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 3lxe_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYDDKNGPE QWSKLYPIAN GNNQSPVDIK TSETKHDTSL KPISVSYNPA DATA SEQUENCE TAKEIINVGH SFHVNFEDND NRSVLKGGPF SDSYRLFQFH FHWGSTNEHG DATA SEQUENCE SEHTVDGVKY SAELHVAHWN SAKYSSLAEA ASKADGLAVI GVLMKVGEAN DATA SEQUENCE PKLQKVLDAL QAIKTKGKRA PFTNFDPSTL LPSSLDFWTY PGSLTHPPLY DATA SEQUENCE ESVTWIICKE SISVSSEQLA QFRSLLSNVE GDNAVPMQHN NRPTQPLKGR DATA SEQUENCE TVRASF 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 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.529 176.519 0.017 0.000 1.175 5 W CA 0.000 57.325 57.345 -0.033 0.000 1.226 5 W CB 0.000 29.228 29.460 -0.386 0.000 1.126 6 G N 0.169 109.244 108.800 0.458 0.000 2.726 6 G HA2 0.522 4.482 3.960 -0.001 0.000 0.198 6 G HA3 0.522 4.482 3.960 -0.001 0.000 0.198 6 G C -1.828 173.057 174.900 -0.026 0.000 1.195 6 G CA -0.384 44.909 45.100 0.321 0.000 0.951 6 G HN 0.490 nan 8.290 nan 0.000 0.532 7 Y N 0.794 121.214 120.300 0.200 0.000 2.672 7 Y HA 0.350 4.899 4.550 -0.001 0.000 0.252 7 Y C 0.466 176.400 175.900 0.055 0.000 1.132 7 Y CA -0.918 57.222 58.100 0.067 0.000 1.228 7 Y CB 0.787 39.222 38.460 -0.043 0.000 1.310 7 Y HN 0.186 nan 8.280 nan 0.000 0.549 8 D N 1.617 122.120 120.400 0.172 0.000 2.360 8 D HA -0.069 4.571 4.640 -0.001 0.000 0.242 8 D C 1.043 177.403 176.300 0.101 0.000 1.184 8 D CA 0.696 54.784 54.000 0.146 0.000 0.930 8 D CB 0.850 41.725 40.800 0.125 0.000 1.161 8 D HN 0.350 nan 8.370 nan 0.000 0.447 9 D N 0.908 121.364 120.400 0.092 0.000 2.133 9 D HA -0.246 4.394 4.640 -0.001 0.000 0.195 9 D C 1.357 177.672 176.300 0.024 0.000 0.997 9 D CA 1.434 55.463 54.000 0.049 0.000 0.840 9 D CB -0.030 40.798 40.800 0.047 0.000 0.947 9 D HN 0.290 nan 8.370 nan 0.000 0.452 10 K N 0.336 120.760 120.400 0.040 0.000 2.243 10 K HA -0.040 4.280 4.320 -0.001 0.000 0.201 10 K C 1.021 177.648 176.600 0.046 0.000 1.051 10 K CA 0.903 57.211 56.287 0.036 0.000 0.970 10 K CB 0.173 32.698 32.500 0.041 0.000 0.755 10 K HN 0.190 nan 8.250 nan 0.000 0.465 11 N N -0.780 117.960 118.700 0.068 0.000 2.291 11 N HA 0.067 4.806 4.740 -0.001 0.000 0.244 11 N C 0.176 175.749 175.510 0.106 0.000 1.216 11 N CA -0.319 52.805 53.050 0.124 0.000 0.879 11 N CB 0.467 39.051 38.487 0.162 0.000 1.167 11 N HN 0.020 nan 8.380 nan 0.000 0.515 12 G N 1.258 110.010 108.800 -0.079 0.000 2.588 12 G HA2 0.275 4.235 3.960 -0.001 0.000 0.278 12 G HA3 0.275 4.235 3.960 -0.001 0.000 0.278 12 G C -1.492 172.770 174.900 -1.063 0.000 1.307 12 G CA -1.129 43.751 45.100 -0.368 0.000 1.016 12 G HN -0.051 nan 8.290 nan 0.000 0.503 13 P HA -0.124 nan 4.420 nan 0.000 0.217 13 P C 1.425 178.220 177.300 -0.842 0.000 1.151 13 P CA 1.274 63.217 63.100 -1.929 0.000 0.849 13 P CB 0.241 31.260 31.700 -1.136 0.000 0.787 14 E N -1.212 118.694 120.200 -0.490 0.000 2.347 14 E HA -0.117 4.233 4.350 -0.001 0.000 0.196 14 E C 1.607 178.121 176.600 -0.142 0.000 1.008 14 E CA 0.888 57.147 56.400 -0.235 0.000 0.852 14 E CB -0.464 29.140 29.700 -0.159 0.000 0.783 14 E HN 0.327 nan 8.360 nan 0.000 0.505 15 Q N -1.657 118.047 119.800 -0.161 0.000 2.247 15 Q HA 0.046 4.385 4.340 -0.001 0.000 0.211 15 Q C 0.967 177.074 176.000 0.178 0.000 0.861 15 Q CA -0.039 55.767 55.803 0.004 0.000 0.949 15 Q CB 0.104 28.854 28.738 0.020 0.000 1.115 15 Q HN 0.370 nan 8.270 nan 0.000 0.507 16 W N 1.986 123.292 121.300 0.011 0.000 2.402 16 W HA -0.094 4.565 4.660 -0.000 0.000 0.286 16 W C 2.292 178.895 176.519 0.141 0.000 1.221 16 W CA 1.373 58.761 57.345 0.072 0.000 1.257 16 W CB -1.108 28.313 29.460 -0.066 0.000 1.120 16 W HN 0.219 nan 8.180 nan 0.000 0.551 17 S N 0.214 116.083 115.700 0.282 0.000 2.440 17 S HA -0.210 4.259 4.470 -0.001 0.000 0.238 17 S C 1.654 176.325 174.600 0.119 0.000 1.010 17 S CA 1.309 59.618 58.200 0.181 0.000 0.972 17 S CB -0.487 62.777 63.200 0.107 0.000 0.774 17 S HN 0.312 nan 8.310 nan 0.000 0.501 18 K N 0.367 120.832 120.400 0.110 0.000 2.032 18 K HA 0.010 4.330 4.320 -0.001 0.000 0.209 18 K C 1.960 178.539 176.600 -0.035 0.000 1.048 18 K CA 1.537 57.849 56.287 0.041 0.000 0.927 18 K CB -0.301 32.228 32.500 0.048 0.000 0.712 18 K HN 0.334 nan 8.250 nan 0.000 0.441 19 L N -0.545 120.615 121.223 -0.105 0.000 2.513 19 L HA 0.098 4.438 4.340 -0.001 0.000 0.222 19 L C -0.394 176.075 176.870 -0.667 0.000 1.096 19 L CA 0.680 55.265 54.840 -0.425 0.000 0.857 19 L CB 0.527 42.214 42.059 -0.621 0.000 1.026 19 L HN 0.033 nan 8.230 nan 0.000 0.469 20 Y N -0.815 119.498 120.300 0.021 0.000 2.749 20 Y HA 0.423 4.972 4.550 -0.001 0.000 0.343 20 Y C -1.857 174.059 175.900 0.028 0.000 1.015 20 Y CA -2.374 55.725 58.100 -0.000 0.000 1.270 20 Y CB 0.494 38.912 38.460 -0.071 0.000 1.097 20 Y HN -0.047 nan 8.280 nan 0.000 0.571 21 P HA -0.196 nan 4.420 nan 0.000 0.219 21 P C 1.688 179.050 177.300 0.102 0.000 1.146 21 P CA 1.134 64.287 63.100 0.087 0.000 0.808 21 P CB 0.346 32.078 31.700 0.053 0.000 0.779 22 I N -0.450 120.195 120.570 0.124 0.000 2.850 22 I HA -0.145 4.025 4.170 -0.001 0.000 0.266 22 I C 1.812 177.994 176.117 0.109 0.000 1.257 22 I CA 0.487 61.856 61.300 0.116 0.000 1.465 22 I CB -0.912 37.170 38.000 0.137 0.000 1.091 22 I HN -0.154 nan 8.210 nan 0.000 0.467 23 A N -0.148 122.747 122.820 0.125 0.000 2.070 23 A HA -0.161 4.159 4.320 -0.001 0.000 0.220 23 A C 1.814 179.455 177.584 0.095 0.000 1.159 23 A CA 1.768 53.881 52.037 0.126 0.000 0.656 23 A CB -0.911 18.199 19.000 0.182 0.000 0.800 23 A HN 0.645 nan 8.150 nan 0.000 0.453 24 N N -0.638 118.110 118.700 0.081 0.000 2.238 24 N HA 0.267 5.007 4.740 -0.001 0.000 0.222 24 N C 0.831 176.375 175.510 0.057 0.000 1.133 24 N CA -0.008 53.077 53.050 0.058 0.000 0.854 24 N CB 0.565 39.080 38.487 0.048 0.000 1.041 24 N HN 0.424 nan 8.380 nan 0.000 0.510 25 G N 0.304 109.146 108.800 0.070 0.000 2.631 25 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.271 25 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.271 25 G C 0.688 175.628 174.900 0.068 0.000 1.302 25 G CA -0.310 44.833 45.100 0.071 0.000 1.002 25 G HN 0.215 nan 8.290 nan 0.000 0.519 26 N N 0.122 118.864 118.700 0.071 0.000 2.280 26 N HA 0.017 4.756 4.740 -0.001 0.000 0.192 26 N C 0.224 175.791 175.510 0.095 0.000 1.109 26 N CA 0.126 53.218 53.050 0.070 0.000 0.855 26 N CB 0.440 38.963 38.487 0.061 0.000 0.974 26 N HN 0.406 nan 8.380 nan 0.000 0.482 27 N N 0.935 119.705 118.700 0.117 0.000 2.571 27 N HA 0.093 4.833 4.740 -0.001 0.000 0.298 27 N C -0.561 175.061 175.510 0.188 0.000 1.671 27 N CA -0.131 53.017 53.050 0.162 0.000 0.900 27 N CB 1.070 39.651 38.487 0.157 0.000 1.365 27 N HN 0.051 nan 8.380 nan 0.000 0.493 28 Q N 0.585 120.476 119.800 0.153 0.000 2.260 28 Q HA 0.428 4.767 4.340 -0.001 0.000 0.242 28 Q C -0.089 176.004 176.000 0.155 0.000 0.932 28 Q CA 0.127 56.017 55.803 0.144 0.000 0.891 28 Q CB 1.807 30.602 28.738 0.094 0.000 1.222 28 Q HN 0.073 nan 8.270 nan 0.000 0.453 29 S N 1.763 117.543 115.700 0.133 0.000 2.599 29 S HA 0.657 5.127 4.470 -0.001 0.000 0.287 29 S C -2.417 172.129 174.600 -0.090 0.000 1.105 29 S CA -1.119 57.091 58.200 0.016 0.000 0.899 29 S CB 2.215 65.447 63.200 0.054 0.000 1.100 29 S HN 0.446 nan 8.310 nan 0.000 0.482 30 P HA 0.501 nan 4.420 nan 0.000 0.282 30 P C -0.905 176.123 177.300 -0.454 0.000 1.287 30 P CA -0.428 62.243 63.100 -0.715 0.000 0.792 30 P CB 0.666 31.782 31.700 -0.974 0.000 1.163 31 V N -3.943 115.654 119.914 -0.528 0.000 3.160 31 V HA 0.591 4.711 4.120 -0.001 0.000 0.310 31 V C -0.993 174.940 176.094 -0.268 0.000 1.181 31 V CA -1.065 61.029 62.300 -0.343 0.000 1.047 31 V CB 1.580 33.141 31.823 -0.437 0.000 1.068 31 V HN 0.431 nan 8.190 nan 0.000 0.441 32 D N 0.993 121.265 120.400 -0.214 0.000 2.280 32 D HA 0.454 5.093 4.640 -0.001 0.000 0.243 32 D C -0.347 175.819 176.300 -0.223 0.000 1.129 32 D CA -0.244 53.655 54.000 -0.168 0.000 0.848 32 D CB 0.914 41.638 40.800 -0.127 0.000 1.107 32 D HN 0.669 nan 8.370 nan 0.000 0.471 33 I N 4.164 124.575 120.570 -0.264 0.000 2.337 33 I HA 0.153 4.323 4.170 -0.001 0.000 0.291 33 I C 0.422 176.344 176.117 -0.325 0.000 1.046 33 I CA -0.454 60.607 61.300 -0.398 0.000 1.324 33 I CB 0.741 38.315 38.000 -0.710 0.000 1.409 33 I HN 0.180 nan 8.210 nan 0.000 0.494 34 K N 4.865 125.116 120.400 -0.247 0.000 2.268 34 K HA 0.182 4.502 4.320 -0.001 0.000 0.276 34 K C 1.235 177.753 176.600 -0.138 0.000 1.080 34 K CA -0.250 55.944 56.287 -0.155 0.000 0.910 34 K CB 1.194 33.629 32.500 -0.107 0.000 1.163 34 K HN 0.674 nan 8.250 nan 0.000 0.465 35 T N -1.816 112.684 114.554 -0.091 0.000 2.803 35 T HA -0.209 4.140 4.350 -0.001 0.000 0.269 35 T C 1.915 176.625 174.700 0.017 0.000 1.052 35 T CA 1.727 63.831 62.100 0.008 0.000 1.136 35 T CB -0.183 68.762 68.868 0.128 0.000 0.864 35 T HN 0.479 nan 8.240 nan 0.000 0.467 36 S N 1.558 117.257 115.700 -0.002 0.000 2.481 36 S HA -0.001 4.469 4.470 -0.001 0.000 0.231 36 S C 1.619 176.212 174.600 -0.012 0.000 0.996 36 S CA 0.522 58.721 58.200 -0.001 0.000 0.942 36 S CB -0.352 62.846 63.200 -0.004 0.000 0.768 36 S HN 0.723 nan 8.310 nan 0.000 0.520 37 E N 1.693 121.876 120.200 -0.028 0.000 2.498 37 E HA 0.095 4.444 4.350 -0.001 0.000 0.203 37 E C 0.073 176.656 176.600 -0.028 0.000 1.013 37 E CA 0.131 56.512 56.400 -0.031 0.000 0.927 37 E CB 0.636 30.309 29.700 -0.045 0.000 1.012 37 E HN 0.718 nan 8.360 nan 0.000 0.482 38 T N -0.323 114.218 114.554 -0.022 0.000 2.904 38 T HA 0.296 4.645 4.350 -0.001 0.000 0.290 38 T C 0.067 174.773 174.700 0.010 0.000 1.018 38 T CA -0.597 61.504 62.100 0.002 0.000 1.075 38 T CB 1.566 70.467 68.868 0.055 0.000 0.986 38 T HN -0.166 nan 8.240 nan 0.000 0.523 39 K N 1.661 122.070 120.400 0.015 0.000 2.339 39 K HA 0.214 4.534 4.320 -0.001 0.000 0.264 39 K C -0.664 175.930 176.600 -0.010 0.000 0.986 39 K CA -0.779 55.513 56.287 0.007 0.000 0.866 39 K CB 0.925 33.426 32.500 0.002 0.000 1.103 39 K HN 0.788 nan 8.250 nan 0.000 0.441 40 H N 2.156 121.164 119.070 -0.104 0.000 2.975 40 H HA -0.006 4.550 4.556 -0.001 0.000 0.303 40 H C -0.778 174.490 175.328 -0.100 0.000 1.023 40 H CA 0.451 56.410 56.048 -0.148 0.000 1.473 40 H CB 0.392 30.063 29.762 -0.153 0.000 1.498 40 H HN 0.397 nan 8.280 nan 0.000 0.549 41 D N 3.440 123.491 120.400 -0.581 0.000 2.349 41 D HA 0.046 4.685 4.640 -0.001 0.000 0.232 41 D C 0.817 176.765 176.300 -0.587 0.000 1.071 41 D CA -0.276 53.465 54.000 -0.431 0.000 0.832 41 D CB 1.620 42.283 40.800 -0.228 0.000 1.086 41 D HN 0.736 nan 8.370 nan 0.000 0.504 42 T N 1.364 115.667 114.554 -0.419 0.000 3.035 42 T HA -0.120 4.230 4.350 -0.001 0.000 0.268 42 T C 1.728 176.347 174.700 -0.135 0.000 1.109 42 T CA 1.758 63.710 62.100 -0.247 0.000 1.119 42 T CB 0.112 68.934 68.868 -0.077 0.000 0.900 42 T HN 0.436 nan 8.240 nan 0.000 0.503 43 S N 0.385 116.011 115.700 -0.122 0.000 2.489 43 S HA 0.209 4.679 4.470 -0.001 0.000 0.228 43 S C 0.778 175.346 174.600 -0.054 0.000 0.995 43 S CA -0.147 58.013 58.200 -0.067 0.000 0.934 43 S CB -0.629 62.541 63.200 -0.051 0.000 0.771 43 S HN 0.493 nan 8.310 nan 0.000 0.522 44 L N 2.575 123.748 121.223 -0.084 0.000 2.534 44 L HA 0.179 4.518 4.340 -0.001 0.000 0.271 44 L C 0.471 177.358 176.870 0.029 0.000 1.178 44 L CA 0.055 54.881 54.840 -0.022 0.000 0.907 44 L CB 0.267 42.277 42.059 -0.081 0.000 1.164 44 L HN 0.209 nan 8.230 nan 0.000 0.482 45 K N 4.509 124.954 120.400 0.074 0.000 2.098 45 K HA 0.412 4.732 4.320 -0.001 0.000 0.244 45 K C -2.293 174.398 176.600 0.152 0.000 1.014 45 K CA -1.736 54.597 56.287 0.077 0.000 0.917 45 K CB 0.352 32.880 32.500 0.047 0.000 1.072 45 K HN 0.262 nan 8.250 nan 0.000 0.477 46 P HA 0.020 nan 4.420 nan 0.000 0.269 46 P C -0.534 176.810 177.300 0.074 0.000 1.209 46 P CA -0.115 63.063 63.100 0.131 0.000 0.776 46 P CB 0.394 32.129 31.700 0.060 0.000 0.876 47 I N 1.680 122.273 120.570 0.038 0.000 2.496 47 I HA 0.093 4.262 4.170 -0.001 0.000 0.285 47 I C 0.735 176.798 176.117 -0.089 0.000 1.080 47 I CA 0.609 61.838 61.300 -0.118 0.000 1.404 47 I CB 0.287 38.139 38.000 -0.246 0.000 1.403 47 I HN 0.262 nan 8.210 nan 0.000 0.539 48 S N 7.299 122.938 115.700 -0.101 0.000 2.707 48 S HA 0.616 5.085 4.470 -0.001 0.000 0.312 48 S C -0.730 173.769 174.600 -0.169 0.000 1.116 48 S CA -0.592 57.541 58.200 -0.111 0.000 1.078 48 S CB 0.697 63.855 63.200 -0.071 0.000 0.997 48 S HN 0.408 nan 8.310 nan 0.000 0.477 49 V N 2.459 122.221 119.914 -0.252 0.000 2.555 49 V HA 0.930 5.049 4.120 -0.001 0.000 0.302 49 V C -0.165 175.638 176.094 -0.484 0.000 1.038 49 V CA -0.571 61.460 62.300 -0.448 0.000 0.887 49 V CB 1.532 32.935 31.823 -0.699 0.000 0.991 49 V HN 0.776 nan 8.190 nan 0.000 0.434 50 S N 4.091 119.514 115.700 -0.461 0.000 2.620 50 S HA 0.582 5.052 4.470 -0.001 0.000 0.244 50 S C -1.204 173.352 174.600 -0.072 0.000 1.192 50 S CA -0.458 57.588 58.200 -0.257 0.000 1.148 50 S CB 0.204 63.336 63.200 -0.113 0.000 1.106 50 S HN 0.767 nan 8.310 nan 0.000 0.474 51 Y N 2.730 122.997 120.300 -0.055 0.000 2.387 51 Y HA 0.483 5.033 4.550 -0.001 0.000 0.336 51 Y C 0.682 176.571 175.900 -0.019 0.000 1.067 51 Y CA -1.326 56.740 58.100 -0.058 0.000 1.114 51 Y CB 1.120 39.516 38.460 -0.107 0.000 1.208 51 Y HN 0.488 nan 8.280 nan 0.000 0.458 52 N N 4.916 123.729 118.700 0.188 0.000 2.437 52 N HA 0.165 4.905 4.740 -0.001 0.000 0.259 52 N C -1.910 173.709 175.510 0.182 0.000 0.983 52 N CA -2.427 50.707 53.050 0.139 0.000 0.937 52 N CB 1.655 40.211 38.487 0.115 0.000 1.122 52 N HN 0.332 nan 8.380 nan 0.000 0.499 53 P HA -0.142 nan 4.420 nan 0.000 0.220 53 P C 0.761 178.185 177.300 0.207 0.000 1.144 53 P CA 0.902 64.117 63.100 0.191 0.000 0.800 53 P CB 0.255 32.020 31.700 0.109 0.000 0.772 54 A N 0.288 123.203 122.820 0.158 0.000 2.121 54 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 54 A C 2.132 179.819 177.584 0.171 0.000 1.154 54 A CA 1.866 53.984 52.037 0.135 0.000 0.679 54 A CB -1.628 17.431 19.000 0.098 0.000 0.795 54 A HN 0.394 nan 8.150 nan 0.000 0.458 55 T N -2.312 112.393 114.554 0.250 0.000 3.085 55 T HA 0.419 4.769 4.350 -0.001 0.000 0.263 55 T C 0.901 175.824 174.700 0.371 0.000 1.127 55 T CA 0.412 62.700 62.100 0.313 0.000 1.103 55 T CB -0.538 68.538 68.868 0.346 0.000 0.921 55 T HN 0.624 nan 8.240 nan 0.000 0.510 56 A N 1.212 124.220 122.820 0.313 0.000 2.520 56 A HA 0.391 4.711 4.320 -0.001 0.000 0.245 56 A C 1.258 178.802 177.584 -0.067 0.000 1.072 56 A CA -0.082 51.876 52.037 -0.131 0.000 0.761 56 A CB 0.256 19.327 19.000 0.118 0.000 1.004 56 A HN 0.512 nan 8.150 nan 0.000 0.499 57 K N 1.086 121.385 120.400 -0.168 0.000 2.313 57 K HA 0.156 4.475 4.320 -0.001 0.000 0.215 57 K C 0.412 177.013 176.600 0.000 0.000 1.109 57 K CA 1.017 57.284 56.287 -0.034 0.000 0.895 57 K CB 0.207 32.706 32.500 -0.003 0.000 1.234 57 K HN 0.947 nan 8.250 nan 0.000 0.463 58 E N -0.269 119.911 120.200 -0.034 0.000 2.437 58 E HA 0.292 4.642 4.350 -0.001 0.000 0.280 58 E C -1.570 174.972 176.600 -0.097 0.000 1.044 58 E CA -0.902 55.501 56.400 0.005 0.000 0.826 58 E CB 1.428 31.130 29.700 0.003 0.000 1.358 58 E HN 0.142 nan 8.360 nan 0.000 0.459 59 I N 1.532 122.043 120.570 -0.098 0.000 2.509 59 I HA 0.543 4.713 4.170 -0.001 0.000 0.293 59 I C -1.466 174.562 176.117 -0.149 0.000 1.020 59 I CA -1.066 60.107 61.300 -0.211 0.000 1.088 59 I CB 1.130 38.941 38.000 -0.314 0.000 1.267 59 I HN 0.543 nan 8.210 nan 0.000 0.430 60 I N 6.500 126.947 120.570 -0.204 0.000 2.582 60 I HA 0.325 4.495 4.170 -0.001 0.000 0.292 60 I C -0.678 175.309 176.117 -0.217 0.000 1.066 60 I CA -0.810 60.355 61.300 -0.225 0.000 1.053 60 I CB 1.971 39.791 38.000 -0.301 0.000 1.241 60 I HN 0.504 nan 8.210 nan 0.000 0.421 61 N N 5.267 123.893 118.700 -0.123 0.000 2.420 61 N HA 0.169 4.909 4.740 -0.001 0.000 0.249 61 N C 0.116 175.570 175.510 -0.093 0.000 1.033 61 N CA -0.259 52.752 53.050 -0.065 0.000 0.944 61 N CB 1.687 40.155 38.487 -0.030 0.000 1.113 61 N HN 0.521 nan 8.380 nan 0.000 0.502 62 V N 1.786 121.610 119.914 -0.150 0.000 3.249 62 V HA 0.450 4.570 4.120 -0.001 0.000 0.338 62 V C 1.362 177.433 176.094 -0.038 0.000 1.363 62 V CA 0.330 62.564 62.300 -0.109 0.000 1.205 62 V CB -0.414 31.318 31.823 -0.152 0.000 1.164 62 V HN 0.743 nan 8.190 nan 0.000 0.458 63 G N 2.153 110.950 108.800 -0.005 0.000 3.329 63 G HA2 -0.401 3.559 3.960 -0.001 0.000 0.220 63 G HA3 -0.401 3.559 3.960 -0.001 0.000 0.220 63 G C 1.086 176.062 174.900 0.126 0.000 1.358 63 G CA 0.888 46.045 45.100 0.095 0.000 0.856 63 G HN 0.957 nan 8.290 nan 0.000 0.551 64 H N 0.498 119.667 119.070 0.165 0.000 2.562 64 H HA 0.603 5.158 4.556 -0.001 0.000 0.267 64 H C 1.203 176.504 175.328 -0.044 0.000 0.959 64 H CA 1.783 57.920 56.048 0.149 0.000 1.204 64 H CB 0.373 30.355 29.762 0.368 0.000 1.430 64 H HN 0.845 nan 8.280 nan 0.000 0.545 65 S N -0.412 114.984 115.700 -0.506 0.000 2.815 65 S HA 0.518 4.987 4.470 -0.001 0.000 0.296 65 S C -1.967 172.557 174.600 -0.126 0.000 1.224 65 S CA -0.405 57.603 58.200 -0.320 0.000 0.938 65 S CB 0.581 63.440 63.200 -0.569 0.000 1.285 65 S HN 0.332 nan 8.310 nan 0.000 0.549 66 F N 0.629 120.486 119.950 -0.154 0.000 2.645 66 F HA 0.922 5.449 4.527 -0.001 0.000 0.310 66 F C -1.021 174.693 175.800 -0.143 0.000 1.102 66 F CA -0.751 57.127 58.000 -0.203 0.000 0.952 66 F CB 0.936 39.881 39.000 -0.091 0.000 1.326 66 F HN 0.870 nan 8.300 nan 0.000 0.456 67 H N -0.660 118.367 119.070 -0.072 0.000 3.037 67 H HA 0.766 5.322 4.556 -0.001 0.000 0.355 67 H C -2.218 172.951 175.328 -0.265 0.000 1.263 67 H CA -1.494 54.400 56.048 -0.256 0.000 1.129 67 H CB 1.290 30.907 29.762 -0.242 0.000 1.861 67 H HN 0.627 nan 8.280 nan 0.000 0.546 68 V N 2.746 122.426 119.914 -0.390 0.000 2.370 68 V HA 0.304 4.424 4.120 -0.001 0.000 0.283 68 V C -0.352 175.516 176.094 -0.377 0.000 1.023 68 V CA -0.771 61.144 62.300 -0.641 0.000 0.857 68 V CB 0.928 31.906 31.823 -1.408 0.000 0.985 68 V HN 0.739 nan 8.190 nan 0.000 0.443 69 N N 3.483 122.052 118.700 -0.218 0.000 2.492 69 N HA 0.638 5.378 4.740 -0.001 0.000 0.289 69 N C -0.972 174.412 175.510 -0.210 0.000 1.133 69 N CA -0.240 52.788 53.050 -0.036 0.000 0.961 69 N CB 1.810 40.353 38.487 0.094 0.000 1.186 69 N HN 0.434 nan 8.380 nan 0.000 0.493 70 F N -0.043 119.965 119.950 0.096 0.000 2.546 70 F HA 0.294 4.821 4.527 -0.001 0.000 0.320 70 F C 0.759 176.645 175.800 0.144 0.000 1.076 70 F CA -0.907 57.163 58.000 0.116 0.000 0.928 70 F CB 1.484 40.528 39.000 0.073 0.000 1.189 70 F HN 0.192 nan 8.300 nan 0.000 0.465 71 E N 1.548 121.923 120.200 0.291 0.000 2.376 71 E HA 0.060 4.410 4.350 -0.001 0.000 0.266 71 E C -0.679 176.073 176.600 0.252 0.000 1.009 71 E CA 0.180 56.714 56.400 0.223 0.000 0.902 71 E CB 0.426 30.226 29.700 0.167 0.000 0.972 71 E HN 0.464 nan 8.360 nan 0.000 0.439 72 D N 1.796 122.353 120.400 0.261 0.000 2.891 72 D HA -0.016 4.623 4.640 -0.001 0.000 0.332 72 D C 0.122 176.588 176.300 0.276 0.000 1.369 72 D CA -0.349 53.825 54.000 0.290 0.000 0.827 72 D CB -0.576 40.530 40.800 0.510 0.000 1.141 72 D HN 0.446 nan 8.370 nan 0.000 0.464 73 N N 0.191 119.002 118.700 0.185 0.000 2.424 73 N HA 0.005 4.745 4.740 -0.001 0.000 0.178 73 N C -0.241 175.335 175.510 0.110 0.000 1.060 73 N CA 0.322 53.465 53.050 0.154 0.000 0.901 73 N CB 0.191 38.745 38.487 0.113 0.000 0.979 73 N HN 0.273 nan 8.380 nan 0.000 0.451 74 D N -2.182 118.263 120.400 0.075 0.000 2.752 74 D HA 0.215 4.855 4.640 -0.001 0.000 0.313 74 D C -0.951 175.339 176.300 -0.016 0.000 1.225 74 D CA -0.934 53.082 54.000 0.026 0.000 0.976 74 D CB 0.026 40.846 40.800 0.033 0.000 1.443 74 D HN -0.194 nan 8.370 nan 0.000 0.515 75 N N -0.249 118.431 118.700 -0.033 0.000 2.575 75 N HA 0.169 4.908 4.740 -0.001 0.000 0.275 75 N C 0.489 175.995 175.510 -0.007 0.000 1.202 75 N CA -0.018 53.002 53.050 -0.050 0.000 0.945 75 N CB 0.279 38.724 38.487 -0.070 0.000 1.247 75 N HN 0.297 nan 8.380 nan 0.000 0.510 76 R N -0.264 120.249 120.500 0.022 0.000 2.115 76 R HA 0.109 4.449 4.340 -0.001 0.000 0.226 76 R C -0.037 176.305 176.300 0.070 0.000 1.100 76 R CA 0.750 56.878 56.100 0.047 0.000 0.980 76 R CB 0.277 30.617 30.300 0.068 0.000 0.875 76 R HN -0.034 nan 8.270 nan 0.000 0.445 77 S N 0.647 116.390 115.700 0.072 0.000 2.733 77 S HA 0.373 4.842 4.470 -0.001 0.000 0.307 77 S C -0.589 174.098 174.600 0.146 0.000 1.127 77 S CA -0.790 57.497 58.200 0.145 0.000 1.097 77 S CB 1.722 64.936 63.200 0.023 0.000 1.003 77 S HN 0.129 nan 8.310 nan 0.000 0.477 78 V N 1.286 121.323 119.914 0.205 0.000 3.160 78 V HA 0.875 4.994 4.120 -0.001 0.000 0.310 78 V C -1.366 174.809 176.094 0.136 0.000 1.181 78 V CA -1.176 61.206 62.300 0.136 0.000 1.047 78 V CB 1.881 33.703 31.823 -0.001 0.000 1.068 78 V HN 0.583 nan 8.190 nan 0.000 0.441 79 L N 1.560 122.791 121.223 0.013 0.000 2.362 79 L HA 0.862 5.202 4.340 -0.001 0.000 0.275 79 L C -0.476 176.331 176.870 -0.105 0.000 0.998 79 L CA -0.069 54.680 54.840 -0.151 0.000 0.820 79 L CB 1.517 43.239 42.059 -0.561 0.000 1.270 79 L HN 0.971 nan 8.230 nan 0.000 0.415 80 K N 2.909 123.269 120.400 -0.066 0.000 2.430 80 K HA 0.890 5.210 4.320 -0.001 0.000 0.268 80 K C -0.356 176.273 176.600 0.049 0.000 1.043 80 K CA -0.682 55.619 56.287 0.023 0.000 0.899 80 K CB 1.801 34.302 32.500 0.002 0.000 1.472 80 K HN 0.966 nan 8.250 nan 0.000 0.451 81 G N -0.144 108.710 108.800 0.091 0.000 2.542 81 G HA2 0.098 4.058 3.960 -0.001 0.000 0.235 81 G HA3 0.098 4.058 3.960 -0.001 0.000 0.235 81 G C 0.461 175.378 174.900 0.029 0.000 1.286 81 G CA 0.015 45.147 45.100 0.053 0.000 0.904 81 G HN 1.319 nan 8.290 nan 0.000 0.577 82 G N -0.530 108.259 108.800 -0.018 0.000 2.611 82 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.301 82 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.301 82 G C -0.399 174.428 174.900 -0.121 0.000 1.233 82 G CA 1.791 46.848 45.100 -0.072 0.000 0.993 82 G HN 1.591 nan 8.290 nan 0.000 0.553 83 P HA 0.288 nan 4.420 nan 0.000 0.261 83 P C 0.071 177.147 177.300 -0.372 0.000 1.268 83 P CA 0.077 62.951 63.100 -0.377 0.000 0.833 83 P CB -0.027 31.424 31.700 -0.415 0.000 1.231 84 F N -0.166 119.783 119.950 -0.002 0.000 2.379 84 F HA 0.277 4.804 4.527 -0.000 0.000 0.332 84 F C 1.787 177.620 175.800 0.055 0.000 1.096 84 F CA -0.462 57.567 58.000 0.048 0.000 1.105 84 F CB 1.104 40.144 39.000 0.066 0.000 1.189 84 F HN -0.277 nan 8.300 nan 0.000 0.515 85 S N -0.631 115.236 115.700 0.278 0.000 2.506 85 S HA 0.068 4.538 4.470 -0.001 0.000 0.219 85 S C -0.118 174.546 174.600 0.106 0.000 1.031 85 S CA -0.172 58.112 58.200 0.140 0.000 0.911 85 S CB 0.056 63.310 63.200 0.090 0.000 0.812 85 S HN 0.532 nan 8.310 nan 0.000 0.497 86 D N 1.369 121.852 120.400 0.138 0.000 2.326 86 D HA 0.339 4.979 4.640 -0.001 0.000 0.251 86 D C -0.367 175.908 176.300 -0.043 0.000 1.023 86 D CA -0.059 53.918 54.000 -0.038 0.000 0.966 86 D CB 1.446 42.113 40.800 -0.223 0.000 1.156 86 D HN 0.019 nan 8.370 nan 0.000 0.494 87 S N 0.119 115.708 115.700 -0.185 0.000 2.480 87 S HA 0.373 4.843 4.470 -0.001 0.000 0.286 87 S C -1.237 173.151 174.600 -0.353 0.000 1.180 87 S CA -0.532 57.574 58.200 -0.156 0.000 1.075 87 S CB 0.013 63.129 63.200 -0.142 0.000 0.996 87 S HN 0.234 nan 8.310 nan 0.000 0.487 88 Y N 2.845 122.956 120.300 -0.315 0.000 2.341 88 Y HA 0.449 4.999 4.550 -0.000 0.000 0.337 88 Y C 0.613 176.360 175.900 -0.255 0.000 1.014 88 Y CA -0.828 57.068 58.100 -0.341 0.000 1.111 88 Y CB 1.204 39.385 38.460 -0.465 0.000 1.194 88 Y HN 0.580 nan 8.280 nan 0.000 0.462 89 R N 3.659 123.974 120.500 -0.308 0.000 2.265 89 R HA 0.351 4.690 4.340 -0.001 0.000 0.314 89 R C -0.978 175.265 176.300 -0.095 0.000 1.053 89 R CA -0.850 55.047 56.100 -0.338 0.000 0.931 89 R CB 0.526 30.328 30.300 -0.830 0.000 1.024 89 R HN 0.731 nan 8.270 nan 0.000 0.457 90 L N 6.093 127.295 121.223 -0.036 0.000 2.453 90 L HA 0.131 4.471 4.340 -0.001 0.000 0.272 90 L C -0.198 176.639 176.870 -0.054 0.000 1.182 90 L CA 0.762 55.424 54.840 -0.297 0.000 0.858 90 L CB 0.487 42.120 42.059 -0.709 0.000 1.120 90 L HN 0.850 nan 8.230 nan 0.000 0.474 91 F N 1.396 121.258 119.950 -0.148 0.000 2.964 91 F HA 0.455 4.982 4.527 -0.001 0.000 0.371 91 F C -0.087 175.831 175.800 0.196 0.000 1.026 91 F CA -0.212 57.865 58.000 0.129 0.000 1.106 91 F CB -0.254 38.916 39.000 0.284 0.000 1.135 91 F HN 0.552 nan 8.300 nan 0.000 0.557 92 Q N 1.074 120.588 119.800 -0.477 0.000 2.791 92 Q HA 0.421 4.761 4.340 -0.001 0.000 0.280 92 Q C -2.174 173.688 176.000 -0.231 0.000 0.928 92 Q CA -0.758 54.899 55.803 -0.244 0.000 0.819 92 Q CB 2.498 30.988 28.738 -0.414 0.000 1.552 92 Q HN 0.360 nan 8.270 nan 0.000 0.410 93 F N 0.996 120.878 119.950 -0.114 0.000 2.619 93 F HA 0.810 5.337 4.527 -0.001 0.000 0.308 93 F C -1.119 174.509 175.800 -0.287 0.000 1.097 93 F CA -0.617 57.218 58.000 -0.275 0.000 0.953 93 F CB 1.628 40.501 39.000 -0.212 0.000 1.287 93 F HN 0.733 nan 8.300 nan 0.000 0.446 94 H N 0.105 119.035 119.070 -0.234 0.000 2.905 94 H HA 0.637 5.192 4.556 -0.001 0.000 0.280 94 H C -2.245 172.603 175.328 -0.799 0.000 1.445 94 H CA -1.155 54.563 56.048 -0.550 0.000 1.165 94 H CB 1.855 31.355 29.762 -0.437 0.000 1.857 94 H HN 0.693 nan 8.280 nan 0.000 0.567 95 F N -0.446 119.313 119.950 -0.318 0.000 2.620 95 F HA 0.518 5.045 4.527 -0.001 0.000 0.320 95 F C 0.060 175.618 175.800 -0.404 0.000 1.069 95 F CA -0.742 57.094 58.000 -0.274 0.000 0.953 95 F CB 2.098 40.901 39.000 -0.328 0.000 1.322 95 F HN 0.385 nan 8.300 nan 0.000 0.479 96 H N -0.223 118.892 119.070 0.075 0.000 2.717 96 H HA 0.381 4.937 4.556 -0.000 0.000 0.366 96 H C -1.513 173.882 175.328 0.112 0.000 1.132 96 H CA -0.880 55.094 56.048 -0.123 0.000 1.180 96 H CB 2.425 32.122 29.762 -0.107 0.000 1.678 96 H HN 0.805 nan 8.280 nan 0.000 0.537 97 W N 1.192 122.537 121.300 0.075 0.000 3.018 97 W HA 0.694 5.353 4.660 -0.001 0.000 0.352 97 W C -0.885 175.676 176.519 0.071 0.000 1.230 97 W CA -1.240 56.156 57.345 0.084 0.000 1.162 97 W CB 0.475 30.002 29.460 0.111 0.000 1.483 97 W HN 0.717 nan 8.180 nan 0.000 0.584 98 G N -0.345 108.618 108.800 0.273 0.000 3.013 98 G HA2 0.432 4.392 3.960 -0.001 0.000 0.278 98 G HA3 0.432 4.392 3.960 -0.001 0.000 0.278 98 G C 0.295 175.270 174.900 0.124 0.000 1.353 98 G CA -0.399 44.706 45.100 0.009 0.000 1.043 98 G HN 0.949 nan 8.290 nan 0.000 0.523 99 S N -1.564 114.183 115.700 0.078 0.000 2.428 99 S HA 0.081 4.551 4.470 -0.001 0.000 0.230 99 S C 1.198 175.853 174.600 0.091 0.000 1.014 99 S CA 1.424 59.740 58.200 0.193 0.000 0.957 99 S CB -0.478 62.867 63.200 0.243 0.000 0.784 99 S HN 1.222 nan 8.310 nan 0.000 0.499 100 T N -1.548 112.971 114.554 -0.058 0.000 2.865 100 T HA 0.488 4.837 4.350 -0.001 0.000 0.294 100 T C 0.018 174.668 174.700 -0.084 0.000 1.119 100 T CA -0.909 61.186 62.100 -0.008 0.000 1.007 100 T CB 1.030 69.949 68.868 0.085 0.000 1.225 100 T HN -0.087 nan 8.240 nan 0.000 0.515 101 N N 0.527 119.223 118.700 -0.007 0.000 2.453 101 N HA -0.077 4.662 4.740 -0.001 0.000 0.183 101 N C 1.497 177.017 175.510 0.016 0.000 1.041 101 N CA 0.486 53.541 53.050 0.008 0.000 0.900 101 N CB -0.297 38.205 38.487 0.025 0.000 0.961 101 N HN 0.716 nan 8.380 nan 0.000 0.443 102 E N 1.080 121.308 120.200 0.046 0.000 2.153 102 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 102 E C 0.130 176.823 176.600 0.155 0.000 0.988 102 E CA 1.027 57.492 56.400 0.108 0.000 0.811 102 E CB 0.170 29.973 29.700 0.172 0.000 0.746 102 E HN 0.597 nan 8.360 nan 0.000 0.466 103 H N -4.505 114.591 119.070 0.044 0.000 2.942 103 H HA 0.513 5.068 4.556 -0.001 0.000 0.316 103 H C 0.619 176.017 175.328 0.117 0.000 1.323 103 H CA -0.071 56.008 56.048 0.052 0.000 1.144 103 H CB 1.383 31.157 29.762 0.019 0.000 1.866 103 H HN -0.025 nan 8.280 nan 0.000 0.545 104 G N 0.208 109.075 108.800 0.112 0.000 3.382 104 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.214 104 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.214 104 G C 0.193 175.206 174.900 0.187 0.000 1.025 104 G CA 0.239 45.410 45.100 0.119 0.000 0.869 104 G HN 1.028 nan 8.290 nan 0.000 0.458 105 S N 0.421 116.245 115.700 0.207 0.000 2.600 105 S HA 0.551 5.021 4.470 -0.001 0.000 0.265 105 S C 0.829 175.509 174.600 0.133 0.000 1.325 105 S CA 0.715 59.041 58.200 0.210 0.000 1.002 105 S CB 2.080 65.456 63.200 0.293 0.000 0.921 105 S HN 0.357 nan 8.310 nan 0.000 0.554 106 E N 0.355 120.607 120.200 0.087 0.000 2.079 106 E HA 0.050 4.399 4.350 -0.001 0.000 0.191 106 E C -0.090 176.459 176.600 -0.085 0.000 0.961 106 E CA 0.420 56.798 56.400 -0.037 0.000 0.823 106 E CB -0.096 29.516 29.700 -0.146 0.000 0.789 106 E HN 0.756 nan 8.360 nan 0.000 0.459 107 H N 0.376 119.441 119.070 -0.009 0.000 2.607 107 H HA 0.167 4.723 4.556 -0.001 0.000 0.367 107 H C 0.039 175.389 175.328 0.038 0.000 1.181 107 H CA 0.398 56.425 56.048 -0.034 0.000 1.402 107 H CB 1.068 30.812 29.762 -0.031 0.000 1.474 107 H HN 0.008 nan 8.280 nan 0.000 0.596 108 T N -1.247 113.368 114.554 0.100 0.000 2.906 108 T HA 0.623 4.973 4.350 -0.001 0.000 0.295 108 T C -1.026 173.696 174.700 0.036 0.000 1.061 108 T CA -0.991 61.170 62.100 0.102 0.000 1.000 108 T CB 1.148 70.029 68.868 0.022 0.000 1.103 108 T HN 0.276 nan 8.240 nan 0.000 0.486 109 V N 2.425 122.391 119.914 0.087 0.000 2.376 109 V HA 0.385 4.505 4.120 -0.001 0.000 0.287 109 V C -0.427 175.670 176.094 0.006 0.000 1.015 109 V CA -0.637 61.652 62.300 -0.018 0.000 0.834 109 V CB 0.841 32.707 31.823 0.072 0.000 1.001 109 V HN 1.136 nan 8.190 nan 0.000 0.428 110 D N 4.403 124.767 120.400 -0.059 0.000 2.723 110 D HA -0.198 4.442 4.640 -0.001 0.000 0.236 110 D C 1.373 177.658 176.300 -0.024 0.000 1.138 110 D CA 1.651 55.630 54.000 -0.034 0.000 0.676 110 D CB -0.978 39.825 40.800 0.005 0.000 1.069 110 D HN 1.392 nan 8.370 nan 0.000 0.430 111 G N -1.988 106.790 108.800 -0.036 0.000 2.212 111 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.266 111 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.266 111 G C 0.493 175.370 174.900 -0.038 0.000 0.978 111 G CA 0.346 45.423 45.100 -0.037 0.000 0.632 111 G HN 0.627 nan 8.290 nan 0.000 0.537 112 V N 1.683 121.579 119.914 -0.031 0.000 2.455 112 V HA 0.365 4.485 4.120 -0.001 0.000 0.273 112 V C 0.671 176.676 176.094 -0.148 0.000 1.045 112 V CA 0.086 62.320 62.300 -0.111 0.000 0.976 112 V CB 1.255 33.001 31.823 -0.129 0.000 0.993 112 V HN 0.341 nan 8.190 nan 0.000 0.475 113 K N 4.823 125.106 120.400 -0.195 0.000 2.183 113 K HA 0.539 4.859 4.320 -0.001 0.000 0.274 113 K C -1.129 175.305 176.600 -0.275 0.000 1.009 113 K CA -0.417 55.810 56.287 -0.100 0.000 0.888 113 K CB 1.303 33.803 32.500 0.001 0.000 1.078 113 K HN 0.507 nan 8.250 nan 0.000 0.459 114 Y N -0.119 120.243 120.300 0.103 0.000 2.545 114 Y HA 0.076 4.626 4.550 -0.001 0.000 0.324 114 Y C 1.656 177.624 175.900 0.113 0.000 1.220 114 Y CA -0.269 57.896 58.100 0.109 0.000 1.290 114 Y CB 1.503 40.037 38.460 0.123 0.000 1.355 114 Y HN 0.602 nan 8.280 nan 0.000 0.516 115 S N 0.038 115.896 115.700 0.264 0.000 2.428 115 S HA 0.271 4.741 4.470 -0.001 0.000 0.230 115 S C 0.298 175.042 174.600 0.240 0.000 1.014 115 S CA 0.865 59.176 58.200 0.185 0.000 0.957 115 S CB -0.108 63.184 63.200 0.154 0.000 0.784 115 S HN 0.662 nan 8.310 nan 0.000 0.499 116 A N 0.413 123.409 122.820 0.293 0.000 2.536 116 A HA 0.762 5.082 4.320 -0.001 0.000 0.293 116 A C -1.512 176.251 177.584 0.298 0.000 1.119 116 A CA -0.717 51.521 52.037 0.334 0.000 0.654 116 A CB 1.212 20.461 19.000 0.415 0.000 1.291 116 A HN 0.134 nan 8.150 nan 0.000 0.439 117 E N -0.322 120.051 120.200 0.289 0.000 2.321 117 E HA 0.491 4.841 4.350 -0.001 0.000 0.281 117 E C -2.110 174.553 176.600 0.105 0.000 0.910 117 E CA -0.621 55.889 56.400 0.183 0.000 0.770 117 E CB 1.755 31.520 29.700 0.108 0.000 1.225 117 E HN 0.904 nan 8.360 nan 0.000 0.417 118 L N 4.368 125.650 121.223 0.100 0.000 2.289 118 L HA 0.484 4.824 4.340 -0.001 0.000 0.285 118 L C -1.513 175.318 176.870 -0.064 0.000 1.049 118 L CA -0.008 54.776 54.840 -0.094 0.000 0.804 118 L CB 1.030 43.098 42.059 0.015 0.000 1.195 118 L HN 0.639 nan 8.230 nan 0.000 0.428 119 H N 3.768 122.674 119.070 -0.274 0.000 2.547 119 H HA 0.591 5.146 4.556 -0.001 0.000 0.342 119 H C -1.135 173.989 175.328 -0.339 0.000 1.048 119 H CA -1.146 54.772 56.048 -0.216 0.000 1.204 119 H CB 1.916 31.527 29.762 -0.252 0.000 1.493 119 H HN 0.447 nan 8.280 nan 0.000 0.511 120 V N 3.081 122.954 119.914 -0.069 0.000 2.326 120 V HA 0.457 4.577 4.120 -0.001 0.000 0.281 120 V C 0.057 175.962 176.094 -0.314 0.000 1.015 120 V CA -0.662 61.525 62.300 -0.188 0.000 0.823 120 V CB 0.930 32.703 31.823 -0.084 0.000 1.009 120 V HN 0.853 nan 8.190 nan 0.000 0.436 121 A N 4.407 126.889 122.820 -0.563 0.000 2.306 121 A HA 0.890 5.210 4.320 -0.001 0.000 0.314 121 A C -0.646 176.462 177.584 -0.793 0.000 1.164 121 A CA -0.301 51.386 52.037 -0.582 0.000 0.822 121 A CB 0.504 19.130 19.000 -0.624 0.000 1.130 121 A HN 0.959 nan 8.150 nan 0.000 0.496 122 H N 0.239 119.311 119.070 0.003 0.000 2.928 122 H HA 0.695 5.251 4.556 -0.001 0.000 0.371 122 H C -0.815 174.845 175.328 0.553 0.000 1.186 122 H CA -0.701 55.510 56.048 0.272 0.000 1.134 122 H CB 1.043 30.826 29.762 0.035 0.000 1.824 122 H HN 0.886 nan 8.280 nan 0.000 0.554 123 W N 0.372 121.950 121.300 0.464 0.000 2.781 123 W HA 0.435 5.094 4.660 -0.001 0.000 0.345 123 W C -0.749 175.809 176.519 0.064 0.000 1.085 123 W CA -0.871 56.615 57.345 0.235 0.000 1.198 123 W CB 1.133 30.572 29.460 -0.035 0.000 1.423 123 W HN 0.463 nan 8.180 nan 0.000 0.532 124 N N 2.203 121.009 118.700 0.178 0.000 2.400 124 N HA -0.044 4.696 4.740 -0.001 0.000 0.278 124 N C 1.050 176.481 175.510 -0.132 0.000 1.247 124 N CA 0.586 53.363 53.050 -0.454 0.000 0.970 124 N CB 0.729 39.004 38.487 -0.352 0.000 1.312 124 N HN 0.474 nan 8.380 nan 0.000 0.488 125 S N 1.917 117.329 115.700 -0.479 0.000 2.593 125 S HA 0.080 4.550 4.470 -0.001 0.000 0.217 125 S C 1.617 176.079 174.600 -0.231 0.000 0.966 125 S CA 0.227 58.207 58.200 -0.367 0.000 0.914 125 S CB 0.249 63.017 63.200 -0.720 0.000 0.776 125 S HN 0.463 nan 8.310 nan 0.000 0.523 126 A N 2.229 124.854 122.820 -0.325 0.000 1.930 126 A HA 0.196 4.516 4.320 -0.001 0.000 0.215 126 A C 2.175 179.593 177.584 -0.278 0.000 1.176 126 A CA 0.768 52.646 52.037 -0.264 0.000 0.632 126 A CB -0.167 18.669 19.000 -0.273 0.000 0.819 126 A HN 0.513 nan 8.150 nan 0.000 0.445 127 K N -2.159 117.969 120.400 -0.454 0.000 2.335 127 K HA 0.201 4.521 4.320 -0.001 0.000 0.195 127 K C -0.676 175.490 176.600 -0.723 0.000 1.058 127 K CA 0.207 56.084 56.287 -0.684 0.000 0.988 127 K CB 0.321 32.172 32.500 -1.081 0.000 0.880 127 K HN 0.499 nan 8.250 nan 0.000 0.513 128 Y N -0.411 119.927 120.300 0.064 0.000 2.598 128 Y HA 0.152 4.701 4.550 -0.001 0.000 0.340 128 Y C 1.095 177.121 175.900 0.211 0.000 1.038 128 Y CA -1.589 56.567 58.100 0.093 0.000 1.100 128 Y CB 1.521 40.015 38.460 0.057 0.000 1.281 128 Y HN -0.141 nan 8.280 nan 0.000 0.488 129 S N -1.297 114.555 115.700 0.254 0.000 2.554 129 S HA 0.404 4.874 4.470 -0.001 0.000 0.226 129 S C -0.045 174.563 174.600 0.015 0.000 0.980 129 S CA 0.296 58.617 58.200 0.201 0.000 0.939 129 S CB -0.389 62.870 63.200 0.098 0.000 0.832 129 S HN 0.694 nan 8.310 nan 0.000 0.486 130 S N -0.110 115.324 115.700 -0.442 0.000 2.595 130 S HA 0.495 4.964 4.470 -0.001 0.000 0.270 130 S C 0.084 173.774 174.600 -1.517 0.000 1.145 130 S CA -0.646 56.962 58.200 -0.986 0.000 0.825 130 S CB 0.720 63.647 63.200 -0.456 0.000 1.107 130 S HN 0.215 nan 8.310 nan 0.000 0.461 131 L N 2.195 122.399 121.223 -1.699 0.000 2.017 131 L HA 0.215 4.555 4.340 -0.001 0.000 0.208 131 L C 2.711 179.147 176.870 -0.723 0.000 1.073 131 L CA 2.831 56.823 54.840 -1.413 0.000 0.745 131 L CB -1.381 39.964 42.059 -1.190 0.000 0.894 131 L HN 1.028 nan 8.230 nan 0.000 0.432 132 A N -0.574 121.928 122.820 -0.531 0.000 1.917 132 A HA -0.330 3.990 4.320 -0.001 0.000 0.219 132 A C 2.370 179.765 177.584 -0.316 0.000 1.182 132 A CA 2.201 54.044 52.037 -0.324 0.000 0.633 132 A CB -0.856 18.001 19.000 -0.238 0.000 0.819 132 A HN 0.701 nan 8.150 nan 0.000 0.448 133 E N -0.486 119.496 120.200 -0.363 0.000 2.072 133 E HA -0.007 4.342 4.350 -0.001 0.000 0.190 133 E C 2.053 178.349 176.600 -0.507 0.000 0.982 133 E CA 0.868 57.056 56.400 -0.354 0.000 0.803 133 E CB -0.242 29.302 29.700 -0.260 0.000 0.755 133 E HN 0.514 nan 8.360 nan 0.000 0.453 134 A N 1.193 123.720 122.820 -0.488 0.000 1.968 134 A HA 0.079 4.399 4.320 -0.001 0.000 0.217 134 A C 2.382 179.792 177.584 -0.291 0.000 1.169 134 A CA 1.237 53.008 52.037 -0.443 0.000 0.638 134 A CB -0.582 18.440 19.000 0.037 0.000 0.812 134 A HN 0.396 nan 8.150 nan 0.000 0.446 135 A N 0.465 123.130 122.820 -0.259 0.000 2.042 135 A HA -0.160 4.159 4.320 -0.001 0.000 0.222 135 A C 2.284 179.787 177.584 -0.135 0.000 1.167 135 A CA 2.379 54.346 52.037 -0.116 0.000 0.649 135 A CB -0.699 18.264 19.000 -0.062 0.000 0.809 135 A HN 1.087 nan 8.150 nan 0.000 0.457 136 S N -1.914 113.558 115.700 -0.380 0.000 2.540 136 S HA 0.221 4.690 4.470 -0.001 0.000 0.218 136 S C 0.453 174.846 174.600 -0.344 0.000 0.977 136 S CA -0.488 57.351 58.200 -0.602 0.000 0.918 136 S CB 0.225 62.928 63.200 -0.828 0.000 0.806 136 S HN 0.285 nan 8.310 nan 0.000 0.496 137 K N 1.668 121.900 120.400 -0.280 0.000 2.218 137 K HA 0.537 4.856 4.320 -0.001 0.000 0.276 137 K C 1.301 177.891 176.600 -0.017 0.000 1.022 137 K CA 0.287 56.468 56.287 -0.177 0.000 0.946 137 K CB 1.064 33.376 32.500 -0.314 0.000 1.000 137 K HN 0.168 nan 8.250 nan 0.000 0.468 138 A N 2.275 125.115 122.820 0.034 0.000 1.948 138 A HA -0.190 4.130 4.320 -0.001 0.000 0.220 138 A C 0.999 178.664 177.584 0.135 0.000 1.177 138 A CA 2.162 54.247 52.037 0.080 0.000 0.636 138 A CB -0.290 18.759 19.000 0.081 0.000 0.815 138 A HN 0.785 nan 8.150 nan 0.000 0.449 139 D N -1.844 118.672 120.400 0.194 0.000 2.462 139 D HA 0.225 4.865 4.640 -0.001 0.000 0.221 139 D C 1.207 177.736 176.300 0.381 0.000 1.173 139 D CA 0.583 54.749 54.000 0.277 0.000 0.831 139 D CB -0.643 40.315 40.800 0.263 0.000 1.001 139 D HN 0.225 nan 8.370 nan 0.000 0.499 140 G N 0.275 109.264 108.800 0.316 0.000 2.464 140 G HA2 0.158 4.118 3.960 -0.001 0.000 0.217 140 G HA3 0.158 4.118 3.960 -0.001 0.000 0.217 140 G C 0.650 175.780 174.900 0.384 0.000 1.138 140 G CA 0.162 45.476 45.100 0.357 0.000 0.793 140 G HN 0.263 nan 8.290 nan 0.000 0.539 141 L N 0.132 121.521 121.223 0.278 0.000 2.354 141 L HA 0.758 5.098 4.340 -0.001 0.000 0.269 141 L C -0.563 176.291 176.870 -0.025 0.000 1.005 141 L CA -1.092 53.877 54.840 0.216 0.000 0.819 141 L CB 2.444 44.577 42.059 0.124 0.000 1.311 141 L HN 0.007 nan 8.230 nan 0.000 0.423 142 A N 2.553 125.283 122.820 -0.149 0.000 2.353 142 A HA 0.802 5.122 4.320 -0.001 0.000 0.299 142 A C -1.127 176.310 177.584 -0.245 0.000 1.089 142 A CA -0.464 51.296 52.037 -0.462 0.000 0.736 142 A CB 1.641 19.884 19.000 -1.261 0.000 1.195 142 A HN 0.371 nan 8.150 nan 0.000 0.447 143 V N 4.015 123.670 119.914 -0.430 0.000 2.577 143 V HA 0.392 4.511 4.120 -0.001 0.000 0.303 143 V C -0.336 175.616 176.094 -0.236 0.000 1.042 143 V CA -0.293 61.740 62.300 -0.446 0.000 0.872 143 V CB 1.680 32.869 31.823 -1.057 0.000 0.998 143 V HN 0.807 nan 8.190 nan 0.000 0.423 144 I N 3.710 124.282 120.570 0.003 0.000 2.365 144 I HA 0.586 4.756 4.170 -0.001 0.000 0.291 144 I C 0.889 177.159 176.117 0.256 0.000 1.004 144 I CA 0.098 61.466 61.300 0.114 0.000 1.311 144 I CB 1.420 39.483 38.000 0.105 0.000 1.401 144 I HN 0.742 nan 8.210 nan 0.000 0.491 145 G N 5.520 114.528 108.800 0.347 0.000 2.416 145 G HA2 0.608 4.567 3.960 -0.001 0.000 0.324 145 G HA3 0.608 4.567 3.960 -0.001 0.000 0.324 145 G C -1.087 173.962 174.900 0.249 0.000 1.194 145 G CA -0.316 45.044 45.100 0.434 0.000 0.922 145 G HN 0.353 nan 8.290 nan 0.000 0.467 146 V N 3.638 123.679 119.914 0.212 0.000 2.443 146 V HA 0.336 4.456 4.120 -0.001 0.000 0.293 146 V C 0.178 176.345 176.094 0.122 0.000 1.021 146 V CA -0.668 61.714 62.300 0.135 0.000 0.848 146 V CB 1.411 33.298 31.823 0.108 0.000 0.998 146 V HN 0.652 nan 8.190 nan 0.000 0.424 147 L N 5.573 126.830 121.223 0.056 0.000 2.416 147 L HA 0.416 4.756 4.340 -0.001 0.000 0.272 147 L C 0.049 176.911 176.870 -0.013 0.000 1.161 147 L CA 0.352 55.181 54.840 -0.018 0.000 0.845 147 L CB 0.548 42.430 42.059 -0.296 0.000 1.119 147 L HN 0.529 nan 8.230 nan 0.000 0.464 148 M N 4.499 124.163 119.600 0.106 0.000 2.114 148 M HA 0.336 4.816 4.480 -0.001 0.000 0.332 148 M C -0.433 175.994 176.300 0.211 0.000 1.014 148 M CA -0.282 55.111 55.300 0.155 0.000 0.956 148 M CB 1.623 34.363 32.600 0.234 0.000 1.551 148 M HN 0.381 nan 8.290 nan 0.000 0.427 149 K N 2.996 123.505 120.400 0.181 0.000 2.211 149 K HA 0.426 4.745 4.320 -0.001 0.000 0.275 149 K C -0.755 175.948 176.600 0.171 0.000 1.024 149 K CA -0.534 55.917 56.287 0.272 0.000 0.887 149 K CB 1.534 34.194 32.500 0.267 0.000 1.084 149 K HN 0.567 nan 8.250 nan 0.000 0.463 150 V N 4.720 124.727 119.914 0.155 0.000 2.599 150 V HA 0.338 4.458 4.120 -0.001 0.000 0.300 150 V C 0.514 176.650 176.094 0.071 0.000 1.034 150 V CA 1.802 64.157 62.300 0.091 0.000 1.115 150 V CB 0.234 32.098 31.823 0.069 0.000 0.934 150 V HN 1.088 nan 8.190 nan 0.000 0.485 151 G N 5.822 114.650 108.800 0.046 0.000 2.649 151 G HA2 0.174 4.133 3.960 -0.001 0.000 0.078 151 G HA3 0.174 4.133 3.960 -0.001 0.000 0.078 151 G C -0.586 174.324 174.900 0.018 0.000 1.110 151 G CA -0.550 44.571 45.100 0.035 0.000 1.269 151 G HN 0.555 nan 8.290 nan 0.000 0.581 152 E N 1.106 121.317 120.200 0.018 0.000 2.398 152 E HA 0.486 4.836 4.350 -0.001 0.000 0.263 152 E C 0.708 177.308 176.600 0.000 0.000 1.046 152 E CA 0.210 56.615 56.400 0.008 0.000 0.908 152 E CB 1.240 30.947 29.700 0.011 0.000 0.963 152 E HN 0.768 nan 8.360 nan 0.000 0.431 153 A N 3.405 126.218 122.820 -0.012 0.000 2.531 153 A HA -0.050 4.270 4.320 -0.001 0.000 0.236 153 A C 0.512 178.090 177.584 -0.010 0.000 1.062 153 A CA -0.083 51.938 52.037 -0.025 0.000 0.760 153 A CB -0.039 18.941 19.000 -0.033 0.000 0.995 153 A HN 0.475 nan 8.150 nan 0.000 0.501 154 N N 3.211 121.904 118.700 -0.012 0.000 2.527 154 N HA 0.247 4.987 4.740 -0.001 0.000 0.236 154 N C -1.658 173.866 175.510 0.023 0.000 0.999 154 N CA -2.154 50.906 53.050 0.017 0.000 0.935 154 N CB 1.327 39.835 38.487 0.035 0.000 1.132 154 N HN 0.331 nan 8.380 nan 0.000 0.511 155 P HA -0.155 nan 4.420 nan 0.000 0.219 155 P C 0.728 178.076 177.300 0.081 0.000 1.146 155 P CA 1.025 64.150 63.100 0.041 0.000 0.808 155 P CB 0.522 32.243 31.700 0.035 0.000 0.779 156 K N -0.062 120.400 120.400 0.103 0.000 2.209 156 K HA -0.029 4.290 4.320 -0.001 0.000 0.204 156 K C 2.159 178.907 176.600 0.245 0.000 1.048 156 K CA 0.820 57.210 56.287 0.171 0.000 0.940 156 K CB -0.732 31.861 32.500 0.155 0.000 0.729 156 K HN 0.340 nan 8.250 nan 0.000 0.451 157 L N 0.844 122.169 121.223 0.171 0.000 2.478 157 L HA -0.088 4.251 4.340 -0.001 0.000 0.223 157 L C 2.455 179.393 176.870 0.113 0.000 1.140 157 L CA 0.203 55.141 54.840 0.163 0.000 0.842 157 L CB -0.263 41.820 42.059 0.039 0.000 0.953 157 L HN 0.091 nan 8.230 nan 0.000 0.452 158 Q N 1.460 121.316 119.800 0.094 0.000 2.047 158 Q HA -0.311 4.028 4.340 -0.001 0.000 0.211 158 Q C 2.139 178.183 176.000 0.073 0.000 1.005 158 Q CA 2.184 58.021 55.803 0.058 0.000 0.866 158 Q CB -0.200 28.574 28.738 0.059 0.000 0.938 158 Q HN 0.308 nan 8.270 nan 0.000 0.414 159 K N -1.003 119.471 120.400 0.122 0.000 2.063 159 K HA -0.147 4.172 4.320 -0.001 0.000 0.208 159 K C 1.896 178.598 176.600 0.169 0.000 1.048 159 K CA 1.645 57.988 56.287 0.092 0.000 0.928 159 K CB -0.131 32.406 32.500 0.062 0.000 0.713 159 K HN 0.182 nan 8.250 nan 0.000 0.442 160 V N 1.781 121.821 119.914 0.210 0.000 2.295 160 V HA -0.263 3.857 4.120 -0.001 0.000 0.246 160 V C 2.356 178.502 176.094 0.086 0.000 1.049 160 V CA 1.694 64.144 62.300 0.248 0.000 1.024 160 V CB -0.422 31.621 31.823 0.367 0.000 0.648 160 V HN 0.326 nan 8.190 nan 0.000 0.447 161 L N -0.153 121.085 121.223 0.025 0.000 2.083 161 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 161 L C 2.308 179.127 176.870 -0.085 0.000 1.083 161 L CA 1.468 56.252 54.840 -0.093 0.000 0.752 161 L CB -0.749 41.219 42.059 -0.152 0.000 0.899 161 L HN 0.353 nan 8.230 nan 0.000 0.433 162 D N 0.206 120.589 120.400 -0.029 0.000 2.219 162 D HA -0.091 4.548 4.640 -0.001 0.000 0.205 162 D C 2.145 178.430 176.300 -0.024 0.000 0.970 162 D CA 1.275 55.257 54.000 -0.030 0.000 0.851 162 D CB 0.167 40.961 40.800 -0.010 0.000 0.943 162 D HN 0.315 nan 8.370 nan 0.000 0.488 163 A N 0.535 123.362 122.820 0.013 0.000 2.067 163 A HA 0.001 4.320 4.320 -0.001 0.000 0.217 163 A C 2.273 179.807 177.584 -0.084 0.000 1.156 163 A CA 0.231 52.283 52.037 0.025 0.000 0.683 163 A CB -0.476 18.650 19.000 0.210 0.000 0.808 163 A HN 0.173 nan 8.150 nan 0.000 0.455 164 L N -0.109 121.012 121.223 -0.171 0.000 2.127 164 L HA -0.262 4.078 4.340 -0.001 0.000 0.211 164 L C 2.627 179.404 176.870 -0.154 0.000 1.089 164 L CA 1.533 56.224 54.840 -0.248 0.000 0.757 164 L CB -0.659 41.214 42.059 -0.310 0.000 0.899 164 L HN 0.604 nan 8.230 nan 0.000 0.434 165 Q N 0.321 120.056 119.800 -0.107 0.000 2.508 165 Q HA -0.087 4.252 4.340 -0.001 0.000 0.214 165 Q C 1.667 177.630 176.000 -0.061 0.000 0.979 165 Q CA 1.442 57.200 55.803 -0.076 0.000 0.911 165 Q CB -0.508 28.194 28.738 -0.060 0.000 0.969 165 Q HN 0.375 nan 8.270 nan 0.000 0.504 166 A N 0.883 123.665 122.820 -0.063 0.000 2.303 166 A HA 0.360 4.680 4.320 -0.001 0.000 0.217 166 A C 1.167 178.719 177.584 -0.054 0.000 1.205 166 A CA 0.178 52.187 52.037 -0.047 0.000 0.875 166 A CB 0.001 18.982 19.000 -0.031 0.000 0.910 166 A HN 0.545 nan 8.150 nan 0.000 0.501 167 I N -5.645 114.877 120.570 -0.079 0.000 3.007 167 I HA 0.382 4.552 4.170 -0.001 0.000 0.333 167 I C 0.693 176.765 176.117 -0.076 0.000 1.489 167 I CA -0.497 60.755 61.300 -0.079 0.000 0.906 167 I CB 0.561 38.496 38.000 -0.108 0.000 1.702 167 I HN -0.275 nan 8.210 nan 0.000 0.548 168 K N 1.685 122.050 120.400 -0.058 0.000 2.103 168 K HA -0.017 4.303 4.320 -0.001 0.000 0.207 168 K C 0.967 177.559 176.600 -0.014 0.000 1.048 168 K CA 1.667 57.929 56.287 -0.041 0.000 0.930 168 K CB -0.187 32.294 32.500 -0.033 0.000 0.716 168 K HN 0.728 nan 8.250 nan 0.000 0.444 169 T N -1.345 113.202 114.554 -0.011 0.000 2.945 169 T HA 0.296 4.645 4.350 -0.001 0.000 0.286 169 T C -0.081 174.621 174.700 0.004 0.000 1.025 169 T CA -1.000 61.103 62.100 0.005 0.000 1.039 169 T CB 2.322 71.193 68.868 0.005 0.000 1.068 169 T HN -0.047 nan 8.240 nan 0.000 0.497 170 K N 0.242 120.652 120.400 0.017 0.000 2.530 170 K HA 0.257 4.577 4.320 -0.001 0.000 0.280 170 K C 1.467 178.069 176.600 0.003 0.000 1.004 170 K CA 1.382 57.679 56.287 0.017 0.000 1.071 170 K CB -0.688 31.831 32.500 0.033 0.000 0.876 170 K HN 1.121 nan 8.250 nan 0.000 0.487 171 G N 3.034 111.830 108.800 -0.006 0.000 2.225 171 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.254 171 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.254 171 G C -0.147 174.741 174.900 -0.020 0.000 0.988 171 G CA 0.270 45.364 45.100 -0.011 0.000 0.625 171 G HN 0.613 nan 8.290 nan 0.000 0.527 172 K N 0.913 121.298 120.400 -0.025 0.000 2.295 172 K HA 0.507 4.826 4.320 -0.001 0.000 0.270 172 K C 0.734 177.307 176.600 -0.045 0.000 1.011 172 K CA 0.249 56.518 56.287 -0.030 0.000 0.953 172 K CB 0.506 32.987 32.500 -0.031 0.000 0.956 172 K HN 0.710 nan 8.250 nan 0.000 0.477 173 R N -0.540 119.938 120.500 -0.037 0.000 2.680 173 R HA 0.773 5.113 4.340 -0.001 0.000 0.269 173 R C -1.784 174.501 176.300 -0.026 0.000 1.026 173 R CA -1.135 54.940 56.100 -0.042 0.000 0.889 173 R CB 1.756 32.035 30.300 -0.035 0.000 1.241 173 R HN 0.567 nan 8.270 nan 0.000 0.463 174 A N 1.762 124.571 122.820 -0.019 0.000 2.594 174 A HA 0.673 4.993 4.320 -0.001 0.000 0.295 174 A C -2.871 174.731 177.584 0.031 0.000 1.071 174 A CA -1.731 50.308 52.037 0.004 0.000 0.685 174 A CB 1.860 20.862 19.000 0.004 0.000 1.285 174 A HN 0.628 nan 8.150 nan 0.000 0.405 175 P HA 0.306 nan 4.420 nan 0.000 0.269 175 P C -1.038 176.328 177.300 0.109 0.000 1.209 175 P CA 0.428 63.559 63.100 0.050 0.000 0.776 175 P CB 0.326 32.040 31.700 0.023 0.000 0.876 176 F N 2.740 122.642 119.950 -0.080 0.000 2.902 176 F HA 0.316 4.842 4.527 -0.001 0.000 0.368 176 F C -0.330 175.425 175.800 -0.075 0.000 1.202 176 F CA 0.009 57.953 58.000 -0.093 0.000 1.109 176 F CB 1.089 39.996 39.000 -0.155 0.000 1.418 176 F HN 0.336 nan 8.300 nan 0.000 0.527 177 T N 0.865 115.299 114.554 -0.200 0.000 2.910 177 T HA 0.391 4.741 4.350 -0.001 0.000 0.287 177 T C -0.063 174.588 174.700 -0.082 0.000 1.050 177 T CA -0.914 61.135 62.100 -0.085 0.000 1.011 177 T CB 1.490 70.341 68.868 -0.027 0.000 1.195 177 T HN 0.600 nan 8.240 nan 0.000 0.540 178 N N -0.181 118.546 118.700 0.044 0.000 2.641 178 N HA -0.182 4.557 4.740 -0.001 0.000 0.267 178 N C -1.351 174.269 175.510 0.183 0.000 1.087 178 N CA 0.554 53.657 53.050 0.089 0.000 0.731 178 N CB -1.660 36.849 38.487 0.036 0.000 0.886 178 N HN 0.740 nan 8.380 nan 0.000 0.547 179 F N 1.006 121.021 119.950 0.108 0.000 2.605 179 F HA 0.303 4.830 4.527 -0.001 0.000 0.320 179 F C -1.178 174.843 175.800 0.368 0.000 1.159 179 F CA -1.078 57.045 58.000 0.205 0.000 0.999 179 F CB 1.338 40.475 39.000 0.228 0.000 1.258 179 F HN 0.086 nan 8.300 nan 0.000 0.464 180 D N 8.238 128.411 120.400 -0.378 0.000 2.412 180 D HA 0.337 4.977 4.640 -0.001 0.000 0.224 180 D C -1.930 174.081 176.300 -0.482 0.000 1.093 180 D CA -2.455 51.434 54.000 -0.186 0.000 0.850 180 D CB 2.021 42.757 40.800 -0.107 0.000 1.046 180 D HN 0.276 nan 8.370 nan 0.000 0.507 181 P HA -0.093 nan 4.420 nan 0.000 0.234 181 P C 0.968 178.268 177.300 0.001 0.000 1.167 181 P CA 0.399 63.456 63.100 -0.071 0.000 0.763 181 P CB 0.129 31.811 31.700 -0.031 0.000 0.835 182 S N -0.555 115.214 115.700 0.115 0.000 2.515 182 S HA -0.088 4.382 4.470 -0.001 0.000 0.231 182 S C 1.779 176.344 174.600 -0.058 0.000 0.987 182 S CA 1.381 59.585 58.200 0.007 0.000 0.936 182 S CB -1.794 61.297 63.200 -0.182 0.000 0.766 182 S HN 0.310 nan 8.310 nan 0.000 0.528 183 T N -0.015 114.479 114.554 -0.100 0.000 3.072 183 T HA 0.223 4.573 4.350 -0.001 0.000 0.266 183 T C 1.430 176.125 174.700 -0.009 0.000 1.127 183 T CA 0.413 62.465 62.100 -0.080 0.000 1.107 183 T CB -0.548 68.237 68.868 -0.138 0.000 0.910 183 T HN 0.439 nan 8.240 nan 0.000 0.513 184 L N -0.105 121.123 121.223 0.008 0.000 2.529 184 L HA 0.410 4.750 4.340 -0.001 0.000 0.223 184 L C 0.790 177.688 176.870 0.047 0.000 1.113 184 L CA -0.117 54.763 54.840 0.067 0.000 0.861 184 L CB -0.118 41.984 42.059 0.072 0.000 1.012 184 L HN 0.234 nan 8.230 nan 0.000 0.461 185 L N 1.295 122.526 121.223 0.014 0.000 2.436 185 L HA 0.248 4.588 4.340 -0.001 0.000 0.265 185 L C -1.725 175.146 176.870 0.003 0.000 1.168 185 L CA -1.798 53.047 54.840 0.010 0.000 0.815 185 L CB 0.109 42.162 42.059 -0.011 0.000 1.109 185 L HN -0.122 nan 8.230 nan 0.000 0.462 186 P HA 0.104 nan 4.420 nan 0.000 0.272 186 P C 0.147 177.429 177.300 -0.030 0.000 1.240 186 P CA -0.372 62.720 63.100 -0.013 0.000 0.791 186 P CB 0.866 32.552 31.700 -0.024 0.000 0.978 187 S N -0.262 115.418 115.700 -0.033 0.000 2.359 187 S HA -0.089 4.380 4.470 -0.001 0.000 0.224 187 S C 1.241 175.810 174.600 -0.052 0.000 1.035 187 S CA 1.202 59.379 58.200 -0.040 0.000 1.018 187 S CB -0.442 62.737 63.200 -0.036 0.000 0.876 187 S HN 0.713 nan 8.310 nan 0.000 0.448 188 S N 0.257 115.916 115.700 -0.068 0.000 2.554 188 S HA 0.456 4.925 4.470 -0.001 0.000 0.278 188 S C 0.106 174.656 174.600 -0.082 0.000 1.242 188 S CA -0.671 57.476 58.200 -0.088 0.000 1.051 188 S CB 0.503 63.623 63.200 -0.134 0.000 0.986 188 S HN 0.327 nan 8.310 nan 0.000 0.502 189 L N 3.064 124.254 121.223 -0.055 0.000 2.965 189 L HA 0.326 4.665 4.340 -0.001 0.000 0.254 189 L C -0.230 176.689 176.870 0.082 0.000 1.220 189 L CA -0.364 54.475 54.840 -0.001 0.000 1.023 189 L CB 0.041 42.103 42.059 0.004 0.000 1.355 189 L HN 0.557 nan 8.230 nan 0.000 0.545 190 D N 1.749 122.094 120.400 -0.093 0.000 2.443 190 D HA 0.252 4.892 4.640 -0.001 0.000 0.239 190 D C -0.210 175.997 176.300 -0.155 0.000 1.136 190 D CA 0.756 54.626 54.000 -0.216 0.000 0.879 190 D CB 0.826 41.212 40.800 -0.690 0.000 1.195 190 D HN 0.034 nan 8.370 nan 0.000 0.443 191 F N -0.848 119.030 119.950 -0.119 0.000 2.715 191 F HA 0.666 5.193 4.527 -0.000 0.000 0.318 191 F C -1.419 174.406 175.800 0.042 0.000 1.141 191 F CA -1.398 56.554 58.000 -0.080 0.000 0.950 191 F CB 1.129 40.135 39.000 0.011 0.000 1.374 191 F HN 0.128 nan 8.300 nan 0.000 0.477 192 W N 0.597 122.150 121.300 0.421 0.000 2.689 192 W HA 0.627 5.287 4.660 -0.001 0.000 0.340 192 W C -0.779 175.999 176.519 0.431 0.000 1.060 192 W CA -0.794 56.721 57.345 0.282 0.000 1.218 192 W CB 2.105 31.713 29.460 0.247 0.000 1.410 192 W HN 0.719 nan 8.180 nan 0.000 0.528 193 T N 2.860 117.758 114.554 0.574 0.000 2.952 193 T HA 0.634 4.983 4.350 -0.001 0.000 0.305 193 T C -1.705 173.249 174.700 0.422 0.000 1.064 193 T CA -0.231 62.148 62.100 0.464 0.000 1.008 193 T CB 1.115 70.197 68.868 0.357 0.000 1.078 193 T HN 0.305 nan 8.240 nan 0.000 0.459 194 Y N 2.311 122.759 120.300 0.247 0.000 2.609 194 Y HA 0.793 5.343 4.550 -0.000 0.000 0.336 194 Y C -3.210 172.835 175.900 0.242 0.000 1.129 194 Y CA -2.720 55.500 58.100 0.199 0.000 1.040 194 Y CB 0.802 39.364 38.460 0.171 0.000 1.310 194 Y HN 0.372 nan 8.280 nan 0.000 0.460 195 P HA 0.440 nan 4.420 nan 0.000 0.287 195 P C -0.442 176.955 177.300 0.162 0.000 1.294 195 P CA 0.469 63.630 63.100 0.101 0.000 0.776 195 P CB 1.693 33.479 31.700 0.144 0.000 0.889 196 G N 2.077 110.954 108.800 0.129 0.000 3.107 196 G HA2 0.676 4.635 3.960 -0.001 0.000 0.233 196 G HA3 0.676 4.635 3.960 -0.001 0.000 0.233 196 G C -0.834 174.256 174.900 0.316 0.000 1.168 196 G CA -0.374 44.917 45.100 0.318 0.000 0.801 196 G HN 0.629 nan 8.290 nan 0.000 0.605 197 S N -1.671 114.292 115.700 0.438 0.000 2.794 197 S HA 0.710 5.179 4.470 -0.001 0.000 0.299 197 S C -0.700 174.136 174.600 0.393 0.000 1.179 197 S CA -0.773 57.618 58.200 0.318 0.000 0.838 197 S CB 0.880 64.211 63.200 0.218 0.000 1.206 197 S HN 0.580 nan 8.310 nan 0.000 0.523 198 L N 1.494 122.847 121.223 0.217 0.000 2.439 198 L HA 0.333 4.673 4.340 -0.001 0.000 0.269 198 L C 1.540 178.517 176.870 0.178 0.000 1.179 198 L CA -0.046 54.904 54.840 0.185 0.000 0.828 198 L CB 0.940 43.007 42.059 0.012 0.000 1.106 198 L HN 1.081 nan 8.230 nan 0.000 0.467 199 T N -2.867 111.833 114.554 0.244 0.000 3.163 199 T HA 0.110 4.460 4.350 -0.001 0.000 0.252 199 T C 0.044 174.855 174.700 0.184 0.000 1.056 199 T CA -0.095 62.131 62.100 0.211 0.000 0.947 199 T CB -0.368 68.622 68.868 0.202 0.000 1.016 199 T HN 0.632 nan 8.240 nan 0.000 0.554 200 H N 0.238 119.180 119.070 -0.215 0.000 2.930 200 H HA 0.513 5.068 4.556 -0.001 0.000 0.371 200 H C -3.094 171.618 175.328 -1.026 0.000 1.169 200 H CA -1.716 53.892 56.048 -0.733 0.000 1.157 200 H CB 1.958 31.381 29.762 -0.564 0.000 1.789 200 H HN -0.141 nan 8.280 nan 0.000 0.547 201 P HA -0.049 nan 4.420 nan 0.000 0.266 201 P C -2.065 174.556 177.300 -1.131 0.000 1.186 201 P CA -0.629 61.403 63.100 -1.781 0.000 0.767 201 P CB 0.442 30.641 31.700 -2.502 0.000 0.820 202 P HA 0.016 nan 4.420 nan 0.000 0.242 202 P C 0.226 177.047 177.300 -0.798 0.000 1.197 202 P CA 0.445 62.955 63.100 -0.982 0.000 0.765 202 P CB -0.105 30.985 31.700 -1.017 0.000 0.936 203 L N -3.642 117.187 121.223 -0.656 0.000 4.001 203 L HA -0.234 4.105 4.340 -0.001 0.000 0.413 203 L C -0.191 176.628 176.870 -0.085 0.000 1.185 203 L CA 0.038 54.694 54.840 -0.307 0.000 0.963 203 L CB -2.923 38.998 42.059 -0.230 0.000 1.976 203 L HN 0.028 nan 8.230 nan 0.000 0.939 204 Y N 0.832 121.109 120.300 -0.040 0.000 2.712 204 Y HA 0.028 4.577 4.550 -0.001 0.000 0.333 204 Y C 1.532 177.453 175.900 0.035 0.000 1.225 204 Y CA -0.203 57.896 58.100 -0.001 0.000 1.499 204 Y CB 0.112 38.561 38.460 -0.019 0.000 1.288 204 Y HN 0.141 nan 8.280 nan 0.000 0.575 205 E N 1.184 121.518 120.200 0.223 0.000 2.122 205 E HA 0.118 4.467 4.350 -0.001 0.000 0.288 205 E C 0.133 176.812 176.600 0.132 0.000 1.260 205 E CA -0.003 56.497 56.400 0.167 0.000 1.344 205 E CB -0.083 29.704 29.700 0.144 0.000 1.337 205 E HN 0.610 nan 8.360 nan 0.000 0.484 206 S N -1.055 114.723 115.700 0.130 0.000 2.730 206 S HA 0.164 4.634 4.470 -0.001 0.000 0.244 206 S C 0.325 174.962 174.600 0.062 0.000 1.022 206 S CA -0.486 57.767 58.200 0.089 0.000 1.014 206 S CB 0.511 63.753 63.200 0.070 0.000 0.963 206 S HN 0.029 nan 8.310 nan 0.000 0.540 207 V N 2.400 122.328 119.914 0.023 0.000 2.398 207 V HA 0.461 4.581 4.120 -0.001 0.000 0.286 207 V C -0.112 175.876 176.094 -0.177 0.000 1.026 207 V CA -0.360 61.846 62.300 -0.156 0.000 0.868 207 V CB 1.443 33.026 31.823 -0.399 0.000 0.982 207 V HN 0.345 nan 8.190 nan 0.000 0.443 208 T N 4.824 119.271 114.554 -0.179 0.000 2.738 208 T HA 0.310 4.660 4.350 -0.001 0.000 0.298 208 T C -0.482 174.091 174.700 -0.211 0.000 0.962 208 T CA -0.090 61.964 62.100 -0.078 0.000 0.972 208 T CB 0.078 69.044 68.868 0.165 0.000 0.928 208 T HN 0.560 nan 8.240 nan 0.000 0.474 209 W N 3.659 124.809 121.300 -0.249 0.000 2.261 209 W HA 0.497 5.157 4.660 -0.000 0.000 0.323 209 W C -0.005 176.471 176.519 -0.073 0.000 1.243 209 W CA -0.909 56.305 57.345 -0.218 0.000 1.210 209 W CB 0.639 29.841 29.460 -0.429 0.000 1.149 209 W HN 0.322 nan 8.180 nan 0.000 0.562 210 I N 6.198 126.910 120.570 0.236 0.000 2.466 210 I HA 0.203 4.373 4.170 -0.001 0.000 0.279 210 I C -0.710 175.570 176.117 0.271 0.000 1.033 210 I CA -1.005 60.389 61.300 0.156 0.000 1.123 210 I CB 0.266 38.194 38.000 -0.121 0.000 1.237 210 I HN 0.180 nan 8.210 nan 0.000 0.460 211 I N 4.815 125.625 120.570 0.399 0.000 2.321 211 I HA 0.275 4.444 4.170 -0.001 0.000 0.291 211 I C 0.514 176.864 176.117 0.388 0.000 0.998 211 I CA -0.393 61.131 61.300 0.373 0.000 1.227 211 I CB 1.384 39.628 38.000 0.407 0.000 1.368 211 I HN 0.423 nan 8.210 nan 0.000 0.466 212 C N 6.218 125.657 119.300 0.231 0.000 2.601 212 C HA 0.102 4.561 4.460 -0.001 0.000 0.409 212 C C 2.010 176.997 174.990 -0.005 0.000 1.293 212 C CA -0.578 58.492 59.018 0.087 0.000 2.101 212 C CB 0.397 28.164 27.740 0.045 0.000 2.639 212 C HN 0.911 nan 8.230 nan 0.000 0.592 213 K N 1.708 121.903 120.400 -0.342 0.000 2.228 213 K HA 0.016 4.336 4.320 -0.001 0.000 0.202 213 K C 0.542 177.020 176.600 -0.202 0.000 1.051 213 K CA 0.991 56.960 56.287 -0.530 0.000 0.960 213 K CB 0.278 32.102 32.500 -1.126 0.000 0.743 213 K HN 0.764 nan 8.250 nan 0.000 0.458 214 E N 2.050 122.135 120.200 -0.190 0.000 2.259 214 E HA 0.064 4.414 4.350 -0.001 0.000 0.281 214 E C -0.775 175.783 176.600 -0.071 0.000 1.027 214 E CA -0.561 55.769 56.400 -0.118 0.000 0.838 214 E CB 1.124 30.753 29.700 -0.119 0.000 1.066 214 E HN 0.433 nan 8.360 nan 0.000 0.401 215 S N 3.964 119.620 115.700 -0.073 0.000 2.707 215 S HA 0.606 5.075 4.470 -0.001 0.000 0.276 215 S C 0.218 174.808 174.600 -0.017 0.000 1.179 215 S CA -0.885 57.268 58.200 -0.079 0.000 0.992 215 S CB 0.717 63.818 63.200 -0.164 0.000 1.030 215 S HN 0.522 nan 8.310 nan 0.000 0.554 216 I N -1.249 119.331 120.570 0.018 0.000 2.846 216 I HA 0.725 4.894 4.170 -0.001 0.000 0.307 216 I C -0.096 176.061 176.117 0.066 0.000 1.053 216 I CA -1.072 60.257 61.300 0.048 0.000 1.050 216 I CB 2.189 40.236 38.000 0.077 0.000 1.239 216 I HN 0.783 nan 8.210 nan 0.000 0.439 217 S N 2.969 118.707 115.700 0.063 0.000 2.693 217 S HA 0.799 5.269 4.470 -0.001 0.000 0.276 217 S C -0.476 174.163 174.600 0.065 0.000 1.192 217 S CA -0.572 57.667 58.200 0.065 0.000 0.994 217 S CB 1.954 65.182 63.200 0.046 0.000 1.012 217 S HN 1.007 nan 8.310 nan 0.000 0.550 218 V N 1.113 121.056 119.914 0.049 0.000 2.950 218 V HA 0.564 4.684 4.120 -0.001 0.000 0.295 218 V C -0.350 175.738 176.094 -0.010 0.000 1.297 218 V CA -0.090 62.216 62.300 0.010 0.000 0.962 218 V CB 1.934 33.778 31.823 0.035 0.000 1.081 218 V HN 1.451 nan 8.190 nan 0.000 0.432 219 S N 4.183 119.850 115.700 -0.054 0.000 2.652 219 S HA 0.402 4.871 4.470 -0.001 0.000 0.270 219 S C 1.161 175.718 174.600 -0.071 0.000 1.243 219 S CA 0.214 58.383 58.200 -0.052 0.000 0.999 219 S CB 1.556 64.719 63.200 -0.062 0.000 0.973 219 S HN 1.010 nan 8.310 nan 0.000 0.544 220 S N 1.123 116.793 115.700 -0.050 0.000 2.399 220 S HA -0.101 4.369 4.470 -0.001 0.000 0.231 220 S C 1.541 176.087 174.600 -0.090 0.000 1.022 220 S CA 1.567 59.736 58.200 -0.052 0.000 0.983 220 S CB -0.539 62.643 63.200 -0.029 0.000 0.803 220 S HN 0.814 nan 8.310 nan 0.000 0.480 221 E N 1.526 121.665 120.200 -0.101 0.000 2.107 221 E HA -0.036 4.313 4.350 -0.001 0.000 0.191 221 E C 2.201 178.678 176.600 -0.204 0.000 0.982 221 E CA 0.739 57.064 56.400 -0.126 0.000 0.809 221 E CB -0.253 29.386 29.700 -0.101 0.000 0.756 221 E HN 0.535 nan 8.360 nan 0.000 0.459 222 Q N 0.019 119.673 119.800 -0.243 0.000 2.124 222 Q HA -0.081 4.259 4.340 -0.001 0.000 0.202 222 Q C 2.160 177.789 176.000 -0.619 0.000 0.977 222 Q CA 0.909 56.467 55.803 -0.408 0.000 0.850 222 Q CB -0.117 28.398 28.738 -0.372 0.000 0.901 222 Q HN 0.294 nan 8.270 nan 0.000 0.429 223 L N 0.087 121.062 121.223 -0.413 0.000 2.046 223 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 223 L C 2.515 179.188 176.870 -0.328 0.000 1.077 223 L CA 0.912 55.547 54.840 -0.342 0.000 0.747 223 L CB -0.609 41.389 42.059 -0.101 0.000 0.896 223 L HN 0.217 nan 8.230 nan 0.000 0.432 224 A N -0.537 122.139 122.820 -0.240 0.000 1.940 224 A HA -0.281 4.039 4.320 -0.001 0.000 0.219 224 A C 2.230 179.682 177.584 -0.220 0.000 1.176 224 A CA 1.720 53.651 52.037 -0.175 0.000 0.631 224 A CB -0.485 18.440 19.000 -0.126 0.000 0.814 224 A HN 0.490 nan 8.150 nan 0.000 0.446 225 Q N -1.591 118.019 119.800 -0.317 0.000 2.084 225 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 225 Q C 1.890 177.713 176.000 -0.294 0.000 0.978 225 Q CA 1.534 57.151 55.803 -0.310 0.000 0.844 225 Q CB -0.307 28.198 28.738 -0.389 0.000 0.898 225 Q HN 0.692 nan 8.270 nan 0.000 0.426 226 F N 0.865 120.504 119.950 -0.518 0.000 2.069 226 F HA -0.174 4.352 4.527 -0.001 0.000 0.298 226 F C 2.279 177.627 175.800 -0.754 0.000 1.113 226 F CA 1.298 58.752 58.000 -0.909 0.000 1.214 226 F CB -0.609 37.382 39.000 -1.682 0.000 0.978 226 F HN 0.025 nan 8.300 nan 0.000 0.474 227 R N 0.018 120.302 120.500 -0.360 0.000 2.237 227 R HA -0.077 4.263 4.340 -0.001 0.000 0.219 227 R C 2.036 178.363 176.300 0.044 0.000 1.080 227 R CA 1.249 57.339 56.100 -0.018 0.000 0.995 227 R CB -0.709 29.612 30.300 0.037 0.000 0.875 227 R HN 0.364 nan 8.270 nan 0.000 0.462 228 S N 0.166 115.846 115.700 -0.033 0.000 2.562 228 S HA 0.023 4.492 4.470 -0.001 0.000 0.221 228 S C 0.773 175.380 174.600 0.012 0.000 0.975 228 S CA -0.304 57.890 58.200 -0.011 0.000 0.918 228 S CB -0.042 63.126 63.200 -0.053 0.000 0.772 228 S HN 0.054 nan 8.310 nan 0.000 0.531 229 L N 2.338 123.582 121.223 0.036 0.000 2.461 229 L HA 0.416 4.755 4.340 -0.001 0.000 0.272 229 L C -0.399 176.533 176.870 0.104 0.000 1.197 229 L CA -0.071 54.806 54.840 0.061 0.000 0.836 229 L CB 0.468 42.601 42.059 0.123 0.000 1.105 229 L HN 0.313 nan 8.230 nan 0.000 0.477 230 L N 3.353 124.620 121.223 0.074 0.000 2.322 230 L HA 0.386 4.726 4.340 -0.001 0.000 0.279 230 L C 1.024 177.946 176.870 0.087 0.000 1.036 230 L CA -0.251 54.635 54.840 0.078 0.000 0.807 230 L CB 1.562 43.650 42.059 0.048 0.000 1.226 230 L HN 0.804 nan 8.230 nan 0.000 0.433 231 S N -0.284 115.475 115.700 0.099 0.000 2.575 231 S HA 0.033 4.503 4.470 -0.001 0.000 0.215 231 S C 0.361 175.009 174.600 0.080 0.000 0.966 231 S CA -0.444 57.818 58.200 0.103 0.000 0.911 231 S CB -0.638 62.640 63.200 0.129 0.000 0.780 231 S HN 0.819 nan 8.310 nan 0.000 0.514 232 N N 1.134 119.872 118.700 0.062 0.000 2.482 232 N HA 0.486 5.225 4.740 -0.001 0.000 0.279 232 N C -0.208 175.322 175.510 0.033 0.000 1.182 232 N CA -0.710 52.368 53.050 0.047 0.000 0.969 232 N CB 1.132 39.644 38.487 0.042 0.000 1.201 232 N HN 0.127 nan 8.380 nan 0.000 0.523 233 V N -2.485 117.444 119.914 0.025 0.000 2.834 233 V HA 0.283 4.402 4.120 -0.001 0.000 0.301 233 V C 0.553 176.654 176.094 0.012 0.000 1.066 233 V CA -1.021 61.288 62.300 0.016 0.000 1.052 233 V CB 0.826 32.656 31.823 0.011 0.000 1.021 233 V HN 0.924 nan 8.190 nan 0.000 0.480 234 E N 2.270 122.474 120.200 0.007 0.000 2.608 234 E HA 0.310 4.660 4.350 -0.001 0.000 0.259 234 E C 1.242 177.845 176.600 0.006 0.000 0.951 234 E CA 1.150 57.553 56.400 0.005 0.000 0.945 234 E CB -0.059 29.641 29.700 0.000 0.000 0.916 234 E HN 1.507 nan 8.360 nan 0.000 0.477 235 G N 4.116 112.920 108.800 0.006 0.000 2.313 235 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.215 235 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.215 235 G C -0.011 174.895 174.900 0.009 0.000 1.023 235 G CA 0.096 45.200 45.100 0.006 0.000 0.626 235 G HN 0.637 nan 8.290 nan 0.000 0.503 236 D N 0.633 121.041 120.400 0.012 0.000 2.398 236 D HA 0.428 5.067 4.640 -0.001 0.000 0.247 236 D C 0.645 176.956 176.300 0.018 0.000 1.227 236 D CA -0.344 53.665 54.000 0.016 0.000 0.980 236 D CB 0.263 41.074 40.800 0.019 0.000 1.106 236 D HN 0.316 nan 8.370 nan 0.000 0.493 237 N N -0.504 118.209 118.700 0.021 0.000 2.454 237 N HA 0.205 4.945 4.740 -0.001 0.000 0.260 237 N C -0.949 174.579 175.510 0.029 0.000 1.218 237 N CA -0.302 52.762 53.050 0.023 0.000 0.904 237 N CB 0.444 38.946 38.487 0.025 0.000 1.065 237 N HN 0.367 nan 8.380 nan 0.000 0.462 238 A N 3.001 125.838 122.820 0.028 0.000 2.548 238 A HA 0.241 4.560 4.320 -0.001 0.000 0.247 238 A C -0.410 177.201 177.584 0.045 0.000 1.067 238 A CA -0.144 51.913 52.037 0.034 0.000 0.757 238 A CB 0.036 19.053 19.000 0.028 0.000 0.996 238 A HN 0.517 nan 8.150 nan 0.000 0.504 239 V N 6.672 126.620 119.914 0.056 0.000 2.340 239 V HA 0.241 4.360 4.120 -0.001 0.000 0.277 239 V C -2.399 173.748 176.094 0.089 0.000 1.017 239 V CA -1.391 60.952 62.300 0.071 0.000 0.820 239 V CB 1.347 33.214 31.823 0.073 0.000 1.028 239 V HN 0.762 nan 8.190 nan 0.000 0.436 240 P HA 0.138 nan 4.420 nan 0.000 0.267 240 P C -0.007 177.392 177.300 0.166 0.000 1.200 240 P CA 0.161 63.333 63.100 0.121 0.000 0.772 240 P CB 0.445 32.211 31.700 0.110 0.000 0.855 241 M N 3.165 122.902 119.600 0.228 0.000 2.497 241 M HA 0.072 4.551 4.480 -0.001 0.000 0.336 241 M C 1.222 177.781 176.300 0.431 0.000 1.378 241 M CA 0.438 55.920 55.300 0.303 0.000 1.375 241 M CB 0.052 32.922 32.600 0.451 0.000 1.337 241 M HN 0.404 nan 8.290 nan 0.000 0.461 242 Q N 1.174 121.155 119.800 0.302 0.000 2.172 242 Q HA -0.065 4.274 4.340 -0.001 0.000 0.200 242 Q C -0.178 176.111 176.000 0.481 0.000 0.964 242 Q CA 1.078 57.116 55.803 0.392 0.000 0.855 242 Q CB 0.172 29.122 28.738 0.354 0.000 0.918 242 Q HN 0.803 nan 8.270 nan 0.000 0.444 243 H N -2.735 116.399 119.070 0.107 0.000 3.060 243 H HA 0.335 4.890 4.556 -0.000 0.000 0.330 243 H C -1.177 173.851 175.328 -0.500 0.000 1.305 243 H CA -1.029 54.914 56.048 -0.175 0.000 1.209 243 H CB 0.366 30.154 29.762 0.042 0.000 1.913 243 H HN -0.003 nan 8.280 nan 0.000 0.534 244 N N 0.834 119.054 118.700 -0.800 0.000 2.453 244 N HA 0.088 4.828 4.740 -0.001 0.000 0.267 244 N C -1.612 173.402 175.510 -0.827 0.000 1.482 244 N CA -0.586 51.592 53.050 -1.455 0.000 0.841 244 N CB -0.787 36.926 38.487 -1.290 0.000 1.408 244 N HN 0.848 nan 8.380 nan 0.000 0.490 245 N N -0.492 118.069 118.700 -0.232 0.000 2.421 245 N HA 0.288 5.028 4.740 -0.001 0.000 0.285 245 N C -0.543 175.077 175.510 0.183 0.000 1.027 245 N CA -0.953 52.122 53.050 0.041 0.000 0.918 245 N CB 1.909 40.437 38.487 0.069 0.000 1.152 245 N HN 0.119 nan 8.380 nan 0.000 0.485 246 R N 2.041 122.660 120.500 0.197 0.000 2.410 246 R HA 0.344 4.684 4.340 -0.001 0.000 0.288 246 R C -2.395 173.911 176.300 0.010 0.000 1.051 246 R CA -1.605 54.579 56.100 0.141 0.000 1.021 246 R CB 0.580 30.999 30.300 0.199 0.000 1.032 246 R HN 0.452 nan 8.270 nan 0.000 0.481 247 P HA -0.012 nan 4.420 nan 0.000 0.269 247 P C -0.696 176.553 177.300 -0.084 0.000 1.215 247 P CA 0.010 63.072 63.100 -0.063 0.000 0.780 247 P CB 0.545 32.195 31.700 -0.083 0.000 0.898 248 T N 0.276 114.771 114.554 -0.100 0.000 2.926 248 T HA 0.185 4.535 4.350 -0.001 0.000 0.307 248 T C -0.001 174.635 174.700 -0.106 0.000 1.059 248 T CA -0.594 61.425 62.100 -0.135 0.000 1.122 248 T CB 0.209 68.996 68.868 -0.136 0.000 0.972 248 T HN 0.241 nan 8.240 nan 0.000 0.545 249 Q N 1.053 120.786 119.800 -0.111 0.000 2.351 249 Q HA 0.453 4.793 4.340 -0.001 0.000 0.273 249 Q C -2.691 173.267 176.000 -0.071 0.000 1.077 249 Q CA -2.501 53.261 55.803 -0.068 0.000 0.843 249 Q CB 0.953 29.672 28.738 -0.032 0.000 1.367 249 Q HN 0.493 nan 8.270 nan 0.000 0.449 250 P HA 0.080 nan 4.420 nan 0.000 0.264 250 P C 0.561 177.840 177.300 -0.035 0.000 1.193 250 P CA 0.170 63.246 63.100 -0.040 0.000 0.763 250 P CB 0.559 32.246 31.700 -0.021 0.000 0.810 251 L N 2.713 123.904 121.223 -0.053 0.000 2.141 251 L HA -0.106 4.234 4.340 -0.001 0.000 0.209 251 L C 0.864 177.734 176.870 -0.000 0.000 1.094 251 L CA 0.886 55.699 54.840 -0.046 0.000 0.763 251 L CB -0.448 41.566 42.059 -0.075 0.000 0.908 251 L HN 0.533 nan 8.230 nan 0.000 0.437 252 K N 0.205 120.604 120.400 -0.003 0.000 3.278 252 K HA -0.268 4.052 4.320 -0.001 0.000 0.270 252 K C 0.883 177.495 176.600 0.020 0.000 0.955 252 K CA 0.195 56.489 56.287 0.012 0.000 0.723 252 K CB -1.796 30.718 32.500 0.024 0.000 1.382 252 K HN 0.662 nan 8.250 nan 0.000 0.461 253 G N -0.304 108.503 108.800 0.011 0.000 2.268 253 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.240 253 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.240 253 G C 0.222 175.139 174.900 0.028 0.000 1.010 253 G CA 0.320 45.431 45.100 0.018 0.000 0.618 253 G HN 0.410 nan 8.290 nan 0.000 0.516 254 R N 1.061 121.586 120.500 0.041 0.000 2.698 254 R HA 0.410 4.750 4.340 -0.001 0.000 0.266 254 R C -0.166 176.162 176.300 0.047 0.000 1.026 254 R CA 1.033 57.174 56.100 0.069 0.000 1.102 254 R CB 0.240 30.609 30.300 0.114 0.000 0.978 254 R HN 0.201 nan 8.270 nan 0.000 0.436 255 T N 2.173 116.769 114.554 0.070 0.000 2.797 255 T HA 0.260 4.610 4.350 -0.001 0.000 0.279 255 T C -0.408 174.346 174.700 0.090 0.000 0.991 255 T CA -0.640 61.491 62.100 0.052 0.000 0.979 255 T CB 1.539 70.433 68.868 0.044 0.000 0.943 255 T HN 0.157 nan 8.240 nan 0.000 0.444 256 V N 5.257 125.203 119.914 0.053 0.000 2.385 256 V HA 0.362 4.482 4.120 -0.001 0.000 0.269 256 V C 0.607 176.774 176.094 0.121 0.000 1.043 256 V CA -0.648 61.715 62.300 0.104 0.000 0.906 256 V CB 0.550 32.355 31.823 -0.031 0.000 0.995 256 V HN 0.698 nan 8.190 nan 0.000 0.467 257 R N 2.951 123.549 120.500 0.164 0.000 2.500 257 R HA 0.792 5.132 4.340 -0.001 0.000 0.277 257 R C -0.203 176.165 176.300 0.113 0.000 1.026 257 R CA -0.373 55.781 56.100 0.091 0.000 1.058 257 R CB 1.592 31.915 30.300 0.038 0.000 1.078 257 R HN 0.782 nan 8.270 nan 0.000 0.509 258 A N 0.543 123.333 122.820 -0.049 0.000 2.342 258 A HA 0.284 4.604 4.320 -0.001 0.000 0.323 258 A C 0.547 177.893 177.584 -0.395 0.000 1.125 258 A CA -0.723 51.153 52.037 -0.270 0.000 0.785 258 A CB 1.415 20.119 19.000 -0.494 0.000 1.221 258 A HN 0.817 nan 8.150 nan 0.000 0.463 259 S N 0.838 116.221 115.700 -0.527 0.000 2.593 259 S HA 0.346 4.816 4.470 -0.001 0.000 0.217 259 S C 0.209 174.806 174.600 -0.005 0.000 0.966 259 S CA 0.398 58.319 58.200 -0.464 0.000 0.914 259 S CB -0.836 61.742 63.200 -1.036 0.000 0.776 259 S HN 1.191 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.897 119.950 -0.089 0.000 2.286 260 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 260 F CA 0.000 57.966 58.000 -0.056 0.000 1.383 260 F CB 0.000 38.891 39.000 -0.182 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574