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 1zsc_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAQLHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.287 175.328 -0.069 0.000 0.993 4 H CA 0.000 56.000 56.048 -0.080 0.000 1.023 4 H CB 0.000 29.771 29.762 0.015 0.000 1.292 5 W N 3.395 124.666 121.300 -0.049 0.000 2.184 5 W HA 0.626 5.295 4.660 0.015 0.000 0.338 5 W C -0.167 176.243 176.519 -0.182 0.000 1.257 5 W CA 0.230 57.537 57.345 -0.062 0.000 1.243 5 W CB 0.858 30.133 29.460 -0.309 0.000 1.122 5 W HN 0.472 nan 8.180 nan 0.000 0.585 6 G N 0.985 109.860 108.800 0.125 0.000 2.588 6 G HA2 0.370 4.315 3.960 -0.024 0.000 0.281 6 G HA3 0.370 4.315 3.960 -0.024 0.000 0.281 6 G C -1.882 172.914 174.900 -0.173 0.000 1.223 6 G CA -0.730 44.224 45.100 -0.243 0.000 0.871 6 G HN 0.452 nan 8.290 nan 0.000 0.492 7 Y N 0.851 121.123 120.300 -0.047 0.000 2.682 7 Y HA 0.472 5.000 4.550 -0.037 0.000 0.251 7 Y C 1.475 177.315 175.900 -0.100 0.000 1.172 7 Y CA -0.173 57.915 58.100 -0.020 0.000 1.186 7 Y CB 0.982 39.432 38.460 -0.016 0.000 1.216 7 Y HN 0.646 nan 8.280 nan 0.000 0.540 8 G N 0.570 109.361 108.800 -0.016 0.000 2.557 8 G HA2 0.158 4.103 3.960 -0.024 0.000 0.292 8 G HA3 0.158 4.103 3.960 -0.024 0.000 0.292 8 G C 0.987 175.860 174.900 -0.045 0.000 1.237 8 G CA -0.521 44.562 45.100 -0.028 0.000 0.978 8 G HN 0.124 nan 8.290 nan 0.000 0.498 9 K N -0.713 119.628 120.400 -0.099 0.000 2.147 9 K HA -0.135 4.170 4.320 -0.024 0.000 0.205 9 K C 1.415 177.842 176.600 -0.288 0.000 1.049 9 K CA 1.747 57.917 56.287 -0.195 0.000 0.936 9 K CB -0.425 31.897 32.500 -0.297 0.000 0.722 9 K HN 0.663 nan 8.250 nan 0.000 0.446 10 H N 0.514 119.535 119.070 -0.081 0.000 2.592 10 H HA 0.100 4.640 4.556 -0.027 0.000 0.265 10 H C 0.551 175.539 175.328 -0.565 0.000 0.955 10 H CA 0.748 56.622 56.048 -0.291 0.000 1.175 10 H CB 0.314 29.977 29.762 -0.164 0.000 1.433 10 H HN 0.504 nan 8.280 nan 0.000 0.537 11 N N -0.472 118.121 118.700 -0.179 0.000 2.232 11 N HA 0.102 4.827 4.740 -0.024 0.000 0.240 11 N C 0.536 176.185 175.510 0.231 0.000 1.307 11 N CA 0.151 53.188 53.050 -0.022 0.000 0.859 11 N CB -0.024 38.484 38.487 0.035 0.000 1.260 11 N HN 0.136 nan 8.380 nan 0.000 0.501 12 G N 1.283 110.180 108.800 0.161 0.000 2.553 12 G HA2 0.322 4.267 3.960 -0.024 0.000 0.278 12 G HA3 0.322 4.267 3.960 -0.024 0.000 0.278 12 G C -1.484 173.133 174.900 -0.471 0.000 1.349 12 G CA -1.192 43.917 45.100 0.016 0.000 1.037 12 G HN -0.091 nan 8.290 nan 0.000 0.508 13 P HA -0.152 nan 4.420 nan 0.000 0.218 13 P C 1.602 178.393 177.300 -0.849 0.000 1.152 13 P CA 1.206 63.243 63.100 -1.772 0.000 0.857 13 P CB 0.235 31.260 31.700 -1.125 0.000 0.787 14 E N -1.856 118.074 120.200 -0.449 0.000 2.338 14 E HA -0.158 4.177 4.350 -0.024 0.000 0.197 14 E C 1.560 178.046 176.600 -0.190 0.000 1.007 14 E CA 0.947 57.171 56.400 -0.294 0.000 0.849 14 E CB -0.476 29.035 29.700 -0.315 0.000 0.774 14 E HN 0.561 nan 8.360 nan 0.000 0.506 15 H N -2.151 116.909 119.070 -0.017 0.000 2.654 15 H HA 0.003 4.546 4.556 -0.023 0.000 0.264 15 H C 1.358 176.811 175.328 0.208 0.000 0.954 15 H CA -0.049 56.062 56.048 0.105 0.000 1.199 15 H CB 0.138 29.969 29.762 0.115 0.000 1.446 15 H HN 0.211 nan 8.280 nan 0.000 0.516 16 W N 1.978 123.392 121.300 0.191 0.000 2.331 16 W HA -0.169 4.478 4.660 -0.023 0.000 0.291 16 W C 2.406 179.036 176.519 0.186 0.000 1.214 16 W CA 1.410 58.871 57.345 0.192 0.000 1.228 16 W CB -1.307 28.206 29.460 0.089 0.000 1.135 16 W HN 0.584 nan 8.180 nan 0.000 0.537 17 H N -0.754 118.499 119.070 0.304 0.000 2.457 17 H HA -0.061 4.481 4.556 -0.024 0.000 0.297 17 H C 1.846 177.243 175.328 0.115 0.000 1.092 17 H CA 1.901 58.060 56.048 0.184 0.000 1.309 17 H CB -0.664 29.155 29.762 0.095 0.000 1.382 17 H HN 0.046 nan 8.280 nan 0.000 0.535 18 K N 0.057 120.182 120.400 -0.459 0.000 2.097 18 K HA -0.110 4.195 4.320 -0.024 0.000 0.206 18 K C 1.164 177.635 176.600 -0.216 0.000 1.049 18 K CA 1.533 57.615 56.287 -0.341 0.000 0.933 18 K CB 0.154 32.463 32.500 -0.319 0.000 0.717 18 K HN 0.453 nan 8.250 nan 0.000 0.442 19 D N -0.933 119.318 120.400 -0.248 0.000 2.355 19 D HA 0.038 4.664 4.640 -0.024 0.000 0.206 19 D C -0.307 175.466 176.300 -0.878 0.000 1.010 19 D CA 0.659 54.306 54.000 -0.588 0.000 0.875 19 D CB 0.498 40.819 40.800 -0.799 0.000 0.966 19 D HN 0.031 nan 8.370 nan 0.000 0.512 20 F N 0.127 120.077 119.950 -0.001 0.000 2.686 20 F HA 0.308 4.819 4.527 -0.026 0.000 0.365 20 F C -1.902 173.929 175.800 0.053 0.000 1.196 20 F CA -1.997 56.002 58.000 -0.001 0.000 1.198 20 F CB 1.887 40.855 39.000 -0.053 0.000 1.454 20 F HN -0.255 nan 8.300 nan 0.000 0.539 21 P HA -0.213 nan 4.420 nan 0.000 0.217 21 P C 1.990 179.375 177.300 0.142 0.000 1.148 21 P CA 1.063 64.245 63.100 0.136 0.000 0.828 21 P CB 0.358 32.102 31.700 0.072 0.000 0.783 22 I N -0.304 120.351 120.570 0.141 0.000 2.800 22 I HA -0.179 3.976 4.170 -0.024 0.000 0.266 22 I C 1.884 178.075 176.117 0.123 0.000 1.249 22 I CA 0.513 61.880 61.300 0.112 0.000 1.458 22 I CB -1.049 37.008 38.000 0.095 0.000 1.093 22 I HN -0.148 nan 8.210 nan 0.000 0.466 23 A N -0.214 122.709 122.820 0.173 0.000 2.032 23 A HA -0.228 4.078 4.320 -0.024 0.000 0.221 23 A C 2.103 179.755 177.584 0.115 0.000 1.165 23 A CA 1.620 53.764 52.037 0.179 0.000 0.645 23 A CB -0.507 18.663 19.000 0.284 0.000 0.807 23 A HN 0.506 nan 8.150 nan 0.000 0.453 24 K N -0.164 120.292 120.400 0.092 0.000 2.498 24 K HA 0.239 4.544 4.320 -0.024 0.000 0.207 24 K C 0.906 177.531 176.600 0.042 0.000 1.033 24 K CA 0.061 56.373 56.287 0.041 0.000 1.138 24 K CB 0.482 32.988 32.500 0.011 0.000 0.860 24 K HN 0.410 nan 8.250 nan 0.000 0.490 25 G N 0.800 109.636 108.800 0.060 0.000 2.631 25 G HA2 -0.052 3.893 3.960 -0.024 0.000 0.271 25 G HA3 -0.052 3.893 3.960 -0.024 0.000 0.271 25 G C 0.588 175.519 174.900 0.052 0.000 1.302 25 G CA -0.331 44.802 45.100 0.056 0.000 1.002 25 G HN 0.104 nan 8.290 nan 0.000 0.519 26 E N -0.505 119.727 120.200 0.053 0.000 2.299 26 E HA -0.044 4.291 4.350 -0.024 0.000 0.193 26 E C 1.513 178.158 176.600 0.075 0.000 0.998 26 E CA 0.488 56.920 56.400 0.054 0.000 0.851 26 E CB 0.206 29.934 29.700 0.048 0.000 0.795 26 E HN 0.643 nan 8.360 nan 0.000 0.492 27 R N 0.676 121.233 120.500 0.095 0.000 2.782 27 R HA 0.250 4.575 4.340 -0.024 0.000 0.293 27 R C -0.161 176.241 176.300 0.170 0.000 1.333 27 R CA -0.395 55.789 56.100 0.140 0.000 1.479 27 R CB 0.379 30.765 30.300 0.144 0.000 1.306 27 R HN -0.241 nan 8.270 nan 0.000 0.654 28 Q N 0.865 120.750 119.800 0.142 0.000 2.260 28 Q HA 0.393 4.719 4.340 -0.024 0.000 0.242 28 Q C -0.483 175.614 176.000 0.161 0.000 0.932 28 Q CA -0.192 55.696 55.803 0.142 0.000 0.891 28 Q CB 2.146 30.940 28.738 0.094 0.000 1.222 28 Q HN 0.393 nan 8.270 nan 0.000 0.453 29 S N 1.991 117.785 115.700 0.157 0.000 2.634 29 S HA 0.658 5.114 4.470 -0.024 0.000 0.296 29 S C -2.348 172.234 174.600 -0.030 0.000 1.104 29 S CA -1.126 57.111 58.200 0.063 0.000 0.920 29 S CB 2.085 65.325 63.200 0.066 0.000 1.111 29 S HN 0.456 nan 8.310 nan 0.000 0.493 30 P HA 0.490 nan 4.420 nan 0.000 0.289 30 P C -1.012 176.097 177.300 -0.319 0.000 1.299 30 P CA -0.392 62.369 63.100 -0.564 0.000 0.766 30 P CB 0.532 31.727 31.700 -0.841 0.000 1.226 31 V N -4.624 115.088 119.914 -0.337 0.000 3.159 31 V HA 0.525 4.631 4.120 -0.024 0.000 0.308 31 V C -0.877 175.123 176.094 -0.157 0.000 1.190 31 V CA -1.100 61.057 62.300 -0.238 0.000 1.037 31 V CB 1.467 33.044 31.823 -0.410 0.000 1.060 31 V HN 0.432 nan 8.190 nan 0.000 0.437 32 D N 1.012 121.324 120.400 -0.148 0.000 2.308 32 D HA 0.449 5.074 4.640 -0.024 0.000 0.251 32 D C -0.404 175.785 176.300 -0.184 0.000 1.127 32 D CA -0.088 53.838 54.000 -0.123 0.000 0.876 32 D CB 0.991 41.728 40.800 -0.105 0.000 1.176 32 D HN 0.637 nan 8.370 nan 0.000 0.446 33 I N 3.370 123.807 120.570 -0.221 0.000 2.291 33 I HA 0.114 4.269 4.170 -0.024 0.000 0.290 33 I C -0.013 175.905 176.117 -0.332 0.000 1.050 33 I CA -0.557 60.516 61.300 -0.379 0.000 1.245 33 I CB 0.921 38.512 38.000 -0.682 0.000 1.405 33 I HN 0.343 nan 8.210 nan 0.000 0.478 34 D N 5.020 125.280 120.400 -0.233 0.000 2.393 34 D HA 0.026 4.651 4.640 -0.024 0.000 0.232 34 D C 1.499 177.710 176.300 -0.148 0.000 1.192 34 D CA -0.211 53.708 54.000 -0.134 0.000 0.882 34 D CB 1.122 41.887 40.800 -0.060 0.000 1.038 34 D HN 0.646 nan 8.370 nan 0.000 0.499 35 T N 1.071 115.512 114.554 -0.188 0.000 2.929 35 T HA -0.196 4.139 4.350 -0.024 0.000 0.271 35 T C 1.222 175.802 174.700 -0.200 0.000 1.085 35 T CA 1.228 63.232 62.100 -0.159 0.000 1.125 35 T CB -0.393 68.405 68.868 -0.117 0.000 0.874 35 T HN 0.504 nan 8.240 nan 0.000 0.494 36 H N -0.405 118.689 119.070 0.040 0.000 2.563 36 H HA 0.294 4.835 4.556 -0.024 0.000 0.264 36 H C 1.972 177.314 175.328 0.023 0.000 0.957 36 H CA 0.897 56.967 56.048 0.037 0.000 1.173 36 H CB 0.387 30.163 29.762 0.024 0.000 1.420 36 H HN 0.317 nan 8.280 nan 0.000 0.551 37 T N -0.282 114.326 114.554 0.091 0.000 3.014 37 T HA 0.301 4.636 4.350 -0.024 0.000 0.250 37 T C 0.983 175.703 174.700 0.033 0.000 1.060 37 T CA 0.212 62.344 62.100 0.053 0.000 1.040 37 T CB 0.050 68.934 68.868 0.028 0.000 0.971 37 T HN 0.358 nan 8.240 nan 0.000 0.497 38 A N 1.916 124.754 122.820 0.029 0.000 2.488 38 A HA 0.450 4.755 4.320 -0.024 0.000 0.249 38 A C 0.201 177.820 177.584 0.058 0.000 1.083 38 A CA -0.073 51.998 52.037 0.056 0.000 0.768 38 A CB 0.105 19.181 19.000 0.128 0.000 1.017 38 A HN 0.173 nan 8.150 nan 0.000 0.496 39 K N 2.531 122.960 120.400 0.049 0.000 2.267 39 K HA 0.265 4.570 4.320 -0.024 0.000 0.282 39 K C -0.758 175.836 176.600 -0.010 0.000 1.078 39 K CA -0.340 55.963 56.287 0.028 0.000 0.903 39 K CB -0.058 32.451 32.500 0.015 0.000 1.111 39 K HN 0.557 nan 8.250 nan 0.000 0.475 40 Y N 3.504 123.746 120.300 -0.097 0.000 2.650 40 Y HA 0.120 4.656 4.550 -0.025 0.000 0.331 40 Y C -0.505 175.339 175.900 -0.094 0.000 1.165 40 Y CA 0.149 58.156 58.100 -0.155 0.000 1.473 40 Y CB 0.433 38.797 38.460 -0.159 0.000 1.224 40 Y HN 0.629 nan 8.280 nan 0.000 0.533 41 D N 9.256 129.108 120.400 -0.913 0.000 2.453 41 D HA 0.263 4.888 4.640 -0.024 0.000 0.238 41 D C -2.061 173.713 176.300 -0.877 0.000 1.088 41 D CA -2.528 51.067 54.000 -0.674 0.000 0.854 41 D CB 1.712 42.328 40.800 -0.306 0.000 1.076 41 D HN 0.395 nan 8.370 nan 0.000 0.533 42 P HA -0.086 nan 4.420 nan 0.000 0.230 42 P C 0.815 178.024 177.300 -0.152 0.000 1.158 42 P CA 0.479 63.381 63.100 -0.329 0.000 0.769 42 P CB 0.218 31.902 31.700 -0.028 0.000 0.807 43 S N -1.168 114.442 115.700 -0.149 0.000 2.603 43 S HA 0.079 4.535 4.470 -0.024 0.000 0.220 43 S C 0.918 175.483 174.600 -0.058 0.000 0.967 43 S CA -0.298 57.857 58.200 -0.075 0.000 0.920 43 S CB -0.993 62.173 63.200 -0.056 0.000 0.773 43 S HN 0.061 nan 8.310 nan 0.000 0.529 44 L N 2.356 123.525 121.223 -0.090 0.000 2.360 44 L HA 0.307 4.633 4.340 -0.024 0.000 0.276 44 L C 0.103 176.985 176.870 0.019 0.000 1.121 44 L CA -0.484 54.344 54.840 -0.020 0.000 0.845 44 L CB 0.544 42.574 42.059 -0.050 0.000 1.143 44 L HN 0.052 nan 8.230 nan 0.000 0.452 45 K N 4.477 124.909 120.400 0.054 0.000 2.168 45 K HA 0.321 4.627 4.320 -0.024 0.000 0.258 45 K C -2.268 174.394 176.600 0.102 0.000 1.010 45 K CA -1.239 55.078 56.287 0.050 0.000 0.929 45 K CB 0.027 32.541 32.500 0.023 0.000 0.998 45 K HN 0.234 nan 8.250 nan 0.000 0.479 46 P HA 0.087 nan 4.420 nan 0.000 0.272 46 P C -0.504 176.832 177.300 0.059 0.000 1.223 46 P CA -0.295 62.864 63.100 0.099 0.000 0.784 46 P CB 0.507 32.230 31.700 0.039 0.000 0.923 47 L N 1.129 122.386 121.223 0.055 0.000 2.439 47 L HA 0.221 4.546 4.340 -0.024 0.000 0.269 47 L C 0.769 177.571 176.870 -0.113 0.000 1.179 47 L CA 0.335 55.111 54.840 -0.106 0.000 0.828 47 L CB 0.605 42.554 42.059 -0.184 0.000 1.106 47 L HN 0.358 nan 8.230 nan 0.000 0.467 48 S N 2.451 118.057 115.700 -0.156 0.000 2.669 48 S HA 0.477 4.933 4.470 -0.024 0.000 0.315 48 S C -0.757 173.708 174.600 -0.225 0.000 1.106 48 S CA -0.638 57.470 58.200 -0.152 0.000 1.107 48 S CB 0.854 63.987 63.200 -0.112 0.000 0.990 48 S HN 0.271 nan 8.310 nan 0.000 0.471 49 V N 5.223 124.970 119.914 -0.278 0.000 2.328 49 V HA 0.457 4.563 4.120 -0.024 0.000 0.278 49 V C -0.198 175.663 176.094 -0.388 0.000 1.021 49 V CA -0.566 61.456 62.300 -0.464 0.000 0.838 49 V CB 1.386 32.851 31.823 -0.598 0.000 0.999 49 V HN 0.885 nan 8.190 nan 0.000 0.447 50 S N 5.346 120.871 115.700 -0.292 0.000 2.426 50 S HA 0.447 4.902 4.470 -0.024 0.000 0.236 50 S C -0.382 174.271 174.600 0.088 0.000 1.368 50 S CA -0.410 57.728 58.200 -0.104 0.000 1.154 50 S CB 0.129 63.301 63.200 -0.046 0.000 1.037 50 S HN 0.639 nan 8.310 nan 0.000 0.481 51 Y N 1.818 122.096 120.300 -0.038 0.000 2.681 51 Y HA 0.150 4.687 4.550 -0.022 0.000 0.267 51 Y C 1.609 177.496 175.900 -0.022 0.000 1.166 51 Y CA -1.704 56.373 58.100 -0.038 0.000 1.209 51 Y CB -0.335 38.093 38.460 -0.053 0.000 1.161 51 Y HN 0.587 nan 8.280 nan 0.000 0.534 52 D N -0.994 119.482 120.400 0.126 0.000 2.269 52 D HA -0.130 4.495 4.640 -0.024 0.000 0.208 52 D C 0.817 177.155 176.300 0.063 0.000 0.963 52 D CA 0.899 54.941 54.000 0.071 0.000 0.864 52 D CB 0.187 41.008 40.800 0.036 0.000 0.936 52 D HN 0.238 nan 8.370 nan 0.000 0.505 53 Q N 0.377 120.220 119.800 0.072 0.000 2.188 53 Q HA 0.353 4.678 4.340 -0.024 0.000 0.212 53 Q C 0.057 176.105 176.000 0.080 0.000 0.846 53 Q CA -0.295 55.545 55.803 0.063 0.000 0.989 53 Q CB 1.016 29.784 28.738 0.051 0.000 1.114 53 Q HN 0.303 nan 8.270 nan 0.000 0.488 54 A N 1.027 123.901 122.820 0.090 0.000 2.511 54 A HA 0.246 4.551 4.320 -0.024 0.000 0.242 54 A C 0.089 177.801 177.584 0.214 0.000 1.069 54 A CA 0.536 52.645 52.037 0.121 0.000 0.763 54 A CB 0.235 19.249 19.000 0.024 0.000 1.001 54 A HN 0.082 nan 8.150 nan 0.000 0.498 55 T N 2.716 117.449 114.554 0.297 0.000 2.977 55 T HA 0.421 4.757 4.350 -0.024 0.000 0.346 55 T C 0.241 175.050 174.700 0.183 0.000 1.140 55 T CA -0.084 62.140 62.100 0.206 0.000 1.040 55 T CB 0.339 69.281 68.868 0.125 0.000 1.046 55 T HN 0.911 nan 8.240 nan 0.000 0.494 56 S N 3.159 118.864 115.700 0.009 0.000 2.580 56 S HA 0.520 4.975 4.470 -0.024 0.000 0.274 56 S C 0.813 175.281 174.600 -0.221 0.000 1.329 56 S CA -0.768 57.147 58.200 -0.474 0.000 1.036 56 S CB 0.919 63.869 63.200 -0.416 0.000 0.919 56 S HN 0.575 nan 8.310 nan 0.000 0.515 57 L N 0.582 121.664 121.223 -0.234 0.000 2.663 57 L HA 0.497 4.822 4.340 -0.024 0.000 0.218 57 L C 1.124 177.963 176.870 -0.051 0.000 1.043 57 L CA -0.043 54.737 54.840 -0.101 0.000 0.876 57 L CB 0.185 42.199 42.059 -0.075 0.000 1.263 57 L HN 0.675 nan 8.230 nan 0.000 0.486 58 R N 0.008 120.464 120.500 -0.074 0.000 2.680 58 R HA 0.577 4.902 4.340 -0.024 0.000 0.269 58 R C -1.969 174.271 176.300 -0.100 0.000 1.026 58 R CA -0.573 55.505 56.100 -0.037 0.000 0.889 58 R CB 2.862 33.124 30.300 -0.063 0.000 1.241 58 R HN -0.020 nan 8.270 nan 0.000 0.463 59 I N 3.838 124.328 120.570 -0.133 0.000 2.569 59 I HA 0.536 4.692 4.170 -0.024 0.000 0.296 59 I C -1.758 174.255 176.117 -0.173 0.000 1.028 59 I CA -1.101 60.038 61.300 -0.269 0.000 1.082 59 I CB 1.755 39.413 38.000 -0.570 0.000 1.264 59 I HN 0.617 nan 8.210 nan 0.000 0.429 60 L N 7.553 128.699 121.223 -0.129 0.000 2.455 60 L HA 0.530 4.855 4.340 -0.024 0.000 0.264 60 L C -1.575 175.263 176.870 -0.054 0.000 0.968 60 L CA -0.360 54.425 54.840 -0.093 0.000 0.827 60 L CB 1.872 43.878 42.059 -0.089 0.000 1.317 60 L HN 0.607 nan 8.230 nan 0.000 0.407 61 N N 2.539 121.206 118.700 -0.056 0.000 2.420 61 N HA 0.193 4.918 4.740 -0.024 0.000 0.249 61 N C -0.236 175.225 175.510 -0.081 0.000 1.033 61 N CA -0.180 52.851 53.050 -0.031 0.000 0.944 61 N CB 0.811 39.279 38.487 -0.030 0.000 1.113 61 N HN 0.823 nan 8.380 nan 0.000 0.502 62 N N 3.018 121.622 118.700 -0.159 0.000 2.270 62 N HA 0.165 4.890 4.740 -0.024 0.000 0.198 62 N C 1.069 176.432 175.510 -0.246 0.000 1.117 62 N CA 0.331 53.235 53.050 -0.244 0.000 0.845 62 N CB 0.183 38.434 38.487 -0.394 0.000 0.980 62 N HN 0.649 nan 8.380 nan 0.000 0.486 63 G N 0.548 109.278 108.800 -0.117 0.000 2.241 63 G HA2 -0.344 3.601 3.960 -0.024 0.000 0.244 63 G HA3 -0.344 3.601 3.960 -0.024 0.000 0.244 63 G C 0.770 175.785 174.900 0.192 0.000 0.998 63 G CA 0.575 45.688 45.100 0.023 0.000 0.621 63 G HN 0.709 nan 8.290 nan 0.000 0.519 64 H N -0.989 118.162 119.070 0.135 0.000 3.205 64 H HA 0.723 5.278 4.556 -0.001 0.000 0.252 64 H C 0.885 176.338 175.328 0.207 0.000 1.015 64 H CA 1.081 57.296 56.048 0.278 0.000 1.192 64 H CB 0.366 30.244 29.762 0.193 0.000 1.474 64 H HN 1.458 nan 8.280 nan 0.000 0.484 65 A N 1.087 123.878 122.820 -0.048 0.000 2.467 65 A HA 0.476 4.782 4.320 -0.024 0.000 0.301 65 A C -1.959 175.628 177.584 0.005 0.000 1.126 65 A CA -0.680 51.339 52.037 -0.031 0.000 0.632 65 A CB 0.435 19.353 19.000 -0.136 0.000 1.331 65 A HN 0.233 nan 8.150 nan 0.000 0.482 66 F N 0.190 120.163 119.950 0.039 0.000 2.495 66 F HA 0.776 5.276 4.527 -0.045 0.000 0.327 66 F C -0.462 175.306 175.800 -0.053 0.000 1.103 66 F CA -0.839 57.117 58.000 -0.074 0.000 0.949 66 F CB 1.280 40.194 39.000 -0.143 0.000 1.142 66 F HN 0.506 nan 8.300 nan 0.000 0.457 67 N N 2.029 120.719 118.700 -0.018 0.000 2.321 67 N HA 0.603 5.328 4.740 -0.024 0.000 0.299 67 N C -1.682 173.701 175.510 -0.212 0.000 1.048 67 N CA -1.027 51.954 53.050 -0.115 0.000 0.836 67 N CB 2.755 41.184 38.487 -0.097 0.000 1.269 67 N HN 0.422 nan 8.380 nan 0.000 0.486 68 V N 1.991 121.623 119.914 -0.471 0.000 2.398 68 V HA 0.240 4.346 4.120 -0.024 0.000 0.286 68 V C -0.108 175.721 176.094 -0.440 0.000 1.026 68 V CA -0.458 61.488 62.300 -0.589 0.000 0.868 68 V CB 1.281 32.481 31.823 -1.039 0.000 0.982 68 V HN 0.664 nan 8.190 nan 0.000 0.443 69 E N 3.540 123.530 120.200 -0.350 0.000 2.214 69 E HA 0.642 4.977 4.350 -0.024 0.000 0.274 69 E C -1.451 174.916 176.600 -0.387 0.000 0.977 69 E CA -0.384 55.889 56.400 -0.212 0.000 0.827 69 E CB 2.001 31.621 29.700 -0.132 0.000 1.130 69 E HN 0.496 nan 8.360 nan 0.000 0.394 70 F N 0.445 120.384 119.950 -0.019 0.000 2.579 70 F HA 0.187 4.701 4.527 -0.023 0.000 0.324 70 F C 0.128 175.947 175.800 0.032 0.000 1.058 70 F CA -1.042 56.968 58.000 0.017 0.000 0.944 70 F CB 1.398 40.403 39.000 0.009 0.000 1.245 70 F HN 0.295 nan 8.300 nan 0.000 0.477 71 D N 1.593 122.122 120.400 0.215 0.000 2.339 71 D HA 0.084 4.709 4.640 -0.024 0.000 0.256 71 D C -0.183 176.230 176.300 0.189 0.000 1.214 71 D CA -0.025 54.069 54.000 0.155 0.000 0.877 71 D CB 0.476 41.345 40.800 0.116 0.000 1.111 71 D HN 0.540 nan 8.370 nan 0.000 0.478 72 D N 1.193 121.716 120.400 0.206 0.000 2.670 72 D HA -0.032 4.593 4.640 -0.024 0.000 0.255 72 D C 0.557 177.018 176.300 0.269 0.000 1.286 72 D CA -0.261 53.890 54.000 0.252 0.000 0.830 72 D CB -0.355 40.698 40.800 0.421 0.000 1.065 72 D HN 0.186 nan 8.370 nan 0.000 0.486 73 S N -1.151 114.658 115.700 0.182 0.000 2.558 73 S HA 0.100 4.555 4.470 -0.024 0.000 0.217 73 S C 0.673 175.348 174.600 0.125 0.000 0.975 73 S CA -0.045 58.252 58.200 0.161 0.000 0.912 73 S CB 0.119 63.386 63.200 0.112 0.000 0.776 73 S HN 0.293 nan 8.310 nan 0.000 0.526 74 Q N -0.124 119.735 119.800 0.098 0.000 2.534 74 Q HA 0.296 4.621 4.340 -0.024 0.000 0.290 74 Q C -1.912 174.104 176.000 0.026 0.000 0.991 74 Q CA -0.883 54.953 55.803 0.056 0.000 0.783 74 Q CB 1.081 29.848 28.738 0.049 0.000 1.470 74 Q HN 0.011 nan 8.270 nan 0.000 0.406 75 D N 1.699 122.097 120.400 -0.003 0.000 2.745 75 D HA 0.009 4.634 4.640 -0.024 0.000 0.229 75 D C 0.371 176.675 176.300 0.008 0.000 1.088 75 D CA 0.476 54.462 54.000 -0.024 0.000 1.054 75 D CB 0.153 40.931 40.800 -0.036 0.000 1.132 75 D HN 0.324 nan 8.370 nan 0.000 0.464 76 K N -0.413 120.004 120.400 0.028 0.000 2.308 76 K HA 0.317 4.622 4.320 -0.024 0.000 0.197 76 K C 0.616 177.254 176.600 0.063 0.000 1.049 76 K CA -0.044 56.271 56.287 0.047 0.000 0.991 76 K CB 0.745 33.281 32.500 0.061 0.000 0.836 76 K HN 0.058 nan 8.250 nan 0.000 0.500 77 A N 1.757 124.610 122.820 0.056 0.000 2.457 77 A HA 0.575 4.880 4.320 -0.024 0.000 0.283 77 A C -0.691 176.993 177.584 0.167 0.000 1.166 77 A CA -0.720 51.384 52.037 0.112 0.000 0.740 77 A CB 0.880 19.797 19.000 -0.138 0.000 1.181 77 A HN 0.141 nan 8.150 nan 0.000 0.446 78 V N 0.419 120.458 119.914 0.208 0.000 3.074 78 V HA 0.945 5.050 4.120 -0.024 0.000 0.314 78 V C -1.166 174.959 176.094 0.052 0.000 1.117 78 V CA -1.048 61.331 62.300 0.131 0.000 1.014 78 V CB 1.830 33.661 31.823 0.014 0.000 1.057 78 V HN 1.046 nan 8.190 nan 0.000 0.438 79 L N 2.964 124.158 121.223 -0.048 0.000 2.385 79 L HA 0.869 5.194 4.340 -0.024 0.000 0.273 79 L C -0.431 176.339 176.870 -0.167 0.000 0.990 79 L CA -0.063 54.630 54.840 -0.246 0.000 0.821 79 L CB 1.549 43.232 42.059 -0.627 0.000 1.279 79 L HN 1.107 nan 8.230 nan 0.000 0.412 80 K N 3.141 123.436 120.400 -0.174 0.000 2.466 80 K HA 0.917 5.222 4.320 -0.024 0.000 0.277 80 K C -0.127 176.388 176.600 -0.141 0.000 1.039 80 K CA -0.478 55.742 56.287 -0.112 0.000 0.904 80 K CB 1.079 33.546 32.500 -0.054 0.000 1.506 80 K HN 0.998 nan 8.250 nan 0.000 0.441 81 G N -0.532 108.210 108.800 -0.096 0.000 2.584 81 G HA2 0.152 4.097 3.960 -0.024 0.000 0.229 81 G HA3 0.152 4.097 3.960 -0.024 0.000 0.229 81 G C 0.568 175.403 174.900 -0.109 0.000 1.320 81 G CA 0.672 45.723 45.100 -0.082 0.000 0.891 81 G HN 1.727 nan 8.290 nan 0.000 0.573 82 G N -0.527 108.238 108.800 -0.059 0.000 2.596 82 G HA2 -0.054 3.891 3.960 -0.024 0.000 0.295 82 G HA3 -0.054 3.891 3.960 -0.024 0.000 0.295 82 G C -0.349 174.547 174.900 -0.007 0.000 1.240 82 G CA 1.747 46.827 45.100 -0.033 0.000 0.985 82 G HN 1.588 nan 8.290 nan 0.000 0.555 83 P HA 0.254 nan 4.420 nan 0.000 0.255 83 P C 0.644 177.908 177.300 -0.060 0.000 1.248 83 P CA 0.210 63.299 63.100 -0.018 0.000 0.807 83 P CB -0.010 31.691 31.700 0.002 0.000 1.150 84 L N 0.328 121.484 121.223 -0.112 0.000 2.375 84 L HA 0.345 4.671 4.340 -0.024 0.000 0.271 84 L C -0.047 176.833 176.870 0.017 0.000 1.107 84 L CA -0.303 54.487 54.840 -0.084 0.000 0.806 84 L CB 0.392 42.316 42.059 -0.224 0.000 1.146 84 L HN -0.229 nan 8.230 nan 0.000 0.447 85 D N 1.041 121.501 120.400 0.100 0.000 2.375 85 D HA 0.640 5.265 4.640 -0.024 0.000 0.247 85 D C 0.145 176.509 176.300 0.107 0.000 1.061 85 D CA 0.192 54.235 54.000 0.071 0.000 0.834 85 D CB 1.921 42.749 40.800 0.047 0.000 1.247 85 D HN 0.816 nan 8.370 nan 0.000 0.489 86 G N 1.221 110.043 108.800 0.036 0.000 2.710 86 G HA2 -0.082 3.863 3.960 -0.024 0.000 0.668 86 G HA3 -0.082 3.863 3.960 -0.024 0.000 0.668 86 G C -0.564 174.352 174.900 0.027 0.000 1.320 86 G CA -0.931 44.154 45.100 -0.026 0.000 0.860 86 G HN 0.485 nan 8.290 nan 0.000 0.538 87 T N 0.721 115.221 114.554 -0.089 0.000 2.824 87 T HA 0.626 4.961 4.350 -0.024 0.000 0.280 87 T C -0.975 173.626 174.700 -0.165 0.000 0.995 87 T CA -0.012 62.055 62.100 -0.056 0.000 1.009 87 T CB 1.276 70.077 68.868 -0.112 0.000 0.955 87 T HN 0.499 nan 8.240 nan 0.000 0.452 88 Y N 1.587 121.783 120.300 -0.174 0.000 2.341 88 Y HA 0.465 4.999 4.550 -0.026 0.000 0.338 88 Y C 0.785 176.583 175.900 -0.171 0.000 0.965 88 Y CA -1.055 56.937 58.100 -0.180 0.000 1.108 88 Y CB 1.255 39.643 38.460 -0.120 0.000 1.180 88 Y HN 0.357 nan 8.280 nan 0.000 0.458 89 R N 2.567 122.887 120.500 -0.299 0.000 2.349 89 R HA 0.382 4.707 4.340 -0.024 0.000 0.299 89 R C -0.939 175.313 176.300 -0.081 0.000 1.027 89 R CA -1.105 54.835 56.100 -0.267 0.000 0.958 89 R CB 1.150 31.090 30.300 -0.600 0.000 1.047 89 R HN 0.533 nan 8.270 nan 0.000 0.468 90 L N 4.099 125.314 121.223 -0.015 0.000 2.410 90 L HA 0.114 4.440 4.340 -0.024 0.000 0.273 90 L C 0.512 177.343 176.870 -0.065 0.000 1.144 90 L CA 0.792 55.474 54.840 -0.264 0.000 0.863 90 L CB 0.613 42.362 42.059 -0.517 0.000 1.140 90 L HN 0.799 nan 8.230 nan 0.000 0.463 91 I N 2.341 122.931 120.570 0.034 0.000 3.718 91 I HA 0.191 4.346 4.170 -0.024 0.000 0.297 91 I C -0.384 175.827 176.117 0.158 0.000 1.220 91 I CA 0.033 61.436 61.300 0.172 0.000 1.381 91 I CB 0.300 38.438 38.000 0.228 0.000 1.238 91 I HN 0.890 nan 8.210 nan 0.000 0.448 92 Q N 0.461 120.324 119.800 0.106 0.000 2.578 92 Q HA 0.391 4.716 4.340 -0.024 0.000 0.284 92 Q C -1.258 174.841 176.000 0.164 0.000 0.960 92 Q CA -0.792 55.106 55.803 0.159 0.000 0.809 92 Q CB 1.325 30.091 28.738 0.045 0.000 1.462 92 Q HN 0.164 nan 8.270 nan 0.000 0.392 93 F N -1.126 118.903 119.950 0.132 0.000 2.588 93 F HA 0.933 5.450 4.527 -0.017 0.000 0.314 93 F C -0.790 174.970 175.800 -0.067 0.000 1.069 93 F CA -0.627 57.342 58.000 -0.051 0.000 0.931 93 F CB 1.971 40.912 39.000 -0.098 0.000 1.260 93 F HN 0.859 nan 8.300 nan 0.000 0.465 94 H N -0.448 118.669 119.070 0.078 0.000 2.990 94 H HA 0.598 5.143 4.556 -0.018 0.000 0.336 94 H C -2.285 172.885 175.328 -0.264 0.000 1.306 94 H CA -1.103 54.851 56.048 -0.157 0.000 1.118 94 H CB 1.710 31.386 29.762 -0.144 0.000 1.856 94 H HN 0.660 nan 8.280 nan 0.000 0.538 95 F N -0.028 119.832 119.950 -0.151 0.000 2.598 95 F HA 0.491 4.999 4.527 -0.031 0.000 0.327 95 F C 0.240 176.015 175.800 -0.041 0.000 1.057 95 F CA -0.638 57.360 58.000 -0.005 0.000 0.957 95 F CB 1.798 40.841 39.000 0.072 0.000 1.278 95 F HN 0.412 nan 8.300 nan 0.000 0.484 96 H N 0.227 119.597 119.070 0.500 0.000 2.667 96 H HA 0.312 4.857 4.556 -0.019 0.000 0.353 96 H C -1.475 174.133 175.328 0.466 0.000 1.072 96 H CA -0.914 55.291 56.048 0.261 0.000 1.214 96 H CB 1.986 31.880 29.762 0.221 0.000 1.600 96 H HN 0.822 nan 8.280 nan 0.000 0.527 97 W N 1.884 123.414 121.300 0.383 0.000 3.038 97 W HA 0.719 5.353 4.660 -0.044 0.000 0.347 97 W C -0.770 175.961 176.519 0.353 0.000 1.219 97 W CA -1.321 56.227 57.345 0.338 0.000 1.142 97 W CB 0.531 30.218 29.460 0.379 0.000 1.484 97 W HN 0.675 nan 8.180 nan 0.000 0.586 98 G N -0.324 108.778 108.800 0.503 0.000 2.667 98 G HA2 0.432 4.378 3.960 -0.024 0.000 0.310 98 G HA3 0.432 4.378 3.960 -0.024 0.000 0.310 98 G C 0.171 175.313 174.900 0.403 0.000 1.259 98 G CA -0.435 44.910 45.100 0.410 0.000 1.019 98 G HN 0.876 nan 8.290 nan 0.000 0.496 99 S N -1.363 114.525 115.700 0.314 0.000 2.470 99 S HA 0.227 4.682 4.470 -0.024 0.000 0.225 99 S C 0.543 175.255 174.600 0.187 0.000 1.006 99 S CA 0.342 58.688 58.200 0.243 0.000 0.934 99 S CB -0.077 63.243 63.200 0.199 0.000 0.778 99 S HN 0.184 nan 8.310 nan 0.000 0.517 100 L N 1.612 122.939 121.223 0.173 0.000 2.350 100 L HA 0.521 4.846 4.340 -0.024 0.000 0.260 100 L C 0.182 177.112 176.870 0.099 0.000 1.015 100 L CA -0.522 54.387 54.840 0.114 0.000 0.821 100 L CB 1.420 43.534 42.059 0.091 0.000 1.370 100 L HN -0.095 nan 8.230 nan 0.000 0.416 101 D N 1.286 121.724 120.400 0.063 0.000 2.309 101 D HA -0.068 4.557 4.640 -0.024 0.000 0.212 101 D C 1.614 177.923 176.300 0.015 0.000 0.968 101 D CA 1.216 55.243 54.000 0.045 0.000 0.882 101 D CB 0.270 41.084 40.800 0.024 0.000 0.918 101 D HN 0.813 nan 8.370 nan 0.000 0.503 102 G N -0.245 108.555 108.800 -0.000 0.000 2.985 102 G HA2 0.016 3.962 3.960 -0.024 0.000 0.209 102 G HA3 0.016 3.962 3.960 -0.024 0.000 0.209 102 G C 0.431 175.276 174.900 -0.092 0.000 1.165 102 G CA -0.089 44.981 45.100 -0.049 0.000 0.776 102 G HN 0.347 nan 8.290 nan 0.000 0.541 103 Q N -3.232 116.521 119.800 -0.079 0.000 2.590 103 Q HA 0.613 4.938 4.340 -0.024 0.000 0.295 103 Q C 0.120 175.980 176.000 -0.233 0.000 0.973 103 Q CA -0.518 55.142 55.803 -0.238 0.000 0.768 103 Q CB 1.545 30.181 28.738 -0.170 0.000 1.479 103 Q HN 0.379 nan 8.270 nan 0.000 0.419 104 G N 0.467 108.880 108.800 -0.644 0.000 3.211 104 G HA2 -0.168 3.778 3.960 -0.024 0.000 0.202 104 G HA3 -0.168 3.778 3.960 -0.024 0.000 0.202 104 G C 0.060 174.813 174.900 -0.245 0.000 1.035 104 G CA 0.092 44.981 45.100 -0.353 0.000 0.846 104 G HN 1.120 nan 8.290 nan 0.000 0.464 105 S N 0.429 116.022 115.700 -0.178 0.000 2.617 105 S HA 0.632 5.087 4.470 -0.024 0.000 0.269 105 S C 0.845 175.426 174.600 -0.031 0.000 1.292 105 S CA 0.509 58.767 58.200 0.096 0.000 1.010 105 S CB 2.096 65.514 63.200 0.363 0.000 0.944 105 S HN 0.349 nan 8.310 nan 0.000 0.536 106 E N 0.654 120.930 120.200 0.126 0.000 2.079 106 E HA 0.033 4.368 4.350 -0.024 0.000 0.191 106 E C -0.063 176.499 176.600 -0.063 0.000 0.961 106 E CA 0.501 56.924 56.400 0.039 0.000 0.823 106 E CB -0.231 29.448 29.700 -0.034 0.000 0.789 106 E HN 0.766 nan 8.360 nan 0.000 0.459 107 H N 0.711 119.885 119.070 0.172 0.000 2.679 107 H HA 0.128 4.669 4.556 -0.025 0.000 0.369 107 H C 0.117 175.579 175.328 0.224 0.000 1.178 107 H CA 0.544 56.694 56.048 0.170 0.000 1.419 107 H CB 0.906 30.816 29.762 0.246 0.000 1.458 107 H HN 0.042 nan 8.280 nan 0.000 0.605 108 T N -1.214 113.439 114.554 0.166 0.000 2.901 108 T HA 0.618 4.953 4.350 -0.024 0.000 0.293 108 T C -0.947 173.725 174.700 -0.048 0.000 1.084 108 T CA -1.025 61.078 62.100 0.005 0.000 1.008 108 T CB 1.240 70.062 68.868 -0.076 0.000 1.170 108 T HN 0.273 nan 8.240 nan 0.000 0.509 109 V N 2.143 121.976 119.914 -0.134 0.000 2.376 109 V HA 0.364 4.469 4.120 -0.024 0.000 0.287 109 V C -0.575 175.439 176.094 -0.133 0.000 1.015 109 V CA -0.697 61.502 62.300 -0.169 0.000 0.834 109 V CB 0.779 32.536 31.823 -0.109 0.000 1.001 109 V HN 1.118 nan 8.190 nan 0.000 0.428 110 D N 5.015 125.337 120.400 -0.129 0.000 2.689 110 D HA -0.177 4.448 4.640 -0.024 0.000 0.237 110 D C 1.080 177.334 176.300 -0.076 0.000 1.148 110 D CA 0.912 54.867 54.000 -0.075 0.000 0.656 110 D CB -0.408 40.374 40.800 -0.030 0.000 1.050 110 D HN 0.832 nan 8.370 nan 0.000 0.426 111 K N -2.669 117.676 120.400 -0.092 0.000 3.584 111 K HA -0.264 4.042 4.320 -0.024 0.000 0.300 111 K C 0.619 177.141 176.600 -0.129 0.000 1.285 111 K CA 1.492 57.723 56.287 -0.093 0.000 1.008 111 K CB -1.289 31.170 32.500 -0.068 0.000 1.271 111 K HN 0.600 nan 8.250 nan 0.000 0.447 112 K N 2.506 122.805 120.400 -0.167 0.000 2.368 112 K HA 0.126 4.431 4.320 -0.024 0.000 0.282 112 K C -0.416 175.982 176.600 -0.337 0.000 1.035 112 K CA 0.123 56.254 56.287 -0.261 0.000 0.973 112 K CB 0.523 32.831 32.500 -0.320 0.000 0.957 112 K HN -0.011 nan 8.250 nan 0.000 0.474 113 K N 3.394 123.584 120.400 -0.350 0.000 2.159 113 K HA 0.206 4.511 4.320 -0.024 0.000 0.266 113 K C -0.898 175.447 176.600 -0.425 0.000 0.975 113 K CA -0.649 55.444 56.287 -0.324 0.000 0.865 113 K CB 0.972 33.291 32.500 -0.303 0.000 1.087 113 K HN 0.394 nan 8.250 nan 0.000 0.446 114 Y N -0.174 120.019 120.300 -0.179 0.000 2.480 114 Y HA 0.213 4.748 4.550 -0.026 0.000 0.323 114 Y C 1.388 177.277 175.900 -0.018 0.000 1.267 114 Y CA -0.225 57.826 58.100 -0.081 0.000 1.336 114 Y CB 1.144 39.598 38.460 -0.010 0.000 1.361 114 Y HN 0.742 nan 8.280 nan 0.000 0.518 115 A N 0.737 123.691 122.820 0.222 0.000 2.015 115 A HA 0.359 4.665 4.320 -0.024 0.000 0.219 115 A C 0.750 178.491 177.584 0.262 0.000 1.163 115 A CA 1.637 53.778 52.037 0.173 0.000 0.646 115 A CB -0.545 18.542 19.000 0.144 0.000 0.806 115 A HN 0.744 nan 8.150 nan 0.000 0.448 116 A N -2.130 120.898 122.820 0.347 0.000 2.564 116 A HA 0.674 4.979 4.320 -0.024 0.000 0.291 116 A C -1.049 176.812 177.584 0.462 0.000 1.102 116 A CA -0.279 52.031 52.037 0.455 0.000 0.660 116 A CB 0.722 20.047 19.000 0.541 0.000 1.283 116 A HN 0.291 nan 8.150 nan 0.000 0.430 117 Q N 0.174 120.256 119.800 0.470 0.000 2.268 117 Q HA 0.554 4.880 4.340 -0.024 0.000 0.266 117 Q C -2.168 173.940 176.000 0.181 0.000 1.006 117 Q CA -0.697 55.296 55.803 0.316 0.000 0.824 117 Q CB 1.936 30.837 28.738 0.271 0.000 1.306 117 Q HN 0.964 nan 8.270 nan 0.000 0.424 118 L N 4.148 125.403 121.223 0.054 0.000 2.289 118 L HA 0.467 4.792 4.340 -0.024 0.000 0.285 118 L C -1.581 175.224 176.870 -0.108 0.000 1.049 118 L CA 0.161 54.843 54.840 -0.264 0.000 0.804 118 L CB 1.055 42.919 42.059 -0.325 0.000 1.195 118 L HN 0.728 nan 8.230 nan 0.000 0.428 119 H N 5.534 124.456 119.070 -0.245 0.000 2.587 119 H HA 0.464 5.005 4.556 -0.025 0.000 0.325 119 H C -1.034 174.165 175.328 -0.215 0.000 1.012 119 H CA -0.874 55.077 56.048 -0.162 0.000 1.213 119 H CB 1.417 31.092 29.762 -0.145 0.000 1.431 119 H HN 0.500 nan 8.280 nan 0.000 0.492 120 L N 4.656 125.903 121.223 0.040 0.000 2.255 120 L HA 0.253 4.578 4.340 -0.024 0.000 0.289 120 L C -0.432 176.401 176.870 -0.062 0.000 1.046 120 L CA -0.633 54.209 54.840 0.004 0.000 0.816 120 L CB 1.069 43.172 42.059 0.072 0.000 1.197 120 L HN 0.365 nan 8.230 nan 0.000 0.427 121 V N 2.865 122.710 119.914 -0.115 0.000 2.407 121 V HA 0.371 4.476 4.120 -0.024 0.000 0.278 121 V C -0.465 175.544 176.094 -0.141 0.000 1.037 121 V CA -0.636 61.651 62.300 -0.021 0.000 0.900 121 V CB 0.914 32.828 31.823 0.151 0.000 0.983 121 V HN 0.634 nan 8.190 nan 0.000 0.459 122 H N 3.366 122.536 119.070 0.167 0.000 2.690 122 H HA 0.634 5.177 4.556 -0.022 0.000 0.368 122 H C -0.775 174.798 175.328 0.408 0.000 1.150 122 H CA -0.665 55.511 56.048 0.213 0.000 1.174 122 H CB 1.624 31.459 29.762 0.121 0.000 1.684 122 H HN 0.796 nan 8.280 nan 0.000 0.538 123 W N 1.417 122.959 121.300 0.403 0.000 2.736 123 W HA 0.416 5.061 4.660 -0.025 0.000 0.335 123 W C -0.729 175.828 176.519 0.064 0.000 1.059 123 W CA -0.935 56.590 57.345 0.300 0.000 1.226 123 W CB 0.973 30.626 29.460 0.322 0.000 1.416 123 W HN 0.466 nan 8.180 nan 0.000 0.505 124 N N 3.526 122.213 118.700 -0.021 0.000 2.423 124 N HA -0.027 4.699 4.740 -0.024 0.000 0.275 124 N C 0.724 176.132 175.510 -0.170 0.000 1.283 124 N CA 0.642 53.326 53.050 -0.610 0.000 0.932 124 N CB 0.713 38.922 38.487 -0.464 0.000 1.185 124 N HN 0.546 nan 8.380 nan 0.000 0.483 128 Y N 1.760 122.122 120.300 0.103 0.000 2.466 128 Y HA 0.355 4.890 4.550 -0.024 0.000 0.272 128 Y C 1.864 177.831 175.900 0.112 0.000 1.169 128 Y CA 0.578 58.733 58.100 0.091 0.000 1.285 128 Y CB 0.942 39.437 38.460 0.059 0.000 1.078 128 Y HN 0.458 nan 8.280 nan 0.000 0.523 129 G N 0.640 109.642 108.800 0.337 0.000 2.550 129 G HA2 -0.356 3.589 3.960 -0.024 0.000 0.233 129 G HA3 -0.356 3.589 3.960 -0.024 0.000 0.233 129 G C -0.058 174.906 174.900 0.107 0.000 1.170 129 G CA 0.752 46.003 45.100 0.252 0.000 0.693 129 G HN 0.517 nan 8.290 nan 0.000 0.512 130 D N -2.082 118.178 120.400 -0.233 0.000 2.615 130 D HA 0.556 5.181 4.640 -0.024 0.000 0.267 130 D C 0.531 176.259 176.300 -0.954 0.000 1.236 130 D CA -0.295 53.236 54.000 -0.781 0.000 0.839 130 D CB -0.022 40.579 40.800 -0.331 0.000 1.380 130 D HN 0.260 nan 8.370 nan 0.000 0.433 131 F N 1.030 120.180 119.950 -1.334 0.000 2.126 131 F HA 0.044 4.558 4.527 -0.021 0.000 0.299 131 F C 2.160 177.733 175.800 -0.378 0.000 1.096 131 F CA 2.494 59.970 58.000 -0.873 0.000 1.255 131 F CB -0.423 38.163 39.000 -0.691 0.000 0.997 131 F HN 0.530 nan 8.300 nan 0.000 0.479 132 G N 0.400 109.064 108.800 -0.228 0.000 2.442 132 G HA2 -0.244 3.702 3.960 -0.024 0.000 0.219 132 G HA3 -0.244 3.702 3.960 -0.024 0.000 0.219 132 G C 1.744 176.494 174.900 -0.250 0.000 1.141 132 G CA 0.807 45.789 45.100 -0.197 0.000 0.763 132 G HN 0.238 nan 8.290 nan 0.000 0.554 133 K N 0.781 121.045 120.400 -0.227 0.000 2.116 133 K HA 0.182 4.487 4.320 -0.024 0.000 0.203 133 K C 2.877 179.296 176.600 -0.302 0.000 1.052 133 K CA 0.929 57.100 56.287 -0.193 0.000 0.952 133 K CB -0.589 31.861 32.500 -0.085 0.000 0.729 133 K HN 0.251 nan 8.250 nan 0.000 0.446 134 A N 1.901 124.545 122.820 -0.293 0.000 1.908 134 A HA -0.144 4.161 4.320 -0.024 0.000 0.218 134 A C 2.334 179.686 177.584 -0.385 0.000 1.181 134 A CA 2.030 53.889 52.037 -0.296 0.000 0.627 134 A CB -0.922 18.082 19.000 0.007 0.000 0.818 134 A HN 0.167 nan 8.150 nan 0.000 0.445 135 V N -2.512 117.114 119.914 -0.480 0.000 3.026 135 V HA -0.172 3.934 4.120 -0.024 0.000 0.265 135 V C 1.536 177.471 176.094 -0.265 0.000 1.121 135 V CA 1.774 63.837 62.300 -0.394 0.000 1.142 135 V CB -0.897 30.649 31.823 -0.463 0.000 0.730 135 V HN 0.581 nan 8.190 nan 0.000 0.503 136 Q N 0.199 119.831 119.800 -0.280 0.000 2.403 136 Q HA 0.227 4.553 4.340 -0.024 0.000 0.203 136 Q C 0.168 176.025 176.000 -0.237 0.000 0.932 136 Q CA 0.327 56.001 55.803 -0.216 0.000 0.945 136 Q CB 0.149 28.768 28.738 -0.198 0.000 1.045 136 Q HN 0.713 nan 8.270 nan 0.000 0.511 137 Q N 0.715 120.324 119.800 -0.318 0.000 2.345 137 Q HA 0.269 4.594 4.340 -0.024 0.000 0.268 137 Q C -1.854 174.061 176.000 -0.142 0.000 1.054 137 Q CA -2.145 53.476 55.803 -0.303 0.000 0.835 137 Q CB 1.439 29.766 28.738 -0.685 0.000 1.339 137 Q HN -0.127 nan 8.270 nan 0.000 0.447 138 P HA -0.130 nan 4.420 nan 0.000 0.222 138 P C 0.057 177.381 177.300 0.040 0.000 1.147 138 P CA 1.315 64.416 63.100 0.002 0.000 0.790 138 P CB 0.372 32.085 31.700 0.021 0.000 0.780 139 D N -1.762 118.691 120.400 0.087 0.000 2.720 139 D HA 0.151 4.777 4.640 -0.024 0.000 0.285 139 D C 1.494 177.968 176.300 0.290 0.000 1.359 139 D CA -0.504 53.605 54.000 0.182 0.000 0.818 139 D CB -0.870 40.060 40.800 0.217 0.000 1.108 139 D HN 0.001 nan 8.370 nan 0.000 0.474 140 G N 0.250 109.134 108.800 0.140 0.000 2.430 140 G HA2 0.129 4.074 3.960 -0.024 0.000 0.216 140 G HA3 0.129 4.074 3.960 -0.024 0.000 0.216 140 G C 0.645 175.717 174.900 0.285 0.000 1.146 140 G CA 0.319 45.507 45.100 0.147 0.000 0.793 140 G HN 0.282 nan 8.290 nan 0.000 0.537 141 L N -0.269 121.094 121.223 0.233 0.000 2.323 141 L HA 0.748 5.073 4.340 -0.024 0.000 0.265 141 L C -0.658 176.263 176.870 0.084 0.000 1.012 141 L CA -1.147 53.847 54.840 0.257 0.000 0.820 141 L CB 2.421 44.532 42.059 0.087 0.000 1.334 141 L HN 0.030 nan 8.230 nan 0.000 0.427 142 A N 1.900 124.713 122.820 -0.012 0.000 2.357 142 A HA 0.726 5.032 4.320 -0.024 0.000 0.295 142 A C -1.066 176.375 177.584 -0.238 0.000 1.121 142 A CA -0.429 51.388 52.037 -0.367 0.000 0.742 142 A CB 1.474 19.990 19.000 -0.807 0.000 1.181 142 A HN 0.339 nan 8.150 nan 0.000 0.454 143 V N 3.201 122.814 119.914 -0.501 0.000 2.417 143 V HA 0.389 4.494 4.120 -0.024 0.000 0.291 143 V C -0.520 175.380 176.094 -0.323 0.000 1.024 143 V CA -0.559 61.457 62.300 -0.473 0.000 0.861 143 V CB 1.475 32.656 31.823 -1.070 0.000 0.985 143 V HN 0.794 nan 8.190 nan 0.000 0.436 144 L N 4.891 126.079 121.223 -0.058 0.000 2.261 144 L HA 0.731 5.056 4.340 -0.024 0.000 0.289 144 L C 0.649 177.583 176.870 0.108 0.000 1.059 144 L CA 0.434 55.275 54.840 0.001 0.000 0.816 144 L CB 0.712 42.800 42.059 0.048 0.000 1.191 144 L HN 0.743 nan 8.230 nan 0.000 0.431 145 G N 6.388 115.287 108.800 0.166 0.000 2.335 145 G HA2 0.606 4.551 3.960 -0.024 0.000 0.316 145 G HA3 0.606 4.551 3.960 -0.024 0.000 0.316 145 G C -0.783 174.076 174.900 -0.068 0.000 1.129 145 G CA -0.406 44.825 45.100 0.219 0.000 0.899 145 G HN 0.560 nan 8.290 nan 0.000 0.448 146 I N 1.890 122.410 120.570 -0.083 0.000 2.436 146 I HA 0.316 4.471 4.170 -0.024 0.000 0.289 146 I C -0.749 175.293 176.117 -0.125 0.000 1.010 146 I CA -0.686 60.531 61.300 -0.138 0.000 1.098 146 I CB 1.949 39.932 38.000 -0.029 0.000 1.266 146 I HN 0.243 nan 8.210 nan 0.000 0.434 147 F N 6.014 125.949 119.950 -0.024 0.000 2.389 147 F HA 0.396 4.907 4.527 -0.025 0.000 0.337 147 F C -0.024 175.723 175.800 -0.089 0.000 1.112 147 F CA -0.387 57.517 58.000 -0.159 0.000 1.192 147 F CB 0.614 39.173 39.000 -0.736 0.000 1.185 147 F HN 0.160 nan 8.300 nan 0.000 0.552 148 L N 3.190 124.574 121.223 0.269 0.000 2.341 148 L HA 0.482 4.807 4.340 -0.024 0.000 0.278 148 L C -0.406 176.629 176.870 0.274 0.000 1.005 148 L CA -0.698 54.285 54.840 0.238 0.000 0.818 148 L CB 1.835 44.059 42.059 0.276 0.000 1.259 148 L HN 0.626 nan 8.230 nan 0.000 0.418 149 K N 1.687 122.223 120.400 0.227 0.000 2.340 149 K HA 0.801 5.106 4.320 -0.024 0.000 0.244 149 K C -1.281 175.394 176.600 0.125 0.000 0.973 149 K CA -0.927 55.508 56.287 0.246 0.000 0.828 149 K CB 1.990 34.667 32.500 0.295 0.000 1.226 149 K HN 0.157 nan 8.250 nan 0.000 0.437 150 V N 1.975 121.939 119.914 0.084 0.000 2.432 150 V HA 0.464 4.570 4.120 -0.024 0.000 0.271 150 V C 0.500 176.612 176.094 0.030 0.000 1.046 150 V CA 0.751 63.072 62.300 0.034 0.000 0.945 150 V CB 0.289 32.119 31.823 0.012 0.000 0.992 150 V HN 1.080 nan 8.190 nan 0.000 0.471 151 G N 3.815 112.627 108.800 0.019 0.000 3.218 151 G HA2 0.314 4.259 3.960 -0.024 0.000 0.143 151 G HA3 0.314 4.259 3.960 -0.024 0.000 0.143 151 G C -0.124 174.780 174.900 0.007 0.000 1.220 151 G CA 0.322 45.432 45.100 0.017 0.000 1.382 151 G HN 0.762 nan 8.290 nan 0.000 0.682 152 S N 0.436 116.144 115.700 0.013 0.000 2.617 152 S HA 0.697 5.152 4.470 -0.024 0.000 0.269 152 S C 0.495 175.099 174.600 0.006 0.000 1.292 152 S CA 0.331 58.536 58.200 0.008 0.000 1.010 152 S CB 1.455 64.662 63.200 0.012 0.000 0.944 152 S HN 1.675 nan 8.310 nan 0.000 0.536 153 A N 1.064 123.885 122.820 0.001 0.000 2.483 153 A HA 0.430 4.736 4.320 -0.024 0.000 0.238 153 A C 0.273 177.868 177.584 0.019 0.000 1.070 153 A CA -0.299 51.738 52.037 0.000 0.000 0.770 153 A CB -0.140 18.859 19.000 -0.002 0.000 1.008 153 A HN 0.742 nan 8.150 nan 0.000 0.497 154 K N 2.978 123.395 120.400 0.030 0.000 2.299 154 K HA 0.443 4.749 4.320 -0.024 0.000 0.268 154 K C -2.284 174.360 176.600 0.072 0.000 1.075 154 K CA -2.219 54.103 56.287 0.058 0.000 0.936 154 K CB 1.015 33.566 32.500 0.085 0.000 1.228 154 K HN 0.289 nan 8.250 nan 0.000 0.454 155 P HA -0.145 nan 4.420 nan 0.000 0.216 155 P C 0.868 178.233 177.300 0.109 0.000 1.153 155 P CA 1.302 64.444 63.100 0.069 0.000 0.858 155 P CB 0.261 31.990 31.700 0.049 0.000 0.789 156 G N -0.970 107.902 108.800 0.120 0.000 2.559 156 G HA2 -0.178 3.767 3.960 -0.024 0.000 0.216 156 G HA3 -0.178 3.767 3.960 -0.024 0.000 0.216 156 G C 1.278 176.380 174.900 0.337 0.000 1.126 156 G CA 0.147 45.349 45.100 0.171 0.000 0.778 156 G HN 0.227 nan 8.290 nan 0.000 0.543 157 L N -0.362 121.033 121.223 0.285 0.000 2.416 157 L HA 0.297 4.622 4.340 -0.024 0.000 0.216 157 L C 2.508 179.537 176.870 0.265 0.000 1.098 157 L CA 0.993 56.033 54.840 0.333 0.000 0.840 157 L CB -0.006 42.193 42.059 0.233 0.000 0.981 157 L HN 0.164 nan 8.230 nan 0.000 0.462 158 Q N 0.421 120.339 119.800 0.197 0.000 2.135 158 Q HA -0.281 4.045 4.340 -0.024 0.000 0.204 158 Q C 2.238 178.341 176.000 0.172 0.000 0.981 158 Q CA 2.071 57.957 55.803 0.138 0.000 0.856 158 Q CB -0.223 28.572 28.738 0.095 0.000 0.902 158 Q HN 0.527 nan 8.270 nan 0.000 0.425 159 K N -1.074 119.494 120.400 0.279 0.000 2.103 159 K HA -0.126 4.179 4.320 -0.024 0.000 0.207 159 K C 1.723 178.524 176.600 0.335 0.000 1.048 159 K CA 1.426 57.911 56.287 0.330 0.000 0.930 159 K CB -0.010 32.770 32.500 0.467 0.000 0.716 159 K HN 0.137 nan 8.250 nan 0.000 0.444 160 V N 0.427 120.497 119.914 0.261 0.000 2.323 160 V HA -0.197 3.908 4.120 -0.024 0.000 0.244 160 V C 2.260 178.281 176.094 -0.121 0.000 1.041 160 V CA 1.377 63.659 62.300 -0.029 0.000 1.025 160 V CB -0.048 31.804 31.823 0.050 0.000 0.656 160 V HN 0.161 nan 8.190 nan 0.000 0.451 161 V N 0.270 120.181 119.914 -0.005 0.000 2.407 161 V HA -0.254 3.852 4.120 -0.024 0.000 0.248 161 V C 2.192 178.236 176.094 -0.082 0.000 1.055 161 V CA 2.143 64.411 62.300 -0.053 0.000 1.049 161 V CB -0.636 31.171 31.823 -0.028 0.000 0.662 161 V HN 0.579 nan 8.190 nan 0.000 0.455 162 D N -0.720 119.665 120.400 -0.024 0.000 2.269 162 D HA -0.079 4.546 4.640 -0.024 0.000 0.208 162 D C 1.832 178.103 176.300 -0.048 0.000 0.963 162 D CA 0.948 54.935 54.000 -0.020 0.000 0.864 162 D CB 0.218 41.036 40.800 0.029 0.000 0.936 162 D HN 0.384 nan 8.370 nan 0.000 0.505 163 V N 0.611 120.475 119.914 -0.084 0.000 3.649 163 V HA 0.045 4.150 4.120 -0.024 0.000 0.275 163 V C 1.933 177.887 176.094 -0.233 0.000 1.281 163 V CA 0.244 62.471 62.300 -0.122 0.000 1.143 163 V CB -0.187 31.577 31.823 -0.098 0.000 0.892 163 V HN 0.111 nan 8.190 nan 0.000 0.441 164 L N -0.451 120.597 121.223 -0.292 0.000 2.191 164 L HA -0.118 4.207 4.340 -0.024 0.000 0.212 164 L C 2.263 178.999 176.870 -0.223 0.000 1.103 164 L CA 1.474 56.100 54.840 -0.357 0.000 0.769 164 L CB -0.620 41.191 42.059 -0.414 0.000 0.908 164 L HN 0.322 nan 8.230 nan 0.000 0.438 165 D N -0.023 120.284 120.400 -0.154 0.000 2.133 165 D HA -0.160 4.465 4.640 -0.024 0.000 0.195 165 D C 2.303 178.545 176.300 -0.096 0.000 0.997 165 D CA 1.398 55.336 54.000 -0.105 0.000 0.840 165 D CB 0.076 40.831 40.800 -0.075 0.000 0.947 165 D HN 0.159 nan 8.370 nan 0.000 0.452 166 S N -0.160 115.479 115.700 -0.103 0.000 2.474 166 S HA -0.059 4.397 4.470 -0.024 0.000 0.235 166 S C 1.559 176.102 174.600 -0.096 0.000 0.997 166 S CA 0.392 58.540 58.200 -0.086 0.000 0.949 166 S CB -0.025 63.128 63.200 -0.078 0.000 0.766 166 S HN 0.463 nan 8.310 nan 0.000 0.517 167 I N -1.843 118.648 120.570 -0.131 0.000 3.083 167 I HA 0.455 4.610 4.170 -0.024 0.000 0.336 167 I C 0.864 176.915 176.117 -0.109 0.000 1.497 167 I CA -0.482 60.744 61.300 -0.122 0.000 0.936 167 I CB 0.383 38.287 38.000 -0.161 0.000 1.671 167 I HN -0.152 nan 8.210 nan 0.000 0.535 168 K N 1.632 121.979 120.400 -0.088 0.000 2.152 168 K HA -0.064 4.241 4.320 -0.024 0.000 0.206 168 K C 0.691 177.267 176.600 -0.040 0.000 1.048 168 K CA 1.842 58.088 56.287 -0.068 0.000 0.933 168 K CB 0.099 32.567 32.500 -0.053 0.000 0.721 168 K HN 0.724 nan 8.250 nan 0.000 0.447 169 T N -1.993 112.542 114.554 -0.032 0.000 2.930 169 T HA 0.228 4.563 4.350 -0.024 0.000 0.290 169 T C -0.693 173.998 174.700 -0.014 0.000 1.052 169 T CA -1.133 60.960 62.100 -0.012 0.000 1.017 169 T CB 1.831 70.695 68.868 -0.006 0.000 1.137 169 T HN 0.030 nan 8.240 nan 0.000 0.511 170 K N 0.222 120.623 120.400 0.002 0.000 2.491 170 K HA 0.283 4.588 4.320 -0.024 0.000 0.279 170 K C 1.348 177.933 176.600 -0.025 0.000 1.026 170 K CA 1.377 57.658 56.287 -0.010 0.000 1.070 170 K CB -0.620 31.880 32.500 0.002 0.000 0.887 170 K HN 1.158 nan 8.250 nan 0.000 0.481 171 G N 3.241 112.018 108.800 -0.038 0.000 2.232 171 G HA2 -0.191 3.754 3.960 -0.024 0.000 0.226 171 G HA3 -0.191 3.754 3.960 -0.024 0.000 0.226 171 G C -0.268 174.607 174.900 -0.041 0.000 0.996 171 G CA -0.217 44.860 45.100 -0.039 0.000 0.626 171 G HN 0.554 nan 8.290 nan 0.000 0.509 172 K N 1.382 121.756 120.400 -0.044 0.000 2.237 172 K HA 0.625 4.930 4.320 -0.024 0.000 0.270 172 K C 0.528 177.090 176.600 -0.063 0.000 1.015 172 K CA 0.628 56.885 56.287 -0.050 0.000 0.949 172 K CB 1.474 33.941 32.500 -0.054 0.000 0.976 172 K HN 0.911 nan 8.250 nan 0.000 0.472 173 S N -0.795 114.868 115.700 -0.061 0.000 2.607 173 S HA 0.857 5.312 4.470 -0.024 0.000 0.273 173 S C -1.294 173.269 174.600 -0.062 0.000 1.148 173 S CA -0.897 57.261 58.200 -0.070 0.000 0.833 173 S CB 2.155 65.320 63.200 -0.059 0.000 1.130 173 S HN 0.664 nan 8.310 nan 0.000 0.470 174 A N 0.856 123.637 122.820 -0.064 0.000 2.587 174 A HA 0.719 5.024 4.320 -0.024 0.000 0.293 174 A C -1.537 176.052 177.584 0.008 0.000 1.087 174 A CA -0.840 51.178 52.037 -0.031 0.000 0.692 174 A CB 1.016 19.991 19.000 -0.041 0.000 1.291 174 A HN 0.798 nan 8.150 nan 0.000 0.407 175 D N 0.425 120.844 120.400 0.032 0.000 2.389 175 D HA 0.367 4.992 4.640 -0.024 0.000 0.247 175 D C -1.282 175.107 176.300 0.148 0.000 1.128 175 D CA 1.113 55.143 54.000 0.050 0.000 0.884 175 D CB 0.866 41.679 40.800 0.022 0.000 1.194 175 D HN 0.325 nan 8.370 nan 0.000 0.441 176 F N 1.996 121.894 119.950 -0.088 0.000 2.794 176 F HA 0.087 4.606 4.527 -0.013 0.000 0.353 176 F C -0.156 175.605 175.800 -0.065 0.000 1.371 176 F CA -0.581 57.367 58.000 -0.086 0.000 1.173 176 F CB 0.456 39.366 39.000 -0.150 0.000 1.693 176 F HN 0.075 nan 8.300 nan 0.000 0.606 177 T N -1.155 113.279 114.554 -0.200 0.000 2.918 177 T HA 0.365 4.700 4.350 -0.024 0.000 0.283 177 T C 0.372 174.955 174.700 -0.195 0.000 1.001 177 T CA -0.320 61.682 62.100 -0.164 0.000 1.041 177 T CB 1.258 70.078 68.868 -0.081 0.000 1.028 177 T HN 0.490 nan 8.240 nan 0.000 0.511 178 N N -1.176 117.466 118.700 -0.096 0.000 2.747 178 N HA -0.179 4.546 4.740 -0.024 0.000 0.249 178 N C -1.072 174.401 175.510 -0.063 0.000 1.107 178 N CA 0.464 53.477 53.050 -0.062 0.000 0.707 178 N CB -1.751 36.697 38.487 -0.065 0.000 1.054 178 N HN 0.652 nan 8.380 nan 0.000 0.555 179 F N 1.413 121.253 119.950 -0.183 0.000 2.408 179 F HA 0.397 4.914 4.527 -0.016 0.000 0.344 179 F C 0.093 175.977 175.800 0.141 0.000 1.112 179 F CA -1.148 56.797 58.000 -0.092 0.000 1.096 179 F CB 0.910 39.829 39.000 -0.135 0.000 1.129 179 F HN -0.042 nan 8.300 nan 0.000 0.486 180 D N 8.420 128.403 120.400 -0.694 0.000 2.373 180 D HA 0.284 4.909 4.640 -0.024 0.000 0.227 180 D C -1.777 174.218 176.300 -0.510 0.000 1.091 180 D CA -2.536 51.236 54.000 -0.382 0.000 0.840 180 D CB 1.654 42.302 40.800 -0.254 0.000 1.060 180 D HN 0.304 nan 8.370 nan 0.000 0.502 181 P HA -0.061 nan 4.420 nan 0.000 0.230 181 P C 0.964 178.295 177.300 0.051 0.000 1.158 181 P CA 0.375 63.490 63.100 0.025 0.000 0.769 181 P CB 0.405 32.061 31.700 -0.073 0.000 0.807 182 R N -0.184 120.352 120.500 0.060 0.000 2.189 182 R HA 0.011 4.336 4.340 -0.024 0.000 0.223 182 R C 2.448 178.759 176.300 0.018 0.000 1.092 182 R CA 1.140 57.289 56.100 0.081 0.000 0.989 182 R CB -0.932 29.402 30.300 0.056 0.000 0.876 182 R HN 0.231 nan 8.270 nan 0.000 0.457 183 G N 0.369 109.149 108.800 -0.033 0.000 2.679 183 G HA2 -0.114 3.832 3.960 -0.024 0.000 0.212 183 G HA3 -0.114 3.832 3.960 -0.024 0.000 0.212 183 G C 1.088 176.025 174.900 0.062 0.000 1.137 183 G CA 0.236 45.334 45.100 -0.003 0.000 0.787 183 G HN 0.191 nan 8.290 nan 0.000 0.534 184 L N -0.063 121.201 121.223 0.068 0.000 2.693 184 L HA 0.404 4.730 4.340 -0.024 0.000 0.235 184 L C 0.364 177.262 176.870 0.047 0.000 1.127 184 L CA -0.250 54.638 54.840 0.080 0.000 0.914 184 L CB 0.216 42.294 42.059 0.031 0.000 1.193 184 L HN 0.021 nan 8.230 nan 0.000 0.502 185 L N 2.041 123.285 121.223 0.035 0.000 2.350 185 L HA 0.371 4.696 4.340 -0.024 0.000 0.275 185 L C -1.765 175.111 176.870 0.009 0.000 1.099 185 L CA -1.784 53.064 54.840 0.014 0.000 0.808 185 L CB 0.679 42.735 42.059 -0.005 0.000 1.149 185 L HN -0.122 nan 8.230 nan 0.000 0.442 186 P HA 0.120 nan 4.420 nan 0.000 0.277 186 P C 0.039 177.329 177.300 -0.017 0.000 1.276 186 P CA -0.404 62.695 63.100 -0.001 0.000 0.788 186 P CB 1.050 32.747 31.700 -0.005 0.000 1.114 187 E N -0.618 119.570 120.200 -0.021 0.000 2.047 187 E HA -0.066 4.269 4.350 -0.024 0.000 0.191 187 E C 0.862 177.436 176.600 -0.043 0.000 0.987 187 E CA 1.023 57.405 56.400 -0.029 0.000 0.799 187 E CB -0.185 29.497 29.700 -0.029 0.000 0.752 187 E HN 0.337 nan 8.360 nan 0.000 0.449 188 S N -0.070 115.596 115.700 -0.056 0.000 2.562 188 S HA 0.227 4.683 4.470 -0.024 0.000 0.275 188 S C 0.392 174.951 174.600 -0.068 0.000 1.281 188 S CA -0.522 57.633 58.200 -0.075 0.000 1.045 188 S CB 0.604 63.733 63.200 -0.118 0.000 0.962 188 S HN 0.150 nan 8.310 nan 0.000 0.503 189 L N 3.044 124.237 121.223 -0.050 0.000 2.872 189 L HA 0.324 4.650 4.340 -0.024 0.000 0.245 189 L C -0.093 176.816 176.870 0.064 0.000 1.211 189 L CA -0.333 54.504 54.840 -0.005 0.000 1.013 189 L CB -0.088 41.966 42.059 -0.007 0.000 1.326 189 L HN 0.526 nan 8.230 nan 0.000 0.525 190 D N 1.134 121.493 120.400 -0.069 0.000 2.382 190 D HA 0.268 4.893 4.640 -0.024 0.000 0.240 190 D C -0.445 175.812 176.300 -0.072 0.000 1.146 190 D CA 0.687 54.598 54.000 -0.149 0.000 0.897 190 D CB 0.900 41.412 40.800 -0.480 0.000 1.197 190 D HN 0.119 nan 8.370 nan 0.000 0.432 191 Y N -2.049 118.215 120.300 -0.061 0.000 2.689 191 Y HA 0.577 5.112 4.550 -0.024 0.000 0.333 191 Y C -1.557 174.325 175.900 -0.030 0.000 1.208 191 Y CA -1.442 56.615 58.100 -0.073 0.000 1.055 191 Y CB 0.996 39.456 38.460 -0.000 0.000 1.304 191 Y HN 0.245 nan 8.280 nan 0.000 0.455 192 W N 0.649 122.220 121.300 0.451 0.000 2.639 192 W HA 0.647 5.292 4.660 -0.026 0.000 0.347 192 W C -0.800 175.962 176.519 0.405 0.000 1.067 192 W CA -0.756 56.782 57.345 0.321 0.000 1.218 192 W CB 2.331 31.947 29.460 0.260 0.000 1.393 192 W HN 0.716 nan 8.180 nan 0.000 0.557 193 T N 2.375 117.278 114.554 0.581 0.000 2.933 193 T HA 0.631 4.966 4.350 -0.024 0.000 0.305 193 T C -1.727 173.215 174.700 0.403 0.000 1.092 193 T CA -0.232 62.120 62.100 0.420 0.000 1.008 193 T CB 1.218 70.280 68.868 0.324 0.000 1.102 193 T HN 0.330 nan 8.240 nan 0.000 0.469 194 Y N 2.140 122.570 120.300 0.217 0.000 2.624 194 Y HA 0.779 5.314 4.550 -0.025 0.000 0.334 194 Y C -3.271 172.757 175.900 0.213 0.000 1.155 194 Y CA -2.558 55.649 58.100 0.178 0.000 1.046 194 Y CB 0.735 39.284 38.460 0.149 0.000 1.316 194 Y HN 0.393 nan 8.280 nan 0.000 0.457 195 P HA 0.504 nan 4.420 nan 0.000 0.287 195 P C -0.463 176.925 177.300 0.146 0.000 1.281 195 P CA 0.423 63.557 63.100 0.057 0.000 0.781 195 P CB 1.902 33.670 31.700 0.113 0.000 0.903 196 G N 1.768 110.648 108.800 0.133 0.000 2.933 196 G HA2 0.646 4.591 3.960 -0.024 0.000 0.203 196 G HA3 0.646 4.591 3.960 -0.024 0.000 0.203 196 G C -0.969 174.111 174.900 0.299 0.000 1.170 196 G CA -0.304 44.996 45.100 0.335 0.000 0.880 196 G HN 0.668 nan 8.290 nan 0.000 0.573 197 S N -1.521 114.443 115.700 0.439 0.000 2.720 197 S HA 0.710 5.166 4.470 -0.024 0.000 0.287 197 S C -0.649 174.182 174.600 0.386 0.000 1.168 197 S CA -0.756 57.623 58.200 0.297 0.000 0.832 197 S CB 0.977 64.297 63.200 0.200 0.000 1.166 197 S HN 0.632 nan 8.310 nan 0.000 0.493 198 L N 1.529 122.878 121.223 0.209 0.000 2.461 198 L HA 0.264 4.590 4.340 -0.024 0.000 0.272 198 L C 1.771 178.781 176.870 0.234 0.000 1.197 198 L CA 0.129 55.099 54.840 0.216 0.000 0.836 198 L CB 0.694 42.798 42.059 0.075 0.000 1.105 198 L HN 1.095 nan 8.230 nan 0.000 0.477 199 T N -3.586 111.155 114.554 0.311 0.000 3.107 199 T HA 0.072 4.407 4.350 -0.024 0.000 0.249 199 T C 0.539 175.351 174.700 0.186 0.000 1.096 199 T CA 0.134 62.397 62.100 0.270 0.000 1.012 199 T CB -0.289 68.758 68.868 0.298 0.000 0.977 199 T HN 0.722 nan 8.240 nan 0.000 0.527 200 T N -1.023 113.492 114.554 -0.066 0.000 2.916 200 T HA 0.635 4.970 4.350 -0.024 0.000 0.292 200 T C -3.333 170.785 174.700 -0.970 0.000 1.055 200 T CA -2.497 59.216 62.100 -0.644 0.000 1.009 200 T CB 1.717 70.276 68.868 -0.515 0.000 1.118 200 T HN -0.244 nan 8.240 nan 0.000 0.497 201 P HA 0.115 nan 4.420 nan 0.000 0.266 201 P C -1.616 175.069 177.300 -1.025 0.000 1.193 201 P CA -0.961 61.080 63.100 -1.765 0.000 0.770 201 P CB 0.097 30.112 31.700 -2.809 0.000 0.836 202 P HA 0.043 nan 4.420 nan 0.000 0.247 202 P C 0.146 177.217 177.300 -0.383 0.000 1.225 202 P CA 0.366 63.099 63.100 -0.611 0.000 0.768 202 P CB -0.161 31.433 31.700 -0.176 0.000 1.020 203 L N -2.753 118.256 121.223 -0.356 0.000 3.843 203 L HA -0.208 4.118 4.340 -0.024 0.000 0.411 203 L C 0.309 177.157 176.870 -0.036 0.000 1.205 203 L CA 0.039 54.791 54.840 -0.146 0.000 0.945 203 L CB -2.389 39.605 42.059 -0.109 0.000 1.929 203 L HN 0.082 nan 8.230 nan 0.000 0.934 204 L N 0.736 121.932 121.223 -0.045 0.000 2.490 204 L HA 0.033 4.358 4.340 -0.024 0.000 0.274 204 L C 1.276 178.155 176.870 0.016 0.000 1.201 204 L CA 0.381 55.209 54.840 -0.020 0.000 0.869 204 L CB 0.238 42.264 42.059 -0.055 0.000 1.123 204 L HN 0.171 nan 8.230 nan 0.000 0.484 205 E N 2.580 122.795 120.200 0.025 0.000 2.122 205 E HA 0.077 4.413 4.350 -0.024 0.000 0.288 205 E C 0.155 176.767 176.600 0.020 0.000 1.260 205 E CA -0.228 56.202 56.400 0.051 0.000 1.344 205 E CB 0.084 29.820 29.700 0.060 0.000 1.337 205 E HN 0.720 nan 8.360 nan 0.000 0.484 206 C N -1.277 118.022 119.300 -0.001 0.000 3.240 206 C HA 0.416 4.862 4.460 -0.024 0.000 0.271 206 C C 0.402 175.370 174.990 -0.037 0.000 1.534 206 C CA -0.653 58.345 59.018 -0.033 0.000 1.796 206 C CB -0.985 26.705 27.740 -0.084 0.000 2.892 206 C HN 0.132 nan 8.230 nan 0.000 0.566 207 V N 1.756 121.639 119.914 -0.051 0.000 2.513 207 V HA 0.512 4.618 4.120 -0.024 0.000 0.299 207 V C 0.060 176.016 176.094 -0.229 0.000 1.035 207 V CA 0.308 62.490 62.300 -0.196 0.000 0.889 207 V CB 1.863 33.446 31.823 -0.401 0.000 0.988 207 V HN 0.431 nan 8.190 nan 0.000 0.440 208 T N 4.182 118.555 114.554 -0.301 0.000 2.753 208 T HA 0.326 4.661 4.350 -0.024 0.000 0.297 208 T C -0.602 173.842 174.700 -0.427 0.000 0.981 208 T CA -0.088 61.849 62.100 -0.272 0.000 0.956 208 T CB 0.142 68.872 68.868 -0.231 0.000 0.936 208 T HN 0.560 nan 8.240 nan 0.000 0.463 209 W N 3.639 124.703 121.300 -0.393 0.000 2.272 209 W HA 0.549 5.192 4.660 -0.029 0.000 0.318 209 W C 0.051 176.420 176.519 -0.249 0.000 1.255 209 W CA -0.705 56.409 57.345 -0.385 0.000 1.200 209 W CB 0.528 29.576 29.460 -0.688 0.000 1.170 209 W HN 0.459 nan 8.180 nan 0.000 0.549 210 I N 4.768 125.359 120.570 0.034 0.000 2.521 210 I HA 0.167 4.322 4.170 -0.024 0.000 0.277 210 I C -0.834 175.343 176.117 0.101 0.000 1.054 210 I CA -0.792 60.495 61.300 -0.020 0.000 1.117 210 I CB 0.774 38.592 38.000 -0.303 0.000 1.217 210 I HN -0.081 nan 8.210 nan 0.000 0.469 211 V N 6.759 126.816 119.914 0.238 0.000 2.350 211 V HA 0.348 4.453 4.120 -0.024 0.000 0.276 211 V C 0.423 176.686 176.094 0.283 0.000 1.028 211 V CA -0.598 61.819 62.300 0.194 0.000 0.860 211 V CB 1.456 33.379 31.823 0.168 0.000 0.990 211 V HN 0.481 nan 8.190 nan 0.000 0.453 212 L N 4.650 125.937 121.223 0.108 0.000 2.410 212 L HA 0.240 4.565 4.340 -0.024 0.000 0.273 212 L C 1.706 178.653 176.870 0.130 0.000 1.152 212 L CA -0.014 54.874 54.840 0.080 0.000 0.855 212 L CB 0.398 42.462 42.059 0.009 0.000 1.129 212 L HN 0.724 nan 8.230 nan 0.000 0.463 213 K N 2.808 123.138 120.400 -0.117 0.000 2.097 213 K HA -0.105 4.200 4.320 -0.024 0.000 0.205 213 K C 0.711 177.323 176.600 0.019 0.000 1.050 213 K CA 1.033 57.185 56.287 -0.226 0.000 0.938 213 K CB 0.243 32.226 32.500 -0.861 0.000 0.718 213 K HN 0.646 nan 8.250 nan 0.000 0.442 214 E N 2.300 122.470 120.200 -0.049 0.000 2.194 214 E HA 0.165 4.500 4.350 -0.024 0.000 0.284 214 E C -2.369 174.258 176.600 0.045 0.000 1.035 214 E CA -2.612 53.783 56.400 -0.008 0.000 0.836 214 E CB 1.048 30.713 29.700 -0.058 0.000 1.070 214 E HN 0.151 nan 8.360 nan 0.000 0.401 215 P HA 0.192 nan 4.420 nan 0.000 0.278 215 P C -0.277 177.055 177.300 0.053 0.000 1.258 215 P CA -0.333 62.789 63.100 0.036 0.000 0.811 215 P CB 0.850 32.509 31.700 -0.069 0.000 1.063 216 I N -1.804 118.809 120.570 0.072 0.000 2.577 216 I HA 0.612 4.767 4.170 -0.024 0.000 0.305 216 I C 0.085 176.257 176.117 0.090 0.000 0.986 216 I CA -0.905 60.441 61.300 0.076 0.000 1.189 216 I CB 1.841 39.894 38.000 0.088 0.000 1.355 216 I HN 0.263 nan 8.210 nan 0.000 0.476 217 S N 4.365 120.109 115.700 0.075 0.000 2.509 217 S HA 0.827 5.282 4.470 -0.024 0.000 0.297 217 S C -0.340 174.291 174.600 0.052 0.000 1.118 217 S CA -0.501 57.741 58.200 0.069 0.000 1.074 217 S CB 1.655 64.889 63.200 0.056 0.000 1.038 217 S HN 1.000 nan 8.310 nan 0.000 0.498 218 V N 0.163 120.096 119.914 0.031 0.000 3.001 218 V HA 0.891 4.996 4.120 -0.024 0.000 0.314 218 V C 0.145 176.216 176.094 -0.040 0.000 1.099 218 V CA -0.753 61.538 62.300 -0.015 0.000 0.989 218 V CB 1.203 32.986 31.823 -0.068 0.000 1.040 218 V HN 1.172 nan 8.190 nan 0.000 0.434 219 S N 0.799 116.462 115.700 -0.061 0.000 2.632 219 S HA 0.285 4.741 4.470 -0.024 0.000 0.267 219 S C 1.398 175.942 174.600 -0.093 0.000 1.276 219 S CA 0.381 58.545 58.200 -0.060 0.000 0.998 219 S CB 1.214 64.384 63.200 -0.049 0.000 0.953 219 S HN 1.470 nan 8.310 nan 0.000 0.547 220 S N 0.672 116.331 115.700 -0.068 0.000 2.383 220 S HA -0.172 4.283 4.470 -0.024 0.000 0.229 220 S C 1.505 176.044 174.600 -0.102 0.000 1.030 220 S CA 1.786 59.942 58.200 -0.073 0.000 1.002 220 S CB -0.833 62.341 63.200 -0.042 0.000 0.829 220 S HN 0.791 nan 8.310 nan 0.000 0.467 221 E N 0.993 121.138 120.200 -0.092 0.000 2.150 221 E HA -0.069 4.266 4.350 -0.024 0.000 0.193 221 E C 2.357 178.866 176.600 -0.152 0.000 0.985 221 E CA 1.065 57.407 56.400 -0.097 0.000 0.814 221 E CB -0.220 29.439 29.700 -0.069 0.000 0.752 221 E HN 0.633 nan 8.360 nan 0.000 0.466 222 Q N 0.055 119.740 119.800 -0.193 0.000 2.046 222 Q HA -0.093 4.233 4.340 -0.024 0.000 0.200 222 Q C 2.243 177.909 176.000 -0.557 0.000 0.975 222 Q CA 1.381 57.003 55.803 -0.301 0.000 0.836 222 Q CB -0.030 28.547 28.738 -0.267 0.000 0.896 222 Q HN 0.179 nan 8.270 nan 0.000 0.428 223 V N 0.971 120.559 119.914 -0.543 0.000 2.515 223 V HA -0.215 3.890 4.120 -0.024 0.000 0.250 223 V C 2.119 177.965 176.094 -0.413 0.000 1.058 223 V CA 0.960 62.848 62.300 -0.687 0.000 1.064 223 V CB -0.380 31.225 31.823 -0.363 0.000 0.675 223 V HN 0.301 nan 8.190 nan 0.000 0.461 224 L N -0.040 121.039 121.223 -0.240 0.000 2.042 224 L HA -0.178 4.147 4.340 -0.024 0.000 0.210 224 L C 2.359 179.158 176.870 -0.118 0.000 1.076 224 L CA 1.887 56.651 54.840 -0.126 0.000 0.749 224 L CB -1.066 40.940 42.059 -0.088 0.000 0.893 224 L HN 0.253 nan 8.230 nan 0.000 0.432 225 K N -1.516 118.790 120.400 -0.158 0.000 2.097 225 K HA -0.147 4.159 4.320 -0.024 0.000 0.206 225 K C 1.917 178.478 176.600 -0.064 0.000 1.049 225 K CA 1.044 57.267 56.287 -0.107 0.000 0.933 225 K CB -0.284 32.148 32.500 -0.113 0.000 0.717 225 K HN 0.064 nan 8.250 nan 0.000 0.442 226 F N 0.926 120.608 119.950 -0.446 0.000 2.134 226 F HA -0.104 4.415 4.527 -0.013 0.000 0.299 226 F C 1.755 177.293 175.800 -0.437 0.000 1.097 226 F CA 1.191 58.740 58.000 -0.752 0.000 1.264 226 F CB -0.664 37.450 39.000 -1.477 0.000 1.001 226 F HN -0.012 nan 8.300 nan 0.000 0.479 227 R N 0.232 120.723 120.500 -0.014 0.000 2.328 227 R HA -0.088 4.238 4.340 -0.024 0.000 0.207 227 R C 1.598 177.963 176.300 0.109 0.000 1.056 227 R CA 0.560 56.769 56.100 0.183 0.000 1.016 227 R CB -0.210 30.184 30.300 0.156 0.000 0.872 227 R HN 0.283 nan 8.270 nan 0.000 0.471 228 K N -0.078 120.341 120.400 0.032 0.000 2.404 228 K HA 0.065 4.370 4.320 -0.024 0.000 0.194 228 K C 0.037 176.635 176.600 -0.004 0.000 1.023 228 K CA -0.035 56.256 56.287 0.007 0.000 1.094 228 K CB 0.298 32.784 32.500 -0.024 0.000 0.841 228 K HN -0.056 nan 8.250 nan 0.000 0.523 229 L N 1.299 122.528 121.223 0.010 0.000 2.475 229 L HA 0.088 4.414 4.340 -0.024 0.000 0.253 229 L C -0.003 176.853 176.870 -0.023 0.000 1.198 229 L CA 0.391 55.227 54.840 -0.005 0.000 0.814 229 L CB 0.362 42.447 42.059 0.045 0.000 1.134 229 L HN 0.063 nan 8.230 nan 0.000 0.478 230 N N -0.015 118.666 118.700 -0.032 0.000 2.269 230 N HA 0.282 5.007 4.740 -0.024 0.000 0.304 230 N C 0.001 175.514 175.510 0.006 0.000 1.072 230 N CA -0.625 52.412 53.050 -0.022 0.000 0.802 230 N CB 1.519 40.022 38.487 0.026 0.000 1.348 230 N HN 0.325 nan 8.380 nan 0.000 0.484 231 F N 0.597 120.580 119.950 0.054 0.000 2.234 231 F HA -0.035 4.455 4.527 -0.063 0.000 0.296 231 F C 1.649 177.446 175.800 -0.004 0.000 1.089 231 F CA 0.329 58.346 58.000 0.028 0.000 1.343 231 F CB -0.238 38.783 39.000 0.035 0.000 1.040 231 F HN 0.506 nan 8.300 nan 0.000 0.498 232 N N 0.906 119.732 118.700 0.209 0.000 2.399 232 N HA 0.130 4.855 4.740 -0.024 0.000 0.250 232 N C 0.401 175.944 175.510 0.055 0.000 1.272 232 N CA 0.389 53.500 53.050 0.101 0.000 0.928 232 N CB 0.703 39.241 38.487 0.084 0.000 1.158 232 N HN 0.114 nan 8.380 nan 0.000 0.463 233 G N -0.563 108.254 108.800 0.028 0.000 2.504 233 G HA2 0.130 4.075 3.960 -0.024 0.000 0.288 233 G HA3 0.130 4.075 3.960 -0.024 0.000 0.288 233 G C -0.419 174.487 174.900 0.009 0.000 1.182 233 G CA -0.604 44.502 45.100 0.010 0.000 0.894 233 G HN 0.765 nan 8.290 nan 0.000 0.521 234 E N -0.533 119.668 120.200 0.001 0.000 2.465 234 E HA 0.303 4.639 4.350 -0.024 0.000 0.260 234 E C 1.346 177.947 176.600 0.001 0.000 0.980 234 E CA 1.052 57.452 56.400 -0.000 0.000 0.927 234 E CB 0.019 29.715 29.700 -0.007 0.000 0.934 234 E HN 1.075 nan 8.360 nan 0.000 0.459 235 G N 3.398 112.200 108.800 0.004 0.000 2.159 235 G HA2 -0.278 3.667 3.960 -0.024 0.000 0.256 235 G HA3 -0.278 3.667 3.960 -0.024 0.000 0.256 235 G C -0.095 174.809 174.900 0.007 0.000 0.977 235 G CA 0.470 45.572 45.100 0.004 0.000 0.652 235 G HN 0.587 nan 8.290 nan 0.000 0.531 236 E N 0.104 120.311 120.200 0.012 0.000 2.264 236 E HA 0.519 4.855 4.350 -0.024 0.000 0.260 236 E C -2.631 173.982 176.600 0.023 0.000 0.961 236 E CA -2.288 54.121 56.400 0.015 0.000 0.834 236 E CB 1.248 30.958 29.700 0.016 0.000 1.230 236 E HN 0.074 nan 8.360 nan 0.000 0.412 237 P HA -0.014 nan 4.420 nan 0.000 0.268 237 P C -0.885 176.443 177.300 0.047 0.000 1.204 237 P CA 0.133 63.253 63.100 0.033 0.000 0.768 237 P CB 0.391 32.110 31.700 0.032 0.000 0.842 238 E N 2.624 122.852 120.200 0.048 0.000 2.366 238 E HA 0.015 4.351 4.350 -0.024 0.000 0.266 238 E C -0.709 175.943 176.600 0.086 0.000 1.015 238 E CA 0.015 56.451 56.400 0.060 0.000 0.906 238 E CB 0.258 29.985 29.700 0.046 0.000 0.979 238 E HN 0.340 nan 8.360 nan 0.000 0.443 239 E N 4.419 124.694 120.200 0.124 0.000 2.220 239 E HA 0.244 4.579 4.350 -0.024 0.000 0.256 239 E C -0.782 175.933 176.600 0.191 0.000 0.881 239 E CA -0.404 56.111 56.400 0.192 0.000 0.766 239 E CB 1.297 31.154 29.700 0.262 0.000 1.187 239 E HN 0.479 nan 8.360 nan 0.000 0.419 240 L N 2.878 124.178 121.223 0.129 0.000 2.490 240 L HA 0.152 4.477 4.340 -0.024 0.000 0.274 240 L C 0.543 177.324 176.870 -0.148 0.000 1.201 240 L CA 0.208 55.069 54.840 0.036 0.000 0.869 240 L CB 0.308 42.409 42.059 0.070 0.000 1.123 240 L HN 0.541 nan 8.230 nan 0.000 0.484 241 M N 5.959 125.320 119.600 -0.399 0.000 2.557 241 M HA 0.337 4.802 4.480 -0.024 0.000 0.328 241 M C -0.819 175.294 176.300 -0.311 0.000 1.423 241 M CA -0.353 54.324 55.300 -1.039 0.000 1.418 241 M CB -0.057 32.154 32.600 -0.648 0.000 1.381 241 M HN 0.459 nan 8.290 nan 0.000 0.467 242 V N 1.001 120.759 119.914 -0.260 0.000 3.049 242 V HA 0.565 4.670 4.120 -0.024 0.000 0.309 242 V C -0.425 175.657 176.094 -0.020 0.000 1.148 242 V CA -0.930 61.362 62.300 -0.012 0.000 0.990 242 V CB 1.966 33.902 31.823 0.188 0.000 1.039 242 V HN 0.756 nan 8.190 nan 0.000 0.430 243 D N 2.138 122.543 120.400 0.008 0.000 2.723 243 D HA -0.151 4.474 4.640 -0.024 0.000 0.236 243 D C 0.225 176.303 176.300 -0.370 0.000 1.138 243 D CA 1.375 55.398 54.000 0.038 0.000 0.676 243 D CB -0.934 39.894 40.800 0.047 0.000 1.069 243 D HN 1.063 nan 8.370 nan 0.000 0.430 244 N N 0.553 118.953 118.700 -0.501 0.000 3.052 244 N HA 0.073 4.798 4.740 -0.024 0.000 0.302 244 N C -0.052 175.090 175.510 -0.614 0.000 1.332 244 N CA -0.474 51.854 53.050 -1.204 0.000 1.129 244 N CB -0.516 37.517 38.487 -0.757 0.000 1.436 244 N HN 0.445 nan 8.380 nan 0.000 0.536 245 W N -0.543 120.562 121.300 -0.325 0.000 2.819 245 W HA 0.532 5.177 4.660 -0.026 0.000 0.337 245 W C -0.519 176.100 176.519 0.165 0.000 1.077 245 W CA -1.092 56.260 57.345 0.010 0.000 1.226 245 W CB 0.782 30.251 29.460 0.014 0.000 1.419 245 W HN -0.103 nan 8.180 nan 0.000 0.502 246 R N 4.075 124.799 120.500 0.374 0.000 2.349 246 R HA 0.414 4.739 4.340 -0.024 0.000 0.299 246 R C -2.121 174.324 176.300 0.241 0.000 1.027 246 R CA -1.424 54.783 56.100 0.178 0.000 0.958 246 R CB 1.399 31.816 30.300 0.194 0.000 1.047 246 R HN 0.173 nan 8.270 nan 0.000 0.468 247 P HA 0.072 nan 4.420 nan 0.000 0.274 247 P C -0.988 176.350 177.300 0.063 0.000 1.246 247 P CA -0.325 62.904 63.100 0.216 0.000 0.795 247 P CB 0.714 32.480 31.700 0.110 0.000 1.006 248 A N 2.298 125.139 122.820 0.036 0.000 2.540 248 A HA 0.092 4.398 4.320 -0.024 0.000 0.239 248 A C 0.521 178.076 177.584 -0.048 0.000 1.061 248 A CA 0.191 52.200 52.037 -0.045 0.000 0.758 248 A CB -0.448 18.516 19.000 -0.060 0.000 0.991 248 A HN 0.419 nan 8.150 nan 0.000 0.502 249 Q N 1.826 121.588 119.800 -0.063 0.000 2.215 249 Q HA 0.481 4.807 4.340 -0.024 0.000 0.256 249 Q C -2.334 173.635 176.000 -0.051 0.000 0.972 249 Q CA -2.012 53.764 55.803 -0.044 0.000 0.889 249 Q CB 0.684 29.412 28.738 -0.018 0.000 1.281 249 Q HN 0.629 nan 8.270 nan 0.000 0.456 250 P HA 0.010 nan 4.420 nan 0.000 0.271 250 P C 0.478 177.755 177.300 -0.039 0.000 1.218 250 P CA -0.248 62.828 63.100 -0.040 0.000 0.780 250 P CB 0.901 32.583 31.700 -0.029 0.000 0.901 251 L N 2.657 123.847 121.223 -0.055 0.000 2.156 251 L HA -0.100 4.226 4.340 -0.024 0.000 0.208 251 L C 1.481 178.344 176.870 -0.011 0.000 1.095 251 L CA 1.567 56.373 54.840 -0.057 0.000 0.770 251 L CB -0.902 41.106 42.059 -0.085 0.000 0.914 251 L HN 0.555 nan 8.230 nan 0.000 0.439 252 K N -0.721 119.674 120.400 -0.008 0.000 1.844 252 K HA -0.353 3.952 4.320 -0.024 0.000 0.160 252 K C 0.480 177.089 176.600 0.015 0.000 1.448 252 K CA 1.838 58.129 56.287 0.007 0.000 0.446 252 K CB -1.439 31.072 32.500 0.018 0.000 0.635 252 K HN 0.591 nan 8.250 nan 0.000 0.848 253 N N 1.993 120.709 118.700 0.028 0.000 2.843 253 N HA 0.118 4.843 4.740 -0.024 0.000 0.284 253 N C -0.509 175.030 175.510 0.048 0.000 1.274 253 N CA -0.063 53.007 53.050 0.033 0.000 1.045 253 N CB 0.263 38.770 38.487 0.034 0.000 1.370 253 N HN 0.205 nan 8.380 nan 0.000 0.525 254 R N -0.279 120.249 120.500 0.048 0.000 2.795 254 R HA 0.371 4.696 4.340 -0.024 0.000 0.275 254 R C -1.180 175.154 176.300 0.056 0.000 0.981 254 R CA -0.863 55.282 56.100 0.074 0.000 0.917 254 R CB 1.868 32.239 30.300 0.118 0.000 1.202 254 R HN 0.285 nan 8.270 nan 0.000 0.469 255 Q N 1.964 121.812 119.800 0.080 0.000 2.353 255 Q HA 0.459 4.784 4.340 -0.024 0.000 0.268 255 Q C -1.165 174.899 176.000 0.106 0.000 1.045 255 Q CA -0.645 55.197 55.803 0.065 0.000 0.811 255 Q CB 1.765 30.537 28.738 0.056 0.000 1.305 255 Q HN 0.525 nan 8.270 nan 0.000 0.447 256 I N 4.108 124.727 120.570 0.081 0.000 2.331 256 I HA 0.312 4.467 4.170 -0.024 0.000 0.292 256 I C -0.204 176.003 176.117 0.150 0.000 0.998 256 I CA -0.727 60.657 61.300 0.139 0.000 1.267 256 I CB 0.915 38.938 38.000 0.038 0.000 1.386 256 I HN 0.334 nan 8.210 nan 0.000 0.476 257 K N 5.178 125.693 120.400 0.191 0.000 2.123 257 K HA 0.750 5.056 4.320 -0.024 0.000 0.259 257 K C -0.550 176.137 176.600 0.145 0.000 0.960 257 K CA -0.566 55.791 56.287 0.116 0.000 0.872 257 K CB 2.243 34.785 32.500 0.070 0.000 1.079 257 K HN 0.657 nan 8.250 nan 0.000 0.440 258 A N 0.666 123.469 122.820 -0.027 0.000 2.340 258 A HA 0.376 4.682 4.320 -0.024 0.000 0.331 258 A C 0.719 178.071 177.584 -0.386 0.000 1.140 258 A CA -0.488 51.394 52.037 -0.259 0.000 0.801 258 A CB 0.864 19.546 19.000 -0.530 0.000 1.234 258 A HN 0.712 nan 8.150 nan 0.000 0.469 259 S N 0.310 115.705 115.700 -0.508 0.000 2.575 259 S HA 0.364 4.819 4.470 -0.024 0.000 0.215 259 S C 0.080 174.694 174.600 0.024 0.000 0.966 259 S CA 0.170 58.103 58.200 -0.444 0.000 0.911 259 S CB -0.761 61.813 63.200 -1.043 0.000 0.780 259 S HN 1.178 nan 8.310 nan 0.000 0.514 260 F N -1.258 118.699 119.950 0.011 0.000 2.629 260 F HA 0.965 5.478 4.527 -0.025 0.000 0.316 260 F C -0.347 175.429 175.800 -0.040 0.000 1.081 260 F CA -1.268 56.730 58.000 -0.005 0.000 0.954 260 F CB 0.758 39.654 39.000 -0.173 0.000 1.337 260 F HN 0.087 nan 8.300 nan 0.000 0.474 261 K N 0.000 120.256 120.400 -0.240 0.000 2.780 261 K HA 0.000 4.305 4.320 -0.024 0.000 0.191 261 K CA 0.000 56.078 56.287 -0.347 0.000 0.838 261 K CB 0.000 nan 32.500 nan 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543