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 3b6i_1_A DATA FIRST_RESID 2 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.594 177.584 0.017 0.000 1.274 2 A CA 0.000 52.037 52.037 0.000 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 K N 0.921 121.341 120.400 0.034 0.000 2.235 3 K HA 0.639 4.959 4.320 0.001 0.000 0.266 3 K C -1.105 175.638 176.600 0.237 0.000 0.980 3 K CA -0.620 55.730 56.287 0.105 0.000 0.849 3 K CB 2.211 34.700 32.500 -0.019 0.000 1.098 3 K HN 0.409 nan 8.250 nan 0.000 0.445 4 V N 4.460 124.505 119.914 0.218 0.000 2.409 4 V HA 0.278 4.399 4.120 0.001 0.000 0.291 4 V C -0.892 175.173 176.094 -0.048 0.000 1.020 4 V CA -0.968 61.384 62.300 0.087 0.000 0.848 4 V CB 1.337 33.164 31.823 0.006 0.000 0.990 4 V HN 0.546 nan 8.190 nan 0.000 0.430 5 L N 6.852 127.872 121.223 -0.339 0.000 2.272 5 L HA 0.613 4.954 4.340 0.001 0.000 0.289 5 L C -0.300 176.361 176.870 -0.348 0.000 1.032 5 L CA 0.112 54.568 54.840 -0.640 0.000 0.810 5 L CB 1.637 42.958 42.059 -1.230 0.000 1.205 5 L HN 0.450 nan 8.230 nan 0.000 0.422 6 V N 6.705 126.495 119.914 -0.207 0.000 2.334 6 V HA 0.341 4.461 4.120 0.001 0.000 0.267 6 V C -0.251 175.824 176.094 -0.031 0.000 1.040 6 V CA -0.464 61.800 62.300 -0.061 0.000 0.866 6 V CB 0.992 32.825 31.823 0.017 0.000 1.019 6 V HN 0.622 nan 8.190 nan 0.000 0.468 7 L N 8.154 129.312 121.223 -0.109 0.000 2.305 7 L HA 0.725 5.065 4.340 0.001 0.000 0.284 7 L C -0.755 176.110 176.870 -0.007 0.000 1.013 7 L CA -0.225 54.517 54.840 -0.164 0.000 0.819 7 L CB 1.143 42.976 42.059 -0.377 0.000 1.227 7 L HN 0.667 nan 8.230 nan 0.000 0.417 8 Y N 3.621 123.848 120.300 -0.123 0.000 2.615 8 Y HA 0.660 5.211 4.550 0.002 0.000 0.341 8 Y C -2.050 173.823 175.900 -0.045 0.000 1.089 8 Y CA -1.482 56.567 58.100 -0.084 0.000 1.049 8 Y CB 1.168 39.615 38.460 -0.020 0.000 1.296 8 Y HN 0.584 nan 8.280 nan 0.000 0.470 9 Y N 1.575 121.836 120.300 -0.065 0.000 2.376 9 Y HA 0.705 5.256 4.550 0.001 0.000 0.340 9 Y C -1.054 174.956 175.900 0.184 0.000 0.965 9 Y CA -0.853 57.190 58.100 -0.095 0.000 1.078 9 Y CB 2.061 40.462 38.460 -0.098 0.000 1.193 9 Y HN 0.858 nan 8.280 nan 0.000 0.452 10 S N 6.236 121.405 115.700 -0.885 0.000 2.575 10 S HA 0.358 4.828 4.470 0.001 0.000 0.278 10 S C 0.022 174.156 174.600 -0.776 0.000 1.139 10 S CA -0.696 57.193 58.200 -0.519 0.000 0.954 10 S CB 1.327 64.537 63.200 0.017 0.000 1.054 10 S HN 1.008 nan 8.310 nan 0.000 0.483 11 M N 4.313 123.628 119.600 -0.475 0.000 2.412 11 M HA 0.355 4.836 4.480 0.001 0.000 0.263 11 M C 0.056 176.086 176.300 -0.451 0.000 1.122 11 M CA 1.538 56.632 55.300 -0.343 0.000 1.179 11 M CB 0.101 32.462 32.600 -0.398 0.000 1.335 11 M HN 0.824 nan 8.290 nan 0.000 0.465 12 Y N -0.678 119.644 120.300 0.037 0.000 2.531 12 Y HA 0.452 5.004 4.550 0.002 0.000 0.249 12 Y C 1.315 177.173 175.900 -0.069 0.000 1.168 12 Y CA 0.106 58.212 58.100 0.012 0.000 1.226 12 Y CB 0.723 39.240 38.460 0.095 0.000 1.177 12 Y HN 0.475 nan 8.280 nan 0.000 0.527 13 G N -0.462 108.363 108.800 0.042 0.000 2.194 13 G HA2 -0.351 3.610 3.960 0.001 0.000 0.236 13 G HA3 -0.351 3.610 3.960 0.001 0.000 0.236 13 G C 0.629 175.472 174.900 -0.095 0.000 0.987 13 G CA 0.600 45.668 45.100 -0.054 0.000 0.635 13 G HN 0.520 nan 8.290 nan 0.000 0.520 14 H N 0.217 119.310 119.070 0.039 0.000 2.299 14 H HA 0.179 4.735 4.556 -0.000 0.000 0.302 14 H C 2.719 178.060 175.328 0.022 0.000 1.078 14 H CA 1.576 57.642 56.048 0.031 0.000 1.323 14 H CB -0.044 29.748 29.762 0.051 0.000 1.381 14 H HN 0.375 nan 8.280 nan 0.000 0.498 15 I N 0.925 121.589 120.570 0.156 0.000 2.315 15 I HA -0.201 3.969 4.170 0.001 0.000 0.248 15 I C 2.361 178.438 176.117 -0.067 0.000 1.117 15 I CA 1.214 62.587 61.300 0.121 0.000 1.404 15 I CB -0.843 37.222 38.000 0.108 0.000 1.071 15 I HN 0.458 nan 8.210 nan 0.000 0.419 16 E N 0.883 120.952 120.200 -0.218 0.000 2.049 16 E HA -0.240 4.111 4.350 0.001 0.000 0.198 16 E C 2.032 178.452 176.600 -0.301 0.000 1.007 16 E CA 2.355 58.458 56.400 -0.496 0.000 0.809 16 E CB 0.100 29.662 29.700 -0.230 0.000 0.749 16 E HN 0.375 nan 8.360 nan 0.000 0.450 17 T N 1.217 115.680 114.554 -0.151 0.000 2.684 17 T HA -0.181 4.170 4.350 0.001 0.000 0.267 17 T C 1.834 176.470 174.700 -0.106 0.000 1.036 17 T CA 1.604 63.638 62.100 -0.109 0.000 1.148 17 T CB -0.111 68.714 68.868 -0.072 0.000 0.863 17 T HN 0.199 nan 8.240 nan 0.000 0.436 18 M N 0.972 120.539 119.600 -0.056 0.000 2.159 18 M HA 0.010 4.490 4.480 0.001 0.000 0.263 18 M C 2.819 178.953 176.300 -0.277 0.000 1.063 18 M CA 1.328 56.575 55.300 -0.089 0.000 1.110 18 M CB -1.352 31.309 32.600 0.101 0.000 1.374 18 M HN 0.326 nan 8.290 nan 0.000 0.411 19 A N 0.256 122.967 122.820 -0.182 0.000 1.902 19 A HA -0.155 4.165 4.320 0.001 0.000 0.217 19 A C 2.244 179.686 177.584 -0.237 0.000 1.181 19 A CA 1.253 53.158 52.037 -0.220 0.000 0.623 19 A CB -0.453 18.366 19.000 -0.302 0.000 0.818 19 A HN 0.331 nan 8.150 nan 0.000 0.443 20 R N -0.204 120.168 120.500 -0.212 0.000 2.096 20 R HA -0.075 4.265 4.340 0.001 0.000 0.235 20 R C 2.356 178.572 176.300 -0.139 0.000 1.127 20 R CA 1.429 57.440 56.100 -0.148 0.000 0.968 20 R CB -1.215 29.012 30.300 -0.121 0.000 0.861 20 R HN 0.543 nan 8.270 nan 0.000 0.440 21 A N 0.649 123.373 122.820 -0.160 0.000 1.898 21 A HA -0.075 4.245 4.320 0.001 0.000 0.216 21 A C 2.501 179.980 177.584 -0.174 0.000 1.181 21 A CA 1.311 53.263 52.037 -0.142 0.000 0.620 21 A CB -0.551 18.372 19.000 -0.128 0.000 0.819 21 A HN 0.080 nan 8.150 nan 0.000 0.442 22 V N 0.071 119.815 119.914 -0.283 0.000 2.287 22 V HA -0.307 3.814 4.120 0.001 0.000 0.248 22 V C 3.072 179.059 176.094 -0.177 0.000 1.053 22 V CA 2.127 64.249 62.300 -0.297 0.000 1.027 22 V CB -1.296 30.207 31.823 -0.533 0.000 0.646 22 V HN 0.619 nan 8.190 nan 0.000 0.447 23 A N -0.580 122.149 122.820 -0.151 0.000 1.902 23 A HA -0.260 4.060 4.320 0.001 0.000 0.217 23 A C 2.153 179.693 177.584 -0.073 0.000 1.181 23 A CA 1.947 53.928 52.037 -0.094 0.000 0.623 23 A CB -0.521 18.434 19.000 -0.075 0.000 0.818 23 A HN 0.638 nan 8.150 nan 0.000 0.443 24 E N -0.714 119.440 120.200 -0.076 0.000 2.070 24 E HA -0.175 4.175 4.350 0.001 0.000 0.197 24 E C 2.162 178.732 176.600 -0.049 0.000 1.004 24 E CA 1.018 57.385 56.400 -0.055 0.000 0.805 24 E CB -0.441 29.227 29.700 -0.054 0.000 0.744 24 E HN 0.614 nan 8.360 nan 0.000 0.451 25 G N 0.972 109.735 108.800 -0.062 0.000 2.421 25 G HA2 -0.262 3.699 3.960 0.001 0.000 0.216 25 G HA3 -0.262 3.699 3.960 0.001 0.000 0.216 25 G C 1.693 176.559 174.900 -0.057 0.000 1.171 25 G CA 0.933 46.001 45.100 -0.054 0.000 0.775 25 G HN 0.361 nan 8.290 nan 0.000 0.543 26 A N 1.238 124.018 122.820 -0.068 0.000 1.933 26 A HA -0.024 4.296 4.320 0.001 0.000 0.218 26 A C 2.684 180.246 177.584 -0.038 0.000 1.175 26 A CA 2.488 54.490 52.037 -0.058 0.000 0.628 26 A CB -0.687 18.277 19.000 -0.061 0.000 0.814 26 A HN 0.790 nan 8.150 nan 0.000 0.444 27 S N -0.341 115.339 115.700 -0.033 0.000 2.515 27 S HA -0.052 4.419 4.470 0.001 0.000 0.231 27 S C 1.522 176.113 174.600 -0.015 0.000 0.987 27 S CA 1.088 59.276 58.200 -0.020 0.000 0.936 27 S CB -0.295 62.894 63.200 -0.019 0.000 0.766 27 S HN 0.606 nan 8.310 nan 0.000 0.528 28 K N 0.827 121.217 120.400 -0.017 0.000 2.365 28 K HA 0.117 4.438 4.320 0.001 0.000 0.199 28 K C -0.170 176.426 176.600 -0.006 0.000 1.045 28 K CA 0.354 56.636 56.287 -0.009 0.000 0.962 28 K CB -0.096 32.400 32.500 -0.006 0.000 0.759 28 K HN 0.277 nan 8.250 nan 0.000 0.469 29 V N 2.845 122.752 119.914 -0.011 0.000 2.408 29 V HA 0.001 4.122 4.120 0.001 0.000 0.267 29 V C -0.095 175.995 176.094 -0.005 0.000 1.047 29 V CA -0.818 61.477 62.300 -0.008 0.000 0.937 29 V CB 0.921 32.734 31.823 -0.017 0.000 0.999 29 V HN 0.135 nan 8.190 nan 0.000 0.472 30 D N 4.210 124.609 120.400 -0.001 0.000 2.472 30 D HA 0.339 4.979 4.640 0.001 0.000 0.248 30 D C 1.154 177.453 176.300 -0.002 0.000 1.174 30 D CA 1.803 55.802 54.000 -0.001 0.000 0.883 30 D CB 0.773 41.574 40.800 0.002 0.000 1.149 30 D HN 0.914 nan 8.370 nan 0.000 0.488 31 G N 2.325 111.124 108.800 -0.002 0.000 2.194 31 G HA2 -0.111 3.849 3.960 0.001 0.000 0.236 31 G HA3 -0.111 3.849 3.960 0.001 0.000 0.236 31 G C 0.305 175.203 174.900 -0.002 0.000 0.987 31 G CA 0.182 45.280 45.100 -0.003 0.000 0.635 31 G HN 0.931 nan 8.290 nan 0.000 0.520 32 A N 0.395 123.214 122.820 -0.002 0.000 2.276 32 A HA 0.707 5.027 4.320 0.001 0.000 0.300 32 A C 0.037 177.626 177.584 0.009 0.000 1.235 32 A CA -0.106 51.931 52.037 0.001 0.000 0.867 32 A CB 0.437 19.432 19.000 -0.008 0.000 1.137 32 A HN 0.386 nan 8.150 nan 0.000 0.527 33 E N 1.581 121.794 120.200 0.022 0.000 2.115 33 E HA 0.445 4.796 4.350 0.001 0.000 0.282 33 E C -0.967 175.671 176.600 0.064 0.000 0.987 33 E CA -0.277 56.144 56.400 0.035 0.000 0.797 33 E CB 1.645 31.363 29.700 0.030 0.000 1.086 33 E HN 0.397 nan 8.360 nan 0.000 0.397 34 V N 4.079 124.021 119.914 0.046 0.000 2.459 34 V HA 0.419 4.539 4.120 0.001 0.000 0.295 34 V C -0.282 175.838 176.094 0.044 0.000 1.029 34 V CA -0.810 61.511 62.300 0.036 0.000 0.874 34 V CB 1.642 33.464 31.823 -0.002 0.000 0.985 34 V HN 0.375 nan 8.190 nan 0.000 0.438 35 V N 4.979 124.913 119.914 0.034 0.000 2.656 35 V HA 0.544 4.665 4.120 0.001 0.000 0.307 35 V C -0.489 175.577 176.094 -0.047 0.000 1.051 35 V CA -0.638 61.677 62.300 0.025 0.000 0.893 35 V CB 2.333 34.226 31.823 0.116 0.000 0.999 35 V HN 0.601 nan 8.190 nan 0.000 0.426 36 V N 4.891 124.799 119.914 -0.008 0.000 2.409 36 V HA 0.602 4.723 4.120 0.001 0.000 0.291 36 V C -0.153 175.966 176.094 0.042 0.000 1.020 36 V CA -0.682 61.634 62.300 0.026 0.000 0.848 36 V CB 1.582 33.436 31.823 0.052 0.000 0.990 36 V HN 0.867 nan 8.190 nan 0.000 0.430 37 K N 4.024 124.432 120.400 0.013 0.000 2.482 37 K HA 0.663 4.983 4.320 0.001 0.000 0.257 37 K C -0.904 175.547 176.600 -0.248 0.000 0.969 37 K CA -1.047 55.194 56.287 -0.076 0.000 0.842 37 K CB 3.421 35.851 32.500 -0.118 0.000 1.359 37 K HN 0.791 nan 8.250 nan 0.000 0.441 38 R N -0.514 119.728 120.500 -0.430 0.000 2.720 38 R HA 0.554 4.894 4.340 0.001 0.000 0.272 38 R C 0.066 176.048 176.300 -0.531 0.000 0.991 38 R CA -0.857 54.779 56.100 -0.773 0.000 1.010 38 R CB 0.876 30.639 30.300 -0.895 0.000 1.141 38 R HN 0.367 nan 8.270 nan 0.000 0.494 39 V N -1.641 117.949 119.914 -0.539 0.000 2.953 39 V HA 0.421 4.541 4.120 0.001 0.000 0.304 39 V C -2.295 173.655 176.094 -0.240 0.000 1.073 39 V CA -2.374 59.602 62.300 -0.540 0.000 1.064 39 V CB 0.329 31.794 31.823 -0.598 0.000 1.047 39 V HN 0.685 nan 8.190 nan 0.000 0.478 40 P HA 0.178 nan 4.420 nan 0.000 0.266 40 P C -0.436 176.807 177.300 -0.095 0.000 1.195 40 P CA 0.114 63.169 63.100 -0.076 0.000 0.768 40 P CB 0.326 32.028 31.700 0.002 0.000 0.838 41 E N 1.368 121.494 120.200 -0.124 0.000 2.413 41 E HA 0.041 4.392 4.350 0.001 0.000 0.263 41 E C 0.797 177.317 176.600 -0.134 0.000 1.015 41 E CA 0.510 56.816 56.400 -0.157 0.000 0.916 41 E CB 0.197 29.709 29.700 -0.314 0.000 0.947 41 E HN 0.505 nan 8.360 nan 0.000 0.440 42 T N 0.771 115.242 114.554 -0.138 0.000 2.990 42 T HA 0.227 4.577 4.350 0.001 0.000 0.249 42 T C 1.024 175.693 174.700 -0.052 0.000 1.039 42 T CA -0.221 61.825 62.100 -0.091 0.000 1.036 42 T CB 0.019 68.826 68.868 -0.102 0.000 0.994 42 T HN 0.368 nan 8.240 nan 0.000 0.489 43 M N 2.487 122.069 119.600 -0.029 0.000 2.248 43 M HA 0.278 4.759 4.480 0.001 0.000 0.337 43 M C -2.341 173.977 176.300 0.030 0.000 1.121 43 M CA -1.755 53.563 55.300 0.031 0.000 1.155 43 M CB -0.077 32.597 32.600 0.123 0.000 1.514 43 M HN -0.064 nan 8.290 nan 0.000 0.452 44 P HA 0.032 nan 4.420 nan 0.000 0.265 44 P C -2.136 175.210 177.300 0.076 0.000 1.193 44 P CA -0.744 62.380 63.100 0.041 0.000 0.765 44 P CB -0.013 31.712 31.700 0.041 0.000 0.823 45 P HA -0.229 nan 4.420 nan 0.000 0.216 45 P C 1.569 178.957 177.300 0.146 0.000 1.153 45 P CA 1.428 64.584 63.100 0.093 0.000 0.858 45 P CB -0.038 31.689 31.700 0.044 0.000 0.789 46 Q N -0.613 119.243 119.800 0.095 0.000 2.135 46 Q HA -0.155 4.186 4.340 0.001 0.000 0.204 46 Q C 1.998 178.053 176.000 0.091 0.000 0.981 46 Q CA 1.289 57.142 55.803 0.083 0.000 0.856 46 Q CB -0.525 28.246 28.738 0.054 0.000 0.902 46 Q HN 0.223 nan 8.270 nan 0.000 0.425 47 L N -0.550 120.733 121.223 0.101 0.000 2.109 47 L HA -0.102 4.239 4.340 0.001 0.000 0.207 47 L C 2.246 179.185 176.870 0.115 0.000 1.086 47 L CA 0.588 55.482 54.840 0.090 0.000 0.760 47 L CB -0.453 41.654 42.059 0.080 0.000 0.910 47 L HN 0.289 nan 8.230 nan 0.000 0.437 48 F N 1.425 121.383 119.950 0.013 0.000 2.095 48 F HA -0.249 4.279 4.527 0.001 0.000 0.298 48 F C 2.574 178.381 175.800 0.011 0.000 1.104 48 F CA 1.722 59.724 58.000 0.004 0.000 1.232 48 F CB -0.034 38.966 39.000 -0.000 0.000 0.987 48 F HN 0.028 nan 8.300 nan 0.000 0.475 49 E N 0.663 120.904 120.200 0.068 0.000 2.047 49 E HA -0.178 4.173 4.350 0.001 0.000 0.191 49 E C 2.158 178.723 176.600 -0.059 0.000 0.987 49 E CA 1.288 57.673 56.400 -0.025 0.000 0.799 49 E CB -0.473 29.277 29.700 0.082 0.000 0.752 49 E HN 0.503 nan 8.360 nan 0.000 0.449 50 K N 0.546 120.940 120.400 -0.010 0.000 2.283 50 K HA 0.004 4.325 4.320 0.001 0.000 0.202 50 K C 1.846 178.442 176.600 -0.007 0.000 1.048 50 K CA 0.892 57.179 56.287 -0.001 0.000 0.948 50 K CB 0.026 32.537 32.500 0.019 0.000 0.742 50 K HN 0.004 nan 8.250 nan 0.000 0.458 51 A N 0.458 123.261 122.820 -0.028 0.000 2.238 51 A HA 0.176 4.497 4.320 0.001 0.000 0.208 51 A C 1.298 178.914 177.584 0.054 0.000 1.177 51 A CA 0.787 52.833 52.037 0.015 0.000 0.804 51 A CB -0.188 18.824 19.000 0.021 0.000 0.823 51 A HN 0.382 nan 8.150 nan 0.000 0.482 52 G N -1.387 107.383 108.800 -0.050 0.000 2.132 52 G HA2 0.008 3.968 3.960 0.001 0.000 0.228 52 G HA3 0.008 3.968 3.960 0.001 0.000 0.228 52 G C 0.656 175.498 174.900 -0.098 0.000 1.000 52 G CA 0.168 45.264 45.100 -0.005 0.000 0.693 52 G HN 1.371 nan 8.290 nan 0.000 0.515 53 G N -0.299 108.117 108.800 -0.640 0.000 2.484 53 G HA2 0.396 4.356 3.960 0.001 0.000 0.235 53 G HA3 0.396 4.356 3.960 0.001 0.000 0.235 53 G C 0.225 174.772 174.900 -0.588 0.000 1.282 53 G CA 0.414 44.737 45.100 -1.295 0.000 0.857 53 G HN 0.598 nan 8.290 nan 0.000 0.571 54 K N 1.257 121.538 120.400 -0.197 0.000 2.227 54 K HA 0.253 4.574 4.320 0.001 0.000 0.280 54 K C 0.214 176.949 176.600 0.226 0.000 1.041 54 K CA -0.416 55.900 56.287 0.049 0.000 0.905 54 K CB 0.452 32.977 32.500 0.043 0.000 1.068 54 K HN 0.397 nan 8.250 nan 0.000 0.470 55 T N 4.116 118.776 114.554 0.177 0.000 2.916 55 T HA 0.045 4.396 4.350 0.001 0.000 0.303 55 T C -0.328 174.429 174.700 0.095 0.000 1.025 55 T CA 0.133 62.325 62.100 0.152 0.000 1.142 55 T CB 0.658 69.588 68.868 0.103 0.000 0.947 55 T HN 0.554 nan 8.240 nan 0.000 0.544 56 Q N 0.619 120.462 119.800 0.073 0.000 2.394 56 Q HA 0.381 4.721 4.340 0.001 0.000 0.273 56 Q C 1.134 177.162 176.000 0.046 0.000 1.089 56 Q CA -0.714 55.129 55.803 0.068 0.000 0.812 56 Q CB 1.784 30.582 28.738 0.101 0.000 1.353 56 Q HN 0.819 nan 8.270 nan 0.000 0.438 57 T N -2.218 112.365 114.554 0.049 0.000 3.035 57 T HA 0.207 4.557 4.350 0.001 0.000 0.259 57 T C 0.919 175.641 174.700 0.037 0.000 1.078 57 T CA 0.260 62.381 62.100 0.034 0.000 1.132 57 T CB 0.106 68.989 68.868 0.026 0.000 0.900 57 T HN 0.594 nan 8.240 nan 0.000 0.480 58 A N 4.003 126.865 122.820 0.070 0.000 2.540 58 A HA 0.454 4.774 4.320 0.001 0.000 0.239 58 A C -1.974 175.614 177.584 0.007 0.000 1.061 58 A CA -1.121 50.958 52.037 0.069 0.000 0.758 58 A CB -0.301 18.811 19.000 0.187 0.000 0.991 58 A HN 0.380 nan 8.150 nan 0.000 0.502 59 P HA 0.223 nan 4.420 nan 0.000 0.272 59 P C -0.443 176.818 177.300 -0.066 0.000 1.230 59 P CA -0.243 62.843 63.100 -0.024 0.000 0.788 59 P CB 0.478 32.176 31.700 -0.004 0.000 0.949 60 V N 1.578 121.452 119.914 -0.067 0.000 2.530 60 V HA 0.333 4.453 4.120 0.001 0.000 0.282 60 V C 0.961 177.022 176.094 -0.055 0.000 1.048 60 V CA -0.348 61.895 62.300 -0.095 0.000 0.997 60 V CB 0.340 32.121 31.823 -0.070 0.000 0.987 60 V HN 0.718 nan 8.190 nan 0.000 0.477 61 A N 4.225 126.986 122.820 -0.099 0.000 2.351 61 A HA 0.641 4.961 4.320 0.001 0.000 0.257 61 A C 0.598 178.299 177.584 0.194 0.000 1.087 61 A CA -0.049 51.989 52.037 0.001 0.000 0.798 61 A CB 0.389 19.319 19.000 -0.117 0.000 1.033 61 A HN 0.981 nan 8.150 nan 0.000 0.488 62 T N -0.463 114.233 114.554 0.236 0.000 2.929 62 T HA 0.530 4.881 4.350 0.001 0.000 0.284 62 T C -2.196 172.690 174.700 0.309 0.000 1.014 62 T CA -1.753 60.503 62.100 0.259 0.000 1.051 62 T CB 1.393 70.337 68.868 0.126 0.000 1.028 62 T HN 0.277 nan 8.240 nan 0.000 0.485 63 P HA -0.143 nan 4.420 nan 0.000 0.215 63 P C 1.696 179.002 177.300 0.010 0.000 1.153 63 P CA 0.944 63.908 63.100 -0.227 0.000 0.853 63 P CB 0.099 31.550 31.700 -0.415 0.000 0.788 64 Q N 0.963 120.782 119.800 0.032 0.000 2.135 64 Q HA -0.218 4.123 4.340 0.001 0.000 0.204 64 Q C 1.961 178.019 176.000 0.096 0.000 0.981 64 Q CA 2.011 57.847 55.803 0.055 0.000 0.856 64 Q CB -1.028 27.735 28.738 0.042 0.000 0.902 64 Q HN 0.433 nan 8.270 nan 0.000 0.425 65 E N -0.676 119.605 120.200 0.135 0.000 2.338 65 E HA -0.172 4.178 4.350 0.001 0.000 0.197 65 E C 1.500 178.261 176.600 0.268 0.000 1.007 65 E CA 0.723 57.228 56.400 0.176 0.000 0.849 65 E CB -0.301 29.517 29.700 0.197 0.000 0.774 65 E HN 0.284 nan 8.360 nan 0.000 0.506 66 L N 1.520 122.887 121.223 0.241 0.000 2.187 66 L HA -0.160 4.181 4.340 0.001 0.000 0.213 66 L C 2.573 179.587 176.870 0.239 0.000 1.100 66 L CA 1.792 56.784 54.840 0.253 0.000 0.765 66 L CB -0.732 41.437 42.059 0.183 0.000 0.904 66 L HN 0.304 nan 8.230 nan 0.000 0.437 67 A N -0.943 121.966 122.820 0.148 0.000 2.070 67 A HA -0.192 4.129 4.320 0.001 0.000 0.220 67 A C 1.819 179.432 177.584 0.047 0.000 1.159 67 A CA 1.687 53.779 52.037 0.091 0.000 0.656 67 A CB -0.483 18.554 19.000 0.062 0.000 0.800 67 A HN 0.407 nan 8.150 nan 0.000 0.453 68 D N -1.821 118.581 120.400 0.003 0.000 2.363 68 D HA 0.080 4.721 4.640 0.001 0.000 0.220 68 D C -0.290 175.764 176.300 -0.410 0.000 0.994 68 D CA 0.575 54.438 54.000 -0.230 0.000 0.890 68 D CB -0.041 40.539 40.800 -0.367 0.000 0.906 68 D HN 0.549 nan 8.370 nan 0.000 0.530 69 Y N 0.473 120.773 120.300 0.000 0.000 2.496 69 Y HA 0.202 4.753 4.550 0.001 0.000 0.331 69 Y C 1.409 177.303 175.900 -0.009 0.000 1.140 69 Y CA -0.834 57.259 58.100 -0.011 0.000 1.166 69 Y CB 1.274 39.718 38.460 -0.027 0.000 1.249 69 Y HN -0.286 nan 8.280 nan 0.000 0.479 70 D N 0.705 121.185 120.400 0.134 0.000 2.301 70 D HA 0.216 4.857 4.640 0.001 0.000 0.206 70 D C -0.029 176.306 176.300 0.059 0.000 0.979 70 D CA 0.634 54.674 54.000 0.067 0.000 0.874 70 D CB 0.511 41.331 40.800 0.032 0.000 0.968 70 D HN 0.448 nan 8.370 nan 0.000 0.510 71 A N 0.554 123.418 122.820 0.073 0.000 2.486 71 A HA 0.672 4.992 4.320 0.001 0.000 0.300 71 A C -1.152 176.414 177.584 -0.029 0.000 1.048 71 A CA -0.563 51.485 52.037 0.018 0.000 0.696 71 A CB 1.513 20.503 19.000 -0.015 0.000 1.278 71 A HN 0.012 nan 8.150 nan 0.000 0.405 72 I N 2.458 122.982 120.570 -0.077 0.000 2.466 72 I HA 0.399 4.569 4.170 0.001 0.000 0.289 72 I C -0.961 174.985 176.117 -0.285 0.000 1.026 72 I CA -0.286 60.831 61.300 -0.306 0.000 1.078 72 I CB 1.919 39.609 38.000 -0.516 0.000 1.249 72 I HN 0.496 nan 8.210 nan 0.000 0.429 73 I N 6.060 126.479 120.570 -0.252 0.000 2.354 73 I HA 0.345 4.515 4.170 0.001 0.000 0.286 73 I C -0.867 175.270 176.117 0.033 0.000 1.007 73 I CA -0.392 60.930 61.300 0.036 0.000 1.167 73 I CB 0.751 38.833 38.000 0.136 0.000 1.320 73 I HN 0.319 nan 8.210 nan 0.000 0.458 74 F N 3.931 123.974 119.950 0.155 0.000 2.410 74 F HA 0.599 5.126 4.527 0.000 0.000 0.349 74 F C 0.988 176.566 175.800 -0.370 0.000 1.117 74 F CA -0.517 57.477 58.000 -0.010 0.000 1.104 74 F CB 1.624 40.628 39.000 0.007 0.000 1.122 74 F HN 0.390 nan 8.300 nan 0.000 0.483 75 G N 1.079 109.585 108.800 -0.491 0.000 2.470 75 G HA2 0.548 4.508 3.960 0.001 0.000 0.320 75 G HA3 0.548 4.508 3.960 0.001 0.000 0.320 75 G C -1.325 173.351 174.900 -0.373 0.000 1.245 75 G CA -0.606 43.736 45.100 -1.263 0.000 0.935 75 G HN 0.621 nan 8.290 nan 0.000 0.476 76 T N 2.853 117.239 114.554 -0.279 0.000 2.956 76 T HA 0.691 5.041 4.350 0.001 0.000 0.312 76 T C -2.919 171.776 174.700 -0.009 0.000 1.151 76 T CA -1.369 60.710 62.100 -0.034 0.000 1.024 76 T CB 2.567 71.434 68.868 -0.001 0.000 1.140 76 T HN 0.337 nan 8.240 nan 0.000 0.473 77 P HA 0.237 nan 4.420 nan 0.000 0.274 77 P C -0.118 177.192 177.300 0.017 0.000 1.237 77 P CA -0.143 62.989 63.100 0.054 0.000 0.793 77 P CB 0.479 32.242 31.700 0.105 0.000 0.977 78 T N 2.106 116.650 114.554 -0.017 0.000 2.918 78 T HA 0.175 4.525 4.350 0.001 0.000 0.302 78 T C 0.104 174.746 174.700 -0.097 0.000 1.045 78 T CA -0.338 61.734 62.100 -0.047 0.000 1.114 78 T CB -0.297 68.544 68.868 -0.044 0.000 0.965 78 T HN 0.211 nan 8.240 nan 0.000 0.540 79 R N 3.961 124.390 120.500 -0.118 0.000 2.407 79 R HA 0.219 4.560 4.340 0.001 0.000 0.298 79 R C -0.606 175.611 176.300 -0.139 0.000 1.166 79 R CA -0.645 55.298 56.100 -0.261 0.000 1.006 79 R CB -0.018 30.178 30.300 -0.173 0.000 1.145 79 R HN 0.808 nan 8.270 nan 0.000 0.538 80 F N 1.434 121.382 119.950 -0.004 0.000 3.004 80 F HA -0.265 4.262 4.527 0.001 0.000 0.264 80 F C 1.349 177.136 175.800 -0.022 0.000 0.979 80 F CA 1.327 59.320 58.000 -0.012 0.000 0.896 80 F CB -1.990 37.003 39.000 -0.011 0.000 0.813 80 F HN 0.915 nan 8.300 nan 0.000 0.804 81 G N -0.671 108.184 108.800 0.091 0.000 2.162 81 G HA2 -0.337 3.624 3.960 0.001 0.000 0.260 81 G HA3 -0.337 3.624 3.960 0.001 0.000 0.260 81 G C 0.215 175.116 174.900 0.001 0.000 0.976 81 G CA 0.275 45.396 45.100 0.035 0.000 0.655 81 G HN 0.676 nan 8.290 nan 0.000 0.533 82 N N -0.449 118.255 118.700 0.007 0.000 2.531 82 N HA 0.672 5.412 4.740 0.001 0.000 0.290 82 N C 0.813 176.300 175.510 -0.037 0.000 1.257 82 N CA -0.625 52.412 53.050 -0.022 0.000 0.863 82 N CB 0.841 39.325 38.487 -0.005 0.000 1.320 82 N HN 0.439 nan 8.380 nan 0.000 0.538 83 M N 0.221 119.792 119.600 -0.049 0.000 2.245 83 M HA 0.141 4.622 4.480 0.001 0.000 0.312 83 M C 0.356 176.631 176.300 -0.041 0.000 1.070 83 M CA -0.181 55.092 55.300 -0.044 0.000 1.162 83 M CB 0.173 32.743 32.600 -0.051 0.000 1.448 83 M HN 0.432 nan 8.290 nan 0.000 0.446 84 S N 1.662 117.340 115.700 -0.037 0.000 2.579 84 S HA 0.287 4.758 4.470 0.001 0.000 0.275 84 S C 1.211 175.743 174.600 -0.114 0.000 1.345 84 S CA -0.430 57.725 58.200 -0.074 0.000 1.031 84 S CB 0.807 63.964 63.200 -0.072 0.000 0.892 84 S HN 0.931 nan 8.310 nan 0.000 0.529 85 G N 1.183 109.906 108.800 -0.128 0.000 2.469 85 G HA2 -0.240 3.721 3.960 0.001 0.000 0.220 85 G HA3 -0.240 3.721 3.960 0.001 0.000 0.220 85 G C 1.246 176.043 174.900 -0.172 0.000 1.136 85 G CA 1.089 46.115 45.100 -0.123 0.000 0.759 85 G HN 0.748 nan 8.290 nan 0.000 0.562 86 Q N -0.817 118.782 119.800 -0.334 0.000 2.050 86 Q HA -0.010 4.331 4.340 0.001 0.000 0.202 86 Q C 2.422 178.312 176.000 -0.183 0.000 0.980 86 Q CA 1.707 57.270 55.803 -0.400 0.000 0.840 86 Q CB -0.365 27.760 28.738 -1.022 0.000 0.898 86 Q HN 0.502 nan 8.270 nan 0.000 0.424 87 M N 0.038 119.551 119.600 -0.144 0.000 2.132 87 M HA -0.087 4.393 4.480 0.001 0.000 0.263 87 M C 1.906 178.239 176.300 0.055 0.000 1.065 87 M CA 1.553 56.856 55.300 0.006 0.000 1.122 87 M CB -0.058 32.556 32.600 0.023 0.000 1.365 87 M HN -0.031 nan 8.290 nan 0.000 0.411 88 R N -0.513 119.981 120.500 -0.011 0.000 2.073 88 R HA -0.080 4.260 4.340 0.001 0.000 0.234 88 R C 1.862 178.165 176.300 0.005 0.000 1.134 88 R CA 2.516 58.608 56.100 -0.013 0.000 0.952 88 R CB -1.229 29.046 30.300 -0.042 0.000 0.850 88 R HN 0.461 nan 8.270 nan 0.000 0.433 89 T N 0.492 115.045 114.554 -0.001 0.000 2.746 89 T HA -0.134 4.216 4.350 0.001 0.000 0.267 89 T C 1.405 176.135 174.700 0.049 0.000 1.039 89 T CA 1.515 63.617 62.100 0.002 0.000 1.142 89 T CB -0.445 68.413 68.868 -0.017 0.000 0.866 89 T HN 0.244 nan 8.240 nan 0.000 0.444 90 F N 1.564 121.485 119.950 -0.048 0.000 2.102 90 F HA -0.004 4.524 4.527 0.002 0.000 0.298 90 F C 1.929 177.738 175.800 0.015 0.000 1.105 90 F CA 1.148 59.138 58.000 -0.016 0.000 1.239 90 F CB -0.417 38.578 39.000 -0.008 0.000 0.991 90 F HN 0.041 nan 8.300 nan 0.000 0.474 91 L N -0.154 121.159 121.223 0.150 0.000 2.131 91 L HA -0.210 4.131 4.340 0.001 0.000 0.210 91 L C 1.730 178.587 176.870 -0.022 0.000 1.092 91 L CA 1.150 56.029 54.840 0.065 0.000 0.759 91 L CB -0.784 41.324 42.059 0.081 0.000 0.903 91 L HN 0.054 nan 8.230 nan 0.000 0.435 92 D N -0.433 119.940 120.400 -0.046 0.000 2.350 92 D HA -0.137 4.504 4.640 0.001 0.000 0.216 92 D C 1.999 178.245 176.300 -0.091 0.000 0.968 92 D CA 0.733 54.690 54.000 -0.071 0.000 0.894 92 D CB 0.012 40.772 40.800 -0.066 0.000 0.909 92 D HN 0.322 nan 8.370 nan 0.000 0.520 93 Q N -0.606 119.105 119.800 -0.149 0.000 2.360 93 Q HA 0.038 4.379 4.340 0.001 0.000 0.202 93 Q C 1.353 177.265 176.000 -0.147 0.000 0.915 93 Q CA 0.442 56.138 55.803 -0.178 0.000 0.943 93 Q CB -0.195 28.369 28.738 -0.289 0.000 1.064 93 Q HN 0.357 nan 8.270 nan 0.000 0.511 94 T N -3.497 111.009 114.554 -0.079 0.000 3.235 94 T HA 0.216 4.567 4.350 0.001 0.000 0.251 94 T C 1.577 176.401 174.700 0.206 0.000 1.060 94 T CA 0.336 62.470 62.100 0.058 0.000 0.949 94 T CB 0.113 69.064 68.868 0.138 0.000 1.020 94 T HN 0.204 nan 8.240 nan 0.000 0.564 95 G N 1.709 110.570 108.800 0.103 0.000 2.422 95 G HA2 0.019 3.979 3.960 0.001 0.000 0.218 95 G HA3 0.019 3.979 3.960 0.001 0.000 0.218 95 G C 1.518 176.559 174.900 0.235 0.000 1.146 95 G CA 0.451 45.632 45.100 0.135 0.000 0.769 95 G HN 0.601 nan 8.290 nan 0.000 0.547 96 G N 0.875 109.765 108.800 0.149 0.000 2.446 96 G HA2 -0.140 3.820 3.960 0.001 0.000 0.217 96 G HA3 -0.140 3.820 3.960 0.001 0.000 0.217 96 G C 1.698 176.697 174.900 0.166 0.000 1.168 96 G CA 0.923 46.102 45.100 0.133 0.000 0.771 96 G HN 0.317 nan 8.290 nan 0.000 0.551 97 L N -0.803 120.538 121.223 0.197 0.000 2.042 97 L HA 0.017 4.357 4.340 0.001 0.000 0.210 97 L C 2.356 179.425 176.870 0.331 0.000 1.076 97 L CA 1.216 56.192 54.840 0.228 0.000 0.749 97 L CB -0.997 41.190 42.059 0.213 0.000 0.893 97 L HN 0.547 nan 8.230 nan 0.000 0.432 98 W N 0.249 121.700 121.300 0.251 0.000 2.355 98 W HA -0.222 4.438 4.660 0.001 0.000 0.309 98 W C 2.439 179.000 176.519 0.069 0.000 1.206 98 W CA 2.158 59.571 57.345 0.114 0.000 1.284 98 W CB -0.240 29.143 29.460 -0.128 0.000 1.145 98 W HN 0.131 nan 8.180 nan 0.000 0.502 99 A N -0.136 122.809 122.820 0.208 0.000 1.972 99 A HA -0.188 4.133 4.320 0.001 0.000 0.219 99 A C 1.999 179.494 177.584 -0.147 0.000 1.169 99 A CA 2.260 54.281 52.037 -0.026 0.000 0.635 99 A CB -1.288 17.813 19.000 0.169 0.000 0.810 99 A HN 0.395 nan 8.150 nan 0.000 0.446 100 S N -2.187 113.480 115.700 -0.054 0.000 2.575 100 S HA 0.392 4.862 4.470 0.001 0.000 0.215 100 S C 1.327 175.881 174.600 -0.077 0.000 0.966 100 S CA 0.974 59.139 58.200 -0.057 0.000 0.911 100 S CB -0.248 62.952 63.200 0.001 0.000 0.780 100 S HN 1.888 nan 8.310 nan 0.000 0.514 101 G N 0.994 109.730 108.800 -0.107 0.000 2.179 101 G HA2 -0.246 3.714 3.960 0.001 0.000 0.257 101 G HA3 -0.246 3.714 3.960 0.001 0.000 0.257 101 G C 0.934 175.887 174.900 0.088 0.000 1.010 101 G CA 0.178 45.250 45.100 -0.046 0.000 0.736 101 G HN 1.152 nan 8.290 nan 0.000 0.513 102 A N -0.733 122.149 122.820 0.103 0.000 1.972 102 A HA 0.273 4.594 4.320 0.001 0.000 0.219 102 A C 2.199 179.859 177.584 0.126 0.000 1.169 102 A CA 1.677 53.776 52.037 0.103 0.000 0.635 102 A CB -0.140 18.916 19.000 0.094 0.000 0.810 102 A HN 0.878 nan 8.150 nan 0.000 0.446 103 L N -2.073 119.253 121.223 0.173 0.000 2.640 103 L HA 0.180 4.521 4.340 0.001 0.000 0.230 103 L C 0.434 177.397 176.870 0.155 0.000 1.123 103 L CA -0.489 54.432 54.840 0.136 0.000 0.900 103 L CB -0.221 41.855 42.059 0.029 0.000 1.146 103 L HN 0.421 nan 8.230 nan 0.000 0.484 104 Y N 1.273 121.623 120.300 0.083 0.000 2.632 104 Y HA 0.233 4.784 4.550 0.001 0.000 0.329 104 Y C 1.455 177.379 175.900 0.040 0.000 1.174 104 Y CA 1.088 59.222 58.100 0.057 0.000 1.469 104 Y CB 0.693 39.156 38.460 0.005 0.000 1.242 104 Y HN 0.258 nan 8.280 nan 0.000 0.540 105 G N 3.838 112.421 108.800 -0.362 0.000 2.212 105 G HA2 -0.310 3.651 3.960 0.001 0.000 0.266 105 G HA3 -0.310 3.651 3.960 0.001 0.000 0.266 105 G C 0.293 175.158 174.900 -0.059 0.000 0.978 105 G CA 0.221 45.224 45.100 -0.163 0.000 0.632 105 G HN 0.573 nan 8.290 nan 0.000 0.537 106 K N 0.209 120.596 120.400 -0.022 0.000 2.295 106 K HA 0.519 4.839 4.320 0.001 0.000 0.270 106 K C 0.859 177.459 176.600 -0.000 0.000 1.011 106 K CA -0.482 55.812 56.287 0.013 0.000 0.953 106 K CB 0.834 33.366 32.500 0.054 0.000 0.956 106 K HN 0.241 nan 8.250 nan 0.000 0.477 107 L N 1.930 123.153 121.223 -0.000 0.000 2.426 107 L HA 0.267 4.607 4.340 0.001 0.000 0.271 107 L C 0.157 177.055 176.870 0.047 0.000 1.169 107 L CA -0.163 54.671 54.840 -0.011 0.000 0.836 107 L CB 0.858 42.890 42.059 -0.045 0.000 1.112 107 L HN 0.705 nan 8.230 nan 0.000 0.465 108 A N 2.472 125.333 122.820 0.069 0.000 2.475 108 A HA 0.806 5.127 4.320 0.001 0.000 0.301 108 A C -0.778 176.921 177.584 0.191 0.000 1.059 108 A CA -0.405 51.757 52.037 0.209 0.000 0.710 108 A CB 2.129 21.302 19.000 0.289 0.000 1.288 108 A HN 0.534 nan 8.150 nan 0.000 0.408 109 S N -0.263 115.629 115.700 0.320 0.000 2.570 109 S HA 0.754 5.224 4.470 0.001 0.000 0.270 109 S C -1.638 173.252 174.600 0.485 0.000 1.149 109 S CA -0.326 58.081 58.200 0.345 0.000 0.837 109 S CB 1.654 64.992 63.200 0.230 0.000 1.124 109 S HN 1.274 nan 8.310 nan 0.000 0.465 110 V N 3.453 123.669 119.914 0.504 0.000 2.841 110 V HA 0.741 4.861 4.120 0.001 0.000 0.310 110 V C -1.107 175.234 176.094 0.412 0.000 1.090 110 V CA -0.767 61.783 62.300 0.417 0.000 0.930 110 V CB 1.415 33.417 31.823 0.298 0.000 1.014 110 V HN 0.825 nan 8.190 nan 0.000 0.425 111 F N 1.139 121.190 119.950 0.168 0.000 2.588 111 F HA 0.944 5.471 4.527 0.000 0.000 0.314 111 F C -0.258 175.596 175.800 0.090 0.000 1.069 111 F CA -0.652 57.415 58.000 0.112 0.000 0.931 111 F CB 2.062 41.115 39.000 0.089 0.000 1.260 111 F HN 0.478 nan 8.300 nan 0.000 0.465 112 S N 0.592 116.378 115.700 0.144 0.000 2.732 112 S HA 0.814 5.285 4.470 0.001 0.000 0.293 112 S C -1.517 173.134 174.600 0.085 0.000 1.159 112 S CA -0.432 57.788 58.200 0.034 0.000 0.847 112 S CB 1.836 65.037 63.200 0.002 0.000 1.169 112 S HN 1.070 nan 8.310 nan 0.000 0.501 113 S N 0.423 116.148 115.700 0.042 0.000 2.541 113 S HA 0.797 5.267 4.470 0.001 0.000 0.271 113 S C -1.139 173.454 174.600 -0.012 0.000 1.133 113 S CA -0.074 58.144 58.200 0.031 0.000 0.876 113 S CB 1.383 64.615 63.200 0.054 0.000 1.105 113 S HN 1.164 nan 8.310 nan 0.000 0.470 114 T N 0.296 114.826 114.554 -0.040 0.000 2.864 114 T HA 0.643 4.994 4.350 0.001 0.000 0.299 114 T C 1.146 175.791 174.700 -0.092 0.000 1.166 114 T CA -0.203 61.864 62.100 -0.054 0.000 1.007 114 T CB 0.933 69.783 68.868 -0.031 0.000 1.219 114 T HN 0.766 nan 8.240 nan 0.000 0.506 115 G N 0.401 109.149 108.800 -0.086 0.000 2.414 115 G HA2 0.100 4.061 3.960 0.001 0.000 0.215 115 G HA3 0.100 4.061 3.960 0.001 0.000 0.215 115 G C 1.120 175.981 174.900 -0.066 0.000 1.188 115 G CA 1.303 46.345 45.100 -0.096 0.000 0.783 115 G HN 1.330 nan 8.290 nan 0.000 0.537 116 T N -4.294 110.238 114.554 -0.037 0.000 3.275 116 T HA 0.499 4.850 4.350 0.001 0.000 0.298 116 T C 1.390 176.084 174.700 -0.010 0.000 0.988 116 T CA 0.651 62.739 62.100 -0.021 0.000 0.936 116 T CB 0.682 69.543 68.868 -0.011 0.000 1.159 116 T HN 1.440 nan 8.240 nan 0.000 0.519 117 G N 1.019 109.812 108.800 -0.011 0.000 2.345 117 G HA2 -0.080 3.881 3.960 0.001 0.000 0.218 117 G HA3 -0.080 3.881 3.960 0.001 0.000 0.218 117 G C 0.600 175.503 174.900 0.006 0.000 1.058 117 G CA -0.242 44.857 45.100 -0.002 0.000 0.632 117 G HN 1.140 nan 8.290 nan 0.000 0.508 118 G N -0.176 108.631 108.800 0.011 0.000 2.343 118 G HA2 0.535 4.496 3.960 0.001 0.000 0.254 118 G HA3 0.535 4.496 3.960 0.001 0.000 0.254 118 G C 1.416 176.328 174.900 0.021 0.000 1.277 118 G CA 1.717 46.829 45.100 0.020 0.000 0.909 118 G HN 2.004 nan 8.290 nan 0.000 0.502 119 G N 1.837 110.647 108.800 0.017 0.000 2.194 119 G HA2 -0.326 3.635 3.960 0.001 0.000 0.236 119 G HA3 -0.326 3.635 3.960 0.001 0.000 0.236 119 G C 1.238 176.133 174.900 -0.009 0.000 0.987 119 G CA 0.923 46.028 45.100 0.008 0.000 0.635 119 G HN 1.041 nan 8.290 nan 0.000 0.520 120 Q N 0.154 119.955 119.800 0.001 0.000 2.170 120 Q HA 0.019 4.359 4.340 0.001 0.000 0.203 120 Q C 1.946 177.945 176.000 -0.001 0.000 0.976 120 Q CA 1.713 57.517 55.803 0.002 0.000 0.858 120 Q CB -0.342 28.406 28.738 0.017 0.000 0.907 120 Q HN 0.659 nan 8.270 nan 0.000 0.433 121 E N 0.700 120.909 120.200 0.016 0.000 2.046 121 E HA -0.135 4.215 4.350 0.001 0.000 0.190 121 E C 2.315 178.802 176.600 -0.188 0.000 0.982 121 E CA 0.893 57.297 56.400 0.007 0.000 0.800 121 E CB 0.035 29.797 29.700 0.104 0.000 0.756 121 E HN 0.369 nan 8.360 nan 0.000 0.449 122 Q N 0.369 120.088 119.800 -0.135 0.000 2.124 122 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 122 Q C 2.292 178.191 176.000 -0.168 0.000 0.977 122 Q CA 1.416 57.124 55.803 -0.158 0.000 0.850 122 Q CB -0.611 28.078 28.738 -0.082 0.000 0.901 122 Q HN 0.285 nan 8.270 nan 0.000 0.429 123 T N 1.735 116.213 114.554 -0.126 0.000 2.684 123 T HA -0.112 4.238 4.350 0.001 0.000 0.267 123 T C 2.060 176.644 174.700 -0.192 0.000 1.036 123 T CA 1.133 63.160 62.100 -0.120 0.000 1.148 123 T CB -0.216 68.607 68.868 -0.075 0.000 0.863 123 T HN 0.201 nan 8.240 nan 0.000 0.436 124 I N 1.592 122.005 120.570 -0.261 0.000 2.163 124 I HA -0.182 3.989 4.170 0.001 0.000 0.240 124 I C 3.009 178.648 176.117 -0.796 0.000 1.081 124 I CA 1.683 62.725 61.300 -0.429 0.000 1.353 124 I CB -0.764 37.015 38.000 -0.369 0.000 1.054 124 I HN 0.399 nan 8.210 nan 0.000 0.407 125 T N -1.721 112.321 114.554 -0.854 0.000 2.867 125 T HA -0.122 4.228 4.350 0.001 0.000 0.268 125 T C 1.930 176.430 174.700 -0.333 0.000 1.057 125 T CA 1.247 62.823 62.100 -0.873 0.000 1.136 125 T CB -0.641 67.790 68.868 -0.728 0.000 0.874 125 T HN 0.439 nan 8.240 nan 0.000 0.466 126 S N 0.864 116.415 115.700 -0.248 0.000 2.453 126 S HA -0.066 4.405 4.470 0.001 0.000 0.231 126 S C 2.037 176.590 174.600 -0.079 0.000 1.005 126 S CA 1.041 59.171 58.200 -0.116 0.000 0.949 126 S CB -1.127 62.014 63.200 -0.100 0.000 0.774 126 S HN 0.535 nan 8.310 nan 0.000 0.510 127 T N 0.849 115.332 114.554 -0.118 0.000 2.857 127 T HA -0.003 4.348 4.350 0.001 0.000 0.266 127 T C 1.233 175.971 174.700 0.062 0.000 1.048 127 T CA 0.962 63.016 62.100 -0.076 0.000 1.139 127 T CB -0.368 68.435 68.868 -0.108 0.000 0.874 127 T HN 0.497 nan 8.240 nan 0.000 0.455 128 W N 2.154 123.415 121.300 -0.066 0.000 2.325 128 W HA -0.124 4.537 4.660 0.001 0.000 0.299 128 W C 2.578 179.094 176.519 -0.006 0.000 1.215 128 W CA 0.762 58.088 57.345 -0.031 0.000 1.244 128 W CB -1.810 27.642 29.460 -0.012 0.000 1.140 128 W HN 0.267 nan 8.180 nan 0.000 0.523 129 T N -0.249 114.446 114.554 0.234 0.000 2.635 129 T HA -0.232 4.118 4.350 0.001 0.000 0.267 129 T C 1.729 176.544 174.700 0.192 0.000 1.040 129 T CA 2.747 64.959 62.100 0.186 0.000 1.156 129 T CB -0.875 68.054 68.868 0.102 0.000 0.863 129 T HN 0.067 nan 8.240 nan 0.000 0.430 130 T N 2.220 116.810 114.554 0.060 0.000 2.720 130 T HA -0.051 4.299 4.350 0.001 0.000 0.268 130 T C 1.885 176.672 174.700 0.146 0.000 1.037 130 T CA 0.804 62.913 62.100 0.015 0.000 1.144 130 T CB -0.440 68.389 68.868 -0.064 0.000 0.864 130 T HN 0.060 nan 8.240 nan 0.000 0.444 131 L N 1.299 122.579 121.223 0.096 0.000 2.043 131 L HA -0.050 4.291 4.340 0.001 0.000 0.212 131 L C 2.796 179.772 176.870 0.176 0.000 1.075 131 L CA 1.646 56.557 54.840 0.119 0.000 0.752 131 L CB -1.487 40.604 42.059 0.052 0.000 0.891 131 L HN 0.251 nan 8.230 nan 0.000 0.432 132 A N -1.739 121.181 122.820 0.167 0.000 1.930 132 A HA -0.206 4.115 4.320 0.001 0.000 0.217 132 A C 2.186 179.865 177.584 0.157 0.000 1.175 132 A CA 1.252 53.362 52.037 0.120 0.000 0.627 132 A CB -0.787 18.272 19.000 0.099 0.000 0.815 132 A HN 0.549 nan 8.150 nan 0.000 0.443 133 H N -1.583 117.552 119.070 0.107 0.000 2.421 133 H HA -0.113 4.444 4.556 0.001 0.000 0.298 133 H C 1.268 176.749 175.328 0.256 0.000 1.087 133 H CA 1.449 57.579 56.048 0.138 0.000 1.330 133 H CB -0.043 29.718 29.762 -0.001 0.000 1.388 133 H HN 0.590 nan 8.280 nan 0.000 0.526 134 H N -0.237 119.056 119.070 0.370 0.000 2.547 134 H HA 0.032 4.588 4.556 0.001 0.000 0.266 134 H C 1.355 176.770 175.328 0.145 0.000 0.988 134 H CA 0.732 56.975 56.048 0.325 0.000 1.147 134 H CB 0.306 30.215 29.762 0.246 0.000 1.365 134 H HN 0.580 nan 8.280 nan 0.000 0.589 135 G N 1.327 110.197 108.800 0.117 0.000 2.160 135 G HA2 -0.304 3.657 3.960 0.001 0.000 0.251 135 G HA3 -0.304 3.657 3.960 0.001 0.000 0.251 135 G C 0.371 175.038 174.900 -0.387 0.000 1.008 135 G CA 0.308 45.227 45.100 -0.302 0.000 0.724 135 G HN 0.258 nan 8.290 nan 0.000 0.514 136 M N -0.065 119.477 119.600 -0.098 0.000 2.242 136 M HA 0.365 4.846 4.480 0.001 0.000 0.344 136 M C 0.780 177.010 176.300 -0.117 0.000 1.140 136 M CA -0.308 54.946 55.300 -0.077 0.000 1.160 136 M CB 1.313 33.944 32.600 0.053 0.000 1.491 136 M HN -0.097 nan 8.290 nan 0.000 0.459 137 V N 4.482 124.328 119.914 -0.114 0.000 2.427 137 V HA 0.207 4.327 4.120 0.001 0.000 0.268 137 V C 0.146 176.167 176.094 -0.121 0.000 1.046 137 V CA -0.143 62.085 62.300 -0.120 0.000 0.970 137 V CB 0.097 31.860 31.823 -0.101 0.000 1.001 137 V HN 0.596 nan 8.190 nan 0.000 0.476 138 I N 5.527 125.981 120.570 -0.194 0.000 2.342 138 I HA 0.291 4.462 4.170 0.001 0.000 0.291 138 I C -0.215 175.731 176.117 -0.285 0.000 1.010 138 I CA -0.257 60.856 61.300 -0.311 0.000 1.308 138 I CB 1.576 39.211 38.000 -0.608 0.000 1.400 138 I HN 0.277 nan 8.210 nan 0.000 0.488 139 V N 8.575 128.388 119.914 -0.169 0.000 2.304 139 V HA 0.320 4.440 4.120 0.001 0.000 0.278 139 V C -2.092 174.071 176.094 0.116 0.000 1.018 139 V CA -1.514 60.763 62.300 -0.039 0.000 0.814 139 V CB 0.833 32.620 31.823 -0.059 0.000 1.021 139 V HN 0.583 nan 8.190 nan 0.000 0.440 140 P HA 0.412 nan 4.420 nan 0.000 0.278 140 P C 0.792 178.297 177.300 0.341 0.000 1.266 140 P CA -0.464 62.852 63.100 0.359 0.000 0.807 140 P CB 1.384 33.307 31.700 0.372 0.000 1.094 141 I N -3.903 116.835 120.570 0.280 0.000 3.941 141 I HA 0.310 4.480 4.170 0.001 0.000 0.321 141 I C 1.090 177.232 176.117 0.041 0.000 1.284 141 I CA 0.143 61.584 61.300 0.235 0.000 1.226 141 I CB -0.644 37.518 38.000 0.270 0.000 1.045 141 I HN 0.497 nan 8.210 nan 0.000 0.420 142 G N 2.322 111.105 108.800 -0.029 0.000 2.582 142 G HA2 -0.358 3.602 3.960 0.001 0.000 0.288 142 G HA3 -0.358 3.602 3.960 0.001 0.000 0.288 142 G C -0.179 174.490 174.900 -0.385 0.000 1.247 142 G CA 0.836 45.871 45.100 -0.109 0.000 0.972 142 G HN 0.475 nan 8.290 nan 0.000 0.557 143 Y N 1.574 121.803 120.300 -0.119 0.000 2.720 143 Y HA 0.543 5.093 4.550 -0.001 0.000 0.277 143 Y C 2.222 178.050 175.900 -0.119 0.000 1.144 143 Y CA 0.758 58.739 58.100 -0.198 0.000 1.221 143 Y CB 0.119 38.450 38.460 -0.216 0.000 1.163 143 Y HN 0.737 nan 8.280 nan 0.000 0.537 144 A N 0.567 123.297 122.820 -0.150 0.000 1.930 144 A HA 0.133 4.454 4.320 0.001 0.000 0.217 144 A C 1.629 178.968 177.584 -0.409 0.000 1.175 144 A CA 0.922 52.789 52.037 -0.284 0.000 0.627 144 A CB -0.582 18.134 19.000 -0.474 0.000 0.815 144 A HN 0.301 nan 8.150 nan 0.000 0.443 145 A N 0.289 122.792 122.820 -0.528 0.000 2.410 145 A HA 0.399 4.720 4.320 0.001 0.000 0.292 145 A C 0.907 178.427 177.584 -0.106 0.000 1.232 145 A CA -0.432 51.375 52.037 -0.384 0.000 0.893 145 A CB 0.160 18.952 19.000 -0.347 0.000 1.131 145 A HN 0.379 nan 8.150 nan 0.000 0.530 146 Q N 1.946 121.758 119.800 0.020 0.000 2.291 146 Q HA -0.181 4.160 4.340 0.001 0.000 0.206 146 Q C 1.062 177.196 176.000 0.222 0.000 0.976 146 Q CA 1.623 57.574 55.803 0.246 0.000 0.875 146 Q CB -0.144 28.674 28.738 0.133 0.000 0.927 146 Q HN 0.923 nan 8.270 nan 0.000 0.450 147 E N 0.325 120.562 120.200 0.062 0.000 2.267 147 E HA -0.136 4.214 4.350 0.001 0.000 0.197 147 E C 1.516 178.117 176.600 0.002 0.000 0.998 147 E CA 0.355 56.776 56.400 0.034 0.000 0.830 147 E CB -0.148 29.550 29.700 -0.003 0.000 0.751 147 E HN 0.104 nan 8.360 nan 0.000 0.491 148 L N -0.652 120.517 121.223 -0.089 0.000 2.353 148 L HA -0.077 4.263 4.340 0.001 0.000 0.220 148 L C 1.254 177.986 176.870 -0.230 0.000 1.133 148 L CA 1.436 56.145 54.840 -0.219 0.000 0.798 148 L CB -0.574 41.241 42.059 -0.406 0.000 0.922 148 L HN 0.185 nan 8.230 nan 0.000 0.445 149 F N -1.301 118.687 119.950 0.065 0.000 2.743 149 F HA 0.051 4.577 4.527 -0.002 0.000 0.297 149 F C 0.968 176.780 175.800 0.019 0.000 1.131 149 F CA -0.320 57.706 58.000 0.043 0.000 1.426 149 F CB -0.032 38.978 39.000 0.016 0.000 1.116 149 F HN -0.026 nan 8.300 nan 0.000 0.583 150 D N 0.934 121.423 120.400 0.148 0.000 2.365 150 D HA 0.124 4.765 4.640 0.001 0.000 0.237 150 D C 0.554 176.886 176.300 0.053 0.000 1.190 150 D CA 0.047 54.101 54.000 0.090 0.000 0.867 150 D CB 1.128 41.967 40.800 0.065 0.000 1.050 150 D HN 0.072 nan 8.370 nan 0.000 0.491 151 V N 1.861 121.806 119.914 0.051 0.000 3.177 151 V HA 0.170 4.291 4.120 0.001 0.000 0.342 151 V C 1.290 177.399 176.094 0.025 0.000 1.379 151 V CA 0.391 62.711 62.300 0.033 0.000 1.191 151 V CB -0.372 31.471 31.823 0.034 0.000 1.167 151 V HN 0.450 nan 8.190 nan 0.000 0.471 152 S N 0.153 115.868 115.700 0.025 0.000 2.503 152 S HA 0.161 4.631 4.470 0.001 0.000 0.217 152 S C 0.715 175.323 174.600 0.014 0.000 0.999 152 S CA 0.206 58.417 58.200 0.018 0.000 0.914 152 S CB -0.250 62.961 63.200 0.018 0.000 0.782 152 S HN 0.919 nan 8.310 nan 0.000 0.520 153 Q N 0.017 119.826 119.800 0.014 0.000 2.421 153 Q HA 0.666 5.007 4.340 0.001 0.000 0.280 153 Q C -1.383 174.622 176.000 0.009 0.000 1.085 153 Q CA -1.160 54.650 55.803 0.011 0.000 0.807 153 Q CB 1.831 30.575 28.738 0.010 0.000 1.405 153 Q HN -0.027 nan 8.270 nan 0.000 0.419 154 V N 2.371 122.289 119.914 0.007 0.000 2.540 154 V HA 0.175 4.296 4.120 0.001 0.000 0.297 154 V C 0.156 176.253 176.094 0.004 0.000 1.024 154 V CA 0.500 62.803 62.300 0.005 0.000 1.105 154 V CB 0.074 31.899 31.823 0.003 0.000 0.938 154 V HN 0.686 nan 8.190 nan 0.000 0.482 155 R N 3.457 123.958 120.500 0.002 0.000 2.522 155 R HA 0.409 4.749 4.340 0.001 0.000 0.273 155 R C 0.021 176.318 176.300 -0.005 0.000 1.133 155 R CA -0.057 56.043 56.100 0.000 0.000 0.969 155 R CB 1.888 32.187 30.300 -0.001 0.000 1.235 155 R HN 0.812 nan 8.270 nan 0.000 0.433 156 G N 0.619 109.419 108.800 -0.000 0.000 2.631 156 G HA2 0.462 4.423 3.960 0.001 0.000 0.271 156 G HA3 0.462 4.423 3.960 0.001 0.000 0.271 156 G C -0.001 174.890 174.900 -0.015 0.000 1.302 156 G CA 0.258 45.358 45.100 -0.000 0.000 1.002 156 G HN 0.967 nan 8.290 nan 0.000 0.519 157 G N -1.859 106.931 108.800 -0.017 0.000 3.233 157 G HA2 0.485 4.446 3.960 0.001 0.000 0.686 157 G HA3 0.485 4.446 3.960 0.001 0.000 0.686 157 G C -0.293 174.537 174.900 -0.116 0.000 1.153 157 G CA 0.358 45.427 45.100 -0.053 0.000 0.853 157 G HN 2.022 nan 8.290 nan 0.000 0.582 158 T N 0.103 114.559 114.554 -0.162 0.000 2.864 158 T HA 0.847 5.198 4.350 0.001 0.000 0.299 158 T C -1.801 172.611 174.700 -0.480 0.000 1.166 158 T CA -0.867 61.040 62.100 -0.322 0.000 1.007 158 T CB 3.002 71.724 68.868 -0.243 0.000 1.219 158 T HN 0.368 nan 8.240 nan 0.000 0.506 159 P HA -0.045 nan 4.420 nan 0.000 0.228 159 P C 0.585 177.710 177.300 -0.293 0.000 1.151 159 P CA 0.888 63.564 63.100 -0.707 0.000 0.770 159 P CB -0.237 30.997 31.700 -0.778 0.000 0.786 160 Y N 0.189 120.511 120.300 0.037 0.000 2.475 160 Y HA 0.403 4.954 4.550 0.002 0.000 0.289 160 Y C 1.773 177.820 175.900 0.246 0.000 1.121 160 Y CA 0.293 58.503 58.100 0.184 0.000 1.257 160 Y CB -0.538 37.831 38.460 -0.150 0.000 1.026 160 Y HN -0.002 nan 8.280 nan 0.000 0.555 161 G N -1.194 107.735 108.800 0.214 0.000 2.328 161 G HA2 0.469 4.430 3.960 0.001 0.000 0.299 161 G HA3 0.469 4.430 3.960 0.001 0.000 0.299 161 G C -1.478 173.513 174.900 0.151 0.000 1.435 161 G CA -0.732 44.511 45.100 0.239 0.000 0.865 161 G HN 0.259 nan 8.290 nan 0.000 0.601 162 A N -0.117 122.811 122.820 0.180 0.000 2.445 162 A HA 0.828 5.149 4.320 0.001 0.000 0.242 162 A C 0.948 178.629 177.584 0.161 0.000 1.075 162 A CA 1.107 53.219 52.037 0.125 0.000 0.777 162 A CB 0.275 19.325 19.000 0.083 0.000 1.013 162 A HN 2.317 nan 8.150 nan 0.000 0.493 163 T N -1.481 113.132 114.554 0.098 0.000 2.841 163 T HA 0.743 5.094 4.350 0.001 0.000 0.296 163 T C -0.407 174.338 174.700 0.075 0.000 1.166 163 T CA -0.185 61.977 62.100 0.104 0.000 1.007 163 T CB 1.775 70.680 68.868 0.062 0.000 1.253 163 T HN 1.041 nan 8.240 nan 0.000 0.511 164 T N 0.288 114.887 114.554 0.074 0.000 2.906 164 T HA 0.677 5.028 4.350 0.001 0.000 0.295 164 T C -1.333 173.376 174.700 0.016 0.000 1.061 164 T CA -0.886 61.245 62.100 0.053 0.000 1.000 164 T CB 0.982 69.902 68.868 0.085 0.000 1.103 164 T HN 0.668 nan 8.240 nan 0.000 0.486 165 I N 3.735 124.305 120.570 0.001 0.000 2.328 165 I HA 0.421 4.591 4.170 0.001 0.000 0.287 165 I C 1.128 177.205 176.117 -0.067 0.000 1.012 165 I CA -0.781 60.498 61.300 -0.034 0.000 1.195 165 I CB 1.635 39.624 38.000 -0.018 0.000 1.350 165 I HN 0.840 nan 8.210 nan 0.000 0.464 166 A N 4.914 127.625 122.820 -0.181 0.000 2.178 166 A HA 0.487 4.807 4.320 0.001 0.000 0.211 166 A C 1.140 178.620 177.584 -0.173 0.000 1.157 166 A CA 0.527 52.344 52.037 -0.366 0.000 0.780 166 A CB -0.343 18.115 19.000 -0.903 0.000 0.828 166 A HN 1.026 nan 8.150 nan 0.000 0.476 167 G N -2.438 106.298 108.800 -0.106 0.000 2.716 167 G HA2 0.169 4.129 3.960 0.001 0.000 0.686 167 G HA3 0.169 4.129 3.960 0.001 0.000 0.686 167 G C 0.923 175.777 174.900 -0.077 0.000 1.337 167 G CA -0.276 44.785 45.100 -0.064 0.000 0.829 167 G HN 1.169 nan 8.290 nan 0.000 0.599 168 G N 0.282 109.050 108.800 -0.052 0.000 2.469 168 G HA2 -0.120 3.840 3.960 0.001 0.000 0.220 168 G HA3 -0.120 3.840 3.960 0.001 0.000 0.220 168 G C 1.270 176.132 174.900 -0.064 0.000 1.136 168 G CA 2.002 47.072 45.100 -0.048 0.000 0.759 168 G HN 1.452 nan 8.290 nan 0.000 0.562 169 D N -1.169 119.192 120.400 -0.065 0.000 2.349 169 D HA 0.257 4.898 4.640 0.001 0.000 0.214 169 D C 1.687 177.919 176.300 -0.112 0.000 1.063 169 D CA 0.544 54.495 54.000 -0.083 0.000 0.847 169 D CB -0.478 40.286 40.800 -0.060 0.000 0.933 169 D HN 0.526 nan 8.370 nan 0.000 0.513 170 G N 0.582 109.319 108.800 -0.104 0.000 2.184 170 G HA2 -0.377 3.584 3.960 0.001 0.000 0.264 170 G HA3 -0.377 3.584 3.960 0.001 0.000 0.264 170 G C 1.176 176.127 174.900 0.086 0.000 0.975 170 G CA 0.884 45.944 45.100 -0.066 0.000 0.642 170 G HN 0.688 nan 8.290 nan 0.000 0.536 171 S N -0.645 115.069 115.700 0.025 0.000 2.522 171 S HA 0.243 4.714 4.470 0.001 0.000 0.227 171 S C 1.179 175.823 174.600 0.073 0.000 0.986 171 S CA 0.487 58.709 58.200 0.037 0.000 0.929 171 S CB 0.202 63.401 63.200 -0.003 0.000 0.769 171 S HN 0.642 nan 8.310 nan 0.000 0.529 172 R N 1.402 121.961 120.500 0.098 0.000 2.539 172 R HA 0.350 4.690 4.340 0.001 0.000 0.275 172 R C -0.126 176.279 176.300 0.175 0.000 1.077 172 R CA -0.156 56.000 56.100 0.094 0.000 1.097 172 R CB 0.328 30.659 30.300 0.052 0.000 1.018 172 R HN 0.338 nan 8.270 nan 0.000 0.483 173 Q N 1.878 121.737 119.800 0.098 0.000 2.306 173 Q HA 0.363 4.703 4.340 0.001 0.000 0.265 173 Q C -2.271 173.779 176.000 0.083 0.000 1.022 173 Q CA -2.340 53.511 55.803 0.080 0.000 0.853 173 Q CB 1.494 30.239 28.738 0.012 0.000 1.327 173 Q HN 0.353 nan 8.270 nan 0.000 0.449 174 P HA -0.042 nan 4.420 nan 0.000 0.262 174 P C -0.287 177.031 177.300 0.029 0.000 1.182 174 P CA 0.323 63.459 63.100 0.060 0.000 0.761 174 P CB 0.461 32.190 31.700 0.048 0.000 0.795 175 S N 2.634 118.349 115.700 0.025 0.000 2.624 175 S HA 0.094 4.565 4.470 0.001 0.000 0.263 175 S C 1.233 175.837 174.600 0.007 0.000 1.287 175 S CA -0.454 57.754 58.200 0.014 0.000 0.990 175 S CB 0.681 63.889 63.200 0.013 0.000 0.950 175 S HN 0.324 nan 8.310 nan 0.000 0.561 176 Q N 0.990 120.793 119.800 0.004 0.000 2.096 176 Q HA -0.133 4.208 4.340 0.001 0.000 0.204 176 Q C 2.033 178.035 176.000 0.003 0.000 0.982 176 Q CA 1.887 57.691 55.803 0.002 0.000 0.850 176 Q CB -0.626 28.113 28.738 0.002 0.000 0.901 176 Q HN 0.856 nan 8.270 nan 0.000 0.422 177 E N 0.664 120.867 120.200 0.005 0.000 2.051 177 E HA -0.184 4.166 4.350 0.001 0.000 0.192 177 E C 1.977 178.578 176.600 0.002 0.000 0.991 177 E CA 0.912 57.314 56.400 0.004 0.000 0.799 177 E CB 0.013 29.716 29.700 0.005 0.000 0.748 177 E HN 0.481 nan 8.360 nan 0.000 0.449 178 E N 0.630 120.832 120.200 0.004 0.000 2.077 178 E HA -0.170 4.180 4.350 0.001 0.000 0.193 178 E C 2.238 178.838 176.600 0.000 0.000 0.989 178 E CA 0.793 57.196 56.400 0.006 0.000 0.800 178 E CB -0.072 29.638 29.700 0.016 0.000 0.746 178 E HN 0.214 nan 8.360 nan 0.000 0.452 179 L N 0.630 121.850 121.223 -0.005 0.000 2.141 179 L HA -0.150 4.191 4.340 0.001 0.000 0.209 179 L C 2.508 179.370 176.870 -0.014 0.000 1.094 179 L CA 0.630 55.458 54.840 -0.021 0.000 0.763 179 L CB -0.221 41.825 42.059 -0.022 0.000 0.908 179 L HN 0.046 nan 8.230 nan 0.000 0.437 180 S N 0.152 115.853 115.700 0.002 0.000 2.368 180 S HA -0.124 4.346 4.470 0.001 0.000 0.225 180 S C 1.957 176.585 174.600 0.048 0.000 1.030 180 S CA 1.274 59.486 58.200 0.020 0.000 0.999 180 S CB -0.221 62.989 63.200 0.017 0.000 0.844 180 S HN 0.290 nan 8.310 nan 0.000 0.459 181 I N 1.605 122.194 120.570 0.031 0.000 2.252 181 I HA -0.187 3.984 4.170 0.001 0.000 0.245 181 I C 2.679 178.845 176.117 0.081 0.000 1.102 181 I CA 1.010 62.345 61.300 0.058 0.000 1.385 181 I CB -0.517 37.488 38.000 0.009 0.000 1.064 181 I HN 0.247 nan 8.210 nan 0.000 0.414 182 A N 0.957 123.778 122.820 0.002 0.000 1.883 182 A HA -0.242 4.078 4.320 0.001 0.000 0.217 182 A C 2.427 179.957 177.584 -0.091 0.000 1.186 182 A CA 1.725 53.707 52.037 -0.091 0.000 0.624 182 A CB -0.649 18.249 19.000 -0.170 0.000 0.822 182 A HN 0.307 nan 8.150 nan 0.000 0.444 183 R N -2.286 118.188 120.500 -0.042 0.000 2.081 183 R HA -0.172 4.169 4.340 0.001 0.000 0.235 183 R C 2.189 178.493 176.300 0.006 0.000 1.131 183 R CA 1.751 57.832 56.100 -0.031 0.000 0.960 183 R CB -0.574 29.724 30.300 -0.004 0.000 0.856 183 R HN 0.724 nan 8.270 nan 0.000 0.436 184 Y N 1.769 122.057 120.300 -0.020 0.000 2.128 184 Y HA -0.325 4.226 4.550 0.002 0.000 0.284 184 Y C 2.525 178.459 175.900 0.057 0.000 1.154 184 Y CA 2.043 60.149 58.100 0.011 0.000 1.149 184 Y CB -0.386 38.071 38.460 -0.006 0.000 0.976 184 Y HN 0.081 nan 8.280 nan 0.000 0.505 185 Q N -0.331 119.450 119.800 -0.032 0.000 2.096 185 Q HA -0.148 4.193 4.340 0.001 0.000 0.204 185 Q C 2.428 178.361 176.000 -0.111 0.000 0.982 185 Q CA 1.909 57.686 55.803 -0.042 0.000 0.850 185 Q CB -0.686 28.093 28.738 0.068 0.000 0.901 185 Q HN 0.633 nan 8.270 nan 0.000 0.422 186 G N 0.345 109.068 108.800 -0.127 0.000 2.402 186 G HA2 -0.304 3.657 3.960 0.001 0.000 0.216 186 G HA3 -0.304 3.657 3.960 0.001 0.000 0.216 186 G C 1.203 176.029 174.900 -0.123 0.000 1.162 186 G CA 0.824 45.850 45.100 -0.122 0.000 0.777 186 G HN 0.510 nan 8.290 nan 0.000 0.539 187 E N -0.799 119.316 120.200 -0.142 0.000 2.051 187 E HA -0.196 4.155 4.350 0.001 0.000 0.192 187 E C 2.100 178.625 176.600 -0.126 0.000 0.991 187 E CA 0.862 57.191 56.400 -0.119 0.000 0.799 187 E CB -0.294 29.349 29.700 -0.095 0.000 0.748 187 E HN 0.436 nan 8.360 nan 0.000 0.449 188 Y N 1.003 121.046 120.300 -0.429 0.000 2.097 188 Y HA -0.230 4.321 4.550 0.001 0.000 0.282 188 Y C 2.062 177.852 175.900 -0.184 0.000 1.152 188 Y CA 1.477 59.347 58.100 -0.383 0.000 1.136 188 Y CB -0.659 37.399 38.460 -0.669 0.000 0.975 188 Y HN -0.091 nan 8.280 nan 0.000 0.498 189 V N 0.547 120.267 119.914 -0.324 0.000 2.358 189 V HA -0.286 3.835 4.120 0.001 0.000 0.246 189 V C 2.747 178.718 176.094 -0.206 0.000 1.047 189 V CA 1.810 63.916 62.300 -0.325 0.000 1.035 189 V CB -1.665 30.058 31.823 -0.167 0.000 0.658 189 V HN 0.543 nan 8.190 nan 0.000 0.452 190 A N 0.574 123.313 122.820 -0.135 0.000 1.940 190 A HA -0.121 4.199 4.320 0.001 0.000 0.219 190 A C 2.415 179.952 177.584 -0.080 0.000 1.176 190 A CA 2.005 53.990 52.037 -0.085 0.000 0.631 190 A CB -1.224 17.740 19.000 -0.061 0.000 0.814 190 A HN 0.535 nan 8.150 nan 0.000 0.446 191 G N -0.133 108.615 108.800 -0.087 0.000 2.421 191 G HA2 -0.187 3.774 3.960 0.001 0.000 0.216 191 G HA3 -0.187 3.774 3.960 0.001 0.000 0.216 191 G C 1.549 176.406 174.900 -0.072 0.000 1.171 191 G CA 1.059 46.127 45.100 -0.052 0.000 0.775 191 G HN 0.443 nan 8.290 nan 0.000 0.543 192 L N 0.637 121.768 121.223 -0.153 0.000 2.083 192 L HA -0.066 4.275 4.340 0.001 0.000 0.209 192 L C 3.416 180.228 176.870 -0.096 0.000 1.083 192 L CA 0.980 55.730 54.840 -0.150 0.000 0.752 192 L CB -0.407 41.489 42.059 -0.271 0.000 0.899 192 L HN 0.318 nan 8.230 nan 0.000 0.433 193 A N -0.390 122.374 122.820 -0.093 0.000 1.902 193 A HA -0.138 4.182 4.320 0.001 0.000 0.217 193 A C 2.315 179.879 177.584 -0.033 0.000 1.181 193 A CA 1.756 53.760 52.037 -0.054 0.000 0.623 193 A CB -0.731 18.244 19.000 -0.042 0.000 0.818 193 A HN 0.198 nan 8.150 nan 0.000 0.443 194 V N 0.035 119.930 119.914 -0.032 0.000 2.379 194 V HA -0.227 3.894 4.120 0.001 0.000 0.245 194 V C 2.395 178.480 176.094 -0.015 0.000 1.044 194 V CA 2.157 64.446 62.300 -0.018 0.000 1.036 194 V CB -0.650 31.164 31.823 -0.014 0.000 0.664 194 V HN 0.525 nan 8.190 nan 0.000 0.453 195 K N -0.078 120.312 120.400 -0.018 0.000 2.074 195 K HA -0.169 4.152 4.320 0.001 0.000 0.209 195 K C 2.035 178.629 176.600 -0.010 0.000 1.048 195 K CA 1.539 57.820 56.287 -0.010 0.000 0.926 195 K CB -0.283 32.212 32.500 -0.009 0.000 0.713 195 K HN 0.368 nan 8.250 nan 0.000 0.444 196 L N 0.400 121.612 121.223 -0.018 0.000 2.209 196 L HA -0.069 4.272 4.340 0.001 0.000 0.207 196 L C 1.506 178.372 176.870 -0.008 0.000 1.094 196 L CA 0.788 55.620 54.840 -0.013 0.000 0.790 196 L CB -0.046 42.002 42.059 -0.019 0.000 0.932 196 L HN 0.216 nan 8.230 nan 0.000 0.447 197 N N -0.768 117.926 118.700 -0.009 0.000 2.171 197 N HA 0.170 4.911 4.740 0.001 0.000 0.212 197 N C 0.709 176.215 175.510 -0.007 0.000 1.184 197 N CA 0.812 53.858 53.050 -0.006 0.000 0.888 197 N CB 1.611 40.094 38.487 -0.006 0.000 1.038 197 N HN 0.272 nan 8.380 nan 0.000 0.517 198 G N 0.000 108.796 108.800 -0.007 0.000 5.446 198 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 198 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 198 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925