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 3pci_1_D DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.500 122.071 120.570 0.002 0.000 2.416 2 I HA 0.241 4.411 4.170 -0.000 0.000 0.288 2 I C 0.240 176.358 176.117 0.002 0.000 1.051 2 I CA -0.007 61.295 61.300 0.002 0.000 1.375 2 I CB 0.406 38.407 38.000 0.002 0.000 1.407 2 I HN 0.271 nan 8.210 nan 0.000 0.516 3 E N 5.840 126.041 120.200 0.002 0.000 2.210 3 E HA 0.474 4.824 4.350 -0.000 0.000 0.266 3 E C -0.671 175.930 176.600 0.002 0.000 0.883 3 E CA -0.890 55.511 56.400 0.002 0.000 0.761 3 E CB 2.873 32.574 29.700 0.001 0.000 1.156 3 E HN 0.205 nan 8.360 nan 0.000 0.412 4 L N 1.185 122.409 121.223 0.002 0.000 2.635 4 L HA 0.410 4.749 4.340 -0.000 0.000 0.250 4 L C 0.378 177.249 176.870 0.002 0.000 1.117 4 L CA -0.789 54.052 54.840 0.002 0.000 0.834 4 L CB 0.188 42.249 42.059 0.003 0.000 1.544 4 L HN 0.444 nan 8.230 nan 0.000 0.511 5 L N 2.704 123.927 121.223 0.001 0.000 2.453 5 L HA 0.187 4.526 4.340 -0.000 0.000 0.272 5 L C -1.765 175.106 176.870 0.002 0.000 1.182 5 L CA -1.555 53.286 54.840 0.001 0.000 0.858 5 L CB 0.014 42.073 42.059 0.001 0.000 1.120 5 L HN 0.470 nan 8.230 nan 0.000 0.474 6 P HA 0.086 nan 4.420 nan 0.000 0.275 6 P C -0.557 176.745 177.300 0.003 0.000 1.228 6 P CA -0.435 62.666 63.100 0.002 0.000 0.786 6 P CB 0.807 32.508 31.700 0.001 0.000 0.927 7 E N 0.926 121.129 120.200 0.005 0.000 2.383 7 E HA 0.084 4.434 4.350 -0.000 0.000 0.264 7 E C -0.409 176.196 176.600 0.009 0.000 1.050 7 E CA -0.273 56.132 56.400 0.009 0.000 0.896 7 E CB 0.455 30.163 29.700 0.013 0.000 0.982 7 E HN 0.346 nan 8.360 nan 0.000 0.424 8 T N 5.760 120.320 114.554 0.010 0.000 2.902 8 T HA 0.115 4.465 4.350 -0.000 0.000 0.301 8 T C -2.178 172.531 174.700 0.015 0.000 1.012 8 T CA -0.921 61.185 62.100 0.010 0.000 1.151 8 T CB 0.444 69.317 68.868 0.009 0.000 0.946 8 T HN 0.387 nan 8.240 nan 0.000 0.542 9 P HA 0.178 nan 4.420 nan 0.000 0.268 9 P C -0.160 177.154 177.300 0.023 0.000 1.205 9 P CA -0.275 62.833 63.100 0.013 0.000 0.771 9 P CB 0.511 32.215 31.700 0.007 0.000 0.858 10 S N 2.305 118.023 115.700 0.031 0.000 2.603 10 S HA 0.265 4.735 4.470 -0.000 0.000 0.268 10 S C -0.553 174.069 174.600 0.037 0.000 1.317 10 S CA -0.328 57.904 58.200 0.053 0.000 1.012 10 S CB 0.039 63.282 63.200 0.072 0.000 0.926 10 S HN 0.330 nan 8.310 nan 0.000 0.539 11 Q N 1.078 120.907 119.800 0.049 0.000 2.418 11 Q HA 0.244 4.584 4.340 -0.000 0.000 0.282 11 Q C -0.570 175.459 176.000 0.049 0.000 1.044 11 Q CA -0.620 55.202 55.803 0.032 0.000 0.813 11 Q CB 1.575 30.323 28.738 0.017 0.000 1.428 11 Q HN 0.817 nan 8.270 nan 0.000 0.402 12 T N -0.036 114.537 114.554 0.032 0.000 2.908 12 T HA 0.132 4.481 4.350 -0.000 0.000 0.325 12 T C 1.158 175.878 174.700 0.035 0.000 1.092 12 T CA 0.890 63.014 62.100 0.039 0.000 1.125 12 T CB 0.504 69.377 68.868 0.009 0.000 1.016 12 T HN 0.641 nan 8.240 nan 0.000 0.550 13 A N 3.419 126.271 122.820 0.053 0.000 2.016 13 A HA 0.493 4.812 4.320 -0.000 0.000 0.217 13 A C 1.504 179.054 177.584 -0.057 0.000 1.162 13 A CA 1.079 53.112 52.037 -0.007 0.000 0.662 13 A CB -1.362 17.645 19.000 0.013 0.000 0.812 13 A HN 2.022 nan 8.150 nan 0.000 0.450 14 G N -1.351 107.418 108.800 -0.052 0.000 2.828 14 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.463 14 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.463 14 G C -1.443 173.352 174.900 -0.174 0.000 1.394 14 G CA -0.158 44.876 45.100 -0.111 0.000 0.862 14 G HN 0.184 nan 8.290 nan 0.000 0.540 15 P HA 0.050 nan 4.420 nan 0.000 0.225 15 P C 0.734 177.813 177.300 -0.369 0.000 1.156 15 P CA 1.355 64.200 63.100 -0.426 0.000 0.787 15 P CB -0.004 31.265 31.700 -0.718 0.000 0.802 16 Y N -1.329 118.971 120.300 0.000 0.000 2.532 16 Y HA 0.157 4.707 4.550 -0.001 0.000 0.283 16 Y C 2.201 178.061 175.900 -0.067 0.000 1.181 16 Y CA -1.003 57.111 58.100 0.024 0.000 1.256 16 Y CB -1.233 37.227 38.460 0.001 0.000 1.112 16 Y HN -0.232 nan 8.280 nan 0.000 0.521 17 V N 0.374 120.201 119.914 -0.145 0.000 2.439 17 V HA -0.393 3.727 4.120 -0.000 0.000 0.253 17 V C 1.869 177.724 176.094 -0.399 0.000 1.074 17 V CA 2.473 64.561 62.300 -0.353 0.000 1.076 17 V CB -0.232 31.305 31.823 -0.478 0.000 0.664 17 V HN 0.558 nan 8.190 nan 0.000 0.461 18 H N 0.387 119.461 119.070 0.007 0.000 2.352 18 H HA -0.151 4.405 4.556 -0.000 0.000 0.299 18 H C 2.264 177.573 175.328 -0.033 0.000 1.097 18 H CA 2.262 58.318 56.048 0.013 0.000 1.311 18 H CB -0.548 29.320 29.762 0.175 0.000 1.377 18 H HN 0.637 nan 8.280 nan 0.000 0.504 19 I N -0.365 120.278 120.570 0.120 0.000 2.248 19 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 19 I C 2.319 178.417 176.117 -0.032 0.000 1.107 19 I CA 2.110 63.433 61.300 0.039 0.000 1.373 19 I CB -0.512 37.508 38.000 0.032 0.000 1.055 19 I HN 0.269 nan 8.210 nan 0.000 0.418 20 G N 1.376 110.129 108.800 -0.079 0.000 2.411 20 G HA2 0.115 4.075 3.960 -0.000 0.000 0.213 20 G HA3 0.115 4.075 3.960 -0.000 0.000 0.213 20 G C 1.448 176.251 174.900 -0.162 0.000 1.166 20 G CA 0.513 45.539 45.100 -0.124 0.000 0.802 20 G HN 0.466 nan 8.290 nan 0.000 0.533 21 L N -0.438 120.635 121.223 -0.251 0.000 3.184 21 L HA 0.557 4.897 4.340 -0.000 0.000 0.283 21 L C 0.623 177.447 176.870 -0.076 0.000 1.218 21 L CA 0.055 54.744 54.840 -0.253 0.000 1.028 21 L CB 1.005 42.649 42.059 -0.692 0.000 1.400 21 L HN 0.191 nan 8.230 nan 0.000 0.591 22 A N -0.225 122.554 122.820 -0.069 0.000 3.455 22 A HA 0.383 4.702 4.320 -0.000 0.000 0.225 22 A C 0.567 178.049 177.584 -0.169 0.000 1.052 22 A CA -0.328 51.643 52.037 -0.110 0.000 1.005 22 A CB 0.033 19.172 19.000 0.233 0.000 1.318 22 A HN 0.073 nan 8.150 nan 0.000 0.639 23 L N 0.457 121.570 121.223 -0.183 0.000 1.997 23 L HA -0.285 4.054 4.340 -0.000 0.000 0.227 23 L C 2.416 179.194 176.870 -0.153 0.000 1.087 23 L CA 2.744 57.503 54.840 -0.135 0.000 0.797 23 L CB -0.889 41.103 42.059 -0.111 0.000 0.902 23 L HN 0.746 nan 8.230 nan 0.000 0.441 24 E N -1.033 119.011 120.200 -0.260 0.000 2.068 24 E HA -0.346 4.004 4.350 -0.000 0.000 0.207 24 E C 2.183 178.678 176.600 -0.175 0.000 1.032 24 E CA 1.613 57.876 56.400 -0.228 0.000 0.839 24 E CB -0.352 29.150 29.700 -0.331 0.000 0.758 24 E HN 0.543 nan 8.360 nan 0.000 0.457 25 A N 0.878 123.553 122.820 -0.240 0.000 1.978 25 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 25 A C 2.291 179.822 177.584 -0.088 0.000 1.170 25 A CA 1.822 53.718 52.037 -0.235 0.000 0.636 25 A CB -0.621 18.195 19.000 -0.306 0.000 0.810 25 A HN 0.347 nan 8.150 nan 0.000 0.448 26 A N -1.668 121.175 122.820 0.038 0.000 2.121 26 A HA 0.349 4.668 4.320 -0.000 0.000 0.218 26 A C 1.877 179.522 177.584 0.101 0.000 1.154 26 A CA 1.420 53.554 52.037 0.162 0.000 0.679 26 A CB -1.003 18.074 19.000 0.128 0.000 0.795 26 A HN 2.029 nan 8.150 nan 0.000 0.458 27 G N -0.704 108.112 108.800 0.027 0.000 2.204 27 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.244 27 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.244 27 G C -0.445 174.452 174.900 -0.004 0.000 1.062 27 G CA 0.127 45.233 45.100 0.010 0.000 0.798 27 G HN 0.514 nan 8.290 nan 0.000 0.496 28 N N 0.412 119.099 118.700 -0.021 0.000 2.362 28 N HA 0.646 5.386 4.740 -0.000 0.000 0.299 28 N C -2.438 173.049 175.510 -0.039 0.000 1.170 28 N CA -1.569 51.466 53.050 -0.026 0.000 0.825 28 N CB 1.851 40.324 38.487 -0.023 0.000 1.299 28 N HN 0.115 nan 8.380 nan 0.000 0.502 29 P HA 0.028 nan 4.420 nan 0.000 0.266 29 P C -0.024 177.251 177.300 -0.041 0.000 1.195 29 P CA 0.062 63.142 63.100 -0.032 0.000 0.768 29 P CB 0.236 31.922 31.700 -0.023 0.000 0.838 30 T N 1.100 115.628 114.554 -0.044 0.000 2.884 30 T HA 0.553 4.903 4.350 -0.000 0.000 0.277 30 T C 0.445 175.130 174.700 -0.025 0.000 0.976 30 T CA -0.805 61.266 62.100 -0.049 0.000 0.956 30 T CB 1.169 69.998 68.868 -0.065 0.000 1.113 30 T HN 0.305 nan 8.240 nan 0.000 0.554 31 R N -0.168 120.323 120.500 -0.016 0.000 2.700 31 R HA 0.382 4.722 4.340 -0.000 0.000 0.253 31 R C 0.971 177.278 176.300 0.012 0.000 1.091 31 R CA -0.868 55.232 56.100 -0.001 0.000 1.104 31 R CB 0.447 30.749 30.300 0.003 0.000 1.202 31 R HN 0.634 nan 8.270 nan 0.000 0.532 32 D N 1.165 121.576 120.400 0.018 0.000 2.160 32 D HA -0.186 4.454 4.640 -0.000 0.000 0.189 32 D C -0.073 176.253 176.300 0.043 0.000 1.003 32 D CA 1.801 55.817 54.000 0.027 0.000 0.846 32 D CB 0.239 41.055 40.800 0.027 0.000 0.949 32 D HN 0.383 nan 8.370 nan 0.000 0.446 33 Q N 0.526 120.360 119.800 0.056 0.000 2.331 33 Q HA 0.370 4.710 4.340 -0.000 0.000 0.267 33 Q C -0.609 175.452 176.000 0.101 0.000 1.006 33 Q CA -0.524 55.333 55.803 0.089 0.000 0.818 33 Q CB 2.398 31.199 28.738 0.105 0.000 1.276 33 Q HN 0.013 nan 8.270 nan 0.000 0.450 34 E N 2.242 122.521 120.200 0.132 0.000 2.288 34 E HA 0.454 4.804 4.350 -0.000 0.000 0.268 34 E C -0.689 176.065 176.600 0.255 0.000 0.885 34 E CA -0.799 55.688 56.400 0.145 0.000 0.767 34 E CB 2.388 32.135 29.700 0.079 0.000 1.220 34 E HN 0.533 nan 8.360 nan 0.000 0.427 35 I N 2.197 122.925 120.570 0.264 0.000 2.301 35 I HA 0.269 4.439 4.170 -0.000 0.000 0.292 35 I C 0.214 176.620 176.117 0.482 0.000 1.046 35 I CA -0.232 61.261 61.300 0.321 0.000 1.282 35 I CB 0.736 38.833 38.000 0.163 0.000 1.409 35 I HN 0.260 nan 8.210 nan 0.000 0.484 36 W N 5.792 127.175 121.300 0.138 0.000 3.698 36 W HA 0.174 4.833 4.660 -0.001 0.000 0.348 36 W C 0.447 177.007 176.519 0.068 0.000 1.157 36 W CA -0.567 56.836 57.345 0.097 0.000 0.951 36 W CB 1.279 30.803 29.460 0.107 0.000 1.671 36 W HN 0.522 nan 8.180 nan 0.000 0.615 37 N N 1.742 120.024 118.700 -0.697 0.000 2.434 37 N HA 0.002 4.742 4.740 -0.000 0.000 0.196 37 N C -0.333 175.122 175.510 -0.092 0.000 1.183 37 N CA 0.241 52.977 53.050 -0.523 0.000 0.849 37 N CB -0.150 37.846 38.487 -0.819 0.000 0.992 37 N HN 0.150 nan 8.380 nan 0.000 0.460 38 R N 0.298 120.820 120.500 0.035 0.000 2.335 38 R HA 0.321 4.661 4.340 -0.000 0.000 0.302 38 R C 0.207 176.531 176.300 0.039 0.000 1.147 38 R CA -0.427 55.742 56.100 0.114 0.000 1.111 38 R CB 0.262 30.635 30.300 0.123 0.000 1.122 38 R HN 0.001 nan 8.270 nan 0.000 0.557 39 L N 1.332 122.547 121.223 -0.013 0.000 2.240 39 L HA 0.287 4.626 4.340 -0.000 0.000 0.211 39 L C 0.726 177.491 176.870 -0.176 0.000 1.106 39 L CA 0.932 55.664 54.840 -0.180 0.000 0.793 39 L CB -0.160 41.729 42.059 -0.284 0.000 0.927 39 L HN 0.492 nan 8.230 nan 0.000 0.446 40 A N -0.816 122.035 122.820 0.053 0.000 2.355 40 A HA 0.621 4.940 4.320 -0.000 0.000 0.317 40 A C -0.287 177.386 177.584 0.147 0.000 1.094 40 A CA -0.658 51.475 52.037 0.159 0.000 0.764 40 A CB 0.886 19.959 19.000 0.122 0.000 1.230 40 A HN 0.031 nan 8.150 nan 0.000 0.448 41 K N 2.402 122.894 120.400 0.153 0.000 2.098 41 K HA 0.368 4.688 4.320 -0.000 0.000 0.261 41 K C -1.883 174.853 176.600 0.227 0.000 0.987 41 K CA -1.845 54.524 56.287 0.137 0.000 0.916 41 K CB 1.057 33.610 32.500 0.088 0.000 1.039 41 K HN 0.292 nan 8.250 nan 0.000 0.455 42 P HA -0.276 nan 4.420 nan 0.000 0.219 42 P C 0.367 177.688 177.300 0.035 0.000 1.153 42 P CA 1.565 64.701 63.100 0.060 0.000 0.865 42 P CB 0.099 31.796 31.700 -0.005 0.000 0.788 43 D N -1.656 118.791 120.400 0.078 0.000 2.319 43 D HA 0.069 4.709 4.640 -0.000 0.000 0.230 43 D C 0.227 176.595 176.300 0.114 0.000 1.094 43 D CA -0.174 53.863 54.000 0.061 0.000 0.856 43 D CB -0.226 40.594 40.800 0.033 0.000 0.915 43 D HN 0.014 nan 8.370 nan 0.000 0.517 44 A N 2.138 125.089 122.820 0.219 0.000 2.401 44 A HA 0.440 4.760 4.320 -0.000 0.000 0.259 44 A C -2.189 175.506 177.584 0.185 0.000 1.103 44 A CA -1.153 50.985 52.037 0.168 0.000 0.789 44 A CB 0.293 19.386 19.000 0.156 0.000 1.035 44 A HN 0.142 nan 8.150 nan 0.000 0.491 45 P HA 0.494 nan 4.420 nan 0.000 0.274 45 P C 0.383 177.643 177.300 -0.067 0.000 1.231 45 P CA 0.965 64.066 63.100 0.000 0.000 0.790 45 P CB 1.092 32.760 31.700 -0.052 0.000 0.951 46 G N 0.815 109.594 108.800 -0.034 0.000 2.408 46 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.682 46 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.682 46 G C -1.428 173.486 174.900 0.023 0.000 1.303 46 G CA -0.747 44.296 45.100 -0.094 0.000 0.966 46 G HN 0.677 nan 8.290 nan 0.000 0.560 47 E N 0.422 120.602 120.200 -0.034 0.000 2.089 47 E HA 0.307 4.657 4.350 -0.000 0.000 0.284 47 E C 0.036 176.668 176.600 0.055 0.000 1.023 47 E CA -0.572 55.853 56.400 0.042 0.000 0.819 47 E CB 0.036 29.723 29.700 -0.021 0.000 1.076 47 E HN 0.510 nan 8.360 nan 0.000 0.396 48 H N 5.565 124.634 119.070 -0.003 0.000 2.975 48 H HA 0.149 4.705 4.556 -0.000 0.000 0.303 48 H C 0.406 175.773 175.328 0.065 0.000 1.023 48 H CA 0.233 56.305 56.048 0.039 0.000 1.473 48 H CB 0.309 30.100 29.762 0.049 0.000 1.498 48 H HN 0.475 nan 8.280 nan 0.000 0.549 49 I N 0.848 121.511 120.570 0.155 0.000 2.934 49 I HA 0.425 4.594 4.170 -0.000 0.000 0.306 49 I C -1.356 174.868 176.117 0.178 0.000 1.110 49 I CA -1.452 59.958 61.300 0.183 0.000 1.019 49 I CB 2.316 40.467 38.000 0.250 0.000 1.227 49 I HN 0.247 nan 8.210 nan 0.000 0.434 50 L N 4.648 125.968 121.223 0.162 0.000 2.322 50 L HA 0.653 4.993 4.340 -0.000 0.000 0.281 50 L C -1.507 175.428 176.870 0.109 0.000 1.014 50 L CA -0.302 54.587 54.840 0.082 0.000 0.815 50 L CB 1.510 43.605 42.059 0.060 0.000 1.247 50 L HN 0.632 nan 8.230 nan 0.000 0.421 51 L N 6.567 127.823 121.223 0.056 0.000 2.329 51 L HA 0.667 5.006 4.340 -0.000 0.000 0.279 51 L C -0.921 175.867 176.870 -0.136 0.000 1.014 51 L CA -0.897 54.006 54.840 0.104 0.000 0.814 51 L CB 1.783 44.002 42.059 0.266 0.000 1.257 51 L HN 0.597 nan 8.230 nan 0.000 0.424 52 L N 0.884 121.890 121.223 -0.362 0.000 2.518 52 L HA 1.034 5.374 4.340 -0.000 0.000 0.257 52 L C -0.771 175.473 176.870 -1.044 0.000 0.980 52 L CA -0.322 54.043 54.840 -0.791 0.000 0.837 52 L CB 1.268 43.088 42.059 -0.399 0.000 1.410 52 L HN 0.638 nan 8.230 nan 0.000 0.410 53 G N 1.117 108.993 108.800 -1.539 0.000 2.506 53 G HA2 0.563 4.522 3.960 -0.000 0.000 0.292 53 G HA3 0.563 4.522 3.960 -0.000 0.000 0.292 53 G C -2.053 172.427 174.900 -0.699 0.000 1.425 53 G CA -0.549 43.984 45.100 -0.944 0.000 0.788 53 G HN 0.765 nan 8.290 nan 0.000 0.490 54 Q N -1.234 118.438 119.800 -0.212 0.000 2.433 54 Q HA 0.721 5.061 4.340 -0.000 0.000 0.279 54 Q C -1.184 174.787 176.000 -0.049 0.000 1.105 54 Q CA -1.036 54.687 55.803 -0.133 0.000 0.815 54 Q CB 3.301 31.894 28.738 -0.242 0.000 1.403 54 Q HN 0.379 nan 8.270 nan 0.000 0.435 55 V N 1.565 121.389 119.914 -0.150 0.000 2.588 55 V HA 0.456 4.576 4.120 -0.000 0.000 0.304 55 V C -1.432 174.491 176.094 -0.286 0.000 1.042 55 V CA -0.760 61.505 62.300 -0.059 0.000 0.877 55 V CB 0.968 32.843 31.823 0.087 0.000 0.996 55 V HN 0.620 nan 8.190 nan 0.000 0.425 56 Y N 2.192 122.533 120.300 0.068 0.000 2.468 56 Y HA 0.595 5.144 4.550 -0.000 0.000 0.342 56 Y C 0.285 176.215 175.900 0.051 0.000 1.021 56 Y CA -0.981 57.150 58.100 0.051 0.000 1.079 56 Y CB 1.601 40.068 38.460 0.012 0.000 1.226 56 Y HN 0.830 nan 8.280 nan 0.000 0.460 57 D N -0.392 120.134 120.400 0.211 0.000 2.478 57 D HA 0.239 4.879 4.640 -0.000 0.000 0.263 57 D C 1.373 177.732 176.300 0.098 0.000 1.153 57 D CA -0.525 53.554 54.000 0.133 0.000 1.038 57 D CB 0.608 41.482 40.800 0.123 0.000 1.120 57 D HN 0.649 nan 8.370 nan 0.000 0.564 58 G N -0.811 108.025 108.800 0.061 0.000 2.501 58 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 58 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 58 G C 0.932 175.821 174.900 -0.018 0.000 1.114 58 G CA 0.314 45.429 45.100 0.025 0.000 0.757 58 G HN 0.502 nan 8.290 nan 0.000 0.559 59 N N 0.221 118.895 118.700 -0.045 0.000 2.280 59 N HA 0.118 4.858 4.740 -0.000 0.000 0.192 59 N C 1.564 176.820 175.510 -0.424 0.000 1.109 59 N CA 0.781 53.718 53.050 -0.190 0.000 0.855 59 N CB 0.544 38.971 38.487 -0.101 0.000 0.974 59 N HN 0.358 nan 8.380 nan 0.000 0.482 60 G N 0.868 109.545 108.800 -0.206 0.000 2.137 60 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.237 60 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.237 60 G C -0.461 174.456 174.900 0.028 0.000 1.002 60 G CA 0.019 45.041 45.100 -0.130 0.000 0.702 60 G HN 0.541 nan 8.290 nan 0.000 0.515 61 H N -1.037 118.175 119.070 0.237 0.000 2.479 61 H HA 0.623 5.179 4.556 -0.000 0.000 0.335 61 H C 0.788 176.199 175.328 0.138 0.000 1.142 61 H CA -1.055 55.101 56.048 0.181 0.000 1.234 61 H CB 1.286 31.106 29.762 0.097 0.000 1.503 61 H HN 0.167 nan 8.280 nan 0.000 0.510 62 L N 2.618 123.938 121.223 0.161 0.000 2.410 62 L HA 0.089 4.428 4.340 -0.000 0.000 0.273 62 L C -0.329 176.553 176.870 0.020 0.000 1.152 62 L CA -0.517 54.283 54.840 -0.068 0.000 0.855 62 L CB 0.611 42.616 42.059 -0.090 0.000 1.129 62 L HN 0.375 nan 8.230 nan 0.000 0.463 63 V N 5.351 125.262 119.914 -0.006 0.000 2.353 63 V HA 0.179 4.299 4.120 -0.000 0.000 0.264 63 V C 1.042 177.197 176.094 0.101 0.000 1.049 63 V CA -0.208 62.130 62.300 0.064 0.000 0.896 63 V CB 0.692 32.557 31.823 0.070 0.000 1.025 63 V HN 0.721 nan 8.190 nan 0.000 0.475 64 R N 2.349 122.932 120.500 0.137 0.000 2.334 64 R HA 0.108 4.448 4.340 -0.000 0.000 0.220 64 R C 0.030 176.549 176.300 0.365 0.000 0.917 64 R CA 0.258 56.489 56.100 0.218 0.000 1.073 64 R CB 0.211 30.636 30.300 0.208 0.000 1.056 64 R HN 0.855 nan 8.270 nan 0.000 0.506 65 D N -0.630 119.964 120.400 0.323 0.000 2.650 65 D HA -0.019 4.621 4.640 -0.000 0.000 0.265 65 D C -0.025 176.519 176.300 0.407 0.000 1.339 65 D CA -0.408 53.880 54.000 0.480 0.000 0.816 65 D CB 0.079 41.055 40.800 0.294 0.000 1.091 65 D HN -0.054 nan 8.370 nan 0.000 0.483 66 S N -0.169 115.733 115.700 0.337 0.000 2.601 66 S HA 0.594 5.064 4.470 -0.000 0.000 0.271 66 S C -0.394 174.426 174.600 0.368 0.000 1.305 66 S CA -0.829 57.538 58.200 0.279 0.000 1.022 66 S CB 0.999 64.309 63.200 0.183 0.000 0.940 66 S HN 0.237 nan 8.310 nan 0.000 0.525 67 F N 2.078 122.119 119.950 0.152 0.000 2.540 67 F HA 0.759 5.285 4.527 -0.000 0.000 0.317 67 F C -1.864 174.022 175.800 0.143 0.000 1.104 67 F CA -1.190 56.887 58.000 0.129 0.000 0.913 67 F CB 1.220 40.242 39.000 0.037 0.000 1.170 67 F HN 0.565 nan 8.300 nan 0.000 0.450 68 L N 4.890 125.672 121.223 -0.735 0.000 2.381 68 L HA 0.545 4.885 4.340 -0.000 0.000 0.268 68 L C -1.010 175.359 176.870 -0.836 0.000 0.997 68 L CA -0.498 53.957 54.840 -0.641 0.000 0.818 68 L CB 2.330 44.008 42.059 -0.635 0.000 1.310 68 L HN 0.574 nan 8.230 nan 0.000 0.416 69 E N 1.629 121.558 120.200 -0.452 0.000 2.222 69 E HA 0.703 5.053 4.350 -0.000 0.000 0.267 69 E C -1.305 175.179 176.600 -0.193 0.000 0.884 69 E CA -0.870 55.320 56.400 -0.350 0.000 0.764 69 E CB 3.081 32.780 29.700 -0.002 0.000 1.169 69 E HN 0.396 nan 8.360 nan 0.000 0.413 70 V N -0.245 119.501 119.914 -0.280 0.000 2.735 70 V HA 0.640 4.760 4.120 -0.000 0.000 0.310 70 V C -1.119 175.089 176.094 0.190 0.000 1.061 70 V CA -0.827 61.436 62.300 -0.062 0.000 0.913 70 V CB 2.010 33.742 31.823 -0.152 0.000 1.005 70 V HN 0.813 nan 8.190 nan 0.000 0.428 71 W N 6.006 127.365 121.300 0.098 0.000 2.715 71 W HA 0.711 5.371 4.660 0.000 0.000 0.331 71 W C -1.263 175.403 176.519 0.244 0.000 1.031 71 W CA -0.457 57.035 57.345 0.244 0.000 1.237 71 W CB 2.151 31.788 29.460 0.296 0.000 1.378 71 W HN 1.030 nan 8.180 nan 0.000 0.454 72 Q N 3.728 123.432 119.800 -0.159 0.000 2.534 72 Q HA 0.767 5.107 4.340 -0.000 0.000 0.290 72 Q C -1.528 174.036 176.000 -0.728 0.000 0.991 72 Q CA -0.986 54.626 55.803 -0.319 0.000 0.783 72 Q CB 1.863 30.506 28.738 -0.158 0.000 1.470 72 Q HN 0.371 nan 8.270 nan 0.000 0.406 73 A N 1.041 123.217 122.820 -1.074 0.000 2.287 73 A HA 0.523 4.843 4.320 -0.000 0.000 0.273 73 A C -0.402 176.825 177.584 -0.596 0.000 1.091 73 A CA -0.013 51.346 52.037 -1.130 0.000 0.817 73 A CB 0.118 18.441 19.000 -1.129 0.000 1.069 73 A HN 0.867 nan 8.150 nan 0.000 0.492 74 D N -0.097 119.949 120.400 -0.590 0.000 2.398 74 D HA 0.386 5.026 4.640 -0.000 0.000 0.264 74 D C 1.117 177.046 176.300 -0.619 0.000 1.263 74 D CA 0.180 53.637 54.000 -0.905 0.000 1.037 74 D CB 0.129 40.442 40.800 -0.811 0.000 1.101 74 D HN 0.451 nan 8.370 nan 0.000 0.551 75 A N -0.527 121.943 122.820 -0.583 0.000 2.070 75 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 75 A C 1.455 178.867 177.584 -0.286 0.000 1.159 75 A CA 1.052 52.860 52.037 -0.382 0.000 0.656 75 A CB -0.723 18.084 19.000 -0.322 0.000 0.800 75 A HN 0.503 nan 8.150 nan 0.000 0.453 76 N N -0.543 117.993 118.700 -0.273 0.000 2.322 76 N HA 0.192 4.932 4.740 -0.000 0.000 0.194 76 N C 0.963 176.358 175.510 -0.192 0.000 1.126 76 N CA 0.869 53.802 53.050 -0.194 0.000 0.845 76 N CB 0.250 38.648 38.487 -0.149 0.000 0.976 76 N HN 0.580 nan 8.380 nan 0.000 0.475 77 G N 0.817 109.461 108.800 -0.260 0.000 2.198 77 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 77 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 77 G C -0.251 174.498 174.900 -0.251 0.000 1.042 77 G CA -0.032 44.911 45.100 -0.261 0.000 0.791 77 G HN 0.405 nan 8.290 nan 0.000 0.502 78 E N -0.879 119.149 120.200 -0.285 0.000 2.171 78 E HA 0.528 4.878 4.350 -0.000 0.000 0.271 78 E C -0.780 175.666 176.600 -0.256 0.000 0.916 78 E CA -0.967 55.321 56.400 -0.187 0.000 0.774 78 E CB 1.006 30.646 29.700 -0.098 0.000 1.128 78 E HN 0.240 nan 8.360 nan 0.000 0.403 79 Y N 2.413 122.655 120.300 -0.096 0.000 2.425 79 Y HA 0.085 4.635 4.550 -0.000 0.000 0.347 79 Y C 0.098 175.988 175.900 -0.017 0.000 0.976 79 Y CA -0.469 57.539 58.100 -0.153 0.000 1.190 79 Y CB 0.850 39.237 38.460 -0.121 0.000 1.136 79 Y HN 0.224 nan 8.280 nan 0.000 0.517 80 Q N 4.074 123.951 119.800 0.128 0.000 2.441 80 Q HA 0.057 4.397 4.340 -0.000 0.000 0.234 80 Q C 0.410 176.591 176.000 0.302 0.000 1.078 80 Q CA -0.192 55.725 55.803 0.191 0.000 0.907 80 Q CB 0.743 29.599 28.738 0.197 0.000 1.269 80 Q HN 0.796 nan 8.270 nan 0.000 0.502 81 D N 0.717 121.334 120.400 0.361 0.000 2.249 81 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 81 D C 0.290 176.770 176.300 0.300 0.000 0.962 81 D CA 0.171 54.443 54.000 0.452 0.000 0.860 81 D CB 0.140 41.163 40.800 0.372 0.000 0.955 81 D HN 0.304 nan 8.370 nan 0.000 0.505 82 A N 0.709 123.656 122.820 0.212 0.000 2.655 82 A HA 0.143 4.463 4.320 -0.000 0.000 0.297 82 A C -0.726 176.957 177.584 0.165 0.000 1.461 82 A CA -0.458 51.674 52.037 0.159 0.000 1.146 82 A CB -1.359 17.704 19.000 0.106 0.000 1.108 82 A HN 0.288 nan 8.150 nan 0.000 0.550 83 Y N 3.534 123.894 120.300 0.101 0.000 2.569 83 Y HA 0.277 4.827 4.550 -0.000 0.000 0.332 83 Y C 0.254 176.200 175.900 0.077 0.000 1.120 83 Y CA 0.804 58.966 58.100 0.102 0.000 1.416 83 Y CB 0.265 38.791 38.460 0.110 0.000 1.210 83 Y HN 0.724 nan 8.280 nan 0.000 0.528 84 N N 5.443 123.876 118.700 -0.445 0.000 2.406 84 N HA 0.131 4.871 4.740 -0.000 0.000 0.283 84 N C -0.324 175.003 175.510 -0.304 0.000 1.074 84 N CA -0.572 52.341 53.050 -0.228 0.000 0.916 84 N CB 1.130 39.576 38.487 -0.068 0.000 1.639 84 N HN 0.756 nan 8.380 nan 0.000 0.485 85 L N 1.645 122.778 121.223 -0.149 0.000 2.353 85 L HA 0.009 4.349 4.340 -0.000 0.000 0.220 85 L C 1.486 178.323 176.870 -0.056 0.000 1.133 85 L CA 0.931 55.721 54.840 -0.083 0.000 0.798 85 L CB -0.046 42.028 42.059 0.024 0.000 0.922 85 L HN 0.610 nan 8.230 nan 0.000 0.445 86 E N -0.229 119.942 120.200 -0.049 0.000 2.285 86 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 86 E C 0.373 176.957 176.600 -0.027 0.000 0.997 86 E CA -0.127 56.259 56.400 -0.023 0.000 0.845 86 E CB 0.241 29.935 29.700 -0.010 0.000 0.782 86 E HN 0.416 nan 8.360 nan 0.000 0.491 87 N N 0.111 118.776 118.700 -0.059 0.000 2.441 87 N HA -0.027 4.713 4.740 -0.000 0.000 0.251 87 N C 0.415 175.919 175.510 -0.010 0.000 1.242 87 N CA 0.370 53.397 53.050 -0.040 0.000 0.898 87 N CB 1.002 39.439 38.487 -0.083 0.000 1.100 87 N HN 0.055 nan 8.380 nan 0.000 0.443 88 A N 1.268 124.112 122.820 0.040 0.000 2.016 88 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 88 A C 0.316 177.989 177.584 0.149 0.000 1.162 88 A CA 0.936 53.022 52.037 0.082 0.000 0.662 88 A CB -0.154 18.897 19.000 0.086 0.000 0.812 88 A HN 0.592 nan 8.150 nan 0.000 0.450 89 F N -0.305 119.620 119.950 -0.043 0.000 2.596 89 F HA 0.505 5.032 4.527 -0.000 0.000 0.311 89 F C -1.655 174.111 175.800 -0.057 0.000 1.116 89 F CA -1.170 56.796 58.000 -0.056 0.000 0.957 89 F CB 1.426 40.379 39.000 -0.079 0.000 1.250 89 F HN -0.054 nan 8.300 nan 0.000 0.444 90 N N 3.356 121.472 118.700 -0.973 0.000 2.314 90 N HA 0.219 4.958 4.740 -0.000 0.000 0.294 90 N C -0.220 174.631 175.510 -1.098 0.000 1.029 90 N CA -0.413 52.233 53.050 -0.674 0.000 0.845 90 N CB 2.213 40.485 38.487 -0.359 0.000 1.321 90 N HN 0.592 nan 8.380 nan 0.000 0.481 91 S N 0.672 116.116 115.700 -0.426 0.000 2.461 91 S HA 0.049 4.519 4.470 -0.000 0.000 0.228 91 S C 0.300 174.981 174.600 0.134 0.000 1.005 91 S CA 0.489 58.550 58.200 -0.231 0.000 0.942 91 S CB -0.046 62.907 63.200 -0.411 0.000 0.776 91 S HN 0.527 nan 8.310 nan 0.000 0.514 92 F N 1.100 121.221 119.950 0.285 0.000 2.450 92 F HA 0.672 5.198 4.527 -0.000 0.000 0.332 92 F C 0.316 176.246 175.800 0.218 0.000 1.093 92 F CA -0.403 57.839 58.000 0.402 0.000 1.003 92 F CB 1.267 40.525 39.000 0.431 0.000 1.151 92 F HN 0.019 nan 8.300 nan 0.000 0.474 93 G N 4.497 112.870 108.800 -0.712 0.000 2.660 93 G HA2 0.651 4.611 3.960 -0.000 0.000 0.290 93 G HA3 0.651 4.611 3.960 -0.000 0.000 0.290 93 G C -1.953 172.444 174.900 -0.839 0.000 1.432 93 G CA -1.122 43.638 45.100 -0.566 0.000 0.807 93 G HN 0.702 nan 8.290 nan 0.000 0.485 94 R N -0.686 119.494 120.500 -0.533 0.000 2.725 94 R HA 0.831 5.170 4.340 -0.000 0.000 0.277 94 R C -1.081 174.726 176.300 -0.822 0.000 0.987 94 R CA -0.749 55.050 56.100 -0.503 0.000 0.901 94 R CB 2.615 32.919 30.300 0.008 0.000 1.207 94 R HN 0.617 nan 8.270 nan 0.000 0.463 95 T N -0.244 113.851 114.554 -0.766 0.000 2.769 95 T HA 0.805 5.155 4.350 -0.000 0.000 0.306 95 T C -1.871 172.694 174.700 -0.225 0.000 1.400 95 T CA -0.342 61.272 62.100 -0.811 0.000 1.007 95 T CB 1.867 70.413 68.868 -0.537 0.000 1.392 95 T HN 0.729 nan 8.240 nan 0.000 0.500 96 A N 0.976 123.856 122.820 0.100 0.000 2.609 96 A HA 0.812 5.131 4.320 -0.000 0.000 0.291 96 A C -0.299 177.465 177.584 0.299 0.000 1.096 96 A CA -0.413 51.818 52.037 0.323 0.000 0.684 96 A CB 1.149 20.531 19.000 0.636 0.000 1.282 96 A HN 1.130 nan 8.150 nan 0.000 0.412 97 T N -0.444 114.280 114.554 0.284 0.000 2.882 97 T HA 0.578 4.928 4.350 -0.000 0.000 0.287 97 T C 0.483 175.225 174.700 0.071 0.000 0.992 97 T CA 0.275 62.511 62.100 0.228 0.000 1.076 97 T CB 0.780 69.795 68.868 0.245 0.000 0.961 97 T HN 1.610 nan 8.240 nan 0.000 0.490 98 T N 1.166 115.736 114.554 0.027 0.000 2.928 98 T HA 0.150 4.500 4.350 -0.000 0.000 0.305 98 T C 0.762 175.479 174.700 0.028 0.000 1.035 98 T CA -0.609 61.444 62.100 -0.079 0.000 1.145 98 T CB -0.110 68.746 68.868 -0.021 0.000 0.963 98 T HN 0.411 nan 8.240 nan 0.000 0.545 99 F N 1.679 121.641 119.950 0.020 0.000 2.269 99 F HA -0.011 4.516 4.527 -0.000 0.000 0.301 99 F C 2.019 177.831 175.800 0.020 0.000 1.082 99 F CA 0.689 58.696 58.000 0.012 0.000 1.360 99 F CB -0.773 38.221 39.000 -0.010 0.000 1.041 99 F HN 0.732 nan 8.300 nan 0.000 0.512 100 D N 0.167 120.667 120.400 0.166 0.000 2.237 100 D HA 0.053 4.693 4.640 -0.000 0.000 0.267 100 D C 2.259 178.603 176.300 0.074 0.000 1.226 100 D CA 0.673 54.734 54.000 0.102 0.000 0.947 100 D CB -1.038 39.806 40.800 0.073 0.000 0.941 100 D HN 0.074 nan 8.370 nan 0.000 0.333 101 A N 0.343 123.193 122.820 0.050 0.000 1.927 101 A HA 0.034 4.354 4.320 -0.000 0.000 0.220 101 A C 2.026 179.626 177.584 0.027 0.000 1.185 101 A CA 3.275 55.331 52.037 0.032 0.000 0.639 101 A CB -1.527 17.484 19.000 0.019 0.000 0.820 101 A HN 1.136 nan 8.150 nan 0.000 0.451 102 G N -0.981 107.845 108.800 0.043 0.000 2.225 102 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.264 102 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.264 102 G C -0.146 174.770 174.900 0.026 0.000 1.060 102 G CA 0.641 45.773 45.100 0.053 0.000 0.833 102 G HN 0.901 nan 8.290 nan 0.000 0.498 103 E N -0.041 120.167 120.200 0.014 0.000 2.199 103 E HA 0.597 4.947 4.350 -0.000 0.000 0.269 103 E C 0.663 177.272 176.600 0.015 0.000 0.899 103 E CA -1.434 54.929 56.400 -0.061 0.000 0.772 103 E CB 1.173 30.802 29.700 -0.117 0.000 1.155 103 E HN 0.431 nan 8.360 nan 0.000 0.408 104 W N 2.699 123.996 121.300 -0.006 0.000 2.509 104 W HA 0.669 5.329 4.660 -0.000 0.000 0.351 104 W C -0.945 175.545 176.519 -0.047 0.000 1.107 104 W CA -0.822 56.509 57.345 -0.023 0.000 1.264 104 W CB 0.873 30.316 29.460 -0.028 0.000 1.312 104 W HN 0.542 nan 8.180 nan 0.000 0.608 105 T N -0.111 114.601 114.554 0.263 0.000 2.900 105 T HA 0.697 5.047 4.350 -0.000 0.000 0.303 105 T C -1.794 172.930 174.700 0.040 0.000 1.142 105 T CA -0.804 61.322 62.100 0.043 0.000 1.007 105 T CB 2.264 71.080 68.868 -0.087 0.000 1.156 105 T HN 0.576 nan 8.240 nan 0.000 0.490 106 L N 1.581 122.745 121.223 -0.099 0.000 2.482 106 L HA 0.551 4.891 4.340 -0.000 0.000 0.263 106 L C -1.389 175.288 176.870 -0.321 0.000 0.957 106 L CA -0.504 54.247 54.840 -0.148 0.000 0.836 106 L CB 2.139 44.239 42.059 0.068 0.000 1.324 106 L HN 0.868 nan 8.230 nan 0.000 0.406 107 H N 3.092 122.192 119.070 0.049 0.000 2.595 107 H HA 0.596 5.152 4.556 -0.000 0.000 0.313 107 H C -0.553 174.809 175.328 0.057 0.000 1.023 107 H CA -0.254 55.836 56.048 0.069 0.000 1.218 107 H CB 1.859 31.664 29.762 0.072 0.000 1.403 107 H HN 0.656 nan 8.280 nan 0.000 0.477 108 T N 1.538 116.176 114.554 0.141 0.000 2.606 108 T HA 0.466 4.816 4.350 -0.000 0.000 0.289 108 T C -1.046 173.648 174.700 -0.010 0.000 1.113 108 T CA -0.298 61.867 62.100 0.108 0.000 1.106 108 T CB 1.039 69.979 68.868 0.121 0.000 1.611 108 T HN 0.372 nan 8.240 nan 0.000 0.471 109 V N 0.264 120.154 119.914 -0.040 0.000 3.001 109 V HA 0.777 4.897 4.120 -0.000 0.000 0.314 109 V C -0.439 175.546 176.094 -0.182 0.000 1.099 109 V CA -1.062 61.116 62.300 -0.203 0.000 0.989 109 V CB 1.585 33.178 31.823 -0.383 0.000 1.040 109 V HN 0.961 nan 8.190 nan 0.000 0.434 110 K N 3.873 124.128 120.400 -0.241 0.000 2.416 110 K HA 0.369 4.689 4.320 -0.000 0.000 0.283 110 K C -2.322 174.062 176.600 -0.361 0.000 1.037 110 K CA -1.401 54.654 56.287 -0.388 0.000 0.995 110 K CB 0.649 32.850 32.500 -0.499 0.000 0.938 110 K HN 0.710 nan 8.250 nan 0.000 0.475 111 P HA 0.061 nan 4.420 nan 0.000 0.271 111 P C -0.140 176.969 177.300 -0.319 0.000 1.216 111 P CA -0.317 62.578 63.100 -0.340 0.000 0.776 111 P CB 1.073 32.584 31.700 -0.315 0.000 0.881 112 G N 1.637 110.242 108.800 -0.325 0.000 2.616 112 G HA2 0.333 4.293 3.960 -0.000 0.000 0.268 112 G HA3 0.333 4.293 3.960 -0.000 0.000 0.268 112 G C -0.455 174.319 174.900 -0.211 0.000 1.213 112 G CA -0.553 44.400 45.100 -0.245 0.000 0.926 112 G HN 0.373 nan 8.290 nan 0.000 0.523 113 V N 0.107 119.942 119.914 -0.132 0.000 2.583 113 V HA 0.413 4.532 4.120 -0.000 0.000 0.287 113 V C 0.611 176.674 176.094 -0.051 0.000 1.051 113 V CA -0.253 62.009 62.300 -0.064 0.000 1.010 113 V CB 0.968 32.775 31.823 -0.027 0.000 0.988 113 V HN 0.753 nan 8.190 nan 0.000 0.478 114 V N 2.927 122.845 119.914 0.007 0.000 2.823 114 V HA 0.725 4.845 4.120 -0.000 0.000 0.312 114 V C -0.447 175.693 176.094 0.078 0.000 1.072 114 V CA -0.990 61.339 62.300 0.049 0.000 0.937 114 V CB 2.303 34.187 31.823 0.102 0.000 1.013 114 V HN 0.728 nan 8.190 nan 0.000 0.430 115 N N 3.250 121.986 118.700 0.061 0.000 2.495 115 N HA 0.390 5.130 4.740 -0.000 0.000 0.280 115 N C -0.293 175.244 175.510 0.046 0.000 1.168 115 N CA -0.319 52.758 53.050 0.045 0.000 0.978 115 N CB 1.057 39.561 38.487 0.029 0.000 1.191 115 N HN 1.045 nan 8.380 nan 0.000 0.497 116 N N -0.541 118.174 118.700 0.024 0.000 2.413 116 N HA 0.243 4.983 4.740 -0.000 0.000 0.266 116 N C 0.725 176.235 175.510 0.001 0.000 1.238 116 N CA -0.381 52.671 53.050 0.002 0.000 0.972 116 N CB 0.066 38.543 38.487 -0.017 0.000 1.210 116 N HN 0.417 nan 8.380 nan 0.000 0.547 117 A N 0.036 122.850 122.820 -0.011 0.000 1.948 117 A HA -0.061 4.259 4.320 -0.000 0.000 0.220 117 A C 1.925 179.507 177.584 -0.003 0.000 1.177 117 A CA 2.257 54.289 52.037 -0.008 0.000 0.636 117 A CB -1.446 17.545 19.000 -0.015 0.000 0.815 117 A HN 0.927 nan 8.150 nan 0.000 0.449 118 A N -1.798 121.019 122.820 -0.005 0.000 2.261 118 A HA 0.412 4.732 4.320 -0.000 0.000 0.208 118 A C 1.772 179.357 177.584 0.001 0.000 1.223 118 A CA 1.136 53.172 52.037 -0.002 0.000 0.833 118 A CB -1.183 17.814 19.000 -0.004 0.000 0.830 118 A HN 1.955 nan 8.150 nan 0.000 0.483 119 G N -1.631 107.172 108.800 0.004 0.000 2.159 119 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.256 119 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.256 119 G C 0.190 175.095 174.900 0.008 0.000 0.977 119 G CA 0.233 45.337 45.100 0.007 0.000 0.652 119 G HN 0.864 nan 8.290 nan 0.000 0.531 120 V N 1.470 121.388 119.914 0.007 0.000 2.546 120 V HA 0.484 4.604 4.120 -0.000 0.000 0.284 120 V C -1.604 174.500 176.094 0.017 0.000 1.050 120 V CA -1.679 60.626 62.300 0.009 0.000 0.981 120 V CB 1.540 33.365 31.823 0.003 0.000 0.990 120 V HN 0.104 nan 8.190 nan 0.000 0.474 121 P HA 0.325 nan 4.420 nan 0.000 0.275 121 P C -0.542 176.790 177.300 0.052 0.000 1.227 121 P CA -0.162 62.959 63.100 0.036 0.000 0.781 121 P CB 0.532 32.249 31.700 0.029 0.000 0.906 122 M N 1.734 121.385 119.600 0.085 0.000 2.472 122 M HA 0.551 5.031 4.480 -0.000 0.000 0.331 122 M C 0.341 176.760 176.300 0.197 0.000 1.170 122 M CA -0.874 54.502 55.300 0.128 0.000 1.009 122 M CB 1.868 34.545 32.600 0.130 0.000 1.672 122 M HN 0.307 nan 8.290 nan 0.000 0.453 123 A N 3.030 126.021 122.820 0.285 0.000 2.386 123 A HA 0.478 4.798 4.320 -0.000 0.000 0.248 123 A C -2.440 175.346 177.584 0.337 0.000 1.082 123 A CA -1.217 51.009 52.037 0.314 0.000 0.789 123 A CB -0.759 18.468 19.000 0.379 0.000 1.025 123 A HN 0.434 nan 8.150 nan 0.000 0.490 124 P HA 0.088 nan 4.420 nan 0.000 0.261 124 P C -0.546 176.835 177.300 0.135 0.000 1.173 124 P CA 1.107 64.265 63.100 0.096 0.000 0.760 124 P CB 0.140 31.855 31.700 0.024 0.000 0.783 125 H N 1.736 120.724 119.070 -0.137 0.000 3.017 125 H HA 0.552 5.108 4.556 -0.000 0.000 0.346 125 H C -1.446 173.740 175.328 -0.238 0.000 1.286 125 H CA -1.046 54.743 56.048 -0.432 0.000 1.120 125 H CB 0.835 30.040 29.762 -0.928 0.000 1.860 125 H HN 0.167 nan 8.280 nan 0.000 0.542 126 I N 2.139 122.565 120.570 -0.240 0.000 2.436 126 I HA 0.167 4.337 4.170 -0.000 0.000 0.289 126 I C -0.448 175.670 176.117 0.001 0.000 1.010 126 I CA -0.833 60.389 61.300 -0.130 0.000 1.098 126 I CB 1.745 39.666 38.000 -0.132 0.000 1.266 126 I HN 0.395 nan 8.210 nan 0.000 0.434 127 N N 7.738 126.527 118.700 0.149 0.000 2.458 127 N HA 0.476 5.216 4.740 -0.000 0.000 0.270 127 N C -0.707 174.937 175.510 0.224 0.000 1.102 127 N CA -0.041 53.160 53.050 0.253 0.000 0.967 127 N CB 1.935 40.642 38.487 0.368 0.000 1.078 127 N HN 0.430 nan 8.380 nan 0.000 0.471 128 I N 0.755 121.461 120.570 0.228 0.000 2.530 128 I HA 0.232 4.402 4.170 -0.000 0.000 0.297 128 I C -0.021 176.233 176.117 0.228 0.000 1.011 128 I CA -0.611 60.786 61.300 0.162 0.000 1.107 128 I CB 1.874 39.934 38.000 0.100 0.000 1.285 128 I HN 0.226 nan 8.210 nan 0.000 0.436 129 S N 5.605 121.381 115.700 0.126 0.000 2.552 129 S HA 0.545 5.015 4.470 -0.000 0.000 0.314 129 S C -0.847 173.655 174.600 -0.162 0.000 1.099 129 S CA -0.443 57.767 58.200 0.017 0.000 1.070 129 S CB 1.533 64.806 63.200 0.121 0.000 0.998 129 S HN 0.389 nan 8.310 nan 0.000 0.474 130 L N 4.517 125.560 121.223 -0.299 0.000 2.296 130 L HA 0.776 5.115 4.340 -0.000 0.000 0.286 130 L C -1.742 174.907 176.870 -0.368 0.000 1.023 130 L CA -0.064 54.642 54.840 -0.223 0.000 0.812 130 L CB 0.212 42.197 42.059 -0.124 0.000 1.223 130 L HN 0.509 nan 8.230 nan 0.000 0.421 131 F N 4.159 124.123 119.950 0.024 0.000 2.577 131 F HA 0.939 5.466 4.527 -0.001 0.000 0.318 131 F C 0.219 176.072 175.800 0.089 0.000 1.065 131 F CA -0.056 57.998 58.000 0.089 0.000 0.929 131 F CB 2.145 41.280 39.000 0.225 0.000 1.237 131 F HN 0.771 nan 8.300 nan 0.000 0.468 132 A N 1.551 124.513 122.820 0.237 0.000 2.517 132 A HA 0.506 4.826 4.320 -0.000 0.000 0.296 132 A C -1.217 176.406 177.584 0.065 0.000 0.983 132 A CA -1.075 51.045 52.037 0.138 0.000 0.634 132 A CB 0.919 19.987 19.000 0.113 0.000 1.341 132 A HN 0.832 nan 8.150 nan 0.000 0.438 133 R N 0.297 120.814 120.500 0.029 0.000 2.538 133 R HA 0.371 4.711 4.340 -0.000 0.000 0.282 133 R C 1.244 177.542 176.300 -0.003 0.000 1.009 133 R CA 2.046 58.137 56.100 -0.016 0.000 1.063 133 R CB -0.046 30.227 30.300 -0.044 0.000 0.945 133 R HN 2.523 nan 8.270 nan 0.000 0.414 134 G N 3.828 112.621 108.800 -0.012 0.000 2.217 134 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.246 134 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.246 134 G C 0.150 175.037 174.900 -0.022 0.000 0.990 134 G CA 0.196 45.288 45.100 -0.013 0.000 0.627 134 G HN 0.580 nan 8.290 nan 0.000 0.522 135 I N 1.968 122.526 120.570 -0.020 0.000 2.330 135 I HA 0.271 4.441 4.170 -0.000 0.000 0.286 135 I C 0.984 177.084 176.117 -0.030 0.000 1.025 135 I CA -0.980 60.290 61.300 -0.050 0.000 1.197 135 I CB 1.225 39.182 38.000 -0.071 0.000 1.358 135 I HN -0.059 nan 8.210 nan 0.000 0.467 136 N N 5.372 124.046 118.700 -0.043 0.000 2.188 136 N HA 0.035 4.775 4.740 -0.000 0.000 0.184 136 N C 0.303 175.803 175.510 -0.016 0.000 1.018 136 N CA 1.296 54.331 53.050 -0.025 0.000 0.858 136 N CB 0.625 39.093 38.487 -0.033 0.000 0.989 136 N HN 0.514 nan 8.380 nan 0.000 0.426 137 I N 1.686 122.213 120.570 -0.072 0.000 2.569 137 I HA 0.071 4.240 4.170 -0.000 0.000 0.290 137 I C -0.450 175.512 176.117 -0.257 0.000 1.088 137 I CA -0.911 60.325 61.300 -0.105 0.000 1.047 137 I CB 1.403 39.316 38.000 -0.144 0.000 1.237 137 I HN 0.139 nan 8.210 nan 0.000 0.421 138 H N 6.754 125.597 119.070 -0.379 0.000 3.016 138 H HA 0.142 4.698 4.556 -0.000 0.000 0.345 138 H C -1.286 173.624 175.328 -0.698 0.000 1.066 138 H CA -0.136 55.480 56.048 -0.721 0.000 1.390 138 H CB 0.387 29.292 29.762 -1.427 0.000 1.344 138 H HN 0.466 nan 8.280 nan 0.000 0.605 139 L N 3.507 124.329 121.223 -0.668 0.000 2.289 139 L HA 0.214 4.554 4.340 -0.000 0.000 0.285 139 L C 0.357 177.005 176.870 -0.370 0.000 1.049 139 L CA -0.574 53.876 54.840 -0.650 0.000 0.804 139 L CB 0.862 42.313 42.059 -1.014 0.000 1.195 139 L HN 0.571 nan 8.230 nan 0.000 0.428 140 H N 1.614 120.678 119.070 -0.010 0.000 2.467 140 H HA 0.457 5.013 4.556 -0.001 0.000 0.326 140 H C -0.339 175.268 175.328 0.465 0.000 1.094 140 H CA -0.146 56.057 56.048 0.260 0.000 1.253 140 H CB 2.205 32.154 29.762 0.313 0.000 1.439 140 H HN 0.507 nan 8.280 nan 0.000 0.479 141 T N 2.240 117.147 114.554 0.589 0.000 2.778 141 T HA 0.548 4.898 4.350 -0.000 0.000 0.293 141 T C -0.836 174.156 174.700 0.485 0.000 1.144 141 T CA -0.758 61.609 62.100 0.446 0.000 1.010 141 T CB 1.884 70.934 68.868 0.304 0.000 1.325 141 T HN 0.603 nan 8.240 nan 0.000 0.515 142 R N 0.961 121.707 120.500 0.409 0.000 2.673 142 R HA 0.594 4.934 4.340 -0.000 0.000 0.281 142 R C -1.385 174.853 176.300 -0.104 0.000 0.991 142 R CA -0.800 55.422 56.100 0.204 0.000 0.896 142 R CB 2.087 32.533 30.300 0.243 0.000 1.201 142 R HN 0.491 nan 8.270 nan 0.000 0.457 143 L N 3.432 124.395 121.223 -0.434 0.000 2.287 143 L HA 0.505 4.844 4.340 -0.000 0.000 0.287 143 L C -1.430 174.967 176.870 -0.789 0.000 1.022 143 L CA -0.569 53.747 54.840 -0.873 0.000 0.814 143 L CB 0.573 42.016 42.059 -1.026 0.000 1.217 143 L HN 0.584 nan 8.230 nan 0.000 0.420 144 Y N 3.534 123.469 120.300 -0.609 0.000 2.602 144 Y HA 0.542 5.092 4.550 -0.000 0.000 0.330 144 Y C -0.529 174.954 175.900 -0.694 0.000 1.114 144 Y CA -0.413 57.402 58.100 -0.474 0.000 1.182 144 Y CB 1.637 40.017 38.460 -0.133 0.000 1.305 144 Y HN 0.347 nan 8.280 nan 0.000 0.502 145 F N 0.630 120.602 119.950 0.038 0.000 2.480 145 F HA 0.229 4.755 4.527 -0.000 0.000 0.329 145 F C 0.969 176.817 175.800 0.080 0.000 1.091 145 F CA -1.151 56.804 58.000 -0.076 0.000 0.972 145 F CB 1.051 39.867 39.000 -0.306 0.000 1.150 145 F HN 0.550 nan 8.300 nan 0.000 0.467 146 D N 0.066 120.652 120.400 0.310 0.000 2.264 146 D HA -0.184 4.456 4.640 -0.000 0.000 0.208 146 D C 0.945 177.374 176.300 0.215 0.000 0.966 146 D CA 1.048 55.185 54.000 0.230 0.000 0.864 146 D CB -0.554 40.366 40.800 0.199 0.000 0.933 146 D HN 0.582 nan 8.370 nan 0.000 0.499 147 D N 0.125 120.690 120.400 0.276 0.000 2.324 147 D HA -0.077 4.562 4.640 -0.000 0.000 0.235 147 D C 0.310 176.693 176.300 0.140 0.000 1.095 147 D CA 0.103 54.221 54.000 0.196 0.000 0.871 147 D CB -0.220 40.711 40.800 0.218 0.000 0.906 147 D HN 0.181 nan 8.370 nan 0.000 0.522 148 E N -0.083 120.209 120.200 0.154 0.000 2.995 148 E HA 0.291 4.640 4.350 -0.000 0.000 0.203 148 E C 1.197 177.859 176.600 0.102 0.000 0.980 148 E CA -0.161 56.312 56.400 0.122 0.000 1.172 148 E CB 0.955 30.752 29.700 0.161 0.000 1.088 148 E HN 0.275 nan 8.360 nan 0.000 0.463 149 A N 0.931 123.800 122.820 0.082 0.000 1.958 149 A HA -0.321 3.999 4.320 -0.000 0.000 0.221 149 A C 2.139 179.744 177.584 0.035 0.000 1.178 149 A CA 1.722 53.790 52.037 0.052 0.000 0.642 149 A CB -0.257 18.770 19.000 0.045 0.000 0.816 149 A HN 0.246 nan 8.150 nan 0.000 0.453 150 Q N -1.004 118.818 119.800 0.036 0.000 2.016 150 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 150 Q C 2.535 178.552 176.000 0.028 0.000 0.978 150 Q CA 1.461 57.280 55.803 0.025 0.000 0.833 150 Q CB -0.397 28.354 28.738 0.022 0.000 0.895 150 Q HN 0.694 nan 8.270 nan 0.000 0.427 151 A N 1.533 124.380 122.820 0.045 0.000 1.883 151 A HA -0.245 4.074 4.320 -0.000 0.000 0.217 151 A C 1.765 179.381 177.584 0.054 0.000 1.186 151 A CA 1.738 53.810 52.037 0.059 0.000 0.624 151 A CB -0.670 18.383 19.000 0.088 0.000 0.822 151 A HN 0.319 nan 8.150 nan 0.000 0.444 152 N N 0.710 119.439 118.700 0.049 0.000 2.094 152 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 152 N C 1.764 177.236 175.510 -0.064 0.000 1.023 152 N CA 1.728 54.760 53.050 -0.029 0.000 0.857 152 N CB -0.683 37.780 38.487 -0.040 0.000 1.013 152 N HN 0.493 nan 8.380 nan 0.000 0.426 153 A N 0.810 123.614 122.820 -0.027 0.000 2.070 153 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 153 A C 1.733 179.302 177.584 -0.024 0.000 1.159 153 A CA 1.197 53.217 52.037 -0.028 0.000 0.656 153 A CB -0.107 18.886 19.000 -0.013 0.000 0.800 153 A HN 0.280 nan 8.150 nan 0.000 0.453 154 K N -1.422 118.970 120.400 -0.013 0.000 2.358 154 K HA 0.143 4.463 4.320 -0.000 0.000 0.200 154 K C -0.051 176.545 176.600 -0.006 0.000 1.030 154 K CA -0.266 56.017 56.287 -0.006 0.000 1.097 154 K CB 0.031 32.534 32.500 0.005 0.000 0.862 154 K HN 0.359 nan 8.250 nan 0.000 0.534 155 C N 4.224 123.513 119.300 -0.019 0.000 2.651 155 C HA 0.095 4.554 4.460 -0.000 0.000 0.410 155 C C -0.860 174.112 174.990 -0.029 0.000 1.372 155 C CA -1.761 57.251 59.018 -0.010 0.000 1.707 155 C CB 0.334 28.059 27.740 -0.024 0.000 2.501 155 C HN 0.334 nan 8.230 nan 0.000 0.598 156 P HA -0.098 nan 4.420 nan 0.000 0.220 156 P C 1.497 178.770 177.300 -0.046 0.000 1.148 156 P CA 1.381 64.465 63.100 -0.027 0.000 0.803 156 P CB 0.060 31.746 31.700 -0.022 0.000 0.782 157 V N -0.278 119.599 119.914 -0.061 0.000 2.379 157 V HA -0.143 3.977 4.120 -0.000 0.000 0.243 157 V C 2.570 178.634 176.094 -0.050 0.000 1.035 157 V CA 1.087 63.329 62.300 -0.097 0.000 1.035 157 V CB -1.207 30.504 31.823 -0.187 0.000 0.673 157 V HN -0.007 nan 8.190 nan 0.000 0.457 158 L N 0.886 122.059 121.223 -0.083 0.000 2.042 158 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 158 L C 2.165 178.999 176.870 -0.060 0.000 1.076 158 L CA 1.835 56.594 54.840 -0.135 0.000 0.749 158 L CB -1.141 40.695 42.059 -0.370 0.000 0.893 158 L HN 0.348 nan 8.230 nan 0.000 0.432 159 N N -0.694 117.974 118.700 -0.053 0.000 2.453 159 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 159 N C 1.794 177.300 175.510 -0.006 0.000 1.041 159 N CA 0.883 53.915 53.050 -0.029 0.000 0.900 159 N CB -0.070 38.400 38.487 -0.028 0.000 0.961 159 N HN 0.400 nan 8.380 nan 0.000 0.443 160 L N 0.635 121.863 121.223 0.008 0.000 2.313 160 L HA 0.080 4.420 4.340 -0.000 0.000 0.214 160 L C 0.577 177.480 176.870 0.055 0.000 1.119 160 L CA 0.295 55.153 54.840 0.030 0.000 0.809 160 L CB -0.061 42.016 42.059 0.031 0.000 0.933 160 L HN 0.001 nan 8.230 nan 0.000 0.449 161 I N 0.399 121.007 120.570 0.062 0.000 2.406 161 I HA -0.057 4.113 4.170 -0.000 0.000 0.293 161 I C 1.428 177.559 176.117 0.023 0.000 1.101 161 I CA 0.074 61.408 61.300 0.058 0.000 1.334 161 I CB 0.597 38.632 38.000 0.058 0.000 1.421 161 I HN 0.183 nan 8.210 nan 0.000 0.513 162 E N 4.222 124.436 120.200 0.023 0.000 2.068 162 E HA -0.227 4.123 4.350 -0.000 0.000 0.207 162 E C 0.391 176.992 176.600 0.002 0.000 1.032 162 E CA 1.405 57.812 56.400 0.012 0.000 0.839 162 E CB 0.128 29.836 29.700 0.012 0.000 0.758 162 E HN 0.576 nan 8.360 nan 0.000 0.457 163 Q N -0.038 119.762 119.800 -0.001 0.000 2.322 163 Q HA 0.113 4.453 4.340 -0.000 0.000 0.256 163 Q C -1.926 174.065 176.000 -0.014 0.000 0.960 163 Q CA -1.632 54.166 55.803 -0.008 0.000 0.934 163 Q CB 1.145 29.877 28.738 -0.011 0.000 1.200 163 Q HN 0.062 nan 8.270 nan 0.000 0.435 164 P HA -0.222 nan 4.420 nan 0.000 0.216 164 P C 0.769 178.056 177.300 -0.022 0.000 1.153 164 P CA 1.493 64.582 63.100 -0.019 0.000 0.858 164 P CB 0.450 32.141 31.700 -0.016 0.000 0.789 165 Q N -0.878 118.910 119.800 -0.020 0.000 2.234 165 Q HA -0.123 4.217 4.340 -0.000 0.000 0.206 165 Q C 2.094 178.077 176.000 -0.029 0.000 0.980 165 Q CA 1.299 57.089 55.803 -0.022 0.000 0.869 165 Q CB -0.625 28.100 28.738 -0.021 0.000 0.912 165 Q HN 0.319 nan 8.270 nan 0.000 0.436 166 R N 0.137 120.617 120.500 -0.032 0.000 2.119 166 R HA 0.067 4.407 4.340 -0.000 0.000 0.222 166 R C 2.109 178.381 176.300 -0.046 0.000 1.088 166 R CA 0.746 56.818 56.100 -0.046 0.000 0.984 166 R CB -0.078 30.192 30.300 -0.050 0.000 0.884 166 R HN 0.251 nan 8.270 nan 0.000 0.447 167 R N 0.995 121.473 120.500 -0.036 0.000 2.096 167 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 167 R C 1.951 178.232 176.300 -0.031 0.000 1.127 167 R CA 1.280 57.354 56.100 -0.044 0.000 0.968 167 R CB -0.189 30.073 30.300 -0.063 0.000 0.861 167 R HN 0.351 nan 8.270 nan 0.000 0.440 168 E N 0.090 120.278 120.200 -0.020 0.000 2.130 168 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 168 E C 2.001 178.618 176.600 0.029 0.000 0.998 168 E CA 1.890 58.291 56.400 0.003 0.000 0.806 168 E CB -0.176 29.522 29.700 -0.003 0.000 0.738 168 E HN 0.475 nan 8.360 nan 0.000 0.459 169 T N -0.765 113.793 114.554 0.007 0.000 2.897 169 T HA -0.121 4.229 4.350 -0.000 0.000 0.271 169 T C 1.603 176.384 174.700 0.136 0.000 1.084 169 T CA 0.812 62.917 62.100 0.009 0.000 1.123 169 T CB -0.158 68.663 68.868 -0.079 0.000 0.865 169 T HN 0.109 nan 8.240 nan 0.000 0.496 170 L N -0.225 121.097 121.223 0.165 0.000 2.607 170 L HA 0.465 4.805 4.340 -0.000 0.000 0.228 170 L C 0.197 177.218 176.870 0.253 0.000 1.123 170 L CA -0.194 54.823 54.840 0.295 0.000 0.890 170 L CB -0.036 42.155 42.059 0.220 0.000 1.103 170 L HN 0.255 nan 8.230 nan 0.000 0.468 171 I N 0.819 121.514 120.570 0.209 0.000 2.312 171 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 171 I C 0.664 176.902 176.117 0.202 0.000 1.008 171 I CA -0.178 61.210 61.300 0.147 0.000 1.226 171 I CB 1.486 39.545 38.000 0.098 0.000 1.371 171 I HN -0.045 nan 8.210 nan 0.000 0.468 172 A N 5.259 128.149 122.820 0.116 0.000 2.388 172 A HA 0.659 4.979 4.320 -0.000 0.000 0.257 172 A C 0.303 178.071 177.584 0.306 0.000 1.095 172 A CA -0.495 51.674 52.037 0.220 0.000 0.791 172 A CB 0.239 19.253 19.000 0.024 0.000 1.029 172 A HN 0.698 nan 8.150 nan 0.000 0.489 173 K N 2.613 123.189 120.400 0.293 0.000 2.253 173 K HA 0.457 4.777 4.320 -0.000 0.000 0.277 173 K C 0.182 176.898 176.600 0.193 0.000 1.053 173 K CA -0.547 55.876 56.287 0.227 0.000 0.892 173 K CB 0.421 33.000 32.500 0.131 0.000 1.102 173 K HN 0.928 nan 8.250 nan 0.000 0.469 174 R N 1.104 121.680 120.500 0.127 0.000 2.623 174 R HA 0.398 4.738 4.340 -0.000 0.000 0.271 174 R C 0.235 176.433 176.300 -0.170 0.000 1.043 174 R CA 0.819 56.763 56.100 -0.259 0.000 1.083 174 R CB -0.123 30.045 30.300 -0.219 0.000 0.974 174 R HN 1.032 nan 8.270 nan 0.000 0.436 175 C N 0.272 119.427 119.300 -0.242 0.000 3.251 175 C HA 0.695 5.155 4.460 -0.000 0.000 0.376 175 C C -1.092 173.811 174.990 -0.144 0.000 1.791 175 C CA -0.966 57.972 59.018 -0.133 0.000 1.163 175 C CB 1.286 28.981 27.740 -0.075 0.000 2.128 175 C HN 0.924 nan 8.230 nan 0.000 0.429 176 E N -0.325 119.824 120.200 -0.085 0.000 2.308 176 E HA 0.706 5.056 4.350 -0.000 0.000 0.275 176 E C -1.995 174.583 176.600 -0.037 0.000 0.890 176 E CA -0.438 55.924 56.400 -0.063 0.000 0.754 176 E CB 2.341 32.011 29.700 -0.049 0.000 1.207 176 E HN 0.695 nan 8.360 nan 0.000 0.426 177 V N 4.676 124.577 119.914 -0.021 0.000 2.482 177 V HA 0.256 4.376 4.120 -0.000 0.000 0.295 177 V C -0.546 175.553 176.094 0.009 0.000 1.026 177 V CA -0.608 61.689 62.300 -0.005 0.000 0.856 177 V CB 1.722 33.543 31.823 -0.003 0.000 1.001 177 V HN 0.992 nan 8.190 nan 0.000 0.424 178 D N 4.134 124.538 120.400 0.007 0.000 2.723 178 D HA -0.198 4.442 4.640 -0.000 0.000 0.236 178 D C 1.258 177.562 176.300 0.008 0.000 1.138 178 D CA 1.257 55.264 54.000 0.011 0.000 0.676 178 D CB -0.693 40.121 40.800 0.022 0.000 1.069 178 D HN 1.450 nan 8.370 nan 0.000 0.430 179 G N 0.523 109.323 108.800 -0.000 0.000 2.168 179 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.257 179 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.257 179 G C 0.228 175.127 174.900 -0.001 0.000 0.997 179 G CA 1.095 46.192 45.100 -0.004 0.000 0.708 179 G HN 0.582 nan 8.290 nan 0.000 0.520 180 K N 0.518 120.921 120.400 0.005 0.000 2.207 180 K HA 0.551 4.871 4.320 -0.000 0.000 0.255 180 K C 0.255 176.853 176.600 -0.003 0.000 0.941 180 K CA -0.425 55.873 56.287 0.018 0.000 0.825 180 K CB 0.862 33.393 32.500 0.050 0.000 1.119 180 K HN 0.032 nan 8.250 nan 0.000 0.430 181 T N 2.020 116.572 114.554 -0.003 0.000 2.853 181 T HA 0.361 4.711 4.350 -0.000 0.000 0.298 181 T C -0.360 174.310 174.700 -0.051 0.000 0.978 181 T CA -0.360 61.702 62.100 -0.062 0.000 1.152 181 T CB 0.912 69.759 68.868 -0.035 0.000 0.914 181 T HN 0.608 nan 8.240 nan 0.000 0.539 182 A N 3.176 125.901 122.820 -0.158 0.000 2.498 182 A HA 0.791 5.111 4.320 -0.000 0.000 0.298 182 A C -1.757 175.673 177.584 -0.258 0.000 1.075 182 A CA -0.926 51.063 52.037 -0.080 0.000 0.714 182 A CB 1.341 20.316 19.000 -0.042 0.000 1.299 182 A HN 0.746 nan 8.150 nan 0.000 0.407 183 Y N -0.051 120.295 120.300 0.076 0.000 2.442 183 Y HA 0.645 5.195 4.550 -0.000 0.000 0.344 183 Y C 0.267 176.197 175.900 0.050 0.000 0.976 183 Y CA -0.498 57.664 58.100 0.104 0.000 1.040 183 Y CB 2.058 40.635 38.460 0.195 0.000 1.228 183 Y HN 0.794 nan 8.280 nan 0.000 0.451 184 R N 3.150 123.764 120.500 0.190 0.000 2.294 184 R HA 0.545 4.885 4.340 -0.000 0.000 0.319 184 R C -2.028 174.402 176.300 0.215 0.000 0.984 184 R CA -0.469 55.686 56.100 0.092 0.000 0.861 184 R CB 0.591 30.906 30.300 0.025 0.000 1.104 184 R HN 0.640 nan 8.270 nan 0.000 0.451 185 F N 4.892 124.841 119.950 -0.002 0.000 2.513 185 F HA 0.362 4.888 4.527 -0.001 0.000 0.358 185 F C -1.225 174.663 175.800 0.147 0.000 1.118 185 F CA -1.065 56.997 58.000 0.102 0.000 1.037 185 F CB 1.020 40.134 39.000 0.191 0.000 1.276 185 F HN 0.531 nan 8.300 nan 0.000 0.446 186 D N 6.474 126.715 120.400 -0.266 0.000 2.210 186 D HA 0.398 5.038 4.640 -0.000 0.000 0.249 186 D C -0.019 176.037 176.300 -0.407 0.000 1.078 186 D CA 0.157 54.052 54.000 -0.175 0.000 0.875 186 D CB 2.336 43.166 40.800 0.051 0.000 1.175 186 D HN 0.413 nan 8.370 nan 0.000 0.440 187 I N 1.942 122.425 120.570 -0.145 0.000 2.412 187 I HA 0.302 4.472 4.170 -0.000 0.000 0.296 187 I C 0.338 176.518 176.117 0.104 0.000 0.987 187 I CA -0.715 60.523 61.300 -0.104 0.000 1.180 187 I CB 1.292 39.314 38.000 0.037 0.000 1.340 187 I HN -0.033 nan 8.210 nan 0.000 0.455 188 R N 6.602 127.143 120.500 0.069 0.000 2.358 188 R HA 0.416 4.756 4.340 -0.000 0.000 0.309 188 R C 0.491 176.891 176.300 0.166 0.000 1.026 188 R CA -0.498 55.677 56.100 0.125 0.000 0.909 188 R CB 1.436 31.745 30.300 0.016 0.000 1.153 188 R HN 0.676 nan 8.270 nan 0.000 0.515 189 I N 0.694 121.397 120.570 0.222 0.000 2.361 189 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 189 I C 1.085 177.322 176.117 0.200 0.000 1.133 189 I CA 1.551 63.009 61.300 0.263 0.000 1.413 189 I CB 0.093 38.165 38.000 0.120 0.000 1.073 189 I HN 0.505 nan 8.210 nan 0.000 0.424 190 Q N -0.429 119.441 119.800 0.117 0.000 2.418 190 Q HA 0.477 4.817 4.340 -0.000 0.000 0.282 190 Q C -0.322 175.696 176.000 0.030 0.000 1.044 190 Q CA -0.007 55.838 55.803 0.069 0.000 0.813 190 Q CB 2.203 30.972 28.738 0.051 0.000 1.428 190 Q HN 0.255 nan 8.270 nan 0.000 0.402 191 G N 1.916 110.722 108.800 0.011 0.000 2.632 191 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.224 191 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.224 191 G C -0.698 174.185 174.900 -0.028 0.000 1.341 191 G CA -0.049 45.043 45.100 -0.013 0.000 0.880 191 G HN 0.800 nan 8.290 nan 0.000 0.566 192 E N 1.220 121.394 120.200 -0.043 0.000 2.694 192 E HA 0.336 4.686 4.350 -0.000 0.000 0.250 192 E C 1.446 178.007 176.600 -0.066 0.000 0.963 192 E CA 1.407 57.775 56.400 -0.053 0.000 0.949 192 E CB -0.621 29.042 29.700 -0.062 0.000 0.911 192 E HN 2.411 nan 8.360 nan 0.000 0.500 193 G N 3.918 112.682 108.800 -0.061 0.000 2.160 193 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.251 193 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.251 193 G C 0.088 174.941 174.900 -0.078 0.000 1.008 193 G CA 0.436 45.493 45.100 -0.071 0.000 0.724 193 G HN 0.705 nan 8.290 nan 0.000 0.514 194 E N 1.109 121.271 120.200 -0.063 0.000 2.558 194 E HA 0.243 4.593 4.350 -0.000 0.000 0.255 194 E C 0.763 177.272 176.600 -0.151 0.000 0.968 194 E CA 0.453 56.818 56.400 -0.059 0.000 0.939 194 E CB 0.210 29.900 29.700 -0.017 0.000 0.921 194 E HN 0.278 nan 8.360 nan 0.000 0.477 195 T N 3.230 117.636 114.554 -0.248 0.000 2.926 195 T HA 0.064 4.414 4.350 -0.000 0.000 0.307 195 T C 0.005 174.235 174.700 -0.782 0.000 1.059 195 T CA -0.653 61.156 62.100 -0.485 0.000 1.122 195 T CB 0.951 69.467 68.868 -0.587 0.000 0.972 195 T HN 0.275 nan 8.240 nan 0.000 0.545 196 V N 3.802 123.347 119.914 -0.616 0.000 2.572 196 V HA 0.291 4.411 4.120 -0.000 0.000 0.291 196 V C -0.362 175.131 176.094 -1.002 0.000 1.039 196 V CA 0.084 62.008 62.300 -0.628 0.000 1.055 196 V CB -0.269 31.294 31.823 -0.434 0.000 0.969 196 V HN 0.633 nan 8.190 nan 0.000 0.482 197 F N 4.279 123.997 119.950 -0.386 0.000 2.532 197 F HA 0.706 5.233 4.527 -0.000 0.000 0.321 197 F C -0.225 175.371 175.800 -0.339 0.000 1.089 197 F CA -0.874 56.921 58.000 -0.342 0.000 0.926 197 F CB 1.451 40.364 39.000 -0.144 0.000 1.168 197 F HN 0.251 nan 8.300 nan 0.000 0.459 198 F N 0.462 120.612 119.950 0.333 0.000 2.457 198 F HA 0.523 5.049 4.527 -0.001 0.000 0.330 198 F C -0.179 175.713 175.800 0.153 0.000 1.069 198 F CA -1.002 57.150 58.000 0.253 0.000 1.009 198 F CB 1.006 40.221 39.000 0.357 0.000 1.276 198 F HN 0.262 nan 8.300 nan 0.000 0.492 199 D N 0.447 121.055 120.400 0.347 0.000 2.757 199 D HA 0.528 5.168 4.640 -0.000 0.000 0.249 199 D C -1.280 175.097 176.300 0.127 0.000 1.168 199 D CA -0.205 53.837 54.000 0.070 0.000 0.870 199 D CB 1.216 42.049 40.800 0.055 0.000 1.411 199 D HN 0.272 nan 8.370 nan 0.000 0.525 200 F N 0.000 119.940 119.950 -0.016 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.961 58.000 -0.065 0.000 1.383 200 F CB 0.000 38.924 39.000 -0.127 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574