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 3pcc_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 1.193 121.764 120.570 0.002 0.000 2.395 2 I HA 0.299 4.469 4.170 -0.001 0.000 0.289 2 I C 0.199 176.317 176.117 0.002 0.000 1.023 2 I CA -0.030 61.272 61.300 0.002 0.000 1.350 2 I CB 0.483 38.484 38.000 0.002 0.000 1.409 2 I HN 0.266 nan 8.210 nan 0.000 0.507 3 E N 5.341 125.542 120.200 0.002 0.000 2.210 3 E HA 0.479 4.829 4.350 -0.001 0.000 0.266 3 E C -0.635 175.966 176.600 0.002 0.000 0.883 3 E CA -0.857 55.544 56.400 0.002 0.000 0.761 3 E CB 2.761 32.461 29.700 0.001 0.000 1.156 3 E HN 0.216 nan 8.360 nan 0.000 0.412 4 L N 1.357 122.581 121.223 0.002 0.000 2.635 4 L HA 0.434 4.774 4.340 -0.001 0.000 0.250 4 L C 0.428 177.299 176.870 0.001 0.000 1.117 4 L CA -0.762 54.079 54.840 0.002 0.000 0.834 4 L CB 0.196 42.257 42.059 0.003 0.000 1.544 4 L HN 0.450 nan 8.230 nan 0.000 0.511 5 L N 1.788 123.011 121.223 0.001 0.000 2.461 5 L HA 0.195 4.535 4.340 -0.001 0.000 0.272 5 L C -1.808 175.063 176.870 0.002 0.000 1.197 5 L CA -1.559 53.282 54.840 0.001 0.000 0.836 5 L CB -0.113 41.946 42.059 0.001 0.000 1.105 5 L HN 0.471 nan 8.230 nan 0.000 0.477 6 P HA 0.130 nan 4.420 nan 0.000 0.278 6 P C -0.628 176.674 177.300 0.003 0.000 1.238 6 P CA -0.521 62.580 63.100 0.002 0.000 0.794 6 P CB 0.656 32.356 31.700 0.001 0.000 0.955 7 E N 0.836 121.039 120.200 0.005 0.000 2.383 7 E HA 0.090 4.440 4.350 -0.001 0.000 0.264 7 E C -0.453 176.152 176.600 0.008 0.000 1.050 7 E CA -0.297 56.108 56.400 0.008 0.000 0.896 7 E CB 0.407 30.114 29.700 0.012 0.000 0.982 7 E HN 0.344 nan 8.360 nan 0.000 0.424 8 T N 5.966 120.526 114.554 0.010 0.000 2.908 8 T HA 0.098 4.447 4.350 -0.001 0.000 0.301 8 T C -2.151 172.559 174.700 0.015 0.000 1.019 8 T CA -0.913 61.193 62.100 0.010 0.000 1.152 8 T CB 0.372 69.246 68.868 0.009 0.000 0.966 8 T HN 0.407 nan 8.240 nan 0.000 0.540 9 P HA 0.233 nan 4.420 nan 0.000 0.275 9 P C -0.179 177.134 177.300 0.023 0.000 1.227 9 P CA -0.482 62.625 63.100 0.012 0.000 0.781 9 P CB 0.633 32.335 31.700 0.005 0.000 0.906 10 S N 1.941 117.659 115.700 0.031 0.000 2.603 10 S HA 0.226 4.696 4.470 -0.001 0.000 0.268 10 S C -0.410 174.212 174.600 0.037 0.000 1.317 10 S CA -0.286 57.947 58.200 0.054 0.000 1.012 10 S CB -0.043 63.201 63.200 0.074 0.000 0.926 10 S HN 0.358 nan 8.310 nan 0.000 0.539 11 Q N 1.106 120.935 119.800 0.048 0.000 2.416 11 Q HA 0.253 4.593 4.340 -0.001 0.000 0.281 11 Q C -0.534 175.494 176.000 0.046 0.000 1.067 11 Q CA -0.632 55.188 55.803 0.028 0.000 0.809 11 Q CB 1.627 30.373 28.738 0.012 0.000 1.418 11 Q HN 0.816 nan 8.270 nan 0.000 0.411 12 T N -0.029 114.542 114.554 0.027 0.000 2.939 12 T HA 0.116 4.465 4.350 -0.001 0.000 0.319 12 T C 1.209 175.926 174.700 0.028 0.000 1.082 12 T CA 0.831 62.952 62.100 0.035 0.000 1.133 12 T CB 0.499 69.368 68.868 0.001 0.000 1.019 12 T HN 0.639 nan 8.240 nan 0.000 0.548 13 A N 3.637 126.489 122.820 0.054 0.000 2.015 13 A HA 0.456 4.775 4.320 -0.001 0.000 0.219 13 A C 1.509 179.050 177.584 -0.071 0.000 1.163 13 A CA 1.135 53.164 52.037 -0.013 0.000 0.646 13 A CB -1.423 17.577 19.000 0.001 0.000 0.806 13 A HN 2.064 nan 8.150 nan 0.000 0.448 14 G N -1.582 107.175 108.800 -0.072 0.000 2.795 14 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.664 14 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.664 14 G C -1.314 173.448 174.900 -0.229 0.000 1.381 14 G CA -0.162 44.853 45.100 -0.142 0.000 0.853 14 G HN 0.204 nan 8.290 nan 0.000 0.545 15 P HA 0.011 nan 4.420 nan 0.000 0.225 15 P C 0.684 177.638 177.300 -0.578 0.000 1.156 15 P CA 1.434 64.202 63.100 -0.554 0.000 0.787 15 P CB 0.006 31.229 31.700 -0.794 0.000 0.802 16 Y N -1.048 119.190 120.300 -0.104 0.000 2.583 16 Y HA 0.170 4.719 4.550 -0.001 0.000 0.294 16 Y C 2.167 177.986 175.900 -0.136 0.000 1.170 16 Y CA -0.990 57.054 58.100 -0.093 0.000 1.265 16 Y CB -1.179 37.245 38.460 -0.061 0.000 1.119 16 Y HN -0.228 nan 8.280 nan 0.000 0.522 17 V N 0.047 119.860 119.914 -0.167 0.000 2.453 17 V HA -0.354 3.766 4.120 -0.001 0.000 0.252 17 V C 1.847 177.808 176.094 -0.222 0.000 1.068 17 V CA 2.321 64.464 62.300 -0.262 0.000 1.070 17 V CB -0.272 31.336 31.823 -0.358 0.000 0.664 17 V HN 0.600 nan 8.190 nan 0.000 0.461 18 H N 0.164 119.264 119.070 0.050 0.000 2.387 18 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 18 H C 2.303 177.634 175.328 0.005 0.000 1.090 18 H CA 1.963 58.048 56.048 0.060 0.000 1.332 18 H CB -0.253 29.630 29.762 0.201 0.000 1.386 18 H HN 0.634 nan 8.280 nan 0.000 0.516 19 I N -0.817 119.826 120.570 0.122 0.000 2.361 19 I HA -0.093 4.077 4.170 -0.001 0.000 0.251 19 I C 2.210 178.321 176.117 -0.010 0.000 1.133 19 I CA 1.939 63.269 61.300 0.050 0.000 1.413 19 I CB -0.317 37.706 38.000 0.038 0.000 1.073 19 I HN 0.211 nan 8.210 nan 0.000 0.424 20 G N 1.311 110.081 108.800 -0.049 0.000 2.510 20 G HA2 0.196 4.156 3.960 -0.001 0.000 0.212 20 G HA3 0.196 4.156 3.960 -0.001 0.000 0.212 20 G C 1.466 176.299 174.900 -0.112 0.000 1.151 20 G CA 0.150 45.198 45.100 -0.087 0.000 0.817 20 G HN 0.418 nan 8.290 nan 0.000 0.534 21 L N -0.267 120.858 121.223 -0.165 0.000 2.966 21 L HA 0.523 4.862 4.340 -0.001 0.000 0.262 21 L C 0.802 177.695 176.870 0.039 0.000 1.165 21 L CA 0.131 54.873 54.840 -0.164 0.000 0.978 21 L CB 1.000 42.686 42.059 -0.622 0.000 1.337 21 L HN 0.192 nan 8.230 nan 0.000 0.563 22 A N -0.218 122.623 122.820 0.035 0.000 3.474 22 A HA 0.393 4.713 4.320 -0.001 0.000 0.251 22 A C 0.515 177.999 177.584 -0.165 0.000 1.062 22 A CA -0.328 51.674 52.037 -0.058 0.000 0.945 22 A CB 0.070 19.195 19.000 0.209 0.000 1.296 22 A HN 0.063 nan 8.150 nan 0.000 0.592 23 L N 0.362 121.481 121.223 -0.173 0.000 1.963 23 L HA -0.247 4.093 4.340 -0.001 0.000 0.220 23 L C 2.418 179.188 176.870 -0.167 0.000 1.076 23 L CA 2.665 57.427 54.840 -0.130 0.000 0.772 23 L CB -0.699 41.298 42.059 -0.102 0.000 0.892 23 L HN 0.766 nan 8.230 nan 0.000 0.435 24 E N -0.913 119.113 120.200 -0.290 0.000 2.055 24 E HA -0.356 3.994 4.350 -0.001 0.000 0.209 24 E C 2.204 178.671 176.600 -0.222 0.000 1.036 24 E CA 1.588 57.827 56.400 -0.269 0.000 0.849 24 E CB -0.290 29.156 29.700 -0.423 0.000 0.767 24 E HN 0.504 nan 8.360 nan 0.000 0.461 25 A N 1.044 123.665 122.820 -0.332 0.000 1.903 25 A HA -0.253 4.067 4.320 -0.001 0.000 0.219 25 A C 2.350 179.854 177.584 -0.134 0.000 1.191 25 A CA 2.319 54.160 52.037 -0.326 0.000 0.638 25 A CB -0.967 17.718 19.000 -0.526 0.000 0.823 25 A HN 0.405 nan 8.150 nan 0.000 0.451 26 A N -1.532 121.308 122.820 0.034 0.000 2.225 26 A HA 0.327 4.647 4.320 -0.001 0.000 0.215 26 A C 1.863 179.528 177.584 0.135 0.000 1.164 26 A CA 1.439 53.611 52.037 0.224 0.000 0.710 26 A CB -1.359 17.750 19.000 0.183 0.000 0.780 26 A HN 2.196 nan 8.150 nan 0.000 0.473 27 G N -0.622 108.199 108.800 0.035 0.000 2.298 27 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.287 27 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.287 27 G C -0.404 174.501 174.900 0.008 0.000 1.075 27 G CA 0.286 45.397 45.100 0.018 0.000 0.960 27 G HN 0.521 nan 8.290 nan 0.000 0.502 28 N N 0.086 118.777 118.700 -0.014 0.000 2.328 28 N HA 0.665 5.404 4.740 -0.001 0.000 0.299 28 N C -2.343 173.146 175.510 -0.035 0.000 1.179 28 N CA -1.645 51.395 53.050 -0.018 0.000 0.793 28 N CB 1.925 40.404 38.487 -0.014 0.000 1.366 28 N HN 0.108 nan 8.380 nan 0.000 0.493 29 P HA 0.051 nan 4.420 nan 0.000 0.268 29 P C -0.140 177.136 177.300 -0.040 0.000 1.205 29 P CA 0.013 63.094 63.100 -0.031 0.000 0.771 29 P CB 0.167 31.854 31.700 -0.022 0.000 0.858 30 T N 0.817 115.344 114.554 -0.045 0.000 2.897 30 T HA 0.564 4.914 4.350 -0.001 0.000 0.278 30 T C 0.418 175.102 174.700 -0.027 0.000 0.981 30 T CA -0.857 61.213 62.100 -0.050 0.000 0.973 30 T CB 1.246 70.071 68.868 -0.072 0.000 1.092 30 T HN 0.289 nan 8.240 nan 0.000 0.543 31 R N 0.045 120.534 120.500 -0.018 0.000 2.608 31 R HA 0.366 4.705 4.340 -0.001 0.000 0.255 31 R C 1.028 177.333 176.300 0.009 0.000 1.086 31 R CA -0.854 55.244 56.100 -0.003 0.000 1.125 31 R CB 0.385 30.686 30.300 0.002 0.000 1.193 31 R HN 0.652 nan 8.270 nan 0.000 0.553 32 D N 1.113 121.522 120.400 0.016 0.000 2.126 32 D HA -0.186 4.454 4.640 -0.001 0.000 0.190 32 D C -0.093 176.232 176.300 0.041 0.000 1.001 32 D CA 1.809 55.824 54.000 0.025 0.000 0.841 32 D CB 0.264 41.079 40.800 0.025 0.000 0.949 32 D HN 0.394 nan 8.370 nan 0.000 0.446 33 Q N 0.437 120.269 119.800 0.053 0.000 2.330 33 Q HA 0.345 4.684 4.340 -0.001 0.000 0.269 33 Q C -0.707 175.351 176.000 0.096 0.000 1.022 33 Q CA -0.539 55.317 55.803 0.087 0.000 0.796 33 Q CB 2.352 31.154 28.738 0.105 0.000 1.271 33 Q HN -0.037 nan 8.270 nan 0.000 0.450 34 E N 2.182 122.456 120.200 0.124 0.000 2.288 34 E HA 0.451 4.800 4.350 -0.001 0.000 0.268 34 E C -0.739 176.006 176.600 0.241 0.000 0.885 34 E CA -0.804 55.676 56.400 0.134 0.000 0.767 34 E CB 2.288 32.029 29.700 0.068 0.000 1.220 34 E HN 0.532 nan 8.360 nan 0.000 0.427 35 I N 2.233 122.951 120.570 0.247 0.000 2.301 35 I HA 0.271 4.441 4.170 -0.001 0.000 0.292 35 I C 0.251 176.646 176.117 0.464 0.000 1.046 35 I CA -0.223 61.261 61.300 0.306 0.000 1.282 35 I CB 0.709 38.800 38.000 0.151 0.000 1.409 35 I HN 0.250 nan 8.210 nan 0.000 0.484 36 W N 5.795 127.176 121.300 0.135 0.000 3.698 36 W HA 0.184 4.843 4.660 -0.001 0.000 0.348 36 W C 0.374 176.927 176.519 0.057 0.000 1.157 36 W CA -0.603 56.794 57.345 0.086 0.000 0.951 36 W CB 1.309 30.823 29.460 0.090 0.000 1.671 36 W HN 0.530 nan 8.180 nan 0.000 0.615 37 N N 1.731 120.027 118.700 -0.673 0.000 2.421 37 N HA 0.014 4.754 4.740 -0.001 0.000 0.201 37 N C -0.365 175.086 175.510 -0.099 0.000 1.198 37 N CA 0.224 52.959 53.050 -0.525 0.000 0.838 37 N CB -0.154 37.831 38.487 -0.836 0.000 1.011 37 N HN 0.148 nan 8.380 nan 0.000 0.463 38 R N 0.244 120.751 120.500 0.012 0.000 2.335 38 R HA 0.328 4.667 4.340 -0.001 0.000 0.302 38 R C 0.260 176.570 176.300 0.017 0.000 1.147 38 R CA -0.421 55.728 56.100 0.082 0.000 1.111 38 R CB 0.307 30.658 30.300 0.085 0.000 1.122 38 R HN 0.005 nan 8.270 nan 0.000 0.557 39 L N 1.169 122.371 121.223 -0.035 0.000 2.217 39 L HA 0.244 4.584 4.340 -0.001 0.000 0.211 39 L C 0.757 177.520 176.870 -0.179 0.000 1.107 39 L CA 1.054 55.769 54.840 -0.208 0.000 0.783 39 L CB -0.132 41.728 42.059 -0.331 0.000 0.919 39 L HN 0.478 nan 8.230 nan 0.000 0.442 40 A N -0.842 122.009 122.820 0.051 0.000 2.355 40 A HA 0.572 4.891 4.320 -0.001 0.000 0.317 40 A C -0.232 177.424 177.584 0.120 0.000 1.094 40 A CA -0.683 51.447 52.037 0.154 0.000 0.764 40 A CB 0.845 19.928 19.000 0.138 0.000 1.230 40 A HN 0.021 nan 8.150 nan 0.000 0.448 41 K N 2.336 122.815 120.400 0.132 0.000 2.154 41 K HA 0.297 4.616 4.320 -0.001 0.000 0.264 41 K C -1.791 174.939 176.600 0.218 0.000 1.008 41 K CA -1.735 54.627 56.287 0.124 0.000 0.937 41 K CB 0.848 33.397 32.500 0.082 0.000 1.002 41 K HN 0.301 nan 8.250 nan 0.000 0.469 42 P HA -0.248 nan 4.420 nan 0.000 0.218 42 P C 0.164 177.515 177.300 0.085 0.000 1.152 42 P CA 1.508 64.677 63.100 0.116 0.000 0.857 42 P CB 0.091 31.809 31.700 0.030 0.000 0.787 43 D N -1.846 118.612 120.400 0.096 0.000 2.370 43 D HA 0.139 4.779 4.640 -0.001 0.000 0.230 43 D C 0.212 176.579 176.300 0.113 0.000 1.143 43 D CA -0.208 53.833 54.000 0.068 0.000 0.834 43 D CB -0.185 40.636 40.800 0.035 0.000 0.944 43 D HN 0.032 nan 8.370 nan 0.000 0.504 44 A N 1.916 124.865 122.820 0.216 0.000 2.327 44 A HA 0.500 4.819 4.320 -0.001 0.000 0.283 44 A C -2.282 175.403 177.584 0.168 0.000 1.127 44 A CA -1.235 50.893 52.037 0.151 0.000 0.810 44 A CB 0.400 19.474 19.000 0.123 0.000 1.066 44 A HN 0.043 nan 8.150 nan 0.000 0.492 45 P HA 0.454 nan 4.420 nan 0.000 0.269 45 P C 0.543 177.805 177.300 -0.064 0.000 1.215 45 P CA 1.233 64.325 63.100 -0.012 0.000 0.780 45 P CB 0.644 32.305 31.700 -0.066 0.000 0.898 46 G N 0.496 109.273 108.800 -0.038 0.000 2.592 46 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.684 46 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.684 46 G C -1.141 173.784 174.900 0.041 0.000 1.291 46 G CA -0.744 44.309 45.100 -0.077 0.000 0.891 46 G HN 0.691 nan 8.290 nan 0.000 0.544 47 E N 0.391 120.583 120.200 -0.013 0.000 2.152 47 E HA 0.281 4.631 4.350 -0.001 0.000 0.285 47 E C 0.188 176.838 176.600 0.084 0.000 1.043 47 E CA -0.470 55.961 56.400 0.051 0.000 0.839 47 E CB 0.041 29.729 29.700 -0.021 0.000 1.069 47 E HN 0.494 nan 8.360 nan 0.000 0.399 48 H N 5.465 124.529 119.070 -0.011 0.000 2.848 48 H HA 0.227 4.782 4.556 -0.000 0.000 0.317 48 H C 0.370 175.731 175.328 0.055 0.000 1.046 48 H CA -0.086 55.980 56.048 0.030 0.000 1.470 48 H CB 0.490 30.277 29.762 0.042 0.000 1.483 48 H HN 0.470 nan 8.280 nan 0.000 0.548 49 I N 0.694 121.357 120.570 0.155 0.000 3.074 49 I HA 0.446 4.616 4.170 -0.001 0.000 0.310 49 I C -1.532 174.683 176.117 0.163 0.000 1.153 49 I CA -1.439 59.964 61.300 0.172 0.000 0.993 49 I CB 2.379 40.525 38.000 0.243 0.000 1.237 49 I HN 0.276 nan 8.210 nan 0.000 0.443 50 L N 4.215 125.527 121.223 0.148 0.000 2.341 50 L HA 0.687 5.027 4.340 -0.001 0.000 0.278 50 L C -1.613 175.323 176.870 0.110 0.000 1.005 50 L CA -0.297 54.582 54.840 0.066 0.000 0.818 50 L CB 1.646 43.721 42.059 0.027 0.000 1.259 50 L HN 0.641 nan 8.230 nan 0.000 0.418 51 L N 6.500 127.759 121.223 0.060 0.000 2.329 51 L HA 0.711 5.051 4.340 -0.001 0.000 0.279 51 L C -0.862 175.924 176.870 -0.141 0.000 1.014 51 L CA -0.844 54.065 54.840 0.115 0.000 0.814 51 L CB 1.790 44.020 42.059 0.285 0.000 1.257 51 L HN 0.612 nan 8.230 nan 0.000 0.424 52 L N 0.632 121.624 121.223 -0.385 0.000 2.622 52 L HA 1.045 5.385 4.340 -0.001 0.000 0.258 52 L C -0.792 175.464 176.870 -1.023 0.000 0.996 52 L CA -0.269 54.063 54.840 -0.846 0.000 0.858 52 L CB 1.433 43.223 42.059 -0.449 0.000 1.449 52 L HN 0.669 nan 8.230 nan 0.000 0.411 53 G N 0.798 108.751 108.800 -1.412 0.000 2.451 53 G HA2 0.496 4.456 3.960 -0.001 0.000 0.292 53 G HA3 0.496 4.456 3.960 -0.001 0.000 0.292 53 G C -2.111 172.413 174.900 -0.626 0.000 1.427 53 G CA -0.566 44.044 45.100 -0.815 0.000 0.792 53 G HN 0.786 nan 8.290 nan 0.000 0.498 54 Q N -1.378 118.305 119.800 -0.196 0.000 2.416 54 Q HA 0.742 5.082 4.340 -0.001 0.000 0.279 54 Q C -1.136 174.845 176.000 -0.032 0.000 1.101 54 Q CA -1.055 54.674 55.803 -0.124 0.000 0.830 54 Q CB 3.194 31.810 28.738 -0.204 0.000 1.402 54 Q HN 0.400 nan 8.270 nan 0.000 0.445 55 V N 1.385 121.207 119.914 -0.152 0.000 2.588 55 V HA 0.452 4.572 4.120 -0.001 0.000 0.304 55 V C -1.497 174.435 176.094 -0.269 0.000 1.042 55 V CA -0.789 61.486 62.300 -0.041 0.000 0.877 55 V CB 1.039 32.918 31.823 0.094 0.000 0.996 55 V HN 0.619 nan 8.190 nan 0.000 0.425 56 Y N 2.082 122.422 120.300 0.067 0.000 2.468 56 Y HA 0.583 5.132 4.550 -0.001 0.000 0.342 56 Y C 0.298 176.226 175.900 0.046 0.000 1.021 56 Y CA -1.029 57.101 58.100 0.049 0.000 1.079 56 Y CB 1.651 40.117 38.460 0.011 0.000 1.226 56 Y HN 0.851 nan 8.280 nan 0.000 0.460 57 D N -0.294 120.215 120.400 0.182 0.000 2.466 57 D HA 0.243 4.882 4.640 -0.001 0.000 0.262 57 D C 1.378 177.722 176.300 0.074 0.000 1.177 57 D CA -0.490 53.575 54.000 0.109 0.000 1.035 57 D CB 0.505 41.361 40.800 0.093 0.000 1.105 57 D HN 0.648 nan 8.370 nan 0.000 0.551 58 G N -1.024 107.798 108.800 0.037 0.000 2.535 58 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.218 58 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.218 58 G C 0.877 175.750 174.900 -0.046 0.000 1.122 58 G CA 0.159 45.263 45.100 0.005 0.000 0.769 58 G HN 0.461 nan 8.290 nan 0.000 0.549 59 N N 0.324 118.966 118.700 -0.095 0.000 2.280 59 N HA 0.113 4.853 4.740 -0.001 0.000 0.192 59 N C 1.572 176.803 175.510 -0.465 0.000 1.109 59 N CA 0.736 53.633 53.050 -0.255 0.000 0.855 59 N CB 0.511 38.845 38.487 -0.256 0.000 0.974 59 N HN 0.334 nan 8.380 nan 0.000 0.482 60 G N 0.861 109.529 108.800 -0.220 0.000 2.147 60 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.244 60 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.244 60 G C -0.452 174.490 174.900 0.070 0.000 1.005 60 G CA 0.085 45.128 45.100 -0.094 0.000 0.713 60 G HN 0.555 nan 8.290 nan 0.000 0.515 61 H N -1.045 118.160 119.070 0.226 0.000 2.463 61 H HA 0.597 5.152 4.556 -0.001 0.000 0.332 61 H C 0.914 176.308 175.328 0.110 0.000 1.127 61 H CA -1.177 54.972 56.048 0.169 0.000 1.238 61 H CB 1.275 31.091 29.762 0.091 0.000 1.478 61 H HN 0.167 nan 8.280 nan 0.000 0.499 62 L N 2.566 123.870 121.223 0.135 0.000 2.485 62 L HA 0.026 4.366 4.340 -0.001 0.000 0.275 62 L C -0.273 176.599 176.870 0.003 0.000 1.207 62 L CA -0.247 54.528 54.840 -0.107 0.000 0.855 62 L CB 0.467 42.465 42.059 -0.103 0.000 1.114 62 L HN 0.380 nan 8.230 nan 0.000 0.485 63 V N 5.109 125.008 119.914 -0.026 0.000 2.318 63 V HA 0.205 4.325 4.120 -0.001 0.000 0.271 63 V C 0.904 177.054 176.094 0.093 0.000 1.030 63 V CA -0.277 62.057 62.300 0.056 0.000 0.844 63 V CB 0.917 32.777 31.823 0.062 0.000 1.015 63 V HN 0.704 nan 8.190 nan 0.000 0.460 64 R N 2.132 122.714 120.500 0.137 0.000 2.334 64 R HA 0.109 4.449 4.340 -0.001 0.000 0.220 64 R C 0.115 176.640 176.300 0.374 0.000 0.917 64 R CA 0.283 56.515 56.100 0.220 0.000 1.073 64 R CB 0.174 30.611 30.300 0.228 0.000 1.056 64 R HN 0.840 nan 8.270 nan 0.000 0.506 65 D N -0.911 119.681 120.400 0.319 0.000 2.599 65 D HA -0.022 4.618 4.640 -0.001 0.000 0.249 65 D C 0.050 176.538 176.300 0.314 0.000 1.313 65 D CA -0.402 53.843 54.000 0.408 0.000 0.815 65 D CB 0.079 41.012 40.800 0.223 0.000 1.077 65 D HN -0.045 nan 8.370 nan 0.000 0.492 66 S N -0.038 115.841 115.700 0.298 0.000 2.585 66 S HA 0.488 4.958 4.470 -0.001 0.000 0.273 66 S C -0.352 174.484 174.600 0.393 0.000 1.339 66 S CA -0.768 57.595 58.200 0.272 0.000 1.028 66 S CB 0.723 64.039 63.200 0.193 0.000 0.906 66 S HN 0.240 nan 8.310 nan 0.000 0.528 67 F N 2.365 122.437 119.950 0.204 0.000 2.536 67 F HA 0.694 5.221 4.527 -0.001 0.000 0.322 67 F C -1.867 174.048 175.800 0.192 0.000 1.144 67 F CA -1.148 56.976 58.000 0.207 0.000 0.924 67 F CB 1.075 40.171 39.000 0.161 0.000 1.181 67 F HN 0.545 nan 8.300 nan 0.000 0.438 68 L N 5.157 125.955 121.223 -0.707 0.000 2.362 68 L HA 0.571 4.911 4.340 -0.001 0.000 0.271 68 L C -0.851 175.534 176.870 -0.808 0.000 1.002 68 L CA -0.543 53.928 54.840 -0.614 0.000 0.818 68 L CB 2.175 43.868 42.059 -0.610 0.000 1.298 68 L HN 0.537 nan 8.230 nan 0.000 0.420 69 E N 1.634 121.592 120.200 -0.404 0.000 2.210 69 E HA 0.674 5.023 4.350 -0.001 0.000 0.266 69 E C -1.280 175.222 176.600 -0.163 0.000 0.883 69 E CA -0.806 55.415 56.400 -0.298 0.000 0.761 69 E CB 2.985 32.726 29.700 0.069 0.000 1.156 69 E HN 0.425 nan 8.360 nan 0.000 0.412 70 V N 0.036 119.784 119.914 -0.278 0.000 2.769 70 V HA 0.657 4.777 4.120 -0.001 0.000 0.312 70 V C -1.092 175.124 176.094 0.202 0.000 1.061 70 V CA -0.808 61.457 62.300 -0.059 0.000 0.931 70 V CB 2.076 33.807 31.823 -0.154 0.000 1.010 70 V HN 0.808 nan 8.190 nan 0.000 0.433 71 W N 5.972 127.332 121.300 0.100 0.000 2.830 71 W HA 0.696 5.356 4.660 -0.000 0.000 0.335 71 W C -1.385 175.287 176.519 0.255 0.000 1.043 71 W CA -0.455 57.034 57.345 0.239 0.000 1.239 71 W CB 2.105 31.732 29.460 0.277 0.000 1.378 71 W HN 1.037 nan 8.180 nan 0.000 0.456 72 Q N 3.847 123.545 119.800 -0.170 0.000 2.482 72 Q HA 0.743 5.083 4.340 -0.001 0.000 0.286 72 Q C -1.520 174.095 176.000 -0.642 0.000 1.007 72 Q CA -0.947 54.688 55.803 -0.280 0.000 0.801 72 Q CB 1.888 30.546 28.738 -0.133 0.000 1.455 72 Q HN 0.384 nan 8.270 nan 0.000 0.398 73 A N 1.291 123.511 122.820 -1.001 0.000 2.313 73 A HA 0.459 4.779 4.320 -0.001 0.000 0.261 73 A C -0.277 177.000 177.584 -0.512 0.000 1.090 73 A CA 0.082 51.493 52.037 -1.044 0.000 0.807 73 A CB 0.067 18.435 19.000 -1.053 0.000 1.055 73 A HN 0.879 nan 8.150 nan 0.000 0.492 74 D N 0.017 120.124 120.400 -0.489 0.000 2.414 74 D HA 0.359 4.998 4.640 -0.001 0.000 0.259 74 D C 1.071 177.026 176.300 -0.574 0.000 1.269 74 D CA 0.210 53.739 54.000 -0.784 0.000 1.028 74 D CB 0.230 40.648 40.800 -0.637 0.000 1.093 74 D HN 0.453 nan 8.370 nan 0.000 0.545 75 A N -0.434 122.050 122.820 -0.560 0.000 2.121 75 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 75 A C 1.459 178.879 177.584 -0.273 0.000 1.154 75 A CA 0.866 52.682 52.037 -0.369 0.000 0.679 75 A CB -0.694 18.117 19.000 -0.314 0.000 0.795 75 A HN 0.516 nan 8.150 nan 0.000 0.458 76 N N -0.555 117.988 118.700 -0.261 0.000 2.398 76 N HA 0.155 4.894 4.740 -0.001 0.000 0.188 76 N C 1.056 176.453 175.510 -0.187 0.000 1.122 76 N CA 0.933 53.871 53.050 -0.186 0.000 0.866 76 N CB 0.284 38.685 38.487 -0.144 0.000 0.970 76 N HN 0.602 nan 8.380 nan 0.000 0.462 77 G N 0.804 109.450 108.800 -0.257 0.000 2.147 77 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.244 77 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.244 77 G C -0.239 174.501 174.900 -0.267 0.000 1.005 77 G CA -0.080 44.861 45.100 -0.264 0.000 0.713 77 G HN 0.395 nan 8.290 nan 0.000 0.515 78 E N -0.835 119.198 120.200 -0.278 0.000 2.183 78 E HA 0.579 4.929 4.350 -0.001 0.000 0.271 78 E C -0.730 175.706 176.600 -0.273 0.000 0.919 78 E CA -0.943 55.342 56.400 -0.191 0.000 0.781 78 E CB 0.949 30.596 29.700 -0.088 0.000 1.140 78 E HN 0.246 nan 8.360 nan 0.000 0.402 79 Y N 2.187 122.429 120.300 -0.096 0.000 2.383 79 Y HA 0.110 4.660 4.550 -0.000 0.000 0.344 79 Y C 0.097 175.987 175.900 -0.016 0.000 0.986 79 Y CA -0.427 57.575 58.100 -0.164 0.000 1.175 79 Y CB 0.940 39.328 38.460 -0.120 0.000 1.152 79 Y HN 0.224 nan 8.280 nan 0.000 0.511 80 Q N 4.145 124.014 119.800 0.115 0.000 2.503 80 Q HA 0.068 4.407 4.340 -0.001 0.000 0.227 80 Q C 0.345 176.523 176.000 0.296 0.000 1.109 80 Q CA -0.205 55.706 55.803 0.180 0.000 0.922 80 Q CB 0.780 29.625 28.738 0.177 0.000 1.249 80 Q HN 0.819 nan 8.270 nan 0.000 0.530 81 D N 0.355 120.970 120.400 0.359 0.000 2.289 81 D HA -0.055 4.585 4.640 -0.001 0.000 0.207 81 D C 0.228 176.696 176.300 0.281 0.000 0.966 81 D CA 0.070 54.331 54.000 0.435 0.000 0.868 81 D CB 0.289 41.316 40.800 0.380 0.000 0.943 81 D HN 0.269 nan 8.370 nan 0.000 0.514 82 A N 0.783 123.725 122.820 0.203 0.000 2.671 82 A HA 0.185 4.504 4.320 -0.001 0.000 0.306 82 A C -0.767 176.917 177.584 0.167 0.000 1.473 82 A CA -0.539 51.591 52.037 0.155 0.000 1.155 82 A CB -1.144 17.918 19.000 0.104 0.000 1.123 82 A HN 0.270 nan 8.150 nan 0.000 0.545 83 Y N 3.455 123.812 120.300 0.094 0.000 2.544 83 Y HA 0.257 4.806 4.550 -0.000 0.000 0.330 83 Y C 0.274 176.218 175.900 0.074 0.000 1.136 83 Y CA 1.022 59.180 58.100 0.096 0.000 1.417 83 Y CB 0.279 38.799 38.460 0.100 0.000 1.229 83 Y HN 0.724 nan 8.280 nan 0.000 0.532 84 N N 5.505 123.983 118.700 -0.369 0.000 2.493 84 N HA 0.113 4.852 4.740 -0.001 0.000 0.279 84 N C -0.381 174.953 175.510 -0.294 0.000 1.082 84 N CA -0.533 52.409 53.050 -0.180 0.000 0.963 84 N CB 1.075 39.530 38.487 -0.052 0.000 1.627 84 N HN 0.792 nan 8.380 nan 0.000 0.499 85 L N 1.861 122.995 121.223 -0.149 0.000 2.456 85 L HA 0.006 4.345 4.340 -0.001 0.000 0.224 85 L C 1.378 178.214 176.870 -0.056 0.000 1.148 85 L CA 0.986 55.772 54.840 -0.089 0.000 0.825 85 L CB 0.041 42.117 42.059 0.029 0.000 0.937 85 L HN 0.613 nan 8.230 nan 0.000 0.450 86 E N -0.563 119.610 120.200 -0.046 0.000 2.299 86 E HA -0.023 4.326 4.350 -0.001 0.000 0.193 86 E C 0.350 176.934 176.600 -0.026 0.000 0.998 86 E CA -0.214 56.173 56.400 -0.021 0.000 0.851 86 E CB 0.246 29.942 29.700 -0.005 0.000 0.795 86 E HN 0.415 nan 8.360 nan 0.000 0.492 87 N N 0.227 118.891 118.700 -0.059 0.000 2.416 87 N HA -0.011 4.729 4.740 -0.001 0.000 0.246 87 N C 0.406 175.910 175.510 -0.010 0.000 1.260 87 N CA 0.323 53.350 53.050 -0.038 0.000 0.897 87 N CB 0.894 39.338 38.487 -0.071 0.000 1.110 87 N HN 0.042 nan 8.380 nan 0.000 0.439 88 A N 0.623 123.467 122.820 0.040 0.000 2.081 88 A HA 0.119 4.439 4.320 -0.001 0.000 0.214 88 A C 0.123 177.796 177.584 0.148 0.000 1.158 88 A CA 0.661 52.744 52.037 0.077 0.000 0.724 88 A CB -0.106 18.939 19.000 0.076 0.000 0.826 88 A HN 0.547 nan 8.150 nan 0.000 0.463 89 F N -0.069 119.849 119.950 -0.052 0.000 2.596 89 F HA 0.510 5.037 4.527 -0.001 0.000 0.311 89 F C -1.618 174.141 175.800 -0.068 0.000 1.116 89 F CA -1.216 56.744 58.000 -0.067 0.000 0.957 89 F CB 1.461 40.410 39.000 -0.085 0.000 1.250 89 F HN -0.059 nan 8.300 nan 0.000 0.444 90 N N 3.084 121.264 118.700 -0.867 0.000 2.258 90 N HA 0.228 4.967 4.740 -0.001 0.000 0.299 90 N C -0.237 174.668 175.510 -1.008 0.000 1.047 90 N CA -0.425 52.263 53.050 -0.604 0.000 0.814 90 N CB 2.226 40.480 38.487 -0.389 0.000 1.413 90 N HN 0.559 nan 8.380 nan 0.000 0.478 91 S N 0.572 116.056 115.700 -0.359 0.000 2.522 91 S HA 0.084 4.554 4.470 -0.001 0.000 0.227 91 S C 0.169 174.839 174.600 0.115 0.000 0.986 91 S CA 0.353 58.396 58.200 -0.261 0.000 0.929 91 S CB -0.082 62.856 63.200 -0.437 0.000 0.769 91 S HN 0.511 nan 8.310 nan 0.000 0.529 92 F N 0.978 121.073 119.950 0.243 0.000 2.469 92 F HA 0.686 5.213 4.527 -0.001 0.000 0.332 92 F C 0.252 176.186 175.800 0.223 0.000 1.103 92 F CA -0.444 57.787 58.000 0.386 0.000 0.979 92 F CB 1.295 40.563 39.000 0.446 0.000 1.137 92 F HN 0.001 nan 8.300 nan 0.000 0.463 93 G N 4.688 113.075 108.800 -0.688 0.000 2.682 93 G HA2 0.662 4.621 3.960 -0.001 0.000 0.290 93 G HA3 0.662 4.621 3.960 -0.001 0.000 0.290 93 G C -1.932 172.455 174.900 -0.855 0.000 1.425 93 G CA -1.141 43.611 45.100 -0.580 0.000 0.807 93 G HN 0.671 nan 8.290 nan 0.000 0.482 94 R N -0.592 119.593 120.500 -0.525 0.000 2.725 94 R HA 0.801 5.141 4.340 -0.001 0.000 0.277 94 R C -1.277 174.569 176.300 -0.756 0.000 0.987 94 R CA -0.755 55.059 56.100 -0.477 0.000 0.901 94 R CB 2.465 32.758 30.300 -0.012 0.000 1.207 94 R HN 0.587 nan 8.270 nan 0.000 0.463 95 T N -0.150 113.972 114.554 -0.720 0.000 2.792 95 T HA 0.798 5.148 4.350 -0.001 0.000 0.303 95 T C -1.826 172.729 174.700 -0.242 0.000 1.310 95 T CA -0.395 61.258 62.100 -0.744 0.000 1.007 95 T CB 1.947 70.506 68.868 -0.514 0.000 1.335 95 T HN 0.745 nan 8.240 nan 0.000 0.504 96 A N 1.147 124.001 122.820 0.056 0.000 2.606 96 A HA 0.780 5.100 4.320 -0.001 0.000 0.293 96 A C -0.253 177.461 177.584 0.218 0.000 1.082 96 A CA -0.501 51.685 52.037 0.249 0.000 0.685 96 A CB 1.227 20.475 19.000 0.413 0.000 1.284 96 A HN 1.084 nan 8.150 nan 0.000 0.408 97 T N -0.170 114.516 114.554 0.220 0.000 2.845 97 T HA 0.545 4.895 4.350 -0.001 0.000 0.288 97 T C 0.491 175.206 174.700 0.026 0.000 0.980 97 T CA 0.296 62.501 62.100 0.176 0.000 1.071 97 T CB 0.481 69.478 68.868 0.216 0.000 0.941 97 T HN 1.568 nan 8.240 nan 0.000 0.487 98 T N 1.672 116.229 114.554 0.005 0.000 2.908 98 T HA 0.074 4.424 4.350 -0.001 0.000 0.301 98 T C 0.707 175.424 174.700 0.029 0.000 1.019 98 T CA -0.528 61.532 62.100 -0.067 0.000 1.152 98 T CB -0.237 68.626 68.868 -0.009 0.000 0.966 98 T HN 0.445 nan 8.240 nan 0.000 0.540 99 F N 1.648 121.645 119.950 0.078 0.000 2.333 99 F HA 0.008 4.535 4.527 -0.001 0.000 0.300 99 F C 2.060 177.895 175.800 0.058 0.000 1.083 99 F CA 0.605 58.655 58.000 0.083 0.000 1.395 99 F CB -0.654 38.401 39.000 0.092 0.000 1.056 99 F HN 0.734 nan 8.300 nan 0.000 0.529 100 D N 0.173 120.679 120.400 0.178 0.000 2.458 100 D HA 0.051 4.691 4.640 -0.001 0.000 0.252 100 D C 2.181 178.526 176.300 0.075 0.000 1.221 100 D CA 0.862 54.930 54.000 0.113 0.000 0.985 100 D CB -0.931 39.919 40.800 0.083 0.000 1.050 100 D HN 0.115 nan 8.370 nan 0.000 0.411 101 A N 0.200 123.049 122.820 0.049 0.000 1.969 101 A HA 0.283 4.602 4.320 -0.001 0.000 0.218 101 A C 1.939 179.534 177.584 0.018 0.000 1.169 101 A CA 2.061 54.115 52.037 0.028 0.000 0.635 101 A CB -1.068 17.939 19.000 0.012 0.000 0.810 101 A HN 0.920 nan 8.150 nan 0.000 0.445 102 G N -0.727 108.092 108.800 0.032 0.000 2.248 102 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.263 102 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.263 102 G C -0.202 174.700 174.900 0.003 0.000 1.082 102 G CA 0.517 45.637 45.100 0.034 0.000 0.863 102 G HN 0.811 nan 8.290 nan 0.000 0.495 103 E N -0.080 120.118 120.200 -0.003 0.000 2.248 103 E HA 0.622 4.972 4.350 -0.001 0.000 0.267 103 E C 0.561 177.154 176.600 -0.013 0.000 0.877 103 E CA -1.433 54.918 56.400 -0.082 0.000 0.759 103 E CB 1.364 30.986 29.700 -0.131 0.000 1.182 103 E HN 0.430 nan 8.360 nan 0.000 0.418 104 W N 2.511 123.796 121.300 -0.024 0.000 2.576 104 W HA 0.699 5.359 4.660 -0.000 0.000 0.360 104 W C -0.940 175.538 176.519 -0.069 0.000 1.109 104 W CA -0.864 56.452 57.345 -0.049 0.000 1.237 104 W CB 0.850 30.275 29.460 -0.059 0.000 1.369 104 W HN 0.550 nan 8.180 nan 0.000 0.609 105 T N -0.275 114.402 114.554 0.206 0.000 2.894 105 T HA 0.692 5.042 4.350 -0.001 0.000 0.309 105 T C -1.801 172.921 174.700 0.036 0.000 1.208 105 T CA -0.798 61.306 62.100 0.007 0.000 1.016 105 T CB 2.287 71.073 68.868 -0.136 0.000 1.192 105 T HN 0.568 nan 8.240 nan 0.000 0.491 106 L N 1.776 122.965 121.223 -0.056 0.000 2.455 106 L HA 0.564 4.903 4.340 -0.001 0.000 0.264 106 L C -1.175 175.531 176.870 -0.272 0.000 0.968 106 L CA -0.593 54.176 54.840 -0.118 0.000 0.827 106 L CB 2.048 44.153 42.059 0.077 0.000 1.317 106 L HN 0.848 nan 8.230 nan 0.000 0.407 107 H N 3.040 122.128 119.070 0.031 0.000 2.595 107 H HA 0.534 5.090 4.556 -0.001 0.000 0.313 107 H C -0.583 174.770 175.328 0.042 0.000 1.023 107 H CA -0.315 55.765 56.048 0.054 0.000 1.218 107 H CB 1.849 31.644 29.762 0.054 0.000 1.403 107 H HN 0.610 nan 8.280 nan 0.000 0.477 108 T N 1.570 116.203 114.554 0.132 0.000 2.612 108 T HA 0.459 4.808 4.350 -0.001 0.000 0.296 108 T C -0.978 173.723 174.700 0.001 0.000 1.148 108 T CA -0.400 61.767 62.100 0.113 0.000 1.077 108 T CB 1.127 70.075 68.868 0.132 0.000 1.591 108 T HN 0.374 nan 8.240 nan 0.000 0.479 109 V N 0.153 120.050 119.914 -0.028 0.000 2.960 109 V HA 0.742 4.862 4.120 -0.001 0.000 0.315 109 V C -0.298 175.698 176.094 -0.165 0.000 1.087 109 V CA -1.080 61.105 62.300 -0.192 0.000 0.982 109 V CB 1.527 33.124 31.823 -0.377 0.000 1.039 109 V HN 0.934 nan 8.190 nan 0.000 0.437 110 K N 3.734 124.002 120.400 -0.219 0.000 2.383 110 K HA 0.366 4.686 4.320 -0.001 0.000 0.286 110 K C -2.312 174.092 176.600 -0.328 0.000 1.051 110 K CA -1.516 54.559 56.287 -0.353 0.000 0.974 110 K CB 0.688 32.913 32.500 -0.458 0.000 0.968 110 K HN 0.677 nan 8.250 nan 0.000 0.475 111 P HA 0.041 nan 4.420 nan 0.000 0.271 111 P C -0.100 177.019 177.300 -0.300 0.000 1.218 111 P CA -0.301 62.607 63.100 -0.319 0.000 0.780 111 P CB 0.910 32.425 31.700 -0.309 0.000 0.901 112 G N 1.087 109.702 108.800 -0.308 0.000 2.621 112 G HA2 0.350 4.310 3.960 -0.001 0.000 0.271 112 G HA3 0.350 4.310 3.960 -0.001 0.000 0.271 112 G C -0.504 174.270 174.900 -0.210 0.000 1.236 112 G CA -0.572 44.388 45.100 -0.234 0.000 0.958 112 G HN 0.366 nan 8.290 nan 0.000 0.512 113 V N 0.027 119.860 119.914 -0.135 0.000 2.583 113 V HA 0.402 4.522 4.120 -0.001 0.000 0.287 113 V C 0.559 176.614 176.094 -0.065 0.000 1.051 113 V CA -0.265 61.991 62.300 -0.073 0.000 1.010 113 V CB 0.982 32.786 31.823 -0.031 0.000 0.988 113 V HN 0.719 nan 8.190 nan 0.000 0.478 114 V N 2.444 122.352 119.914 -0.011 0.000 2.823 114 V HA 0.710 4.830 4.120 -0.001 0.000 0.312 114 V C -0.399 175.740 176.094 0.075 0.000 1.072 114 V CA -1.064 61.257 62.300 0.036 0.000 0.937 114 V CB 2.143 34.016 31.823 0.083 0.000 1.013 114 V HN 0.705 nan 8.190 nan 0.000 0.430 115 N N 3.222 121.959 118.700 0.060 0.000 2.508 115 N HA 0.369 5.109 4.740 -0.001 0.000 0.285 115 N C -0.174 175.367 175.510 0.052 0.000 1.144 115 N CA -0.308 52.771 53.050 0.049 0.000 0.978 115 N CB 1.144 39.650 38.487 0.031 0.000 1.180 115 N HN 1.048 nan 8.380 nan 0.000 0.484 116 N N -0.376 118.343 118.700 0.032 0.000 2.364 116 N HA 0.203 4.943 4.740 -0.001 0.000 0.264 116 N C 0.731 176.244 175.510 0.006 0.000 1.263 116 N CA -0.321 52.734 53.050 0.009 0.000 0.959 116 N CB -0.031 38.449 38.487 -0.011 0.000 1.204 116 N HN 0.414 nan 8.380 nan 0.000 0.550 117 A N -0.372 122.444 122.820 -0.007 0.000 1.978 117 A HA -0.011 4.309 4.320 -0.001 0.000 0.220 117 A C 1.964 179.549 177.584 0.000 0.000 1.170 117 A CA 2.091 54.126 52.037 -0.004 0.000 0.636 117 A CB -1.390 17.604 19.000 -0.010 0.000 0.810 117 A HN 0.902 nan 8.150 nan 0.000 0.448 118 A N -1.873 120.947 122.820 -0.001 0.000 2.238 118 A HA 0.409 4.728 4.320 -0.001 0.000 0.208 118 A C 1.760 179.346 177.584 0.004 0.000 1.177 118 A CA 1.167 53.204 52.037 0.001 0.000 0.804 118 A CB -1.012 17.987 19.000 -0.001 0.000 0.823 118 A HN 1.909 nan 8.150 nan 0.000 0.482 119 G N -1.717 107.087 108.800 0.007 0.000 2.157 119 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.248 119 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.248 119 G C 0.116 175.022 174.900 0.011 0.000 0.979 119 G CA 0.146 45.252 45.100 0.010 0.000 0.650 119 G HN 0.814 nan 8.290 nan 0.000 0.529 120 V N 1.549 121.470 119.914 0.011 0.000 2.465 120 V HA 0.469 4.588 4.120 -0.001 0.000 0.279 120 V C -1.642 174.465 176.094 0.022 0.000 1.045 120 V CA -1.726 60.582 62.300 0.012 0.000 0.938 120 V CB 1.619 33.446 31.823 0.007 0.000 0.986 120 V HN 0.089 nan 8.190 nan 0.000 0.467 121 P HA 0.241 nan 4.420 nan 0.000 0.271 121 P C -0.446 176.889 177.300 0.058 0.000 1.216 121 P CA 0.082 63.205 63.100 0.038 0.000 0.771 121 P CB 0.445 32.163 31.700 0.030 0.000 0.864 122 M N 2.022 121.677 119.600 0.092 0.000 2.423 122 M HA 0.524 5.004 4.480 -0.001 0.000 0.335 122 M C 0.500 176.924 176.300 0.207 0.000 1.177 122 M CA -0.823 54.564 55.300 0.145 0.000 1.038 122 M CB 1.743 34.443 32.600 0.167 0.000 1.641 122 M HN 0.312 nan 8.290 nan 0.000 0.455 123 A N 3.160 126.155 122.820 0.291 0.000 2.406 123 A HA 0.452 4.771 4.320 -0.001 0.000 0.243 123 A C -2.455 175.335 177.584 0.343 0.000 1.082 123 A CA -1.114 51.113 52.037 0.317 0.000 0.786 123 A CB -0.788 18.448 19.000 0.394 0.000 1.029 123 A HN 0.444 nan 8.150 nan 0.000 0.495 124 P HA 0.166 nan 4.420 nan 0.000 0.264 124 P C -0.594 176.773 177.300 0.112 0.000 1.193 124 P CA 0.939 64.094 63.100 0.093 0.000 0.763 124 P CB 0.239 31.963 31.700 0.041 0.000 0.810 125 H N 1.489 120.476 119.070 -0.139 0.000 3.042 125 H HA 0.513 5.069 4.556 -0.001 0.000 0.346 125 H C -1.608 173.578 175.328 -0.236 0.000 1.294 125 H CA -0.981 54.808 56.048 -0.432 0.000 1.141 125 H CB 0.715 29.954 29.762 -0.872 0.000 1.872 125 H HN 0.174 nan 8.280 nan 0.000 0.541 126 I N 2.297 122.746 120.570 -0.202 0.000 2.436 126 I HA 0.154 4.324 4.170 -0.001 0.000 0.289 126 I C -0.444 175.681 176.117 0.013 0.000 1.010 126 I CA -0.884 60.354 61.300 -0.104 0.000 1.098 126 I CB 1.722 39.644 38.000 -0.129 0.000 1.266 126 I HN 0.401 nan 8.210 nan 0.000 0.434 127 N N 7.734 126.531 118.700 0.162 0.000 2.430 127 N HA 0.444 5.183 4.740 -0.001 0.000 0.265 127 N C -0.661 174.981 175.510 0.220 0.000 1.100 127 N CA 0.079 53.279 53.050 0.250 0.000 0.961 127 N CB 1.637 40.344 38.487 0.367 0.000 1.075 127 N HN 0.446 nan 8.380 nan 0.000 0.478 128 I N 0.820 121.520 120.570 0.215 0.000 2.530 128 I HA 0.237 4.406 4.170 -0.001 0.000 0.297 128 I C -0.052 176.204 176.117 0.232 0.000 1.011 128 I CA -0.617 60.775 61.300 0.153 0.000 1.107 128 I CB 1.827 39.880 38.000 0.089 0.000 1.285 128 I HN 0.204 nan 8.210 nan 0.000 0.436 129 S N 5.779 121.568 115.700 0.148 0.000 2.552 129 S HA 0.548 5.018 4.470 -0.001 0.000 0.314 129 S C -0.821 173.718 174.600 -0.103 0.000 1.099 129 S CA -0.455 57.779 58.200 0.056 0.000 1.070 129 S CB 1.644 64.937 63.200 0.155 0.000 0.998 129 S HN 0.379 nan 8.310 nan 0.000 0.474 130 L N 4.368 125.437 121.223 -0.257 0.000 2.307 130 L HA 0.789 5.129 4.340 -0.001 0.000 0.284 130 L C -1.768 174.915 176.870 -0.311 0.000 1.023 130 L CA -0.142 54.594 54.840 -0.173 0.000 0.810 130 L CB 0.268 42.269 42.059 -0.097 0.000 1.231 130 L HN 0.503 nan 8.230 nan 0.000 0.423 131 F N 4.057 124.054 119.950 0.078 0.000 2.577 131 F HA 0.959 5.485 4.527 -0.001 0.000 0.318 131 F C 0.241 176.109 175.800 0.113 0.000 1.065 131 F CA -0.135 57.940 58.000 0.125 0.000 0.929 131 F CB 1.905 41.042 39.000 0.228 0.000 1.237 131 F HN 0.774 nan 8.300 nan 0.000 0.468 132 A N 1.292 124.258 122.820 0.244 0.000 2.481 132 A HA 0.575 4.895 4.320 -0.001 0.000 0.295 132 A C -1.278 176.337 177.584 0.051 0.000 0.986 132 A CA -1.267 50.847 52.037 0.129 0.000 0.617 132 A CB 0.964 20.026 19.000 0.102 0.000 1.364 132 A HN 0.920 nan 8.150 nan 0.000 0.452 133 R N 0.341 120.842 120.500 0.002 0.000 2.537 133 R HA 0.497 4.836 4.340 -0.001 0.000 0.280 133 R C 0.952 177.242 176.300 -0.017 0.000 1.058 133 R CA 0.833 56.912 56.100 -0.036 0.000 1.057 133 R CB 0.419 30.666 30.300 -0.089 0.000 0.973 133 R HN 2.590 nan 8.270 nan 0.000 0.438 134 G N 2.743 111.530 108.800 -0.023 0.000 2.241 134 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.244 134 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.244 134 G C 0.121 175.005 174.900 -0.028 0.000 0.998 134 G CA 0.103 45.191 45.100 -0.020 0.000 0.621 134 G HN 0.588 nan 8.290 nan 0.000 0.519 135 I N 2.146 122.701 120.570 -0.024 0.000 2.330 135 I HA 0.242 4.412 4.170 -0.001 0.000 0.286 135 I C 0.988 177.087 176.117 -0.030 0.000 1.025 135 I CA -0.905 60.365 61.300 -0.051 0.000 1.197 135 I CB 1.127 39.087 38.000 -0.067 0.000 1.358 135 I HN -0.030 nan 8.210 nan 0.000 0.467 136 N N 5.336 124.008 118.700 -0.046 0.000 2.142 136 N HA 0.016 4.756 4.740 -0.001 0.000 0.186 136 N C 0.349 175.847 175.510 -0.021 0.000 1.023 136 N CA 1.357 54.390 53.050 -0.029 0.000 0.852 136 N CB 0.623 39.087 38.487 -0.038 0.000 0.998 136 N HN 0.518 nan 8.380 nan 0.000 0.424 137 I N 1.538 122.060 120.570 -0.079 0.000 2.533 137 I HA 0.080 4.249 4.170 -0.001 0.000 0.290 137 I C -0.268 175.687 176.117 -0.269 0.000 1.056 137 I CA -0.911 60.320 61.300 -0.115 0.000 1.057 137 I CB 1.481 39.381 38.000 -0.166 0.000 1.240 137 I HN 0.150 nan 8.210 nan 0.000 0.423 138 H N 6.677 125.533 119.070 -0.356 0.000 2.929 138 H HA 0.172 4.727 4.556 -0.001 0.000 0.358 138 H C -1.317 173.602 175.328 -0.682 0.000 1.111 138 H CA -0.170 55.457 56.048 -0.702 0.000 1.409 138 H CB 0.438 29.359 29.762 -1.402 0.000 1.373 138 H HN 0.469 nan 8.280 nan 0.000 0.610 139 L N 3.076 123.911 121.223 -0.648 0.000 2.295 139 L HA 0.220 4.560 4.340 -0.001 0.000 0.285 139 L C 0.303 176.952 176.870 -0.369 0.000 1.035 139 L CA -0.630 53.833 54.840 -0.627 0.000 0.806 139 L CB 0.963 42.452 42.059 -0.951 0.000 1.214 139 L HN 0.563 nan 8.230 nan 0.000 0.426 140 H N 1.501 120.567 119.070 -0.007 0.000 2.467 140 H HA 0.496 5.052 4.556 -0.001 0.000 0.326 140 H C -0.358 175.230 175.328 0.434 0.000 1.094 140 H CA -0.133 56.063 56.048 0.246 0.000 1.253 140 H CB 2.206 32.159 29.762 0.318 0.000 1.439 140 H HN 0.514 nan 8.280 nan 0.000 0.479 141 T N 2.277 117.181 114.554 0.583 0.000 2.762 141 T HA 0.518 4.868 4.350 -0.001 0.000 0.301 141 T C -0.917 174.058 174.700 0.458 0.000 1.299 141 T CA -0.762 61.613 62.100 0.459 0.000 1.005 141 T CB 1.846 70.922 68.868 0.347 0.000 1.377 141 T HN 0.613 nan 8.240 nan 0.000 0.504 142 R N 1.053 121.798 120.500 0.408 0.000 2.750 142 R HA 0.645 4.984 4.340 -0.001 0.000 0.281 142 R C -1.258 174.960 176.300 -0.136 0.000 0.972 142 R CA -0.832 55.367 56.100 0.164 0.000 0.912 142 R CB 2.067 32.488 30.300 0.201 0.000 1.187 142 R HN 0.519 nan 8.270 nan 0.000 0.464 143 L N 3.324 124.269 121.223 -0.463 0.000 2.287 143 L HA 0.489 4.828 4.340 -0.001 0.000 0.287 143 L C -1.420 175.001 176.870 -0.748 0.000 1.022 143 L CA -0.515 53.789 54.840 -0.894 0.000 0.814 143 L CB 0.526 41.962 42.059 -1.038 0.000 1.217 143 L HN 0.575 nan 8.230 nan 0.000 0.420 144 Y N 3.529 123.498 120.300 -0.552 0.000 2.602 144 Y HA 0.547 5.097 4.550 -0.001 0.000 0.330 144 Y C -0.632 174.900 175.900 -0.615 0.000 1.114 144 Y CA -0.436 57.426 58.100 -0.396 0.000 1.182 144 Y CB 1.623 40.025 38.460 -0.095 0.000 1.305 144 Y HN 0.334 nan 8.280 nan 0.000 0.502 145 F N 0.789 120.766 119.950 0.045 0.000 2.482 145 F HA 0.218 4.745 4.527 -0.000 0.000 0.331 145 F C 0.988 176.830 175.800 0.072 0.000 1.115 145 F CA -1.177 56.774 58.000 -0.082 0.000 0.955 145 F CB 1.150 39.967 39.000 -0.305 0.000 1.136 145 F HN 0.571 nan 8.300 nan 0.000 0.452 146 D N 0.568 121.148 120.400 0.299 0.000 2.218 146 D HA -0.209 4.430 4.640 -0.001 0.000 0.204 146 D C 0.978 177.408 176.300 0.217 0.000 0.976 146 D CA 1.317 55.456 54.000 0.231 0.000 0.853 146 D CB -0.474 40.454 40.800 0.213 0.000 0.939 146 D HN 0.599 nan 8.370 nan 0.000 0.481 147 D N -0.004 120.565 120.400 0.281 0.000 2.324 147 D HA -0.079 4.561 4.640 -0.001 0.000 0.235 147 D C 0.419 176.802 176.300 0.138 0.000 1.095 147 D CA 0.130 54.246 54.000 0.194 0.000 0.871 147 D CB -0.232 40.694 40.800 0.211 0.000 0.906 147 D HN 0.180 nan 8.370 nan 0.000 0.522 148 E N -0.037 120.256 120.200 0.155 0.000 2.869 148 E HA 0.296 4.646 4.350 -0.001 0.000 0.207 148 E C 1.273 177.932 176.600 0.098 0.000 0.986 148 E CA -0.189 56.282 56.400 0.119 0.000 1.131 148 E CB 0.921 30.713 29.700 0.154 0.000 1.098 148 E HN 0.291 nan 8.360 nan 0.000 0.459 149 A N 0.898 123.767 122.820 0.081 0.000 1.971 149 A HA -0.318 4.002 4.320 -0.001 0.000 0.222 149 A C 2.112 179.716 177.584 0.034 0.000 1.182 149 A CA 1.677 53.745 52.037 0.052 0.000 0.649 149 A CB -0.250 18.778 19.000 0.046 0.000 0.818 149 A HN 0.265 nan 8.150 nan 0.000 0.458 150 Q N -1.020 118.801 119.800 0.035 0.000 2.046 150 Q HA -0.051 4.289 4.340 -0.001 0.000 0.200 150 Q C 2.528 178.543 176.000 0.026 0.000 0.975 150 Q CA 1.378 57.196 55.803 0.025 0.000 0.836 150 Q CB -0.375 28.376 28.738 0.021 0.000 0.896 150 Q HN 0.694 nan 8.270 nan 0.000 0.428 151 A N 1.544 124.389 122.820 0.041 0.000 1.902 151 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 151 A C 1.768 179.379 177.584 0.046 0.000 1.181 151 A CA 1.569 53.637 52.037 0.052 0.000 0.623 151 A CB -0.568 18.480 19.000 0.079 0.000 0.818 151 A HN 0.289 nan 8.150 nan 0.000 0.443 152 N N 0.798 119.521 118.700 0.039 0.000 2.094 152 N HA -0.162 4.578 4.740 -0.001 0.000 0.191 152 N C 1.789 177.258 175.510 -0.068 0.000 1.023 152 N CA 1.758 54.785 53.050 -0.038 0.000 0.857 152 N CB -0.674 37.787 38.487 -0.043 0.000 1.013 152 N HN 0.481 nan 8.380 nan 0.000 0.426 153 A N 0.884 123.686 122.820 -0.030 0.000 2.019 153 A HA -0.093 4.227 4.320 -0.001 0.000 0.219 153 A C 1.677 179.247 177.584 -0.025 0.000 1.164 153 A CA 1.277 53.296 52.037 -0.029 0.000 0.644 153 A CB -0.042 18.950 19.000 -0.012 0.000 0.805 153 A HN 0.122 nan 8.150 nan 0.000 0.449 154 K N -1.004 119.388 120.400 -0.013 0.000 2.374 154 K HA 0.132 4.452 4.320 -0.001 0.000 0.196 154 K C 0.276 176.873 176.600 -0.005 0.000 1.023 154 K CA -0.142 56.141 56.287 -0.006 0.000 1.103 154 K CB -1.259 31.245 32.500 0.007 0.000 0.848 154 K HN 0.385 nan 8.250 nan 0.000 0.528 155 C N 4.966 124.255 119.300 -0.018 0.000 2.651 155 C HA 0.116 4.576 4.460 -0.001 0.000 0.410 155 C C -0.821 174.154 174.990 -0.024 0.000 1.372 155 C CA -1.520 57.494 59.018 -0.007 0.000 1.707 155 C CB 0.369 28.091 27.740 -0.030 0.000 2.501 155 C HN 0.288 nan 8.230 nan 0.000 0.598 156 P HA -0.068 nan 4.420 nan 0.000 0.226 156 P C 1.373 178.650 177.300 -0.037 0.000 1.153 156 P CA 1.218 64.305 63.100 -0.021 0.000 0.777 156 P CB 0.112 31.802 31.700 -0.016 0.000 0.794 157 V N -0.226 119.658 119.914 -0.049 0.000 2.374 157 V HA -0.119 4.001 4.120 -0.001 0.000 0.241 157 V C 2.535 178.607 176.094 -0.037 0.000 1.034 157 V CA 0.962 63.211 62.300 -0.085 0.000 1.037 157 V CB -1.164 30.557 31.823 -0.170 0.000 0.682 157 V HN -0.014 nan 8.190 nan 0.000 0.463 158 L N 0.909 122.092 121.223 -0.067 0.000 2.079 158 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 158 L C 2.124 178.966 176.870 -0.047 0.000 1.081 158 L CA 1.828 56.601 54.840 -0.112 0.000 0.752 158 L CB -1.022 40.820 42.059 -0.361 0.000 0.896 158 L HN 0.349 nan 8.230 nan 0.000 0.433 159 N N -0.843 117.832 118.700 -0.041 0.000 2.520 159 N HA -0.090 4.650 4.740 -0.001 0.000 0.185 159 N C 1.775 177.286 175.510 0.002 0.000 1.068 159 N CA 0.732 53.770 53.050 -0.021 0.000 0.911 159 N CB 0.002 38.475 38.487 -0.023 0.000 0.961 159 N HN 0.405 nan 8.380 nan 0.000 0.446 160 L N 0.638 121.871 121.223 0.018 0.000 2.240 160 L HA 0.097 4.436 4.340 -0.001 0.000 0.211 160 L C 0.605 177.513 176.870 0.062 0.000 1.106 160 L CA 0.313 55.176 54.840 0.039 0.000 0.793 160 L CB -0.037 42.046 42.059 0.041 0.000 0.927 160 L HN 0.005 nan 8.230 nan 0.000 0.446 161 I N 0.569 121.183 120.570 0.074 0.000 2.483 161 I HA -0.081 4.089 4.170 -0.001 0.000 0.291 161 I C 1.447 177.581 176.117 0.029 0.000 1.112 161 I CA 0.150 61.490 61.300 0.067 0.000 1.350 161 I CB 0.561 38.603 38.000 0.071 0.000 1.419 161 I HN 0.201 nan 8.210 nan 0.000 0.523 162 E N 4.114 124.330 120.200 0.027 0.000 2.065 162 E HA -0.214 4.136 4.350 -0.001 0.000 0.201 162 E C 0.422 177.025 176.600 0.004 0.000 1.016 162 E CA 1.280 57.688 56.400 0.014 0.000 0.818 162 E CB 0.213 29.921 29.700 0.014 0.000 0.749 162 E HN 0.563 nan 8.360 nan 0.000 0.453 163 Q N -0.276 119.524 119.800 0.000 0.000 2.331 163 Q HA 0.122 4.462 4.340 -0.001 0.000 0.257 163 Q C -1.959 174.033 176.000 -0.012 0.000 0.957 163 Q CA -1.782 54.017 55.803 -0.007 0.000 0.923 163 Q CB 1.289 30.021 28.738 -0.010 0.000 1.212 163 Q HN 0.057 nan 8.270 nan 0.000 0.443 164 P HA -0.232 nan 4.420 nan 0.000 0.216 164 P C 0.788 178.076 177.300 -0.020 0.000 1.154 164 P CA 1.547 64.637 63.100 -0.017 0.000 0.865 164 P CB 0.467 32.159 31.700 -0.014 0.000 0.789 165 Q N -0.780 119.008 119.800 -0.019 0.000 2.181 165 Q HA -0.137 4.203 4.340 -0.001 0.000 0.205 165 Q C 2.141 178.123 176.000 -0.029 0.000 0.980 165 Q CA 1.402 57.191 55.803 -0.022 0.000 0.862 165 Q CB -0.662 28.063 28.738 -0.022 0.000 0.905 165 Q HN 0.327 nan 8.270 nan 0.000 0.429 166 R N 0.143 120.623 120.500 -0.032 0.000 2.115 166 R HA 0.048 4.387 4.340 -0.001 0.000 0.226 166 R C 2.179 178.451 176.300 -0.045 0.000 1.100 166 R CA 0.767 56.839 56.100 -0.047 0.000 0.980 166 R CB -0.163 30.106 30.300 -0.051 0.000 0.875 166 R HN 0.235 nan 8.270 nan 0.000 0.445 167 R N 1.150 121.631 120.500 -0.033 0.000 2.091 167 R HA -0.159 4.181 4.340 -0.001 0.000 0.238 167 R C 2.009 178.294 176.300 -0.024 0.000 1.136 167 R CA 1.525 57.605 56.100 -0.035 0.000 0.959 167 R CB -0.172 30.099 30.300 -0.049 0.000 0.856 167 R HN 0.377 nan 8.270 nan 0.000 0.437 168 E N -0.261 119.929 120.200 -0.017 0.000 2.160 168 E HA -0.184 4.166 4.350 -0.001 0.000 0.195 168 E C 1.951 178.567 176.600 0.027 0.000 0.991 168 E CA 1.737 58.139 56.400 0.004 0.000 0.810 168 E CB -0.171 29.527 29.700 -0.003 0.000 0.742 168 E HN 0.486 nan 8.360 nan 0.000 0.466 169 T N -0.565 113.991 114.554 0.003 0.000 2.897 169 T HA -0.114 4.236 4.350 -0.001 0.000 0.271 169 T C 1.704 176.476 174.700 0.120 0.000 1.084 169 T CA 0.759 62.858 62.100 -0.002 0.000 1.123 169 T CB -0.178 68.636 68.868 -0.090 0.000 0.865 169 T HN 0.110 nan 8.240 nan 0.000 0.496 170 L N -0.197 121.121 121.223 0.159 0.000 2.567 170 L HA 0.418 4.758 4.340 -0.001 0.000 0.225 170 L C 0.452 177.493 176.870 0.285 0.000 1.119 170 L CA 0.001 55.019 54.840 0.297 0.000 0.871 170 L CB -0.159 42.044 42.059 0.240 0.000 1.036 170 L HN 0.292 nan 8.230 nan 0.000 0.459 171 I N 0.811 121.512 120.570 0.219 0.000 2.304 171 I HA 0.248 4.418 4.170 -0.001 0.000 0.291 171 I C 0.687 176.932 176.117 0.215 0.000 1.018 171 I CA -0.234 61.162 61.300 0.160 0.000 1.260 171 I CB 1.291 39.355 38.000 0.107 0.000 1.390 171 I HN -0.061 nan 8.210 nan 0.000 0.475 172 A N 5.231 128.126 122.820 0.124 0.000 2.388 172 A HA 0.632 4.952 4.320 -0.001 0.000 0.257 172 A C 0.360 178.130 177.584 0.311 0.000 1.095 172 A CA -0.511 51.663 52.037 0.229 0.000 0.791 172 A CB 0.235 19.250 19.000 0.025 0.000 1.029 172 A HN 0.719 nan 8.150 nan 0.000 0.489 173 K N 2.737 123.319 120.400 0.304 0.000 2.253 173 K HA 0.408 4.727 4.320 -0.001 0.000 0.277 173 K C 0.216 176.951 176.600 0.225 0.000 1.053 173 K CA -0.568 55.865 56.287 0.243 0.000 0.892 173 K CB 0.361 32.942 32.500 0.135 0.000 1.102 173 K HN 0.885 nan 8.250 nan 0.000 0.469 174 R N 1.520 122.129 120.500 0.182 0.000 2.570 174 R HA 0.318 4.658 4.340 -0.001 0.000 0.277 174 R C 0.194 176.395 176.300 -0.165 0.000 1.039 174 R CA 0.763 56.710 56.100 -0.254 0.000 1.065 174 R CB -0.262 29.905 30.300 -0.222 0.000 0.964 174 R HN 1.007 nan 8.270 nan 0.000 0.428 175 C N 0.815 119.972 119.300 -0.239 0.000 3.236 175 C HA 0.741 5.200 4.460 -0.001 0.000 0.376 175 C C -1.096 173.806 174.990 -0.147 0.000 2.349 175 C CA -0.941 57.998 59.018 -0.132 0.000 1.235 175 C CB 1.437 29.134 27.740 -0.072 0.000 2.754 175 C HN 0.811 nan 8.230 nan 0.000 0.443 176 E N -0.763 119.384 120.200 -0.089 0.000 2.331 176 E HA 0.735 5.085 4.350 -0.001 0.000 0.275 176 E C -1.889 174.686 176.600 -0.041 0.000 0.895 176 E CA -0.368 55.992 56.400 -0.067 0.000 0.753 176 E CB 2.249 31.918 29.700 -0.051 0.000 1.216 176 E HN 0.723 nan 8.360 nan 0.000 0.434 177 V N 4.628 124.526 119.914 -0.026 0.000 2.447 177 V HA 0.274 4.393 4.120 -0.001 0.000 0.292 177 V C -1.039 175.057 176.094 0.003 0.000 1.021 177 V CA -0.713 61.580 62.300 -0.011 0.000 0.850 177 V CB 1.690 33.506 31.823 -0.011 0.000 1.005 177 V HN 0.926 nan 8.190 nan 0.000 0.426 178 D N 4.156 124.557 120.400 0.002 0.000 2.697 178 D HA -0.178 4.461 4.640 -0.001 0.000 0.238 178 D C 1.283 177.586 176.300 0.005 0.000 1.152 178 D CA 1.353 55.357 54.000 0.007 0.000 0.666 178 D CB -0.904 39.905 40.800 0.016 0.000 1.037 178 D HN 1.400 nan 8.370 nan 0.000 0.423 179 G N -0.010 108.788 108.800 -0.004 0.000 2.296 179 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.282 179 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.282 179 G C 0.299 175.196 174.900 -0.005 0.000 1.014 179 G CA 1.236 46.331 45.100 -0.008 0.000 0.812 179 G HN 0.657 nan 8.290 nan 0.000 0.508 180 K N 0.447 120.846 120.400 -0.001 0.000 2.182 180 K HA 0.633 4.953 4.320 -0.001 0.000 0.262 180 K C 0.474 177.066 176.600 -0.014 0.000 0.957 180 K CA -0.411 55.883 56.287 0.011 0.000 0.842 180 K CB 0.938 33.463 32.500 0.041 0.000 1.099 180 K HN -0.018 nan 8.250 nan 0.000 0.438 181 T N 2.614 117.159 114.554 -0.015 0.000 2.853 181 T HA 0.474 4.824 4.350 -0.001 0.000 0.298 181 T C -0.432 174.226 174.700 -0.069 0.000 0.978 181 T CA 0.041 62.096 62.100 -0.076 0.000 1.152 181 T CB 0.605 69.442 68.868 -0.051 0.000 0.914 181 T HN 0.645 nan 8.240 nan 0.000 0.539 182 A N 3.248 125.964 122.820 -0.174 0.000 2.515 182 A HA 0.810 5.130 4.320 -0.001 0.000 0.296 182 A C -1.822 175.600 177.584 -0.269 0.000 1.094 182 A CA -0.895 51.086 52.037 -0.093 0.000 0.718 182 A CB 1.372 20.344 19.000 -0.046 0.000 1.307 182 A HN 0.741 nan 8.150 nan 0.000 0.408 183 Y N -0.158 120.193 120.300 0.085 0.000 2.442 183 Y HA 0.651 5.201 4.550 -0.001 0.000 0.344 183 Y C 0.237 176.172 175.900 0.057 0.000 0.976 183 Y CA -0.507 57.661 58.100 0.113 0.000 1.040 183 Y CB 2.064 40.650 38.460 0.210 0.000 1.228 183 Y HN 0.792 nan 8.280 nan 0.000 0.451 184 R N 2.804 123.426 120.500 0.203 0.000 2.460 184 R HA 0.589 4.928 4.340 -0.001 0.000 0.303 184 R C -2.041 174.392 176.300 0.222 0.000 0.968 184 R CA -0.618 55.541 56.100 0.098 0.000 0.889 184 R CB 0.837 31.152 30.300 0.024 0.000 1.123 184 R HN 0.682 nan 8.270 nan 0.000 0.455 185 F N 4.411 124.366 119.950 0.010 0.000 2.902 185 F HA 0.328 4.854 4.527 -0.001 0.000 0.368 185 F C -1.372 174.519 175.800 0.152 0.000 1.202 185 F CA -0.903 57.159 58.000 0.103 0.000 1.109 185 F CB 0.989 40.088 39.000 0.165 0.000 1.418 185 F HN 0.490 nan 8.300 nan 0.000 0.527 186 D N 6.018 126.246 120.400 -0.286 0.000 2.210 186 D HA 0.432 5.071 4.640 -0.001 0.000 0.249 186 D C -0.096 175.965 176.300 -0.397 0.000 1.062 186 D CA 0.211 54.105 54.000 -0.177 0.000 0.891 186 D CB 2.303 43.117 40.800 0.023 0.000 1.186 186 D HN 0.427 nan 8.370 nan 0.000 0.432 187 I N 2.035 122.529 120.570 -0.127 0.000 2.404 187 I HA 0.299 4.469 4.170 -0.001 0.000 0.293 187 I C 0.264 176.442 176.117 0.103 0.000 0.992 187 I CA -0.684 60.562 61.300 -0.090 0.000 1.149 187 I CB 1.286 39.322 38.000 0.059 0.000 1.315 187 I HN -0.034 nan 8.210 nan 0.000 0.446 188 R N 6.433 126.961 120.500 0.047 0.000 2.310 188 R HA 0.417 4.756 4.340 -0.001 0.000 0.316 188 R C 0.626 177.022 176.300 0.159 0.000 1.004 188 R CA -0.524 55.641 56.100 0.109 0.000 0.900 188 R CB 1.486 31.788 30.300 0.003 0.000 1.152 188 R HN 0.675 nan 8.270 nan 0.000 0.513 189 I N 0.858 121.572 120.570 0.240 0.000 2.264 189 I HA -0.264 3.906 4.170 -0.001 0.000 0.248 189 I C 1.051 177.308 176.117 0.232 0.000 1.111 189 I CA 1.639 63.122 61.300 0.304 0.000 1.382 189 I CB 0.104 38.187 38.000 0.139 0.000 1.060 189 I HN 0.511 nan 8.210 nan 0.000 0.418 190 Q N -0.614 119.262 119.800 0.126 0.000 2.377 190 Q HA 0.472 4.812 4.340 -0.001 0.000 0.279 190 Q C -0.350 175.668 176.000 0.029 0.000 1.049 190 Q CA 0.029 55.876 55.803 0.073 0.000 0.825 190 Q CB 2.104 30.873 28.738 0.051 0.000 1.401 190 Q HN 0.283 nan 8.270 nan 0.000 0.404 191 G N 2.151 110.957 108.800 0.010 0.000 2.508 191 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.220 191 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.220 191 G C -0.793 174.089 174.900 -0.031 0.000 1.287 191 G CA -0.130 44.961 45.100 -0.014 0.000 0.916 191 G HN 0.746 nan 8.290 nan 0.000 0.574 192 E N 1.332 121.506 120.200 -0.044 0.000 2.585 192 E HA 0.350 4.700 4.350 -0.001 0.000 0.252 192 E C 1.451 178.010 176.600 -0.069 0.000 0.981 192 E CA 1.547 57.914 56.400 -0.055 0.000 0.943 192 E CB -0.485 29.176 29.700 -0.065 0.000 0.923 192 E HN 2.343 nan 8.360 nan 0.000 0.486 193 G N 3.859 112.618 108.800 -0.067 0.000 2.153 193 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.252 193 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.252 193 G C 0.130 174.975 174.900 -0.092 0.000 0.994 193 G CA 0.411 45.462 45.100 -0.081 0.000 0.698 193 G HN 0.684 nan 8.290 nan 0.000 0.521 194 E N 1.217 121.372 120.200 -0.075 0.000 2.694 194 E HA 0.214 4.564 4.350 -0.001 0.000 0.250 194 E C 0.665 177.154 176.600 -0.185 0.000 0.963 194 E CA 0.569 56.921 56.400 -0.080 0.000 0.949 194 E CB 0.178 29.859 29.700 -0.031 0.000 0.911 194 E HN 0.280 nan 8.360 nan 0.000 0.500 195 T N 3.354 117.722 114.554 -0.311 0.000 2.930 195 T HA 0.079 4.428 4.350 -0.001 0.000 0.306 195 T C 0.010 174.206 174.700 -0.841 0.000 1.045 195 T CA -0.689 61.084 62.100 -0.544 0.000 1.134 195 T CB 1.005 69.475 68.868 -0.662 0.000 0.961 195 T HN 0.262 nan 8.240 nan 0.000 0.545 196 V N 3.964 123.516 119.914 -0.603 0.000 2.637 196 V HA 0.253 4.372 4.120 -0.001 0.000 0.296 196 V C -0.327 175.248 176.094 -0.866 0.000 1.046 196 V CA 0.208 62.155 62.300 -0.589 0.000 1.066 196 V CB -0.315 31.255 31.823 -0.423 0.000 0.968 196 V HN 0.640 nan 8.190 nan 0.000 0.483 197 F N 4.254 123.992 119.950 -0.353 0.000 2.532 197 F HA 0.706 5.232 4.527 -0.000 0.000 0.321 197 F C -0.238 175.381 175.800 -0.301 0.000 1.089 197 F CA -0.805 57.008 58.000 -0.311 0.000 0.926 197 F CB 1.373 40.291 39.000 -0.138 0.000 1.168 197 F HN 0.241 nan 8.300 nan 0.000 0.459 198 F N 0.450 120.593 119.950 0.321 0.000 2.509 198 F HA 0.530 5.056 4.527 -0.001 0.000 0.334 198 F C -0.224 175.661 175.800 0.141 0.000 1.060 198 F CA -0.997 57.151 58.000 0.246 0.000 0.997 198 F CB 1.132 40.339 39.000 0.346 0.000 1.271 198 F HN 0.291 nan 8.300 nan 0.000 0.488 199 D N 0.374 120.974 120.400 0.333 0.000 2.780 199 D HA 0.578 5.218 4.640 -0.001 0.000 0.242 199 D C -1.269 175.092 176.300 0.101 0.000 1.135 199 D CA -0.231 53.795 54.000 0.043 0.000 0.859 199 D CB 1.371 42.194 40.800 0.039 0.000 1.530 199 D HN 0.280 nan 8.370 nan 0.000 0.493 200 F N 0.000 119.956 119.950 0.010 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.973 58.000 -0.044 0.000 1.383 200 F CB 0.000 38.934 39.000 -0.109 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574