.240 nan 0.000 0.492 315 F N -0.055 119.958 119.950 0.106 0.000 2.317 315 F HA 0.174 4.719 4.527 0.029 0.000 0.290 315 F C 2.508 178.327 175.800 0.031 0.000 1.075 315 F CA 0.300 58.332 58.000 0.054 0.000 1.380 315 F CB -0.369 38.647 39.000 0.026 0.000 1.093 315 F HN 0.145 nan 8.300 nan 0.000 0.524 316 H N -0.523 118.603 119.070 0.094 0.000 2.422 316 H HA -0.171 4.422 4.556 0.061 0.000 0.298 316 H C 0.448 175.468 175.328 -0.513 0.000 1.098 316 H CA 1.836 57.731 56.048 -0.254 0.000 1.315 316 H CB -0.134 29.421 29.762 -0.346 0.000 1.382 316 H HN 0.318 nan 8.280 nan 0.000 0.523 317 Y N -1.832 118.601 120.300 0.222 0.000 2.707 317 Y HA 0.283 4.869 4.550 0.061 0.000 0.249 317 Y C 2.044 177.966 175.900 0.037 0.000 1.166 317 Y CA 0.142 58.308 58.100 0.111 0.000 1.184 317 Y CB 0.576 39.057 38.460 0.036 0.000 1.240 317 Y HN 0.112 nan 8.280 nan 0.000 0.547 318 G N -0.248 108.630 108.800 0.130 0.000 2.916 318 G HA2 -0.151 3.848 3.960 0.065 0.000 0.205 318 G HA3 -0.151 3.848 3.960 0.065 0.000 0.205 318 G C 0.661 175.589 174.900 0.048 0.000 1.163 318 G CA 0.850 45.983 45.100 0.054 0.000 0.821 318 G HN 0.279 nan 8.290 nan 0.000 0.515 319 D N -0.484 119.958 120.400 0.071 0.000 2.431 319 D HA 0.072 4.751 4.640 0.065 0.000 0.235 319 D C 2.272 178.600 176.300 0.046 0.000 0.980 319 D CA 0.423 54.453 54.000 0.049 0.000 0.912 319 D CB 0.119 40.947 40.800 0.048 0.000 1.056 319 D HN 0.101 nan 8.370 nan 0.000 0.494 320 K N 0.838 121.282 120.400 0.074 0.000 2.057 320 K HA -0.005 4.354 4.320 0.065 0.000 0.207 320 K C 1.873 178.477 176.600 0.007 0.000 1.049 320 K CA 0.969 57.283 56.287 0.045 0.000 0.931 320 K CB -0.505 32.035 32.500 0.066 0.000 0.714 320 K HN 0.093 nan 8.250 nan 0.000 0.440 321 L N 0.228 121.458 121.223 0.012 0.000 1.970 321 L HA -0.216 4.163 4.340 0.065 0.000 0.212 321 L C 2.392 179.251 176.870 -0.019 0.000 1.071 321 L CA 1.527 56.355 54.840 -0.021 0.000 0.751 321 L CB -0.604 41.444 42.059 -0.018 0.000 0.889 321 L HN 0.183 nan 8.230 nan 0.000 0.432 322 L N -0.072 121.148 121.223 -0.006 0.000 2.137 322 L HA -0.239 4.140 4.340 0.065 0.000 0.213 322 L C 2.358 179.224 176.870 -0.007 0.000 1.085 322 L CA 1.634 56.470 54.840 -0.006 0.000 0.760 322 L CB -0.524 41.537 42.059 0.002 0.000 0.893 322 L HN 0.458 nan 8.230 nan 0.000 0.434 323 S N -1.769 113.927 115.700 -0.006 0.000 2.660 323 S HA 0.099 4.608 4.470 0.065 0.000 0.227 323 S C 1.067 175.656 174.600 -0.019 0.000 0.948 323 S CA -0.139 58.056 58.200 -0.008 0.000 0.948 323 S CB 0.382 63.581 63.200 -0.002 0.000 0.779 323 S HN 0.207 nan 8.310 nan 0.000 0.487 324 L N 0.087 121.294 121.223 -0.027 0.000 2.948 324 L HA 0.526 4.905 4.340 0.065 0.000 0.259 324 L C 0.404 177.253 176.870 -0.034 0.000 1.136 324 L CA 0.347 55.164 54.840 -0.039 0.000 0.959 324 L CB -0.104 41.917 42.059 -0.063 0.000 1.370 324 L HN 0.322 nan 8.230 nan 0.000 0.552 325 L N 0.000 121.207 121.223 -0.027 0.000 2.949 325 L HA 0.000 4.379 4.340 0.065 0.000 0.249 325 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 325 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 325 L HN 0.000 nan 8.230 nan 0.000 0.502