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_C 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 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 2 K N 1.227 121.639 120.400 0.019 0.000 2.307 2 K HA 0.635 4.955 4.320 -0.001 0.000 0.263 2 K C -1.382 175.343 176.600 0.208 0.000 0.973 2 K CA -0.399 55.932 56.287 0.074 0.000 0.846 2 K CB 2.556 35.021 32.500 -0.059 0.000 1.100 2 K HN 0.086 nan 8.250 nan 0.000 0.438 3 V N 4.479 124.519 119.914 0.210 0.000 2.409 3 V HA 0.277 4.396 4.120 -0.001 0.000 0.291 3 V C -0.788 175.319 176.094 0.022 0.000 1.020 3 V CA -1.004 61.362 62.300 0.111 0.000 0.848 3 V CB 1.390 33.224 31.823 0.018 0.000 0.990 3 V HN 0.559 nan 8.190 nan 0.000 0.430 4 L N 6.804 127.870 121.223 -0.263 0.000 2.272 4 L HA 0.619 4.959 4.340 -0.001 0.000 0.289 4 L C -0.294 176.374 176.870 -0.336 0.000 1.032 4 L CA 0.077 54.568 54.840 -0.582 0.000 0.810 4 L CB 1.668 42.934 42.059 -1.321 0.000 1.205 4 L HN 0.441 nan 8.230 nan 0.000 0.422 5 V N 6.718 126.518 119.914 -0.191 0.000 2.353 5 V HA 0.294 4.414 4.120 -0.001 0.000 0.264 5 V C -0.154 175.916 176.094 -0.039 0.000 1.049 5 V CA -0.396 61.868 62.300 -0.060 0.000 0.896 5 V CB 0.858 32.694 31.823 0.020 0.000 1.025 5 V HN 0.628 nan 8.190 nan 0.000 0.475 6 L N 8.292 129.432 121.223 -0.138 0.000 2.287 6 L HA 0.700 5.040 4.340 -0.001 0.000 0.287 6 L C -0.725 176.135 176.870 -0.017 0.000 1.022 6 L CA -0.227 54.507 54.840 -0.176 0.000 0.814 6 L CB 1.057 42.882 42.059 -0.390 0.000 1.217 6 L HN 0.658 nan 8.230 nan 0.000 0.420 7 Y N 3.798 124.025 120.300 -0.122 0.000 2.588 7 Y HA 0.662 5.211 4.550 -0.001 0.000 0.343 7 Y C -2.077 173.804 175.900 -0.031 0.000 1.065 7 Y CA -1.499 56.557 58.100 -0.074 0.000 1.038 7 Y CB 1.177 39.637 38.460 0.000 0.000 1.297 7 Y HN 0.598 nan 8.280 nan 0.000 0.467 8 Y N 1.612 121.888 120.300 -0.041 0.000 2.425 8 Y HA 0.719 5.269 4.550 0.000 0.000 0.344 8 Y C -1.143 174.867 175.900 0.183 0.000 0.969 8 Y CA -0.757 57.289 58.100 -0.089 0.000 1.052 8 Y CB 2.146 40.546 38.460 -0.100 0.000 1.215 8 Y HN 0.892 nan 8.280 nan 0.000 0.451 9 S N 6.169 121.373 115.700 -0.827 0.000 2.546 9 S HA 0.377 4.847 4.470 -0.001 0.000 0.272 9 S C -0.086 174.054 174.600 -0.766 0.000 1.140 9 S CA -0.663 57.244 58.200 -0.488 0.000 0.920 9 S CB 1.409 64.624 63.200 0.026 0.000 1.083 9 S HN 1.024 nan 8.310 nan 0.000 0.476 10 M N 3.972 123.304 119.600 -0.447 0.000 2.657 10 M HA 0.381 4.861 4.480 -0.001 0.000 0.262 10 M C -0.362 175.672 176.300 -0.443 0.000 1.213 10 M CA 1.141 56.219 55.300 -0.369 0.000 1.182 10 M CB 0.280 32.666 32.600 -0.356 0.000 1.303 10 M HN 0.758 nan 8.290 nan 0.000 0.501 11 Y N -0.438 119.889 120.300 0.045 0.000 2.588 11 Y HA 0.539 5.088 4.550 -0.001 0.000 0.247 11 Y C 1.227 177.097 175.900 -0.049 0.000 1.157 11 Y CA -0.054 58.063 58.100 0.029 0.000 1.215 11 Y CB 0.751 39.273 38.460 0.103 0.000 1.245 11 Y HN 0.431 nan 8.280 nan 0.000 0.534 12 G N -0.725 108.108 108.800 0.055 0.000 2.195 12 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.224 12 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.224 12 G C 0.777 175.618 174.900 -0.099 0.000 0.990 12 G CA 0.567 45.631 45.100 -0.060 0.000 0.639 12 G HN 0.505 nan 8.290 nan 0.000 0.514 13 H N 0.448 119.542 119.070 0.040 0.000 2.276 13 H HA 0.166 4.722 4.556 0.000 0.000 0.301 13 H C 2.741 178.087 175.328 0.030 0.000 1.073 13 H CA 1.575 57.644 56.048 0.034 0.000 1.311 13 H CB -0.134 29.661 29.762 0.055 0.000 1.379 13 H HN 0.339 nan 8.280 nan 0.000 0.494 14 I N 1.106 121.788 120.570 0.187 0.000 2.248 14 I HA -0.257 3.913 4.170 -0.001 0.000 0.248 14 I C 2.397 178.495 176.117 -0.031 0.000 1.107 14 I CA 1.467 62.862 61.300 0.158 0.000 1.373 14 I CB -0.933 37.157 38.000 0.150 0.000 1.055 14 I HN 0.486 nan 8.210 nan 0.000 0.418 15 E N 0.670 120.761 120.200 -0.183 0.000 2.058 15 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 15 E C 2.026 178.451 176.600 -0.293 0.000 0.997 15 E CA 2.195 58.309 56.400 -0.476 0.000 0.801 15 E CB 0.089 29.641 29.700 -0.248 0.000 0.746 15 E HN 0.410 nan 8.360 nan 0.000 0.450 16 T N 1.309 115.775 114.554 -0.146 0.000 2.746 16 T HA -0.148 4.201 4.350 -0.001 0.000 0.267 16 T C 1.857 176.492 174.700 -0.108 0.000 1.039 16 T CA 1.474 63.507 62.100 -0.112 0.000 1.142 16 T CB -0.095 68.727 68.868 -0.078 0.000 0.866 16 T HN 0.191 nan 8.240 nan 0.000 0.444 17 M N 1.154 120.720 119.600 -0.056 0.000 2.149 17 M HA -0.008 4.471 4.480 -0.001 0.000 0.261 17 M C 2.814 178.945 176.300 -0.282 0.000 1.064 17 M CA 1.361 56.599 55.300 -0.103 0.000 1.102 17 M CB -1.388 31.258 32.600 0.077 0.000 1.369 17 M HN 0.328 nan 8.290 nan 0.000 0.408 18 A N 0.320 123.032 122.820 -0.180 0.000 1.877 18 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 18 A C 2.259 179.705 177.584 -0.229 0.000 1.186 18 A CA 1.299 53.209 52.037 -0.212 0.000 0.620 18 A CB -0.463 18.365 19.000 -0.287 0.000 0.822 18 A HN 0.333 nan 8.150 nan 0.000 0.443 19 R N -0.192 120.183 120.500 -0.208 0.000 2.096 19 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 19 R C 2.386 178.604 176.300 -0.136 0.000 1.127 19 R CA 1.426 57.438 56.100 -0.147 0.000 0.968 19 R CB -1.277 28.949 30.300 -0.123 0.000 0.861 19 R HN 0.545 nan 8.270 nan 0.000 0.440 20 A N 0.784 123.509 122.820 -0.157 0.000 1.858 20 A HA -0.107 4.212 4.320 -0.001 0.000 0.216 20 A C 2.505 179.985 177.584 -0.173 0.000 1.190 20 A CA 1.613 53.564 52.037 -0.144 0.000 0.617 20 A CB -0.719 18.198 19.000 -0.137 0.000 0.827 20 A HN 0.085 nan 8.150 nan 0.000 0.443 21 V N 0.072 119.820 119.914 -0.277 0.000 2.317 21 V HA -0.338 3.782 4.120 -0.001 0.000 0.251 21 V C 3.045 179.039 176.094 -0.167 0.000 1.065 21 V CA 2.236 64.365 62.300 -0.284 0.000 1.049 21 V CB -1.359 30.170 31.823 -0.490 0.000 0.651 21 V HN 0.643 nan 8.190 nan 0.000 0.450 22 A N -0.911 121.824 122.820 -0.142 0.000 1.877 22 A HA -0.255 4.065 4.320 -0.001 0.000 0.216 22 A C 2.190 179.732 177.584 -0.070 0.000 1.186 22 A CA 1.884 53.868 52.037 -0.088 0.000 0.620 22 A CB -0.557 18.400 19.000 -0.072 0.000 0.822 22 A HN 0.597 nan 8.150 nan 0.000 0.443 23 E N -0.869 119.287 120.200 -0.073 0.000 2.068 23 E HA -0.231 4.118 4.350 -0.001 0.000 0.207 23 E C 2.139 178.709 176.600 -0.051 0.000 1.032 23 E CA 1.255 57.622 56.400 -0.055 0.000 0.839 23 E CB -0.463 29.203 29.700 -0.056 0.000 0.758 23 E HN 0.596 nan 8.360 nan 0.000 0.457 24 G N 0.455 109.217 108.800 -0.063 0.000 2.440 24 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.218 24 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.218 24 G C 1.620 176.484 174.900 -0.060 0.000 1.154 24 G CA 1.111 46.177 45.100 -0.057 0.000 0.767 24 G HN 0.400 nan 8.290 nan 0.000 0.552 25 A N 0.633 123.413 122.820 -0.067 0.000 1.898 25 A HA 0.044 4.363 4.320 -0.001 0.000 0.216 25 A C 2.645 180.204 177.584 -0.040 0.000 1.181 25 A CA 2.103 54.105 52.037 -0.059 0.000 0.620 25 A CB -0.662 18.303 19.000 -0.057 0.000 0.819 25 A HN 0.290 nan 8.150 nan 0.000 0.442 26 S N -0.259 115.420 115.700 -0.035 0.000 2.440 26 S HA -0.143 4.326 4.470 -0.001 0.000 0.238 26 S C 1.681 176.269 174.600 -0.020 0.000 1.010 26 S CA 1.506 59.692 58.200 -0.023 0.000 0.972 26 S CB -0.242 62.945 63.200 -0.022 0.000 0.774 26 S HN 0.625 nan 8.310 nan 0.000 0.501 27 K N 0.772 121.159 120.400 -0.022 0.000 2.439 27 K HA 0.052 4.372 4.320 -0.001 0.000 0.197 27 K C -0.058 176.534 176.600 -0.013 0.000 1.041 27 K CA 0.309 56.587 56.287 -0.015 0.000 0.970 27 K CB 0.134 32.626 32.500 -0.012 0.000 0.773 27 K HN 0.146 nan 8.250 nan 0.000 0.479 28 V N 2.710 122.613 119.914 -0.018 0.000 2.408 28 V HA 0.004 4.123 4.120 -0.001 0.000 0.267 28 V C -0.236 175.851 176.094 -0.012 0.000 1.047 28 V CA -0.852 61.437 62.300 -0.017 0.000 0.937 28 V CB 0.879 32.686 31.823 -0.028 0.000 0.999 28 V HN 0.153 nan 8.190 nan 0.000 0.472 29 D N 4.301 124.696 120.400 -0.008 0.000 2.450 29 D HA 0.401 5.041 4.640 -0.001 0.000 0.247 29 D C 1.114 177.409 176.300 -0.008 0.000 1.162 29 D CA 1.690 55.687 54.000 -0.006 0.000 0.879 29 D CB 0.684 41.482 40.800 -0.003 0.000 1.163 29 D HN 0.877 nan 8.370 nan 0.000 0.472 30 G N 2.376 111.172 108.800 -0.008 0.000 2.195 30 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.224 30 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.224 30 G C 0.231 175.125 174.900 -0.009 0.000 0.990 30 G CA 0.042 45.137 45.100 -0.009 0.000 0.639 30 G HN 0.956 nan 8.290 nan 0.000 0.514 31 A N 0.623 123.438 122.820 -0.008 0.000 2.253 31 A HA 0.680 5.000 4.320 -0.001 0.000 0.316 31 A C 0.146 177.732 177.584 0.004 0.000 1.327 31 A CA 0.084 52.118 52.037 -0.005 0.000 0.917 31 A CB 0.540 19.532 19.000 -0.013 0.000 1.162 31 A HN 0.444 nan 8.150 nan 0.000 0.535 32 E N 2.565 122.773 120.200 0.013 0.000 2.180 32 E HA 0.367 4.716 4.350 -0.001 0.000 0.283 32 E C -0.878 175.756 176.600 0.057 0.000 1.061 32 E CA -0.212 56.203 56.400 0.025 0.000 0.861 32 E CB 0.965 30.673 29.700 0.014 0.000 1.056 32 E HN 0.557 nan 8.360 nan 0.000 0.407 33 V N 5.008 124.951 119.914 0.047 0.000 2.495 33 V HA 0.644 4.763 4.120 -0.001 0.000 0.298 33 V C -0.987 175.142 176.094 0.059 0.000 1.031 33 V CA -0.536 61.795 62.300 0.052 0.000 0.871 33 V CB 1.635 33.463 31.823 0.008 0.000 0.988 33 V HN 0.459 nan 8.190 nan 0.000 0.432 34 V N 6.682 126.639 119.914 0.073 0.000 2.735 34 V HA 0.828 4.947 4.120 -0.001 0.000 0.310 34 V C -1.176 174.908 176.094 -0.017 0.000 1.061 34 V CA -0.282 62.051 62.300 0.054 0.000 0.913 34 V CB 2.245 34.153 31.823 0.143 0.000 1.005 34 V HN 0.878 nan 8.190 nan 0.000 0.428 35 V N 6.433 126.353 119.914 0.009 0.000 2.409 35 V HA 0.656 4.776 4.120 -0.001 0.000 0.291 35 V C 0.023 176.153 176.094 0.059 0.000 1.020 35 V CA -0.531 61.792 62.300 0.037 0.000 0.848 35 V CB 1.485 33.341 31.823 0.054 0.000 0.990 35 V HN 1.035 nan 8.190 nan 0.000 0.430 36 K N 3.837 124.259 120.400 0.038 0.000 2.509 36 K HA 0.712 5.032 4.320 -0.001 0.000 0.266 36 K C -0.961 175.501 176.600 -0.230 0.000 0.987 36 K CA -1.091 55.162 56.287 -0.055 0.000 0.868 36 K CB 3.394 35.829 32.500 -0.108 0.000 1.421 36 K HN 0.785 nan 8.250 nan 0.000 0.444 37 R N -0.847 119.395 120.500 -0.430 0.000 2.854 37 R HA 0.597 4.936 4.340 -0.001 0.000 0.271 37 R C -0.258 175.722 176.300 -0.532 0.000 0.996 37 R CA -0.883 54.748 56.100 -0.782 0.000 0.961 37 R CB 1.049 30.793 30.300 -0.927 0.000 1.182 37 R HN 0.364 nan 8.270 nan 0.000 0.479 38 V N -1.604 117.992 119.914 -0.531 0.000 2.785 38 V HA 0.471 4.591 4.120 -0.001 0.000 0.300 38 V C -2.307 173.648 176.094 -0.231 0.000 1.062 38 V CA -2.451 59.531 62.300 -0.531 0.000 1.029 38 V CB 0.454 31.916 31.823 -0.603 0.000 1.024 38 V HN 0.682 nan 8.190 nan 0.000 0.477 39 P HA 0.150 nan 4.420 nan 0.000 0.267 39 P C -0.378 176.875 177.300 -0.079 0.000 1.200 39 P CA 0.202 63.263 63.100 -0.066 0.000 0.772 39 P CB 0.348 32.053 31.700 0.009 0.000 0.855 40 E N 1.246 121.384 120.200 -0.104 0.000 2.390 40 E HA 0.103 4.453 4.350 -0.001 0.000 0.261 40 E C 0.460 176.994 176.600 -0.111 0.000 1.076 40 E CA 0.601 56.928 56.400 -0.122 0.000 0.905 40 E CB 0.245 29.785 29.700 -0.267 0.000 0.984 40 E HN 0.282 nan 8.360 nan 0.000 0.427 41 T N 2.807 117.294 114.554 -0.112 0.000 2.987 41 T HA 0.148 4.498 4.350 -0.001 0.000 0.248 41 T C 0.458 175.132 174.700 -0.043 0.000 0.997 41 T CA 0.132 62.182 62.100 -0.082 0.000 1.013 41 T CB -0.044 68.755 68.868 -0.115 0.000 1.077 41 T HN 0.654 nan 8.240 nan 0.000 0.483 42 M N 2.065 121.655 119.600 -0.016 0.000 2.241 42 M HA 0.462 4.941 4.480 -0.001 0.000 0.335 42 M C -2.718 173.605 176.300 0.038 0.000 1.122 42 M CA -1.746 53.574 55.300 0.033 0.000 1.164 42 M CB -0.062 32.592 32.600 0.089 0.000 1.459 42 M HN -0.243 nan 8.290 nan 0.000 0.461 43 P HA 0.219 nan 4.420 nan 0.000 0.268 43 P C -2.269 175.079 177.300 0.080 0.000 1.205 43 P CA -0.953 62.172 63.100 0.042 0.000 0.771 43 P CB -0.212 31.511 31.700 0.038 0.000 0.858 44 P HA -0.220 nan 4.420 nan 0.000 0.216 44 P C 1.592 178.984 177.300 0.152 0.000 1.153 44 P CA 1.435 64.592 63.100 0.096 0.000 0.858 44 P CB -0.075 31.650 31.700 0.043 0.000 0.789 45 Q N -1.059 118.799 119.800 0.097 0.000 2.181 45 Q HA -0.178 4.161 4.340 -0.001 0.000 0.205 45 Q C 1.596 177.652 176.000 0.092 0.000 0.980 45 Q CA 1.375 57.227 55.803 0.082 0.000 0.862 45 Q CB -0.427 28.343 28.738 0.054 0.000 0.905 45 Q HN 0.155 nan 8.270 nan 0.000 0.429 46 L N -1.326 119.964 121.223 0.112 0.000 2.470 46 L HA 0.124 4.463 4.340 -0.001 0.000 0.219 46 L C 1.109 178.045 176.870 0.110 0.000 1.071 46 L CA 0.425 55.322 54.840 0.095 0.000 0.850 46 L CB -0.196 41.909 42.059 0.077 0.000 1.040 46 L HN 0.233 nan 8.230 nan 0.000 0.475 47 F N 0.482 120.439 119.950 0.012 0.000 2.378 47 F HA -0.527 3.999 4.527 -0.001 0.000 0.227 47 F C 2.421 178.229 175.800 0.012 0.000 1.273 47 F CA 2.667 60.669 58.000 0.004 0.000 1.848 47 F CB -0.364 38.635 39.000 -0.000 0.000 0.603 47 F HN 0.155 nan 8.300 nan 0.000 0.372 48 E N -0.944 119.216 120.200 -0.067 0.000 2.399 48 E HA 0.075 4.425 4.350 -0.001 0.000 0.205 48 E C 1.883 178.432 176.600 -0.085 0.000 0.906 48 E CA 0.302 56.661 56.400 -0.068 0.000 0.998 48 E CB 0.060 29.806 29.700 0.077 0.000 1.002 48 E HN 0.462 nan 8.360 nan 0.000 0.501 49 K N 0.195 120.572 120.400 -0.038 0.000 2.360 49 K HA -0.039 4.280 4.320 -0.001 0.000 0.201 49 K C 1.293 177.886 176.600 -0.012 0.000 1.046 49 K CA 1.039 57.318 56.287 -0.014 0.000 0.945 49 K CB 0.361 32.868 32.500 0.012 0.000 0.750 49 K HN 0.042 nan 8.250 nan 0.000 0.464 50 A N -0.606 122.203 122.820 -0.018 0.000 1.429 50 A HA 0.324 4.644 4.320 -0.001 0.000 0.212 50 A C 0.119 177.774 177.584 0.119 0.000 1.863 50 A CA 0.380 52.418 52.037 0.002 0.000 1.494 50 A CB 0.949 19.902 19.000 -0.079 0.000 1.413 50 A HN 0.184 nan 8.150 nan 0.000 0.338 51 G N -0.726 108.171 108.800 0.162 0.000 1.980 51 G HA2 0.595 4.555 3.960 -0.001 0.000 0.198 51 G HA3 0.595 4.555 3.960 -0.001 0.000 0.198 51 G C 0.594 175.488 174.900 -0.009 0.000 1.587 51 G CA 0.679 45.683 45.100 -0.161 0.000 0.975 51 G HN 2.192 nan 8.290 nan 0.000 0.682 52 G N 0.842 109.662 108.800 0.033 0.000 3.276 52 G HA2 0.315 4.274 3.960 -0.001 0.000 0.540 52 G HA3 0.315 4.274 3.960 -0.001 0.000 0.540 52 G C -0.155 174.314 174.900 -0.718 0.000 0.717 52 G CA 0.863 45.882 45.100 -0.135 0.000 1.000 52 G HN 1.769 nan 8.290 nan 0.000 0.509 53 K N 1.561 121.717 120.400 -0.408 0.000 2.619 53 K HA 0.300 4.619 4.320 -0.001 0.000 0.279 53 K C -0.286 176.437 176.600 0.204 0.000 1.071 53 K CA -0.432 55.855 56.287 -0.001 0.000 1.039 53 K CB 0.473 32.981 32.500 0.013 0.000 1.392 53 K HN 0.589 nan 8.250 nan 0.000 0.427 54 T N 3.996 118.647 114.554 0.161 0.000 2.897 54 T HA 0.250 4.599 4.350 -0.001 0.000 0.294 54 T C -0.668 174.085 174.700 0.089 0.000 1.004 54 T CA -0.370 61.820 62.100 0.151 0.000 1.106 54 T CB 0.946 69.881 68.868 0.111 0.000 0.949 54 T HN 0.345 nan 8.240 nan 0.000 0.520 55 Q N 1.707 121.547 119.800 0.067 0.000 2.342 55 Q HA 0.331 4.671 4.340 -0.001 0.000 0.267 55 Q C 0.780 176.807 176.000 0.045 0.000 1.038 55 Q CA -0.588 55.253 55.803 0.065 0.000 0.832 55 Q CB 1.729 30.515 28.738 0.080 0.000 1.323 55 Q HN 0.598 nan 8.270 nan 0.000 0.448 56 T N 0.623 115.206 114.554 0.048 0.000 2.777 56 T HA -0.042 4.308 4.350 -0.001 0.000 0.266 56 T C 0.856 175.579 174.700 0.039 0.000 1.040 56 T CA 1.128 63.249 62.100 0.035 0.000 1.141 56 T CB -0.013 68.872 68.868 0.027 0.000 0.868 56 T HN 0.718 nan 8.240 nan 0.000 0.444 57 A N 3.578 126.442 122.820 0.073 0.000 2.540 57 A HA 0.365 4.685 4.320 -0.001 0.000 0.239 57 A C -2.027 175.561 177.584 0.007 0.000 1.061 57 A CA -1.117 50.963 52.037 0.072 0.000 0.758 57 A CB -0.160 18.954 19.000 0.189 0.000 0.991 57 A HN 0.198 nan 8.150 nan 0.000 0.502 58 P HA 0.223 nan 4.420 nan 0.000 0.274 58 P C -0.026 177.233 177.300 -0.069 0.000 1.231 58 P CA -0.187 62.897 63.100 -0.026 0.000 0.790 58 P CB 0.961 32.658 31.700 -0.006 0.000 0.951 59 V N 1.177 121.047 119.914 -0.074 0.000 2.530 59 V HA 0.532 4.652 4.120 -0.001 0.000 0.282 59 V C 0.042 176.100 176.094 -0.060 0.000 1.048 59 V CA -0.475 61.761 62.300 -0.106 0.000 0.997 59 V CB 0.129 31.894 31.823 -0.097 0.000 0.987 59 V HN 0.748 nan 8.190 nan 0.000 0.477 60 A N 5.081 127.842 122.820 -0.099 0.000 2.322 60 A HA 0.692 5.012 4.320 -0.001 0.000 0.269 60 A C 0.606 178.283 177.584 0.155 0.000 1.094 60 A CA 0.169 52.204 52.037 -0.004 0.000 0.807 60 A CB 0.443 19.394 19.000 -0.081 0.000 1.047 60 A HN 1.510 nan 8.150 nan 0.000 0.487 61 T N -0.402 114.269 114.554 0.195 0.000 2.875 61 T HA 0.505 4.855 4.350 -0.001 0.000 0.284 61 T C -2.051 172.817 174.700 0.280 0.000 0.995 61 T CA -1.732 60.502 62.100 0.225 0.000 1.060 61 T CB 1.284 70.222 68.868 0.117 0.000 0.967 61 T HN 0.309 nan 8.240 nan 0.000 0.476 62 P HA -0.155 nan 4.420 nan 0.000 0.216 62 P C 1.410 178.731 177.300 0.036 0.000 1.150 62 P CA 1.192 64.219 63.100 -0.122 0.000 0.843 62 P CB 0.039 31.551 31.700 -0.313 0.000 0.787 63 Q N -0.130 119.702 119.800 0.054 0.000 2.124 63 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 63 Q C 2.069 178.131 176.000 0.102 0.000 0.977 63 Q CA 1.365 57.208 55.803 0.066 0.000 0.850 63 Q CB -0.940 27.829 28.738 0.052 0.000 0.901 63 Q HN 0.421 nan 8.270 nan 0.000 0.429 64 E N 0.259 120.542 120.200 0.139 0.000 2.219 64 E HA -0.188 4.162 4.350 -0.001 0.000 0.198 64 E C 1.651 178.414 176.600 0.273 0.000 0.998 64 E CA 0.823 57.338 56.400 0.191 0.000 0.818 64 E CB -0.223 29.613 29.700 0.227 0.000 0.741 64 E HN 0.390 nan 8.360 nan 0.000 0.477 65 L N 0.099 121.461 121.223 0.231 0.000 2.191 65 L HA -0.147 4.192 4.340 -0.001 0.000 0.212 65 L C 2.483 179.498 176.870 0.242 0.000 1.103 65 L CA 0.735 55.719 54.840 0.241 0.000 0.769 65 L CB -0.613 41.546 42.059 0.167 0.000 0.908 65 L HN 0.135 nan 8.230 nan 0.000 0.438 66 A N -0.154 122.762 122.820 0.159 0.000 2.121 66 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 66 A C 1.615 179.238 177.584 0.065 0.000 1.154 66 A CA 1.460 53.560 52.037 0.105 0.000 0.679 66 A CB -0.347 18.696 19.000 0.072 0.000 0.795 66 A HN 0.338 nan 8.150 nan 0.000 0.458 67 D N -1.730 118.693 120.400 0.038 0.000 2.349 67 D HA 0.101 4.740 4.640 -0.001 0.000 0.224 67 D C -0.417 175.648 176.300 -0.391 0.000 1.029 67 D CA 0.605 54.485 54.000 -0.201 0.000 0.879 67 D CB -0.080 40.521 40.800 -0.332 0.000 0.906 67 D HN 0.559 nan 8.370 nan 0.000 0.528 68 Y N 0.335 120.636 120.300 0.002 0.000 2.446 68 Y HA 0.221 4.770 4.550 -0.001 0.000 0.338 68 Y C 1.318 177.213 175.900 -0.008 0.000 1.055 68 Y CA -0.914 57.181 58.100 -0.010 0.000 1.101 68 Y CB 1.515 39.961 38.460 -0.024 0.000 1.221 68 Y HN -0.274 nan 8.280 nan 0.000 0.460 69 D N 1.162 121.638 120.400 0.126 0.000 2.271 69 D HA 0.180 4.820 4.640 -0.001 0.000 0.206 69 D C 0.048 176.385 176.300 0.061 0.000 0.967 69 D CA 0.683 54.723 54.000 0.066 0.000 0.867 69 D CB 0.498 41.315 40.800 0.028 0.000 0.960 69 D HN 0.454 nan 8.370 nan 0.000 0.509 70 A N 0.562 123.429 122.820 0.078 0.000 2.455 70 A HA 0.638 4.957 4.320 -0.001 0.000 0.300 70 A C -1.139 176.431 177.584 -0.023 0.000 1.040 70 A CA -0.582 51.470 52.037 0.025 0.000 0.697 70 A CB 1.471 20.465 19.000 -0.009 0.000 1.265 70 A HN 0.006 nan 8.150 nan 0.000 0.407 71 I N 2.707 123.232 120.570 -0.075 0.000 2.418 71 I HA 0.392 4.561 4.170 -0.001 0.000 0.287 71 I C -0.799 175.150 176.117 -0.281 0.000 1.008 71 I CA -0.319 60.797 61.300 -0.308 0.000 1.104 71 I CB 1.754 39.450 38.000 -0.505 0.000 1.264 71 I HN 0.492 nan 8.210 nan 0.000 0.438 72 I N 6.161 126.584 120.570 -0.245 0.000 2.312 72 I HA 0.346 4.515 4.170 -0.001 0.000 0.290 72 I C -0.789 175.322 176.117 -0.010 0.000 1.008 72 I CA -0.359 60.951 61.300 0.017 0.000 1.226 72 I CB 0.647 38.731 38.000 0.140 0.000 1.371 72 I HN 0.336 nan 8.210 nan 0.000 0.468 73 F N 3.804 123.841 119.950 0.145 0.000 2.408 73 F HA 0.622 5.149 4.527 -0.000 0.000 0.344 73 F C 0.936 176.490 175.800 -0.411 0.000 1.112 73 F CA -0.599 57.383 58.000 -0.029 0.000 1.096 73 F CB 1.770 40.767 39.000 -0.006 0.000 1.129 73 F HN 0.414 nan 8.300 nan 0.000 0.486 74 G N 1.453 109.937 108.800 -0.526 0.000 2.544 74 G HA2 0.632 4.591 3.960 -0.001 0.000 0.313 74 G HA3 0.632 4.591 3.960 -0.001 0.000 0.313 74 G C -1.213 173.485 174.900 -0.336 0.000 1.316 74 G CA -0.631 43.754 45.100 -1.192 0.000 0.944 74 G HN 0.568 nan 8.290 nan 0.000 0.489 75 T N 2.304 116.722 114.554 -0.226 0.000 2.906 75 T HA 0.724 5.073 4.350 -0.001 0.000 0.295 75 T C -2.882 171.821 174.700 0.005 0.000 1.061 75 T CA -1.600 60.494 62.100 -0.010 0.000 1.000 75 T CB 2.971 71.838 68.868 -0.002 0.000 1.103 75 T HN 0.398 nan 8.240 nan 0.000 0.486 76 P HA 0.255 nan 4.420 nan 0.000 0.276 76 P C -0.225 177.089 177.300 0.022 0.000 1.252 76 P CA -0.213 62.926 63.100 0.065 0.000 0.802 76 P CB 0.597 32.368 31.700 0.119 0.000 1.035 77 T N 1.296 115.843 114.554 -0.012 0.000 2.913 77 T HA 0.273 4.623 4.350 -0.001 0.000 0.287 77 T C -0.026 174.623 174.700 -0.086 0.000 1.008 77 T CA -0.533 61.542 62.100 -0.041 0.000 1.067 77 T CB -0.149 68.695 68.868 -0.040 0.000 0.996 77 T HN 0.207 nan 8.240 nan 0.000 0.513 78 R N 3.675 124.115 120.500 -0.101 0.000 2.407 78 R HA 0.231 4.571 4.340 -0.001 0.000 0.298 78 R C -0.685 175.557 176.300 -0.098 0.000 1.166 78 R CA -0.589 55.378 56.100 -0.221 0.000 1.006 78 R CB -0.104 30.110 30.300 -0.144 0.000 1.145 78 R HN 0.817 nan 8.270 nan 0.000 0.538 79 F N 1.371 121.317 119.950 -0.008 0.000 3.067 79 F HA -0.270 4.257 4.527 -0.000 0.000 0.279 79 F C 1.325 177.110 175.800 -0.025 0.000 0.945 79 F CA 1.388 59.379 58.000 -0.015 0.000 0.948 79 F CB -1.911 37.080 39.000 -0.015 0.000 0.898 79 F HN 0.908 nan 8.300 nan 0.000 0.746 80 G N -1.140 107.713 108.800 0.087 0.000 2.159 80 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.256 80 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.256 80 G C 0.177 175.076 174.900 -0.002 0.000 0.977 80 G CA 0.259 45.378 45.100 0.032 0.000 0.652 80 G HN 0.601 nan 8.290 nan 0.000 0.531 81 N N -0.352 118.352 118.700 0.007 0.000 2.531 81 N HA 0.755 5.494 4.740 -0.001 0.000 0.290 81 N C 0.830 176.317 175.510 -0.039 0.000 1.257 81 N CA -0.458 52.578 53.050 -0.024 0.000 0.863 81 N CB 0.711 39.194 38.487 -0.006 0.000 1.320 81 N HN 0.506 nan 8.380 nan 0.000 0.538 82 M N -0.656 118.911 119.600 -0.054 0.000 2.207 82 M HA 0.326 4.805 4.480 -0.001 0.000 0.311 82 M C 0.504 176.775 176.300 -0.050 0.000 1.127 82 M CA -0.370 54.898 55.300 -0.053 0.000 1.181 82 M CB 0.210 32.773 32.600 -0.061 0.000 1.409 82 M HN 0.459 nan 8.290 nan 0.000 0.461 83 S N 0.809 116.477 115.700 -0.054 0.000 2.593 83 S HA 0.363 4.832 4.470 -0.001 0.000 0.269 83 S C 1.118 175.641 174.600 -0.127 0.000 1.334 83 S CA -0.437 57.706 58.200 -0.094 0.000 1.015 83 S CB 0.940 64.066 63.200 -0.123 0.000 0.912 83 S HN 0.904 nan 8.310 nan 0.000 0.541 84 G N 1.304 110.021 108.800 -0.138 0.000 2.450 84 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.220 84 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.220 84 G C 1.556 176.361 174.900 -0.158 0.000 1.130 84 G CA 0.854 45.884 45.100 -0.117 0.000 0.760 84 G HN 0.826 nan 8.290 nan 0.000 0.557 85 Q N -0.097 119.523 119.800 -0.301 0.000 2.046 85 Q HA -0.044 4.296 4.340 -0.001 0.000 0.200 85 Q C 2.367 178.258 176.000 -0.182 0.000 0.975 85 Q CA 1.446 57.044 55.803 -0.342 0.000 0.836 85 Q CB -0.804 27.515 28.738 -0.697 0.000 0.896 85 Q HN 0.471 nan 8.270 nan 0.000 0.428 86 M N 1.197 120.696 119.600 -0.168 0.000 2.159 86 M HA -0.084 4.396 4.480 -0.001 0.000 0.263 86 M C 2.143 178.473 176.300 0.051 0.000 1.063 86 M CA 1.657 56.951 55.300 -0.010 0.000 1.110 86 M CB -0.244 32.355 32.600 -0.001 0.000 1.374 86 M HN 0.112 nan 8.290 nan 0.000 0.411 87 R N -0.537 119.953 120.500 -0.017 0.000 2.066 87 R HA -0.052 4.288 4.340 -0.001 0.000 0.232 87 R C 1.875 178.177 176.300 0.003 0.000 1.131 87 R CA 2.442 58.532 56.100 -0.016 0.000 0.955 87 R CB -1.201 29.072 30.300 -0.045 0.000 0.851 87 R HN 0.461 nan 8.270 nan 0.000 0.432 88 T N 0.771 115.323 114.554 -0.002 0.000 2.720 88 T HA -0.159 4.191 4.350 -0.001 0.000 0.268 88 T C 1.417 176.148 174.700 0.050 0.000 1.037 88 T CA 1.567 63.669 62.100 0.004 0.000 1.144 88 T CB -0.487 68.373 68.868 -0.013 0.000 0.864 88 T HN 0.215 nan 8.240 nan 0.000 0.444 89 F N 1.699 121.619 119.950 -0.050 0.000 2.046 89 F HA -0.079 4.448 4.527 -0.000 0.000 0.297 89 F C 2.011 177.816 175.800 0.008 0.000 1.123 89 F CA 1.262 59.251 58.000 -0.018 0.000 1.199 89 F CB -0.591 38.404 39.000 -0.007 0.000 0.972 89 F HN 0.039 nan 8.300 nan 0.000 0.474 90 L N -0.120 121.160 121.223 0.096 0.000 2.187 90 L HA -0.230 4.109 4.340 -0.001 0.000 0.213 90 L C 1.721 178.560 176.870 -0.051 0.000 1.100 90 L CA 1.257 56.105 54.840 0.012 0.000 0.765 90 L CB -0.781 41.310 42.059 0.054 0.000 0.904 90 L HN 0.098 nan 8.230 nan 0.000 0.437 91 D N -0.582 119.780 120.400 -0.063 0.000 2.350 91 D HA -0.127 4.513 4.640 -0.001 0.000 0.216 91 D C 1.882 178.124 176.300 -0.096 0.000 0.968 91 D CA 0.696 54.649 54.000 -0.077 0.000 0.894 91 D CB 0.038 40.798 40.800 -0.067 0.000 0.909 91 D HN 0.285 nan 8.370 nan 0.000 0.520 92 Q N -0.681 119.024 119.800 -0.158 0.000 2.320 92 Q HA 0.057 4.397 4.340 -0.001 0.000 0.201 92 Q C 1.226 177.144 176.000 -0.137 0.000 0.910 92 Q CA 0.344 56.048 55.803 -0.164 0.000 0.946 92 Q CB -0.223 28.374 28.738 -0.235 0.000 1.062 92 Q HN 0.331 nan 8.270 nan 0.000 0.503 93 T N -3.738 110.769 114.554 -0.079 0.000 3.235 93 T HA 0.214 4.563 4.350 -0.001 0.000 0.251 93 T C 1.567 176.393 174.700 0.210 0.000 1.060 93 T CA 0.327 62.459 62.100 0.054 0.000 0.949 93 T CB 0.129 69.063 68.868 0.110 0.000 1.020 93 T HN 0.202 nan 8.240 nan 0.000 0.564 94 G N 1.837 110.701 108.800 0.105 0.000 2.440 94 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.218 94 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.218 94 G C 1.554 176.594 174.900 0.234 0.000 1.154 94 G CA 0.480 45.662 45.100 0.136 0.000 0.767 94 G HN 0.604 nan 8.290 nan 0.000 0.552 95 G N 0.898 109.787 108.800 0.149 0.000 2.440 95 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.218 95 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.218 95 G C 1.818 176.817 174.900 0.165 0.000 1.154 95 G CA 0.840 46.020 45.100 0.132 0.000 0.767 95 G HN 0.426 nan 8.290 nan 0.000 0.552 96 L N -1.408 119.933 121.223 0.196 0.000 2.017 96 L HA -0.041 4.299 4.340 -0.001 0.000 0.208 96 L C 2.622 179.672 176.870 0.300 0.000 1.073 96 L CA 1.378 56.348 54.840 0.217 0.000 0.745 96 L CB -0.470 41.718 42.059 0.215 0.000 0.894 96 L HN 0.455 nan 8.230 nan 0.000 0.432 97 W N 1.037 122.473 121.300 0.227 0.000 2.335 97 W HA -0.261 4.399 4.660 -0.001 0.000 0.311 97 W C 2.524 179.078 176.519 0.059 0.000 1.213 97 W CA 1.998 59.407 57.345 0.106 0.000 1.274 97 W CB -0.106 29.287 29.460 -0.112 0.000 1.148 97 W HN 0.105 nan 8.180 nan 0.000 0.498 98 A N -0.205 122.750 122.820 0.224 0.000 1.969 98 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 98 A C 2.017 179.520 177.584 -0.136 0.000 1.169 98 A CA 2.234 54.278 52.037 0.012 0.000 0.635 98 A CB -1.309 17.808 19.000 0.195 0.000 0.810 98 A HN 0.383 nan 8.150 nan 0.000 0.445 99 S N -1.947 113.723 115.700 -0.050 0.000 2.558 99 S HA 0.369 4.838 4.470 -0.001 0.000 0.217 99 S C 1.359 175.906 174.600 -0.088 0.000 0.975 99 S CA 0.967 59.133 58.200 -0.058 0.000 0.912 99 S CB -0.349 62.850 63.200 -0.001 0.000 0.776 99 S HN 1.904 nan 8.310 nan 0.000 0.526 100 G N 1.080 109.810 108.800 -0.117 0.000 2.198 100 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.257 100 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.257 100 G C 0.902 175.846 174.900 0.073 0.000 1.042 100 G CA 0.213 45.278 45.100 -0.059 0.000 0.791 100 G HN 1.098 nan 8.290 nan 0.000 0.502 101 A N -0.690 122.187 122.820 0.094 0.000 1.940 101 A HA 0.143 4.463 4.320 -0.001 0.000 0.219 101 A C 2.229 179.889 177.584 0.127 0.000 1.176 101 A CA 1.781 53.879 52.037 0.101 0.000 0.631 101 A CB -0.181 18.879 19.000 0.100 0.000 0.814 101 A HN 0.986 nan 8.150 nan 0.000 0.446 102 L N -2.125 119.201 121.223 0.172 0.000 2.607 102 L HA 0.180 4.520 4.340 -0.001 0.000 0.228 102 L C 0.495 177.458 176.870 0.155 0.000 1.123 102 L CA -0.568 54.357 54.840 0.142 0.000 0.890 102 L CB -0.317 41.784 42.059 0.069 0.000 1.103 102 L HN 0.406 nan 8.230 nan 0.000 0.468 103 Y N 1.479 121.823 120.300 0.073 0.000 2.717 103 Y HA 0.207 4.756 4.550 -0.001 0.000 0.330 103 Y C 1.480 177.403 175.900 0.038 0.000 1.217 103 Y CA 1.098 59.227 58.100 0.048 0.000 1.506 103 Y CB 0.656 39.113 38.460 -0.005 0.000 1.268 103 Y HN 0.266 nan 8.280 nan 0.000 0.561 104 G N 3.831 112.397 108.800 -0.390 0.000 2.184 104 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.264 104 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.264 104 G C 0.179 175.042 174.900 -0.063 0.000 0.975 104 G CA 0.228 45.222 45.100 -0.177 0.000 0.642 104 G HN 0.563 nan 8.290 nan 0.000 0.536 105 K N 0.127 120.510 120.400 -0.029 0.000 2.154 105 K HA 0.555 4.874 4.320 -0.001 0.000 0.264 105 K C 0.831 177.431 176.600 0.000 0.000 1.008 105 K CA -0.656 55.637 56.287 0.011 0.000 0.937 105 K CB 1.130 33.662 32.500 0.053 0.000 1.002 105 K HN 0.201 nan 8.250 nan 0.000 0.469 106 L N 1.900 123.123 121.223 0.001 0.000 2.416 106 L HA 0.202 4.541 4.340 -0.001 0.000 0.272 106 L C 0.183 177.081 176.870 0.047 0.000 1.161 106 L CA -0.187 54.648 54.840 -0.009 0.000 0.845 106 L CB 0.661 42.696 42.059 -0.041 0.000 1.119 106 L HN 0.713 nan 8.230 nan 0.000 0.464 107 A N 2.988 125.851 122.820 0.071 0.000 2.414 107 A HA 0.777 5.097 4.320 -0.001 0.000 0.306 107 A C -0.697 176.998 177.584 0.185 0.000 1.054 107 A CA -0.389 51.773 52.037 0.208 0.000 0.724 107 A CB 2.119 21.290 19.000 0.284 0.000 1.267 107 A HN 0.556 nan 8.150 nan 0.000 0.418 108 S N -0.441 115.446 115.700 0.311 0.000 2.607 108 S HA 0.786 5.255 4.470 -0.001 0.000 0.273 108 S C -1.591 173.309 174.600 0.500 0.000 1.148 108 S CA -0.002 58.408 58.200 0.349 0.000 0.833 108 S CB 1.768 65.118 63.200 0.251 0.000 1.130 108 S HN 2.146 nan 8.310 nan 0.000 0.470 109 V N 3.483 123.714 119.914 0.529 0.000 2.971 109 V HA 0.954 5.073 4.120 -0.001 0.000 0.309 109 V C -1.955 174.395 176.094 0.427 0.000 1.130 109 V CA -0.807 61.759 62.300 0.443 0.000 0.964 109 V CB 1.655 33.663 31.823 0.308 0.000 1.029 109 V HN 0.923 nan 8.190 nan 0.000 0.427 110 F N 3.256 123.312 119.950 0.177 0.000 2.588 110 F HA 0.987 5.514 4.527 -0.001 0.000 0.314 110 F C -0.273 175.585 175.800 0.096 0.000 1.069 110 F CA -0.108 57.963 58.000 0.119 0.000 0.931 110 F CB 1.571 40.629 39.000 0.097 0.000 1.260 110 F HN 0.836 nan 8.300 nan 0.000 0.465 111 S N 0.637 116.423 115.700 0.143 0.000 2.794 111 S HA 0.842 5.311 4.470 -0.001 0.000 0.299 111 S C -1.328 173.328 174.600 0.093 0.000 1.179 111 S CA -0.575 57.647 58.200 0.036 0.000 0.838 111 S CB 1.383 64.578 63.200 -0.008 0.000 1.206 111 S HN 1.211 nan 8.310 nan 0.000 0.523 112 S N 0.225 115.953 115.700 0.047 0.000 2.548 112 S HA 0.800 5.270 4.470 -0.001 0.000 0.276 112 S C -0.712 173.882 174.600 -0.010 0.000 1.129 112 S CA -0.042 58.178 58.200 0.034 0.000 0.931 112 S CB 1.318 64.552 63.200 0.056 0.000 1.068 112 S HN 1.405 nan 8.310 nan 0.000 0.480 113 T N 0.904 115.437 114.554 -0.035 0.000 2.888 113 T HA 0.966 5.316 4.350 -0.001 0.000 0.288 113 T C 0.678 175.323 174.700 -0.092 0.000 1.063 113 T CA 0.125 62.194 62.100 -0.051 0.000 1.010 113 T CB 0.852 69.704 68.868 -0.028 0.000 1.214 113 T HN 1.989 nan 8.240 nan 0.000 0.533 114 G N 0.317 109.064 108.800 -0.088 0.000 2.445 114 G HA2 0.223 4.183 3.960 -0.001 0.000 0.212 114 G HA3 0.223 4.183 3.960 -0.001 0.000 0.212 114 G C 0.779 175.644 174.900 -0.059 0.000 1.217 114 G CA 1.690 46.758 45.100 -0.053 0.000 1.002 114 G HN 2.730 nan 8.290 nan 0.000 0.574 115 T N -4.179 110.353 114.554 -0.037 0.000 9.545 115 T HA 0.167 4.516 4.350 -0.001 0.000 0.344 115 T C 2.181 176.877 174.700 -0.007 0.000 1.908 115 T CA 2.754 64.844 62.100 -0.017 0.000 3.011 115 T CB -1.620 67.242 68.868 -0.009 0.000 2.298 115 T HN 3.349 nan 8.240 nan 0.000 0.992 116 G N 0.903 109.697 108.800 -0.010 0.000 2.336 116 G HA2 0.086 4.046 3.960 -0.001 0.000 0.233 116 G HA3 0.086 4.046 3.960 -0.001 0.000 0.233 116 G C 1.204 176.109 174.900 0.009 0.000 1.053 116 G CA 0.717 45.818 45.100 0.001 0.000 0.625 116 G HN 2.095 nan 8.290 nan 0.000 0.511 117 G N -0.317 108.491 108.800 0.012 0.000 2.343 117 G HA2 0.525 4.484 3.960 -0.001 0.000 0.254 117 G HA3 0.525 4.484 3.960 -0.001 0.000 0.254 117 G C 1.444 176.355 174.900 0.019 0.000 1.277 117 G CA 1.719 46.831 45.100 0.020 0.000 0.909 117 G HN 1.999 nan 8.290 nan 0.000 0.502 118 G N 1.721 110.529 108.800 0.014 0.000 2.194 118 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.236 118 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.236 118 G C 1.239 176.130 174.900 -0.014 0.000 0.987 118 G CA 0.958 46.059 45.100 0.003 0.000 0.635 118 G HN 1.045 nan 8.290 nan 0.000 0.520 119 Q N 0.190 119.989 119.800 -0.001 0.000 2.124 119 Q HA -0.000 4.340 4.340 -0.001 0.000 0.202 119 Q C 1.966 177.961 176.000 -0.008 0.000 0.977 119 Q CA 1.708 57.512 55.803 0.002 0.000 0.850 119 Q CB -0.375 28.377 28.738 0.023 0.000 0.901 119 Q HN 0.672 nan 8.270 nan 0.000 0.429 120 E N 0.859 121.061 120.200 0.003 0.000 2.028 120 E HA -0.146 4.203 4.350 -0.001 0.000 0.190 120 E C 2.307 178.766 176.600 -0.235 0.000 0.984 120 E CA 0.906 57.279 56.400 -0.045 0.000 0.800 120 E CB -0.040 29.691 29.700 0.051 0.000 0.758 120 E HN 0.354 nan 8.360 nan 0.000 0.448 121 Q N 0.431 120.133 119.800 -0.164 0.000 2.181 121 Q HA -0.133 4.207 4.340 -0.001 0.000 0.205 121 Q C 2.263 178.148 176.000 -0.192 0.000 0.980 121 Q CA 1.508 57.203 55.803 -0.179 0.000 0.862 121 Q CB -0.619 28.062 28.738 -0.095 0.000 0.905 121 Q HN 0.306 nan 8.270 nan 0.000 0.429 122 T N 1.416 115.879 114.554 -0.152 0.000 2.777 122 T HA -0.055 4.294 4.350 -0.001 0.000 0.266 122 T C 2.059 176.631 174.700 -0.212 0.000 1.040 122 T CA 0.878 62.895 62.100 -0.138 0.000 1.141 122 T CB -0.143 68.674 68.868 -0.086 0.000 0.868 122 T HN 0.192 nan 8.240 nan 0.000 0.444 123 I N 1.766 122.163 120.570 -0.290 0.000 2.163 123 I HA -0.184 3.985 4.170 -0.001 0.000 0.240 123 I C 3.024 178.642 176.117 -0.831 0.000 1.081 123 I CA 1.682 62.706 61.300 -0.460 0.000 1.353 123 I CB -0.745 37.004 38.000 -0.419 0.000 1.054 123 I HN 0.397 nan 8.210 nan 0.000 0.407 124 T N -1.755 112.256 114.554 -0.905 0.000 2.867 124 T HA -0.139 4.210 4.350 -0.001 0.000 0.268 124 T C 1.911 176.404 174.700 -0.345 0.000 1.057 124 T CA 1.347 62.908 62.100 -0.898 0.000 1.136 124 T CB -0.625 67.806 68.868 -0.728 0.000 0.874 124 T HN 0.443 nan 8.240 nan 0.000 0.466 125 S N 0.709 116.250 115.700 -0.265 0.000 2.461 125 S HA -0.041 4.429 4.470 -0.001 0.000 0.228 125 S C 2.035 176.577 174.600 -0.097 0.000 1.005 125 S CA 0.898 59.020 58.200 -0.130 0.000 0.942 125 S CB -1.059 62.073 63.200 -0.114 0.000 0.776 125 S HN 0.524 nan 8.310 nan 0.000 0.514 126 T N 0.964 115.434 114.554 -0.139 0.000 2.812 126 T HA -0.017 4.333 4.350 -0.001 0.000 0.264 126 T C 1.223 175.948 174.700 0.042 0.000 1.042 126 T CA 1.060 63.102 62.100 -0.097 0.000 1.140 126 T CB -0.385 68.405 68.868 -0.130 0.000 0.870 126 T HN 0.507 nan 8.240 nan 0.000 0.445 127 W N 2.121 123.377 121.300 -0.073 0.000 2.325 127 W HA -0.112 4.547 4.660 -0.001 0.000 0.299 127 W C 2.570 179.084 176.519 -0.009 0.000 1.215 127 W CA 0.744 58.068 57.345 -0.035 0.000 1.244 127 W CB -1.824 27.631 29.460 -0.008 0.000 1.140 127 W HN 0.279 nan 8.180 nan 0.000 0.523 128 T N -0.375 114.311 114.554 0.220 0.000 2.635 128 T HA -0.223 4.126 4.350 -0.001 0.000 0.267 128 T C 1.747 176.543 174.700 0.160 0.000 1.040 128 T CA 2.642 64.846 62.100 0.173 0.000 1.156 128 T CB -0.871 68.046 68.868 0.083 0.000 0.863 128 T HN 0.054 nan 8.240 nan 0.000 0.430 129 T N 2.425 116.998 114.554 0.031 0.000 2.746 129 T HA 0.025 4.374 4.350 -0.001 0.000 0.267 129 T C 1.975 176.759 174.700 0.140 0.000 1.039 129 T CA 0.908 62.999 62.100 -0.014 0.000 1.142 129 T CB -0.509 68.315 68.868 -0.072 0.000 0.866 129 T HN 0.287 nan 8.240 nan 0.000 0.444 130 L N 0.714 121.995 121.223 0.096 0.000 2.127 130 L HA -0.084 4.256 4.340 -0.001 0.000 0.211 130 L C 2.976 179.957 176.870 0.185 0.000 1.089 130 L CA 1.175 56.089 54.840 0.122 0.000 0.757 130 L CB -0.745 41.340 42.059 0.044 0.000 0.899 130 L HN 0.237 nan 8.230 nan 0.000 0.434 131 A N -1.067 121.866 122.820 0.188 0.000 1.968 131 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 131 A C 2.069 179.768 177.584 0.191 0.000 1.169 131 A CA 0.918 53.044 52.037 0.148 0.000 0.638 131 A CB -0.737 18.346 19.000 0.138 0.000 0.812 131 A HN 0.432 nan 8.150 nan 0.000 0.446 132 H N -1.563 117.580 119.070 0.122 0.000 2.456 132 H HA -0.094 4.461 4.556 -0.001 0.000 0.296 132 H C 1.133 176.611 175.328 0.249 0.000 1.079 132 H CA 1.344 57.480 56.048 0.146 0.000 1.322 132 H CB 0.018 29.796 29.762 0.027 0.000 1.388 132 H HN 0.587 nan 8.280 nan 0.000 0.538 133 H N -0.263 119.025 119.070 0.363 0.000 2.539 133 H HA 0.039 4.595 4.556 -0.000 0.000 0.267 133 H C 1.322 176.721 175.328 0.118 0.000 0.982 133 H CA 0.673 56.909 56.048 0.313 0.000 1.146 133 H CB 0.368 30.276 29.762 0.242 0.000 1.382 133 H HN 0.550 nan 8.280 nan 0.000 0.577 134 G N 1.589 110.448 108.800 0.098 0.000 2.225 134 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.267 134 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.267 134 G C 0.399 175.068 174.900 -0.386 0.000 1.024 134 G CA 0.313 45.232 45.100 -0.301 0.000 0.784 134 G HN 0.274 nan 8.290 nan 0.000 0.507 135 M N -0.201 119.342 119.600 -0.095 0.000 2.243 135 M HA 0.304 4.783 4.480 -0.001 0.000 0.341 135 M C 0.868 177.100 176.300 -0.113 0.000 1.130 135 M CA -0.163 55.093 55.300 -0.074 0.000 1.162 135 M CB 1.148 33.779 32.600 0.052 0.000 1.497 135 M HN -0.094 nan 8.290 nan 0.000 0.456 136 V N 4.738 124.586 119.914 -0.110 0.000 2.455 136 V HA 0.166 4.285 4.120 -0.001 0.000 0.273 136 V C 0.180 176.202 176.094 -0.119 0.000 1.045 136 V CA -0.036 62.195 62.300 -0.115 0.000 0.976 136 V CB 0.248 32.014 31.823 -0.095 0.000 0.993 136 V HN 0.588 nan 8.190 nan 0.000 0.475 137 I N 5.876 126.330 120.570 -0.193 0.000 2.325 137 I HA 0.315 4.485 4.170 -0.001 0.000 0.291 137 I C -0.093 175.838 176.117 -0.311 0.000 1.019 137 I CA -0.151 60.950 61.300 -0.332 0.000 1.302 137 I CB 1.646 39.281 38.000 -0.608 0.000 1.401 137 I HN 0.442 nan 8.210 nan 0.000 0.485 138 V N 9.332 129.129 119.914 -0.194 0.000 2.326 138 V HA 0.574 4.694 4.120 -0.001 0.000 0.281 138 V C -2.333 173.811 176.094 0.084 0.000 1.015 138 V CA -1.756 60.513 62.300 -0.051 0.000 0.823 138 V CB 1.353 33.157 31.823 -0.030 0.000 1.009 138 V HN 0.520 nan 8.190 nan 0.000 0.436 139 P HA 0.387 nan 4.420 nan 0.000 0.279 139 P C 0.778 178.259 177.300 0.301 0.000 1.276 139 P CA -0.421 62.869 63.100 0.317 0.000 0.801 139 P CB 1.450 33.350 31.700 0.333 0.000 1.127 140 I N -4.665 116.046 120.570 0.235 0.000 4.057 140 I HA 0.324 4.494 4.170 -0.001 0.000 0.334 140 I C 1.096 177.204 176.117 -0.015 0.000 1.308 140 I CA -0.007 61.393 61.300 0.166 0.000 1.125 140 I CB -0.551 37.579 38.000 0.217 0.000 1.034 140 I HN 0.495 nan 8.210 nan 0.000 0.401 141 G N 2.473 111.246 108.800 -0.044 0.000 2.582 141 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.288 141 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.288 141 G C -0.207 174.510 174.900 -0.304 0.000 1.247 141 G CA 0.815 45.870 45.100 -0.074 0.000 0.972 141 G HN 0.485 nan 8.290 nan 0.000 0.557 142 Y N 1.489 121.707 120.300 -0.136 0.000 2.734 142 Y HA 0.536 5.086 4.550 -0.001 0.000 0.278 142 Y C 2.130 177.875 175.900 -0.258 0.000 1.108 142 Y CA 0.717 58.680 58.100 -0.228 0.000 1.211 142 Y CB 0.282 38.682 38.460 -0.099 0.000 1.182 142 Y HN 0.741 nan 8.280 nan 0.000 0.547 143 A N 0.517 123.178 122.820 -0.265 0.000 1.929 143 A HA 0.184 4.504 4.320 -0.001 0.000 0.216 143 A C 1.609 178.876 177.584 -0.527 0.000 1.176 143 A CA 0.807 52.620 52.037 -0.373 0.000 0.628 143 A CB -0.550 18.148 19.000 -0.503 0.000 0.816 143 A HN 0.300 nan 8.150 nan 0.000 0.444 144 A N 0.414 122.804 122.820 -0.718 0.000 2.444 144 A HA 0.354 4.674 4.320 -0.001 0.000 0.287 144 A C 0.927 178.297 177.584 -0.358 0.000 1.195 144 A CA -0.350 51.360 52.037 -0.544 0.000 0.858 144 A CB 0.111 18.827 19.000 -0.474 0.000 1.117 144 A HN 0.407 nan 8.150 nan 0.000 0.521 145 Q N 1.955 121.640 119.800 -0.192 0.000 2.291 145 Q HA -0.163 4.177 4.340 -0.001 0.000 0.205 145 Q C 1.130 177.088 176.000 -0.070 0.000 0.970 145 Q CA 1.512 57.297 55.803 -0.031 0.000 0.876 145 Q CB -0.075 28.726 28.738 0.105 0.000 0.935 145 Q HN 0.927 nan 8.270 nan 0.000 0.455 146 E N 0.753 120.882 120.200 -0.118 0.000 2.160 146 E HA -0.141 4.208 4.350 -0.001 0.000 0.195 146 E C 1.893 178.408 176.600 -0.142 0.000 0.991 146 E CA 0.597 56.944 56.400 -0.089 0.000 0.810 146 E CB -0.344 29.307 29.700 -0.082 0.000 0.742 146 E HN 0.301 nan 8.360 nan 0.000 0.466 147 L N -0.494 120.544 121.223 -0.309 0.000 2.349 147 L HA -0.148 4.191 4.340 -0.001 0.000 0.220 147 L C 1.466 178.176 176.870 -0.266 0.000 1.130 147 L CA 0.919 55.545 54.840 -0.357 0.000 0.791 147 L CB -0.336 41.392 42.059 -0.551 0.000 0.918 147 L HN 0.174 nan 8.230 nan 0.000 0.444 148 F N -1.370 118.614 119.950 0.057 0.000 2.743 148 F HA 0.039 4.566 4.527 -0.001 0.000 0.297 148 F C 0.996 176.807 175.800 0.018 0.000 1.131 148 F CA -0.511 57.515 58.000 0.042 0.000 1.426 148 F CB -0.034 38.978 39.000 0.021 0.000 1.116 148 F HN -0.051 nan 8.300 nan 0.000 0.583 149 D N 1.319 121.798 120.400 0.133 0.000 2.344 149 D HA 0.103 4.742 4.640 -0.001 0.000 0.253 149 D C 0.638 176.973 176.300 0.058 0.000 1.255 149 D CA 0.085 54.136 54.000 0.084 0.000 0.894 149 D CB 1.124 41.954 40.800 0.049 0.000 1.067 149 D HN 0.084 nan 8.370 nan 0.000 0.492 150 V N 1.743 121.694 119.914 0.062 0.000 3.177 150 V HA 0.173 4.293 4.120 -0.001 0.000 0.342 150 V C 1.283 177.396 176.094 0.032 0.000 1.379 150 V CA 0.416 62.743 62.300 0.045 0.000 1.191 150 V CB -0.267 31.586 31.823 0.051 0.000 1.167 150 V HN 0.450 nan 8.190 nan 0.000 0.471 151 S N 0.198 115.915 115.700 0.028 0.000 2.503 151 S HA 0.163 4.633 4.470 -0.001 0.000 0.217 151 S C 0.750 175.360 174.600 0.016 0.000 0.999 151 S CA 0.150 58.363 58.200 0.020 0.000 0.914 151 S CB -0.217 62.995 63.200 0.020 0.000 0.782 151 S HN 0.897 nan 8.310 nan 0.000 0.520 152 Q N 0.856 120.665 119.800 0.015 0.000 2.423 152 Q HA 0.702 5.042 4.340 -0.001 0.000 0.278 152 Q C -0.511 175.495 176.000 0.011 0.000 1.097 152 Q CA -1.275 54.534 55.803 0.011 0.000 0.809 152 Q CB 2.023 30.766 28.738 0.009 0.000 1.391 152 Q HN 0.191 nan 8.270 nan 0.000 0.428 153 V N 0.166 120.085 119.914 0.009 0.000 2.655 153 V HA 0.456 4.576 4.120 -0.001 0.000 0.300 153 V C -0.415 175.683 176.094 0.006 0.000 1.044 153 V CA 0.015 62.320 62.300 0.008 0.000 1.095 153 V CB 0.733 32.560 31.823 0.006 0.000 0.952 153 V HN 0.915 nan 8.190 nan 0.000 0.485 154 R N 3.893 124.395 120.500 0.004 0.000 2.523 154 R HA 0.513 4.853 4.340 -0.001 0.000 0.278 154 R C 0.128 176.425 176.300 -0.005 0.000 1.150 154 R CA 0.035 56.134 56.100 -0.002 0.000 0.987 154 R CB 1.676 31.972 30.300 -0.006 0.000 1.232 154 R HN 1.088 nan 8.270 nan 0.000 0.424 155 G N 0.938 109.737 108.800 -0.002 0.000 2.611 155 G HA2 0.508 4.467 3.960 -0.001 0.000 0.273 155 G HA3 0.508 4.467 3.960 -0.001 0.000 0.273 155 G C 0.034 174.924 174.900 -0.018 0.000 1.305 155 G CA 0.099 45.199 45.100 -0.000 0.000 1.010 155 G HN 0.996 nan 8.290 nan 0.000 0.509 156 G N -2.075 106.716 108.800 -0.014 0.000 2.907 156 G HA2 0.480 4.439 3.960 -0.001 0.000 0.686 156 G HA3 0.480 4.439 3.960 -0.001 0.000 0.686 156 G C -0.240 174.598 174.900 -0.103 0.000 1.115 156 G CA 0.388 45.459 45.100 -0.047 0.000 0.760 156 G HN 2.148 nan 8.290 nan 0.000 0.620 157 T N -0.505 113.959 114.554 -0.150 0.000 2.816 157 T HA 0.833 5.183 4.350 -0.001 0.000 0.299 157 T C -1.945 172.483 174.700 -0.453 0.000 1.230 157 T CA -0.637 61.287 62.100 -0.294 0.000 1.007 157 T CB 2.823 71.567 68.868 -0.207 0.000 1.289 157 T HN 0.448 nan 8.240 nan 0.000 0.508 158 P HA -0.018 nan 4.420 nan 0.000 0.225 158 P C 0.812 177.940 177.300 -0.285 0.000 1.148 158 P CA 0.929 63.633 63.100 -0.659 0.000 0.779 158 P CB -0.302 30.965 31.700 -0.721 0.000 0.780 159 Y N 0.115 120.452 120.300 0.063 0.000 2.395 159 Y HA 0.281 4.831 4.550 -0.001 0.000 0.293 159 Y C 1.653 177.726 175.900 0.288 0.000 1.123 159 Y CA 0.298 58.532 58.100 0.223 0.000 1.227 159 Y CB -0.177 38.218 38.460 -0.109 0.000 1.012 159 Y HN 0.010 nan 8.280 nan 0.000 0.552 160 G N -0.846 108.101 108.800 0.246 0.000 2.340 160 G HA2 0.443 4.402 3.960 -0.001 0.000 0.300 160 G HA3 0.443 4.402 3.960 -0.001 0.000 0.300 160 G C -1.543 173.452 174.900 0.159 0.000 1.488 160 G CA -0.761 44.490 45.100 0.251 0.000 0.878 160 G HN 0.244 nan 8.290 nan 0.000 0.618 161 A N 0.011 122.930 122.820 0.165 0.000 2.520 161 A HA 0.723 5.043 4.320 -0.001 0.000 0.235 161 A C 1.025 178.709 177.584 0.167 0.000 1.065 161 A CA 1.310 53.413 52.037 0.111 0.000 0.764 161 A CB 0.134 19.168 19.000 0.057 0.000 1.002 161 A HN 2.344 nan 8.150 nan 0.000 0.502 162 T N -1.304 113.312 114.554 0.102 0.000 2.864 162 T HA 0.722 5.071 4.350 -0.001 0.000 0.299 162 T C -0.416 174.330 174.700 0.077 0.000 1.166 162 T CA -0.091 62.075 62.100 0.111 0.000 1.007 162 T CB 1.809 70.721 68.868 0.072 0.000 1.219 162 T HN 1.105 nan 8.240 nan 0.000 0.506 163 T N 0.621 115.223 114.554 0.079 0.000 2.893 163 T HA 0.665 5.015 4.350 -0.001 0.000 0.291 163 T C -1.102 173.609 174.700 0.019 0.000 1.028 163 T CA -0.852 61.281 62.100 0.056 0.000 0.995 163 T CB 0.816 69.738 68.868 0.090 0.000 1.051 163 T HN 0.648 nan 8.240 nan 0.000 0.470 164 I N 4.128 124.701 120.570 0.005 0.000 2.307 164 I HA 0.403 4.573 4.170 -0.001 0.000 0.289 164 I C 1.253 177.333 176.117 -0.061 0.000 1.021 164 I CA -0.555 60.728 61.300 -0.027 0.000 1.224 164 I CB 1.516 39.508 38.000 -0.012 0.000 1.376 164 I HN 0.859 nan 8.210 nan 0.000 0.470 165 A N 5.033 127.754 122.820 -0.166 0.000 2.123 165 A HA 0.460 4.779 4.320 -0.001 0.000 0.214 165 A C 1.182 178.678 177.584 -0.147 0.000 1.152 165 A CA 0.569 52.410 52.037 -0.326 0.000 0.728 165 A CB -0.433 18.122 19.000 -0.741 0.000 0.814 165 A HN 1.002 nan 8.150 nan 0.000 0.464 166 G N -2.308 106.436 108.800 -0.092 0.000 2.767 166 G HA2 0.173 4.133 3.960 -0.001 0.000 0.686 166 G HA3 0.173 4.133 3.960 -0.001 0.000 0.686 166 G C 0.876 175.733 174.900 -0.073 0.000 1.213 166 G CA -0.278 44.788 45.100 -0.057 0.000 0.803 166 G HN 1.210 nan 8.290 nan 0.000 0.603 167 G N -0.255 108.514 108.800 -0.052 0.000 2.537 167 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.220 167 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.220 167 G C 1.195 176.055 174.900 -0.067 0.000 1.111 167 G CA 1.827 46.896 45.100 -0.051 0.000 0.748 167 G HN 0.867 nan 8.290 nan 0.000 0.564 168 D N -0.867 119.490 120.400 -0.072 0.000 2.379 168 D HA 0.154 4.794 4.640 -0.001 0.000 0.218 168 D C 2.099 178.329 176.300 -0.116 0.000 1.006 168 D CA 1.287 55.239 54.000 -0.080 0.000 0.893 168 D CB -0.034 40.735 40.800 -0.052 0.000 1.019 168 D HN 0.321 nan 8.370 nan 0.000 0.503 169 G N -0.036 108.705 108.800 -0.099 0.000 2.175 169 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.244 169 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.244 169 G C 1.197 176.158 174.900 0.101 0.000 0.982 169 G CA 1.059 46.126 45.100 -0.055 0.000 0.641 169 G HN 0.424 nan 8.290 nan 0.000 0.527 170 S N -0.307 115.413 115.700 0.033 0.000 2.461 170 S HA 0.238 4.707 4.470 -0.001 0.000 0.228 170 S C 1.229 175.873 174.600 0.073 0.000 1.005 170 S CA 0.435 58.658 58.200 0.039 0.000 0.942 170 S CB 0.188 63.388 63.200 -0.000 0.000 0.776 170 S HN 0.643 nan 8.310 nan 0.000 0.514 171 R N 1.519 122.075 120.500 0.093 0.000 2.694 171 R HA 0.275 4.615 4.340 -0.001 0.000 0.268 171 R C -0.055 176.344 176.300 0.166 0.000 1.061 171 R CA 0.227 56.383 56.100 0.093 0.000 1.133 171 R CB 0.220 30.553 30.300 0.055 0.000 1.020 171 R HN 0.354 nan 8.270 nan 0.000 0.475 172 Q N 1.597 121.455 119.800 0.096 0.000 2.377 172 Q HA 0.352 4.692 4.340 -0.001 0.000 0.271 172 Q C -2.340 173.706 176.000 0.078 0.000 1.077 172 Q CA -2.304 53.543 55.803 0.074 0.000 0.820 172 Q CB 1.767 30.509 28.738 0.008 0.000 1.347 172 Q HN 0.348 nan 8.270 nan 0.000 0.444 173 P HA -0.056 nan 4.420 nan 0.000 0.260 173 P C -0.267 177.046 177.300 0.022 0.000 1.185 173 P CA 0.446 63.578 63.100 0.053 0.000 0.763 173 P CB 0.322 32.044 31.700 0.037 0.000 0.776 174 S N 3.005 118.716 115.700 0.019 0.000 2.600 174 S HA 0.046 4.516 4.470 -0.001 0.000 0.265 174 S C 1.328 175.928 174.600 -0.001 0.000 1.325 174 S CA -0.504 57.701 58.200 0.008 0.000 1.002 174 S CB 0.639 63.843 63.200 0.007 0.000 0.921 174 S HN 0.355 nan 8.310 nan 0.000 0.554 175 Q N 1.124 120.922 119.800 -0.003 0.000 2.112 175 Q HA -0.191 4.149 4.340 -0.001 0.000 0.206 175 Q C 2.020 178.014 176.000 -0.009 0.000 0.987 175 Q CA 2.068 57.867 55.803 -0.007 0.000 0.858 175 Q CB -0.573 28.162 28.738 -0.006 0.000 0.905 175 Q HN 0.876 nan 8.270 nan 0.000 0.420 176 E N 0.482 120.677 120.200 -0.008 0.000 2.077 176 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 176 E C 1.980 178.568 176.600 -0.020 0.000 0.989 176 E CA 0.789 57.180 56.400 -0.014 0.000 0.800 176 E CB 0.050 29.742 29.700 -0.013 0.000 0.746 176 E HN 0.453 nan 8.360 nan 0.000 0.452 177 E N 0.554 120.746 120.200 -0.013 0.000 2.077 177 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 177 E C 2.205 178.794 176.600 -0.018 0.000 0.989 177 E CA 0.759 57.152 56.400 -0.011 0.000 0.800 177 E CB -0.023 29.680 29.700 0.005 0.000 0.746 177 E HN 0.218 nan 8.360 nan 0.000 0.452 178 L N 0.472 121.683 121.223 -0.020 0.000 2.093 178 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 178 L C 2.666 179.518 176.870 -0.029 0.000 1.085 178 L CA 0.824 55.644 54.840 -0.034 0.000 0.755 178 L CB -0.400 41.640 42.059 -0.032 0.000 0.904 178 L HN 0.128 nan 8.230 nan 0.000 0.435 179 S N 0.273 115.964 115.700 -0.016 0.000 2.383 179 S HA -0.162 4.308 4.470 -0.001 0.000 0.229 179 S C 1.927 176.537 174.600 0.018 0.000 1.030 179 S CA 1.276 59.475 58.200 -0.001 0.000 1.002 179 S CB -0.218 62.978 63.200 -0.007 0.000 0.829 179 S HN 0.313 nan 8.310 nan 0.000 0.467 180 I N 1.366 121.934 120.570 -0.002 0.000 2.286 180 I HA -0.057 4.112 4.170 -0.001 0.000 0.245 180 I C 2.778 178.922 176.117 0.044 0.000 1.104 180 I CA 0.920 62.229 61.300 0.014 0.000 1.397 180 I CB -0.530 37.447 38.000 -0.037 0.000 1.072 180 I HN 0.346 nan 8.210 nan 0.000 0.417 181 A N 0.958 123.764 122.820 -0.023 0.000 1.865 181 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 181 A C 2.429 179.958 177.584 -0.091 0.000 1.191 181 A CA 1.693 53.668 52.037 -0.104 0.000 0.623 181 A CB -0.670 18.224 19.000 -0.178 0.000 0.826 181 A HN 0.268 nan 8.150 nan 0.000 0.444 182 R N -2.193 118.276 120.500 -0.052 0.000 2.096 182 R HA -0.218 4.122 4.340 -0.001 0.000 0.240 182 R C 2.170 178.472 176.300 0.004 0.000 1.139 182 R CA 2.030 58.109 56.100 -0.035 0.000 0.952 182 R CB -0.616 29.677 30.300 -0.012 0.000 0.854 182 R HN 0.712 nan 8.270 nan 0.000 0.436 183 Y N 1.514 121.791 120.300 -0.038 0.000 2.114 183 Y HA -0.358 4.192 4.550 -0.001 0.000 0.282 183 Y C 2.552 178.475 175.900 0.038 0.000 1.165 183 Y CA 2.223 60.318 58.100 -0.009 0.000 1.148 183 Y CB -0.372 38.067 38.460 -0.034 0.000 0.972 183 Y HN 0.145 nan 8.280 nan 0.000 0.504 184 Q N -0.341 119.473 119.800 0.023 0.000 2.077 184 Q HA -0.186 4.154 4.340 -0.001 0.000 0.206 184 Q C 2.454 178.402 176.000 -0.087 0.000 0.989 184 Q CA 2.166 57.972 55.803 0.005 0.000 0.853 184 Q CB -0.765 28.009 28.738 0.059 0.000 0.907 184 Q HN 0.630 nan 8.270 nan 0.000 0.418 185 G N 0.141 108.873 108.800 -0.113 0.000 2.418 185 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.217 185 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.217 185 G C 1.220 176.046 174.900 -0.123 0.000 1.158 185 G CA 0.840 45.872 45.100 -0.113 0.000 0.771 185 G HN 0.498 nan 8.290 nan 0.000 0.545 186 E N -0.900 119.208 120.200 -0.154 0.000 2.072 186 E HA -0.133 4.216 4.350 -0.001 0.000 0.190 186 E C 2.063 178.568 176.600 -0.157 0.000 0.982 186 E CA 0.530 56.847 56.400 -0.139 0.000 0.803 186 E CB -0.222 29.404 29.700 -0.123 0.000 0.755 186 E HN 0.468 nan 8.360 nan 0.000 0.453 187 Y N 0.960 120.991 120.300 -0.448 0.000 2.145 187 Y HA -0.201 4.348 4.550 -0.001 0.000 0.286 187 Y C 2.142 177.927 175.900 -0.191 0.000 1.145 187 Y CA 1.699 59.556 58.100 -0.406 0.000 1.148 187 Y CB -0.631 37.413 38.460 -0.693 0.000 0.981 187 Y HN 0.031 nan 8.280 nan 0.000 0.507 188 V N 0.272 119.986 119.914 -0.334 0.000 2.548 188 V HA -0.009 4.111 4.120 -0.001 0.000 0.249 188 V C 2.185 178.149 176.094 -0.218 0.000 1.055 188 V CA 1.780 63.875 62.300 -0.342 0.000 1.065 188 V CB -1.253 30.468 31.823 -0.171 0.000 0.681 188 V HN 0.423 nan 8.190 nan 0.000 0.462 189 A N 0.979 123.709 122.820 -0.150 0.000 1.930 189 A HA 0.087 4.407 4.320 -0.001 0.000 0.217 189 A C 2.391 179.916 177.584 -0.099 0.000 1.175 189 A CA 1.755 53.733 52.037 -0.098 0.000 0.627 189 A CB -1.502 17.455 19.000 -0.071 0.000 0.815 189 A HN 0.739 nan 8.150 nan 0.000 0.443 190 G N -0.140 108.590 108.800 -0.117 0.000 2.446 190 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.217 190 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.217 190 G C 1.463 176.299 174.900 -0.107 0.000 1.168 190 G CA 1.260 46.308 45.100 -0.086 0.000 0.771 190 G HN 0.477 nan 8.290 nan 0.000 0.551 191 L N 1.333 122.435 121.223 -0.201 0.000 2.141 191 L HA 0.266 4.606 4.340 -0.001 0.000 0.209 191 L C 3.012 179.808 176.870 -0.124 0.000 1.094 191 L CA 1.798 56.521 54.840 -0.195 0.000 0.763 191 L CB -0.777 41.067 42.059 -0.359 0.000 0.908 191 L HN 0.239 nan 8.230 nan 0.000 0.437 192 A N -1.131 121.619 122.820 -0.116 0.000 1.877 192 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 192 A C 2.279 179.836 177.584 -0.045 0.000 1.186 192 A CA 2.123 54.119 52.037 -0.067 0.000 0.620 192 A CB -1.062 17.906 19.000 -0.052 0.000 0.822 192 A HN 0.273 nan 8.150 nan 0.000 0.443 193 V N 0.121 120.008 119.914 -0.045 0.000 2.453 193 V HA -0.214 3.906 4.120 -0.001 0.000 0.247 193 V C 2.438 178.517 176.094 -0.025 0.000 1.048 193 V CA 2.055 64.338 62.300 -0.029 0.000 1.049 193 V CB -0.581 31.227 31.823 -0.025 0.000 0.672 193 V HN 0.495 nan 8.190 nan 0.000 0.457 194 K N -0.192 120.190 120.400 -0.030 0.000 2.113 194 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 194 K C 2.062 178.651 176.600 -0.019 0.000 1.047 194 K CA 1.426 57.700 56.287 -0.021 0.000 0.928 194 K CB -0.348 32.139 32.500 -0.021 0.000 0.716 194 K HN 0.397 nan 8.250 nan 0.000 0.446 195 L N 0.342 121.549 121.223 -0.026 0.000 2.131 195 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 195 L C 1.733 178.597 176.870 -0.011 0.000 1.092 195 L CA 1.099 55.928 54.840 -0.019 0.000 0.759 195 L CB -0.145 41.901 42.059 -0.023 0.000 0.903 195 L HN 0.275 nan 8.230 nan 0.000 0.435 196 N N -2.125 116.568 118.700 -0.011 0.000 2.271 196 N HA 0.084 4.824 4.740 -0.001 0.000 0.267 196 N C 0.473 175.976 175.510 -0.011 0.000 0.987 196 N CA 0.786 53.829 53.050 -0.011 0.000 0.824 196 N CB 0.634 39.113 38.487 -0.013 0.000 1.775 196 N HN 0.159 nan 8.380 nan 0.000 0.728 197 G N 0.000 108.793 108.800 -0.011 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 45.093 45.100 -0.012 0.000 0.502 197 G HN 0.000 nan 8.290 nan 0.000 0.925