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 2d42_1_A DATA FIRST_RESID 2 DATA SEQUENCE AIINLLRELE IYGMQYANSH QYTYGSSYSD DTNPIRIAGL DARIPDPIVT DATA SEQUENCE DPVNHIVLDR RIITNTTSNS LEGVFSFSNA YTSRTSSQTR DGVTAGTNIT DATA SEQUENCE GKYFANLFFE QVGLSGRIAF EGAVTNENKY TLDATQDFRD SQTIRVPPFH DATA SEQUENCE RATGVYTLEQ GAFEKMTVLE CVVSGNGIIR YYRTLPDNSY TEIVQRVNII DATA SEQUENCE DVLQANGTPG FTISKEQNRA YFTGEGTISG QIGLQTFIDV VIEPLPGHA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.623 177.584 0.066 0.000 1.274 2 A CA 0.000 52.071 52.037 0.057 0.000 0.836 2 A CB 0.000 19.031 19.000 0.052 0.000 0.831 3 I N 1.771 122.371 120.570 0.049 0.000 2.339 3 I HA 0.328 4.497 4.170 -0.003 0.000 0.290 3 I C -0.309 175.823 176.117 0.026 0.000 0.994 3 I CA -0.487 60.829 61.300 0.028 0.000 1.191 3 I CB 1.081 39.090 38.000 0.016 0.000 1.343 3 I HN 0.406 nan 8.210 nan 0.000 0.458 4 I N 5.269 125.847 120.570 0.014 0.000 2.517 4 I HA 0.001 4.169 4.170 -0.003 0.000 0.285 4 I C 0.671 176.799 176.117 0.018 0.000 1.106 4 I CA 0.137 61.469 61.300 0.053 0.000 1.402 4 I CB -0.232 37.851 38.000 0.138 0.000 1.399 4 I HN 0.599 nan 8.210 nan 0.000 0.535 5 N N 6.047 124.764 118.700 0.028 0.000 2.437 5 N HA 0.228 4.967 4.740 -0.003 0.000 0.243 5 N C 1.061 176.577 175.510 0.010 0.000 1.041 5 N CA -0.452 52.606 53.050 0.014 0.000 0.940 5 N CB 0.822 39.321 38.487 0.019 0.000 1.133 5 N HN 0.508 nan 8.380 nan 0.000 0.506 6 L N 3.113 124.333 121.223 -0.006 0.000 2.127 6 L HA -0.187 4.151 4.340 -0.003 0.000 0.211 6 L C 1.785 178.641 176.870 -0.023 0.000 1.089 6 L CA 0.985 55.808 54.840 -0.028 0.000 0.757 6 L CB -0.263 41.770 42.059 -0.044 0.000 0.899 6 L HN 0.688 nan 8.230 nan 0.000 0.434 7 L N -0.623 120.599 121.223 -0.003 0.000 2.141 7 L HA -0.172 4.166 4.340 -0.003 0.000 0.209 7 L C 2.797 179.679 176.870 0.021 0.000 1.094 7 L CA 0.683 55.531 54.840 0.013 0.000 0.763 7 L CB -0.381 41.696 42.059 0.030 0.000 0.908 7 L HN 0.230 nan 8.230 nan 0.000 0.437 8 R N 0.572 121.083 120.500 0.019 0.000 2.075 8 R HA -0.151 4.188 4.340 -0.003 0.000 0.232 8 R C 2.084 178.392 176.300 0.014 0.000 1.126 8 R CA 1.404 57.516 56.100 0.020 0.000 0.963 8 R CB -0.325 29.988 30.300 0.022 0.000 0.858 8 R HN 0.222 nan 8.270 nan 0.000 0.435 9 E N 0.447 120.653 120.200 0.010 0.000 2.110 9 E HA -0.179 4.169 4.350 -0.003 0.000 0.193 9 E C 1.904 178.519 176.600 0.025 0.000 0.988 9 E CA 1.158 57.564 56.400 0.010 0.000 0.804 9 E CB -0.458 29.227 29.700 -0.024 0.000 0.745 9 E HN 0.283 nan 8.360 nan 0.000 0.458 10 L N 1.641 122.867 121.223 0.006 0.000 2.017 10 L HA -0.160 4.179 4.340 -0.003 0.000 0.208 10 L C 2.297 179.212 176.870 0.075 0.000 1.073 10 L CA 1.984 56.838 54.840 0.024 0.000 0.745 10 L CB -0.451 41.600 42.059 -0.013 0.000 0.894 10 L HN 0.078 nan 8.230 nan 0.000 0.432 11 E N -0.367 119.853 120.200 0.033 0.000 2.051 11 E HA -0.243 4.105 4.350 -0.003 0.000 0.192 11 E C 2.252 178.751 176.600 -0.168 0.000 0.991 11 E CA 1.810 58.178 56.400 -0.053 0.000 0.799 11 E CB -0.225 29.464 29.700 -0.019 0.000 0.748 11 E HN 0.642 nan 8.360 nan 0.000 0.449 12 I N 0.273 120.808 120.570 -0.058 0.000 2.179 12 I HA -0.285 3.884 4.170 -0.003 0.000 0.242 12 I C 2.408 178.523 176.117 -0.003 0.000 1.088 12 I CA 1.307 62.579 61.300 -0.047 0.000 1.357 12 I CB -0.423 37.581 38.000 0.007 0.000 1.051 12 I HN 0.269 nan 8.210 nan 0.000 0.409 13 Y N 1.723 121.997 120.300 -0.043 0.000 2.145 13 Y HA -0.201 4.348 4.550 -0.002 0.000 0.286 13 Y C 2.402 178.344 175.900 0.069 0.000 1.145 13 Y CA 1.744 59.851 58.100 0.012 0.000 1.148 13 Y CB -0.754 37.703 38.460 -0.004 0.000 0.981 13 Y HN 0.079 nan 8.280 nan 0.000 0.507 14 G N 0.035 108.897 108.800 0.103 0.000 2.422 14 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.218 14 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.218 14 G C 1.603 176.562 174.900 0.098 0.000 1.146 14 G CA 1.103 46.305 45.100 0.170 0.000 0.769 14 G HN 0.456 nan 8.290 nan 0.000 0.547 15 M N 0.599 120.033 119.600 -0.276 0.000 2.175 15 M HA -0.100 4.379 4.480 -0.003 0.000 0.264 15 M C 2.776 179.044 176.300 -0.053 0.000 1.063 15 M CA 1.870 57.029 55.300 -0.234 0.000 1.119 15 M CB -0.173 32.223 32.600 -0.339 0.000 1.377 15 M HN 0.426 nan 8.290 nan 0.000 0.415 16 Q N -0.430 119.326 119.800 -0.074 0.000 2.123 16 Q HA -0.172 4.167 4.340 -0.003 0.000 0.199 16 Q C 1.809 177.773 176.000 -0.060 0.000 0.966 16 Q CA 1.593 57.355 55.803 -0.068 0.000 0.845 16 Q CB -1.127 27.563 28.738 -0.080 0.000 0.907 16 Q HN 0.574 nan 8.270 nan 0.000 0.439 17 Y N 0.993 121.150 120.300 -0.238 0.000 2.181 17 Y HA -0.131 4.418 4.550 -0.001 0.000 0.288 17 Y C 2.385 178.189 175.900 -0.161 0.000 1.146 17 Y CA 1.643 59.594 58.100 -0.249 0.000 1.164 17 Y CB -0.526 37.687 38.460 -0.412 0.000 0.982 17 Y HN 0.252 nan 8.280 nan 0.000 0.515 18 A N 0.424 123.333 122.820 0.150 0.000 1.858 18 A HA -0.290 4.029 4.320 -0.003 0.000 0.216 18 A C 2.077 179.639 177.584 -0.037 0.000 1.190 18 A CA 2.090 54.193 52.037 0.111 0.000 0.617 18 A CB -1.250 17.979 19.000 0.381 0.000 0.827 18 A HN 0.648 nan 8.150 nan 0.000 0.443 19 N N -0.272 118.414 118.700 -0.024 0.000 2.104 19 N HA -0.157 4.582 4.740 -0.003 0.000 0.190 19 N C 1.888 177.313 175.510 -0.141 0.000 1.024 19 N CA 1.978 54.988 53.050 -0.066 0.000 0.853 19 N CB -0.288 38.169 38.487 -0.051 0.000 1.008 19 N HN 0.346 nan 8.380 nan 0.000 0.424 20 S N -1.318 114.277 115.700 -0.176 0.000 2.402 20 S HA -0.095 4.374 4.470 -0.003 0.000 0.229 20 S C 1.138 175.467 174.600 -0.452 0.000 1.021 20 S CA 0.825 58.865 58.200 -0.266 0.000 0.974 20 S CB -0.413 62.643 63.200 -0.240 0.000 0.800 20 S HN 0.536 nan 8.310 nan 0.000 0.484 21 H N 0.241 118.927 119.070 -0.640 0.000 2.542 21 H HA 0.224 4.779 4.556 -0.002 0.000 0.283 21 H C 0.023 174.871 175.328 -0.801 0.000 1.059 21 H CA 0.234 55.767 56.048 -0.859 0.000 1.162 21 H CB 0.459 29.393 29.762 -1.380 0.000 1.539 21 H HN 0.318 nan 8.280 nan 0.000 0.543 22 Q N -0.857 118.729 119.800 -0.357 0.000 2.494 22 Q HA -0.219 4.119 4.340 -0.003 0.000 0.272 22 Q C -0.921 175.062 176.000 -0.029 0.000 1.145 22 Q CA 0.911 56.607 55.803 -0.179 0.000 0.943 22 Q CB -2.712 25.940 28.738 -0.144 0.000 1.338 22 Q HN 0.480 nan 8.270 nan 0.000 0.492 23 Y N -0.253 120.001 120.300 -0.077 0.000 2.596 23 Y HA 0.608 5.157 4.550 -0.002 0.000 0.326 23 Y C 1.187 177.032 175.900 -0.093 0.000 1.167 23 Y CA -1.435 56.614 58.100 -0.086 0.000 1.246 23 Y CB 0.911 39.306 38.460 -0.109 0.000 1.347 23 Y HN -0.187 nan 8.280 nan 0.000 0.515 24 T N 1.541 116.059 114.554 -0.060 0.000 2.758 24 T HA 0.176 4.524 4.350 -0.003 0.000 0.285 24 T C -1.153 173.501 174.700 -0.077 0.000 0.981 24 T CA -0.446 61.511 62.100 -0.238 0.000 0.965 24 T CB -0.177 68.220 68.868 -0.785 0.000 0.927 24 T HN 0.383 nan 8.240 nan 0.000 0.448 25 Y N 3.179 123.508 120.300 0.049 0.000 2.569 25 Y HA 0.414 4.963 4.550 -0.003 0.000 0.332 25 Y C 1.044 176.981 175.900 0.061 0.000 1.120 25 Y CA 0.038 58.213 58.100 0.125 0.000 1.416 25 Y CB 0.393 38.921 38.460 0.114 0.000 1.210 25 Y HN 0.729 nan 8.280 nan 0.000 0.528 26 G N 3.198 111.702 108.800 -0.494 0.000 2.564 26 G HA2 0.304 4.263 3.960 -0.003 0.000 0.212 26 G HA3 0.304 4.263 3.960 -0.003 0.000 0.212 26 G C -0.283 174.213 174.900 -0.674 0.000 1.199 26 G CA 0.528 45.440 45.100 -0.315 0.000 0.832 26 G HN 0.863 nan 8.290 nan 0.000 0.565 27 S N -1.851 113.308 115.700 -0.903 0.000 2.655 27 S HA 0.628 5.097 4.470 -0.003 0.000 0.266 27 S C -1.018 173.309 174.600 -0.455 0.000 1.149 27 S CA 0.230 58.069 58.200 -0.602 0.000 0.818 27 S CB 1.548 64.655 63.200 -0.155 0.000 1.130 27 S HN 1.349 nan 8.310 nan 0.000 0.476 28 S N -0.116 115.518 115.700 -0.110 0.000 2.547 28 S HA 0.896 5.364 4.470 -0.003 0.000 0.270 28 S C -1.428 173.147 174.600 -0.042 0.000 1.150 28 S CA -0.838 57.245 58.200 -0.196 0.000 0.850 28 S CB 1.034 64.239 63.200 0.008 0.000 1.118 28 S HN 2.101 nan 8.310 nan 0.000 0.461 29 Y N -1.753 118.533 120.300 -0.024 0.000 2.750 29 Y HA 0.796 5.344 4.550 -0.002 0.000 0.335 29 Y C -0.242 175.641 175.900 -0.029 0.000 1.252 29 Y CA -1.083 57.004 58.100 -0.021 0.000 1.064 29 Y CB 0.548 38.990 38.460 -0.030 0.000 1.321 29 Y HN 0.793 nan 8.280 nan 0.000 0.451 30 S N 0.835 116.650 115.700 0.191 0.000 2.564 30 S HA 0.133 4.601 4.470 -0.003 0.000 0.278 30 S C -0.535 174.159 174.600 0.156 0.000 1.333 30 S CA -0.309 57.949 58.200 0.096 0.000 1.048 30 S CB 0.124 63.361 63.200 0.062 0.000 0.900 30 S HN 0.731 nan 8.310 nan 0.000 0.505 31 D N 2.787 123.225 120.400 0.064 0.000 2.336 31 D HA 0.179 4.818 4.640 -0.003 0.000 0.249 31 D C 0.582 176.914 176.300 0.053 0.000 1.213 31 D CA -0.271 53.770 54.000 0.069 0.000 0.870 31 D CB 0.755 41.560 40.800 0.009 0.000 1.076 31 D HN 0.472 nan 8.370 nan 0.000 0.483 32 D N 2.063 122.501 120.400 0.064 0.000 2.228 32 D HA -0.129 4.509 4.640 -0.003 0.000 0.203 32 D C 1.327 177.637 176.300 0.016 0.000 0.988 32 D CA 1.212 55.229 54.000 0.030 0.000 0.864 32 D CB 0.164 40.975 40.800 0.017 0.000 0.928 32 D HN 0.445 nan 8.370 nan 0.000 0.469 33 T N -0.740 113.823 114.554 0.016 0.000 3.100 33 T HA 0.010 4.359 4.350 -0.003 0.000 0.253 33 T C 0.758 175.459 174.700 0.001 0.000 1.118 33 T CA 0.058 62.162 62.100 0.007 0.000 1.058 33 T CB 0.124 68.996 68.868 0.007 0.000 0.953 33 T HN 0.165 nan 8.240 nan 0.000 0.515 34 N N 1.197 119.897 118.700 -0.000 0.000 2.926 34 N HA 0.101 4.839 4.740 -0.003 0.000 0.201 34 N C -3.212 172.291 175.510 -0.011 0.000 1.419 34 N CA -0.880 52.164 53.050 -0.009 0.000 0.838 34 N CB 1.428 39.906 38.487 -0.015 0.000 1.534 34 N HN 0.031 nan 8.380 nan 0.000 0.569 35 P HA 0.066 nan 4.420 nan 0.000 0.269 35 P C 0.218 177.507 177.300 -0.018 0.000 1.215 35 P CA 0.065 63.163 63.100 -0.004 0.000 0.780 35 P CB 1.369 33.070 31.700 0.002 0.000 0.898 36 I N 2.515 123.072 120.570 -0.021 0.000 2.668 36 I HA 0.008 4.177 4.170 -0.003 0.000 0.285 36 I C 1.463 177.564 176.117 -0.026 0.000 1.168 36 I CA 0.586 61.864 61.300 -0.036 0.000 1.424 36 I CB -0.169 37.807 38.000 -0.040 0.000 1.377 36 I HN 0.419 nan 8.210 nan 0.000 0.560 37 R N 6.351 126.833 120.500 -0.029 0.000 2.836 37 R HA 0.792 5.131 4.340 -0.003 0.000 0.269 37 R C -1.593 174.697 176.300 -0.016 0.000 1.010 37 R CA -0.942 55.146 56.100 -0.020 0.000 0.930 37 R CB 1.667 31.957 30.300 -0.017 0.000 1.218 37 R HN 0.431 nan 8.270 nan 0.000 0.473 38 I N 1.245 121.810 120.570 -0.009 0.000 2.406 38 I HA 0.673 4.842 4.170 -0.003 0.000 0.290 38 I C -0.613 175.508 176.117 0.007 0.000 0.999 38 I CA -0.669 60.632 61.300 0.001 0.000 1.124 38 I CB 1.985 39.981 38.000 -0.007 0.000 1.289 38 I HN 0.927 nan 8.210 nan 0.000 0.441 39 A N 3.741 126.570 122.820 0.015 0.000 2.569 39 A HA 0.777 5.096 4.320 -0.003 0.000 0.290 39 A C 0.321 177.930 177.584 0.040 0.000 1.136 39 A CA -0.179 51.869 52.037 0.018 0.000 0.710 39 A CB 1.339 20.340 19.000 0.002 0.000 1.303 39 A HN 1.103 nan 8.150 nan 0.000 0.413 40 G N -0.610 108.217 108.800 0.045 0.000 2.295 40 G HA2 -0.044 3.915 3.960 -0.003 0.000 0.287 40 G HA3 -0.044 3.915 3.960 -0.003 0.000 0.287 40 G C -0.081 174.883 174.900 0.107 0.000 1.055 40 G CA 0.253 45.396 45.100 0.071 0.000 0.922 40 G HN 1.144 nan 8.290 nan 0.000 0.503 41 L N 0.588 121.876 121.223 0.109 0.000 2.601 41 L HA 0.431 4.769 4.340 -0.003 0.000 0.277 41 L C 0.345 177.380 176.870 0.275 0.000 1.219 41 L CA 0.393 55.343 54.840 0.184 0.000 0.915 41 L CB 0.837 42.999 42.059 0.172 0.000 1.160 41 L HN 0.386 nan 8.230 nan 0.000 0.494 42 D N 2.664 123.211 120.400 0.246 0.000 2.756 42 D HA 0.739 5.378 4.640 -0.003 0.000 0.226 42 D C -1.471 174.796 176.300 -0.055 0.000 1.186 42 D CA -0.365 53.747 54.000 0.187 0.000 0.845 42 D CB 2.161 43.036 40.800 0.124 0.000 1.610 42 D HN 0.554 nan 8.370 nan 0.000 0.465 43 A N 3.133 125.822 122.820 -0.219 0.000 2.446 43 A HA 0.651 4.970 4.320 -0.003 0.000 0.282 43 A C -0.479 177.081 177.584 -0.041 0.000 1.102 43 A CA -0.847 50.996 52.037 -0.323 0.000 0.737 43 A CB 0.795 19.261 19.000 -0.889 0.000 1.212 43 A HN 0.499 nan 8.150 nan 0.000 0.434 44 R N 1.682 122.179 120.500 -0.005 0.000 2.828 44 R HA 0.841 5.179 4.340 -0.003 0.000 0.264 44 R C -1.273 175.037 176.300 0.016 0.000 1.022 44 R CA -0.824 55.298 56.100 0.036 0.000 1.021 44 R CB 1.372 31.683 30.300 0.019 0.000 1.163 44 R HN 0.430 nan 8.270 nan 0.000 0.494 45 I N 2.546 123.126 120.570 0.016 0.000 2.371 45 I HA 0.228 4.396 4.170 -0.003 0.000 0.282 45 I C -1.408 174.694 176.117 -0.024 0.000 1.031 45 I CA -2.369 58.920 61.300 -0.020 0.000 1.180 45 I CB 2.057 40.033 38.000 -0.040 0.000 1.336 45 I HN 0.550 nan 8.210 nan 0.000 0.467 46 P HA -0.151 nan 4.420 nan 0.000 0.219 46 P C 0.230 177.512 177.300 -0.029 0.000 1.146 46 P CA 1.318 64.401 63.100 -0.029 0.000 0.808 46 P CB 0.298 31.979 31.700 -0.032 0.000 0.779 47 D N 0.134 120.514 120.400 -0.033 0.000 2.432 47 D HA 0.146 4.785 4.640 -0.003 0.000 0.265 47 D C -1.816 174.455 176.300 -0.048 0.000 1.160 47 D CA -2.408 51.572 54.000 -0.033 0.000 0.911 47 D CB 0.867 41.650 40.800 -0.028 0.000 1.052 47 D HN 0.068 nan 8.370 nan 0.000 0.508 48 P HA 0.075 nan 4.420 nan 0.000 0.245 48 P C 0.145 177.397 177.300 -0.080 0.000 1.212 48 P CA -0.088 62.968 63.100 -0.073 0.000 0.774 48 P CB 0.277 31.954 31.700 -0.039 0.000 0.999 49 I N 1.474 122.019 120.570 -0.040 0.000 2.291 49 I HA 0.109 4.278 4.170 -0.003 0.000 0.292 49 I C 0.501 176.565 176.117 -0.088 0.000 1.064 49 I CA -0.982 60.319 61.300 0.002 0.000 1.269 49 I CB 0.681 38.718 38.000 0.060 0.000 1.418 49 I HN -0.282 nan 8.210 nan 0.000 0.485 50 V N 6.846 126.615 119.914 -0.241 0.000 2.461 50 V HA 0.184 4.303 4.120 -0.003 0.000 0.275 50 V C 1.402 177.423 176.094 -0.121 0.000 1.047 50 V CA -0.131 62.016 62.300 -0.255 0.000 0.955 50 V CB 1.176 32.634 31.823 -0.609 0.000 0.988 50 V HN 0.870 nan 8.190 nan 0.000 0.471 51 T N -0.616 113.918 114.554 -0.033 0.000 3.054 51 T HA 0.140 4.489 4.350 -0.003 0.000 0.255 51 T C 0.277 174.997 174.700 0.035 0.000 1.035 51 T CA -0.451 61.652 62.100 0.004 0.000 0.941 51 T CB -0.181 68.693 68.868 0.010 0.000 1.026 51 T HN 0.571 nan 8.240 nan 0.000 0.533 52 D N 4.272 124.709 120.400 0.062 0.000 2.423 52 D HA 0.240 4.878 4.640 -0.003 0.000 0.238 52 D C -2.056 174.305 176.300 0.101 0.000 1.142 52 D CA -1.100 52.951 54.000 0.086 0.000 0.884 52 D CB 0.506 41.379 40.800 0.122 0.000 1.199 52 D HN 0.248 nan 8.370 nan 0.000 0.438 53 P HA 0.082 nan 4.420 nan 0.000 0.274 53 P C -0.585 176.760 177.300 0.076 0.000 1.237 53 P CA -0.531 62.604 63.100 0.058 0.000 0.793 53 P CB 0.844 32.561 31.700 0.028 0.000 0.977 54 V N -1.058 118.897 119.914 0.069 0.000 2.850 54 V HA 0.614 4.733 4.120 -0.003 0.000 0.315 54 V C -0.260 175.878 176.094 0.074 0.000 1.064 54 V CA -0.886 61.454 62.300 0.066 0.000 0.979 54 V CB 1.347 33.209 31.823 0.066 0.000 1.039 54 V HN 0.393 nan 8.190 nan 0.000 0.452 55 N N 0.407 119.142 118.700 0.059 0.000 2.361 55 N HA 0.461 5.200 4.740 -0.003 0.000 0.302 55 N C -1.245 174.324 175.510 0.098 0.000 1.074 55 N CA -0.393 52.695 53.050 0.063 0.000 0.850 55 N CB 1.217 39.713 38.487 0.015 0.000 1.228 55 N HN 0.839 nan 8.380 nan 0.000 0.491 56 H N 1.088 120.098 119.070 -0.099 0.000 2.641 56 H HA 0.438 4.992 4.556 -0.003 0.000 0.295 56 H C -0.119 175.123 175.328 -0.145 0.000 1.070 56 H CA -0.213 55.760 56.048 -0.125 0.000 1.257 56 H CB 0.251 29.940 29.762 -0.122 0.000 1.393 56 H HN 0.364 nan 8.280 nan 0.000 0.464 57 I N 3.748 124.212 120.570 -0.178 0.000 2.331 57 I HA 0.118 4.286 4.170 -0.003 0.000 0.292 57 I C -0.071 175.899 176.117 -0.246 0.000 0.998 57 I CA -0.892 60.284 61.300 -0.207 0.000 1.267 57 I CB 1.452 39.256 38.000 -0.327 0.000 1.386 57 I HN 0.213 nan 8.210 nan 0.000 0.476 58 V N 7.739 127.560 119.914 -0.155 0.000 2.387 58 V HA 0.067 4.185 4.120 -0.003 0.000 0.260 58 V C 1.166 177.168 176.094 -0.154 0.000 1.054 58 V CA 0.086 62.294 62.300 -0.154 0.000 0.967 58 V CB 0.650 32.421 31.823 -0.086 0.000 1.036 58 V HN 0.694 nan 8.190 nan 0.000 0.481 59 L N 2.567 123.647 121.223 -0.239 0.000 2.179 59 L HA 0.202 4.541 4.340 -0.003 0.000 0.208 59 L C 0.762 177.619 176.870 -0.021 0.000 1.096 59 L CA 1.101 55.849 54.840 -0.154 0.000 0.779 59 L CB 0.107 41.987 42.059 -0.298 0.000 0.922 59 L HN 0.628 nan 8.230 nan 0.000 0.443 60 D N -1.549 118.810 120.400 -0.067 0.000 2.653 60 D HA 0.324 4.962 4.640 -0.003 0.000 0.258 60 D C -1.416 174.858 176.300 -0.044 0.000 1.252 60 D CA -0.554 53.452 54.000 0.011 0.000 0.777 60 D CB 2.050 42.923 40.800 0.121 0.000 1.339 60 D HN -0.178 nan 8.370 nan 0.000 0.422 61 R N 1.890 122.444 120.500 0.089 0.000 2.515 61 R HA 0.508 4.846 4.340 -0.003 0.000 0.278 61 R C -1.299 175.095 176.300 0.157 0.000 1.107 61 R CA -0.625 55.519 56.100 0.073 0.000 0.945 61 R CB 1.161 31.475 30.300 0.024 0.000 1.219 61 R HN 0.310 nan 8.270 nan 0.000 0.434 62 R N 3.945 124.538 120.500 0.155 0.000 2.867 62 R HA 0.600 4.938 4.340 -0.003 0.000 0.268 62 R C -0.702 175.733 176.300 0.225 0.000 1.014 62 R CA -0.905 55.314 56.100 0.199 0.000 0.946 62 R CB 1.758 32.227 30.300 0.282 0.000 1.208 62 R HN 0.589 nan 8.270 nan 0.000 0.477 63 I N 2.074 122.817 120.570 0.288 0.000 2.545 63 I HA 0.470 4.638 4.170 -0.003 0.000 0.292 63 I C -0.313 175.953 176.117 0.249 0.000 1.040 63 I CA -0.670 60.802 61.300 0.287 0.000 1.068 63 I CB 2.202 40.295 38.000 0.155 0.000 1.251 63 I HN 0.298 nan 8.210 nan 0.000 0.424 64 I N 4.872 125.580 120.570 0.230 0.000 2.411 64 I HA 0.295 4.463 4.170 -0.003 0.000 0.284 64 I C -0.516 175.630 176.117 0.048 0.000 1.012 64 I CA -0.253 61.067 61.300 0.034 0.000 1.119 64 I CB 1.911 39.805 38.000 -0.176 0.000 1.261 64 I HN 0.499 nan 8.210 nan 0.000 0.448 65 T N 4.218 118.787 114.554 0.026 0.000 2.794 65 T HA 0.241 4.589 4.350 -0.003 0.000 0.280 65 T C -0.082 174.610 174.700 -0.015 0.000 0.987 65 T CA -0.560 61.556 62.100 0.027 0.000 0.993 65 T CB 1.016 69.906 68.868 0.036 0.000 0.939 65 T HN 0.390 nan 8.240 nan 0.000 0.449 66 N N 2.154 120.840 118.700 -0.022 0.000 2.546 66 N HA 0.160 4.898 4.740 -0.003 0.000 0.238 66 N C 0.781 176.199 175.510 -0.154 0.000 0.984 66 N CA -0.590 52.406 53.050 -0.091 0.000 0.935 66 N CB 0.911 39.338 38.487 -0.100 0.000 1.122 66 N HN 0.647 nan 8.380 nan 0.000 0.510 67 T N -0.613 113.844 114.554 -0.161 0.000 3.206 67 T HA 0.107 4.456 4.350 -0.003 0.000 0.253 67 T C 0.794 175.224 174.700 -0.450 0.000 1.042 67 T CA -0.201 61.785 62.100 -0.190 0.000 0.931 67 T CB -0.648 68.202 68.868 -0.030 0.000 1.029 67 T HN 0.455 nan 8.240 nan 0.000 0.564 68 T N -1.159 113.056 114.554 -0.565 0.000 2.910 68 T HA 0.493 4.841 4.350 -0.003 0.000 0.279 68 T C 1.293 175.416 174.700 -0.961 0.000 0.989 68 T CA -0.083 61.666 62.100 -0.585 0.000 0.968 68 T CB 1.583 70.275 68.868 -0.294 0.000 1.135 68 T HN 0.140 nan 8.240 nan 0.000 0.562 69 S N -0.277 115.123 115.700 -0.500 0.000 2.575 69 S HA 0.202 4.670 4.470 -0.003 0.000 0.215 69 S C 0.343 174.865 174.600 -0.130 0.000 0.966 69 S CA -0.612 57.454 58.200 -0.224 0.000 0.911 69 S CB -0.511 62.728 63.200 0.064 0.000 0.780 69 S HN 0.647 nan 8.310 nan 0.000 0.514 70 N N 1.890 120.485 118.700 -0.174 0.000 2.314 70 N HA 0.318 5.056 4.740 -0.003 0.000 0.304 70 N C -1.003 174.432 175.510 -0.124 0.000 1.073 70 N CA -0.249 52.735 53.050 -0.110 0.000 0.822 70 N CB 1.976 40.413 38.487 -0.083 0.000 1.280 70 N HN 0.233 nan 8.380 nan 0.000 0.489 71 S N 1.010 116.655 115.700 -0.092 0.000 2.572 71 S HA 0.440 4.908 4.470 -0.003 0.000 0.279 71 S C -0.365 174.182 174.600 -0.088 0.000 1.341 71 S CA -0.318 57.826 58.200 -0.093 0.000 1.043 71 S CB -0.116 63.039 63.200 -0.076 0.000 0.887 71 S HN 0.421 nan 8.310 nan 0.000 0.516 72 L N 1.276 122.445 121.223 -0.090 0.000 2.424 72 L HA 0.769 5.107 4.340 -0.003 0.000 0.258 72 L C -0.944 175.875 176.870 -0.085 0.000 0.995 72 L CA -0.806 53.982 54.840 -0.086 0.000 0.821 72 L CB 1.454 43.456 42.059 -0.095 0.000 1.383 72 L HN 0.372 nan 8.230 nan 0.000 0.410 73 E N 1.090 121.240 120.200 -0.084 0.000 2.259 73 E HA 0.664 5.013 4.350 -0.003 0.000 0.281 73 E C -0.211 176.314 176.600 -0.125 0.000 1.027 73 E CA -0.022 56.325 56.400 -0.088 0.000 0.838 73 E CB 1.733 31.390 29.700 -0.073 0.000 1.066 73 E HN 0.970 nan 8.360 nan 0.000 0.401 74 G N 0.383 109.089 108.800 -0.157 0.000 2.481 74 G HA2 0.579 4.538 3.960 -0.003 0.000 0.315 74 G HA3 0.579 4.538 3.960 -0.003 0.000 0.315 74 G C -1.120 173.601 174.900 -0.299 0.000 1.231 74 G CA -0.473 44.468 45.100 -0.265 0.000 0.968 74 G HN 0.271 nan 8.290 nan 0.000 0.482 75 V N 0.996 120.675 119.914 -0.392 0.000 2.612 75 V HA 0.410 4.528 4.120 -0.003 0.000 0.301 75 V C -1.342 174.492 176.094 -0.433 0.000 1.059 75 V CA -0.694 61.421 62.300 -0.308 0.000 0.886 75 V CB 1.585 33.304 31.823 -0.174 0.000 1.007 75 V HN 0.610 nan 8.190 nan 0.000 0.426 76 F N 2.733 122.573 119.950 -0.183 0.000 2.391 76 F HA 0.556 5.081 4.527 -0.002 0.000 0.359 76 F C 0.723 176.237 175.800 -0.478 0.000 1.122 76 F CA -0.171 57.592 58.000 -0.395 0.000 1.120 76 F CB 1.882 40.665 39.000 -0.362 0.000 1.142 76 F HN 0.417 nan 8.300 nan 0.000 0.483 77 S N 5.211 120.684 115.700 -0.379 0.000 2.498 77 S HA 0.655 5.123 4.470 -0.003 0.000 0.324 77 S C -0.951 173.399 174.600 -0.416 0.000 1.071 77 S CA -0.396 57.630 58.200 -0.291 0.000 1.113 77 S CB -0.173 62.931 63.200 -0.160 0.000 0.976 77 S HN 0.327 nan 8.310 nan 0.000 0.462 78 F N 2.736 122.572 119.950 -0.190 0.000 2.450 78 F HA 0.669 5.195 4.527 -0.002 0.000 0.332 78 F C 0.705 176.413 175.800 -0.153 0.000 1.093 78 F CA -0.639 57.184 58.000 -0.296 0.000 1.003 78 F CB 2.154 40.595 39.000 -0.932 0.000 1.151 78 F HN 0.505 nan 8.300 nan 0.000 0.474 79 S N 3.596 119.428 115.700 0.220 0.000 2.750 79 S HA 0.491 4.959 4.470 -0.003 0.000 0.276 79 S C -1.661 173.108 174.600 0.282 0.000 1.165 79 S CA -0.667 57.666 58.200 0.222 0.000 1.047 79 S CB 0.194 63.473 63.200 0.131 0.000 1.056 79 S HN 0.668 nan 8.310 nan 0.000 0.481 80 N N 2.859 121.780 118.700 0.368 0.000 2.430 80 N HA 0.415 5.154 4.740 -0.003 0.000 0.290 80 N C -1.090 174.607 175.510 0.312 0.000 1.063 80 N CA -0.530 52.722 53.050 0.337 0.000 0.883 80 N CB 2.028 40.747 38.487 0.388 0.000 1.465 80 N HN 0.641 nan 8.380 nan 0.000 0.493 81 A N 2.656 125.605 122.820 0.215 0.000 2.391 81 A HA 0.278 4.597 4.320 -0.003 0.000 0.316 81 A C -1.003 176.701 177.584 0.201 0.000 1.381 81 A CA -0.283 51.844 52.037 0.150 0.000 0.998 81 A CB -0.275 18.770 19.000 0.075 0.000 1.147 81 A HN 0.632 nan 8.150 nan 0.000 0.545 82 Y N 1.873 122.252 120.300 0.131 0.000 2.323 82 Y HA 0.450 4.999 4.550 -0.003 0.000 0.331 82 Y C 0.394 176.348 175.900 0.091 0.000 1.092 82 Y CA 0.187 58.376 58.100 0.148 0.000 1.150 82 Y CB 1.531 40.163 38.460 0.286 0.000 1.200 82 Y HN 0.529 nan 8.280 nan 0.000 0.472 83 T N 4.626 118.952 114.554 -0.381 0.000 2.758 83 T HA 0.422 4.771 4.350 -0.003 0.000 0.285 83 T C -0.730 173.831 174.700 -0.231 0.000 0.981 83 T CA -0.597 61.372 62.100 -0.218 0.000 0.965 83 T CB 0.550 69.306 68.868 -0.186 0.000 0.927 83 T HN 0.556 nan 8.240 nan 0.000 0.448 84 S N 2.638 118.333 115.700 -0.008 0.000 2.503 84 S HA 0.621 5.089 4.470 -0.003 0.000 0.301 84 S C -0.173 174.459 174.600 0.054 0.000 1.087 84 S CA -0.934 57.303 58.200 0.062 0.000 1.042 84 S CB 1.817 65.130 63.200 0.188 0.000 1.043 84 S HN 0.658 nan 8.310 nan 0.000 0.489 85 R N 1.069 121.592 120.500 0.039 0.000 2.664 85 R HA 0.673 5.012 4.340 -0.003 0.000 0.286 85 R C -0.902 175.429 176.300 0.051 0.000 0.967 85 R CA -0.417 55.707 56.100 0.039 0.000 0.933 85 R CB 1.146 31.448 30.300 0.004 0.000 1.146 85 R HN 0.763 nan 8.270 nan 0.000 0.468 86 T N -0.624 113.982 114.554 0.087 0.000 2.893 86 T HA 0.472 4.821 4.350 -0.003 0.000 0.293 86 T C -0.885 173.872 174.700 0.095 0.000 1.027 86 T CA -0.745 61.419 62.100 0.106 0.000 0.988 86 T CB 1.782 70.812 68.868 0.269 0.000 1.043 86 T HN 0.403 nan 8.240 nan 0.000 0.461 87 S N 1.339 117.065 115.700 0.044 0.000 2.536 87 S HA 0.810 5.278 4.470 -0.003 0.000 0.287 87 S C -0.555 174.080 174.600 0.059 0.000 1.101 87 S CA -0.477 57.764 58.200 0.068 0.000 0.950 87 S CB 1.248 64.462 63.200 0.024 0.000 1.056 87 S HN 1.347 nan 8.310 nan 0.000 0.481 88 S N 3.102 118.883 115.700 0.134 0.000 2.634 88 S HA 0.762 5.230 4.470 -0.003 0.000 0.296 88 S C -1.197 173.491 174.600 0.146 0.000 1.104 88 S CA -0.665 57.599 58.200 0.107 0.000 0.920 88 S CB 1.828 65.149 63.200 0.202 0.000 1.111 88 S HN 0.820 nan 8.310 nan 0.000 0.493 89 Q N 0.830 120.689 119.800 0.098 0.000 2.313 89 Q HA 0.317 4.655 4.340 -0.003 0.000 0.255 89 Q C -1.536 174.510 176.000 0.076 0.000 0.944 89 Q CA -0.303 55.567 55.803 0.113 0.000 0.881 89 Q CB 1.916 30.705 28.738 0.085 0.000 1.375 89 Q HN 0.829 nan 8.270 nan 0.000 0.422 90 T N 3.361 117.967 114.554 0.086 0.000 2.907 90 T HA 0.179 4.527 4.350 -0.003 0.000 0.298 90 T C 0.723 175.460 174.700 0.062 0.000 1.017 90 T CA -0.093 62.046 62.100 0.066 0.000 1.118 90 T CB 1.225 70.134 68.868 0.069 0.000 0.948 90 T HN 0.590 nan 8.240 nan 0.000 0.531 91 R N 1.300 121.832 120.500 0.052 0.000 2.098 91 R HA 0.102 4.440 4.340 -0.003 0.000 0.203 91 R C -0.620 175.717 176.300 0.062 0.000 1.166 91 R CA 0.326 56.454 56.100 0.047 0.000 1.090 91 R CB 0.555 30.872 30.300 0.029 0.000 0.992 91 R HN 0.480 nan 8.270 nan 0.000 0.477 92 D N 0.700 121.147 120.400 0.078 0.000 2.453 92 D HA 0.384 5.023 4.640 -0.003 0.000 0.238 92 D C -0.630 175.815 176.300 0.241 0.000 1.088 92 D CA -0.050 54.027 54.000 0.128 0.000 0.854 92 D CB 1.666 42.522 40.800 0.092 0.000 1.076 92 D HN 0.457 nan 8.370 nan 0.000 0.533 93 G N -0.076 108.839 108.800 0.192 0.000 3.222 93 G HA2 0.708 4.667 3.960 -0.003 0.000 0.263 93 G HA3 0.708 4.667 3.960 -0.003 0.000 0.263 93 G C -1.219 173.531 174.900 -0.250 0.000 1.312 93 G CA -0.694 44.465 45.100 0.098 0.000 0.934 93 G HN 0.354 nan 8.290 nan 0.000 0.577 94 V N -1.571 118.079 119.914 -0.439 0.000 3.178 94 V HA 0.857 4.975 4.120 -0.003 0.000 0.302 94 V C -1.152 174.811 176.094 -0.218 0.000 1.262 94 V CA 0.137 62.166 62.300 -0.452 0.000 1.030 94 V CB 2.127 33.397 31.823 -0.922 0.000 1.074 94 V HN 1.256 nan 8.190 nan 0.000 0.438 95 T N 3.151 117.634 114.554 -0.119 0.000 2.889 95 T HA 0.689 5.038 4.350 -0.003 0.000 0.315 95 T C -0.054 174.625 174.700 -0.035 0.000 1.291 95 T CA 0.362 62.425 62.100 -0.060 0.000 1.028 95 T CB 1.745 70.596 68.868 -0.028 0.000 1.235 95 T HN 1.572 nan 8.240 nan 0.000 0.491 96 A N 1.190 123.996 122.820 -0.024 0.000 2.465 96 A HA 0.637 4.955 4.320 -0.003 0.000 0.255 96 A C 1.524 179.107 177.584 -0.002 0.000 1.274 96 A CA 0.726 52.755 52.037 -0.014 0.000 0.920 96 A CB -0.717 18.274 19.000 -0.016 0.000 1.033 96 A HN 2.020 nan 8.150 nan 0.000 0.516 97 G N -1.559 107.242 108.800 0.001 0.000 2.201 97 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.212 97 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.212 97 G C 0.208 175.115 174.900 0.012 0.000 0.994 97 G CA 0.232 45.337 45.100 0.010 0.000 0.644 97 G HN 0.726 nan 8.290 nan 0.000 0.508 98 T N 1.720 116.279 114.554 0.009 0.000 2.848 98 T HA 0.541 4.890 4.350 -0.003 0.000 0.285 98 T C -0.374 174.336 174.700 0.017 0.000 0.995 98 T CA -0.695 61.413 62.100 0.013 0.000 0.970 98 T CB 1.466 70.339 68.868 0.009 0.000 0.976 98 T HN 0.200 nan 8.240 nan 0.000 0.441 99 N N 2.481 121.200 118.700 0.032 0.000 2.513 99 N HA 0.371 5.110 4.740 -0.003 0.000 0.268 99 N C -0.653 174.877 175.510 0.033 0.000 1.180 99 N CA 0.036 53.114 53.050 0.047 0.000 0.948 99 N CB 0.715 39.257 38.487 0.091 0.000 1.083 99 N HN 0.531 nan 8.380 nan 0.000 0.455 100 I N 1.159 121.737 120.570 0.013 0.000 2.447 100 I HA 0.148 4.316 4.170 -0.003 0.000 0.287 100 I C -0.085 176.003 176.117 -0.049 0.000 1.023 100 I CA -0.560 60.735 61.300 -0.009 0.000 1.083 100 I CB 1.939 39.931 38.000 -0.014 0.000 1.245 100 I HN 0.140 nan 8.210 nan 0.000 0.434 101 T N 4.690 119.214 114.554 -0.050 0.000 2.744 101 T HA 0.489 4.838 4.350 -0.003 0.000 0.291 101 T C 0.353 174.954 174.700 -0.166 0.000 0.957 101 T CA -0.473 61.557 62.100 -0.116 0.000 1.002 101 T CB 1.217 70.079 68.868 -0.010 0.000 0.919 101 T HN 0.773 nan 8.240 nan 0.000 0.468 102 G N 2.333 110.977 108.800 -0.260 0.000 2.441 102 G HA2 0.593 4.551 3.960 -0.003 0.000 0.334 102 G HA3 0.593 4.551 3.960 -0.003 0.000 0.334 102 G C -0.750 173.623 174.900 -0.879 0.000 1.161 102 G CA -0.532 44.246 45.100 -0.538 0.000 0.935 102 G HN 0.402 nan 8.290 nan 0.000 0.488 103 K N 0.500 120.363 120.400 -0.895 0.000 2.206 103 K HA 0.513 4.831 4.320 -0.003 0.000 0.264 103 K C -1.464 174.512 176.600 -1.041 0.000 0.967 103 K CA -0.494 55.332 56.287 -0.769 0.000 0.844 103 K CB 1.193 33.473 32.500 -0.367 0.000 1.099 103 K HN 0.483 nan 8.250 nan 0.000 0.441 104 Y N 2.098 121.938 120.300 -0.766 0.000 2.634 104 Y HA 0.571 5.119 4.550 -0.003 0.000 0.340 104 Y C -0.373 174.907 175.900 -1.033 0.000 1.058 104 Y CA -0.915 56.670 58.100 -0.858 0.000 1.081 104 Y CB 1.477 39.127 38.460 -1.350 0.000 1.295 104 Y HN 0.364 nan 8.280 nan 0.000 0.487 105 F N -0.166 119.725 119.950 -0.099 0.000 2.643 105 F HA 0.847 5.373 4.527 -0.003 0.000 0.314 105 F C -0.668 175.233 175.800 0.168 0.000 1.096 105 F CA -1.076 56.962 58.000 0.062 0.000 0.953 105 F CB 2.343 41.364 39.000 0.035 0.000 1.345 105 F HN 0.533 nan 8.300 nan 0.000 0.468 106 A N 1.383 124.426 122.820 0.372 0.000 2.532 106 A HA 0.519 4.838 4.320 -0.003 0.000 0.296 106 A C -1.897 175.779 177.584 0.154 0.000 1.058 106 A CA -0.904 51.267 52.037 0.223 0.000 0.729 106 A CB 1.080 20.189 19.000 0.183 0.000 1.285 106 A HN 0.637 nan 8.150 nan 0.000 0.396 107 N N 2.689 121.456 118.700 0.111 0.000 2.602 107 N HA 0.321 5.060 4.740 -0.003 0.000 0.238 107 N C -0.542 175.009 175.510 0.069 0.000 1.084 107 N CA 0.126 53.238 53.050 0.103 0.000 0.952 107 N CB 0.615 39.154 38.487 0.087 0.000 1.244 107 N HN 0.607 nan 8.380 nan 0.000 0.512 108 L N 1.211 122.460 121.223 0.043 0.000 2.399 108 L HA 0.425 4.763 4.340 -0.003 0.000 0.266 108 L C 0.009 176.891 176.870 0.019 0.000 1.114 108 L CA -0.635 54.146 54.840 -0.097 0.000 0.804 108 L CB 0.573 42.400 42.059 -0.387 0.000 1.146 108 L HN 0.253 nan 8.230 nan 0.000 0.451 109 F N 1.769 121.563 119.950 -0.259 0.000 2.449 109 F HA 0.433 4.958 4.527 -0.003 0.000 0.342 109 F C -0.742 174.898 175.800 -0.267 0.000 1.127 109 F CA -0.914 57.020 58.000 -0.110 0.000 0.975 109 F CB 0.922 39.889 39.000 -0.054 0.000 1.146 109 F HN 0.099 nan 8.300 nan 0.000 0.444 110 F N 5.878 125.477 119.950 -0.585 0.000 2.384 110 F HA 0.214 4.740 4.527 -0.002 0.000 0.359 110 F C 1.495 176.892 175.800 -0.671 0.000 1.143 110 F CA -0.192 57.550 58.000 -0.429 0.000 1.216 110 F CB 0.612 39.478 39.000 -0.222 0.000 1.512 110 F HN 0.653 nan 8.300 nan 0.000 0.573 111 E N 1.665 121.590 120.200 -0.459 0.000 2.147 111 E HA -0.288 4.060 4.350 -0.003 0.000 0.199 111 E C 1.650 178.187 176.600 -0.105 0.000 1.005 111 E CA 1.628 57.880 56.400 -0.247 0.000 0.810 111 E CB 0.133 29.841 29.700 0.014 0.000 0.736 111 E HN 0.699 nan 8.360 nan 0.000 0.460 112 Q N -0.594 119.180 119.800 -0.045 0.000 2.364 112 Q HA -0.102 4.236 4.340 -0.003 0.000 0.207 112 Q C 1.858 177.861 176.000 0.005 0.000 0.970 112 Q CA 1.420 57.225 55.803 0.003 0.000 0.888 112 Q CB 0.503 29.260 28.738 0.032 0.000 0.951 112 Q HN 0.400 nan 8.270 nan 0.000 0.469 113 V N -6.103 113.796 119.914 -0.024 0.000 3.432 113 V HA 0.451 4.569 4.120 -0.003 0.000 0.298 113 V C 0.845 176.927 176.094 -0.020 0.000 1.464 113 V CA 0.258 62.563 62.300 0.007 0.000 1.046 113 V CB 0.328 32.173 31.823 0.038 0.000 0.887 113 V HN 0.190 nan 8.190 nan 0.000 0.441 114 G N 1.285 110.003 108.800 -0.137 0.000 2.273 114 G HA2 -0.211 3.748 3.960 -0.003 0.000 0.280 114 G HA3 -0.211 3.748 3.960 -0.003 0.000 0.280 114 G C -0.634 174.268 174.900 0.004 0.000 1.047 114 G CA 0.851 45.918 45.100 -0.056 0.000 0.869 114 G HN 0.656 nan 8.290 nan 0.000 0.502 115 L N 0.214 121.316 121.223 -0.201 0.000 2.408 115 L HA 0.756 5.095 4.340 -0.003 0.000 0.268 115 L C 0.343 177.286 176.870 0.122 0.000 0.986 115 L CA -0.565 54.300 54.840 0.042 0.000 0.820 115 L CB 2.198 44.264 42.059 0.013 0.000 1.303 115 L HN 0.112 nan 8.230 nan 0.000 0.411 116 S N 1.141 117.029 115.700 0.313 0.000 2.610 116 S HA 0.856 5.324 4.470 -0.003 0.000 0.273 116 S C -0.103 174.671 174.600 0.289 0.000 1.274 116 S CA -0.219 58.211 58.200 0.383 0.000 1.023 116 S CB 1.370 64.773 63.200 0.339 0.000 0.962 116 S HN 0.844 nan 8.310 nan 0.000 0.523 117 G N 1.261 110.285 108.800 0.373 0.000 2.732 117 G HA2 0.490 4.449 3.960 -0.003 0.000 0.295 117 G HA3 0.490 4.449 3.960 -0.003 0.000 0.295 117 G C -1.226 173.833 174.900 0.266 0.000 1.456 117 G CA -0.768 44.498 45.100 0.276 0.000 1.050 117 G HN 0.582 nan 8.290 nan 0.000 0.525 118 R N 2.724 123.341 120.500 0.194 0.000 2.202 118 R HA 0.493 4.832 4.340 -0.003 0.000 0.334 118 R C 0.473 176.917 176.300 0.240 0.000 1.036 118 R CA -0.492 55.729 56.100 0.203 0.000 0.878 118 R CB 0.426 30.829 30.300 0.173 0.000 1.067 118 R HN 0.641 nan 8.270 nan 0.000 0.457 119 I N 0.642 121.349 120.570 0.229 0.000 2.783 119 I HA 0.768 4.936 4.170 -0.003 0.000 0.312 119 I C -0.684 175.598 176.117 0.275 0.000 0.988 119 I CA -0.857 60.582 61.300 0.232 0.000 1.182 119 I CB 2.077 40.139 38.000 0.105 0.000 1.368 119 I HN 0.570 nan 8.210 nan 0.000 0.511 120 A N 4.005 126.926 122.820 0.168 0.000 2.414 120 A HA 0.888 5.206 4.320 -0.003 0.000 0.306 120 A C -0.988 176.638 177.584 0.071 0.000 1.054 120 A CA -0.503 51.394 52.037 -0.235 0.000 0.724 120 A CB 1.145 19.928 19.000 -0.363 0.000 1.267 120 A HN 0.899 nan 8.150 nan 0.000 0.418 121 F N -0.726 119.095 119.950 -0.216 0.000 2.686 121 F HA 0.830 5.355 4.527 -0.003 0.000 0.311 121 F C -0.707 175.087 175.800 -0.010 0.000 1.128 121 F CA -0.814 57.171 58.000 -0.024 0.000 0.946 121 F CB 1.181 40.238 39.000 0.095 0.000 1.336 121 F HN 0.524 nan 8.300 nan 0.000 0.457 122 E N 0.168 120.495 120.200 0.212 0.000 2.277 122 E HA 0.765 5.113 4.350 -0.003 0.000 0.266 122 E C -0.752 175.988 176.600 0.234 0.000 0.901 122 E CA -1.429 55.012 56.400 0.068 0.000 0.782 122 E CB 2.543 32.266 29.700 0.039 0.000 1.228 122 E HN 1.089 nan 8.360 nan 0.000 0.424 123 G N -0.157 108.683 108.800 0.067 0.000 2.523 123 G HA2 0.570 4.528 3.960 -0.003 0.000 0.291 123 G HA3 0.570 4.528 3.960 -0.003 0.000 0.291 123 G C -1.883 172.813 174.900 -0.340 0.000 1.450 123 G CA -0.399 44.625 45.100 -0.126 0.000 0.790 123 G HN 0.513 nan 8.290 nan 0.000 0.496 124 A N -0.149 122.327 122.820 -0.573 0.000 2.343 124 A HA 0.686 5.004 4.320 -0.003 0.000 0.308 124 A C 0.622 178.147 177.584 -0.098 0.000 1.092 124 A CA -0.254 51.582 52.037 -0.336 0.000 0.751 124 A CB 1.967 20.707 19.000 -0.433 0.000 1.203 124 A HN 1.752 nan 8.150 nan 0.000 0.452 125 V N 2.880 122.787 119.914 -0.011 0.000 3.461 125 V HA -0.055 4.064 4.120 -0.003 0.000 0.267 125 V C 1.905 177.992 176.094 -0.012 0.000 1.186 125 V CA 2.531 64.844 62.300 0.022 0.000 1.154 125 V CB -0.542 31.315 31.823 0.056 0.000 0.802 125 V HN 1.072 nan 8.190 nan 0.000 0.474 126 T N -0.899 113.646 114.554 -0.014 0.000 3.100 126 T HA 0.161 4.509 4.350 -0.003 0.000 0.253 126 T C 0.535 175.253 174.700 0.030 0.000 1.118 126 T CA 0.503 62.599 62.100 -0.007 0.000 1.058 126 T CB -0.402 68.467 68.868 0.001 0.000 0.953 126 T HN 0.730 nan 8.240 nan 0.000 0.515 127 N N -0.523 118.214 118.700 0.062 0.000 3.020 127 N HA 0.272 5.010 4.740 -0.003 0.000 0.248 127 N C -0.865 174.715 175.510 0.117 0.000 1.480 127 N CA -1.041 52.066 53.050 0.095 0.000 0.874 127 N CB 0.727 39.294 38.487 0.134 0.000 1.433 127 N HN 0.020 nan 8.380 nan 0.000 0.530 128 E N -0.850 119.415 120.200 0.108 0.000 2.437 128 E HA 0.223 4.571 4.350 -0.003 0.000 0.195 128 E C -0.541 176.132 176.600 0.123 0.000 1.029 128 E CA -0.511 55.951 56.400 0.104 0.000 0.948 128 E CB -0.092 29.650 29.700 0.070 0.000 1.082 128 E HN 0.369 nan 8.360 nan 0.000 0.456 129 N N 1.956 120.762 118.700 0.177 0.000 2.424 129 N HA 0.066 4.805 4.740 -0.003 0.000 0.257 129 N C -0.091 175.537 175.510 0.196 0.000 1.250 129 N CA -0.046 53.080 53.050 0.127 0.000 0.946 129 N CB 0.832 39.342 38.487 0.039 0.000 1.175 129 N HN 0.018 nan 8.380 nan 0.000 0.477 130 K N 1.023 121.462 120.400 0.065 0.000 2.234 130 K HA 0.188 4.506 4.320 -0.003 0.000 0.282 130 K C -1.273 175.342 176.600 0.025 0.000 1.039 130 K CA -0.190 56.155 56.287 0.097 0.000 0.928 130 K CB 0.322 32.839 32.500 0.029 0.000 1.039 130 K HN 0.440 nan 8.250 nan 0.000 0.470 131 Y N 2.017 122.350 120.300 0.056 0.000 2.331 131 Y HA 0.192 4.741 4.550 -0.003 0.000 0.334 131 Y C 0.192 176.134 175.900 0.070 0.000 0.960 131 Y CA -0.708 57.432 58.100 0.066 0.000 1.130 131 Y CB 2.107 40.624 38.460 0.095 0.000 1.164 131 Y HN 0.616 nan 8.280 nan 0.000 0.458 132 T N 1.568 116.208 114.554 0.144 0.000 2.888 132 T HA 0.720 5.068 4.350 -0.003 0.000 0.284 132 T C -1.345 173.421 174.700 0.110 0.000 1.017 132 T CA -0.821 61.344 62.100 0.108 0.000 1.022 132 T CB 1.851 70.745 68.868 0.044 0.000 1.013 132 T HN 0.418 nan 8.240 nan 0.000 0.465 133 L N 1.825 123.111 121.223 0.105 0.000 2.439 133 L HA 0.531 4.869 4.340 -0.003 0.000 0.270 133 L C -1.699 175.211 176.870 0.067 0.000 0.972 133 L CA -0.428 54.464 54.840 0.086 0.000 0.836 133 L CB 1.937 44.056 42.059 0.100 0.000 1.255 133 L HN 0.688 nan 8.230 nan 0.000 0.404 134 D N 4.823 125.247 120.400 0.040 0.000 2.274 134 D HA 0.614 5.253 4.640 -0.003 0.000 0.239 134 D C -0.467 175.850 176.300 0.029 0.000 1.104 134 D CA 0.104 54.120 54.000 0.025 0.000 0.840 134 D CB 2.007 42.808 40.800 0.001 0.000 1.100 134 D HN 0.690 nan 8.370 nan 0.000 0.477 135 A N 2.280 125.124 122.820 0.041 0.000 2.330 135 A HA 0.579 4.898 4.320 -0.003 0.000 0.327 135 A C 0.022 177.621 177.584 0.026 0.000 1.155 135 A CA -0.611 51.452 52.037 0.044 0.000 0.803 135 A CB 1.067 20.113 19.000 0.077 0.000 1.208 135 A HN 0.351 nan 8.150 nan 0.000 0.477 136 T N 3.084 117.642 114.554 0.007 0.000 2.749 136 T HA 0.399 4.748 4.350 -0.003 0.000 0.287 136 T C -0.251 174.417 174.700 -0.054 0.000 0.970 136 T CA -0.032 62.060 62.100 -0.014 0.000 0.980 136 T CB 0.632 69.491 68.868 -0.016 0.000 0.924 136 T HN 0.684 nan 8.240 nan 0.000 0.456 137 Q N 2.245 121.982 119.800 -0.105 0.000 2.271 137 Q HA 0.280 4.619 4.340 -0.003 0.000 0.258 137 Q C -0.752 174.973 176.000 -0.458 0.000 0.936 137 Q CA -0.776 54.813 55.803 -0.356 0.000 0.909 137 Q CB 1.345 29.741 28.738 -0.570 0.000 1.253 137 Q HN 0.533 nan 8.270 nan 0.000 0.440 138 D N 3.428 123.583 120.400 -0.409 0.000 2.485 138 D HA 0.170 4.809 4.640 -0.003 0.000 0.221 138 D C -0.843 175.314 176.300 -0.238 0.000 1.112 138 D CA -0.066 53.801 54.000 -0.222 0.000 0.911 138 D CB 0.301 41.049 40.800 -0.087 0.000 1.019 138 D HN 0.284 nan 8.370 nan 0.000 0.516 139 F N 1.871 121.893 119.950 0.119 0.000 2.445 139 F HA 0.283 4.808 4.527 -0.003 0.000 0.359 139 F C 1.251 177.194 175.800 0.237 0.000 1.101 139 F CA -0.337 57.754 58.000 0.152 0.000 1.177 139 F CB 0.772 39.832 39.000 0.100 0.000 1.110 139 F HN -0.142 nan 8.300 nan 0.000 0.522 140 R N 3.227 123.934 120.500 0.346 0.000 2.513 140 R HA 0.509 4.848 4.340 -0.003 0.000 0.301 140 R C -1.424 174.995 176.300 0.199 0.000 0.968 140 R CA -0.859 55.377 56.100 0.227 0.000 0.872 140 R CB 2.273 32.648 30.300 0.125 0.000 1.177 140 R HN 0.575 nan 8.270 nan 0.000 0.444 141 D N 0.651 121.115 120.400 0.107 0.000 2.609 141 D HA 0.306 4.944 4.640 -0.003 0.000 0.239 141 D C -0.944 175.374 176.300 0.031 0.000 1.229 141 D CA -0.351 53.697 54.000 0.081 0.000 0.808 141 D CB 2.534 43.430 40.800 0.160 0.000 1.448 141 D HN 0.541 nan 8.370 nan 0.000 0.433 142 S N 0.183 115.920 115.700 0.061 0.000 2.618 142 S HA 0.717 5.186 4.470 -0.003 0.000 0.277 142 S C -1.226 173.435 174.600 0.101 0.000 1.138 142 S CA -0.712 57.517 58.200 0.049 0.000 0.844 142 S CB 3.098 66.302 63.200 0.005 0.000 1.127 142 S HN 0.356 nan 8.310 nan 0.000 0.474 143 Q N 0.556 120.431 119.800 0.125 0.000 2.281 143 Q HA 0.519 4.857 4.340 -0.003 0.000 0.263 143 Q C -1.564 174.509 176.000 0.121 0.000 0.989 143 Q CA -0.083 55.816 55.803 0.159 0.000 0.852 143 Q CB 1.999 30.890 28.738 0.256 0.000 1.337 143 Q HN 0.826 nan 8.270 nan 0.000 0.418 144 T N 3.838 118.431 114.554 0.065 0.000 2.882 144 T HA 0.751 5.099 4.350 -0.003 0.000 0.287 144 T C -0.763 173.958 174.700 0.036 0.000 0.992 144 T CA -0.310 61.797 62.100 0.012 0.000 1.076 144 T CB 0.714 69.579 68.868 -0.005 0.000 0.961 144 T HN 0.582 nan 8.240 nan 0.000 0.490 145 I N 1.404 121.972 120.570 -0.004 0.000 2.913 145 I HA 0.477 4.645 4.170 -0.003 0.000 0.302 145 I C -0.935 175.169 176.117 -0.023 0.000 1.246 145 I CA -1.089 60.224 61.300 0.022 0.000 1.010 145 I CB 2.234 40.288 38.000 0.091 0.000 1.259 145 I HN 0.527 nan 8.210 nan 0.000 0.434 146 R N 6.001 126.493 120.500 -0.014 0.000 2.229 146 R HA 0.696 5.034 4.340 -0.003 0.000 0.332 146 R C -1.777 174.497 176.300 -0.044 0.000 0.989 146 R CA -0.517 55.560 56.100 -0.039 0.000 0.842 146 R CB 0.996 31.273 30.300 -0.038 0.000 1.119 146 R HN 0.513 nan 8.270 nan 0.000 0.456 147 V N 7.819 127.699 119.914 -0.057 0.000 2.348 147 V HA 0.293 4.411 4.120 -0.003 0.000 0.270 147 V C -2.030 174.006 176.094 -0.097 0.000 1.037 147 V CA -2.097 60.173 62.300 -0.051 0.000 0.872 147 V CB 1.065 32.869 31.823 -0.032 0.000 1.002 147 V HN 0.797 nan 8.190 nan 0.000 0.464 148 P HA 0.182 nan 4.420 nan 0.000 0.270 148 P C -2.590 174.622 177.300 -0.146 0.000 1.223 148 P CA -1.179 61.758 63.100 -0.273 0.000 0.785 148 P CB -0.119 31.191 31.700 -0.650 0.000 0.923 149 P HA -0.031 nan 4.420 nan 0.000 0.265 149 P C -0.412 176.947 177.300 0.098 0.000 1.187 149 P CA 0.595 63.627 63.100 -0.113 0.000 0.766 149 P CB -0.331 31.347 31.700 -0.037 0.000 0.820 150 F N -0.661 119.251 119.950 -0.064 0.000 3.067 150 F HA -0.241 4.284 4.527 -0.003 0.000 0.279 150 F C 0.531 176.301 175.800 -0.051 0.000 0.945 150 F CA 1.189 59.061 58.000 -0.213 0.000 0.948 150 F CB -2.576 35.908 39.000 -0.861 0.000 0.898 150 F HN 0.490 nan 8.300 nan 0.000 0.746 151 H N -1.086 117.990 119.070 0.010 0.000 2.894 151 H HA 0.835 5.389 4.556 -0.003 0.000 0.368 151 H C 0.081 175.428 175.328 0.033 0.000 1.181 151 H CA -1.113 54.959 56.048 0.041 0.000 1.146 151 H CB 1.458 31.240 29.762 0.033 0.000 1.839 151 H HN 0.260 nan 8.280 nan 0.000 0.557 152 R N 0.669 121.267 120.500 0.163 0.000 2.686 152 R HA 0.887 5.225 4.340 -0.003 0.000 0.286 152 R C -1.619 174.775 176.300 0.156 0.000 0.969 152 R CA -1.266 54.910 56.100 0.127 0.000 0.898 152 R CB 1.864 32.222 30.300 0.096 0.000 1.183 152 R HN 0.565 nan 8.270 nan 0.000 0.456 153 A N 1.911 124.838 122.820 0.178 0.000 2.303 153 A HA 0.532 4.850 4.320 -0.003 0.000 0.320 153 A C -0.810 176.962 177.584 0.313 0.000 1.192 153 A CA -0.747 51.437 52.037 0.246 0.000 0.821 153 A CB 1.645 20.816 19.000 0.285 0.000 1.188 153 A HN 0.720 nan 8.150 nan 0.000 0.492 154 T N 2.260 116.925 114.554 0.184 0.000 2.788 154 T HA 0.547 4.896 4.350 -0.003 0.000 0.296 154 T C 0.369 175.002 174.700 -0.112 0.000 1.009 154 T CA -0.077 62.066 62.100 0.073 0.000 0.949 154 T CB 1.195 70.092 68.868 0.049 0.000 0.946 154 T HN 0.914 nan 8.240 nan 0.000 0.453 155 G N 2.142 110.624 108.800 -0.530 0.000 2.319 155 G HA2 0.546 4.504 3.960 -0.003 0.000 0.308 155 G HA3 0.546 4.504 3.960 -0.003 0.000 0.308 155 G C -0.631 174.089 174.900 -0.299 0.000 1.117 155 G CA -0.359 44.294 45.100 -0.745 0.000 0.903 155 G HN 0.628 nan 8.290 nan 0.000 0.436 156 V N 3.565 123.373 119.914 -0.176 0.000 2.384 156 V HA 0.234 4.352 4.120 -0.003 0.000 0.287 156 V C -0.942 175.034 176.094 -0.196 0.000 1.020 156 V CA -0.974 61.235 62.300 -0.152 0.000 0.850 156 V CB 1.329 33.097 31.823 -0.092 0.000 0.987 156 V HN 0.667 nan 8.190 nan 0.000 0.436 157 Y N 3.916 123.852 120.300 -0.607 0.000 2.367 157 Y HA 0.566 5.115 4.550 -0.002 0.000 0.342 157 Y C 0.398 176.054 175.900 -0.407 0.000 0.979 157 Y CA -0.536 57.140 58.100 -0.706 0.000 1.161 157 Y CB 1.141 38.788 38.460 -1.356 0.000 1.155 157 Y HN 0.659 nan 8.280 nan 0.000 0.503 158 T N 7.563 121.893 114.554 -0.373 0.000 2.829 158 T HA 0.467 4.816 4.350 -0.003 0.000 0.280 158 T C -1.385 172.965 174.700 -0.583 0.000 0.999 158 T CA -0.598 61.270 62.100 -0.387 0.000 0.983 158 T CB 1.319 70.092 68.868 -0.158 0.000 0.968 158 T HN 0.514 nan 8.240 nan 0.000 0.446 159 L N 2.731 123.565 121.223 -0.649 0.000 2.322 159 L HA 0.555 4.894 4.340 -0.003 0.000 0.281 159 L C -0.098 176.409 176.870 -0.606 0.000 1.014 159 L CA -0.510 53.859 54.840 -0.785 0.000 0.815 159 L CB 1.415 42.885 42.059 -0.983 0.000 1.247 159 L HN 0.662 nan 8.230 nan 0.000 0.421 160 E N 4.239 124.105 120.200 -0.557 0.000 2.089 160 E HA 0.189 4.537 4.350 -0.003 0.000 0.284 160 E C -1.035 175.357 176.600 -0.345 0.000 1.023 160 E CA -0.306 55.838 56.400 -0.427 0.000 0.819 160 E CB 0.700 30.236 29.700 -0.273 0.000 1.076 160 E HN 0.700 nan 8.360 nan 0.000 0.396 161 Q N 3.505 123.152 119.800 -0.256 0.000 2.325 161 Q HA 0.445 4.784 4.340 -0.003 0.000 0.262 161 Q C -0.482 175.442 176.000 -0.127 0.000 0.968 161 Q CA -0.709 54.983 55.803 -0.186 0.000 0.877 161 Q CB 1.464 30.126 28.738 -0.127 0.000 1.253 161 Q HN 0.691 nan 8.270 nan 0.000 0.448 162 G N 1.784 110.459 108.800 -0.208 0.000 2.477 162 G HA2 0.712 4.671 3.960 -0.003 0.000 0.304 162 G HA3 0.712 4.671 3.960 -0.003 0.000 0.304 162 G C -1.268 173.703 174.900 0.119 0.000 1.175 162 G CA -0.186 44.815 45.100 -0.164 0.000 0.907 162 G HN 0.711 nan 8.290 nan 0.000 0.509 163 A N -0.237 122.770 122.820 0.312 0.000 2.539 163 A HA 0.922 5.241 4.320 -0.003 0.000 0.296 163 A C -1.073 176.723 177.584 0.354 0.000 1.073 163 A CA -0.715 51.446 52.037 0.208 0.000 0.700 163 A CB 1.358 20.389 19.000 0.051 0.000 1.296 163 A HN 1.676 nan 8.150 nan 0.000 0.405 164 F N -1.313 118.721 119.950 0.140 0.000 2.713 164 F HA 0.851 5.376 4.527 -0.003 0.000 0.311 164 F C -0.871 174.935 175.800 0.010 0.000 1.141 164 F CA -0.672 57.366 58.000 0.064 0.000 0.939 164 F CB 1.561 40.588 39.000 0.045 0.000 1.325 164 F HN 0.601 nan 8.300 nan 0.000 0.453 165 E N 2.045 122.320 120.200 0.125 0.000 2.334 165 E HA 0.383 4.731 4.350 -0.003 0.000 0.280 165 E C -1.743 174.912 176.600 0.091 0.000 0.899 165 E CA -0.825 55.596 56.400 0.035 0.000 0.813 165 E CB 1.343 31.028 29.700 -0.025 0.000 1.318 165 E HN 0.581 nan 8.360 nan 0.000 0.399 166 K N 2.864 123.321 120.400 0.095 0.000 2.477 166 K HA 0.398 4.717 4.320 -0.003 0.000 0.255 166 K C -0.405 176.184 176.600 -0.020 0.000 0.952 166 K CA -0.921 55.384 56.287 0.030 0.000 0.826 166 K CB 2.032 34.541 32.500 0.015 0.000 1.331 166 K HN 0.551 nan 8.250 nan 0.000 0.437 167 M N 1.930 121.513 119.600 -0.028 0.000 2.250 167 M HA 0.221 4.700 4.480 -0.003 0.000 0.344 167 M C -0.422 175.846 176.300 -0.053 0.000 1.150 167 M CA 0.324 55.602 55.300 -0.037 0.000 1.147 167 M CB 0.778 33.360 32.600 -0.030 0.000 1.498 167 M HN 0.718 nan 8.290 nan 0.000 0.461 168 T N 1.385 115.904 114.554 -0.057 0.000 2.908 168 T HA 0.684 5.032 4.350 -0.003 0.000 0.290 168 T C -0.793 173.874 174.700 -0.055 0.000 1.034 168 T CA -0.870 61.194 62.100 -0.060 0.000 1.010 168 T CB 1.722 70.546 68.868 -0.074 0.000 1.068 168 T HN 0.479 nan 8.240 nan 0.000 0.481 169 V N 3.222 123.102 119.914 -0.057 0.000 2.347 169 V HA 0.414 4.533 4.120 -0.003 0.000 0.280 169 V C -0.182 175.867 176.094 -0.075 0.000 1.021 169 V CA -0.797 61.460 62.300 -0.072 0.000 0.847 169 V CB 0.906 32.688 31.823 -0.069 0.000 0.990 169 V HN 0.766 nan 8.190 nan 0.000 0.444 170 L N 5.412 126.590 121.223 -0.075 0.000 2.289 170 L HA 0.659 4.997 4.340 -0.003 0.000 0.285 170 L C 0.038 176.899 176.870 -0.015 0.000 1.049 170 L CA -0.295 54.522 54.840 -0.038 0.000 0.804 170 L CB 1.364 43.443 42.059 0.033 0.000 1.195 170 L HN 0.613 nan 8.230 nan 0.000 0.428 171 E N 2.056 122.282 120.200 0.044 0.000 2.369 171 E HA 0.722 5.070 4.350 -0.003 0.000 0.270 171 E C -1.329 175.381 176.600 0.182 0.000 0.909 171 E CA -0.666 55.790 56.400 0.094 0.000 0.775 171 E CB 2.783 32.518 29.700 0.059 0.000 1.270 171 E HN 0.757 nan 8.360 nan 0.000 0.445 172 C N -1.598 117.840 119.300 0.230 0.000 3.231 172 C HA 0.584 5.043 4.460 -0.003 0.000 0.343 172 C C -1.291 173.801 174.990 0.169 0.000 1.349 172 C CA -0.899 58.233 59.018 0.191 0.000 1.209 172 C CB -0.041 27.800 27.740 0.168 0.000 1.475 172 C HN 0.513 nan 8.230 nan 0.000 0.460 173 V N 1.559 121.512 119.914 0.065 0.000 2.427 173 V HA 0.698 4.817 4.120 -0.003 0.000 0.286 173 V C -0.114 175.973 176.094 -0.010 0.000 1.034 173 V CA -0.287 61.969 62.300 -0.072 0.000 0.893 173 V CB 1.531 33.250 31.823 -0.173 0.000 0.982 173 V HN 0.832 nan 8.190 nan 0.000 0.452 174 V N 4.685 124.603 119.914 0.007 0.000 2.495 174 V HA 0.829 4.948 4.120 -0.003 0.000 0.298 174 V C 0.008 176.071 176.094 -0.053 0.000 1.031 174 V CA -0.016 62.299 62.300 0.024 0.000 0.871 174 V CB 1.802 33.711 31.823 0.143 0.000 0.988 174 V HN 1.123 nan 8.190 nan 0.000 0.432 175 S N 2.786 118.450 115.700 -0.060 0.000 2.727 175 S HA 1.000 5.468 4.470 -0.003 0.000 0.278 175 S C -0.254 174.308 174.600 -0.065 0.000 1.186 175 S CA -0.106 58.050 58.200 -0.074 0.000 0.836 175 S CB 1.613 64.769 63.200 -0.072 0.000 1.186 175 S HN 2.247 nan 8.310 nan 0.000 0.499 176 G N 0.461 109.223 108.800 -0.063 0.000 2.434 176 G HA2 0.134 4.093 3.960 -0.003 0.000 0.671 176 G HA3 0.134 4.093 3.960 -0.003 0.000 0.671 176 G C -1.619 173.239 174.900 -0.069 0.000 1.280 176 G CA -0.629 44.438 45.100 -0.055 0.000 0.975 176 G HN 1.024 nan 8.290 nan 0.000 0.510 177 N N -0.821 117.842 118.700 -0.061 0.000 2.292 177 N HA 0.715 5.453 4.740 -0.003 0.000 0.303 177 N C 0.244 175.706 175.510 -0.080 0.000 1.140 177 N CA -0.084 52.920 53.050 -0.076 0.000 0.788 177 N CB 2.097 40.548 38.487 -0.060 0.000 1.361 177 N HN 0.969 nan 8.380 nan 0.000 0.489 178 G N 0.161 108.892 108.800 -0.116 0.000 2.511 178 G HA2 0.690 4.648 3.960 -0.003 0.000 0.318 178 G HA3 0.690 4.648 3.960 -0.003 0.000 0.318 178 G C -1.204 173.578 174.900 -0.196 0.000 1.210 178 G CA -0.310 44.707 45.100 -0.138 0.000 0.969 178 G HN 0.339 nan 8.290 nan 0.000 0.484 179 I N 0.744 121.108 120.570 -0.343 0.000 2.498 179 I HA 0.458 4.626 4.170 -0.003 0.000 0.290 179 I C -0.519 175.235 176.117 -0.606 0.000 1.032 179 I CA -0.724 60.285 61.300 -0.486 0.000 1.073 179 I CB 1.551 39.135 38.000 -0.693 0.000 1.251 179 I HN 0.286 nan 8.210 nan 0.000 0.426 180 I N 5.846 126.155 120.570 -0.435 0.000 2.465 180 I HA 0.436 4.604 4.170 -0.003 0.000 0.291 180 I C -0.039 175.726 176.117 -0.586 0.000 1.014 180 I CA -0.736 60.262 61.300 -0.502 0.000 1.093 180 I CB 1.963 39.699 38.000 -0.439 0.000 1.267 180 I HN 0.363 nan 8.210 nan 0.000 0.431 181 R N 5.667 125.804 120.500 -0.605 0.000 2.338 181 R HA 0.618 4.957 4.340 -0.003 0.000 0.317 181 R C -1.581 174.439 176.300 -0.467 0.000 0.968 181 R CA -0.633 55.224 56.100 -0.406 0.000 0.849 181 R CB 1.467 31.642 30.300 -0.209 0.000 1.128 181 R HN 0.427 nan 8.270 nan 0.000 0.448 182 Y N 1.685 121.953 120.300 -0.053 0.000 2.602 182 Y HA 0.480 5.028 4.550 -0.002 0.000 0.342 182 Y C -0.425 175.459 175.900 -0.028 0.000 1.029 182 Y CA -1.123 56.935 58.100 -0.069 0.000 1.080 182 Y CB 1.583 39.968 38.460 -0.125 0.000 1.284 182 Y HN 0.505 nan 8.280 nan 0.000 0.485 183 Y N -2.051 118.263 120.300 0.024 0.000 2.581 183 Y HA 0.761 5.310 4.550 -0.002 0.000 0.337 183 Y C -1.448 174.467 175.900 0.025 0.000 1.108 183 Y CA -1.903 56.186 58.100 -0.019 0.000 1.033 183 Y CB 1.471 39.916 38.460 -0.026 0.000 1.318 183 Y HN 0.493 nan 8.280 nan 0.000 0.459 184 R N 1.627 122.252 120.500 0.208 0.000 2.343 184 R HA 0.475 4.814 4.340 -0.003 0.000 0.320 184 R C -0.941 175.540 176.300 0.301 0.000 0.956 184 R CA -0.853 55.361 56.100 0.189 0.000 0.836 184 R CB 1.915 32.311 30.300 0.160 0.000 1.151 184 R HN 0.843 nan 8.270 nan 0.000 0.450 185 T N 4.612 119.332 114.554 0.276 0.000 2.870 185 T HA 0.256 4.605 4.350 -0.003 0.000 0.300 185 T C 0.320 175.131 174.700 0.186 0.000 0.989 185 T CA 0.097 62.365 62.100 0.280 0.000 1.139 185 T CB 0.442 69.445 68.868 0.226 0.000 0.920 185 T HN 0.245 nan 8.240 nan 0.000 0.537 186 L N 3.863 125.187 121.223 0.169 0.000 2.256 186 L HA 0.548 4.887 4.340 -0.003 0.000 0.261 186 L C -2.175 174.744 176.870 0.081 0.000 1.022 186 L CA -2.847 52.055 54.840 0.103 0.000 0.828 186 L CB 1.456 43.560 42.059 0.074 0.000 1.374 186 L HN 0.358 nan 8.230 nan 0.000 0.436 187 P HA 0.074 nan 4.420 nan 0.000 0.270 187 P C -1.218 176.104 177.300 0.036 0.000 1.223 187 P CA 0.031 63.157 63.100 0.043 0.000 0.785 187 P CB 0.251 31.969 31.700 0.031 0.000 0.923 188 D N 1.181 121.601 120.400 0.033 0.000 2.697 188 D HA -0.184 4.455 4.640 -0.003 0.000 0.238 188 D C -0.436 175.884 176.300 0.033 0.000 1.152 188 D CA 0.531 54.547 54.000 0.027 0.000 0.666 188 D CB -1.775 39.035 40.800 0.015 0.000 1.037 188 D HN 0.558 nan 8.370 nan 0.000 0.423 189 N N -1.558 117.172 118.700 0.051 0.000 2.727 189 N HA -0.229 4.510 4.740 -0.003 0.000 0.249 189 N C 0.103 175.666 175.510 0.087 0.000 1.048 189 N CA 1.539 54.631 53.050 0.070 0.000 0.714 189 N CB -1.276 37.242 38.487 0.052 0.000 0.959 189 N HN 0.708 nan 8.380 nan 0.000 0.544 190 S N -0.783 114.969 115.700 0.086 0.000 2.715 190 S HA 0.912 5.380 4.470 -0.003 0.000 0.307 190 S C -0.524 174.165 174.600 0.149 0.000 1.119 190 S CA -0.669 57.552 58.200 0.035 0.000 0.937 190 S CB 2.834 66.008 63.200 -0.044 0.000 1.150 190 S HN 0.447 nan 8.310 nan 0.000 0.521 191 Y N -2.508 117.806 120.300 0.023 0.000 2.741 191 Y HA 0.745 5.294 4.550 -0.003 0.000 0.339 191 Y C -0.981 174.943 175.900 0.040 0.000 1.226 191 Y CA -0.812 57.321 58.100 0.055 0.000 1.072 191 Y CB 1.069 39.557 38.460 0.046 0.000 1.331 191 Y HN 0.835 nan 8.280 nan 0.000 0.453 192 T N 0.984 115.684 114.554 0.244 0.000 2.881 192 T HA 0.398 4.746 4.350 -0.003 0.000 0.290 192 T C -1.608 173.255 174.700 0.271 0.000 1.000 192 T CA -0.483 61.697 62.100 0.133 0.000 0.978 192 T CB 1.353 70.259 68.868 0.063 0.000 0.997 192 T HN 0.852 nan 8.240 nan 0.000 0.443 193 E N 3.736 124.074 120.200 0.231 0.000 2.191 193 E HA 0.535 4.883 4.350 -0.003 0.000 0.278 193 E C -1.093 175.549 176.600 0.071 0.000 0.972 193 E CA -0.801 55.715 56.400 0.195 0.000 0.804 193 E CB 0.803 30.628 29.700 0.208 0.000 1.110 193 E HN 0.509 nan 8.360 nan 0.000 0.394 194 I N 4.566 125.149 120.570 0.022 0.000 2.382 194 I HA 0.177 4.346 4.170 -0.003 0.000 0.285 194 I C -0.793 175.380 176.117 0.093 0.000 1.007 194 I CA -0.593 60.712 61.300 0.007 0.000 1.142 194 I CB 1.610 39.507 38.000 -0.173 0.000 1.289 194 I HN 0.249 nan 8.210 nan 0.000 0.453 195 V N 6.388 126.338 119.914 0.059 0.000 2.383 195 V HA 0.436 4.555 4.120 -0.003 0.000 0.275 195 V C 0.001 176.115 176.094 0.034 0.000 1.036 195 V CA -0.574 61.739 62.300 0.020 0.000 0.889 195 V CB 1.283 33.111 31.823 0.007 0.000 0.985 195 V HN 0.757 nan 8.190 nan 0.000 0.459 196 Q N 5.090 124.895 119.800 0.008 0.000 2.337 196 Q HA 0.534 4.873 4.340 -0.003 0.000 0.266 196 Q C -0.609 175.351 176.000 -0.066 0.000 1.023 196 Q CA -0.860 54.950 55.803 0.011 0.000 0.829 196 Q CB 1.970 30.759 28.738 0.085 0.000 1.306 196 Q HN 0.760 nan 8.270 nan 0.000 0.449 197 R N 3.378 123.847 120.500 -0.052 0.000 2.295 197 R HA 0.457 4.795 4.340 -0.003 0.000 0.324 197 R C -0.965 175.286 176.300 -0.081 0.000 0.968 197 R CA -0.363 55.691 56.100 -0.076 0.000 0.837 197 R CB 1.016 31.287 30.300 -0.049 0.000 1.133 197 R HN 0.516 nan 8.270 nan 0.000 0.450 198 V N 1.643 121.485 119.914 -0.121 0.000 2.667 198 V HA 0.474 4.593 4.120 -0.003 0.000 0.308 198 V C -0.375 175.621 176.094 -0.165 0.000 1.048 198 V CA -1.245 60.961 62.300 -0.157 0.000 0.928 198 V CB 1.770 33.441 31.823 -0.254 0.000 1.004 198 V HN 0.731 nan 8.190 nan 0.000 0.444 199 N N 1.881 120.484 118.700 -0.162 0.000 2.488 199 N HA 0.187 4.926 4.740 -0.003 0.000 0.274 199 N C 0.628 176.019 175.510 -0.199 0.000 1.111 199 N CA -0.299 52.665 53.050 -0.143 0.000 0.974 199 N CB 1.374 39.797 38.487 -0.106 0.000 1.089 199 N HN 0.899 nan 8.380 nan 0.000 0.465 200 I N 5.495 125.958 120.570 -0.178 0.000 2.423 200 I HA -0.220 3.948 4.170 -0.003 0.000 0.254 200 I C 1.963 177.942 176.117 -0.232 0.000 1.151 200 I CA 1.062 62.236 61.300 -0.211 0.000 1.421 200 I CB -0.231 37.666 38.000 -0.172 0.000 1.079 200 I HN 0.743 nan 8.210 nan 0.000 0.431 201 I N -2.537 117.924 120.570 -0.181 0.000 2.394 201 I HA -0.161 4.008 4.170 -0.003 0.000 0.251 201 I C 1.571 177.595 176.117 -0.154 0.000 1.136 201 I CA 1.464 62.670 61.300 -0.157 0.000 1.425 201 I CB -0.851 37.094 38.000 -0.091 0.000 1.079 201 I HN 0.063 nan 8.210 nan 0.000 0.425 202 D N 1.509 121.803 120.400 -0.177 0.000 2.183 202 D HA -0.056 4.583 4.640 -0.003 0.000 0.203 202 D C 2.553 178.694 176.300 -0.264 0.000 0.969 202 D CA 1.081 54.980 54.000 -0.169 0.000 0.842 202 D CB 0.056 40.758 40.800 -0.163 0.000 0.957 202 D HN 0.345 nan 8.370 nan 0.000 0.484 203 V N 1.373 121.035 119.914 -0.419 0.000 2.307 203 V HA -0.199 3.920 4.120 -0.003 0.000 0.245 203 V C 2.666 178.649 176.094 -0.185 0.000 1.045 203 V CA 1.113 63.131 62.300 -0.471 0.000 1.024 203 V CB -0.435 31.122 31.823 -0.443 0.000 0.651 203 V HN 0.157 nan 8.190 nan 0.000 0.449 204 L N -0.489 120.600 121.223 -0.224 0.000 2.046 204 L HA -0.241 4.098 4.340 -0.003 0.000 0.208 204 L C 2.615 179.432 176.870 -0.087 0.000 1.077 204 L CA 1.874 56.582 54.840 -0.220 0.000 0.747 204 L CB -0.565 41.221 42.059 -0.454 0.000 0.896 204 L HN 0.380 nan 8.230 nan 0.000 0.432 205 Q N -0.086 119.675 119.800 -0.065 0.000 2.079 205 Q HA -0.187 4.151 4.340 -0.003 0.000 0.200 205 Q C 2.318 178.346 176.000 0.046 0.000 0.974 205 Q CA 1.714 57.519 55.803 0.004 0.000 0.840 205 Q CB -0.072 28.670 28.738 0.006 0.000 0.898 205 Q HN 0.495 nan 8.270 nan 0.000 0.430 206 A N 0.755 123.619 122.820 0.073 0.000 1.898 206 A HA -0.180 4.138 4.320 -0.003 0.000 0.216 206 A C 1.719 179.385 177.584 0.136 0.000 1.181 206 A CA 1.660 53.791 52.037 0.156 0.000 0.620 206 A CB -0.546 18.661 19.000 0.346 0.000 0.819 206 A HN 0.420 nan 8.150 nan 0.000 0.442 207 N N -0.734 118.037 118.700 0.118 0.000 2.457 207 N HA 0.082 4.821 4.740 -0.003 0.000 0.180 207 N C 1.243 176.797 175.510 0.073 0.000 1.050 207 N CA 1.189 54.295 53.050 0.094 0.000 0.906 207 N CB -0.201 38.332 38.487 0.076 0.000 0.968 207 N HN 0.677 nan 8.380 nan 0.000 0.445 208 G N 0.200 109.041 108.800 0.069 0.000 2.160 208 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.251 208 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.251 208 G C -0.043 174.919 174.900 0.104 0.000 1.008 208 G CA 0.590 45.736 45.100 0.078 0.000 0.724 208 G HN 0.302 nan 8.290 nan 0.000 0.514 209 T N 2.281 116.899 114.554 0.107 0.000 2.800 209 T HA 0.339 4.687 4.350 -0.003 0.000 0.283 209 T C -1.568 173.314 174.700 0.303 0.000 0.999 209 T CA 0.255 62.462 62.100 0.178 0.000 1.176 209 T CB 0.866 69.810 68.868 0.126 0.000 0.973 209 T HN 0.277 nan 8.240 nan 0.000 0.519 210 P HA 0.348 nan 4.420 nan 0.000 0.271 210 P C 1.031 178.474 177.300 0.238 0.000 1.218 210 P CA 0.312 63.537 63.100 0.209 0.000 0.780 210 P CB 0.422 32.202 31.700 0.133 0.000 0.901 211 G N 0.027 108.868 108.800 0.069 0.000 2.157 211 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.239 211 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.239 211 G C -0.278 174.401 174.900 -0.369 0.000 0.982 211 G CA -0.519 44.450 45.100 -0.218 0.000 0.650 211 G HN 0.384 nan 8.290 nan 0.000 0.527 212 F N 0.723 120.729 119.950 0.093 0.000 2.563 212 F HA 0.708 5.234 4.527 -0.003 0.000 0.316 212 F C 0.511 176.363 175.800 0.087 0.000 1.076 212 F CA -0.120 57.954 58.000 0.122 0.000 0.921 212 F CB 2.438 41.529 39.000 0.153 0.000 1.209 212 F HN 0.199 nan 8.300 nan 0.000 0.462 213 T N 1.251 115.998 114.554 0.322 0.000 2.824 213 T HA 0.728 5.077 4.350 -0.003 0.000 0.282 213 T C -0.869 173.989 174.700 0.263 0.000 0.993 213 T CA -0.785 61.446 62.100 0.219 0.000 0.967 213 T CB 1.033 69.987 68.868 0.143 0.000 0.960 213 T HN 0.295 nan 8.240 nan 0.000 0.441 214 I N 2.520 123.199 120.570 0.181 0.000 2.437 214 I HA 0.535 4.703 4.170 -0.003 0.000 0.298 214 I C 0.396 176.596 176.117 0.138 0.000 0.984 214 I CA -0.800 60.586 61.300 0.143 0.000 1.214 214 I CB 1.447 39.493 38.000 0.077 0.000 1.365 214 I HN 0.832 nan 8.210 nan 0.000 0.469 215 S N 4.548 120.330 115.700 0.137 0.000 2.653 215 S HA 0.315 4.783 4.470 -0.003 0.000 0.272 215 S C 0.776 175.420 174.600 0.073 0.000 1.221 215 S CA -0.600 57.676 58.200 0.127 0.000 1.149 215 S CB 0.424 63.752 63.200 0.214 0.000 1.029 215 S HN 0.519 nan 8.310 nan 0.000 0.481 216 K N 2.647 123.078 120.400 0.051 0.000 2.063 216 K HA -0.073 4.246 4.320 -0.003 0.000 0.208 216 K C 1.661 178.281 176.600 0.033 0.000 1.048 216 K CA 1.694 58.000 56.287 0.031 0.000 0.928 216 K CB -0.211 32.305 32.500 0.027 0.000 0.713 216 K HN 0.516 nan 8.250 nan 0.000 0.442 217 E N 0.942 121.168 120.200 0.044 0.000 2.068 217 E HA -0.226 4.122 4.350 -0.003 0.000 0.207 217 E C 1.697 178.323 176.600 0.044 0.000 1.032 217 E CA 1.774 58.199 56.400 0.042 0.000 0.839 217 E CB -0.184 29.545 29.700 0.049 0.000 0.758 217 E HN 0.396 nan 8.360 nan 0.000 0.457 218 Q N -0.154 119.683 119.800 0.063 0.000 2.403 218 Q HA 0.084 4.422 4.340 -0.003 0.000 0.203 218 Q C -0.144 175.869 176.000 0.021 0.000 0.932 218 Q CA 0.196 56.033 55.803 0.056 0.000 0.945 218 Q CB 0.057 28.859 28.738 0.107 0.000 1.045 218 Q HN 0.222 nan 8.270 nan 0.000 0.511 219 N N 1.678 120.387 118.700 0.014 0.000 2.725 219 N HA -0.220 4.518 4.740 -0.003 0.000 0.251 219 N C -1.166 174.321 175.510 -0.039 0.000 1.031 219 N CA 1.020 54.064 53.050 -0.011 0.000 0.720 219 N CB -0.604 37.875 38.487 -0.013 0.000 0.930 219 N HN 0.516 nan 8.380 nan 0.000 0.543 220 R N -1.462 119.011 120.500 -0.045 0.000 2.733 220 R HA 0.837 5.175 4.340 -0.003 0.000 0.272 220 R C -1.662 174.584 176.300 -0.089 0.000 1.029 220 R CA -0.623 55.410 56.100 -0.112 0.000 0.888 220 R CB 0.720 30.888 30.300 -0.221 0.000 1.251 220 R HN 0.162 nan 8.270 nan 0.000 0.464 221 A N 1.258 124.017 122.820 -0.101 0.000 2.355 221 A HA 0.649 4.967 4.320 -0.003 0.000 0.317 221 A C -1.726 175.903 177.584 0.075 0.000 1.094 221 A CA -0.700 51.375 52.037 0.063 0.000 0.764 221 A CB 0.962 19.998 19.000 0.060 0.000 1.230 221 A HN 0.575 nan 8.150 nan 0.000 0.448 222 Y N 1.096 121.550 120.300 0.257 0.000 2.335 222 Y HA 0.464 5.012 4.550 -0.003 0.000 0.339 222 Y C -0.258 175.768 175.900 0.210 0.000 0.987 222 Y CA -0.095 58.126 58.100 0.202 0.000 1.140 222 Y CB 1.334 39.852 38.460 0.096 0.000 1.173 222 Y HN 0.649 nan 8.280 nan 0.000 0.486 223 F N 2.827 122.840 119.950 0.105 0.000 2.404 223 F HA 0.580 5.105 4.527 -0.003 0.000 0.339 223 F C -0.267 175.437 175.800 -0.161 0.000 1.105 223 F CA -0.403 57.430 58.000 -0.278 0.000 1.087 223 F CB 1.123 39.893 39.000 -0.382 0.000 1.143 223 F HN 0.312 nan 8.300 nan 0.000 0.491 224 T N 5.081 118.876 114.554 -1.265 0.000 2.864 224 T HA 0.627 4.976 4.350 -0.003 0.000 0.299 224 T C 0.041 173.991 174.700 -1.251 0.000 1.011 224 T CA -0.512 61.048 62.100 -0.901 0.000 0.975 224 T CB 0.988 69.593 68.868 -0.438 0.000 0.962 224 T HN 0.921 nan 8.240 nan 0.000 0.448 225 G N 1.486 109.765 108.800 -0.868 0.000 3.209 225 G HA2 0.811 4.769 3.960 -0.003 0.000 0.236 225 G HA3 0.811 4.769 3.960 -0.003 0.000 0.236 225 G C -1.345 173.463 174.900 -0.153 0.000 1.329 225 G CA -0.543 44.311 45.100 -0.409 0.000 1.015 225 G HN 0.619 nan 8.290 nan 0.000 0.571 226 E N -1.808 118.370 120.200 -0.036 0.000 2.390 226 E HA 0.573 4.921 4.350 -0.003 0.000 0.277 226 E C -0.544 176.057 176.600 0.001 0.000 0.939 226 E CA -0.621 55.760 56.400 -0.032 0.000 0.769 226 E CB 1.996 31.671 29.700 -0.041 0.000 1.251 226 E HN 0.882 nan 8.360 nan 0.000 0.450 227 G N 0.458 109.251 108.800 -0.013 0.000 2.846 227 G HA2 0.678 4.637 3.960 -0.003 0.000 0.299 227 G HA3 0.678 4.637 3.960 -0.003 0.000 0.299 227 G C -1.034 173.853 174.900 -0.023 0.000 1.242 227 G CA -0.011 45.087 45.100 -0.004 0.000 0.800 227 G HN 0.642 nan 8.290 nan 0.000 0.538 228 T N -2.185 112.353 114.554 -0.027 0.000 2.853 228 T HA 0.712 5.060 4.350 -0.003 0.000 0.311 228 T C -0.749 173.904 174.700 -0.078 0.000 1.307 228 T CA -0.458 61.615 62.100 -0.046 0.000 1.019 228 T CB 1.641 70.495 68.868 -0.024 0.000 1.264 228 T HN 1.565 nan 8.240 nan 0.000 0.497 229 I N -1.188 119.320 120.570 -0.103 0.000 2.894 229 I HA 0.896 5.065 4.170 -0.003 0.000 0.302 229 I C -0.941 175.147 176.117 -0.049 0.000 1.188 229 I CA -1.077 60.142 61.300 -0.136 0.000 1.014 229 I CB 2.487 40.246 38.000 -0.401 0.000 1.242 229 I HN 1.038 nan 8.210 nan 0.000 0.430 230 S N 2.361 117.988 115.700 -0.121 0.000 2.550 230 S HA 1.029 5.498 4.470 -0.003 0.000 0.270 230 S C -0.543 173.711 174.600 -0.577 0.000 1.145 230 S CA -0.099 57.880 58.200 -0.367 0.000 0.852 230 S CB 1.786 64.851 63.200 -0.226 0.000 1.119 230 S HN 1.801 nan 8.310 nan 0.000 0.465 231 G N 0.652 108.769 108.800 -1.140 0.000 2.321 231 G HA2 0.519 4.478 3.960 -0.003 0.000 0.296 231 G HA3 0.519 4.478 3.960 -0.003 0.000 0.296 231 G C -2.425 172.100 174.900 -0.626 0.000 1.287 231 G CA -0.753 43.927 45.100 -0.700 0.000 0.846 231 G HN 0.814 nan 8.290 nan 0.000 0.508 232 Q N -1.062 118.681 119.800 -0.094 0.000 2.456 232 Q HA 0.769 5.108 4.340 -0.003 0.000 0.283 232 Q C -0.769 175.375 176.000 0.240 0.000 1.084 232 Q CA -0.914 54.946 55.803 0.095 0.000 0.801 232 Q CB 3.167 31.941 28.738 0.060 0.000 1.434 232 Q HN 0.960 nan 8.270 nan 0.000 0.419 233 I N -3.018 117.671 120.570 0.198 0.000 2.787 233 I HA 0.689 4.857 4.170 -0.003 0.000 0.294 233 I C -0.456 175.688 176.117 0.044 0.000 1.365 233 I CA -1.122 60.279 61.300 0.167 0.000 1.029 233 I CB 1.892 40.004 38.000 0.186 0.000 1.313 233 I HN 0.606 nan 8.210 nan 0.000 0.431 234 G N 4.328 113.221 108.800 0.155 0.000 2.364 234 G HA2 0.454 4.412 3.960 -0.003 0.000 0.267 234 G HA3 0.454 4.412 3.960 -0.003 0.000 0.267 234 G C 0.233 175.132 174.900 -0.003 0.000 1.233 234 G CA -0.526 44.618 45.100 0.073 0.000 0.885 234 G HN 0.739 nan 8.290 nan 0.000 0.490 235 L N 0.998 122.094 121.223 -0.211 0.000 2.286 235 L HA 0.282 4.620 4.340 -0.003 0.000 0.203 235 L C 1.362 178.118 176.870 -0.189 0.000 1.068 235 L CA 0.578 55.287 54.840 -0.218 0.000 0.811 235 L CB -0.075 41.782 42.059 -0.335 0.000 0.989 235 L HN 0.781 nan 8.230 nan 0.000 0.467 236 Q N -0.848 118.746 119.800 -0.343 0.000 2.687 236 Q HA 0.422 4.760 4.340 -0.003 0.000 0.295 236 Q C -1.204 174.367 176.000 -0.715 0.000 0.920 236 Q CA -0.882 54.657 55.803 -0.440 0.000 0.766 236 Q CB 1.854 30.314 28.738 -0.464 0.000 1.467 236 Q HN -0.010 nan 8.270 nan 0.000 0.415 237 T N -1.371 112.738 114.554 -0.743 0.000 2.924 237 T HA 0.836 5.184 4.350 -0.003 0.000 0.291 237 T C -0.948 173.286 174.700 -0.776 0.000 1.045 237 T CA -0.572 61.076 62.100 -0.754 0.000 1.015 237 T CB 1.014 69.549 68.868 -0.554 0.000 1.103 237 T HN 0.417 nan 8.240 nan 0.000 0.496 238 F N -0.075 119.743 119.950 -0.221 0.000 2.578 238 F HA 0.658 5.183 4.527 -0.003 0.000 0.311 238 F C -0.416 175.384 175.800 -0.000 0.000 1.094 238 F CA -1.271 56.679 58.000 -0.084 0.000 0.923 238 F CB 2.032 40.965 39.000 -0.112 0.000 1.230 238 F HN 0.465 nan 8.300 nan 0.000 0.450 239 I N 2.991 123.712 120.570 0.251 0.000 2.382 239 I HA 0.302 4.471 4.170 -0.003 0.000 0.286 239 I C -1.203 174.992 176.117 0.130 0.000 1.002 239 I CA -0.528 60.882 61.300 0.183 0.000 1.135 239 I CB 1.395 39.525 38.000 0.217 0.000 1.288 239 I HN 0.504 nan 8.210 nan 0.000 0.448 240 D N 6.603 127.039 120.400 0.059 0.000 2.375 240 D HA 0.399 5.037 4.640 -0.003 0.000 0.247 240 D C -0.723 175.582 176.300 0.009 0.000 1.061 240 D CA -0.253 53.768 54.000 0.036 0.000 0.834 240 D CB 3.233 44.034 40.800 0.002 0.000 1.247 240 D HN 0.062 nan 8.370 nan 0.000 0.489 241 V N 2.387 122.327 119.914 0.044 0.000 2.409 241 V HA 0.244 4.363 4.120 -0.003 0.000 0.291 241 V C 0.219 176.354 176.094 0.068 0.000 1.020 241 V CA -0.820 61.515 62.300 0.059 0.000 0.848 241 V CB 1.923 33.837 31.823 0.152 0.000 0.990 241 V HN 0.268 nan 8.190 nan 0.000 0.430 242 V N 6.796 126.746 119.914 0.059 0.000 2.350 242 V HA 0.462 4.580 4.120 -0.003 0.000 0.276 242 V C -0.019 176.135 176.094 0.099 0.000 1.028 242 V CA -0.242 62.097 62.300 0.065 0.000 0.860 242 V CB 1.433 33.281 31.823 0.043 0.000 0.990 242 V HN 0.671 nan 8.190 nan 0.000 0.453 243 I N 6.088 126.726 120.570 0.113 0.000 2.354 243 I HA 0.546 4.715 4.170 -0.003 0.000 0.292 243 I C 0.052 176.279 176.117 0.183 0.000 0.989 243 I CA -0.190 61.204 61.300 0.157 0.000 1.188 243 I CB 1.386 39.474 38.000 0.146 0.000 1.342 243 I HN 0.773 nan 8.210 nan 0.000 0.457 244 E N 7.805 128.117 120.200 0.186 0.000 2.390 244 E HA 0.535 4.883 4.350 -0.003 0.000 0.277 244 E C -3.008 173.505 176.600 -0.146 0.000 0.939 244 E CA -2.209 54.243 56.400 0.087 0.000 0.769 244 E CB 2.495 32.219 29.700 0.040 0.000 1.251 244 E HN 0.128 nan 8.360 nan 0.000 0.450 245 P HA 0.136 nan 4.420 nan 0.000 0.275 245 P C -0.250 176.941 177.300 -0.182 0.000 1.228 245 P CA -0.314 62.378 63.100 -0.680 0.000 0.786 245 P CB 0.958 32.385 31.700 -0.456 0.000 0.927 246 L N 3.818 125.016 121.223 -0.041 0.000 2.395 246 L HA 0.290 4.628 4.340 -0.003 0.000 0.269 246 L C -1.873 175.087 176.870 0.151 0.000 1.133 246 L CA -2.269 52.635 54.840 0.106 0.000 0.812 246 L CB -0.342 41.839 42.059 0.204 0.000 1.125 246 L HN 0.204 nan 8.230 nan 0.000 0.452 247 P HA -0.076 nan 4.420 nan 0.000 0.259 247 P C 0.601 177.850 177.300 -0.084 0.000 1.155 247 P CA 1.129 64.230 63.100 0.003 0.000 0.759 247 P CB 0.305 32.007 31.700 0.005 0.000 0.753 248 G N 1.173 109.864 108.800 -0.182 0.000 2.130 248 G HA2 -0.148 3.811 3.960 -0.003 0.000 0.216 248 G HA3 -0.148 3.811 3.960 -0.003 0.000 0.216 248 G C -0.021 174.437 174.900 -0.736 0.000 0.999 248 G CA -0.510 44.348 45.100 -0.403 0.000 0.686 248 G HN 0.695 nan 8.290 nan 0.000 0.515 249 H N -1.027 117.985 119.070 -0.097 0.000 2.966 249 H HA 0.850 5.404 4.556 -0.003 0.000 0.330 249 H C 0.174 175.465 175.328 -0.062 0.000 1.292 249 H CA 0.054 56.046 56.048 -0.094 0.000 1.127 249 H CB 1.716 31.426 29.762 -0.087 0.000 1.863 249 H HN 0.907 nan 8.280 nan 0.000 0.543 250 A N 0.000 122.897 122.820 0.128 0.000 2.254 250 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 250 A CA 0.000 52.090 52.037 0.088 0.000 0.836 250 A CB 0.000 19.037 19.000 0.062 0.000 0.831 250 A HN 0.000 nan 8.150 nan 0.000 0.486