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 3it6_1_C DATA FIRST_RESID 7 DATA SEQUENCE TTRLLRAQGV TAPAGFRAAG VAAGIKASGA LDLALVFNEG PDYAAAGVFT DATA SEQUENCE RNQVKAAPVL WTQQVLTTGR LRAVILNSGG ANACTGPAGF ADTHATAEAV DATA SEQUENCE AAALSDWGTE TGAIEVAVCS TGLIGDRLPM DKLLAGVAHV VHEMHGGLVG DATA SEQUENCE GDEAAHAIMT TDNVPKQVAL HHHDNWTVGG MAKGAGMLAP SLA 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.681 174.700 -0.031 0.000 1.109 7 T CA 0.000 62.056 62.100 -0.073 0.000 1.349 7 T CB 0.000 68.831 68.868 -0.063 0.000 0.612 8 T N 4.501 119.050 114.554 -0.009 0.000 2.750 8 T HA 0.421 4.771 4.350 0.000 0.000 0.286 8 T C 0.730 175.413 174.700 -0.028 0.000 0.911 8 T CA -0.181 61.882 62.100 -0.062 0.000 1.130 8 T CB -0.499 68.302 68.868 -0.113 0.000 0.873 8 T HN 0.659 nan 8.240 nan 0.000 0.536 9 R N 2.692 123.189 120.500 -0.004 0.000 2.255 9 R HA 0.594 4.935 4.340 0.000 0.000 0.326 9 R C -0.976 175.361 176.300 0.061 0.000 0.986 9 R CA -1.093 55.022 56.100 0.025 0.000 0.847 9 R CB 0.720 31.032 30.300 0.020 0.000 1.111 9 R HN 0.308 nan 8.270 nan 0.000 0.452 10 L N 4.883 126.128 121.223 0.036 0.000 2.257 10 L HA 0.398 4.738 4.340 0.000 0.000 0.290 10 L C -1.185 175.710 176.870 0.043 0.000 1.044 10 L CA -0.470 54.388 54.840 0.030 0.000 0.810 10 L CB 0.984 43.049 42.059 0.011 0.000 1.193 10 L HN 0.662 nan 8.230 nan 0.000 0.425 11 L N 5.759 127.019 121.223 0.061 0.000 2.381 11 L HA 0.576 4.917 4.340 0.000 0.000 0.274 11 L C 0.216 177.113 176.870 0.045 0.000 0.988 11 L CA -0.767 54.113 54.840 0.067 0.000 0.824 11 L CB 1.867 44.000 42.059 0.122 0.000 1.263 11 L HN 0.592 nan 8.230 nan 0.000 0.410 12 R N 1.802 122.321 120.500 0.031 0.000 2.580 12 R HA 0.548 4.888 4.340 0.000 0.000 0.267 12 R C 1.053 177.372 176.300 0.032 0.000 1.125 12 R CA 0.367 56.480 56.100 0.023 0.000 1.188 12 R CB 0.542 30.850 30.300 0.015 0.000 1.155 12 R HN 0.859 nan 8.270 nan 0.000 0.586 13 A N -0.155 122.682 122.820 0.029 0.000 3.420 13 A HA -0.248 4.072 4.320 0.000 0.000 0.269 13 A C 0.002 177.613 177.584 0.046 0.000 1.122 13 A CA 1.515 53.576 52.037 0.039 0.000 1.023 13 A CB -1.446 17.578 19.000 0.040 0.000 1.099 13 A HN 0.658 nan 8.150 nan 0.000 0.860 14 Q N -1.098 118.729 119.800 0.044 0.000 2.322 14 Q HA 0.527 4.867 4.340 0.000 0.000 0.265 14 Q C 0.723 176.732 176.000 0.015 0.000 0.985 14 Q CA 0.186 56.019 55.803 0.050 0.000 0.849 14 Q CB 1.894 30.688 28.738 0.094 0.000 1.274 14 Q HN 0.652 nan 8.270 nan 0.000 0.449 15 G N 0.107 108.910 108.800 0.005 0.000 3.194 15 G HA2 0.285 4.245 3.960 0.000 0.000 0.160 15 G HA3 0.285 4.245 3.960 0.000 0.000 0.160 15 G C 0.842 175.703 174.900 -0.066 0.000 1.267 15 G CA 0.007 45.091 45.100 -0.027 0.000 0.962 15 G HN 0.462 nan 8.290 nan 0.000 0.612 16 V N -0.666 119.195 119.914 -0.089 0.000 2.809 16 V HA 0.008 4.128 4.120 0.000 0.000 0.256 16 V C 2.461 178.469 176.094 -0.143 0.000 1.080 16 V CA 2.298 64.497 62.300 -0.168 0.000 1.102 16 V CB -1.106 30.609 31.823 -0.180 0.000 0.705 16 V HN 0.701 nan 8.190 nan 0.000 0.475 17 T N -2.574 111.956 114.554 -0.040 0.000 3.129 17 T HA 0.355 4.706 4.350 0.000 0.000 0.251 17 T C 1.809 176.549 174.700 0.066 0.000 1.117 17 T CA 0.827 62.949 62.100 0.036 0.000 1.034 17 T CB 0.176 69.064 68.868 0.034 0.000 0.968 17 T HN 0.667 nan 8.240 nan 0.000 0.526 18 A N 2.651 125.491 122.820 0.033 0.000 1.902 18 A HA 0.210 4.530 4.320 0.000 0.000 0.217 18 A C -1.029 176.612 177.584 0.095 0.000 1.181 18 A CA 0.364 52.446 52.037 0.074 0.000 0.623 18 A CB -1.417 17.598 19.000 0.024 0.000 0.818 18 A HN 0.517 nan 8.150 nan 0.000 0.443 19 P HA 0.470 nan 4.420 nan 0.000 0.277 19 P C -0.392 177.041 177.300 0.222 0.000 1.271 19 P CA -0.254 62.929 63.100 0.138 0.000 0.795 19 P CB 0.680 32.453 31.700 0.122 0.000 1.101 20 A N -0.123 122.819 122.820 0.205 0.000 2.286 20 A HA 0.565 4.885 4.320 0.000 0.000 0.286 20 A C 0.965 178.599 177.584 0.084 0.000 1.097 20 A CA 0.067 52.189 52.037 0.141 0.000 0.821 20 A CB -0.800 18.250 19.000 0.083 0.000 1.076 20 A HN 0.857 nan 8.150 nan 0.000 0.490 21 G N -0.926 107.838 108.800 -0.060 0.000 2.182 21 G HA2 -0.140 3.820 3.960 0.000 0.000 0.248 21 G HA3 -0.140 3.820 3.960 0.000 0.000 0.248 21 G C -0.419 174.057 174.900 -0.706 0.000 1.042 21 G CA 0.452 45.340 45.100 -0.354 0.000 0.775 21 G HN 0.860 nan 8.290 nan 0.000 0.501 22 F N -0.775 119.138 119.950 -0.062 0.000 2.588 22 F HA 0.627 5.154 4.527 0.001 0.000 0.318 22 F C 0.408 176.204 175.800 -0.007 0.000 1.155 22 F CA -0.932 57.029 58.000 -0.064 0.000 0.967 22 F CB 1.692 40.662 39.000 -0.051 0.000 1.236 22 F HN 0.053 nan 8.300 nan 0.000 0.455 23 R N 1.623 122.241 120.500 0.197 0.000 2.720 23 R HA 0.972 5.312 4.340 0.000 0.000 0.272 23 R C -1.041 175.316 176.300 0.094 0.000 0.991 23 R CA -1.170 55.017 56.100 0.145 0.000 1.010 23 R CB 2.154 32.559 30.300 0.176 0.000 1.141 23 R HN 0.760 nan 8.270 nan 0.000 0.494 24 A N 0.503 123.292 122.820 -0.051 0.000 2.612 24 A HA 0.832 5.152 4.320 0.000 0.000 0.293 24 A C -1.752 175.711 177.584 -0.203 0.000 1.075 24 A CA -0.263 51.722 52.037 -0.087 0.000 0.680 24 A CB 1.894 20.860 19.000 -0.058 0.000 1.279 24 A HN 0.785 nan 8.150 nan 0.000 0.411 25 A N -0.530 122.198 122.820 -0.153 0.000 2.524 25 A HA 1.000 5.320 4.320 0.000 0.000 0.303 25 A C -0.231 177.292 177.584 -0.101 0.000 1.195 25 A CA -0.224 51.718 52.037 -0.157 0.000 0.651 25 A CB 0.878 19.776 19.000 -0.169 0.000 1.323 25 A HN 2.534 nan 8.150 nan 0.000 0.479 26 G N -1.020 107.726 108.800 -0.089 0.000 2.753 26 G HA2 0.723 4.684 3.960 0.000 0.000 0.297 26 G HA3 0.723 4.684 3.960 0.000 0.000 0.297 26 G C -1.010 173.855 174.900 -0.059 0.000 1.430 26 G CA 0.225 45.292 45.100 -0.055 0.000 1.040 26 G HN 2.033 nan 8.290 nan 0.000 0.530 27 V N -1.026 118.863 119.914 -0.042 0.000 3.040 27 V HA 0.929 5.049 4.120 0.000 0.000 0.312 27 V C 0.244 176.371 176.094 0.054 0.000 1.115 27 V CA -0.886 61.410 62.300 -0.006 0.000 0.998 27 V CB 1.841 33.626 31.823 -0.064 0.000 1.042 27 V HN 1.730 nan 8.190 nan 0.000 0.433 28 A N 1.938 124.816 122.820 0.097 0.000 2.923 28 A HA 0.754 5.074 4.320 0.000 0.000 0.306 28 A C 1.319 178.956 177.584 0.089 0.000 1.542 28 A CA 0.161 52.246 52.037 0.079 0.000 1.225 28 A CB -0.084 18.957 19.000 0.068 0.000 1.147 28 A HN 1.892 nan 8.150 nan 0.000 0.542 29 A N 1.249 124.115 122.820 0.075 0.000 2.067 29 A HA 0.357 4.677 4.320 0.000 0.000 0.219 29 A C 1.827 179.433 177.584 0.036 0.000 1.158 29 A CA 1.427 53.503 52.037 0.064 0.000 0.661 29 A CB -0.439 18.590 19.000 0.048 0.000 0.801 29 A HN 2.227 nan 8.150 nan 0.000 0.452 30 G N -1.609 107.209 108.800 0.031 0.000 2.159 30 G HA2 -0.241 3.719 3.960 0.000 0.000 0.227 30 G HA3 -0.241 3.719 3.960 0.000 0.000 0.227 30 G C 0.767 175.676 174.900 0.014 0.000 0.986 30 G CA 0.338 45.450 45.100 0.019 0.000 0.651 30 G HN 0.395 nan 8.290 nan 0.000 0.523 31 I N 0.344 120.923 120.570 0.015 0.000 2.127 31 I HA -0.028 4.142 4.170 0.000 0.000 0.241 31 I C 1.728 177.852 176.117 0.011 0.000 1.075 31 I CA 1.385 62.692 61.300 0.011 0.000 1.334 31 I CB -0.180 37.825 38.000 0.009 0.000 1.040 31 I HN 0.121 nan 8.210 nan 0.000 0.405 32 K N 1.184 121.593 120.400 0.014 0.000 2.322 32 K HA 0.262 4.582 4.320 0.000 0.000 0.283 32 K C 1.056 177.664 176.600 0.014 0.000 1.042 32 K CA 0.170 56.466 56.287 0.014 0.000 0.958 32 K CB 1.163 33.674 32.500 0.018 0.000 0.984 32 K HN 0.129 nan 8.250 nan 0.000 0.473 33 A N 2.330 125.157 122.820 0.011 0.000 1.933 33 A HA -0.194 4.127 4.320 0.000 0.000 0.218 33 A C 2.106 179.698 177.584 0.012 0.000 1.175 33 A CA 2.063 54.106 52.037 0.010 0.000 0.628 33 A CB -0.682 18.323 19.000 0.008 0.000 0.814 33 A HN 0.839 nan 8.150 nan 0.000 0.444 34 S N -1.372 114.336 115.700 0.014 0.000 2.440 34 S HA 0.143 4.613 4.470 0.000 0.000 0.240 34 S C 1.707 176.318 174.600 0.018 0.000 1.014 34 S CA 1.516 59.725 58.200 0.016 0.000 0.980 34 S CB -0.924 62.287 63.200 0.017 0.000 0.775 34 S HN 2.061 nan 8.310 nan 0.000 0.499 35 G N 0.840 109.652 108.800 0.020 0.000 2.159 35 G HA2 -0.104 3.856 3.960 0.000 0.000 0.256 35 G HA3 -0.104 3.856 3.960 0.000 0.000 0.256 35 G C 0.308 175.226 174.900 0.031 0.000 0.977 35 G CA 0.216 45.330 45.100 0.023 0.000 0.652 35 G HN 1.332 nan 8.290 nan 0.000 0.531 36 A N -0.293 122.547 122.820 0.032 0.000 2.366 36 A HA 0.639 4.959 4.320 0.000 0.000 0.250 36 A C 0.739 178.351 177.584 0.046 0.000 1.099 36 A CA -0.016 52.045 52.037 0.041 0.000 0.794 36 A CB 0.212 19.236 19.000 0.041 0.000 1.056 36 A HN 1.003 nan 8.150 nan 0.000 0.499 37 L N 1.241 122.498 121.223 0.057 0.000 2.559 37 L HA 0.099 4.439 4.340 0.000 0.000 0.274 37 L C 0.610 177.508 176.870 0.047 0.000 1.205 37 L CA 1.357 56.230 54.840 0.056 0.000 0.907 37 L CB 0.150 42.252 42.059 0.071 0.000 1.153 37 L HN 0.859 nan 8.230 nan 0.000 0.490 38 D N 1.410 121.831 120.400 0.036 0.000 2.490 38 D HA 0.165 4.806 4.640 0.000 0.000 0.246 38 D C -0.188 176.123 176.300 0.018 0.000 1.196 38 D CA -0.214 53.802 54.000 0.026 0.000 0.812 38 D CB 0.162 40.976 40.800 0.024 0.000 1.191 38 D HN 0.193 nan 8.370 nan 0.000 0.531 39 L N 1.113 122.345 121.223 0.015 0.000 2.385 39 L HA 0.831 5.171 4.340 0.000 0.000 0.273 39 L C -1.667 175.197 176.870 -0.010 0.000 0.990 39 L CA -0.819 54.023 54.840 0.003 0.000 0.821 39 L CB 1.951 44.011 42.059 0.003 0.000 1.279 39 L HN 0.153 nan 8.230 nan 0.000 0.412 40 A N 4.561 127.373 122.820 -0.013 0.000 2.422 40 A HA 0.795 5.115 4.320 0.000 0.000 0.302 40 A C -1.987 175.583 177.584 -0.023 0.000 1.041 40 A CA -0.479 51.545 52.037 -0.021 0.000 0.708 40 A CB 1.554 20.550 19.000 -0.007 0.000 1.257 40 A HN 0.737 nan 8.150 nan 0.000 0.414 41 L N 2.448 123.649 121.223 -0.037 0.000 2.362 41 L HA 0.837 5.177 4.340 0.000 0.000 0.271 41 L C -1.177 175.694 176.870 0.001 0.000 1.002 41 L CA -0.455 54.370 54.840 -0.025 0.000 0.818 41 L CB 2.164 44.181 42.059 -0.070 0.000 1.298 41 L HN 0.484 nan 8.230 nan 0.000 0.420 42 V N 4.389 124.335 119.914 0.053 0.000 2.680 42 V HA 0.531 4.651 4.120 0.000 0.000 0.309 42 V C -1.281 174.950 176.094 0.228 0.000 1.052 42 V CA -0.484 61.880 62.300 0.107 0.000 0.908 42 V CB 1.744 33.607 31.823 0.067 0.000 1.001 42 V HN 0.616 nan 8.190 nan 0.000 0.431 43 F N 4.671 124.667 119.950 0.076 0.000 2.612 43 F HA 0.518 5.045 4.527 0.000 0.000 0.332 43 F C -0.224 175.631 175.800 0.091 0.000 1.167 43 F CA -1.095 56.927 58.000 0.036 0.000 0.970 43 F CB 1.284 40.212 39.000 -0.120 0.000 1.234 43 F HN 0.500 nan 8.300 nan 0.000 0.453 44 N N 4.327 122.818 118.700 -0.348 0.000 2.452 44 N HA 0.049 4.789 4.740 0.000 0.000 0.266 44 N C 0.462 175.393 175.510 -0.965 0.000 1.175 44 N CA 0.517 53.197 53.050 -0.616 0.000 0.945 44 N CB 0.678 39.054 38.487 -0.185 0.000 1.063 44 N HN 0.782 nan 8.380 nan 0.000 0.472 45 E N 2.011 121.681 120.200 -0.883 0.000 2.474 45 E HA 0.169 4.519 4.350 0.000 0.000 0.195 45 E C 0.794 177.163 176.600 -0.386 0.000 1.039 45 E CA -0.047 56.001 56.400 -0.588 0.000 0.881 45 E CB -0.031 29.460 29.700 -0.348 0.000 0.970 45 E HN 0.876 nan 8.360 nan 0.000 0.486 46 G N 2.194 110.588 108.800 -0.677 0.000 2.796 46 G HA2 -0.240 3.720 3.960 0.000 0.000 0.226 46 G HA3 -0.240 3.720 3.960 0.000 0.000 0.226 46 G C -1.671 172.921 174.900 -0.512 0.000 1.381 46 G CA -0.298 44.276 45.100 -0.876 0.000 0.867 46 G HN 0.059 nan 8.290 nan 0.000 0.552 47 P HA 0.080 nan 4.420 nan 0.000 0.217 47 P C 0.318 177.307 177.300 -0.517 0.000 1.151 47 P CA 1.251 64.153 63.100 -0.330 0.000 0.828 47 P CB -0.007 31.591 31.700 -0.169 0.000 0.788 48 D N -0.597 119.485 120.400 -0.531 0.000 2.312 48 D HA 0.128 4.768 4.640 0.000 0.000 0.248 48 D C -0.086 175.766 176.300 -0.746 0.000 1.086 48 D CA -0.017 53.713 54.000 -0.450 0.000 0.948 48 D CB 0.678 41.330 40.800 -0.247 0.000 1.162 48 D HN 0.127 nan 8.370 nan 0.000 0.446 49 Y N -0.487 119.766 120.300 -0.078 0.000 2.738 49 Y HA 0.317 4.867 4.550 0.000 0.000 0.249 49 Y C 0.605 176.484 175.900 -0.035 0.000 1.153 49 Y CA -0.621 57.439 58.100 -0.067 0.000 1.165 49 Y CB 0.295 38.719 38.460 -0.059 0.000 1.235 49 Y HN 0.359 nan 8.280 nan 0.000 0.559 50 A N 1.373 124.218 122.820 0.041 0.000 2.483 50 A HA 0.690 5.010 4.320 0.000 0.000 0.238 50 A C 0.330 177.936 177.584 0.038 0.000 1.070 50 A CA 0.678 52.731 52.037 0.026 0.000 0.770 50 A CB -0.013 18.977 19.000 -0.017 0.000 1.008 50 A HN 0.466 nan 8.150 nan 0.000 0.497 51 A N 0.258 123.095 122.820 0.028 0.000 2.589 51 A HA 0.800 5.120 4.320 0.000 0.000 0.296 51 A C -0.486 177.105 177.584 0.011 0.000 1.062 51 A CA 0.131 52.184 52.037 0.027 0.000 0.686 51 A CB 0.921 19.951 19.000 0.051 0.000 1.282 51 A HN 2.526 nan 8.150 nan 0.000 0.404 52 A N 0.188 123.005 122.820 -0.006 0.000 2.498 52 A HA 0.988 5.309 4.320 0.000 0.000 0.298 52 A C -0.077 177.479 177.584 -0.046 0.000 1.075 52 A CA -0.154 51.875 52.037 -0.014 0.000 0.714 52 A CB 1.810 20.792 19.000 -0.030 0.000 1.299 52 A HN 2.374 nan 8.150 nan 0.000 0.407 53 G N -0.545 108.225 108.800 -0.050 0.000 2.659 53 G HA2 0.750 4.710 3.960 0.000 0.000 0.296 53 G HA3 0.750 4.710 3.960 0.000 0.000 0.296 53 G C -0.960 173.738 174.900 -0.336 0.000 1.369 53 G CA 0.038 44.983 45.100 -0.258 0.000 0.937 53 G HN 1.931 nan 8.290 nan 0.000 0.485 54 V N -1.528 117.995 119.914 -0.651 0.000 2.962 54 V HA 0.956 5.076 4.120 0.000 0.000 0.313 54 V C -1.223 174.423 176.094 -0.747 0.000 1.099 54 V CA -1.363 60.669 62.300 -0.446 0.000 0.971 54 V CB 1.551 33.271 31.823 -0.171 0.000 1.028 54 V HN 0.619 nan 8.190 nan 0.000 0.430 55 F N -0.367 119.587 119.950 0.006 0.000 2.613 55 F HA 0.648 5.175 4.527 0.000 0.000 0.310 55 F C 0.566 176.374 175.800 0.013 0.000 1.085 55 F CA -0.708 57.300 58.000 0.013 0.000 0.945 55 F CB 2.005 41.017 39.000 0.019 0.000 1.298 55 F HN 0.741 nan 8.300 nan 0.000 0.455 56 T N 1.046 115.720 114.554 0.201 0.000 2.891 56 T HA 0.010 4.361 4.350 0.000 0.000 0.296 56 T C 1.077 175.843 174.700 0.109 0.000 1.025 56 T CA 0.451 62.623 62.100 0.120 0.000 1.149 56 T CB 0.289 69.217 68.868 0.099 0.000 1.007 56 T HN 0.671 nan 8.240 nan 0.000 0.528 57 R N 2.939 123.483 120.500 0.073 0.000 2.317 57 R HA 0.128 4.468 4.340 0.000 0.000 0.208 57 R C 0.841 177.166 176.300 0.041 0.000 0.914 57 R CA -0.375 55.759 56.100 0.056 0.000 1.060 57 R CB 0.039 30.365 30.300 0.043 0.000 1.015 57 R HN 0.529 nan 8.270 nan 0.000 0.498 58 N N 2.136 120.861 118.700 0.043 0.000 2.357 58 N HA -0.114 4.626 4.740 0.000 0.000 0.257 58 N C 0.482 176.010 175.510 0.031 0.000 1.250 58 N CA 0.707 53.777 53.050 0.034 0.000 0.862 58 N CB 0.885 39.395 38.487 0.037 0.000 1.066 58 N HN 0.236 nan 8.380 nan 0.000 0.468 59 Q N 1.305 121.118 119.800 0.022 0.000 2.369 59 Q HA 0.018 4.358 4.340 0.000 0.000 0.206 59 Q C 0.005 176.015 176.000 0.016 0.000 0.963 59 Q CA 0.628 56.440 55.803 0.015 0.000 0.894 59 Q CB 0.380 29.124 28.738 0.010 0.000 0.965 59 Q HN 0.382 nan 8.270 nan 0.000 0.475 60 V N 2.423 122.349 119.914 0.021 0.000 2.353 60 V HA 0.132 4.253 4.120 0.000 0.000 0.264 60 V C -0.149 175.967 176.094 0.035 0.000 1.049 60 V CA 0.033 62.347 62.300 0.024 0.000 0.896 60 V CB 0.579 32.415 31.823 0.023 0.000 1.025 60 V HN 0.078 nan 8.190 nan 0.000 0.475 61 K N 3.682 124.105 120.400 0.038 0.000 2.274 61 K HA 0.743 5.063 4.320 0.000 0.000 0.262 61 K C 0.116 176.758 176.600 0.070 0.000 0.961 61 K CA -0.407 55.913 56.287 0.054 0.000 0.833 61 K CB 2.161 34.687 32.500 0.043 0.000 1.102 61 K HN 0.734 nan 8.250 nan 0.000 0.436 62 A N 2.032 124.903 122.820 0.084 0.000 2.425 62 A HA 0.345 4.665 4.320 0.000 0.000 0.242 62 A C 1.331 179.002 177.584 0.144 0.000 1.077 62 A CA 0.504 52.600 52.037 0.098 0.000 0.781 62 A CB 0.360 19.412 19.000 0.086 0.000 1.020 62 A HN 0.942 nan 8.150 nan 0.000 0.494 63 A N 2.683 125.608 122.820 0.175 0.000 1.903 63 A HA -0.114 4.207 4.320 0.000 0.000 0.219 63 A C 0.063 177.782 177.584 0.224 0.000 1.191 63 A CA 2.149 54.359 52.037 0.289 0.000 0.638 63 A CB -1.773 17.376 19.000 0.249 0.000 0.823 63 A HN 0.679 nan 8.150 nan 0.000 0.451 64 P HA -0.134 nan 4.420 nan 0.000 0.216 64 P C 1.633 179.067 177.300 0.222 0.000 1.150 64 P CA 1.673 64.862 63.100 0.148 0.000 0.843 64 P CB -0.291 31.471 31.700 0.103 0.000 0.787 65 V N -0.052 119.972 119.914 0.183 0.000 2.323 65 V HA -0.187 3.933 4.120 0.000 0.000 0.244 65 V C 2.786 178.889 176.094 0.016 0.000 1.041 65 V CA 1.475 63.857 62.300 0.137 0.000 1.025 65 V CB -1.241 30.663 31.823 0.135 0.000 0.656 65 V HN -0.001 nan 8.190 nan 0.000 0.451 66 L N -0.749 120.551 121.223 0.128 0.000 2.083 66 L HA -0.217 4.123 4.340 0.000 0.000 0.209 66 L C 2.406 179.430 176.870 0.257 0.000 1.083 66 L CA 1.988 56.914 54.840 0.144 0.000 0.752 66 L CB -0.569 41.625 42.059 0.224 0.000 0.899 66 L HN 0.587 nan 8.230 nan 0.000 0.433 67 W N 1.246 122.661 121.300 0.192 0.000 2.353 67 W HA -0.230 4.430 4.660 0.000 0.000 0.319 67 W C 2.200 178.723 176.519 0.008 0.000 1.207 67 W CA 2.084 59.473 57.345 0.072 0.000 1.291 67 W CB -0.452 28.910 29.460 -0.164 0.000 1.159 67 W HN 0.082 nan 8.180 nan 0.000 0.478 68 T N 1.497 116.045 114.554 -0.010 0.000 2.803 68 T HA -0.275 4.076 4.350 0.000 0.000 0.269 68 T C 1.750 176.322 174.700 -0.212 0.000 1.052 68 T CA 1.841 63.900 62.100 -0.069 0.000 1.136 68 T CB -0.432 68.592 68.868 0.261 0.000 0.864 68 T HN 0.322 nan 8.240 nan 0.000 0.467 69 Q N 0.341 119.850 119.800 -0.485 0.000 2.167 69 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 69 Q C 2.491 178.304 176.000 -0.311 0.000 0.970 69 Q CA 1.139 56.553 55.803 -0.649 0.000 0.855 69 Q CB -0.060 28.252 28.738 -0.710 0.000 0.911 69 Q HN 0.640 nan 8.270 nan 0.000 0.438 70 Q N -0.582 119.049 119.800 -0.282 0.000 2.033 70 Q HA -0.092 4.248 4.340 0.000 0.000 0.196 70 Q C 2.250 178.073 176.000 -0.295 0.000 0.970 70 Q CA 1.128 56.785 55.803 -0.244 0.000 0.828 70 Q CB 0.091 28.699 28.738 -0.217 0.000 0.895 70 Q HN 0.160 nan 8.270 nan 0.000 0.440 71 V N 1.444 121.071 119.914 -0.478 0.000 2.250 71 V HA -0.289 3.831 4.120 0.000 0.000 0.250 71 V C 2.090 178.078 176.094 -0.177 0.000 1.060 71 V CA 1.493 63.552 62.300 -0.402 0.000 1.030 71 V CB -0.527 31.002 31.823 -0.491 0.000 0.643 71 V HN 0.439 nan 8.190 nan 0.000 0.445 72 L N 1.157 122.318 121.223 -0.103 0.000 2.549 72 L HA -0.082 4.258 4.340 0.000 0.000 0.229 72 L C 2.576 179.443 176.870 -0.005 0.000 1.158 72 L CA 2.240 57.083 54.840 0.005 0.000 0.842 72 L CB -1.654 40.494 42.059 0.148 0.000 0.952 72 L HN 0.730 nan 8.230 nan 0.000 0.452 73 T N -4.955 109.570 114.554 -0.048 0.000 3.113 73 T HA -0.102 4.248 4.350 0.000 0.000 0.263 73 T C 1.611 176.293 174.700 -0.029 0.000 1.143 73 T CA 1.167 63.245 62.100 -0.036 0.000 1.090 73 T CB -0.463 68.372 68.868 -0.054 0.000 0.922 73 T HN 0.418 nan 8.240 nan 0.000 0.521 74 T N -2.600 111.933 114.554 -0.035 0.000 3.060 74 T HA 0.435 4.786 4.350 0.000 0.000 0.249 74 T C 1.982 176.678 174.700 -0.008 0.000 1.079 74 T CA 0.562 62.647 62.100 -0.025 0.000 1.013 74 T CB -0.501 68.346 68.868 -0.036 0.000 0.975 74 T HN 0.769 nan 8.240 nan 0.000 0.518 75 G N 1.780 110.581 108.800 0.001 0.000 2.186 75 G HA2 -0.286 3.675 3.960 0.000 0.000 0.266 75 G HA3 -0.286 3.675 3.960 0.000 0.000 0.266 75 G C 0.119 175.034 174.900 0.025 0.000 0.982 75 G CA 0.311 45.419 45.100 0.012 0.000 0.670 75 G HN 0.697 nan 8.290 nan 0.000 0.533 76 R N -0.935 119.579 120.500 0.023 0.000 2.711 76 R HA 0.841 5.181 4.340 0.000 0.000 0.284 76 R C -0.490 175.837 176.300 0.045 0.000 0.968 76 R CA -0.741 55.385 56.100 0.045 0.000 0.924 76 R CB 1.724 32.035 30.300 0.020 0.000 1.162 76 R HN 0.185 nan 8.270 nan 0.000 0.465 77 L N 1.634 122.909 121.223 0.087 0.000 2.513 77 L HA 0.379 4.719 4.340 0.000 0.000 0.261 77 L C 0.617 177.564 176.870 0.128 0.000 0.945 77 L CA -0.473 54.420 54.840 0.089 0.000 0.848 77 L CB 2.732 44.852 42.059 0.102 0.000 1.334 77 L HN 0.655 nan 8.230 nan 0.000 0.407 78 R N 1.664 122.207 120.500 0.072 0.000 2.146 78 R HA 0.468 4.808 4.340 0.000 0.000 0.206 78 R C 0.302 176.709 176.300 0.179 0.000 1.049 78 R CA 1.009 57.161 56.100 0.086 0.000 1.029 78 R CB 0.711 31.027 30.300 0.027 0.000 0.949 78 R HN 0.735 nan 8.270 nan 0.000 0.471 79 A N -0.629 122.303 122.820 0.188 0.000 2.568 79 A HA 0.638 4.959 4.320 0.000 0.000 0.291 79 A C -1.665 176.010 177.584 0.152 0.000 1.159 79 A CA -0.618 51.549 52.037 0.216 0.000 0.679 79 A CB 1.895 21.053 19.000 0.263 0.000 1.285 79 A HN -0.043 nan 8.150 nan 0.000 0.428 80 V N 0.521 120.514 119.914 0.131 0.000 2.711 80 V HA 0.502 4.622 4.120 0.000 0.000 0.304 80 V C -1.264 174.873 176.094 0.071 0.000 1.097 80 V CA -0.145 62.216 62.300 0.101 0.000 0.906 80 V CB 1.538 33.409 31.823 0.080 0.000 1.015 80 V HN 0.856 nan 8.190 nan 0.000 0.427 81 I N 5.940 126.546 120.570 0.060 0.000 2.441 81 I HA 0.784 4.954 4.170 0.000 0.000 0.295 81 I C -1.319 174.814 176.117 0.028 0.000 0.994 81 I CA -0.274 61.042 61.300 0.026 0.000 1.144 81 I CB 1.501 39.501 38.000 0.000 0.000 1.314 81 I HN 0.531 nan 8.210 nan 0.000 0.445 82 L N 7.836 129.067 121.223 0.014 0.000 2.470 82 L HA 0.545 4.885 4.340 0.000 0.000 0.268 82 L C -0.736 176.138 176.870 0.007 0.000 0.964 82 L CA -0.608 54.242 54.840 0.017 0.000 0.839 82 L CB 1.657 43.726 42.059 0.018 0.000 1.276 82 L HN 0.638 nan 8.230 nan 0.000 0.403 83 N N 0.890 119.594 118.700 0.007 0.000 2.384 83 N HA 0.696 5.437 4.740 0.000 0.000 0.301 83 N C -0.772 174.744 175.510 0.010 0.000 1.133 83 N CA -0.549 52.505 53.050 0.006 0.000 0.853 83 N CB 2.262 40.748 38.487 -0.000 0.000 1.241 83 N HN 0.606 nan 8.380 nan 0.000 0.502 84 S N -1.229 114.477 115.700 0.010 0.000 2.766 84 S HA 0.735 5.205 4.470 0.000 0.000 0.307 84 S C 0.937 175.543 174.600 0.011 0.000 1.121 84 S CA -0.047 58.159 58.200 0.011 0.000 0.980 84 S CB 1.043 64.249 63.200 0.010 0.000 1.159 84 S HN 1.285 nan 8.310 nan 0.000 0.546 85 G N -1.127 107.679 108.800 0.010 0.000 2.143 85 G HA2 0.298 4.259 3.960 0.000 0.000 0.249 85 G HA3 0.298 4.259 3.960 0.000 0.000 0.249 85 G C 0.466 175.371 174.900 0.009 0.000 0.981 85 G CA -0.059 45.047 45.100 0.010 0.000 0.665 85 G HN 2.022 nan 8.290 nan 0.000 0.528 86 G N -2.191 106.615 108.800 0.010 0.000 2.174 86 G HA2 0.656 4.616 3.960 0.000 0.000 0.312 86 G HA3 0.656 4.616 3.960 0.000 0.000 0.312 86 G C 0.237 175.145 174.900 0.014 0.000 1.663 86 G CA 1.070 46.176 45.100 0.010 0.000 0.920 86 G HN 1.503 nan 8.290 nan 0.000 0.664 87 A N 2.332 125.163 122.820 0.019 0.000 2.123 87 A HA 0.315 4.635 4.320 0.000 0.000 0.214 87 A C 1.547 179.150 177.584 0.031 0.000 1.152 87 A CA 1.145 53.198 52.037 0.027 0.000 0.728 87 A CB -0.333 18.685 19.000 0.029 0.000 0.814 87 A HN 1.935 nan 8.150 nan 0.000 0.464 88 N N -1.703 117.011 118.700 0.024 0.000 2.727 88 N HA -0.179 4.562 4.740 0.000 0.000 0.249 88 N C -0.262 175.273 175.510 0.043 0.000 1.048 88 N CA 0.871 53.936 53.050 0.026 0.000 0.714 88 N CB -1.539 36.957 38.487 0.014 0.000 0.959 88 N HN 0.788 nan 8.380 nan 0.000 0.544 89 A N -0.308 122.537 122.820 0.041 0.000 2.337 89 A HA 0.651 4.971 4.320 0.000 0.000 0.329 89 A C 1.174 178.782 177.584 0.040 0.000 1.146 89 A CA 0.156 52.222 52.037 0.048 0.000 0.800 89 A CB 1.021 20.048 19.000 0.045 0.000 1.220 89 A HN 1.049 nan 8.150 nan 0.000 0.472 90 C N 1.208 120.534 119.300 0.043 0.000 4.300 90 C HA -0.125 4.336 4.460 0.000 0.000 0.304 90 C C 1.382 176.391 174.990 0.032 0.000 1.367 90 C CA 1.243 60.281 59.018 0.033 0.000 2.032 90 C CB -3.178 24.577 27.740 0.025 0.000 1.285 90 C HN 1.248 nan 8.230 nan 0.000 0.737 91 T N -2.635 111.944 114.554 0.043 0.000 3.091 91 T HA 0.497 4.847 4.350 0.000 0.000 0.277 91 T C 1.042 175.769 174.700 0.045 0.000 0.996 91 T CA 1.001 63.125 62.100 0.040 0.000 0.897 91 T CB 0.678 69.570 68.868 0.040 0.000 1.109 91 T HN 2.375 nan 8.240 nan 0.000 0.534 92 G N 2.503 111.332 108.800 0.047 0.000 2.697 92 G HA2 -0.162 3.798 3.960 0.000 0.000 0.240 92 G HA3 -0.162 3.798 3.960 0.000 0.000 0.240 92 G C -1.832 173.108 174.900 0.066 0.000 1.346 92 G CA -0.308 44.815 45.100 0.039 0.000 0.887 92 G HN 0.210 nan 8.290 nan 0.000 0.569 93 P HA -0.062 nan 4.420 nan 0.000 0.216 93 P C 2.260 179.625 177.300 0.108 0.000 1.150 93 P CA 3.199 66.338 63.100 0.065 0.000 0.843 93 P CB -0.219 31.494 31.700 0.022 0.000 0.787 94 A N -0.275 122.584 122.820 0.066 0.000 1.873 94 A HA -0.063 4.257 4.320 0.000 0.000 0.215 94 A C 2.522 180.139 177.584 0.055 0.000 1.186 94 A CA 2.032 54.099 52.037 0.050 0.000 0.616 94 A CB -1.857 17.160 19.000 0.028 0.000 0.823 94 A HN 0.268 nan 8.150 nan 0.000 0.442 95 G N -1.180 107.660 108.800 0.067 0.000 2.476 95 G HA2 -0.290 3.671 3.960 0.000 0.000 0.218 95 G HA3 -0.290 3.671 3.960 0.000 0.000 0.218 95 G C 1.471 176.420 174.900 0.081 0.000 1.164 95 G CA 1.211 46.348 45.100 0.062 0.000 0.768 95 G HN 0.476 nan 8.290 nan 0.000 0.560 96 F N 2.370 122.315 119.950 -0.008 0.000 2.202 96 F HA 0.026 4.553 4.527 0.000 0.000 0.301 96 F C 2.722 178.499 175.800 -0.037 0.000 1.082 96 F CA 1.235 59.233 58.000 -0.003 0.000 1.313 96 F CB -0.024 38.990 39.000 0.023 0.000 1.024 96 F HN 0.227 nan 8.300 nan 0.000 0.495 97 A N -0.508 122.346 122.820 0.056 0.000 1.968 97 A HA -0.110 4.210 4.320 0.000 0.000 0.217 97 A C 1.952 179.473 177.584 -0.103 0.000 1.169 97 A CA 1.542 53.558 52.037 -0.035 0.000 0.638 97 A CB -0.727 18.283 19.000 0.018 0.000 0.812 97 A HN 0.349 nan 8.150 nan 0.000 0.446 98 D N -0.220 120.123 120.400 -0.094 0.000 2.117 98 D HA -0.100 4.540 4.640 0.000 0.000 0.197 98 D C 1.951 178.126 176.300 -0.209 0.000 0.987 98 D CA 1.864 55.795 54.000 -0.114 0.000 0.829 98 D CB -0.598 40.160 40.800 -0.071 0.000 0.961 98 D HN 0.368 nan 8.370 nan 0.000 0.460 99 T N -0.189 114.187 114.554 -0.297 0.000 2.746 99 T HA -0.189 4.161 4.350 0.000 0.000 0.267 99 T C 1.769 176.005 174.700 -0.774 0.000 1.039 99 T CA 1.102 62.917 62.100 -0.474 0.000 1.142 99 T CB -0.303 68.257 68.868 -0.514 0.000 0.866 99 T HN 0.334 nan 8.240 nan 0.000 0.444 100 H N 1.155 119.673 119.070 -0.920 0.000 2.326 100 H HA 0.056 4.612 4.556 0.000 0.000 0.301 100 H C 2.365 177.353 175.328 -0.567 0.000 1.081 100 H CA 1.588 57.027 56.048 -1.015 0.000 1.334 100 H CB -0.260 29.076 29.762 -0.711 0.000 1.385 100 H HN 0.347 nan 8.280 nan 0.000 0.504 101 A N 0.019 122.668 122.820 -0.284 0.000 2.019 101 A HA -0.113 4.207 4.320 0.000 0.000 0.219 101 A C 2.559 180.004 177.584 -0.232 0.000 1.164 101 A CA 1.749 53.669 52.037 -0.196 0.000 0.644 101 A CB -0.753 18.192 19.000 -0.091 0.000 0.805 101 A HN 0.513 nan 8.150 nan 0.000 0.449 102 T N 0.087 114.475 114.554 -0.277 0.000 2.770 102 T HA 0.056 4.406 4.350 0.000 0.000 0.263 102 T C 2.262 176.817 174.700 -0.241 0.000 1.039 102 T CA 1.331 63.297 62.100 -0.222 0.000 1.142 102 T CB -0.400 68.347 68.868 -0.200 0.000 0.868 102 T HN 0.574 nan 8.240 nan 0.000 0.435 103 A N 1.076 123.668 122.820 -0.381 0.000 2.024 103 A HA -0.128 4.192 4.320 0.000 0.000 0.220 103 A C 2.142 179.593 177.584 -0.222 0.000 1.164 103 A CA 1.712 53.584 52.037 -0.275 0.000 0.643 103 A CB -0.445 18.326 19.000 -0.382 0.000 0.806 103 A HN 0.572 nan 8.150 nan 0.000 0.451 104 E N -0.834 119.175 120.200 -0.318 0.000 2.140 104 E HA 0.114 4.464 4.350 0.000 0.000 0.191 104 E C 2.164 178.692 176.600 -0.121 0.000 0.973 104 E CA 0.564 56.832 56.400 -0.220 0.000 0.829 104 E CB -0.104 29.436 29.700 -0.266 0.000 0.781 104 E HN 0.548 nan 8.360 nan 0.000 0.466 105 A N 0.466 123.215 122.820 -0.119 0.000 1.969 105 A HA -0.101 4.219 4.320 0.000 0.000 0.218 105 A C 2.280 179.826 177.584 -0.064 0.000 1.169 105 A CA 0.902 52.893 52.037 -0.076 0.000 0.635 105 A CB -0.398 18.560 19.000 -0.071 0.000 0.810 105 A HN 0.166 nan 8.150 nan 0.000 0.445 106 V N -0.167 119.701 119.914 -0.075 0.000 2.270 106 V HA -0.229 3.892 4.120 0.000 0.000 0.245 106 V C 3.086 179.147 176.094 -0.055 0.000 1.043 106 V CA 1.891 64.151 62.300 -0.067 0.000 1.014 106 V CB -1.276 30.513 31.823 -0.055 0.000 0.645 106 V HN 0.600 nan 8.190 nan 0.000 0.447 107 A N 0.083 122.881 122.820 -0.037 0.000 1.892 107 A HA -0.242 4.078 4.320 0.000 0.000 0.218 107 A C 2.419 179.999 177.584 -0.007 0.000 1.188 107 A CA 2.623 54.652 52.037 -0.012 0.000 0.631 107 A CB -0.952 18.044 19.000 -0.006 0.000 0.822 107 A HN 0.611 nan 8.150 nan 0.000 0.447 108 A N -0.281 122.529 122.820 -0.016 0.000 1.858 108 A HA 0.141 4.461 4.320 0.000 0.000 0.216 108 A C 2.542 180.131 177.584 0.008 0.000 1.190 108 A CA 2.314 54.350 52.037 -0.002 0.000 0.617 108 A CB -1.180 17.814 19.000 -0.009 0.000 0.827 108 A HN 1.232 nan 8.150 nan 0.000 0.443 109 A N -0.551 122.264 122.820 -0.009 0.000 2.024 109 A HA -0.039 4.282 4.320 0.000 0.000 0.220 109 A C 2.123 179.715 177.584 0.014 0.000 1.164 109 A CA 1.538 53.575 52.037 0.001 0.000 0.643 109 A CB -0.537 18.445 19.000 -0.029 0.000 0.806 109 A HN 0.497 nan 8.150 nan 0.000 0.451 110 L N -0.964 120.241 121.223 -0.029 0.000 2.131 110 L HA -0.074 4.267 4.340 0.000 0.000 0.206 110 L C 2.726 179.677 176.870 0.135 0.000 1.087 110 L CA 1.141 55.963 54.840 -0.029 0.000 0.767 110 L CB -0.391 41.595 42.059 -0.122 0.000 0.917 110 L HN 0.303 nan 8.230 nan 0.000 0.441 111 S N -0.077 115.677 115.700 0.091 0.000 2.368 111 S HA -0.162 4.308 4.470 0.000 0.000 0.224 111 S C 1.343 176.001 174.600 0.097 0.000 1.029 111 S CA 1.333 59.589 58.200 0.093 0.000 0.988 111 S CB -0.249 62.984 63.200 0.055 0.000 0.838 111 S HN 0.413 nan 8.310 nan 0.000 0.462 112 D N -0.417 120.040 120.400 0.094 0.000 2.348 112 D HA -0.017 4.623 4.640 0.000 0.000 0.216 112 D C 1.128 177.508 176.300 0.135 0.000 0.970 112 D CA 0.326 54.379 54.000 0.088 0.000 0.889 112 D CB -0.102 40.740 40.800 0.071 0.000 0.912 112 D HN 0.609 nan 8.370 nan 0.000 0.524 113 W N 0.160 121.444 121.300 -0.025 0.000 2.630 113 W HA 0.226 4.886 4.660 0.001 0.000 0.271 113 W C 1.399 177.914 176.519 -0.005 0.000 1.244 113 W CA 1.243 58.573 57.345 -0.026 0.000 1.353 113 W CB 0.731 30.142 29.460 -0.082 0.000 1.080 113 W HN 0.008 nan 8.180 nan 0.000 0.594 114 G N -0.827 108.070 108.800 0.161 0.000 3.578 114 G HA2 -0.053 3.907 3.960 0.000 0.000 0.220 114 G HA3 -0.053 3.907 3.960 0.000 0.000 0.220 114 G C -0.219 174.776 174.900 0.159 0.000 0.933 114 G CA -0.003 45.096 45.100 -0.001 0.000 0.847 114 G HN 0.045 nan 8.290 nan 0.000 0.612 115 T N 1.000 115.745 114.554 0.319 0.000 2.797 115 T HA 0.540 4.890 4.350 0.000 0.000 0.279 115 T C -0.586 174.214 174.700 0.168 0.000 0.991 115 T CA -0.459 61.807 62.100 0.277 0.000 0.979 115 T CB 2.559 71.692 68.868 0.442 0.000 0.943 115 T HN 0.120 nan 8.240 nan 0.000 0.444 116 E N 2.640 122.904 120.200 0.107 0.000 1.858 116 E HA 0.227 4.577 4.350 0.000 0.000 0.267 116 E C -0.645 175.980 176.600 0.040 0.000 1.215 116 E CA -0.032 56.404 56.400 0.061 0.000 0.952 116 E CB -0.290 29.433 29.700 0.039 0.000 1.058 116 E HN 0.536 nan 8.360 nan 0.000 0.407 117 T N 2.764 117.346 114.554 0.048 0.000 2.792 117 T HA 0.669 5.019 4.350 0.000 0.000 0.280 117 T C 0.179 174.893 174.700 0.023 0.000 0.990 117 T CA -0.583 61.536 62.100 0.032 0.000 0.960 117 T CB 1.660 70.563 68.868 0.058 0.000 0.939 117 T HN 0.428 nan 8.240 nan 0.000 0.439 118 G N 0.596 109.406 108.800 0.018 0.000 2.521 118 G HA2 0.577 4.537 3.960 0.000 0.000 0.323 118 G HA3 0.577 4.537 3.960 0.000 0.000 0.323 118 G C 1.004 175.930 174.900 0.042 0.000 1.211 118 G CA -0.412 44.704 45.100 0.027 0.000 0.979 118 G HN 0.777 nan 8.290 nan 0.000 0.490 119 A N -0.153 122.699 122.820 0.054 0.000 1.969 119 A HA 0.009 4.329 4.320 0.000 0.000 0.218 119 A C 1.950 179.682 177.584 0.248 0.000 1.169 119 A CA 0.835 52.925 52.037 0.087 0.000 0.635 119 A CB -0.257 18.721 19.000 -0.035 0.000 0.810 119 A HN 0.504 nan 8.150 nan 0.000 0.445 120 I N 0.086 120.758 120.570 0.170 0.000 3.605 120 I HA -0.028 4.143 4.170 0.000 0.000 0.301 120 I C 0.633 176.756 176.117 0.011 0.000 1.267 120 I CA 0.968 62.311 61.300 0.072 0.000 1.236 120 I CB -0.730 37.281 38.000 0.018 0.000 1.010 120 I HN 0.468 nan 8.210 nan 0.000 0.491 121 E N -0.677 119.557 120.200 0.057 0.000 2.562 121 E HA 0.166 4.516 4.350 0.000 0.000 0.214 121 E C -0.023 176.623 176.600 0.078 0.000 0.979 121 E CA 0.016 56.433 56.400 0.029 0.000 1.002 121 E CB 1.141 30.837 29.700 -0.007 0.000 1.048 121 E HN 0.107 nan 8.360 nan 0.000 0.488 122 V N 1.968 121.967 119.914 0.142 0.000 2.357 122 V HA 0.489 4.610 4.120 0.000 0.000 0.284 122 V C -0.004 176.255 176.094 0.275 0.000 1.018 122 V CA -0.812 61.593 62.300 0.174 0.000 0.841 122 V CB 1.217 33.121 31.823 0.136 0.000 0.991 122 V HN 0.155 nan 8.190 nan 0.000 0.437 123 A N 5.219 128.163 122.820 0.206 0.000 2.327 123 A HA 0.784 5.104 4.320 0.000 0.000 0.283 123 A C -0.417 177.312 177.584 0.242 0.000 1.127 123 A CA -0.364 51.814 52.037 0.236 0.000 0.810 123 A CB 0.909 20.006 19.000 0.160 0.000 1.066 123 A HN 0.690 nan 8.150 nan 0.000 0.492 124 V N 1.091 121.195 119.914 0.316 0.000 2.555 124 V HA 0.499 4.619 4.120 0.000 0.000 0.302 124 V C -0.319 175.874 176.094 0.165 0.000 1.038 124 V CA -0.515 61.896 62.300 0.184 0.000 0.887 124 V CB 1.186 33.055 31.823 0.077 0.000 0.991 124 V HN 1.024 nan 8.190 nan 0.000 0.434 125 C N 2.729 122.088 119.300 0.099 0.000 2.626 125 C HA 0.848 5.308 4.460 0.000 0.000 0.310 125 C C 0.190 175.212 174.990 0.053 0.000 1.191 125 C CA -0.447 58.624 59.018 0.089 0.000 1.517 125 C CB 1.938 29.723 27.740 0.074 0.000 2.102 125 C HN 0.919 nan 8.230 nan 0.000 0.479 126 S N 0.519 116.252 115.700 0.054 0.000 2.595 126 S HA 0.881 5.351 4.470 0.000 0.000 0.281 126 S C -0.739 173.882 174.600 0.035 0.000 1.117 126 S CA -0.507 57.714 58.200 0.035 0.000 0.873 126 S CB 2.120 65.337 63.200 0.028 0.000 1.108 126 S HN 0.893 nan 8.310 nan 0.000 0.477 127 T N 0.115 114.684 114.554 0.025 0.000 2.889 127 T HA 0.761 5.112 4.350 0.000 0.000 0.315 127 T C -0.225 174.485 174.700 0.017 0.000 1.291 127 T CA 0.614 62.727 62.100 0.022 0.000 1.028 127 T CB 1.100 69.979 68.868 0.017 0.000 1.235 127 T HN 1.450 nan 8.240 nan 0.000 0.491 128 G N 2.163 110.973 108.800 0.016 0.000 2.260 128 G HA2 0.224 4.184 3.960 0.000 0.000 0.250 128 G HA3 0.224 4.184 3.960 0.000 0.000 0.250 128 G C -1.626 173.282 174.900 0.014 0.000 1.340 128 G CA -0.648 44.460 45.100 0.013 0.000 1.056 128 G HN 0.874 nan 8.290 nan 0.000 0.471 129 L N 0.968 122.199 121.223 0.013 0.000 2.485 129 L HA 0.435 4.775 4.340 0.000 0.000 0.275 129 L C 0.862 177.742 176.870 0.016 0.000 1.207 129 L CA 0.346 55.194 54.840 0.013 0.000 0.855 129 L CB 0.513 42.578 42.059 0.011 0.000 1.114 129 L HN 0.412 nan 8.230 nan 0.000 0.485 130 I N 2.282 122.862 120.570 0.017 0.000 2.396 130 I HA 0.399 4.569 4.170 0.000 0.000 0.292 130 I C 1.133 177.260 176.117 0.017 0.000 0.999 130 I CA 0.382 61.694 61.300 0.020 0.000 1.310 130 I CB 1.116 39.129 38.000 0.021 0.000 1.404 130 I HN 0.796 nan 8.210 nan 0.000 0.496 131 G N 3.747 112.559 108.800 0.019 0.000 2.218 131 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 131 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 131 G C -0.065 174.844 174.900 0.015 0.000 0.994 131 G CA -0.544 44.566 45.100 0.017 0.000 0.637 131 G HN 0.583 nan 8.290 nan 0.000 0.505 132 D N 0.659 121.067 120.400 0.014 0.000 2.294 132 D HA 0.481 5.121 4.640 0.000 0.000 0.250 132 D C 0.381 176.688 176.300 0.011 0.000 1.058 132 D CA -0.401 53.605 54.000 0.011 0.000 0.950 132 D CB 0.815 41.621 40.800 0.009 0.000 1.158 132 D HN 0.054 nan 8.370 nan 0.000 0.453 133 R N 1.091 121.595 120.500 0.008 0.000 2.410 133 R HA 0.349 4.690 4.340 0.000 0.000 0.288 133 R C -0.013 176.288 176.300 0.001 0.000 1.051 133 R CA -0.636 55.467 56.100 0.005 0.000 1.021 133 R CB 0.744 31.046 30.300 0.004 0.000 1.032 133 R HN 0.349 nan 8.270 nan 0.000 0.481 134 L N 4.290 125.511 121.223 -0.004 0.000 2.485 134 L HA 0.096 4.436 4.340 0.000 0.000 0.275 134 L C -1.545 175.319 176.870 -0.009 0.000 1.207 134 L CA -1.391 53.443 54.840 -0.009 0.000 0.855 134 L CB 0.045 42.093 42.059 -0.018 0.000 1.114 134 L HN 0.269 nan 8.230 nan 0.000 0.485 135 P HA 0.121 nan 4.420 nan 0.000 0.260 135 P C 0.504 177.797 177.300 -0.011 0.000 1.651 135 P CA -0.339 62.757 63.100 -0.007 0.000 1.139 135 P CB 0.658 32.356 31.700 -0.003 0.000 1.756 136 M N 0.731 120.321 119.600 -0.015 0.000 2.159 136 M HA -0.115 4.365 4.480 0.000 0.000 0.263 136 M C 0.967 177.255 176.300 -0.019 0.000 1.063 136 M CA 1.590 56.876 55.300 -0.022 0.000 1.110 136 M CB -0.971 31.613 32.600 -0.026 0.000 1.374 136 M HN 0.217 nan 8.290 nan 0.000 0.411 137 D N 0.359 120.750 120.400 -0.014 0.000 2.144 137 D HA -0.118 4.522 4.640 0.000 0.000 0.200 137 D C 2.002 178.296 176.300 -0.010 0.000 0.978 137 D CA 1.099 55.092 54.000 -0.013 0.000 0.833 137 D CB -0.065 40.728 40.800 -0.011 0.000 0.961 137 D HN 0.380 nan 8.370 nan 0.000 0.470 138 K N 0.416 120.812 120.400 -0.007 0.000 2.025 138 K HA -0.047 4.273 4.320 0.000 0.000 0.207 138 K C 2.248 178.849 176.600 0.001 0.000 1.049 138 K CA 0.391 56.678 56.287 -0.001 0.000 0.933 138 K CB -0.152 32.349 32.500 0.002 0.000 0.714 138 K HN 0.066 nan 8.250 nan 0.000 0.438 139 L N 1.122 122.342 121.223 -0.006 0.000 2.056 139 L HA -0.153 4.187 4.340 0.000 0.000 0.207 139 L C 1.989 178.851 176.870 -0.014 0.000 1.078 139 L CA 1.193 56.026 54.840 -0.011 0.000 0.749 139 L CB -0.059 41.986 42.059 -0.023 0.000 0.901 139 L HN 0.172 nan 8.230 nan 0.000 0.433 140 L N -0.580 120.631 121.223 -0.020 0.000 2.093 140 L HA -0.143 4.197 4.340 0.000 0.000 0.208 140 L C 2.756 179.621 176.870 -0.008 0.000 1.085 140 L CA 0.971 55.798 54.840 -0.023 0.000 0.755 140 L CB -0.769 41.274 42.059 -0.028 0.000 0.904 140 L HN 0.325 nan 8.230 nan 0.000 0.435 141 A N 0.299 123.119 122.820 -0.001 0.000 1.969 141 A HA -0.060 4.261 4.320 0.000 0.000 0.218 141 A C 2.404 180.014 177.584 0.043 0.000 1.169 141 A CA 1.418 53.461 52.037 0.010 0.000 0.635 141 A CB -1.077 17.922 19.000 -0.002 0.000 0.810 141 A HN 0.420 nan 8.150 nan 0.000 0.445 142 G N -0.325 108.502 108.800 0.044 0.000 2.440 142 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 142 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 142 G C 1.509 176.439 174.900 0.050 0.000 1.154 142 G CA 1.275 46.418 45.100 0.072 0.000 0.767 142 G HN 0.302 nan 8.290 nan 0.000 0.552 143 V N 1.513 121.434 119.914 0.013 0.000 2.343 143 V HA -0.158 3.962 4.120 0.000 0.000 0.247 143 V C 3.331 179.424 176.094 -0.001 0.000 1.051 143 V CA 2.093 64.385 62.300 -0.014 0.000 1.036 143 V CB -0.871 30.932 31.823 -0.033 0.000 0.654 143 V HN 0.498 nan 8.190 nan 0.000 0.451 144 A N -0.918 121.919 122.820 0.028 0.000 1.865 144 A HA -0.311 4.009 4.320 0.000 0.000 0.217 144 A C 2.242 179.895 177.584 0.114 0.000 1.191 144 A CA 2.195 54.261 52.037 0.049 0.000 0.623 144 A CB -1.005 18.016 19.000 0.035 0.000 0.826 144 A HN 0.742 nan 8.150 nan 0.000 0.444 145 H N -1.220 117.861 119.070 0.018 0.000 2.353 145 H HA -0.080 4.477 4.556 0.000 0.000 0.300 145 H C 2.102 177.492 175.328 0.104 0.000 1.090 145 H CA 1.637 57.724 56.048 0.065 0.000 1.327 145 H CB 0.064 29.848 29.762 0.036 0.000 1.383 145 H HN 0.254 nan 8.280 nan 0.000 0.508 146 V N 0.465 120.321 119.914 -0.096 0.000 2.548 146 V HA -0.153 3.968 4.120 0.000 0.000 0.249 146 V C 2.449 178.449 176.094 -0.158 0.000 1.055 146 V CA 1.204 63.389 62.300 -0.191 0.000 1.065 146 V CB -0.208 31.532 31.823 -0.139 0.000 0.681 146 V HN 0.300 nan 8.190 nan 0.000 0.462 147 V N 0.471 120.310 119.914 -0.124 0.000 2.427 147 V HA -0.242 3.879 4.120 0.000 0.000 0.248 147 V C 2.467 178.454 176.094 -0.178 0.000 1.051 147 V CA 2.295 64.452 62.300 -0.238 0.000 1.048 147 V CB -0.898 30.795 31.823 -0.217 0.000 0.666 147 V HN 0.811 nan 8.190 nan 0.000 0.456 148 H N 0.436 119.472 119.070 -0.058 0.000 2.423 148 H HA -0.086 4.470 4.556 0.000 0.000 0.297 148 H C 1.775 177.142 175.328 0.066 0.000 1.075 148 H CA 1.505 57.601 56.048 0.080 0.000 1.342 148 H CB 0.321 30.160 29.762 0.128 0.000 1.395 148 H HN 0.456 nan 8.280 nan 0.000 0.530 149 E N 0.945 121.049 120.200 -0.160 0.000 2.474 149 E HA 0.046 4.396 4.350 0.000 0.000 0.195 149 E C 0.746 177.298 176.600 -0.080 0.000 1.039 149 E CA -0.113 56.179 56.400 -0.180 0.000 0.881 149 E CB 0.212 29.815 29.700 -0.163 0.000 0.970 149 E HN 0.625 nan 8.360 nan 0.000 0.486 150 M N 1.391 120.912 119.600 -0.132 0.000 2.228 150 M HA 0.215 4.695 4.480 0.000 0.000 0.351 150 M C 0.041 176.344 176.300 0.005 0.000 1.233 150 M CA 0.193 55.408 55.300 -0.141 0.000 1.129 150 M CB 0.447 32.905 32.600 -0.237 0.000 1.604 150 M HN -0.116 nan 8.290 nan 0.000 0.457 151 H N 0.988 120.061 119.070 0.006 0.000 2.985 151 H HA 0.423 4.980 4.556 0.000 0.000 0.360 151 H C 0.054 175.427 175.328 0.075 0.000 1.221 151 H CA -0.594 55.487 56.048 0.055 0.000 1.121 151 H CB 1.381 31.167 29.762 0.040 0.000 1.854 151 H HN 0.841 nan 8.280 nan 0.000 0.551 152 G N 0.353 109.297 108.800 0.241 0.000 2.744 152 G HA2 0.103 4.064 3.960 0.000 0.000 0.211 152 G HA3 0.103 4.064 3.960 0.000 0.000 0.211 152 G C 0.728 175.744 174.900 0.193 0.000 1.143 152 G CA 0.289 45.495 45.100 0.176 0.000 0.788 152 G HN 0.817 nan 8.290 nan 0.000 0.534 153 G N -0.457 108.567 108.800 0.372 0.000 2.606 153 G HA2 0.347 4.307 3.960 0.000 0.000 0.252 153 G HA3 0.347 4.307 3.960 0.000 0.000 0.252 153 G C 1.017 176.042 174.900 0.208 0.000 1.206 153 G CA -0.709 44.583 45.100 0.320 0.000 0.861 153 G HN 0.129 nan 8.290 nan 0.000 0.561 154 L N 0.931 122.243 121.223 0.148 0.000 2.083 154 L HA -0.124 4.216 4.340 0.000 0.000 0.209 154 L C 2.905 179.828 176.870 0.088 0.000 1.083 154 L CA 0.590 55.488 54.840 0.097 0.000 0.752 154 L CB -0.435 41.672 42.059 0.081 0.000 0.899 154 L HN 0.370 nan 8.230 nan 0.000 0.433 155 V N 0.158 120.159 119.914 0.146 0.000 2.982 155 V HA -0.189 3.931 4.120 0.000 0.000 0.265 155 V C 2.431 178.563 176.094 0.064 0.000 1.122 155 V CA 1.599 63.975 62.300 0.127 0.000 1.143 155 V CB -1.340 30.575 31.823 0.154 0.000 0.726 155 V HN 0.580 nan 8.190 nan 0.000 0.507 156 G N 0.503 109.266 108.800 -0.062 0.000 2.395 156 G HA2 -0.044 3.916 3.960 0.000 0.000 0.214 156 G HA3 -0.044 3.916 3.960 0.000 0.000 0.214 156 G C 1.618 176.434 174.900 -0.140 0.000 1.177 156 G CA 0.682 45.580 45.100 -0.336 0.000 0.794 156 G HN 0.541 nan 8.290 nan 0.000 0.532 157 G N 0.690 109.450 108.800 -0.067 0.000 2.442 157 G HA2 -0.200 3.761 3.960 0.000 0.000 0.219 157 G HA3 -0.200 3.761 3.960 0.000 0.000 0.219 157 G C 1.412 176.314 174.900 0.003 0.000 1.141 157 G CA 1.401 46.484 45.100 -0.029 0.000 0.763 157 G HN 0.420 nan 8.290 nan 0.000 0.554 158 D N 0.266 120.677 120.400 0.019 0.000 2.084 158 D HA -0.035 4.606 4.640 0.000 0.000 0.194 158 D C 2.530 178.872 176.300 0.070 0.000 0.990 158 D CA 1.205 55.244 54.000 0.065 0.000 0.826 158 D CB -0.022 40.795 40.800 0.029 0.000 0.971 158 D HN 0.454 nan 8.370 nan 0.000 0.453 159 E N 0.253 120.441 120.200 -0.020 0.000 2.118 159 E HA -0.192 4.159 4.350 0.000 0.000 0.195 159 E C 2.056 178.675 176.600 0.030 0.000 0.992 159 E CA 0.984 57.364 56.400 -0.032 0.000 0.804 159 E CB -0.115 29.555 29.700 -0.051 0.000 0.741 159 E HN 0.263 nan 8.360 nan 0.000 0.458 160 A N 1.567 124.392 122.820 0.007 0.000 1.858 160 A HA -0.111 4.209 4.320 0.000 0.000 0.216 160 A C 2.435 180.040 177.584 0.036 0.000 1.190 160 A CA 1.724 53.765 52.037 0.006 0.000 0.617 160 A CB -0.800 18.187 19.000 -0.022 0.000 0.827 160 A HN 0.297 nan 8.150 nan 0.000 0.443 161 A N -1.061 121.792 122.820 0.055 0.000 1.933 161 A HA -0.177 4.143 4.320 0.000 0.000 0.218 161 A C 1.968 179.580 177.584 0.047 0.000 1.175 161 A CA 2.052 54.115 52.037 0.044 0.000 0.628 161 A CB -0.889 18.139 19.000 0.046 0.000 0.814 161 A HN 0.663 nan 8.150 nan 0.000 0.444 162 H N -0.473 118.591 119.070 -0.011 0.000 2.387 162 H HA 0.066 4.622 4.556 0.000 0.000 0.299 162 H C 2.352 177.677 175.328 -0.004 0.000 1.090 162 H CA 1.610 57.656 56.048 -0.004 0.000 1.332 162 H CB -0.134 29.628 29.762 0.000 0.000 1.386 162 H HN 0.505 nan 8.280 nan 0.000 0.516 163 A N 0.730 123.619 122.820 0.115 0.000 2.066 163 A HA -0.022 4.298 4.320 0.000 0.000 0.218 163 A C 2.110 179.712 177.584 0.030 0.000 1.157 163 A CA 1.124 53.197 52.037 0.060 0.000 0.670 163 A CB -0.741 18.281 19.000 0.037 0.000 0.804 163 A HN 0.599 nan 8.150 nan 0.000 0.453 164 I N -3.768 116.813 120.570 0.018 0.000 3.684 164 I HA 0.212 4.383 4.170 0.000 0.000 0.304 164 I C 0.493 176.608 176.117 -0.004 0.000 1.278 164 I CA -0.153 61.150 61.300 0.005 0.000 1.272 164 I CB -0.272 37.728 38.000 -0.001 0.000 1.029 164 I HN 0.076 nan 8.210 nan 0.000 0.458 165 M N 2.201 121.794 119.600 -0.011 0.000 2.238 165 M HA 0.164 4.644 4.480 0.000 0.000 0.347 165 M C 1.261 177.555 176.300 -0.010 0.000 1.173 165 M CA 0.374 55.660 55.300 -0.024 0.000 1.147 165 M CB 1.233 33.803 32.600 -0.050 0.000 1.547 165 M HN 0.340 nan 8.290 nan 0.000 0.455 166 T N -3.071 111.477 114.554 -0.010 0.000 3.556 166 T HA 0.072 4.422 4.350 0.000 0.000 0.204 166 T C 1.396 176.092 174.700 -0.006 0.000 0.896 166 T CA 0.572 62.670 62.100 -0.004 0.000 1.380 166 T CB -0.487 68.381 68.868 0.000 0.000 1.584 166 T HN 0.700 nan 8.240 nan 0.000 0.411 167 T N 0.321 114.871 114.554 -0.008 0.000 3.107 167 T HA 0.228 4.578 4.350 0.000 0.000 0.249 167 T C -0.233 174.458 174.700 -0.015 0.000 1.096 167 T CA -0.347 61.748 62.100 -0.008 0.000 1.012 167 T CB -0.870 67.995 68.868 -0.005 0.000 0.977 167 T HN 0.339 nan 8.240 nan 0.000 0.527 168 D N 2.209 122.595 120.400 -0.023 0.000 2.449 168 D HA 0.160 4.800 4.640 0.000 0.000 0.236 168 D C 0.755 177.032 176.300 -0.039 0.000 1.149 168 D CA 0.123 54.102 54.000 -0.035 0.000 0.878 168 D CB 0.462 41.232 40.800 -0.050 0.000 1.198 168 D HN 0.305 nan 8.370 nan 0.000 0.446 169 N N -0.386 118.290 118.700 -0.040 0.000 2.388 169 N HA 0.112 4.852 4.740 0.000 0.000 0.176 169 N C -0.358 175.114 175.510 -0.062 0.000 1.062 169 N CA 0.034 53.061 53.050 -0.038 0.000 0.895 169 N CB 0.628 39.101 38.487 -0.023 0.000 1.018 169 N HN 0.297 nan 8.380 nan 0.000 0.456 170 V N -2.251 117.615 119.914 -0.081 0.000 2.971 170 V HA 0.636 4.756 4.120 0.000 0.000 0.309 170 V C -2.839 173.169 176.094 -0.144 0.000 1.130 170 V CA -2.364 59.866 62.300 -0.116 0.000 0.964 170 V CB 2.479 34.264 31.823 -0.065 0.000 1.029 170 V HN -0.177 nan 8.190 nan 0.000 0.427 171 P HA 0.466 nan 4.420 nan 0.000 0.274 171 P C -1.388 175.862 177.300 -0.085 0.000 1.256 171 P CA -0.295 62.701 63.100 -0.173 0.000 0.795 171 P CB 0.764 32.324 31.700 -0.234 0.000 1.038 172 K N 0.809 121.175 120.400 -0.058 0.000 2.535 172 K HA 0.407 4.727 4.320 0.000 0.000 0.253 172 K C -0.280 176.303 176.600 -0.028 0.000 0.953 172 K CA -0.172 56.092 56.287 -0.038 0.000 0.863 172 K CB 1.602 34.081 32.500 -0.036 0.000 1.111 172 K HN 0.318 nan 8.250 nan 0.000 0.431 173 Q N 1.327 121.117 119.800 -0.018 0.000 2.372 173 Q HA 0.745 5.086 4.340 0.000 0.000 0.273 173 Q C -1.533 174.460 176.000 -0.012 0.000 1.078 173 Q CA -1.122 54.673 55.803 -0.014 0.000 0.806 173 Q CB 3.112 31.852 28.738 0.003 0.000 1.332 173 Q HN 0.318 nan 8.270 nan 0.000 0.435 174 V N 0.585 120.485 119.914 -0.023 0.000 3.077 174 V HA 0.891 5.011 4.120 0.000 0.000 0.299 174 V C -1.954 174.112 176.094 -0.046 0.000 1.276 174 V CA -0.355 61.932 62.300 -0.022 0.000 0.993 174 V CB 2.276 34.087 31.823 -0.019 0.000 1.076 174 V HN 0.843 nan 8.190 nan 0.000 0.434 175 A N 5.138 127.926 122.820 -0.053 0.000 2.427 175 A HA 0.816 5.136 4.320 0.000 0.000 0.298 175 A C -1.497 175.980 177.584 -0.178 0.000 1.036 175 A CA -0.456 51.497 52.037 -0.140 0.000 0.701 175 A CB 1.633 20.521 19.000 -0.187 0.000 1.250 175 A HN 1.284 nan 8.150 nan 0.000 0.412 176 L N 3.813 124.920 121.223 -0.194 0.000 2.265 176 L HA 0.501 4.841 4.340 0.000 0.000 0.289 176 L C -0.720 175.988 176.870 -0.269 0.000 1.033 176 L CA -0.469 54.283 54.840 -0.146 0.000 0.814 176 L CB 0.526 42.555 42.059 -0.051 0.000 1.203 176 L HN 0.738 nan 8.230 nan 0.000 0.423 177 H N 4.662 123.699 119.070 -0.054 0.000 2.741 177 H HA 0.183 4.740 4.556 0.000 0.000 0.282 177 H C -0.486 174.726 175.328 -0.192 0.000 1.122 177 H CA -0.467 55.528 56.048 -0.088 0.000 1.293 177 H CB 0.414 30.143 29.762 -0.056 0.000 1.415 177 H HN 0.606 nan 8.280 nan 0.000 0.472 178 H N 3.954 122.766 119.070 -0.431 0.000 2.690 178 H HA -0.042 4.514 4.556 0.000 0.000 0.365 178 H C 1.358 176.361 175.328 -0.542 0.000 1.142 178 H CA 0.033 55.647 56.048 -0.723 0.000 1.417 178 H CB 0.884 29.683 29.762 -1.606 0.000 1.446 178 H HN 0.791 nan 8.280 nan 0.000 0.599 179 H N 2.162 120.782 119.070 -0.749 0.000 2.521 179 H HA -0.070 4.487 4.556 0.000 0.000 0.286 179 H C -0.090 175.139 175.328 -0.166 0.000 1.034 179 H CA 0.523 56.343 56.048 -0.381 0.000 1.278 179 H CB 0.274 29.820 29.762 -0.358 0.000 1.386 179 H HN 0.471 nan 8.280 nan 0.000 0.567 180 D N 1.114 121.464 120.400 -0.083 0.000 2.325 180 D HA -0.025 4.616 4.640 0.000 0.000 0.234 180 D C 0.142 176.467 176.300 0.042 0.000 1.122 180 D CA 0.035 54.084 54.000 0.082 0.000 0.850 180 D CB -0.560 40.358 40.800 0.195 0.000 0.921 180 D HN 0.495 nan 8.370 nan 0.000 0.513 181 N N 0.563 119.235 118.700 -0.046 0.000 2.816 181 N HA -0.121 4.619 4.740 0.000 0.000 0.247 181 N C -0.905 174.691 175.510 0.143 0.000 1.100 181 N CA -0.006 53.066 53.050 0.036 0.000 0.687 181 N CB -0.681 37.855 38.487 0.081 0.000 1.003 181 N HN 0.400 nan 8.380 nan 0.000 0.554 182 W N -0.635 120.713 121.300 0.080 0.000 3.031 182 W HA 0.671 5.332 4.660 0.000 0.000 0.337 182 W C -1.127 175.413 176.519 0.034 0.000 1.187 182 W CA -0.679 56.689 57.345 0.038 0.000 1.166 182 W CB 0.946 30.396 29.460 -0.016 0.000 1.437 182 W HN -0.177 nan 8.180 nan 0.000 0.551 183 T N 1.621 116.402 114.554 0.378 0.000 2.881 183 T HA 0.427 4.778 4.350 0.000 0.000 0.290 183 T C -0.917 173.878 174.700 0.159 0.000 1.000 183 T CA -0.446 61.736 62.100 0.135 0.000 0.978 183 T CB 2.314 71.168 68.868 -0.023 0.000 0.997 183 T HN 0.293 nan 8.240 nan 0.000 0.443 184 V N 2.677 122.641 119.914 0.083 0.000 2.370 184 V HA 0.786 4.906 4.120 0.000 0.000 0.283 184 V C 0.663 176.701 176.094 -0.093 0.000 1.023 184 V CA -0.524 61.785 62.300 0.016 0.000 0.857 184 V CB 1.469 33.340 31.823 0.079 0.000 0.985 184 V HN 1.033 nan 8.190 nan 0.000 0.443 185 G N 2.487 111.206 108.800 -0.134 0.000 2.473 185 G HA2 0.796 4.757 3.960 0.000 0.000 0.321 185 G HA3 0.796 4.757 3.960 0.000 0.000 0.321 185 G C -0.432 174.385 174.900 -0.139 0.000 1.200 185 G CA -0.581 44.433 45.100 -0.143 0.000 0.963 185 G HN 1.089 nan 8.290 nan 0.000 0.483 186 G N -0.290 108.447 108.800 -0.105 0.000 2.753 186 G HA2 0.639 4.599 3.960 0.000 0.000 0.297 186 G HA3 0.639 4.599 3.960 0.000 0.000 0.297 186 G C -0.649 174.210 174.900 -0.069 0.000 1.430 186 G CA -0.772 44.273 45.100 -0.092 0.000 1.040 186 G HN 0.968 nan 8.290 nan 0.000 0.530 187 M N 1.080 120.640 119.600 -0.068 0.000 2.530 187 M HA 0.928 5.408 4.480 0.000 0.000 0.307 187 M C -0.499 175.773 176.300 -0.047 0.000 1.161 187 M CA -0.983 54.288 55.300 -0.048 0.000 0.903 187 M CB 2.536 35.113 32.600 -0.039 0.000 1.711 187 M HN 0.986 nan 8.290 nan 0.000 0.451 188 A N 1.984 124.780 122.820 -0.040 0.000 2.569 188 A HA 0.984 5.304 4.320 0.000 0.000 0.290 188 A C -1.551 176.013 177.584 -0.034 0.000 1.136 188 A CA -0.827 51.188 52.037 -0.037 0.000 0.710 188 A CB 1.949 20.927 19.000 -0.037 0.000 1.303 188 A HN 0.962 nan 8.150 nan 0.000 0.413 189 K N -0.838 119.545 120.400 -0.029 0.000 2.466 189 K HA 0.893 5.213 4.320 0.000 0.000 0.260 189 K C -0.277 176.310 176.600 -0.021 0.000 1.011 189 K CA -0.190 56.081 56.287 -0.027 0.000 0.871 189 K CB 1.531 34.017 32.500 -0.024 0.000 1.404 189 K HN 2.394 nan 8.250 nan 0.000 0.450 190 G N -0.901 107.887 108.800 -0.020 0.000 3.088 190 G HA2 0.441 4.401 3.960 0.000 0.000 0.620 190 G HA3 0.441 4.401 3.960 0.000 0.000 0.620 190 G C -0.251 174.641 174.900 -0.014 0.000 1.375 190 G CA -0.204 44.888 45.100 -0.013 0.000 1.016 190 G HN 1.030 nan 8.290 nan 0.000 0.590 191 A N 0.845 123.659 122.820 -0.011 0.000 2.141 191 A HA 0.863 5.183 4.320 0.000 0.000 0.201 191 A C 1.248 178.829 177.584 -0.006 0.000 1.344 191 A CA 1.435 53.466 52.037 -0.010 0.000 0.971 191 A CB 0.567 19.559 19.000 -0.012 0.000 1.035 191 A HN 2.332 nan 8.150 nan 0.000 0.480 192 G N -2.253 106.545 108.800 -0.003 0.000 2.660 192 G HA2 0.491 4.451 3.960 0.000 0.000 0.294 192 G HA3 0.491 4.451 3.960 0.000 0.000 0.294 192 G C -0.010 174.892 174.900 0.002 0.000 1.369 192 G CA -0.350 44.749 45.100 -0.000 0.000 0.912 192 G HN 0.705 nan 8.290 nan 0.000 0.479 193 M N 0.079 119.682 119.600 0.004 0.000 2.573 193 M HA -0.164 4.316 4.480 0.000 0.000 0.184 193 M C -1.367 174.937 176.300 0.007 0.000 0.953 193 M CA 0.228 55.532 55.300 0.007 0.000 0.592 193 M CB -0.626 31.980 32.600 0.010 0.000 1.151 193 M HN 0.542 nan 8.290 nan 0.000 0.850 194 L N 2.754 123.980 121.223 0.004 0.000 2.490 194 L HA 0.758 5.098 4.340 0.000 0.000 0.256 194 L C -0.557 176.315 176.870 0.002 0.000 1.089 194 L CA 0.700 55.541 54.840 0.002 0.000 0.916 194 L CB 1.395 43.453 42.059 -0.002 0.000 1.188 194 L HN 0.372 nan 8.230 nan 0.000 0.476 195 A N 4.145 126.968 122.820 0.004 0.000 3.277 195 A HA 0.671 4.991 4.320 0.000 0.000 0.281 195 A C -2.520 175.068 177.584 0.006 0.000 1.179 195 A CA -0.660 51.379 52.037 0.004 0.000 0.879 195 A CB -0.515 18.488 19.000 0.005 0.000 1.374 195 A HN 0.508 nan 8.150 nan 0.000 0.590 196 P HA 0.270 nan 4.420 nan 0.000 0.264 196 P C -0.055 177.249 177.300 0.007 0.000 1.193 196 P CA 0.558 63.661 63.100 0.005 0.000 0.763 196 P CB 0.971 32.668 31.700 -0.005 0.000 0.810 197 S N 3.345 119.054 115.700 0.015 0.000 2.542 197 S HA 0.421 4.891 4.470 0.000 0.000 0.245 197 S C -0.852 173.763 174.600 0.025 0.000 1.325 197 S CA -0.610 57.600 58.200 0.017 0.000 1.176 197 S CB -0.422 62.789 63.200 0.019 0.000 1.045 197 S HN 0.147 nan 8.310 nan 0.000 0.481 198 L N 3.740 124.973 121.223 0.016 0.000 2.322 198 L HA 0.952 5.292 4.340 0.000 0.000 0.279 198 L C 0.325 177.213 176.870 0.029 0.000 1.036 198 L CA -0.008 54.843 54.840 0.019 0.000 0.807 198 L CB 1.263 43.312 42.059 -0.016 0.000 1.226 198 L HN 0.756 nan 8.230 nan 0.000 0.433 199 A N 0.000 122.857 122.820 0.062 0.000 2.254 199 A HA 0.000 4.320 4.320 0.000 0.000 0.244 199 A CA 0.000 52.079 52.037 0.071 0.000 0.836 199 A CB 0.000 19.036 19.000 0.060 0.000 0.831 199 A HN 0.000 nan 8.150 nan 0.000 0.486