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 3pcl_1_B 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 0.003 0.000 0.726 2 I N 1.144 121.715 120.570 0.002 0.000 2.440 2 I HA 0.368 4.538 4.170 -0.000 0.000 0.294 2 I C 0.071 176.189 176.117 0.002 0.000 0.995 2 I CA -0.312 60.989 61.300 0.002 0.000 1.306 2 I CB 1.166 39.167 38.000 0.003 0.000 1.407 2 I HN 0.335 nan 8.210 nan 0.000 0.501 3 E N 5.211 125.412 120.200 0.002 0.000 2.248 3 E HA 0.507 4.857 4.350 -0.000 0.000 0.267 3 E C -0.712 175.889 176.600 0.002 0.000 0.877 3 E CA -0.860 55.541 56.400 0.002 0.000 0.759 3 E CB 2.689 32.390 29.700 0.001 0.000 1.182 3 E HN 0.174 nan 8.360 nan 0.000 0.418 4 L N 0.877 122.101 121.223 0.002 0.000 2.751 4 L HA 0.437 4.776 4.340 -0.000 0.000 0.241 4 L C 0.600 177.471 176.870 0.001 0.000 1.146 4 L CA -0.823 54.018 54.840 0.002 0.000 0.879 4 L CB -0.051 42.009 42.059 0.003 0.000 1.687 4 L HN 0.464 nan 8.230 nan 0.000 0.527 5 L N 1.905 123.129 121.223 0.001 0.000 2.439 5 L HA 0.241 4.581 4.340 -0.000 0.000 0.269 5 L C -1.840 175.031 176.870 0.001 0.000 1.179 5 L CA -1.519 53.321 54.840 0.001 0.000 0.828 5 L CB 0.388 42.447 42.059 0.000 0.000 1.106 5 L HN 0.482 nan 8.230 nan 0.000 0.467 6 P HA 0.142 nan 4.420 nan 0.000 0.285 6 P C -0.751 176.551 177.300 0.003 0.000 1.259 6 P CA -0.573 62.528 63.100 0.002 0.000 0.794 6 P CB 0.920 32.621 31.700 0.001 0.000 0.940 7 E N 1.549 121.752 120.200 0.004 0.000 2.413 7 E HA 0.045 4.395 4.350 -0.000 0.000 0.263 7 E C -0.402 176.203 176.600 0.008 0.000 1.015 7 E CA -0.082 56.323 56.400 0.008 0.000 0.916 7 E CB 0.337 30.044 29.700 0.012 0.000 0.947 7 E HN 0.347 nan 8.360 nan 0.000 0.440 8 T N 6.717 121.277 114.554 0.010 0.000 2.871 8 T HA 0.078 4.428 4.350 -0.000 0.000 0.296 8 T C -2.133 172.576 174.700 0.016 0.000 0.998 8 T CA -0.954 61.152 62.100 0.010 0.000 1.162 8 T CB 0.299 69.172 68.868 0.009 0.000 0.947 8 T HN 0.416 nan 8.240 nan 0.000 0.536 9 P HA 0.175 nan 4.420 nan 0.000 0.268 9 P C -0.068 177.246 177.300 0.024 0.000 1.205 9 P CA -0.324 62.784 63.100 0.013 0.000 0.771 9 P CB 0.553 32.256 31.700 0.005 0.000 0.858 10 S N 1.565 117.285 115.700 0.032 0.000 2.614 10 S HA 0.277 4.747 4.470 -0.000 0.000 0.265 10 S C -0.436 174.187 174.600 0.039 0.000 1.303 10 S CA -0.370 57.865 58.200 0.058 0.000 1.000 10 S CB 0.065 63.306 63.200 0.068 0.000 0.935 10 S HN 0.374 nan 8.310 nan 0.000 0.551 11 Q N 0.752 120.582 119.800 0.051 0.000 2.462 11 Q HA 0.247 4.587 4.340 -0.000 0.000 0.285 11 Q C -0.589 175.439 176.000 0.046 0.000 1.035 11 Q CA -0.644 55.177 55.803 0.029 0.000 0.799 11 Q CB 1.483 30.230 28.738 0.014 0.000 1.452 11 Q HN 0.775 nan 8.270 nan 0.000 0.404 12 T N -0.253 114.318 114.554 0.028 0.000 2.906 12 T HA 0.150 4.500 4.350 -0.000 0.000 0.320 12 T C 1.189 175.909 174.700 0.032 0.000 1.088 12 T CA 0.841 62.963 62.100 0.037 0.000 1.120 12 T CB 0.531 69.400 68.868 0.002 0.000 1.000 12 T HN 0.639 nan 8.240 nan 0.000 0.550 13 A N 2.995 125.848 122.820 0.055 0.000 2.066 13 A HA 0.470 4.790 4.320 -0.000 0.000 0.218 13 A C 1.444 178.989 177.584 -0.066 0.000 1.157 13 A CA 1.033 53.061 52.037 -0.015 0.000 0.670 13 A CB -1.378 17.617 19.000 -0.009 0.000 0.804 13 A HN 2.072 nan 8.150 nan 0.000 0.453 14 G N -1.597 107.166 108.800 -0.061 0.000 2.730 14 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 14 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 14 G C -1.294 173.493 174.900 -0.189 0.000 1.343 14 G CA -0.223 44.800 45.100 -0.127 0.000 0.826 14 G HN 0.162 nan 8.290 nan 0.000 0.582 15 P HA -0.071 nan 4.420 nan 0.000 0.220 15 P C 0.768 177.877 177.300 -0.318 0.000 1.148 15 P CA 1.531 64.385 63.100 -0.411 0.000 0.803 15 P CB -0.023 31.249 31.700 -0.714 0.000 0.782 16 Y N -1.049 119.268 120.300 0.028 0.000 2.532 16 Y HA 0.135 4.685 4.550 -0.001 0.000 0.283 16 Y C 2.336 178.219 175.900 -0.027 0.000 1.181 16 Y CA -1.120 57.012 58.100 0.052 0.000 1.256 16 Y CB -1.463 37.008 38.460 0.018 0.000 1.112 16 Y HN -0.228 nan 8.280 nan 0.000 0.521 17 V N 0.727 120.581 119.914 -0.099 0.000 2.311 17 V HA -0.429 3.691 4.120 -0.000 0.000 0.256 17 V C 1.947 177.847 176.094 -0.322 0.000 1.077 17 V CA 2.682 64.797 62.300 -0.309 0.000 1.067 17 V CB -0.274 31.273 31.823 -0.461 0.000 0.659 17 V HN 0.572 nan 8.190 nan 0.000 0.451 18 H N 0.563 119.648 119.070 0.026 0.000 2.394 18 H HA -0.187 4.369 4.556 -0.000 0.000 0.297 18 H C 2.183 177.513 175.328 0.003 0.000 1.113 18 H CA 2.336 58.416 56.048 0.053 0.000 1.277 18 H CB -0.742 29.139 29.762 0.199 0.000 1.370 18 H HN 0.707 nan 8.280 nan 0.000 0.506 19 I N -1.461 119.182 120.570 0.122 0.000 2.361 19 I HA -0.091 4.079 4.170 -0.000 0.000 0.251 19 I C 2.316 178.422 176.117 -0.017 0.000 1.133 19 I CA 1.986 63.315 61.300 0.049 0.000 1.413 19 I CB -0.345 37.677 38.000 0.037 0.000 1.073 19 I HN 0.236 nan 8.210 nan 0.000 0.424 20 G N 1.134 109.894 108.800 -0.066 0.000 2.608 20 G HA2 0.223 4.183 3.960 -0.000 0.000 0.210 20 G HA3 0.223 4.183 3.960 -0.000 0.000 0.210 20 G C 1.482 176.301 174.900 -0.135 0.000 1.139 20 G CA 0.158 45.196 45.100 -0.104 0.000 0.812 20 G HN 0.404 nan 8.290 nan 0.000 0.529 21 L N -0.382 120.718 121.223 -0.205 0.000 2.817 21 L HA 0.499 4.839 4.340 -0.000 0.000 0.248 21 L C 0.854 177.732 176.870 0.013 0.000 1.133 21 L CA 0.217 54.940 54.840 -0.195 0.000 0.935 21 L CB 0.930 42.604 42.059 -0.642 0.000 1.266 21 L HN 0.197 nan 8.230 nan 0.000 0.535 22 A N -0.116 122.700 122.820 -0.007 0.000 3.422 22 A HA 0.395 4.715 4.320 -0.000 0.000 0.271 22 A C 0.529 178.050 177.584 -0.104 0.000 1.104 22 A CA -0.347 51.651 52.037 -0.065 0.000 0.899 22 A CB 0.044 19.193 19.000 0.247 0.000 1.309 22 A HN 0.071 nan 8.150 nan 0.000 0.580 23 L N 0.327 121.468 121.223 -0.137 0.000 2.010 23 L HA -0.258 4.081 4.340 -0.000 0.000 0.219 23 L C 2.390 179.189 176.870 -0.118 0.000 1.077 23 L CA 2.621 57.402 54.840 -0.098 0.000 0.773 23 L CB -0.536 41.469 42.059 -0.090 0.000 0.892 23 L HN 0.788 nan 8.230 nan 0.000 0.436 24 E N -0.793 119.269 120.200 -0.230 0.000 2.035 24 E HA -0.331 4.019 4.350 -0.000 0.000 0.204 24 E C 2.253 178.762 176.600 -0.151 0.000 1.025 24 E CA 1.527 57.795 56.400 -0.220 0.000 0.835 24 E CB -0.266 29.207 29.700 -0.377 0.000 0.764 24 E HN 0.495 nan 8.360 nan 0.000 0.457 25 A N 0.956 123.663 122.820 -0.188 0.000 1.917 25 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 25 A C 2.373 179.941 177.584 -0.027 0.000 1.182 25 A CA 2.195 54.129 52.037 -0.173 0.000 0.633 25 A CB -0.954 17.914 19.000 -0.220 0.000 0.819 25 A HN 0.412 nan 8.150 nan 0.000 0.448 26 A N -1.763 121.101 122.820 0.073 0.000 2.024 26 A HA 0.270 4.590 4.320 -0.000 0.000 0.220 26 A C 2.043 179.683 177.584 0.093 0.000 1.164 26 A CA 1.776 53.906 52.037 0.155 0.000 0.643 26 A CB -1.142 17.936 19.000 0.130 0.000 0.806 26 A HN 2.170 nan 8.150 nan 0.000 0.451 27 G N -1.221 107.599 108.800 0.033 0.000 2.165 27 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.226 27 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.226 27 G C -0.416 174.482 174.900 -0.003 0.000 1.035 27 G CA 0.101 45.210 45.100 0.015 0.000 0.744 27 G HN 0.542 nan 8.290 nan 0.000 0.501 28 N N 0.514 119.204 118.700 -0.016 0.000 2.404 28 N HA 0.639 5.379 4.740 -0.000 0.000 0.297 28 N C -2.541 172.948 175.510 -0.035 0.000 1.163 28 N CA -1.598 51.439 53.050 -0.022 0.000 0.864 28 N CB 1.861 40.337 38.487 -0.019 0.000 1.247 28 N HN 0.109 nan 8.380 nan 0.000 0.510 29 P HA 0.039 nan 4.420 nan 0.000 0.268 29 P C 0.008 177.286 177.300 -0.037 0.000 1.204 29 P CA 0.005 63.086 63.100 -0.030 0.000 0.768 29 P CB 0.162 31.849 31.700 -0.021 0.000 0.842 30 T N 1.627 116.156 114.554 -0.043 0.000 2.824 30 T HA 0.449 4.798 4.350 -0.000 0.000 0.277 30 T C 0.560 175.246 174.700 -0.023 0.000 0.975 30 T CA -0.693 61.380 62.100 -0.045 0.000 0.966 30 T CB 1.032 69.862 68.868 -0.063 0.000 1.054 30 T HN 0.300 nan 8.240 nan 0.000 0.533 31 R N -0.103 120.389 120.500 -0.014 0.000 2.608 31 R HA 0.376 4.716 4.340 -0.000 0.000 0.255 31 R C 0.943 177.250 176.300 0.012 0.000 1.086 31 R CA -0.688 55.413 56.100 0.000 0.000 1.125 31 R CB 0.250 30.553 30.300 0.005 0.000 1.193 31 R HN 0.679 nan 8.270 nan 0.000 0.553 32 D N 0.491 120.902 120.400 0.019 0.000 2.116 32 D HA -0.151 4.489 4.640 -0.000 0.000 0.193 32 D C -0.085 176.242 176.300 0.045 0.000 0.998 32 D CA 1.664 55.680 54.000 0.027 0.000 0.836 32 D CB 0.269 41.085 40.800 0.027 0.000 0.951 32 D HN 0.254 nan 8.370 nan 0.000 0.449 33 Q N 0.245 120.078 119.800 0.054 0.000 2.331 33 Q HA 0.386 4.726 4.340 -0.000 0.000 0.267 33 Q C -0.944 175.112 176.000 0.093 0.000 1.006 33 Q CA -0.551 55.304 55.803 0.087 0.000 0.818 33 Q CB 2.260 31.060 28.738 0.103 0.000 1.276 33 Q HN 0.018 nan 8.270 nan 0.000 0.450 34 E N 2.630 122.908 120.200 0.129 0.000 2.275 34 E HA 0.375 4.725 4.350 -0.000 0.000 0.270 34 E C -0.794 175.956 176.600 0.250 0.000 0.882 34 E CA -0.622 55.862 56.400 0.141 0.000 0.758 34 E CB 2.272 32.019 29.700 0.079 0.000 1.195 34 E HN 0.568 nan 8.360 nan 0.000 0.419 35 I N 2.789 123.510 120.570 0.251 0.000 2.363 35 I HA 0.219 4.389 4.170 -0.000 0.000 0.292 35 I C 0.436 176.846 176.117 0.487 0.000 1.075 35 I CA -0.059 61.422 61.300 0.302 0.000 1.333 35 I CB 0.571 38.652 38.000 0.136 0.000 1.415 35 I HN 0.293 nan 8.210 nan 0.000 0.502 36 W N 6.107 127.502 121.300 0.157 0.000 3.878 36 W HA 0.179 4.838 4.660 -0.001 0.000 0.372 36 W C 0.508 177.083 176.519 0.093 0.000 1.166 36 W CA -0.543 56.872 57.345 0.116 0.000 0.923 36 W CB 1.230 30.761 29.460 0.118 0.000 1.827 36 W HN 0.534 nan 8.180 nan 0.000 0.625 37 N N 1.753 120.045 118.700 -0.680 0.000 2.370 37 N HA -0.002 4.738 4.740 -0.000 0.000 0.198 37 N C -0.279 175.199 175.510 -0.052 0.000 1.156 37 N CA 0.195 52.952 53.050 -0.488 0.000 0.839 37 N CB -0.155 37.898 38.487 -0.724 0.000 0.989 37 N HN 0.164 nan 8.380 nan 0.000 0.468 38 R N 0.398 120.932 120.500 0.058 0.000 2.332 38 R HA 0.312 4.652 4.340 -0.000 0.000 0.306 38 R C 0.335 176.670 176.300 0.058 0.000 1.117 38 R CA -0.423 55.749 56.100 0.120 0.000 1.108 38 R CB 0.270 30.637 30.300 0.113 0.000 1.126 38 R HN -0.010 nan 8.270 nan 0.000 0.548 39 L N 1.617 122.850 121.223 0.017 0.000 2.156 39 L HA 0.230 4.570 4.340 -0.000 0.000 0.208 39 L C 0.722 177.521 176.870 -0.118 0.000 1.095 39 L CA 1.146 55.908 54.840 -0.130 0.000 0.770 39 L CB -0.117 41.838 42.059 -0.173 0.000 0.914 39 L HN 0.521 nan 8.230 nan 0.000 0.439 40 A N -0.851 122.026 122.820 0.095 0.000 2.355 40 A HA 0.553 4.872 4.320 -0.000 0.000 0.317 40 A C -0.264 177.434 177.584 0.190 0.000 1.094 40 A CA -0.698 51.456 52.037 0.195 0.000 0.764 40 A CB 0.871 19.961 19.000 0.150 0.000 1.230 40 A HN 0.005 nan 8.150 nan 0.000 0.448 41 K N 2.350 122.864 120.400 0.189 0.000 2.154 41 K HA 0.280 4.600 4.320 -0.000 0.000 0.264 41 K C -1.812 174.937 176.600 0.248 0.000 1.008 41 K CA -1.699 54.684 56.287 0.159 0.000 0.937 41 K CB 0.955 33.515 32.500 0.100 0.000 1.002 41 K HN 0.295 nan 8.250 nan 0.000 0.469 42 P HA -0.230 nan 4.420 nan 0.000 0.218 42 P C 0.273 177.543 177.300 -0.050 0.000 1.150 42 P CA 1.476 64.575 63.100 -0.001 0.000 0.841 42 P CB 0.085 31.766 31.700 -0.031 0.000 0.784 43 D N -1.551 118.876 120.400 0.045 0.000 2.434 43 D HA 0.142 4.782 4.640 -0.000 0.000 0.232 43 D C 0.076 176.436 176.300 0.100 0.000 1.166 43 D CA -0.362 53.661 54.000 0.037 0.000 0.830 43 D CB -0.476 40.336 40.800 0.020 0.000 0.960 43 D HN -0.001 nan 8.370 nan 0.000 0.497 44 A N 1.853 124.812 122.820 0.231 0.000 2.309 44 A HA 0.520 4.839 4.320 -0.000 0.000 0.298 44 A C -2.249 175.452 177.584 0.195 0.000 1.165 44 A CA -1.323 50.839 52.037 0.208 0.000 0.821 44 A CB 0.487 19.608 19.000 0.203 0.000 1.102 44 A HN 0.091 nan 8.150 nan 0.000 0.500 45 P HA 0.416 nan 4.420 nan 0.000 0.268 45 P C 0.421 177.672 177.300 -0.081 0.000 1.205 45 P CA 1.138 64.229 63.100 -0.015 0.000 0.771 45 P CB 0.797 32.459 31.700 -0.063 0.000 0.858 46 G N 1.201 109.967 108.800 -0.056 0.000 2.423 46 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.684 46 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.684 46 G C -1.233 173.663 174.900 -0.007 0.000 1.309 46 G CA -0.789 44.244 45.100 -0.112 0.000 0.950 46 G HN 0.669 nan 8.290 nan 0.000 0.587 47 E N 0.567 120.731 120.200 -0.061 0.000 2.070 47 E HA 0.209 4.558 4.350 -0.000 0.000 0.282 47 E C 0.109 176.717 176.600 0.013 0.000 1.104 47 E CA -0.498 55.904 56.400 0.003 0.000 0.876 47 E CB -0.039 29.635 29.700 -0.043 0.000 1.055 47 E HN 0.486 nan 8.360 nan 0.000 0.401 48 H N 5.301 124.360 119.070 -0.018 0.000 2.929 48 H HA 0.123 4.679 4.556 -0.000 0.000 0.317 48 H C 0.422 175.779 175.328 0.048 0.000 1.031 48 H CA 0.456 56.518 56.048 0.023 0.000 1.466 48 H CB 0.329 30.113 29.762 0.038 0.000 1.482 48 H HN 0.493 nan 8.280 nan 0.000 0.561 49 I N 1.023 121.666 120.570 0.123 0.000 3.074 49 I HA 0.474 4.643 4.170 -0.000 0.000 0.310 49 I C -1.525 174.680 176.117 0.147 0.000 1.153 49 I CA -1.413 59.979 61.300 0.153 0.000 0.993 49 I CB 2.404 40.546 38.000 0.236 0.000 1.237 49 I HN 0.287 nan 8.210 nan 0.000 0.443 50 L N 3.832 125.134 121.223 0.132 0.000 2.365 50 L HA 0.701 5.041 4.340 -0.000 0.000 0.273 50 L C -1.741 175.188 176.870 0.097 0.000 1.000 50 L CA -0.296 54.571 54.840 0.044 0.000 0.819 50 L CB 1.761 43.821 42.059 0.002 0.000 1.284 50 L HN 0.659 nan 8.230 nan 0.000 0.418 51 L N 6.241 127.505 121.223 0.068 0.000 2.334 51 L HA 0.708 5.048 4.340 -0.000 0.000 0.276 51 L C -1.020 175.793 176.870 -0.095 0.000 1.014 51 L CA -0.954 53.973 54.840 0.145 0.000 0.815 51 L CB 1.857 44.111 42.059 0.324 0.000 1.268 51 L HN 0.629 nan 8.230 nan 0.000 0.428 52 L N 0.877 121.896 121.223 -0.341 0.000 2.518 52 L HA 1.051 5.390 4.340 -0.000 0.000 0.257 52 L C -0.748 175.515 176.870 -1.012 0.000 0.980 52 L CA -0.436 53.922 54.840 -0.803 0.000 0.837 52 L CB 1.202 43.014 42.059 -0.412 0.000 1.410 52 L HN 0.640 nan 8.230 nan 0.000 0.410 53 G N 0.990 108.918 108.800 -1.453 0.000 2.451 53 G HA2 0.517 4.477 3.960 -0.000 0.000 0.292 53 G HA3 0.517 4.477 3.960 -0.000 0.000 0.292 53 G C -2.089 172.371 174.900 -0.732 0.000 1.427 53 G CA -0.618 43.948 45.100 -0.890 0.000 0.792 53 G HN 0.797 nan 8.290 nan 0.000 0.498 54 Q N -1.125 118.524 119.800 -0.251 0.000 2.351 54 Q HA 0.706 5.045 4.340 -0.000 0.000 0.273 54 Q C -0.934 175.011 176.000 -0.092 0.000 1.077 54 Q CA -0.995 54.697 55.803 -0.185 0.000 0.843 54 Q CB 3.184 31.745 28.738 -0.296 0.000 1.367 54 Q HN 0.382 nan 8.270 nan 0.000 0.449 55 V N 1.962 121.773 119.914 -0.172 0.000 2.448 55 V HA 0.431 4.551 4.120 -0.000 0.000 0.295 55 V C -1.330 174.594 176.094 -0.283 0.000 1.025 55 V CA -0.715 61.543 62.300 -0.069 0.000 0.859 55 V CB 0.707 32.579 31.823 0.082 0.000 0.988 55 V HN 0.614 nan 8.190 nan 0.000 0.431 56 Y N 2.446 122.787 120.300 0.067 0.000 2.429 56 Y HA 0.555 5.105 4.550 -0.001 0.000 0.342 56 Y C 0.311 176.235 175.900 0.041 0.000 1.004 56 Y CA -1.107 57.022 58.100 0.049 0.000 1.075 56 Y CB 1.549 40.019 38.460 0.017 0.000 1.214 56 Y HN 0.812 nan 8.280 nan 0.000 0.455 57 D N 0.117 120.629 120.400 0.186 0.000 2.466 57 D HA 0.195 4.835 4.640 -0.000 0.000 0.262 57 D C 1.422 177.756 176.300 0.056 0.000 1.177 57 D CA -0.413 53.647 54.000 0.100 0.000 1.035 57 D CB 0.578 41.427 40.800 0.082 0.000 1.105 57 D HN 0.656 nan 8.370 nan 0.000 0.551 58 G N -0.728 108.083 108.800 0.019 0.000 2.479 58 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 58 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 58 G C 0.995 175.854 174.900 -0.069 0.000 1.115 58 G CA 0.340 45.433 45.100 -0.012 0.000 0.757 58 G HN 0.519 nan 8.290 nan 0.000 0.560 59 N N 0.281 118.897 118.700 -0.140 0.000 2.280 59 N HA 0.132 4.872 4.740 -0.000 0.000 0.192 59 N C 1.666 176.885 175.510 -0.486 0.000 1.109 59 N CA 0.829 53.691 53.050 -0.313 0.000 0.855 59 N CB 0.563 38.809 38.487 -0.402 0.000 0.974 59 N HN 0.393 nan 8.380 nan 0.000 0.482 60 G N 0.531 109.183 108.800 -0.247 0.000 2.176 60 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.253 60 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.253 60 G C -0.236 174.715 174.900 0.085 0.000 0.979 60 G CA 0.044 45.072 45.100 -0.119 0.000 0.641 60 G HN 0.555 nan 8.290 nan 0.000 0.530 61 H N -0.402 118.783 119.070 0.191 0.000 2.562 61 H HA 0.592 5.148 4.556 -0.001 0.000 0.352 61 H C 1.040 176.468 175.328 0.167 0.000 1.125 61 H CA -0.874 55.278 56.048 0.173 0.000 1.379 61 H CB 0.975 30.795 29.762 0.096 0.000 1.464 61 H HN 0.196 nan 8.280 nan 0.000 0.563 62 L N 2.111 123.455 121.223 0.203 0.000 2.461 62 L HA 0.062 4.402 4.340 -0.000 0.000 0.272 62 L C -0.273 176.618 176.870 0.035 0.000 1.197 62 L CA -0.409 54.404 54.840 -0.045 0.000 0.836 62 L CB 0.563 42.580 42.059 -0.070 0.000 1.105 62 L HN 0.388 nan 8.230 nan 0.000 0.477 63 V N 4.181 124.095 119.914 -0.001 0.000 2.304 63 V HA 0.226 4.346 4.120 -0.000 0.000 0.269 63 V C 0.846 177.006 176.094 0.109 0.000 1.036 63 V CA -0.384 61.959 62.300 0.070 0.000 0.840 63 V CB 0.745 32.612 31.823 0.074 0.000 1.036 63 V HN 0.721 nan 8.190 nan 0.000 0.466 64 R N 1.985 122.574 120.500 0.149 0.000 2.317 64 R HA 0.097 4.437 4.340 -0.000 0.000 0.208 64 R C 0.178 176.713 176.300 0.391 0.000 0.914 64 R CA 0.326 56.568 56.100 0.236 0.000 1.060 64 R CB 0.159 30.597 30.300 0.230 0.000 1.015 64 R HN 0.800 nan 8.270 nan 0.000 0.498 65 D N -0.168 120.440 120.400 0.346 0.000 2.538 65 D HA -0.022 4.617 4.640 -0.000 0.000 0.231 65 D C 0.022 176.557 176.300 0.392 0.000 1.229 65 D CA -0.421 53.867 54.000 0.481 0.000 0.828 65 D CB 0.119 41.101 40.800 0.304 0.000 1.035 65 D HN -0.017 nan 8.370 nan 0.000 0.495 66 S N -0.053 115.843 115.700 0.326 0.000 2.580 66 S HA 0.485 4.955 4.470 -0.000 0.000 0.274 66 S C -0.372 174.435 174.600 0.345 0.000 1.329 66 S CA -0.832 57.528 58.200 0.267 0.000 1.036 66 S CB 0.750 64.058 63.200 0.180 0.000 0.919 66 S HN 0.229 nan 8.310 nan 0.000 0.515 67 F N 2.575 122.610 119.950 0.141 0.000 2.518 67 F HA 0.719 5.245 4.527 -0.000 0.000 0.323 67 F C -1.756 174.129 175.800 0.143 0.000 1.129 67 F CA -1.204 56.868 58.000 0.121 0.000 0.920 67 F CB 1.057 40.077 39.000 0.034 0.000 1.160 67 F HN 0.539 nan 8.300 nan 0.000 0.440 68 L N 5.048 125.849 121.223 -0.704 0.000 2.354 68 L HA 0.559 4.899 4.340 -0.000 0.000 0.269 68 L C -0.841 175.543 176.870 -0.811 0.000 1.005 68 L CA -0.545 53.938 54.840 -0.595 0.000 0.819 68 L CB 2.205 43.890 42.059 -0.623 0.000 1.311 68 L HN 0.546 nan 8.230 nan 0.000 0.423 69 E N 1.349 121.296 120.200 -0.423 0.000 2.234 69 E HA 0.670 5.019 4.350 -0.000 0.000 0.266 69 E C -1.306 175.162 176.600 -0.219 0.000 0.877 69 E CA -0.749 55.444 56.400 -0.345 0.000 0.758 69 E CB 2.963 32.666 29.700 0.005 0.000 1.170 69 E HN 0.419 nan 8.360 nan 0.000 0.415 70 V N -0.060 119.652 119.914 -0.337 0.000 2.864 70 V HA 0.686 4.806 4.120 -0.000 0.000 0.314 70 V C -1.079 175.089 176.094 0.123 0.000 1.073 70 V CA -0.794 61.442 62.300 -0.106 0.000 0.956 70 V CB 2.286 33.995 31.823 -0.191 0.000 1.023 70 V HN 0.818 nan 8.190 nan 0.000 0.435 71 W N 5.253 126.584 121.300 0.051 0.000 3.132 71 W HA 0.670 5.330 4.660 0.000 0.000 0.337 71 W C -1.610 175.052 176.519 0.238 0.000 1.082 71 W CA -0.437 57.033 57.345 0.209 0.000 1.242 71 W CB 2.054 31.667 29.460 0.255 0.000 1.354 71 W HN 1.049 nan 8.180 nan 0.000 0.461 72 Q N 3.815 123.458 119.800 -0.261 0.000 2.482 72 Q HA 0.740 5.080 4.340 -0.000 0.000 0.286 72 Q C -1.353 174.277 176.000 -0.616 0.000 1.007 72 Q CA -0.946 54.678 55.803 -0.298 0.000 0.801 72 Q CB 1.881 30.522 28.738 -0.163 0.000 1.455 72 Q HN 0.395 nan 8.270 nan 0.000 0.398 73 A N 1.312 123.500 122.820 -1.053 0.000 2.346 73 A HA 0.423 4.742 4.320 -0.000 0.000 0.252 73 A C -0.238 177.001 177.584 -0.576 0.000 1.089 73 A CA 0.213 51.566 52.037 -1.140 0.000 0.797 73 A CB -0.058 18.289 19.000 -1.089 0.000 1.047 73 A HN 0.876 nan 8.150 nan 0.000 0.494 74 D N -0.350 119.728 120.400 -0.537 0.000 2.447 74 D HA 0.412 5.052 4.640 -0.000 0.000 0.265 74 D C 1.152 177.090 176.300 -0.602 0.000 1.250 74 D CA 0.161 53.671 54.000 -0.817 0.000 1.046 74 D CB 0.174 40.540 40.800 -0.722 0.000 1.095 74 D HN 0.469 nan 8.370 nan 0.000 0.555 75 A N -0.141 122.319 122.820 -0.600 0.000 1.978 75 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 75 A C 1.681 179.088 177.584 -0.296 0.000 1.170 75 A CA 1.381 53.179 52.037 -0.397 0.000 0.636 75 A CB -0.819 17.981 19.000 -0.334 0.000 0.810 75 A HN 0.581 nan 8.150 nan 0.000 0.448 76 N N -0.597 117.936 118.700 -0.278 0.000 2.521 76 N HA 0.098 4.838 4.740 -0.000 0.000 0.188 76 N C 1.062 176.451 175.510 -0.202 0.000 1.146 76 N CA 1.020 53.950 53.050 -0.199 0.000 0.893 76 N CB 0.085 38.480 38.487 -0.153 0.000 0.975 76 N HN 0.691 nan 8.380 nan 0.000 0.451 77 G N 0.997 109.632 108.800 -0.274 0.000 2.160 77 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 77 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 77 G C -0.379 174.346 174.900 -0.292 0.000 1.022 77 G CA -0.132 44.796 45.100 -0.286 0.000 0.741 77 G HN 0.407 nan 8.290 nan 0.000 0.508 78 E N -0.742 119.275 120.200 -0.306 0.000 2.187 78 E HA 0.492 4.841 4.350 -0.000 0.000 0.268 78 E C -0.810 175.635 176.600 -0.259 0.000 0.896 78 E CA -0.987 55.288 56.400 -0.208 0.000 0.766 78 E CB 1.204 30.852 29.700 -0.085 0.000 1.142 78 E HN 0.266 nan 8.360 nan 0.000 0.408 79 Y N 2.000 122.260 120.300 -0.067 0.000 2.436 79 Y HA 0.042 4.592 4.550 -0.000 0.000 0.343 79 Y C 0.418 176.345 175.900 0.044 0.000 1.008 79 Y CA -0.324 57.718 58.100 -0.097 0.000 1.241 79 Y CB 0.680 39.106 38.460 -0.056 0.000 1.153 79 Y HN 0.210 nan 8.280 nan 0.000 0.521 80 Q N 3.939 123.850 119.800 0.185 0.000 2.571 80 Q HA 0.060 4.400 4.340 -0.000 0.000 0.222 80 Q C 0.370 176.563 176.000 0.321 0.000 1.167 80 Q CA -0.237 55.696 55.803 0.216 0.000 0.966 80 Q CB 0.627 29.488 28.738 0.204 0.000 1.274 80 Q HN 0.812 nan 8.270 nan 0.000 0.552 81 D N 0.363 120.994 120.400 0.385 0.000 2.277 81 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 81 D C 0.297 176.758 176.300 0.269 0.000 0.962 81 D CA 0.233 54.493 54.000 0.432 0.000 0.865 81 D CB 0.183 41.202 40.800 0.366 0.000 0.939 81 D HN 0.267 nan 8.370 nan 0.000 0.510 82 A N 0.501 123.436 122.820 0.192 0.000 2.544 82 A HA 0.199 4.519 4.320 -0.000 0.000 0.301 82 A C -0.769 176.902 177.584 0.146 0.000 1.368 82 A CA -0.492 51.629 52.037 0.140 0.000 1.045 82 A CB -1.198 17.858 19.000 0.093 0.000 1.129 82 A HN 0.311 nan 8.150 nan 0.000 0.540 83 Y N 3.703 124.050 120.300 0.078 0.000 2.465 83 Y HA 0.320 4.869 4.550 -0.000 0.000 0.331 83 Y C 0.230 176.167 175.900 0.061 0.000 1.102 83 Y CA 0.724 58.872 58.100 0.081 0.000 1.358 83 Y CB 0.363 38.868 38.460 0.074 0.000 1.213 83 Y HN 0.725 nan 8.280 nan 0.000 0.525 84 N N 5.803 124.248 118.700 -0.424 0.000 2.493 84 N HA 0.098 4.838 4.740 -0.000 0.000 0.279 84 N C -0.261 175.066 175.510 -0.304 0.000 1.082 84 N CA -0.493 52.438 53.050 -0.198 0.000 0.963 84 N CB 1.110 39.558 38.487 -0.065 0.000 1.627 84 N HN 0.820 nan 8.380 nan 0.000 0.499 85 L N 1.872 123.013 121.223 -0.137 0.000 2.353 85 L HA -0.066 4.274 4.340 -0.000 0.000 0.220 85 L C 1.560 178.400 176.870 -0.050 0.000 1.133 85 L CA 1.135 55.934 54.840 -0.068 0.000 0.798 85 L CB 0.009 42.099 42.059 0.050 0.000 0.922 85 L HN 0.628 nan 8.230 nan 0.000 0.445 86 E N -0.434 119.739 120.200 -0.044 0.000 2.158 86 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 86 E C 0.454 177.037 176.600 -0.028 0.000 0.982 86 E CA -0.197 56.191 56.400 -0.020 0.000 0.823 86 E CB 0.176 29.872 29.700 -0.006 0.000 0.766 86 E HN 0.422 nan 8.360 nan 0.000 0.468 87 N N 0.426 119.089 118.700 -0.062 0.000 2.345 87 N HA -0.086 4.654 4.740 -0.000 0.000 0.243 87 N C 0.425 175.926 175.510 -0.016 0.000 1.246 87 N CA 0.427 53.449 53.050 -0.047 0.000 0.863 87 N CB 0.785 39.205 38.487 -0.111 0.000 1.096 87 N HN 0.088 nan 8.380 nan 0.000 0.446 88 A N 1.215 124.058 122.820 0.038 0.000 2.021 88 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 88 A C 0.281 177.954 177.584 0.149 0.000 1.163 88 A CA 0.801 52.887 52.037 0.083 0.000 0.676 88 A CB -0.079 18.974 19.000 0.089 0.000 0.818 88 A HN 0.565 nan 8.150 nan 0.000 0.453 89 F N -0.188 119.740 119.950 -0.037 0.000 2.581 89 F HA 0.529 5.056 4.527 -0.000 0.000 0.311 89 F C -1.699 174.064 175.800 -0.062 0.000 1.113 89 F CA -1.321 56.648 58.000 -0.053 0.000 0.935 89 F CB 1.488 40.445 39.000 -0.072 0.000 1.232 89 F HN -0.067 nan 8.300 nan 0.000 0.445 90 N N 3.391 121.420 118.700 -1.119 0.000 2.346 90 N HA 0.192 4.932 4.740 -0.000 0.000 0.289 90 N C -0.149 174.714 175.510 -1.078 0.000 1.027 90 N CA -0.361 52.234 53.050 -0.758 0.000 0.864 90 N CB 2.203 40.410 38.487 -0.467 0.000 1.370 90 N HN 0.591 nan 8.380 nan 0.000 0.481 91 S N 0.916 116.359 115.700 -0.428 0.000 2.481 91 S HA 0.046 4.516 4.470 -0.000 0.000 0.231 91 S C 0.258 174.911 174.600 0.089 0.000 0.996 91 S CA 0.607 58.664 58.200 -0.238 0.000 0.942 91 S CB -0.072 62.924 63.200 -0.340 0.000 0.768 91 S HN 0.518 nan 8.310 nan 0.000 0.520 92 F N 0.609 120.705 119.950 0.243 0.000 2.480 92 F HA 0.671 5.197 4.527 -0.001 0.000 0.329 92 F C 0.263 176.206 175.800 0.239 0.000 1.091 92 F CA -0.374 57.864 58.000 0.398 0.000 0.972 92 F CB 1.341 40.637 39.000 0.493 0.000 1.150 92 F HN -0.004 nan 8.300 nan 0.000 0.467 93 G N 4.606 113.011 108.800 -0.658 0.000 2.682 93 G HA2 0.685 4.645 3.960 -0.000 0.000 0.290 93 G HA3 0.685 4.645 3.960 -0.000 0.000 0.290 93 G C -1.909 172.494 174.900 -0.827 0.000 1.425 93 G CA -1.101 43.690 45.100 -0.514 0.000 0.807 93 G HN 0.669 nan 8.290 nan 0.000 0.482 94 R N -0.791 119.397 120.500 -0.519 0.000 2.698 94 R HA 0.796 5.135 4.340 -0.000 0.000 0.275 94 R C -1.331 174.470 176.300 -0.833 0.000 1.001 94 R CA -0.734 55.065 56.100 -0.502 0.000 0.896 94 R CB 2.436 32.718 30.300 -0.030 0.000 1.218 94 R HN 0.672 nan 8.270 nan 0.000 0.462 95 T N -0.283 113.770 114.554 -0.835 0.000 2.769 95 T HA 0.782 5.132 4.350 -0.000 0.000 0.306 95 T C -1.931 172.619 174.700 -0.249 0.000 1.400 95 T CA -0.311 61.266 62.100 -0.872 0.000 1.007 95 T CB 1.927 70.467 68.868 -0.547 0.000 1.392 95 T HN 0.756 nan 8.240 nan 0.000 0.500 96 A N 1.138 124.027 122.820 0.114 0.000 2.612 96 A HA 0.769 5.088 4.320 -0.000 0.000 0.293 96 A C -0.147 177.628 177.584 0.319 0.000 1.075 96 A CA -0.315 51.930 52.037 0.347 0.000 0.680 96 A CB 1.107 20.517 19.000 0.684 0.000 1.279 96 A HN 1.248 nan 8.150 nan 0.000 0.411 97 T N -0.048 114.688 114.554 0.303 0.000 2.897 97 T HA 0.533 4.883 4.350 -0.000 0.000 0.294 97 T C 0.558 175.293 174.700 0.057 0.000 1.004 97 T CA 0.367 62.605 62.100 0.231 0.000 1.106 97 T CB 0.427 69.438 68.868 0.238 0.000 0.949 97 T HN 1.516 nan 8.240 nan 0.000 0.520 98 T N 1.224 115.783 114.554 0.008 0.000 2.930 98 T HA 0.195 4.544 4.350 -0.000 0.000 0.306 98 T C 0.695 175.379 174.700 -0.026 0.000 1.045 98 T CA -0.695 61.333 62.100 -0.120 0.000 1.134 98 T CB -0.017 68.832 68.868 -0.033 0.000 0.961 98 T HN 0.436 nan 8.240 nan 0.000 0.545 99 F N 1.271 121.240 119.950 0.032 0.000 2.451 99 F HA 0.031 4.558 4.527 -0.000 0.000 0.299 99 F C 1.922 177.737 175.800 0.025 0.000 1.101 99 F CA 0.151 58.165 58.000 0.023 0.000 1.436 99 F CB -0.781 38.220 39.000 0.001 0.000 1.074 99 F HN 0.699 nan 8.300 nan 0.000 0.553 100 D N 0.446 120.936 120.400 0.151 0.000 2.230 100 D HA 0.053 4.692 4.640 -0.000 0.000 0.274 100 D C 2.233 178.574 176.300 0.068 0.000 1.222 100 D CA 0.655 54.713 54.000 0.096 0.000 0.943 100 D CB -0.988 39.853 40.800 0.068 0.000 0.920 100 D HN 0.061 nan 8.370 nan 0.000 0.300 101 A N 0.092 122.937 122.820 0.041 0.000 1.997 101 A HA 0.077 4.397 4.320 -0.000 0.000 0.221 101 A C 1.991 179.583 177.584 0.013 0.000 1.172 101 A CA 2.978 55.028 52.037 0.022 0.000 0.645 101 A CB -1.450 17.554 19.000 0.006 0.000 0.813 101 A HN 1.153 nan 8.150 nan 0.000 0.454 102 G N -1.019 107.798 108.800 0.030 0.000 2.198 102 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.257 102 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.257 102 G C -0.141 174.762 174.900 0.004 0.000 1.042 102 G CA 0.584 45.706 45.100 0.037 0.000 0.791 102 G HN 0.868 nan 8.290 nan 0.000 0.502 103 E N 0.015 120.208 120.200 -0.010 0.000 2.195 103 E HA 0.614 4.963 4.350 -0.000 0.000 0.271 103 E C 0.582 177.176 176.600 -0.010 0.000 0.923 103 E CA -1.418 54.927 56.400 -0.092 0.000 0.790 103 E CB 1.030 30.649 29.700 -0.134 0.000 1.155 103 E HN 0.430 nan 8.360 nan 0.000 0.402 104 W N 2.687 123.982 121.300 -0.009 0.000 2.639 104 W HA 0.617 5.277 4.660 -0.000 0.000 0.347 104 W C -1.032 175.460 176.519 -0.045 0.000 1.067 104 W CA -0.938 56.393 57.345 -0.023 0.000 1.218 104 W CB 0.853 30.292 29.460 -0.036 0.000 1.393 104 W HN 0.524 nan 8.180 nan 0.000 0.557 105 T N 0.340 115.027 114.554 0.222 0.000 2.906 105 T HA 0.729 5.078 4.350 -0.000 0.000 0.295 105 T C -1.642 173.106 174.700 0.080 0.000 1.061 105 T CA -0.810 61.315 62.100 0.043 0.000 1.000 105 T CB 2.360 71.180 68.868 -0.080 0.000 1.103 105 T HN 0.590 nan 8.240 nan 0.000 0.486 106 L N 1.657 122.857 121.223 -0.038 0.000 2.455 106 L HA 0.534 4.874 4.340 -0.000 0.000 0.264 106 L C -1.314 175.408 176.870 -0.246 0.000 0.968 106 L CA -0.529 54.264 54.840 -0.079 0.000 0.827 106 L CB 2.006 44.111 42.059 0.077 0.000 1.317 106 L HN 0.856 nan 8.230 nan 0.000 0.407 107 H N 3.465 122.565 119.070 0.051 0.000 2.581 107 H HA 0.561 5.116 4.556 -0.000 0.000 0.308 107 H C -0.560 174.806 175.328 0.062 0.000 1.040 107 H CA -0.282 55.810 56.048 0.074 0.000 1.231 107 H CB 1.832 31.643 29.762 0.083 0.000 1.396 107 H HN 0.691 nan 8.280 nan 0.000 0.467 108 T N 1.589 116.223 114.554 0.133 0.000 2.606 108 T HA 0.439 4.788 4.350 -0.000 0.000 0.289 108 T C -1.232 173.432 174.700 -0.061 0.000 1.113 108 T CA -0.380 61.771 62.100 0.086 0.000 1.106 108 T CB 1.122 70.058 68.868 0.114 0.000 1.611 108 T HN 0.379 nan 8.240 nan 0.000 0.471 109 V N 0.626 120.480 119.914 -0.100 0.000 2.789 109 V HA 0.744 4.864 4.120 -0.000 0.000 0.311 109 V C -0.396 175.558 176.094 -0.233 0.000 1.073 109 V CA -0.999 61.145 62.300 -0.260 0.000 0.921 109 V CB 1.604 33.156 31.823 -0.453 0.000 1.009 109 V HN 0.986 nan 8.190 nan 0.000 0.426 110 K N 5.209 125.444 120.400 -0.275 0.000 2.472 110 K HA 0.293 4.613 4.320 -0.000 0.000 0.280 110 K C -2.274 174.094 176.600 -0.387 0.000 1.028 110 K CA -1.089 54.942 56.287 -0.426 0.000 1.045 110 K CB 0.606 32.790 32.500 -0.526 0.000 0.902 110 K HN 0.704 nan 8.250 nan 0.000 0.478 111 P HA 0.094 nan 4.420 nan 0.000 0.275 111 P C -0.265 176.838 177.300 -0.328 0.000 1.228 111 P CA -0.385 62.500 63.100 -0.357 0.000 0.786 111 P CB 1.148 32.647 31.700 -0.335 0.000 0.927 112 G N 1.356 109.959 108.800 -0.329 0.000 2.580 112 G HA2 0.369 4.329 3.960 -0.000 0.000 0.278 112 G HA3 0.369 4.329 3.960 -0.000 0.000 0.278 112 G C -0.390 174.380 174.900 -0.216 0.000 1.212 112 G CA -0.579 44.373 45.100 -0.246 0.000 0.939 112 G HN 0.362 nan 8.290 nan 0.000 0.513 113 V N -0.238 119.593 119.914 -0.138 0.000 2.811 113 V HA 0.392 4.512 4.120 -0.000 0.000 0.302 113 V C 0.651 176.702 176.094 -0.072 0.000 1.063 113 V CA 0.016 62.271 62.300 -0.076 0.000 1.088 113 V CB 1.104 32.908 31.823 -0.031 0.000 0.982 113 V HN 0.824 nan 8.190 nan 0.000 0.485 114 V N 2.726 122.633 119.914 -0.011 0.000 3.007 114 V HA 0.715 4.835 4.120 -0.000 0.000 0.311 114 V C -0.666 175.469 176.094 0.068 0.000 1.120 114 V CA -1.008 61.310 62.300 0.030 0.000 0.980 114 V CB 2.459 34.322 31.823 0.066 0.000 1.033 114 V HN 0.748 nan 8.190 nan 0.000 0.429 115 N N 3.269 122.003 118.700 0.056 0.000 2.492 115 N HA 0.426 5.166 4.740 -0.000 0.000 0.289 115 N C -0.381 175.156 175.510 0.044 0.000 1.133 115 N CA -0.350 52.725 53.050 0.043 0.000 0.961 115 N CB 1.335 39.838 38.487 0.027 0.000 1.186 115 N HN 1.047 nan 8.380 nan 0.000 0.493 116 N N -0.379 118.334 118.700 0.023 0.000 2.379 116 N HA 0.190 4.930 4.740 -0.000 0.000 0.260 116 N C 0.793 176.304 175.510 0.002 0.000 1.254 116 N CA -0.310 52.741 53.050 0.002 0.000 0.958 116 N CB 0.076 38.553 38.487 -0.018 0.000 1.208 116 N HN 0.434 nan 8.380 nan 0.000 0.532 117 A N 0.085 122.900 122.820 -0.009 0.000 1.948 117 A HA -0.079 4.240 4.320 -0.000 0.000 0.220 117 A C 1.909 179.493 177.584 -0.000 0.000 1.177 117 A CA 2.303 54.337 52.037 -0.004 0.000 0.636 117 A CB -1.410 17.583 19.000 -0.011 0.000 0.815 117 A HN 0.936 nan 8.150 nan 0.000 0.449 118 A N -1.900 120.919 122.820 -0.002 0.000 2.276 118 A HA 0.426 4.745 4.320 -0.000 0.000 0.212 118 A C 1.759 179.345 177.584 0.003 0.000 1.230 118 A CA 1.086 53.123 52.037 -0.000 0.000 0.844 118 A CB -1.153 17.846 19.000 -0.002 0.000 0.860 118 A HN 1.947 nan 8.150 nan 0.000 0.486 119 G N -1.606 107.198 108.800 0.006 0.000 2.179 119 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.260 119 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.260 119 G C 0.210 175.115 174.900 0.009 0.000 0.977 119 G CA 0.201 45.306 45.100 0.008 0.000 0.641 119 G HN 0.930 nan 8.290 nan 0.000 0.533 120 V N 2.212 122.130 119.914 0.008 0.000 2.498 120 V HA 0.488 4.608 4.120 -0.000 0.000 0.279 120 V C -1.445 174.659 176.094 0.017 0.000 1.048 120 V CA -1.675 60.631 62.300 0.009 0.000 0.967 120 V CB 1.322 33.147 31.823 0.004 0.000 0.988 120 V HN 0.184 nan 8.190 nan 0.000 0.473 121 P HA 0.282 nan 4.420 nan 0.000 0.275 121 P C -0.642 176.690 177.300 0.052 0.000 1.227 121 P CA -0.153 62.967 63.100 0.035 0.000 0.781 121 P CB 0.628 32.343 31.700 0.026 0.000 0.906 122 M N 1.669 121.320 119.600 0.085 0.000 2.423 122 M HA 0.527 5.007 4.480 -0.000 0.000 0.335 122 M C 0.588 177.010 176.300 0.204 0.000 1.177 122 M CA -0.936 54.442 55.300 0.131 0.000 1.038 122 M CB 1.925 34.600 32.600 0.124 0.000 1.641 122 M HN 0.317 nan 8.290 nan 0.000 0.455 123 A N 2.986 125.980 122.820 0.290 0.000 2.466 123 A HA 0.408 4.727 4.320 -0.000 0.000 0.238 123 A C -2.418 175.369 177.584 0.337 0.000 1.074 123 A CA -1.043 51.182 52.037 0.314 0.000 0.774 123 A CB -0.816 18.418 19.000 0.390 0.000 1.015 123 A HN 0.444 nan 8.150 nan 0.000 0.498 124 P HA 0.084 nan 4.420 nan 0.000 0.261 124 P C -0.556 176.803 177.300 0.097 0.000 1.173 124 P CA 1.102 64.251 63.100 0.081 0.000 0.760 124 P CB 0.182 31.905 31.700 0.040 0.000 0.783 125 H N 1.772 120.749 119.070 -0.154 0.000 3.042 125 H HA 0.518 5.073 4.556 -0.000 0.000 0.346 125 H C -1.465 173.711 175.328 -0.254 0.000 1.294 125 H CA -0.973 54.812 56.048 -0.438 0.000 1.141 125 H CB 0.790 29.992 29.762 -0.934 0.000 1.872 125 H HN 0.166 nan 8.280 nan 0.000 0.541 126 I N 2.140 122.563 120.570 -0.245 0.000 2.433 126 I HA 0.187 4.357 4.170 -0.000 0.000 0.292 126 I C -0.389 175.721 176.117 -0.012 0.000 1.001 126 I CA -0.870 60.345 61.300 -0.142 0.000 1.119 126 I CB 1.735 39.643 38.000 -0.152 0.000 1.289 126 I HN 0.429 nan 8.210 nan 0.000 0.438 127 N N 7.586 126.360 118.700 0.123 0.000 2.438 127 N HA 0.545 5.285 4.740 -0.000 0.000 0.282 127 N C -0.828 174.807 175.510 0.208 0.000 1.037 127 N CA -0.274 52.913 53.050 0.227 0.000 0.942 127 N CB 2.392 41.079 38.487 0.333 0.000 1.136 127 N HN 0.410 nan 8.380 nan 0.000 0.481 128 I N 0.896 121.599 120.570 0.221 0.000 2.509 128 I HA 0.222 4.392 4.170 -0.000 0.000 0.293 128 I C -0.247 176.005 176.117 0.225 0.000 1.020 128 I CA -0.604 60.789 61.300 0.155 0.000 1.088 128 I CB 1.934 39.994 38.000 0.100 0.000 1.267 128 I HN 0.245 nan 8.210 nan 0.000 0.430 129 S N 6.130 121.911 115.700 0.135 0.000 2.498 129 S HA 0.540 5.010 4.470 -0.000 0.000 0.317 129 S C -0.793 173.719 174.600 -0.147 0.000 1.090 129 S CA -0.451 57.761 58.200 0.021 0.000 1.089 129 S CB 1.592 64.863 63.200 0.118 0.000 0.997 129 S HN 0.364 nan 8.310 nan 0.000 0.470 130 L N 4.438 125.480 121.223 -0.302 0.000 2.296 130 L HA 0.755 5.095 4.340 -0.000 0.000 0.286 130 L C -1.724 174.927 176.870 -0.364 0.000 1.023 130 L CA -0.214 54.496 54.840 -0.217 0.000 0.812 130 L CB 0.175 42.154 42.059 -0.133 0.000 1.223 130 L HN 0.521 nan 8.230 nan 0.000 0.421 131 F N 4.049 124.034 119.950 0.059 0.000 2.577 131 F HA 0.940 5.466 4.527 -0.001 0.000 0.318 131 F C 0.229 176.090 175.800 0.102 0.000 1.065 131 F CA -0.115 57.952 58.000 0.112 0.000 0.929 131 F CB 2.063 41.202 39.000 0.231 0.000 1.237 131 F HN 0.745 nan 8.300 nan 0.000 0.468 132 A N 1.534 124.495 122.820 0.235 0.000 2.481 132 A HA 0.508 4.828 4.320 -0.000 0.000 0.295 132 A C -1.305 176.317 177.584 0.063 0.000 0.986 132 A CA -1.105 51.013 52.037 0.135 0.000 0.617 132 A CB 1.009 20.074 19.000 0.108 0.000 1.364 132 A HN 0.853 nan 8.150 nan 0.000 0.452 133 R N 0.420 120.936 120.500 0.027 0.000 2.590 133 R HA 0.428 4.768 4.340 -0.000 0.000 0.274 133 R C 1.025 177.321 176.300 -0.006 0.000 1.061 133 R CA 1.458 57.549 56.100 -0.015 0.000 1.081 133 R CB 0.241 30.509 30.300 -0.054 0.000 0.984 133 R HN 2.599 nan 8.270 nan 0.000 0.448 134 G N 3.466 112.256 108.800 -0.016 0.000 2.199 134 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.254 134 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.254 134 G C 0.141 175.024 174.900 -0.030 0.000 0.982 134 G CA 0.254 45.343 45.100 -0.019 0.000 0.632 134 G HN 0.581 nan 8.290 nan 0.000 0.529 135 I N 1.876 122.430 120.570 -0.026 0.000 2.330 135 I HA 0.254 4.424 4.170 -0.000 0.000 0.286 135 I C 0.938 177.036 176.117 -0.033 0.000 1.025 135 I CA -0.960 60.307 61.300 -0.055 0.000 1.197 135 I CB 1.175 39.129 38.000 -0.076 0.000 1.358 135 I HN -0.051 nan 8.210 nan 0.000 0.467 136 N N 5.462 124.133 118.700 -0.048 0.000 2.171 136 N HA 0.044 4.784 4.740 -0.000 0.000 0.184 136 N C 0.357 175.855 175.510 -0.020 0.000 1.021 136 N CA 1.272 54.305 53.050 -0.028 0.000 0.854 136 N CB 0.731 39.197 38.487 -0.035 0.000 0.994 136 N HN 0.527 nan 8.380 nan 0.000 0.426 137 I N 2.031 122.551 120.570 -0.082 0.000 2.498 137 I HA 0.086 4.255 4.170 -0.000 0.000 0.290 137 I C -0.204 175.744 176.117 -0.283 0.000 1.032 137 I CA -0.894 60.329 61.300 -0.129 0.000 1.073 137 I CB 1.330 39.227 38.000 -0.171 0.000 1.251 137 I HN 0.140 nan 8.210 nan 0.000 0.426 138 H N 6.727 125.594 119.070 -0.337 0.000 2.998 138 H HA 0.136 4.692 4.556 -0.001 0.000 0.353 138 H C -1.353 173.572 175.328 -0.672 0.000 1.099 138 H CA -0.115 55.516 56.048 -0.696 0.000 1.393 138 H CB 0.352 29.235 29.762 -1.465 0.000 1.343 138 H HN 0.487 nan 8.280 nan 0.000 0.609 139 L N 3.087 123.924 121.223 -0.644 0.000 2.307 139 L HA 0.238 4.578 4.340 -0.000 0.000 0.284 139 L C 0.284 176.956 176.870 -0.330 0.000 1.023 139 L CA -0.706 53.788 54.840 -0.577 0.000 0.810 139 L CB 1.170 42.729 42.059 -0.833 0.000 1.231 139 L HN 0.560 nan 8.230 nan 0.000 0.423 140 H N 1.470 120.563 119.070 0.038 0.000 2.473 140 H HA 0.490 5.046 4.556 -0.001 0.000 0.327 140 H C -0.333 175.279 175.328 0.474 0.000 1.105 140 H CA -0.084 56.126 56.048 0.271 0.000 1.280 140 H CB 2.182 32.143 29.762 0.332 0.000 1.450 140 H HN 0.512 nan 8.280 nan 0.000 0.492 141 T N 2.177 117.099 114.554 0.612 0.000 2.762 141 T HA 0.485 4.835 4.350 -0.000 0.000 0.301 141 T C -0.906 174.090 174.700 0.493 0.000 1.299 141 T CA -0.769 61.652 62.100 0.535 0.000 1.005 141 T CB 1.821 70.919 68.868 0.383 0.000 1.377 141 T HN 0.593 nan 8.240 nan 0.000 0.504 142 R N 1.285 122.046 120.500 0.435 0.000 2.621 142 R HA 0.601 4.941 4.340 -0.000 0.000 0.292 142 R C -1.243 174.989 176.300 -0.114 0.000 0.969 142 R CA -0.801 55.398 56.100 0.165 0.000 0.887 142 R CB 2.030 32.411 30.300 0.135 0.000 1.180 142 R HN 0.524 nan 8.270 nan 0.000 0.450 143 L N 3.657 124.615 121.223 -0.441 0.000 2.287 143 L HA 0.484 4.824 4.340 -0.000 0.000 0.287 143 L C -1.432 174.978 176.870 -0.768 0.000 1.022 143 L CA -0.525 53.784 54.840 -0.885 0.000 0.814 143 L CB 0.478 41.884 42.059 -1.088 0.000 1.217 143 L HN 0.562 nan 8.230 nan 0.000 0.420 144 Y N 3.734 123.678 120.300 -0.593 0.000 2.568 144 Y HA 0.538 5.088 4.550 -0.001 0.000 0.327 144 Y C -0.589 174.886 175.900 -0.709 0.000 1.163 144 Y CA -0.382 57.446 58.100 -0.453 0.000 1.219 144 Y CB 1.579 39.958 38.460 -0.135 0.000 1.308 144 Y HN 0.366 nan 8.280 nan 0.000 0.503 145 F N 0.873 120.829 119.950 0.010 0.000 2.458 145 F HA 0.209 4.736 4.527 -0.000 0.000 0.336 145 F C 0.959 176.802 175.800 0.072 0.000 1.114 145 F CA -1.140 56.796 58.000 -0.107 0.000 0.987 145 F CB 1.158 39.951 39.000 -0.345 0.000 1.130 145 F HN 0.571 nan 8.300 nan 0.000 0.458 146 D N 0.243 120.824 120.400 0.301 0.000 2.263 146 D HA -0.202 4.437 4.640 -0.000 0.000 0.208 146 D C 0.860 177.290 176.300 0.216 0.000 0.971 146 D CA 1.151 55.288 54.000 0.229 0.000 0.867 146 D CB -0.508 40.409 40.800 0.195 0.000 0.929 146 D HN 0.586 nan 8.370 nan 0.000 0.492 147 D N -0.347 120.223 120.400 0.284 0.000 2.325 147 D HA -0.036 4.604 4.640 -0.000 0.000 0.225 147 D C 0.383 176.768 176.300 0.142 0.000 1.096 147 D CA 0.007 54.124 54.000 0.196 0.000 0.844 147 D CB -0.144 40.781 40.800 0.208 0.000 0.925 147 D HN 0.078 nan 8.370 nan 0.000 0.513 148 E N 0.128 120.420 120.200 0.155 0.000 2.869 148 E HA 0.326 4.675 4.350 -0.000 0.000 0.207 148 E C 1.273 177.931 176.600 0.096 0.000 0.986 148 E CA -0.237 56.234 56.400 0.119 0.000 1.131 148 E CB 0.808 30.604 29.700 0.161 0.000 1.098 148 E HN 0.287 nan 8.360 nan 0.000 0.459 149 A N 0.931 123.798 122.820 0.079 0.000 1.884 149 A HA -0.332 3.988 4.320 -0.000 0.000 0.219 149 A C 2.107 179.710 177.584 0.032 0.000 1.197 149 A CA 1.793 53.860 52.037 0.050 0.000 0.637 149 A CB -0.316 18.709 19.000 0.042 0.000 0.827 149 A HN 0.289 nan 8.150 nan 0.000 0.450 150 Q N -0.897 118.922 119.800 0.032 0.000 2.030 150 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 150 Q C 2.513 178.526 176.000 0.022 0.000 0.986 150 Q CA 1.704 57.520 55.803 0.021 0.000 0.843 150 Q CB -0.457 28.292 28.738 0.018 0.000 0.904 150 Q HN 0.704 nan 8.270 nan 0.000 0.420 151 A N 1.503 124.345 122.820 0.037 0.000 1.883 151 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 151 A C 1.794 179.401 177.584 0.037 0.000 1.186 151 A CA 1.786 53.852 52.037 0.048 0.000 0.624 151 A CB -0.713 18.334 19.000 0.078 0.000 0.822 151 A HN 0.321 nan 8.150 nan 0.000 0.444 152 N N 0.627 119.345 118.700 0.032 0.000 2.094 152 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 152 N C 1.841 177.303 175.510 -0.080 0.000 1.023 152 N CA 1.763 54.782 53.050 -0.052 0.000 0.857 152 N CB -0.708 37.745 38.487 -0.057 0.000 1.013 152 N HN 0.500 nan 8.380 nan 0.000 0.426 153 A N 1.029 123.826 122.820 -0.039 0.000 1.908 153 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 153 A C 1.930 179.494 177.584 -0.033 0.000 1.181 153 A CA 1.519 53.534 52.037 -0.036 0.000 0.627 153 A CB -0.290 18.700 19.000 -0.016 0.000 0.818 153 A HN 0.296 nan 8.150 nan 0.000 0.445 154 K N -1.383 119.005 120.400 -0.020 0.000 2.404 154 K HA 0.104 4.423 4.320 -0.000 0.000 0.194 154 K C 0.197 176.790 176.600 -0.012 0.000 1.023 154 K CA -0.212 56.068 56.287 -0.012 0.000 1.094 154 K CB -0.203 32.297 32.500 0.001 0.000 0.841 154 K HN 0.441 nan 8.250 nan 0.000 0.523 155 C N 3.715 122.999 119.300 -0.026 0.000 2.648 155 C HA 0.089 4.549 4.460 -0.000 0.000 0.406 155 C C -0.911 174.062 174.990 -0.029 0.000 1.406 155 C CA -1.849 57.161 59.018 -0.014 0.000 1.610 155 C CB 0.325 28.054 27.740 -0.019 0.000 2.451 155 C HN 0.326 nan 8.230 nan 0.000 0.608 156 P HA -0.103 nan 4.420 nan 0.000 0.219 156 P C 1.569 178.848 177.300 -0.035 0.000 1.146 156 P CA 1.367 64.454 63.100 -0.022 0.000 0.808 156 P CB 0.050 31.738 31.700 -0.019 0.000 0.779 157 V N -0.222 119.663 119.914 -0.047 0.000 2.302 157 V HA -0.155 3.964 4.120 -0.000 0.000 0.243 157 V C 2.581 178.665 176.094 -0.017 0.000 1.036 157 V CA 1.186 63.439 62.300 -0.079 0.000 1.020 157 V CB -1.241 30.479 31.823 -0.172 0.000 0.657 157 V HN -0.013 nan 8.190 nan 0.000 0.453 158 L N 0.959 122.152 121.223 -0.050 0.000 2.079 158 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 158 L C 2.127 178.972 176.870 -0.041 0.000 1.081 158 L CA 1.823 56.602 54.840 -0.103 0.000 0.752 158 L CB -1.155 40.668 42.059 -0.393 0.000 0.896 158 L HN 0.374 nan 8.230 nan 0.000 0.433 159 N N -0.782 117.894 118.700 -0.040 0.000 2.520 159 N HA -0.086 4.654 4.740 -0.000 0.000 0.185 159 N C 1.720 177.233 175.510 0.006 0.000 1.068 159 N CA 0.717 53.755 53.050 -0.021 0.000 0.911 159 N CB -0.047 38.426 38.487 -0.023 0.000 0.961 159 N HN 0.399 nan 8.380 nan 0.000 0.446 160 L N 0.500 121.740 121.223 0.028 0.000 2.418 160 L HA 0.142 4.482 4.340 -0.000 0.000 0.218 160 L C 0.577 177.490 176.870 0.071 0.000 1.125 160 L CA 0.208 55.079 54.840 0.051 0.000 0.835 160 L CB -0.007 42.089 42.059 0.063 0.000 0.953 160 L HN -0.011 nan 8.230 nan 0.000 0.454 161 I N 0.517 121.132 120.570 0.075 0.000 2.406 161 I HA -0.050 4.120 4.170 -0.000 0.000 0.293 161 I C 1.428 177.558 176.117 0.022 0.000 1.101 161 I CA 0.092 61.426 61.300 0.057 0.000 1.334 161 I CB 0.717 38.746 38.000 0.048 0.000 1.421 161 I HN 0.196 nan 8.210 nan 0.000 0.513 162 E N 3.961 124.173 120.200 0.020 0.000 2.065 162 E HA -0.216 4.133 4.350 -0.000 0.000 0.201 162 E C 0.437 177.037 176.600 -0.000 0.000 1.016 162 E CA 1.324 57.730 56.400 0.010 0.000 0.818 162 E CB 0.190 29.896 29.700 0.010 0.000 0.749 162 E HN 0.549 nan 8.360 nan 0.000 0.453 163 Q N -0.128 119.669 119.800 -0.006 0.000 2.322 163 Q HA 0.107 4.447 4.340 -0.000 0.000 0.256 163 Q C -1.902 174.087 176.000 -0.018 0.000 0.960 163 Q CA -1.791 54.005 55.803 -0.012 0.000 0.934 163 Q CB 1.174 29.902 28.738 -0.016 0.000 1.200 163 Q HN 0.050 nan 8.270 nan 0.000 0.435 164 P HA -0.225 nan 4.420 nan 0.000 0.217 164 P C 0.680 177.965 177.300 -0.025 0.000 1.151 164 P CA 1.514 64.601 63.100 -0.022 0.000 0.849 164 P CB 0.492 32.181 31.700 -0.018 0.000 0.787 165 Q N -0.939 118.847 119.800 -0.023 0.000 2.226 165 Q HA -0.092 4.247 4.340 -0.000 0.000 0.204 165 Q C 2.054 178.035 176.000 -0.032 0.000 0.975 165 Q CA 1.242 57.031 55.803 -0.024 0.000 0.866 165 Q CB -0.665 28.060 28.738 -0.023 0.000 0.915 165 Q HN 0.330 nan 8.270 nan 0.000 0.440 166 R N 0.180 120.657 120.500 -0.038 0.000 2.193 166 R HA 0.084 4.424 4.340 -0.000 0.000 0.213 166 R C 2.024 178.291 176.300 -0.054 0.000 1.055 166 R CA 0.581 56.648 56.100 -0.055 0.000 0.995 166 R CB -0.033 30.230 30.300 -0.062 0.000 0.893 166 R HN 0.245 nan 8.270 nan 0.000 0.459 167 R N 1.087 121.562 120.500 -0.041 0.000 2.075 167 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 167 R C 1.886 178.167 176.300 -0.031 0.000 1.126 167 R CA 1.188 57.261 56.100 -0.045 0.000 0.963 167 R CB -0.153 30.109 30.300 -0.062 0.000 0.858 167 R HN 0.318 nan 8.270 nan 0.000 0.435 168 E N 0.114 120.301 120.200 -0.022 0.000 2.219 168 E HA -0.203 4.146 4.350 -0.000 0.000 0.198 168 E C 1.891 178.509 176.600 0.030 0.000 0.998 168 E CA 1.730 58.132 56.400 0.002 0.000 0.818 168 E CB -0.164 29.534 29.700 -0.003 0.000 0.741 168 E HN 0.492 nan 8.360 nan 0.000 0.477 169 T N -1.076 113.484 114.554 0.010 0.000 3.007 169 T HA -0.061 4.288 4.350 -0.000 0.000 0.270 169 T C 1.645 176.431 174.700 0.144 0.000 1.107 169 T CA 0.587 62.697 62.100 0.016 0.000 1.118 169 T CB -0.073 68.750 68.868 -0.076 0.000 0.889 169 T HN 0.103 nan 8.240 nan 0.000 0.506 170 L N 0.213 121.538 121.223 0.170 0.000 2.607 170 L HA 0.460 4.799 4.340 -0.000 0.000 0.228 170 L C 0.246 177.262 176.870 0.244 0.000 1.123 170 L CA -0.098 54.922 54.840 0.300 0.000 0.890 170 L CB -0.021 42.181 42.059 0.238 0.000 1.103 170 L HN 0.292 nan 8.230 nan 0.000 0.468 171 I N 0.869 121.563 120.570 0.207 0.000 2.307 171 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 171 I C 0.666 176.904 176.117 0.201 0.000 1.021 171 I CA -0.360 61.022 61.300 0.138 0.000 1.224 171 I CB 1.340 39.396 38.000 0.094 0.000 1.376 171 I HN -0.043 nan 8.210 nan 0.000 0.470 172 A N 5.230 128.115 122.820 0.109 0.000 2.425 172 A HA 0.586 4.906 4.320 -0.000 0.000 0.249 172 A C 0.410 178.175 177.584 0.303 0.000 1.084 172 A CA -0.442 51.731 52.037 0.225 0.000 0.781 172 A CB 0.211 19.238 19.000 0.045 0.000 1.019 172 A HN 0.732 nan 8.150 nan 0.000 0.490 173 K N 2.576 123.151 120.400 0.291 0.000 2.262 173 K HA 0.431 4.751 4.320 -0.000 0.000 0.282 173 K C 0.207 176.921 176.600 0.191 0.000 1.066 173 K CA -0.510 55.910 56.287 0.222 0.000 0.901 173 K CB 0.369 32.947 32.500 0.130 0.000 1.089 173 K HN 0.910 nan 8.250 nan 0.000 0.476 174 R N 1.334 121.912 120.500 0.130 0.000 2.537 174 R HA 0.383 4.723 4.340 -0.000 0.000 0.280 174 R C 0.071 176.275 176.300 -0.160 0.000 1.058 174 R CA 0.691 56.638 56.100 -0.255 0.000 1.057 174 R CB -0.286 29.870 30.300 -0.241 0.000 0.973 174 R HN 1.017 nan 8.270 nan 0.000 0.438 175 C N 0.579 119.744 119.300 -0.225 0.000 3.293 175 C HA 0.627 5.087 4.460 -0.000 0.000 0.362 175 C C -1.129 173.783 174.990 -0.129 0.000 1.539 175 C CA -1.052 57.893 59.018 -0.122 0.000 1.201 175 C CB 1.463 29.164 27.740 -0.066 0.000 1.770 175 C HN 0.881 nan 8.230 nan 0.000 0.440 176 E N -0.133 120.021 120.200 -0.076 0.000 2.234 176 E HA 0.723 5.073 4.350 -0.000 0.000 0.266 176 E C -1.642 174.936 176.600 -0.037 0.000 0.877 176 E CA -0.430 55.936 56.400 -0.057 0.000 0.758 176 E CB 2.143 31.815 29.700 -0.046 0.000 1.170 176 E HN 0.642 nan 8.360 nan 0.000 0.415 177 V N 4.678 124.577 119.914 -0.025 0.000 2.443 177 V HA 0.199 4.319 4.120 -0.000 0.000 0.293 177 V C -0.280 175.816 176.094 0.003 0.000 1.021 177 V CA -0.649 61.644 62.300 -0.012 0.000 0.848 177 V CB 1.677 33.492 31.823 -0.015 0.000 0.998 177 V HN 0.940 nan 8.190 nan 0.000 0.424 178 D N 4.284 124.687 120.400 0.005 0.000 2.751 178 D HA -0.214 4.425 4.640 -0.000 0.000 0.233 178 D C 1.318 177.623 176.300 0.008 0.000 1.149 178 D CA 1.456 55.463 54.000 0.010 0.000 0.682 178 D CB -0.627 40.186 40.800 0.021 0.000 1.068 178 D HN 1.429 nan 8.370 nan 0.000 0.429 179 G N 0.368 109.167 108.800 -0.001 0.000 2.155 179 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.257 179 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.257 179 G C 0.260 175.158 174.900 -0.003 0.000 0.983 179 G CA 0.980 46.077 45.100 -0.004 0.000 0.676 179 G HN 0.571 nan 8.290 nan 0.000 0.528 180 K N 0.675 121.076 120.400 0.002 0.000 2.164 180 K HA 0.550 4.870 4.320 -0.000 0.000 0.258 180 K C 0.275 176.868 176.600 -0.012 0.000 0.951 180 K CA -0.382 55.911 56.287 0.011 0.000 0.844 180 K CB 0.776 33.300 32.500 0.041 0.000 1.099 180 K HN 0.027 nan 8.250 nan 0.000 0.435 181 T N 2.020 116.565 114.554 -0.016 0.000 2.888 181 T HA 0.346 4.696 4.350 -0.000 0.000 0.301 181 T C -0.395 174.270 174.700 -0.059 0.000 1.001 181 T CA -0.181 61.876 62.100 -0.073 0.000 1.147 181 T CB 0.919 69.749 68.868 -0.063 0.000 0.931 181 T HN 0.642 nan 8.240 nan 0.000 0.541 182 A N 2.921 125.648 122.820 -0.156 0.000 2.556 182 A HA 0.779 5.099 4.320 -0.000 0.000 0.294 182 A C -1.949 175.492 177.584 -0.238 0.000 1.091 182 A CA -0.912 51.078 52.037 -0.079 0.000 0.704 182 A CB 1.351 20.328 19.000 -0.039 0.000 1.300 182 A HN 0.728 nan 8.150 nan 0.000 0.406 183 Y N -0.182 120.173 120.300 0.092 0.000 2.406 183 Y HA 0.666 5.216 4.550 -0.000 0.000 0.340 183 Y C 0.215 176.159 175.900 0.073 0.000 0.975 183 Y CA -0.503 57.673 58.100 0.126 0.000 1.056 183 Y CB 2.042 40.636 38.460 0.224 0.000 1.210 183 Y HN 0.798 nan 8.280 nan 0.000 0.448 184 R N 3.055 123.682 120.500 0.212 0.000 2.294 184 R HA 0.588 4.928 4.340 -0.000 0.000 0.319 184 R C -2.017 174.432 176.300 0.249 0.000 0.984 184 R CA -0.474 55.694 56.100 0.113 0.000 0.861 184 R CB 0.605 30.928 30.300 0.039 0.000 1.104 184 R HN 0.630 nan 8.270 nan 0.000 0.451 185 F N 4.685 124.651 119.950 0.027 0.000 2.771 185 F HA 0.357 4.883 4.527 -0.001 0.000 0.365 185 F C -1.343 174.567 175.800 0.184 0.000 1.169 185 F CA -1.080 56.999 58.000 0.132 0.000 1.093 185 F CB 0.967 40.101 39.000 0.224 0.000 1.363 185 F HN 0.537 nan 8.300 nan 0.000 0.496 186 D N 5.907 126.172 120.400 -0.224 0.000 2.210 186 D HA 0.415 5.055 4.640 -0.000 0.000 0.249 186 D C -0.024 176.046 176.300 -0.383 0.000 1.062 186 D CA 0.196 54.109 54.000 -0.145 0.000 0.891 186 D CB 2.191 43.028 40.800 0.061 0.000 1.186 186 D HN 0.404 nan 8.370 nan 0.000 0.432 187 I N 2.057 122.534 120.570 -0.154 0.000 2.354 187 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 187 I C 0.372 176.554 176.117 0.108 0.000 0.989 187 I CA -0.676 60.560 61.300 -0.107 0.000 1.188 187 I CB 1.140 39.168 38.000 0.046 0.000 1.342 187 I HN -0.042 nan 8.210 nan 0.000 0.457 188 R N 6.687 127.226 120.500 0.066 0.000 2.247 188 R HA 0.416 4.756 4.340 -0.000 0.000 0.329 188 R C 0.692 177.104 176.300 0.187 0.000 1.014 188 R CA -0.448 55.723 56.100 0.119 0.000 0.907 188 R CB 1.261 31.572 30.300 0.018 0.000 1.146 188 R HN 0.693 nan 8.270 nan 0.000 0.499 189 I N 0.635 121.349 120.570 0.240 0.000 2.226 189 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 189 I C 1.118 177.366 176.117 0.219 0.000 1.100 189 I CA 1.536 63.001 61.300 0.274 0.000 1.374 189 I CB 0.027 38.086 38.000 0.099 0.000 1.057 189 I HN 0.503 nan 8.210 nan 0.000 0.413 190 Q N -0.489 119.384 119.800 0.122 0.000 2.418 190 Q HA 0.464 4.804 4.340 -0.000 0.000 0.282 190 Q C -0.304 175.715 176.000 0.031 0.000 1.044 190 Q CA 0.096 55.942 55.803 0.072 0.000 0.813 190 Q CB 2.293 31.056 28.738 0.040 0.000 1.428 190 Q HN 0.310 nan 8.270 nan 0.000 0.402 191 G N 2.118 110.927 108.800 0.014 0.000 2.499 191 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.232 191 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.232 191 G C -0.679 174.207 174.900 -0.023 0.000 1.251 191 G CA -0.039 45.054 45.100 -0.010 0.000 0.917 191 G HN 0.706 nan 8.290 nan 0.000 0.580 192 E N 1.636 121.813 120.200 -0.038 0.000 2.493 192 E HA 0.369 4.719 4.350 -0.000 0.000 0.255 192 E C 1.371 177.935 176.600 -0.060 0.000 0.999 192 E CA 1.192 57.563 56.400 -0.049 0.000 0.934 192 E CB -0.439 29.228 29.700 -0.056 0.000 0.940 192 E HN 2.338 nan 8.360 nan 0.000 0.473 193 G N 4.084 112.849 108.800 -0.058 0.000 2.198 193 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 193 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 193 G C 0.104 174.960 174.900 -0.074 0.000 1.025 193 G CA 0.563 45.623 45.100 -0.067 0.000 0.769 193 G HN 0.688 nan 8.290 nan 0.000 0.507 194 E N 0.870 121.033 120.200 -0.061 0.000 2.480 194 E HA 0.263 4.613 4.350 -0.000 0.000 0.258 194 E C 0.678 177.178 176.600 -0.166 0.000 0.984 194 E CA 0.264 56.629 56.400 -0.059 0.000 0.930 194 E CB 0.233 29.925 29.700 -0.012 0.000 0.936 194 E HN 0.228 nan 8.360 nan 0.000 0.466 195 T N 3.419 117.810 114.554 -0.273 0.000 2.916 195 T HA 0.045 4.395 4.350 -0.000 0.000 0.303 195 T C -0.037 174.159 174.700 -0.840 0.000 1.025 195 T CA -0.597 61.200 62.100 -0.506 0.000 1.142 195 T CB 0.820 69.306 68.868 -0.636 0.000 0.947 195 T HN 0.276 nan 8.240 nan 0.000 0.544 196 V N 4.555 124.096 119.914 -0.622 0.000 2.599 196 V HA 0.165 4.285 4.120 -0.000 0.000 0.300 196 V C -0.219 175.315 176.094 -0.934 0.000 1.034 196 V CA 0.459 62.373 62.300 -0.643 0.000 1.115 196 V CB -0.519 31.005 31.823 -0.498 0.000 0.934 196 V HN 0.628 nan 8.190 nan 0.000 0.485 197 F N 4.518 124.248 119.950 -0.366 0.000 2.532 197 F HA 0.705 5.232 4.527 -0.000 0.000 0.321 197 F C -0.265 175.368 175.800 -0.278 0.000 1.089 197 F CA -0.809 57.030 58.000 -0.269 0.000 0.926 197 F CB 1.437 40.368 39.000 -0.114 0.000 1.168 197 F HN 0.233 nan 8.300 nan 0.000 0.459 198 F N 0.568 120.717 119.950 0.331 0.000 2.483 198 F HA 0.477 5.004 4.527 -0.001 0.000 0.329 198 F C -0.257 175.661 175.800 0.197 0.000 1.064 198 F CA -1.022 57.144 58.000 0.276 0.000 0.986 198 F CB 1.394 40.615 39.000 0.369 0.000 1.218 198 F HN 0.300 nan 8.300 nan 0.000 0.484 199 D N 1.302 121.921 120.400 0.366 0.000 2.505 199 D HA 0.609 5.249 4.640 -0.000 0.000 0.249 199 D C -1.175 175.225 176.300 0.168 0.000 1.082 199 D CA -0.173 53.887 54.000 0.101 0.000 0.839 199 D CB 1.088 41.928 40.800 0.068 0.000 1.317 199 D HN 0.285 nan 8.370 nan 0.000 0.497 200 F N 0.000 119.959 119.950 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 57.974 58.000 -0.043 0.000 1.383 200 F CB 0.000 38.937 39.000 -0.105 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574