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 2r96_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKVLVLYYSM YGHIETMARA VAEGASKVDG AEVVVKRVPE TMPPQLFEKA DATA SEQUENCE GGKTQTAPVA TPQELADYDA IIFGTPTRFG NMSGQMRTFL DQTGGLWASG DATA SEQUENCE ALYGKLASVF SSTGTGGGQE QTITSTWTTL AHHGMVIVPI GYAAQELFDV DATA SEQUENCE SQVRGGTPYG ATTIAGGDGS RQPSQEELSI ARYQGEYVAG LAVKLNG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 K N 1.600 122.024 120.400 0.039 0.000 2.264 2 K HA 0.587 4.906 4.320 -0.001 0.000 0.277 2 K C -1.211 175.520 176.600 0.219 0.000 1.067 2 K CA -0.238 56.115 56.287 0.109 0.000 0.900 2 K CB 2.170 34.674 32.500 0.007 0.000 1.124 2 K HN 0.124 nan 8.250 nan 0.000 0.469 3 V N 4.800 124.820 119.914 0.176 0.000 2.384 3 V HA 0.227 4.346 4.120 -0.001 0.000 0.287 3 V C -0.520 175.555 176.094 -0.032 0.000 1.020 3 V CA -0.998 61.345 62.300 0.072 0.000 0.850 3 V CB 1.246 33.069 31.823 0.001 0.000 0.987 3 V HN 0.558 nan 8.190 nan 0.000 0.436 4 L N 6.807 127.862 121.223 -0.281 0.000 2.282 4 L HA 0.606 4.946 4.340 -0.001 0.000 0.288 4 L C -0.291 176.374 176.870 -0.341 0.000 1.033 4 L CA 0.129 54.613 54.840 -0.593 0.000 0.807 4 L CB 1.682 42.985 42.059 -1.260 0.000 1.209 4 L HN 0.432 nan 8.230 nan 0.000 0.423 5 V N 6.771 126.557 119.914 -0.213 0.000 2.334 5 V HA 0.341 4.461 4.120 -0.001 0.000 0.267 5 V C -0.343 175.724 176.094 -0.045 0.000 1.040 5 V CA -0.423 61.835 62.300 -0.071 0.000 0.866 5 V CB 1.006 32.836 31.823 0.011 0.000 1.019 5 V HN 0.623 nan 8.190 nan 0.000 0.468 6 L N 8.449 129.595 121.223 -0.128 0.000 2.319 6 L HA 0.696 5.036 4.340 -0.001 0.000 0.281 6 L C -0.786 176.053 176.870 -0.052 0.000 1.005 6 L CA -0.257 54.466 54.840 -0.195 0.000 0.828 6 L CB 1.092 42.890 42.059 -0.435 0.000 1.227 6 L HN 0.650 nan 8.230 nan 0.000 0.415 7 Y N 3.562 123.781 120.300 -0.134 0.000 2.581 7 Y HA 0.667 5.216 4.550 -0.001 0.000 0.345 7 Y C -1.936 173.939 175.900 -0.042 0.000 1.036 7 Y CA -1.493 56.551 58.100 -0.093 0.000 1.042 7 Y CB 1.151 39.600 38.460 -0.018 0.000 1.289 7 Y HN 0.573 nan 8.280 nan 0.000 0.471 8 Y N 1.610 121.854 120.300 -0.093 0.000 2.377 8 Y HA 0.709 5.259 4.550 -0.000 0.000 0.339 8 Y C -0.904 175.097 175.900 0.169 0.000 1.011 8 Y CA -0.812 57.225 58.100 -0.106 0.000 1.093 8 Y CB 1.981 40.378 38.460 -0.104 0.000 1.201 8 Y HN 0.864 nan 8.280 nan 0.000 0.455 9 S N 5.880 121.090 115.700 -0.817 0.000 2.546 9 S HA 0.383 4.853 4.470 -0.001 0.000 0.272 9 S C -0.042 174.056 174.600 -0.838 0.000 1.140 9 S CA -0.711 57.148 58.200 -0.569 0.000 0.920 9 S CB 1.400 64.596 63.200 -0.006 0.000 1.083 9 S HN 0.990 nan 8.310 nan 0.000 0.476 10 M N 4.090 123.350 119.600 -0.566 0.000 2.557 10 M HA 0.400 4.879 4.480 -0.001 0.000 0.262 10 M C -0.128 175.840 176.300 -0.554 0.000 1.168 10 M CA 1.495 56.528 55.300 -0.445 0.000 1.194 10 M CB 0.097 32.432 32.600 -0.441 0.000 1.311 10 M HN 0.760 nan 8.290 nan 0.000 0.489 11 Y N -0.311 119.984 120.300 -0.007 0.000 2.481 11 Y HA 0.531 5.080 4.550 -0.001 0.000 0.247 11 Y C 1.403 177.245 175.900 -0.098 0.000 1.151 11 Y CA -0.048 58.041 58.100 -0.019 0.000 1.238 11 Y CB 0.417 38.918 38.460 0.069 0.000 1.179 11 Y HN 0.457 nan 8.280 nan 0.000 0.524 12 G N -0.765 108.043 108.800 0.013 0.000 2.194 12 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.236 12 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.236 12 G C 0.810 175.643 174.900 -0.111 0.000 0.987 12 G CA 0.594 45.652 45.100 -0.070 0.000 0.635 12 G HN 0.511 nan 8.290 nan 0.000 0.520 13 H N 0.303 119.391 119.070 0.031 0.000 2.270 13 H HA 0.098 4.653 4.556 -0.001 0.000 0.299 13 H C 2.739 178.077 175.328 0.017 0.000 1.077 13 H CA 1.750 57.813 56.048 0.025 0.000 1.294 13 H CB -0.088 29.700 29.762 0.044 0.000 1.371 13 H HN 0.363 nan 8.280 nan 0.000 0.491 14 I N 0.985 121.647 120.570 0.154 0.000 2.264 14 I HA -0.237 3.932 4.170 -0.001 0.000 0.248 14 I C 2.381 178.462 176.117 -0.060 0.000 1.111 14 I CA 1.355 62.729 61.300 0.123 0.000 1.382 14 I CB -0.878 37.187 38.000 0.108 0.000 1.060 14 I HN 0.475 nan 8.210 nan 0.000 0.418 15 E N 0.746 120.828 120.200 -0.195 0.000 2.038 15 E HA -0.231 4.118 4.350 -0.001 0.000 0.195 15 E C 2.032 178.460 176.600 -0.287 0.000 1.000 15 E CA 2.327 58.458 56.400 -0.447 0.000 0.803 15 E CB 0.110 29.681 29.700 -0.214 0.000 0.750 15 E HN 0.407 nan 8.360 nan 0.000 0.448 16 T N 1.306 115.771 114.554 -0.147 0.000 2.720 16 T HA -0.179 4.170 4.350 -0.001 0.000 0.268 16 T C 1.864 176.498 174.700 -0.110 0.000 1.037 16 T CA 1.507 63.540 62.100 -0.111 0.000 1.144 16 T CB -0.101 68.723 68.868 -0.073 0.000 0.864 16 T HN 0.202 nan 8.240 nan 0.000 0.444 17 M N 0.985 120.546 119.600 -0.066 0.000 2.117 17 M HA -0.013 4.467 4.480 -0.001 0.000 0.262 17 M C 2.894 179.031 176.300 -0.271 0.000 1.065 17 M CA 1.448 56.690 55.300 -0.098 0.000 1.114 17 M CB -1.192 31.468 32.600 0.100 0.000 1.361 17 M HN 0.339 nan 8.290 nan 0.000 0.408 18 A N 0.401 123.110 122.820 -0.187 0.000 1.908 18 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 18 A C 2.221 179.667 177.584 -0.230 0.000 1.181 18 A CA 1.371 53.277 52.037 -0.219 0.000 0.627 18 A CB -0.493 18.318 19.000 -0.314 0.000 0.818 18 A HN 0.326 nan 8.150 nan 0.000 0.445 19 R N -0.195 120.182 120.500 -0.206 0.000 2.091 19 R HA -0.100 4.239 4.340 -0.001 0.000 0.238 19 R C 2.412 178.629 176.300 -0.138 0.000 1.136 19 R CA 1.524 57.537 56.100 -0.145 0.000 0.959 19 R CB -1.442 28.787 30.300 -0.120 0.000 0.856 19 R HN 0.546 nan 8.270 nan 0.000 0.437 20 A N 0.690 123.415 122.820 -0.158 0.000 1.877 20 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 20 A C 2.522 180.002 177.584 -0.173 0.000 1.186 20 A CA 1.702 53.653 52.037 -0.143 0.000 0.620 20 A CB -0.692 18.226 19.000 -0.135 0.000 0.822 20 A HN 0.099 nan 8.150 nan 0.000 0.443 21 V N -0.051 119.698 119.914 -0.275 0.000 2.324 21 V HA -0.304 3.815 4.120 -0.001 0.000 0.250 21 V C 3.035 179.027 176.094 -0.171 0.000 1.060 21 V CA 2.135 64.265 62.300 -0.283 0.000 1.042 21 V CB -1.275 30.258 31.823 -0.483 0.000 0.650 21 V HN 0.631 nan 8.190 nan 0.000 0.450 22 A N -0.934 121.800 122.820 -0.144 0.000 1.930 22 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 22 A C 2.252 179.791 177.584 -0.074 0.000 1.175 22 A CA 1.756 53.738 52.037 -0.092 0.000 0.627 22 A CB -0.490 18.465 19.000 -0.073 0.000 0.815 22 A HN 0.601 nan 8.150 nan 0.000 0.443 23 E N -0.628 119.525 120.200 -0.078 0.000 2.070 23 E HA -0.188 4.162 4.350 -0.001 0.000 0.197 23 E C 2.099 178.666 176.600 -0.055 0.000 1.004 23 E CA 1.182 57.546 56.400 -0.060 0.000 0.805 23 E CB -0.361 29.302 29.700 -0.061 0.000 0.744 23 E HN 0.566 nan 8.360 nan 0.000 0.451 24 G N 0.446 109.205 108.800 -0.069 0.000 2.404 24 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.215 24 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.215 24 G C 1.640 176.500 174.900 -0.067 0.000 1.174 24 G CA 0.903 45.964 45.100 -0.065 0.000 0.780 24 G HN 0.402 nan 8.290 nan 0.000 0.537 25 A N 0.539 123.314 122.820 -0.074 0.000 1.978 25 A HA 0.016 4.336 4.320 -0.001 0.000 0.220 25 A C 2.583 180.140 177.584 -0.045 0.000 1.170 25 A CA 2.180 54.178 52.037 -0.064 0.000 0.636 25 A CB -0.496 18.466 19.000 -0.063 0.000 0.810 25 A HN 0.298 nan 8.150 nan 0.000 0.448 26 S N -0.590 115.087 115.700 -0.039 0.000 2.522 26 S HA -0.014 4.455 4.470 -0.001 0.000 0.227 26 S C 1.656 176.243 174.600 -0.022 0.000 0.986 26 S CA 0.523 58.707 58.200 -0.026 0.000 0.929 26 S CB -0.071 63.115 63.200 -0.024 0.000 0.769 26 S HN 0.457 nan 8.310 nan 0.000 0.529 27 K N 1.158 121.543 120.400 -0.025 0.000 2.365 27 K HA 0.100 4.419 4.320 -0.001 0.000 0.199 27 K C 0.318 176.910 176.600 -0.014 0.000 1.045 27 K CA 0.284 56.561 56.287 -0.017 0.000 0.962 27 K CB -0.304 32.187 32.500 -0.015 0.000 0.759 27 K HN 0.210 nan 8.250 nan 0.000 0.469 28 V N 3.487 123.390 119.914 -0.020 0.000 2.432 28 V HA 0.030 4.150 4.120 -0.001 0.000 0.271 28 V C -0.115 175.972 176.094 -0.012 0.000 1.046 28 V CA -0.753 61.536 62.300 -0.017 0.000 0.945 28 V CB 1.108 32.915 31.823 -0.027 0.000 0.992 28 V HN 0.098 nan 8.190 nan 0.000 0.471 29 D N 4.013 124.409 120.400 -0.008 0.000 2.390 29 D HA 0.411 5.050 4.640 -0.001 0.000 0.249 29 D C 1.164 177.460 176.300 -0.006 0.000 1.144 29 D CA 1.365 55.362 54.000 -0.005 0.000 0.880 29 D CB 1.336 42.135 40.800 -0.003 0.000 1.182 29 D HN 0.908 nan 8.370 nan 0.000 0.451 30 G N 1.137 109.934 108.800 -0.005 0.000 2.175 30 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.244 30 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.244 30 G C 0.344 175.241 174.900 -0.005 0.000 0.982 30 G CA 0.117 45.213 45.100 -0.005 0.000 0.641 30 G HN 0.820 nan 8.290 nan 0.000 0.527 31 A N 0.534 123.351 122.820 -0.005 0.000 2.260 31 A HA 0.668 4.988 4.320 -0.001 0.000 0.312 31 A C 0.211 177.799 177.584 0.007 0.000 1.321 31 A CA 0.186 52.222 52.037 -0.002 0.000 0.928 31 A CB 0.487 19.480 19.000 -0.012 0.000 1.158 31 A HN 0.499 nan 8.150 nan 0.000 0.542 32 E N 2.569 122.781 120.200 0.018 0.000 2.152 32 E HA 0.371 4.721 4.350 -0.001 0.000 0.285 32 E C -0.814 175.819 176.600 0.055 0.000 1.043 32 E CA -0.265 56.154 56.400 0.031 0.000 0.839 32 E CB 0.965 30.682 29.700 0.029 0.000 1.069 32 E HN 0.574 nan 8.360 nan 0.000 0.399 33 V N 4.832 124.770 119.914 0.039 0.000 2.495 33 V HA 0.664 4.783 4.120 -0.001 0.000 0.298 33 V C -1.044 175.072 176.094 0.038 0.000 1.031 33 V CA -0.526 61.794 62.300 0.033 0.000 0.871 33 V CB 1.591 33.411 31.823 -0.005 0.000 0.988 33 V HN 0.463 nan 8.190 nan 0.000 0.432 34 V N 6.703 126.640 119.914 0.038 0.000 2.789 34 V HA 0.806 4.926 4.120 -0.001 0.000 0.311 34 V C -1.133 174.936 176.094 -0.041 0.000 1.073 34 V CA -0.287 62.030 62.300 0.027 0.000 0.921 34 V CB 2.268 34.158 31.823 0.112 0.000 1.009 34 V HN 0.893 nan 8.190 nan 0.000 0.426 35 V N 6.636 126.546 119.914 -0.007 0.000 2.384 35 V HA 0.629 4.749 4.120 -0.001 0.000 0.287 35 V C 0.023 176.142 176.094 0.042 0.000 1.020 35 V CA -0.544 61.769 62.300 0.022 0.000 0.850 35 V CB 1.404 33.255 31.823 0.047 0.000 0.987 35 V HN 0.994 nan 8.190 nan 0.000 0.436 36 K N 4.231 124.638 120.400 0.011 0.000 2.477 36 K HA 0.673 4.992 4.320 -0.001 0.000 0.255 36 K C -0.795 175.668 176.600 -0.229 0.000 0.952 36 K CA -1.035 55.213 56.287 -0.065 0.000 0.826 36 K CB 3.290 35.724 32.500 -0.110 0.000 1.331 36 K HN 0.772 nan 8.250 nan 0.000 0.437 37 R N -0.468 119.803 120.500 -0.382 0.000 2.720 37 R HA 0.545 4.884 4.340 -0.001 0.000 0.272 37 R C 0.127 176.132 176.300 -0.491 0.000 0.991 37 R CA -0.909 54.744 56.100 -0.745 0.000 1.010 37 R CB 0.705 30.551 30.300 -0.757 0.000 1.141 37 R HN 0.354 nan 8.270 nan 0.000 0.494 38 V N -1.866 117.746 119.914 -0.502 0.000 2.953 38 V HA 0.397 4.517 4.120 -0.001 0.000 0.304 38 V C -2.245 173.743 176.094 -0.176 0.000 1.073 38 V CA -2.417 59.626 62.300 -0.429 0.000 1.064 38 V CB 0.226 31.748 31.823 -0.502 0.000 1.047 38 V HN 0.682 nan 8.190 nan 0.000 0.478 39 P HA 0.186 nan 4.420 nan 0.000 0.268 39 P C -0.368 176.896 177.300 -0.060 0.000 1.204 39 P CA 0.179 63.253 63.100 -0.043 0.000 0.768 39 P CB 0.331 32.041 31.700 0.016 0.000 0.842 40 E N 1.841 121.993 120.200 -0.079 0.000 2.415 40 E HA 0.042 4.392 4.350 -0.001 0.000 0.262 40 E C 0.470 177.010 176.600 -0.099 0.000 1.038 40 E CA 0.773 57.120 56.400 -0.089 0.000 0.921 40 E CB 0.170 29.719 29.700 -0.250 0.000 0.950 40 E HN 0.298 nan 8.360 nan 0.000 0.438 41 T N 3.409 117.906 114.554 -0.095 0.000 3.000 41 T HA 0.121 4.471 4.350 -0.001 0.000 0.248 41 T C 0.422 175.102 174.700 -0.034 0.000 1.034 41 T CA 0.154 62.210 62.100 -0.073 0.000 1.060 41 T CB -0.051 68.756 68.868 -0.101 0.000 0.983 41 T HN 0.643 nan 8.240 nan 0.000 0.482 42 M N 2.674 122.273 119.600 -0.001 0.000 2.185 42 M HA 0.427 4.907 4.480 -0.001 0.000 0.357 42 M C -2.621 173.701 176.300 0.037 0.000 1.260 42 M CA -1.941 53.385 55.300 0.043 0.000 1.124 42 M CB 0.282 32.947 32.600 0.109 0.000 1.600 42 M HN -0.238 nan 8.290 nan 0.000 0.467 43 P HA 0.067 nan 4.420 nan 0.000 0.264 43 P C -2.261 175.075 177.300 0.060 0.000 1.179 43 P CA -0.634 62.484 63.100 0.029 0.000 0.763 43 P CB -0.450 31.269 31.700 0.032 0.000 0.806 44 P HA -0.225 nan 4.420 nan 0.000 0.217 44 P C 1.931 179.308 177.300 0.128 0.000 1.148 44 P CA 2.367 65.508 63.100 0.068 0.000 0.828 44 P CB -0.446 31.269 31.700 0.024 0.000 0.783 45 Q N -0.181 119.671 119.800 0.086 0.000 2.030 45 Q HA -0.196 4.144 4.340 -0.001 0.000 0.204 45 Q C 2.212 178.269 176.000 0.096 0.000 0.986 45 Q CA 1.995 57.846 55.803 0.080 0.000 0.843 45 Q CB -1.905 26.864 28.738 0.052 0.000 0.904 45 Q HN 0.220 nan 8.270 nan 0.000 0.420 46 L N -1.106 120.178 121.223 0.102 0.000 2.093 46 L HA 0.011 4.351 4.340 -0.001 0.000 0.208 46 L C 2.436 179.380 176.870 0.123 0.000 1.085 46 L CA 1.629 56.527 54.840 0.096 0.000 0.755 46 L CB -0.449 41.663 42.059 0.087 0.000 0.904 46 L HN 0.588 nan 8.230 nan 0.000 0.435 47 F N 1.024 120.982 119.950 0.015 0.000 2.069 47 F HA -0.296 4.231 4.527 -0.001 0.000 0.298 47 F C 2.648 178.457 175.800 0.014 0.000 1.113 47 F CA 2.312 60.315 58.000 0.006 0.000 1.214 47 F CB -0.652 38.347 39.000 -0.001 0.000 0.978 47 F HN 0.163 nan 8.300 nan 0.000 0.474 48 E N 0.673 120.982 120.200 0.182 0.000 2.058 48 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 48 E C 2.139 178.738 176.600 -0.002 0.000 0.997 48 E CA 2.326 58.771 56.400 0.074 0.000 0.801 48 E CB -1.533 28.236 29.700 0.116 0.000 0.746 48 E HN 0.527 nan 8.360 nan 0.000 0.450 49 K N -0.165 120.248 120.400 0.022 0.000 2.360 49 K HA 0.445 4.764 4.320 -0.001 0.000 0.201 49 K C 2.188 178.787 176.600 -0.002 0.000 1.046 49 K CA 1.643 57.938 56.287 0.014 0.000 0.945 49 K CB -0.473 32.044 32.500 0.028 0.000 0.750 49 K HN 0.919 nan 8.250 nan 0.000 0.464 50 A N -0.559 122.240 122.820 -0.034 0.000 2.469 50 A HA 0.551 4.871 4.320 -0.001 0.000 0.245 50 A C 1.691 179.282 177.584 0.011 0.000 1.221 50 A CA 0.710 52.742 52.037 -0.008 0.000 0.946 50 A CB 0.177 19.186 19.000 0.015 0.000 1.049 50 A HN 0.583 nan 8.150 nan 0.000 0.529 51 G N -0.313 108.411 108.800 -0.127 0.000 2.975 51 G HA2 0.429 4.388 3.960 -0.001 0.000 0.159 51 G HA3 0.429 4.388 3.960 -0.001 0.000 0.159 51 G C 1.039 175.928 174.900 -0.019 0.000 1.525 51 G CA 0.321 45.249 45.100 -0.287 0.000 1.075 51 G HN 0.467 nan 8.290 nan 0.000 0.574 52 G N -0.595 108.155 108.800 -0.084 0.000 2.609 52 G HA2 0.174 4.133 3.960 -0.001 0.000 0.167 52 G HA3 0.174 4.133 3.960 -0.001 0.000 0.167 52 G C 0.382 174.886 174.900 -0.661 0.000 1.668 52 G CA 0.664 45.630 45.100 -0.224 0.000 0.886 52 G HN 0.605 nan 8.290 nan 0.000 0.378 53 K N 0.769 121.050 120.400 -0.198 0.000 2.376 53 K HA 0.411 4.731 4.320 -0.001 0.000 0.257 53 K C -0.374 176.376 176.600 0.249 0.000 0.939 53 K CA -0.435 55.891 56.287 0.065 0.000 0.809 53 K CB 1.251 33.770 32.500 0.032 0.000 1.121 53 K HN 0.465 nan 8.250 nan 0.000 0.425 54 T N 1.485 116.160 114.554 0.201 0.000 2.919 54 T HA 0.182 4.532 4.350 -0.001 0.000 0.302 54 T C -0.175 174.580 174.700 0.090 0.000 1.031 54 T CA -0.627 61.568 62.100 0.158 0.000 1.127 54 T CB 1.002 69.939 68.868 0.115 0.000 0.952 54 T HN 0.446 nan 8.240 nan 0.000 0.540 55 Q N 1.875 121.713 119.800 0.062 0.000 2.353 55 Q HA 0.306 4.645 4.340 -0.001 0.000 0.268 55 Q C 0.608 176.633 176.000 0.042 0.000 1.045 55 Q CA -0.745 55.095 55.803 0.062 0.000 0.811 55 Q CB 2.021 30.803 28.738 0.072 0.000 1.305 55 Q HN 0.760 nan 8.270 nan 0.000 0.447 56 T N 0.889 115.472 114.554 0.048 0.000 2.904 56 T HA 0.009 4.359 4.350 -0.001 0.000 0.267 56 T C 0.732 175.455 174.700 0.037 0.000 1.059 56 T CA 0.980 63.101 62.100 0.034 0.000 1.137 56 T CB 0.072 68.956 68.868 0.027 0.000 0.879 56 T HN 0.694 nan 8.240 nan 0.000 0.467 57 A N 2.707 125.568 122.820 0.068 0.000 2.498 57 A HA 0.379 4.698 4.320 -0.001 0.000 0.239 57 A C -2.285 175.306 177.584 0.013 0.000 1.068 57 A CA -1.049 51.030 52.037 0.069 0.000 0.766 57 A CB -0.151 18.955 19.000 0.177 0.000 1.003 57 A HN 0.191 nan 8.150 nan 0.000 0.497 58 P HA 0.193 nan 4.420 nan 0.000 0.269 58 P C -0.091 177.182 177.300 -0.046 0.000 1.209 58 P CA -0.159 62.934 63.100 -0.012 0.000 0.776 58 P CB 0.675 32.379 31.700 0.006 0.000 0.876 59 V N 1.785 121.670 119.914 -0.049 0.000 2.530 59 V HA 0.608 4.727 4.120 -0.001 0.000 0.282 59 V C -0.097 175.979 176.094 -0.029 0.000 1.048 59 V CA -0.524 61.733 62.300 -0.071 0.000 0.997 59 V CB 0.281 32.066 31.823 -0.064 0.000 0.987 59 V HN 0.660 nan 8.190 nan 0.000 0.477 60 A N 4.954 127.741 122.820 -0.056 0.000 2.302 60 A HA 0.751 5.071 4.320 -0.001 0.000 0.285 60 A C 0.529 178.240 177.584 0.211 0.000 1.105 60 A CA 0.081 52.139 52.037 0.034 0.000 0.816 60 A CB 0.694 19.660 19.000 -0.058 0.000 1.067 60 A HN 1.494 nan 8.150 nan 0.000 0.489 61 T N -0.236 114.454 114.554 0.227 0.000 2.907 61 T HA 0.504 4.854 4.350 -0.001 0.000 0.284 61 T C -2.102 172.766 174.700 0.279 0.000 1.004 61 T CA -1.712 60.528 62.100 0.233 0.000 1.063 61 T CB 1.285 70.222 68.868 0.115 0.000 0.992 61 T HN 0.283 nan 8.240 nan 0.000 0.483 62 P HA -0.162 nan 4.420 nan 0.000 0.216 62 P C 1.488 178.804 177.300 0.028 0.000 1.154 62 P CA 1.190 64.172 63.100 -0.197 0.000 0.865 62 P CB 0.035 31.500 31.700 -0.393 0.000 0.789 63 Q N -0.196 119.629 119.800 0.043 0.000 2.096 63 Q HA -0.185 4.155 4.340 -0.001 0.000 0.204 63 Q C 2.063 178.125 176.000 0.103 0.000 0.982 63 Q CA 1.477 57.317 55.803 0.062 0.000 0.850 63 Q CB -1.044 27.721 28.738 0.046 0.000 0.901 63 Q HN 0.413 nan 8.270 nan 0.000 0.422 64 E N 0.155 120.440 120.200 0.141 0.000 2.187 64 E HA -0.211 4.139 4.350 -0.001 0.000 0.199 64 E C 1.738 178.501 176.600 0.272 0.000 1.004 64 E CA 0.977 57.493 56.400 0.194 0.000 0.813 64 E CB -0.257 29.593 29.700 0.249 0.000 0.736 64 E HN 0.367 nan 8.360 nan 0.000 0.468 65 L N 0.118 121.493 121.223 0.253 0.000 2.187 65 L HA -0.199 4.140 4.340 -0.001 0.000 0.213 65 L C 2.550 179.566 176.870 0.243 0.000 1.100 65 L CA 0.914 55.914 54.840 0.268 0.000 0.765 65 L CB -0.735 41.443 42.059 0.198 0.000 0.904 65 L HN 0.161 nan 8.230 nan 0.000 0.437 66 A N 0.000 122.914 122.820 0.156 0.000 2.024 66 A HA -0.205 4.115 4.320 -0.001 0.000 0.220 66 A C 1.651 179.265 177.584 0.049 0.000 1.164 66 A CA 1.769 53.866 52.037 0.100 0.000 0.643 66 A CB -0.392 18.650 19.000 0.071 0.000 0.806 66 A HN 0.380 nan 8.150 nan 0.000 0.451 67 D N -1.885 118.512 120.400 -0.004 0.000 2.349 67 D HA 0.116 4.756 4.640 -0.001 0.000 0.224 67 D C -0.410 175.631 176.300 -0.432 0.000 1.029 67 D CA 0.521 54.384 54.000 -0.229 0.000 0.879 67 D CB -0.091 40.497 40.800 -0.354 0.000 0.906 67 D HN 0.553 nan 8.370 nan 0.000 0.528 68 Y N 0.289 120.593 120.300 0.008 0.000 2.487 68 Y HA 0.223 4.773 4.550 -0.001 0.000 0.337 68 Y C 1.342 177.242 175.900 -0.001 0.000 1.076 68 Y CA -0.920 57.177 58.100 -0.004 0.000 1.115 68 Y CB 1.489 39.937 38.460 -0.020 0.000 1.235 68 Y HN -0.288 nan 8.280 nan 0.000 0.468 69 D N 0.923 121.408 120.400 0.141 0.000 2.271 69 D HA 0.204 4.844 4.640 -0.001 0.000 0.206 69 D C -0.025 176.318 176.300 0.072 0.000 0.967 69 D CA 0.684 54.730 54.000 0.076 0.000 0.867 69 D CB 0.523 41.347 40.800 0.039 0.000 0.960 69 D HN 0.450 nan 8.370 nan 0.000 0.509 70 A N 0.568 123.439 122.820 0.086 0.000 2.455 70 A HA 0.654 4.973 4.320 -0.001 0.000 0.300 70 A C -1.151 176.427 177.584 -0.010 0.000 1.040 70 A CA -0.552 51.507 52.037 0.035 0.000 0.697 70 A CB 1.458 20.458 19.000 0.000 0.000 1.265 70 A HN 0.009 nan 8.150 nan 0.000 0.407 71 I N 2.527 123.073 120.570 -0.040 0.000 2.466 71 I HA 0.421 4.591 4.170 -0.001 0.000 0.289 71 I C -0.909 175.072 176.117 -0.226 0.000 1.026 71 I CA -0.295 60.852 61.300 -0.256 0.000 1.078 71 I CB 1.924 39.671 38.000 -0.421 0.000 1.249 71 I HN 0.504 nan 8.210 nan 0.000 0.429 72 I N 6.020 126.446 120.570 -0.239 0.000 2.362 72 I HA 0.384 4.553 4.170 -0.001 0.000 0.289 72 I C -0.948 175.181 176.117 0.021 0.000 0.994 72 I CA -0.365 60.960 61.300 0.042 0.000 1.158 72 I CB 1.004 39.082 38.000 0.129 0.000 1.315 72 I HN 0.332 nan 8.210 nan 0.000 0.451 73 F N 3.821 123.872 119.950 0.169 0.000 2.427 73 F HA 0.650 5.177 4.527 -0.001 0.000 0.346 73 F C 0.835 176.427 175.800 -0.347 0.000 1.120 73 F CA -0.624 57.372 58.000 -0.006 0.000 1.033 73 F CB 1.949 40.948 39.000 -0.001 0.000 1.126 73 F HN 0.401 nan 8.300 nan 0.000 0.462 74 G N 1.257 109.763 108.800 -0.489 0.000 2.461 74 G HA2 0.694 4.653 3.960 -0.001 0.000 0.323 74 G HA3 0.694 4.653 3.960 -0.001 0.000 0.323 74 G C -1.327 173.343 174.900 -0.384 0.000 1.229 74 G CA -0.670 43.690 45.100 -1.233 0.000 0.941 74 G HN 0.556 nan 8.290 nan 0.000 0.477 75 T N 1.854 116.239 114.554 -0.281 0.000 2.932 75 T HA 0.598 4.947 4.350 -0.001 0.000 0.318 75 T C -3.081 171.612 174.700 -0.012 0.000 1.265 75 T CA -1.212 60.866 62.100 -0.038 0.000 1.036 75 T CB 2.738 71.598 68.868 -0.014 0.000 1.209 75 T HN 0.410 nan 8.240 nan 0.000 0.484 76 P HA 0.199 nan 4.420 nan 0.000 0.272 76 P C 0.012 177.322 177.300 0.016 0.000 1.223 76 P CA -0.081 63.050 63.100 0.051 0.000 0.784 76 P CB 0.441 32.202 31.700 0.102 0.000 0.923 77 T N 2.497 117.041 114.554 -0.017 0.000 2.898 77 T HA 0.175 4.525 4.350 -0.001 0.000 0.301 77 T C 0.152 174.800 174.700 -0.087 0.000 1.049 77 T CA -0.343 61.731 62.100 -0.042 0.000 1.095 77 T CB -0.212 68.633 68.868 -0.039 0.000 0.976 77 T HN 0.214 nan 8.240 nan 0.000 0.539 78 R N 3.698 124.138 120.500 -0.100 0.000 2.407 78 R HA 0.222 4.562 4.340 -0.001 0.000 0.298 78 R C -0.676 175.566 176.300 -0.096 0.000 1.166 78 R CA -0.622 55.343 56.100 -0.226 0.000 1.006 78 R CB -0.072 30.136 30.300 -0.153 0.000 1.145 78 R HN 0.793 nan 8.270 nan 0.000 0.538 79 F N 1.423 121.371 119.950 -0.003 0.000 3.027 79 F HA -0.263 4.264 4.527 -0.001 0.000 0.276 79 F C 1.348 177.136 175.800 -0.021 0.000 0.967 79 F CA 1.363 59.356 58.000 -0.010 0.000 0.929 79 F CB -1.950 37.045 39.000 -0.010 0.000 0.873 79 F HN 0.909 nan 8.300 nan 0.000 0.787 80 G N -1.019 107.841 108.800 0.099 0.000 2.162 80 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.260 80 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.260 80 G C 0.202 175.105 174.900 0.004 0.000 0.976 80 G CA 0.356 45.479 45.100 0.038 0.000 0.655 80 G HN 0.628 nan 8.290 nan 0.000 0.533 81 N N -0.328 118.378 118.700 0.011 0.000 2.531 81 N HA 0.732 5.472 4.740 -0.001 0.000 0.290 81 N C 0.791 176.279 175.510 -0.036 0.000 1.257 81 N CA -0.460 52.578 53.050 -0.020 0.000 0.863 81 N CB 0.646 39.130 38.487 -0.004 0.000 1.320 81 N HN 0.512 nan 8.380 nan 0.000 0.538 82 M N -0.613 118.958 119.600 -0.048 0.000 2.245 82 M HA 0.243 4.722 4.480 -0.001 0.000 0.312 82 M C 0.438 176.714 176.300 -0.039 0.000 1.070 82 M CA -0.302 54.972 55.300 -0.045 0.000 1.162 82 M CB 0.099 32.669 32.600 -0.050 0.000 1.448 82 M HN 0.485 nan 8.290 nan 0.000 0.446 83 S N 1.300 116.979 115.700 -0.034 0.000 2.584 83 S HA 0.288 4.758 4.470 -0.001 0.000 0.270 83 S C 1.172 175.706 174.600 -0.110 0.000 1.346 83 S CA -0.421 57.738 58.200 -0.067 0.000 1.018 83 S CB 0.826 63.992 63.200 -0.057 0.000 0.899 83 S HN 0.911 nan 8.310 nan 0.000 0.542 84 G N 1.181 109.907 108.800 -0.124 0.000 2.432 84 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.219 84 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.219 84 G C 1.535 176.338 174.900 -0.163 0.000 1.135 84 G CA 0.790 45.822 45.100 -0.114 0.000 0.767 84 G HN 0.831 nan 8.290 nan 0.000 0.550 85 Q N -0.353 119.256 119.800 -0.318 0.000 2.187 85 Q HA 0.059 4.399 4.340 -0.001 0.000 0.199 85 Q C 2.297 178.181 176.000 -0.193 0.000 0.957 85 Q CA 1.112 56.701 55.803 -0.356 0.000 0.857 85 Q CB -0.619 27.701 28.738 -0.696 0.000 0.929 85 Q HN 0.472 nan 8.270 nan 0.000 0.453 86 M N 1.276 120.775 119.600 -0.168 0.000 2.175 86 M HA -0.045 4.435 4.480 -0.001 0.000 0.264 86 M C 2.129 178.464 176.300 0.058 0.000 1.063 86 M CA 1.549 56.842 55.300 -0.012 0.000 1.119 86 M CB -0.202 32.399 32.600 0.002 0.000 1.377 86 M HN 0.088 nan 8.290 nan 0.000 0.415 87 R N -0.535 119.961 120.500 -0.007 0.000 2.062 87 R HA -0.056 4.284 4.340 -0.001 0.000 0.231 87 R C 1.937 178.244 176.300 0.012 0.000 1.136 87 R CA 2.499 58.596 56.100 -0.005 0.000 0.948 87 R CB -1.239 29.040 30.300 -0.035 0.000 0.845 87 R HN 0.429 nan 8.270 nan 0.000 0.430 88 T N 0.701 115.253 114.554 -0.002 0.000 2.699 88 T HA -0.191 4.159 4.350 -0.001 0.000 0.268 88 T C 1.459 176.184 174.700 0.041 0.000 1.036 88 T CA 1.716 63.816 62.100 -0.000 0.000 1.147 88 T CB -0.483 68.373 68.868 -0.021 0.000 0.862 88 T HN 0.290 nan 8.240 nan 0.000 0.446 89 F N 1.275 121.194 119.950 -0.052 0.000 2.102 89 F HA -0.005 4.522 4.527 -0.001 0.000 0.298 89 F C 1.921 177.728 175.800 0.010 0.000 1.105 89 F CA 1.193 59.180 58.000 -0.021 0.000 1.239 89 F CB -0.310 38.679 39.000 -0.019 0.000 0.991 89 F HN 0.053 nan 8.300 nan 0.000 0.474 90 L N -0.133 121.186 121.223 0.159 0.000 2.217 90 L HA -0.175 4.165 4.340 -0.001 0.000 0.211 90 L C 1.682 178.544 176.870 -0.013 0.000 1.107 90 L CA 0.944 55.832 54.840 0.079 0.000 0.783 90 L CB -0.766 41.366 42.059 0.122 0.000 0.919 90 L HN 0.027 nan 8.230 nan 0.000 0.442 91 D N -0.205 120.174 120.400 -0.036 0.000 2.354 91 D HA -0.153 4.487 4.640 -0.001 0.000 0.216 91 D C 1.894 178.143 176.300 -0.084 0.000 0.970 91 D CA 0.796 54.760 54.000 -0.060 0.000 0.905 91 D CB 0.004 40.769 40.800 -0.058 0.000 0.903 91 D HN 0.329 nan 8.370 nan 0.000 0.508 92 Q N -0.666 119.046 119.800 -0.148 0.000 2.360 92 Q HA 0.046 4.385 4.340 -0.001 0.000 0.202 92 Q C 1.266 177.189 176.000 -0.129 0.000 0.915 92 Q CA 0.379 56.081 55.803 -0.169 0.000 0.943 92 Q CB -0.031 28.542 28.738 -0.276 0.000 1.064 92 Q HN 0.356 nan 8.270 nan 0.000 0.511 93 T N -3.617 110.904 114.554 -0.054 0.000 3.235 93 T HA 0.206 4.556 4.350 -0.001 0.000 0.251 93 T C 1.613 176.446 174.700 0.222 0.000 1.060 93 T CA 0.332 62.485 62.100 0.089 0.000 0.949 93 T CB 0.158 69.126 68.868 0.167 0.000 1.020 93 T HN 0.202 nan 8.240 nan 0.000 0.564 94 G N 1.998 110.863 108.800 0.108 0.000 2.476 94 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.218 94 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.218 94 G C 1.537 176.570 174.900 0.222 0.000 1.164 94 G CA 0.582 45.757 45.100 0.125 0.000 0.768 94 G HN 0.612 nan 8.290 nan 0.000 0.560 95 G N 1.005 109.893 108.800 0.147 0.000 2.459 95 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.217 95 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.217 95 G C 1.826 176.826 174.900 0.166 0.000 1.183 95 G CA 0.906 46.086 45.100 0.133 0.000 0.776 95 G HN 0.421 nan 8.290 nan 0.000 0.552 96 L N -1.168 120.169 121.223 0.189 0.000 2.021 96 L HA -0.166 4.174 4.340 -0.001 0.000 0.215 96 L C 2.650 179.700 176.870 0.300 0.000 1.074 96 L CA 1.952 56.929 54.840 0.228 0.000 0.760 96 L CB -0.547 41.662 42.059 0.249 0.000 0.889 96 L HN 0.527 nan 8.230 nan 0.000 0.433 97 W N 0.835 122.243 121.300 0.180 0.000 2.358 97 W HA -0.191 4.469 4.660 -0.001 0.000 0.303 97 W C 2.479 179.021 176.519 0.038 0.000 1.208 97 W CA 1.662 59.035 57.345 0.046 0.000 1.274 97 W CB -0.085 29.251 29.460 -0.207 0.000 1.138 97 W HN 0.092 nan 8.180 nan 0.000 0.515 98 A N -0.138 122.809 122.820 0.211 0.000 2.015 98 A HA -0.143 4.177 4.320 -0.001 0.000 0.219 98 A C 1.994 179.478 177.584 -0.166 0.000 1.163 98 A CA 1.972 53.996 52.037 -0.022 0.000 0.646 98 A CB -1.197 17.936 19.000 0.223 0.000 0.806 98 A HN 0.376 nan 8.150 nan 0.000 0.448 99 S N -2.135 113.523 115.700 -0.071 0.000 2.556 99 S HA 0.397 4.867 4.470 -0.001 0.000 0.216 99 S C 1.271 175.817 174.600 -0.090 0.000 0.970 99 S CA 0.969 59.129 58.200 -0.068 0.000 0.912 99 S CB -0.222 62.974 63.200 -0.007 0.000 0.790 99 S HN 1.879 nan 8.310 nan 0.000 0.504 100 G N 0.925 109.650 108.800 -0.126 0.000 2.176 100 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.252 100 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.252 100 G C 0.899 175.841 174.900 0.070 0.000 1.024 100 G CA 0.119 45.178 45.100 -0.069 0.000 0.755 100 G HN 1.155 nan 8.290 nan 0.000 0.507 101 A N -0.800 122.078 122.820 0.096 0.000 2.019 101 A HA 0.288 4.608 4.320 -0.001 0.000 0.219 101 A C 2.184 179.853 177.584 0.141 0.000 1.164 101 A CA 1.690 53.793 52.037 0.110 0.000 0.644 101 A CB -0.132 18.932 19.000 0.106 0.000 0.805 101 A HN 0.928 nan 8.150 nan 0.000 0.449 102 L N -2.280 119.060 121.223 0.195 0.000 2.640 102 L HA 0.202 4.541 4.340 -0.001 0.000 0.230 102 L C 0.452 177.418 176.870 0.161 0.000 1.123 102 L CA -0.574 54.366 54.840 0.166 0.000 0.900 102 L CB -0.250 41.882 42.059 0.121 0.000 1.146 102 L HN 0.390 nan 8.230 nan 0.000 0.484 103 Y N 1.660 122.010 120.300 0.082 0.000 2.805 103 Y HA 0.154 4.704 4.550 -0.001 0.000 0.331 103 Y C 1.521 177.445 175.900 0.040 0.000 1.241 103 Y CA 1.230 59.359 58.100 0.049 0.000 1.546 103 Y CB 0.598 39.053 38.460 -0.008 0.000 1.248 103 Y HN 0.284 nan 8.280 nan 0.000 0.559 104 G N 3.797 112.362 108.800 -0.391 0.000 2.189 104 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.267 104 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.267 104 G C 0.310 175.180 174.900 -0.049 0.000 0.975 104 G CA 0.356 45.361 45.100 -0.159 0.000 0.644 104 G HN 0.579 nan 8.290 nan 0.000 0.537 105 K N 0.030 120.422 120.400 -0.013 0.000 2.202 105 K HA 0.554 4.874 4.320 -0.001 0.000 0.264 105 K C 0.794 177.401 176.600 0.012 0.000 1.010 105 K CA -0.607 55.694 56.287 0.023 0.000 0.940 105 K CB 0.951 33.490 32.500 0.065 0.000 0.983 105 K HN 0.203 nan 8.250 nan 0.000 0.475 106 L N 1.974 123.205 121.223 0.013 0.000 2.416 106 L HA 0.248 4.587 4.340 -0.001 0.000 0.272 106 L C 0.106 177.013 176.870 0.063 0.000 1.161 106 L CA -0.189 54.653 54.840 0.003 0.000 0.845 106 L CB 0.856 42.895 42.059 -0.033 0.000 1.119 106 L HN 0.708 nan 8.230 nan 0.000 0.464 107 A N 2.810 125.679 122.820 0.083 0.000 2.435 107 A HA 0.801 5.120 4.320 -0.001 0.000 0.304 107 A C -0.765 176.945 177.584 0.210 0.000 1.064 107 A CA -0.422 51.746 52.037 0.218 0.000 0.727 107 A CB 2.114 21.285 19.000 0.286 0.000 1.284 107 A HN 0.523 nan 8.150 nan 0.000 0.415 108 S N -0.386 115.524 115.700 0.349 0.000 2.537 108 S HA 0.673 5.143 4.470 -0.001 0.000 0.270 108 S C -1.536 173.368 174.600 0.507 0.000 1.142 108 S CA -0.060 58.366 58.200 0.377 0.000 0.870 108 S CB 1.653 65.014 63.200 0.270 0.000 1.112 108 S HN 2.097 nan 8.310 nan 0.000 0.466 109 V N 4.534 124.754 119.914 0.511 0.000 2.914 109 V HA 1.004 5.124 4.120 -0.001 0.000 0.314 109 V C -1.652 174.688 176.094 0.409 0.000 1.084 109 V CA -0.753 61.792 62.300 0.409 0.000 0.963 109 V CB 1.543 33.510 31.823 0.239 0.000 1.025 109 V HN 0.880 nan 8.190 nan 0.000 0.432 110 F N 3.117 123.164 119.950 0.162 0.000 2.613 110 F HA 0.981 5.508 4.527 -0.000 0.000 0.314 110 F C -0.266 175.585 175.800 0.085 0.000 1.075 110 F CA -0.124 57.939 58.000 0.105 0.000 0.945 110 F CB 1.392 40.444 39.000 0.086 0.000 1.310 110 F HN 0.812 nan 8.300 nan 0.000 0.467 111 S N 0.491 116.256 115.700 0.108 0.000 2.819 111 S HA 0.869 5.339 4.470 -0.001 0.000 0.299 111 S C -1.194 173.451 174.600 0.076 0.000 1.192 111 S CA -0.526 57.677 58.200 0.006 0.000 0.847 111 S CB 1.335 64.518 63.200 -0.027 0.000 1.224 111 S HN 1.286 nan 8.310 nan 0.000 0.537 112 S N -0.106 115.614 115.700 0.033 0.000 2.533 112 S HA 0.796 5.265 4.470 -0.001 0.000 0.271 112 S C -1.121 173.471 174.600 -0.013 0.000 1.143 112 S CA 0.039 58.255 58.200 0.026 0.000 0.891 112 S CB 1.322 64.552 63.200 0.051 0.000 1.105 112 S HN 1.581 nan 8.310 nan 0.000 0.468 113 T N 0.687 115.217 114.554 -0.040 0.000 2.841 113 T HA 0.760 5.110 4.350 -0.001 0.000 0.296 113 T C 1.240 175.889 174.700 -0.085 0.000 1.166 113 T CA 0.047 62.115 62.100 -0.052 0.000 1.007 113 T CB 0.619 69.469 68.868 -0.029 0.000 1.253 113 T HN 1.599 nan 8.240 nan 0.000 0.511 114 G N 1.495 110.249 108.800 -0.077 0.000 2.808 114 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.470 114 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.470 114 G C 0.854 175.709 174.900 -0.074 0.000 1.041 114 G CA 3.121 48.182 45.100 -0.065 0.000 0.839 114 G HN 2.056 nan 8.290 nan 0.000 0.825 115 T N -2.975 111.551 114.554 -0.047 0.000 6.612 115 T HA -0.029 4.320 4.350 -0.001 0.000 0.283 115 T C 2.600 177.293 174.700 -0.011 0.000 2.163 115 T CA 2.036 64.122 62.100 -0.023 0.000 3.679 115 T CB -1.629 67.230 68.868 -0.014 0.000 0.943 115 T HN 2.773 nan 8.240 nan 0.000 0.647 116 G N 0.618 109.410 108.800 -0.013 0.000 2.358 116 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.224 116 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.224 116 G C 0.540 175.445 174.900 0.007 0.000 1.073 116 G CA 0.453 45.552 45.100 -0.002 0.000 0.635 116 G HN 1.678 nan 8.290 nan 0.000 0.509 117 G N -0.015 108.792 108.800 0.012 0.000 2.299 117 G HA2 0.514 4.474 3.960 -0.001 0.000 0.256 117 G HA3 0.514 4.474 3.960 -0.001 0.000 0.256 117 G C 1.444 176.357 174.900 0.021 0.000 1.259 117 G CA 1.813 46.926 45.100 0.021 0.000 0.943 117 G HN 2.071 nan 8.290 nan 0.000 0.479 118 G N 1.873 110.683 108.800 0.016 0.000 2.179 118 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.220 118 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.220 118 G C 1.189 176.081 174.900 -0.012 0.000 0.990 118 G CA 0.866 45.970 45.100 0.006 0.000 0.646 118 G HN 1.061 nan 8.290 nan 0.000 0.517 119 Q N 0.034 119.832 119.800 -0.002 0.000 2.167 119 Q HA 0.069 4.409 4.340 -0.001 0.000 0.202 119 Q C 1.901 177.896 176.000 -0.008 0.000 0.970 119 Q CA 1.677 57.479 55.803 -0.002 0.000 0.855 119 Q CB -0.258 28.489 28.738 0.015 0.000 0.911 119 Q HN 0.638 nan 8.270 nan 0.000 0.438 120 E N 0.586 120.786 120.200 -0.001 0.000 2.051 120 E HA -0.102 4.247 4.350 -0.001 0.000 0.189 120 E C 2.276 178.754 176.600 -0.203 0.000 0.979 120 E CA 0.768 57.153 56.400 -0.026 0.000 0.803 120 E CB 0.121 29.855 29.700 0.056 0.000 0.761 120 E HN 0.370 nan 8.360 nan 0.000 0.451 121 Q N 0.231 119.943 119.800 -0.146 0.000 2.226 121 Q HA -0.095 4.245 4.340 -0.001 0.000 0.204 121 Q C 2.167 178.061 176.000 -0.177 0.000 0.975 121 Q CA 1.248 56.952 55.803 -0.166 0.000 0.866 121 Q CB -0.332 28.353 28.738 -0.088 0.000 0.915 121 Q HN 0.273 nan 8.270 nan 0.000 0.440 122 T N 1.495 115.964 114.554 -0.140 0.000 2.777 122 T HA -0.049 4.300 4.350 -0.001 0.000 0.266 122 T C 2.051 176.627 174.700 -0.206 0.000 1.040 122 T CA 0.825 62.846 62.100 -0.132 0.000 1.141 122 T CB -0.114 68.703 68.868 -0.084 0.000 0.868 122 T HN 0.187 nan 8.240 nan 0.000 0.444 123 I N 0.815 121.217 120.570 -0.280 0.000 2.202 123 I HA -0.154 4.016 4.170 -0.001 0.000 0.242 123 I C 2.806 178.428 176.117 -0.824 0.000 1.091 123 I CA 1.086 62.122 61.300 -0.441 0.000 1.368 123 I CB -0.587 37.184 38.000 -0.382 0.000 1.058 123 I HN 0.200 nan 8.210 nan 0.000 0.410 124 T N 0.132 114.171 114.554 -0.858 0.000 2.746 124 T HA -0.149 4.200 4.350 -0.001 0.000 0.267 124 T C 1.998 176.496 174.700 -0.336 0.000 1.039 124 T CA 1.928 63.525 62.100 -0.838 0.000 1.142 124 T CB -0.182 68.273 68.868 -0.688 0.000 0.866 124 T HN 0.517 nan 8.240 nan 0.000 0.444 125 S N 0.132 115.688 115.700 -0.240 0.000 2.496 125 S HA -0.021 4.449 4.470 -0.001 0.000 0.224 125 S C 2.017 176.565 174.600 -0.087 0.000 0.996 125 S CA 0.800 58.932 58.200 -0.113 0.000 0.927 125 S CB -0.490 62.651 63.200 -0.098 0.000 0.774 125 S HN 0.378 nan 8.310 nan 0.000 0.524 126 T N 1.100 115.572 114.554 -0.136 0.000 2.777 126 T HA -0.032 4.318 4.350 -0.001 0.000 0.266 126 T C 1.224 175.945 174.700 0.034 0.000 1.040 126 T CA 1.103 63.144 62.100 -0.098 0.000 1.141 126 T CB -0.384 68.403 68.868 -0.136 0.000 0.868 126 T HN 0.503 nan 8.240 nan 0.000 0.444 127 W N 2.086 123.341 121.300 -0.075 0.000 2.321 127 W HA -0.131 4.528 4.660 -0.001 0.000 0.306 127 W C 2.604 179.117 176.519 -0.010 0.000 1.217 127 W CA 0.813 58.134 57.345 -0.040 0.000 1.257 127 W CB -1.833 27.618 29.460 -0.016 0.000 1.145 127 W HN 0.273 nan 8.180 nan 0.000 0.509 128 T N -0.205 114.485 114.554 0.228 0.000 2.624 128 T HA -0.239 4.111 4.350 -0.001 0.000 0.268 128 T C 1.702 176.512 174.700 0.184 0.000 1.041 128 T CA 2.805 65.013 62.100 0.180 0.000 1.159 128 T CB -0.864 68.058 68.868 0.090 0.000 0.863 128 T HN 0.073 nan 8.240 nan 0.000 0.434 129 T N 2.310 116.899 114.554 0.058 0.000 2.788 129 T HA 0.065 4.414 4.350 -0.001 0.000 0.268 129 T C 1.989 176.793 174.700 0.174 0.000 1.044 129 T CA 0.801 62.914 62.100 0.022 0.000 1.139 129 T CB -0.432 68.407 68.868 -0.047 0.000 0.867 129 T HN 0.281 nan 8.240 nan 0.000 0.454 130 L N 0.776 122.064 121.223 0.108 0.000 2.083 130 L HA -0.050 4.289 4.340 -0.001 0.000 0.209 130 L C 3.007 179.987 176.870 0.184 0.000 1.083 130 L CA 1.181 56.089 54.840 0.114 0.000 0.752 130 L CB -0.750 41.322 42.059 0.022 0.000 0.899 130 L HN 0.235 nan 8.230 nan 0.000 0.433 131 A N -1.171 121.760 122.820 0.184 0.000 2.067 131 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 131 A C 2.035 179.728 177.584 0.182 0.000 1.158 131 A CA 0.966 53.086 52.037 0.138 0.000 0.661 131 A CB -0.734 18.336 19.000 0.116 0.000 0.801 131 A HN 0.449 nan 8.150 nan 0.000 0.452 132 H N -1.606 117.546 119.070 0.138 0.000 2.462 132 H HA -0.047 4.509 4.556 -0.001 0.000 0.292 132 H C 1.028 176.523 175.328 0.278 0.000 1.049 132 H CA 1.188 57.335 56.048 0.165 0.000 1.334 132 H CB 0.021 29.812 29.762 0.048 0.000 1.404 132 H HN 0.632 nan 8.280 nan 0.000 0.544 133 H N -0.151 119.143 119.070 0.374 0.000 2.547 133 H HA 0.040 4.596 4.556 -0.001 0.000 0.266 133 H C 1.245 176.639 175.328 0.110 0.000 0.988 133 H CA 0.588 56.825 56.048 0.316 0.000 1.147 133 H CB 0.412 30.323 29.762 0.247 0.000 1.365 133 H HN 0.520 nan 8.280 nan 0.000 0.589 134 G N 1.713 110.569 108.800 0.094 0.000 2.249 134 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.273 134 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.273 134 G C 0.366 175.029 174.900 -0.395 0.000 1.036 134 G CA 0.214 45.139 45.100 -0.293 0.000 0.824 134 G HN 0.270 nan 8.290 nan 0.000 0.504 135 M N -0.278 119.258 119.600 -0.108 0.000 2.243 135 M HA 0.302 4.782 4.480 -0.001 0.000 0.341 135 M C 0.818 177.050 176.300 -0.115 0.000 1.130 135 M CA -0.174 55.078 55.300 -0.080 0.000 1.162 135 M CB 1.179 33.804 32.600 0.041 0.000 1.497 135 M HN -0.093 nan 8.290 nan 0.000 0.456 136 V N 4.745 124.594 119.914 -0.108 0.000 2.405 136 V HA 0.174 4.294 4.120 -0.001 0.000 0.264 136 V C 0.220 176.246 176.094 -0.112 0.000 1.048 136 V CA -0.129 62.104 62.300 -0.112 0.000 0.966 136 V CB -0.039 31.730 31.823 -0.091 0.000 1.015 136 V HN 0.597 nan 8.190 nan 0.000 0.477 137 I N 5.691 126.150 120.570 -0.185 0.000 2.416 137 I HA 0.264 4.434 4.170 -0.001 0.000 0.288 137 I C 0.021 175.968 176.117 -0.283 0.000 1.051 137 I CA 0.062 61.179 61.300 -0.306 0.000 1.375 137 I CB 1.524 39.157 38.000 -0.611 0.000 1.407 137 I HN 0.454 nan 8.210 nan 0.000 0.516 138 V N 9.165 128.984 119.914 -0.157 0.000 2.326 138 V HA 0.578 4.698 4.120 -0.001 0.000 0.281 138 V C -2.377 173.784 176.094 0.112 0.000 1.015 138 V CA -1.815 60.467 62.300 -0.030 0.000 0.823 138 V CB 1.450 33.262 31.823 -0.018 0.000 1.009 138 V HN 0.521 nan 8.190 nan 0.000 0.436 139 P HA 0.385 nan 4.420 nan 0.000 0.278 139 P C 0.821 178.303 177.300 0.303 0.000 1.258 139 P CA -0.409 62.880 63.100 0.316 0.000 0.811 139 P CB 1.428 33.304 31.700 0.293 0.000 1.063 140 I N -3.799 116.915 120.570 0.239 0.000 3.941 140 I HA 0.303 4.473 4.170 -0.001 0.000 0.321 140 I C 1.132 177.233 176.117 -0.026 0.000 1.284 140 I CA 0.125 61.528 61.300 0.171 0.000 1.226 140 I CB -0.662 37.461 38.000 0.206 0.000 1.045 140 I HN 0.501 nan 8.210 nan 0.000 0.420 141 G N 2.294 111.050 108.800 -0.073 0.000 2.582 141 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.288 141 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.288 141 G C -0.202 174.482 174.900 -0.359 0.000 1.247 141 G CA 0.767 45.796 45.100 -0.118 0.000 0.972 141 G HN 0.481 nan 8.290 nan 0.000 0.557 142 Y N 1.532 121.739 120.300 -0.155 0.000 2.734 142 Y HA 0.531 5.081 4.550 -0.001 0.000 0.278 142 Y C 2.196 177.939 175.900 -0.260 0.000 1.108 142 Y CA 0.724 58.672 58.100 -0.253 0.000 1.211 142 Y CB 0.213 38.584 38.460 -0.149 0.000 1.182 142 Y HN 0.755 nan 8.280 nan 0.000 0.547 143 A N 0.686 123.350 122.820 -0.261 0.000 1.933 143 A HA 0.044 4.364 4.320 -0.001 0.000 0.218 143 A C 1.665 178.952 177.584 -0.495 0.000 1.175 143 A CA 1.083 52.892 52.037 -0.380 0.000 0.628 143 A CB -0.609 18.047 19.000 -0.573 0.000 0.814 143 A HN 0.326 nan 8.150 nan 0.000 0.444 144 A N 0.285 122.710 122.820 -0.659 0.000 2.457 144 A HA 0.386 4.706 4.320 -0.001 0.000 0.298 144 A C 0.917 178.314 177.584 -0.310 0.000 1.288 144 A CA -0.416 51.321 52.037 -0.499 0.000 0.956 144 A CB 0.081 18.807 19.000 -0.457 0.000 1.135 144 A HN 0.384 nan 8.150 nan 0.000 0.535 145 Q N 1.798 121.511 119.800 -0.145 0.000 2.297 145 Q HA -0.199 4.141 4.340 -0.001 0.000 0.208 145 Q C 1.063 177.047 176.000 -0.025 0.000 0.981 145 Q CA 1.730 57.548 55.803 0.025 0.000 0.876 145 Q CB -0.130 28.683 28.738 0.125 0.000 0.921 145 Q HN 0.919 nan 8.270 nan 0.000 0.446 146 E N 0.467 120.610 120.200 -0.094 0.000 2.204 146 E HA -0.097 4.252 4.350 -0.001 0.000 0.195 146 E C 1.847 178.370 176.600 -0.127 0.000 0.990 146 E CA 0.394 56.751 56.400 -0.072 0.000 0.821 146 E CB -0.251 29.407 29.700 -0.069 0.000 0.750 146 E HN 0.303 nan 8.360 nan 0.000 0.477 147 L N -0.442 120.610 121.223 -0.285 0.000 2.349 147 L HA -0.140 4.200 4.340 -0.001 0.000 0.220 147 L C 1.369 178.059 176.870 -0.300 0.000 1.130 147 L CA 0.886 55.514 54.840 -0.352 0.000 0.791 147 L CB -0.268 41.471 42.059 -0.533 0.000 0.918 147 L HN 0.201 nan 8.230 nan 0.000 0.444 148 F N -1.272 118.714 119.950 0.059 0.000 2.743 148 F HA 0.008 4.535 4.527 -0.001 0.000 0.297 148 F C 1.045 176.855 175.800 0.017 0.000 1.131 148 F CA -0.373 57.650 58.000 0.038 0.000 1.426 148 F CB -0.002 39.006 39.000 0.012 0.000 1.116 148 F HN -0.035 nan 8.300 nan 0.000 0.583 149 D N 1.325 121.801 120.400 0.126 0.000 2.374 149 D HA 0.084 4.724 4.640 -0.001 0.000 0.240 149 D C 0.616 176.949 176.300 0.054 0.000 1.229 149 D CA 0.047 54.096 54.000 0.082 0.000 0.895 149 D CB 1.071 41.902 40.800 0.051 0.000 1.046 149 D HN 0.090 nan 8.370 nan 0.000 0.498 150 V N 1.957 121.907 119.914 0.059 0.000 3.170 150 V HA 0.169 4.289 4.120 -0.001 0.000 0.354 150 V C 1.265 177.377 176.094 0.029 0.000 1.350 150 V CA 0.451 62.776 62.300 0.041 0.000 1.244 150 V CB -0.371 31.480 31.823 0.046 0.000 1.222 150 V HN 0.442 nan 8.190 nan 0.000 0.478 151 S N 0.120 115.836 115.700 0.027 0.000 2.503 151 S HA 0.167 4.637 4.470 -0.001 0.000 0.217 151 S C 0.740 175.348 174.600 0.014 0.000 0.999 151 S CA 0.192 58.404 58.200 0.019 0.000 0.914 151 S CB -0.198 63.013 63.200 0.019 0.000 0.782 151 S HN 0.915 nan 8.310 nan 0.000 0.520 152 Q N 0.755 120.563 119.800 0.014 0.000 2.451 152 Q HA 0.691 5.031 4.340 -0.001 0.000 0.281 152 Q C -0.537 175.468 176.000 0.008 0.000 1.099 152 Q CA -1.302 54.506 55.803 0.009 0.000 0.806 152 Q CB 2.000 30.743 28.738 0.007 0.000 1.419 152 Q HN 0.191 nan 8.270 nan 0.000 0.427 153 V N -0.358 119.559 119.914 0.006 0.000 2.740 153 V HA 0.551 4.671 4.120 -0.001 0.000 0.303 153 V C -0.264 175.832 176.094 0.002 0.000 1.054 153 V CA -0.215 62.087 62.300 0.004 0.000 1.106 153 V CB 0.808 32.632 31.823 0.002 0.000 0.957 153 V HN 0.945 nan 8.190 nan 0.000 0.486 154 R N 3.145 123.644 120.500 -0.000 0.000 2.572 154 R HA 0.470 4.809 4.340 -0.001 0.000 0.273 154 R C 0.036 176.330 176.300 -0.009 0.000 1.168 154 R CA 0.085 56.181 56.100 -0.005 0.000 1.021 154 R CB 1.526 31.821 30.300 -0.008 0.000 1.249 154 R HN 1.142 nan 8.270 nan 0.000 0.423 155 G N 0.861 109.657 108.800 -0.007 0.000 2.611 155 G HA2 0.516 4.475 3.960 -0.001 0.000 0.273 155 G HA3 0.516 4.475 3.960 -0.001 0.000 0.273 155 G C 0.071 174.957 174.900 -0.024 0.000 1.305 155 G CA 0.059 45.156 45.100 -0.006 0.000 1.010 155 G HN 1.042 nan 8.290 nan 0.000 0.509 156 G N -1.760 107.026 108.800 -0.024 0.000 3.233 156 G HA2 0.471 4.431 3.960 -0.001 0.000 0.686 156 G HA3 0.471 4.431 3.960 -0.001 0.000 0.686 156 G C -0.277 174.553 174.900 -0.117 0.000 1.153 156 G CA 0.325 45.388 45.100 -0.063 0.000 0.853 156 G HN 1.907 nan 8.290 nan 0.000 0.582 157 T N 0.213 114.675 114.554 -0.153 0.000 2.887 157 T HA 0.855 5.205 4.350 -0.001 0.000 0.292 157 T C -1.765 172.650 174.700 -0.475 0.000 1.087 157 T CA -1.038 60.884 62.100 -0.296 0.000 1.009 157 T CB 3.009 71.766 68.868 -0.185 0.000 1.203 157 T HN 0.316 nan 8.240 nan 0.000 0.518 158 P HA 0.004 nan 4.420 nan 0.000 0.228 158 P C 0.656 177.755 177.300 -0.334 0.000 1.151 158 P CA 0.862 63.526 63.100 -0.727 0.000 0.770 158 P CB -0.343 30.867 31.700 -0.817 0.000 0.786 159 Y N -0.244 120.083 120.300 0.046 0.000 2.517 159 Y HA 0.380 4.929 4.550 -0.001 0.000 0.281 159 Y C 1.572 177.630 175.900 0.263 0.000 1.125 159 Y CA 0.129 58.358 58.100 0.216 0.000 1.283 159 Y CB 0.093 38.482 38.460 -0.119 0.000 1.042 159 Y HN -0.009 nan 8.280 nan 0.000 0.547 160 G N -0.485 108.446 108.800 0.218 0.000 2.347 160 G HA2 0.416 4.375 3.960 -0.001 0.000 0.303 160 G HA3 0.416 4.375 3.960 -0.001 0.000 0.303 160 G C -1.543 173.441 174.900 0.140 0.000 1.481 160 G CA -0.772 44.466 45.100 0.229 0.000 0.914 160 G HN 0.234 nan 8.290 nan 0.000 0.638 161 A N 0.010 122.928 122.820 0.163 0.000 2.445 161 A HA 0.803 5.123 4.320 -0.001 0.000 0.242 161 A C 0.989 178.668 177.584 0.159 0.000 1.075 161 A CA 1.178 53.281 52.037 0.111 0.000 0.777 161 A CB 0.246 19.284 19.000 0.063 0.000 1.013 161 A HN 2.340 nan 8.150 nan 0.000 0.493 162 T N -1.366 113.245 114.554 0.095 0.000 2.883 162 T HA 0.730 5.079 4.350 -0.001 0.000 0.296 162 T C -0.404 174.338 174.700 0.070 0.000 1.117 162 T CA -0.152 62.008 62.100 0.100 0.000 1.006 162 T CB 1.788 70.692 68.868 0.060 0.000 1.191 162 T HN 1.064 nan 8.240 nan 0.000 0.508 163 T N 0.489 115.085 114.554 0.069 0.000 2.906 163 T HA 0.675 5.024 4.350 -0.001 0.000 0.295 163 T C -1.197 173.508 174.700 0.008 0.000 1.061 163 T CA -0.871 61.256 62.100 0.046 0.000 1.000 163 T CB 0.826 69.742 68.868 0.079 0.000 1.103 163 T HN 0.649 nan 8.240 nan 0.000 0.486 164 I N 3.991 124.556 120.570 -0.009 0.000 2.307 164 I HA 0.430 4.599 4.170 -0.001 0.000 0.289 164 I C 1.219 177.283 176.117 -0.087 0.000 1.021 164 I CA -0.661 60.613 61.300 -0.043 0.000 1.224 164 I CB 1.593 39.578 38.000 -0.025 0.000 1.376 164 I HN 0.843 nan 8.210 nan 0.000 0.470 165 A N 4.931 127.632 122.820 -0.199 0.000 2.123 165 A HA 0.489 4.809 4.320 -0.001 0.000 0.214 165 A C 1.183 178.642 177.584 -0.209 0.000 1.152 165 A CA 0.584 52.377 52.037 -0.407 0.000 0.728 165 A CB -0.432 18.057 19.000 -0.852 0.000 0.814 165 A HN 1.030 nan 8.150 nan 0.000 0.464 166 G N -2.551 106.174 108.800 -0.125 0.000 2.722 166 G HA2 0.179 4.138 3.960 -0.001 0.000 0.686 166 G HA3 0.179 4.138 3.960 -0.001 0.000 0.686 166 G C 0.882 175.729 174.900 -0.089 0.000 1.282 166 G CA -0.256 44.797 45.100 -0.079 0.000 0.817 166 G HN 1.146 nan 8.290 nan 0.000 0.605 167 G N -0.144 108.620 108.800 -0.061 0.000 2.442 167 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.219 167 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.219 167 G C 1.319 176.174 174.900 -0.074 0.000 1.141 167 G CA 1.798 46.865 45.100 -0.056 0.000 0.763 167 G HN 0.802 nan 8.290 nan 0.000 0.554 168 D N 0.328 120.685 120.400 -0.072 0.000 2.182 168 D HA 0.007 4.647 4.640 -0.001 0.000 0.201 168 D C 2.338 178.562 176.300 -0.127 0.000 0.986 168 D CA 1.582 55.531 54.000 -0.085 0.000 0.847 168 D CB -0.400 40.366 40.800 -0.057 0.000 0.942 168 D HN 0.437 nan 8.370 nan 0.000 0.467 169 G N -0.540 108.187 108.800 -0.121 0.000 2.179 169 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.260 169 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.260 169 G C 1.240 176.190 174.900 0.083 0.000 0.977 169 G CA 1.278 46.331 45.100 -0.079 0.000 0.641 169 G HN 0.476 nan 8.290 nan 0.000 0.533 170 S N -0.364 115.346 115.700 0.017 0.000 2.461 170 S HA 0.217 4.687 4.470 -0.001 0.000 0.228 170 S C 1.216 175.859 174.600 0.072 0.000 1.005 170 S CA 0.572 58.792 58.200 0.033 0.000 0.942 170 S CB 0.113 63.309 63.200 -0.007 0.000 0.776 170 S HN 0.629 nan 8.310 nan 0.000 0.514 171 R N 1.765 122.312 120.500 0.079 0.000 2.623 171 R HA 0.189 4.529 4.340 -0.001 0.000 0.271 171 R C 0.023 176.426 176.300 0.171 0.000 1.043 171 R CA 0.315 56.466 56.100 0.084 0.000 1.083 171 R CB 0.248 30.570 30.300 0.036 0.000 0.974 171 R HN 0.441 nan 8.270 nan 0.000 0.436 172 Q N 2.395 122.253 119.800 0.097 0.000 2.257 172 Q HA 0.337 4.677 4.340 -0.001 0.000 0.262 172 Q C -2.215 173.835 176.000 0.083 0.000 0.997 172 Q CA -2.199 53.656 55.803 0.087 0.000 0.873 172 Q CB 1.402 30.151 28.738 0.018 0.000 1.312 172 Q HN 0.362 nan 8.270 nan 0.000 0.450 173 P HA -0.051 nan 4.420 nan 0.000 0.261 173 P C -0.352 176.962 177.300 0.023 0.000 1.183 173 P CA 0.390 63.522 63.100 0.054 0.000 0.761 173 P CB 0.408 32.133 31.700 0.040 0.000 0.785 174 S N 2.813 118.524 115.700 0.018 0.000 2.614 174 S HA 0.099 4.568 4.470 -0.001 0.000 0.265 174 S C 1.245 175.845 174.600 -0.000 0.000 1.303 174 S CA -0.482 57.722 58.200 0.007 0.000 1.000 174 S CB 0.751 63.955 63.200 0.006 0.000 0.935 174 S HN 0.298 nan 8.310 nan 0.000 0.551 175 Q N 1.026 120.825 119.800 -0.003 0.000 2.135 175 Q HA -0.139 4.200 4.340 -0.001 0.000 0.204 175 Q C 1.989 177.984 176.000 -0.008 0.000 0.981 175 Q CA 1.979 57.778 55.803 -0.006 0.000 0.856 175 Q CB -0.585 28.151 28.738 -0.004 0.000 0.902 175 Q HN 0.881 nan 8.270 nan 0.000 0.425 176 E N 0.273 120.469 120.200 -0.008 0.000 2.072 176 E HA -0.147 4.203 4.350 -0.001 0.000 0.190 176 E C 1.955 178.544 176.600 -0.019 0.000 0.982 176 E CA 0.618 57.010 56.400 -0.013 0.000 0.803 176 E CB 0.037 29.729 29.700 -0.013 0.000 0.755 176 E HN 0.469 nan 8.360 nan 0.000 0.453 177 E N 0.756 120.948 120.200 -0.013 0.000 2.051 177 E HA -0.179 4.170 4.350 -0.001 0.000 0.192 177 E C 2.167 178.757 176.600 -0.017 0.000 0.991 177 E CA 0.879 57.272 56.400 -0.011 0.000 0.799 177 E CB -0.067 29.636 29.700 0.004 0.000 0.748 177 E HN 0.199 nan 8.360 nan 0.000 0.449 178 L N 0.473 121.685 121.223 -0.019 0.000 2.201 178 L HA -0.142 4.198 4.340 -0.001 0.000 0.212 178 L C 2.598 179.451 176.870 -0.028 0.000 1.105 178 L CA 0.573 55.393 54.840 -0.034 0.000 0.775 178 L CB -0.280 41.760 42.059 -0.032 0.000 0.913 178 L HN 0.089 nan 8.230 nan 0.000 0.440 179 S N 0.294 115.986 115.700 -0.014 0.000 2.368 179 S HA -0.127 4.342 4.470 -0.001 0.000 0.225 179 S C 1.984 176.597 174.600 0.023 0.000 1.030 179 S CA 1.149 59.349 58.200 0.001 0.000 0.999 179 S CB -0.168 63.030 63.200 -0.003 0.000 0.844 179 S HN 0.306 nan 8.310 nan 0.000 0.459 180 I N 1.629 122.200 120.570 0.001 0.000 2.226 180 I HA -0.163 4.007 4.170 -0.001 0.000 0.245 180 I C 2.792 178.940 176.117 0.051 0.000 1.100 180 I CA 1.097 62.407 61.300 0.017 0.000 1.374 180 I CB -0.588 37.389 38.000 -0.039 0.000 1.057 180 I HN 0.350 nan 8.210 nan 0.000 0.413 181 A N 0.824 123.632 122.820 -0.020 0.000 1.883 181 A HA -0.253 4.067 4.320 -0.001 0.000 0.217 181 A C 2.439 179.972 177.584 -0.086 0.000 1.186 181 A CA 1.793 53.770 52.037 -0.101 0.000 0.624 181 A CB -0.690 18.206 19.000 -0.173 0.000 0.822 181 A HN 0.293 nan 8.150 nan 0.000 0.444 182 R N -2.266 118.206 120.500 -0.046 0.000 2.083 182 R HA -0.194 4.145 4.340 -0.001 0.000 0.237 182 R C 2.159 178.454 176.300 -0.007 0.000 1.137 182 R CA 1.904 57.982 56.100 -0.037 0.000 0.951 182 R CB -0.537 29.756 30.300 -0.012 0.000 0.851 182 R HN 0.720 nan 8.270 nan 0.000 0.434 183 Y N 1.348 121.625 120.300 -0.039 0.000 2.165 183 Y HA -0.329 4.220 4.550 -0.001 0.000 0.286 183 Y C 2.481 178.400 175.900 0.032 0.000 1.155 183 Y CA 2.135 60.228 58.100 -0.011 0.000 1.164 183 Y CB -0.239 38.201 38.460 -0.034 0.000 0.978 183 Y HN 0.130 nan 8.280 nan 0.000 0.513 184 Q N -0.402 119.412 119.800 0.023 0.000 2.084 184 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 184 Q C 2.452 178.404 176.000 -0.079 0.000 0.978 184 Q CA 1.635 57.451 55.803 0.022 0.000 0.844 184 Q CB -0.622 28.169 28.738 0.087 0.000 0.898 184 Q HN 0.618 nan 8.270 nan 0.000 0.426 185 G N 0.460 109.192 108.800 -0.114 0.000 2.418 185 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.217 185 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.217 185 G C 1.206 176.030 174.900 -0.126 0.000 1.158 185 G CA 0.898 45.927 45.100 -0.118 0.000 0.771 185 G HN 0.489 nan 8.290 nan 0.000 0.545 186 E N -0.910 119.193 120.200 -0.161 0.000 2.047 186 E HA -0.162 4.188 4.350 -0.001 0.000 0.191 186 E C 2.090 178.593 176.600 -0.162 0.000 0.987 186 E CA 0.792 57.099 56.400 -0.154 0.000 0.799 186 E CB -0.252 29.349 29.700 -0.165 0.000 0.752 186 E HN 0.489 nan 8.360 nan 0.000 0.449 187 Y N 0.759 120.778 120.300 -0.468 0.000 2.163 187 Y HA -0.177 4.373 4.550 -0.001 0.000 0.288 187 Y C 2.132 177.923 175.900 -0.182 0.000 1.136 187 Y CA 1.599 59.467 58.100 -0.386 0.000 1.147 187 Y CB -0.635 37.462 38.460 -0.604 0.000 0.987 187 Y HN 0.036 nan 8.280 nan 0.000 0.509 188 V N 0.461 120.205 119.914 -0.284 0.000 2.667 188 V HA -0.043 4.077 4.120 -0.001 0.000 0.252 188 V C 2.198 178.167 176.094 -0.208 0.000 1.065 188 V CA 1.792 63.899 62.300 -0.322 0.000 1.083 188 V CB -1.313 30.416 31.823 -0.157 0.000 0.692 188 V HN 0.441 nan 8.190 nan 0.000 0.468 189 A N 1.095 123.829 122.820 -0.143 0.000 1.902 189 A HA 0.040 4.359 4.320 -0.001 0.000 0.217 189 A C 2.432 179.960 177.584 -0.094 0.000 1.181 189 A CA 1.949 53.930 52.037 -0.094 0.000 0.623 189 A CB -1.611 17.346 19.000 -0.070 0.000 0.818 189 A HN 0.753 nan 8.150 nan 0.000 0.443 190 G N -0.213 108.524 108.800 -0.105 0.000 2.446 190 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.217 190 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.217 190 G C 1.468 176.309 174.900 -0.099 0.000 1.168 190 G CA 1.274 46.329 45.100 -0.075 0.000 0.771 190 G HN 0.431 nan 8.290 nan 0.000 0.551 191 L N 1.441 122.548 121.223 -0.194 0.000 2.046 191 L HA 0.127 4.467 4.340 -0.001 0.000 0.208 191 L C 3.103 179.903 176.870 -0.117 0.000 1.077 191 L CA 1.982 56.708 54.840 -0.190 0.000 0.747 191 L CB -0.911 40.942 42.059 -0.344 0.000 0.896 191 L HN 0.266 nan 8.230 nan 0.000 0.432 192 A N -1.392 121.362 122.820 -0.109 0.000 1.902 192 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 192 A C 2.287 179.847 177.584 -0.039 0.000 1.181 192 A CA 1.971 53.971 52.037 -0.062 0.000 0.623 192 A CB -1.026 17.946 19.000 -0.047 0.000 0.818 192 A HN 0.276 nan 8.150 nan 0.000 0.443 193 V N 0.165 120.055 119.914 -0.040 0.000 2.427 193 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 193 V C 2.515 178.596 176.094 -0.021 0.000 1.051 193 V CA 2.230 64.515 62.300 -0.025 0.000 1.048 193 V CB -0.573 31.237 31.823 -0.022 0.000 0.666 193 V HN 0.582 nan 8.190 nan 0.000 0.456 194 K N -0.496 119.888 120.400 -0.028 0.000 2.097 194 K HA -0.164 4.156 4.320 -0.001 0.000 0.205 194 K C 2.140 178.730 176.600 -0.016 0.000 1.050 194 K CA 1.143 57.419 56.287 -0.019 0.000 0.938 194 K CB -0.179 32.309 32.500 -0.021 0.000 0.718 194 K HN 0.273 nan 8.250 nan 0.000 0.442 195 L N 1.260 122.469 121.223 -0.023 0.000 2.042 195 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 195 L C 1.510 178.376 176.870 -0.007 0.000 1.076 195 L CA 1.846 56.676 54.840 -0.016 0.000 0.749 195 L CB -0.321 41.725 42.059 -0.020 0.000 0.893 195 L HN 0.273 nan 8.230 nan 0.000 0.432 196 N N -2.846 115.850 118.700 -0.007 0.000 2.690 196 N HA 0.188 4.928 4.740 -0.001 0.000 0.262 196 N C 0.412 175.919 175.510 -0.005 0.000 0.936 196 N CA 0.865 53.912 53.050 -0.005 0.000 0.990 196 N CB 0.709 39.192 38.487 -0.006 0.000 1.677 196 N HN 0.274 nan 8.380 nan 0.000 0.826 197 G N 0.000 108.796 108.800 -0.006 0.000 5.446 197 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 197 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 197 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 197 G HN 0.000 nan 8.290 nan 0.000 0.925