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 3ae7_1_C DATA FIRST_RESID 6 DATA SEQUENCE TTAKEEMERF WNKNLGSNRP LSPHITIYRW SLPMAMSICH RGTGIALSAG DATA SEQUENCE VSLFGLSALL LPGNFESHLE LVKSLCLGPT LIYTAKFGIV FPLMYHTWNG DATA SEQUENCE IRHLIWDLGK GLTIPQLTQS GVVVLILTVL SSVGLAAM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.705 174.700 0.008 0.000 1.109 6 T CA 0.000 62.105 62.100 0.009 0.000 1.349 6 T CB 0.000 68.873 68.868 0.009 0.000 0.612 7 T N 1.110 115.671 114.554 0.011 0.000 2.844 7 T HA 0.819 5.168 4.350 -0.000 0.000 0.274 7 T C 1.761 176.466 174.700 0.008 0.000 0.991 7 T CA -0.030 62.075 62.100 0.009 0.000 0.983 7 T CB 0.844 69.718 68.868 0.011 0.000 1.310 7 T HN 0.902 nan 8.240 nan 0.000 0.596 8 A N 0.753 123.577 122.820 0.006 0.000 1.872 8 A HA 0.033 4.352 4.320 -0.000 0.000 0.214 8 A C 2.209 179.799 177.584 0.010 0.000 1.187 8 A CA 1.568 53.607 52.037 0.003 0.000 0.614 8 A CB -0.867 18.133 19.000 -0.000 0.000 0.826 8 A HN 0.945 nan 8.150 nan 0.000 0.442 9 K N -0.434 119.977 120.400 0.020 0.000 2.305 9 K HA 0.099 4.419 4.320 -0.000 0.000 0.199 9 K C 1.369 177.999 176.600 0.051 0.000 1.047 9 K CA 1.074 57.382 56.287 0.035 0.000 0.976 9 K CB -0.093 32.428 32.500 0.035 0.000 0.765 9 K HN 0.470 nan 8.250 nan 0.000 0.474 10 E N 1.503 121.728 120.200 0.040 0.000 2.204 10 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 10 E C 1.564 178.196 176.600 0.055 0.000 0.989 10 E CA 1.008 57.436 56.400 0.047 0.000 0.824 10 E CB 0.127 29.847 29.700 0.033 0.000 0.756 10 E HN 0.451 nan 8.360 nan 0.000 0.477 11 E N 0.165 120.390 120.200 0.042 0.000 2.107 11 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 11 E C 1.986 178.625 176.600 0.065 0.000 0.982 11 E CA 0.801 57.225 56.400 0.040 0.000 0.809 11 E CB 0.023 29.729 29.700 0.010 0.000 0.756 11 E HN 0.259 nan 8.360 nan 0.000 0.459 12 M N 0.497 120.136 119.600 0.065 0.000 2.175 12 M HA -0.141 4.339 4.480 -0.000 0.000 0.264 12 M C 2.090 178.552 176.300 0.269 0.000 1.063 12 M CA 1.085 56.453 55.300 0.114 0.000 1.119 12 M CB 0.059 32.730 32.600 0.118 0.000 1.377 12 M HN -0.022 nan 8.290 nan 0.000 0.415 13 E N 0.449 120.775 120.200 0.210 0.000 2.077 13 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 13 E C 1.979 178.699 176.600 0.200 0.000 0.989 13 E CA 1.299 57.831 56.400 0.220 0.000 0.800 13 E CB -0.169 29.610 29.700 0.131 0.000 0.746 13 E HN 0.502 nan 8.360 nan 0.000 0.452 14 R N -0.504 120.079 120.500 0.137 0.000 2.276 14 R HA -0.022 4.318 4.340 -0.000 0.000 0.203 14 R C 2.073 178.416 176.300 0.072 0.000 1.017 14 R CA 0.263 56.417 56.100 0.090 0.000 1.010 14 R CB -0.186 30.149 30.300 0.058 0.000 0.900 14 R HN 0.113 nan 8.270 nan 0.000 0.469 15 F N -0.418 119.482 119.950 -0.083 0.000 2.128 15 F HA -0.153 4.373 4.527 -0.001 0.000 0.295 15 F C 1.255 176.897 175.800 -0.264 0.000 1.100 15 F CA 1.365 59.216 58.000 -0.248 0.000 1.260 15 F CB -0.113 38.626 39.000 -0.435 0.000 1.009 15 F HN -0.050 nan 8.300 nan 0.000 0.476 16 W N 0.689 122.026 121.300 0.063 0.000 2.518 16 W HA 0.033 4.693 4.660 -0.000 0.000 0.273 16 W C 2.002 178.473 176.519 -0.079 0.000 1.247 16 W CA 0.935 58.254 57.345 -0.044 0.000 1.288 16 W CB -0.766 28.751 29.460 0.096 0.000 1.107 16 W HN -0.020 nan 8.180 nan 0.000 0.586 17 N N 0.157 118.949 118.700 0.152 0.000 2.512 17 N HA -0.100 4.639 4.740 -0.000 0.000 0.183 17 N C 1.653 177.165 175.510 0.003 0.000 1.073 17 N CA 0.714 53.810 53.050 0.077 0.000 0.911 17 N CB -0.014 38.517 38.487 0.074 0.000 0.964 17 N HN 0.149 nan 8.380 nan 0.000 0.447 18 K N 0.457 120.817 120.400 -0.068 0.000 2.172 18 K HA 0.118 4.438 4.320 -0.000 0.000 0.203 18 K C 1.318 177.835 176.600 -0.139 0.000 1.040 18 K CA 0.353 56.577 56.287 -0.104 0.000 0.974 18 K CB 0.307 32.728 32.500 -0.131 0.000 0.857 18 K HN 0.023 nan 8.250 nan 0.000 0.464 19 N N 1.306 119.853 118.700 -0.254 0.000 2.188 19 N HA -0.112 4.627 4.740 -0.000 0.000 0.184 19 N C 1.864 177.318 175.510 -0.094 0.000 1.018 19 N CA 1.035 53.939 53.050 -0.244 0.000 0.858 19 N CB -0.058 38.141 38.487 -0.480 0.000 0.989 19 N HN 0.199 nan 8.380 nan 0.000 0.426 20 L N -0.023 121.188 121.223 -0.021 0.000 2.291 20 L HA 0.035 4.374 4.340 -0.000 0.000 0.214 20 L C 1.987 178.864 176.870 0.012 0.000 1.120 20 L CA 0.706 55.568 54.840 0.036 0.000 0.799 20 L CB -0.293 41.822 42.059 0.093 0.000 0.925 20 L HN 0.146 nan 8.230 nan 0.000 0.446 21 G N -1.014 107.783 108.800 -0.005 0.000 3.233 21 G HA2 0.075 4.035 3.960 -0.000 0.000 0.227 21 G HA3 0.075 4.035 3.960 -0.000 0.000 0.227 21 G C 0.574 175.464 174.900 -0.016 0.000 1.175 21 G CA 0.481 45.577 45.100 -0.006 0.000 0.781 21 G HN 0.391 nan 8.290 nan 0.000 0.542 22 S N -0.103 115.581 115.700 -0.026 0.000 2.795 22 S HA 0.402 4.872 4.470 -0.000 0.000 0.308 22 S C 0.372 174.961 174.600 -0.019 0.000 1.098 22 S CA -0.582 57.601 58.200 -0.028 0.000 0.934 22 S CB 1.327 64.499 63.200 -0.047 0.000 1.300 22 S HN 0.136 nan 8.310 nan 0.000 0.566 23 N N -0.307 118.382 118.700 -0.018 0.000 2.401 23 N HA 0.166 4.906 4.740 -0.000 0.000 0.264 23 N C -0.685 174.819 175.510 -0.010 0.000 1.238 23 N CA -0.492 52.553 53.050 -0.010 0.000 0.889 23 N CB -0.057 38.427 38.487 -0.006 0.000 1.196 23 N HN 0.424 nan 8.380 nan 0.000 0.511 24 R N 1.705 122.193 120.500 -0.020 0.000 2.438 24 R HA 0.308 4.648 4.340 -0.000 0.000 0.287 24 R C -1.834 174.464 176.300 -0.003 0.000 1.077 24 R CA -0.935 55.153 56.100 -0.020 0.000 1.034 24 R CB 0.410 30.683 30.300 -0.044 0.000 0.993 24 R HN 0.276 nan 8.270 nan 0.000 0.459 25 P HA 0.195 nan 4.420 nan 0.000 0.282 25 P C -0.788 176.534 177.300 0.036 0.000 1.259 25 P CA -0.551 62.563 63.100 0.022 0.000 0.826 25 P CB 0.861 32.572 31.700 0.019 0.000 1.064 26 L N 1.444 122.703 121.223 0.061 0.000 2.290 26 L HA 0.175 4.515 4.340 -0.000 0.000 0.284 26 L C 0.999 177.926 176.870 0.094 0.000 1.078 26 L CA -0.445 54.452 54.840 0.095 0.000 0.815 26 L CB 0.745 42.891 42.059 0.145 0.000 1.162 26 L HN 0.495 nan 8.230 nan 0.000 0.435 27 S N 4.378 120.135 115.700 0.094 0.000 2.549 27 S HA 0.238 4.708 4.470 -0.000 0.000 0.286 27 S C -2.153 172.509 174.600 0.105 0.000 1.314 27 S CA -1.317 56.931 58.200 0.080 0.000 1.062 27 S CB 0.033 63.277 63.200 0.072 0.000 0.865 27 S HN 0.397 nan 8.310 nan 0.000 0.498 28 P HA 0.086 nan 4.420 nan 0.000 0.266 28 P C 0.345 177.618 177.300 -0.045 0.000 1.195 28 P CA -0.006 63.031 63.100 -0.105 0.000 0.768 28 P CB 0.355 32.008 31.700 -0.079 0.000 0.838 29 H N 2.784 121.857 119.070 0.005 0.000 2.143 29 H HA 0.069 4.624 4.556 -0.001 0.000 0.238 29 H C 1.530 176.828 175.328 -0.049 0.000 0.914 29 H CA 0.088 56.123 56.048 -0.022 0.000 1.154 29 H CB -0.204 29.532 29.762 -0.043 0.000 1.359 29 H HN 0.276 nan 8.280 nan 0.000 0.493 30 I N 1.642 122.162 120.570 -0.083 0.000 3.059 30 I HA 0.066 4.235 4.170 -0.000 0.000 0.270 30 I C 1.166 177.206 176.117 -0.128 0.000 1.238 30 I CA 0.872 62.115 61.300 -0.094 0.000 1.478 30 I CB -1.064 36.934 38.000 -0.003 0.000 1.097 30 I HN 0.034 nan 8.210 nan 0.000 0.455 31 T N 2.654 117.132 114.554 -0.128 0.000 2.985 31 T HA 0.097 4.447 4.350 -0.000 0.000 0.266 31 T C 1.807 176.493 174.700 -0.022 0.000 1.076 31 T CA 1.825 63.891 62.100 -0.056 0.000 1.135 31 T CB -0.114 68.707 68.868 -0.079 0.000 0.890 31 T HN 0.622 nan 8.240 nan 0.000 0.480 32 I N -3.796 116.754 120.570 -0.033 0.000 4.244 32 I HA 0.414 4.583 4.170 -0.000 0.000 0.318 32 I C 0.452 176.555 176.117 -0.023 0.000 1.282 32 I CA -0.797 60.498 61.300 -0.008 0.000 1.276 32 I CB -0.338 37.666 38.000 0.006 0.000 1.183 32 I HN -0.091 nan 8.210 nan 0.000 0.431 33 Y N 3.498 123.696 120.300 -0.170 0.000 2.425 33 Y HA 0.337 4.887 4.550 -0.001 0.000 0.331 33 Y C 0.957 176.675 175.900 -0.303 0.000 1.157 33 Y CA -0.198 57.785 58.100 -0.195 0.000 1.372 33 Y CB 0.480 38.824 38.460 -0.193 0.000 1.253 33 Y HN 0.101 nan 8.280 nan 0.000 0.536 34 R N 4.725 124.961 120.500 -0.440 0.000 2.438 34 R HA 0.071 4.410 4.340 -0.000 0.000 0.287 34 R C -1.390 174.857 176.300 -0.088 0.000 1.077 34 R CA -0.419 55.552 56.100 -0.214 0.000 1.034 34 R CB 0.391 30.583 30.300 -0.181 0.000 0.993 34 R HN 0.688 nan 8.270 nan 0.000 0.459 35 W N 3.324 124.662 121.300 0.063 0.000 2.356 35 W HA 0.175 4.835 4.660 -0.000 0.000 0.311 35 W C 0.206 176.771 176.519 0.077 0.000 1.328 35 W CA -0.273 57.129 57.345 0.095 0.000 1.251 35 W CB 0.763 30.269 29.460 0.077 0.000 1.280 35 W HN 0.445 nan 8.180 nan 0.000 0.524 36 S N 2.612 118.480 115.700 0.280 0.000 2.536 36 S HA 0.393 4.862 4.470 -0.000 0.000 0.298 36 S C 0.220 174.936 174.600 0.193 0.000 1.083 36 S CA -0.930 57.387 58.200 0.194 0.000 0.995 36 S CB 1.903 65.189 63.200 0.142 0.000 1.058 36 S HN 0.501 nan 8.310 nan 0.000 0.488 37 L N 2.084 123.401 121.223 0.157 0.000 2.012 37 L HA 0.131 4.471 4.340 -0.000 0.000 0.210 37 L C -1.139 175.830 176.870 0.164 0.000 1.073 37 L CA 1.926 56.860 54.840 0.156 0.000 0.748 37 L CB -1.442 40.694 42.059 0.128 0.000 0.891 37 L HN 0.555 nan 8.230 nan 0.000 0.431 38 P HA -0.167 nan 4.420 nan 0.000 0.220 38 P C 1.900 179.279 177.300 0.133 0.000 1.148 38 P CA 1.345 64.522 63.100 0.130 0.000 0.803 38 P CB -0.184 31.555 31.700 0.063 0.000 0.782 39 M N -0.920 118.760 119.600 0.134 0.000 2.287 39 M HA 0.055 4.534 4.480 -0.000 0.000 0.266 39 M C 1.791 178.204 176.300 0.189 0.000 1.079 39 M CA 1.429 56.810 55.300 0.136 0.000 1.146 39 M CB -0.605 32.069 32.600 0.123 0.000 1.374 39 M HN -0.112 nan 8.290 nan 0.000 0.435 40 A N 0.253 123.209 122.820 0.226 0.000 2.014 40 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 40 A C 1.990 179.727 177.584 0.255 0.000 1.163 40 A CA 1.095 53.285 52.037 0.255 0.000 0.652 40 A CB -0.546 18.608 19.000 0.257 0.000 0.808 40 A HN 0.574 nan 8.150 nan 0.000 0.449 41 M N -1.026 118.737 119.600 0.272 0.000 2.394 41 M HA -0.058 4.422 4.480 -0.000 0.000 0.264 41 M C 2.332 178.866 176.300 0.389 0.000 1.073 41 M CA 1.193 56.710 55.300 0.363 0.000 1.111 41 M CB -0.082 32.717 32.600 0.330 0.000 1.401 41 M HN 0.489 nan 8.290 nan 0.000 0.448 42 S N 0.891 116.777 115.700 0.310 0.000 2.387 42 S HA -0.019 4.451 4.470 -0.000 0.000 0.226 42 S C 1.662 176.437 174.600 0.292 0.000 1.026 42 S CA 0.839 59.223 58.200 0.306 0.000 0.972 42 S CB -0.135 63.199 63.200 0.223 0.000 0.814 42 S HN 0.405 nan 8.310 nan 0.000 0.477 43 I N 0.801 121.521 120.570 0.251 0.000 2.252 43 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 43 I C 2.336 178.588 176.117 0.226 0.000 1.102 43 I CA 0.713 62.141 61.300 0.215 0.000 1.385 43 I CB -0.527 37.593 38.000 0.200 0.000 1.064 43 I HN 0.373 nan 8.210 nan 0.000 0.414 44 C N -0.203 119.253 119.300 0.260 0.000 2.432 44 C HA -0.149 4.311 4.460 -0.000 0.000 0.280 44 C C 2.764 177.985 174.990 0.384 0.000 1.353 44 C CA 0.728 59.876 59.018 0.217 0.000 1.766 44 C CB -1.442 26.340 27.740 0.069 0.000 1.924 44 C HN 0.520 nan 8.230 nan 0.000 0.509 45 H N 0.693 120.009 119.070 0.410 0.000 2.389 45 H HA -0.027 4.529 4.556 -0.000 0.000 0.299 45 H C 2.543 178.048 175.328 0.296 0.000 1.081 45 H CA 1.429 57.708 56.048 0.385 0.000 1.345 45 H CB 0.034 29.939 29.762 0.239 0.000 1.393 45 H HN 0.240 nan 8.280 nan 0.000 0.520 46 R N -0.641 120.033 120.500 0.290 0.000 2.073 46 R HA -0.011 4.328 4.340 -0.000 0.000 0.229 46 R C 2.545 178.901 176.300 0.092 0.000 1.120 46 R CA 0.921 57.119 56.100 0.163 0.000 0.967 46 R CB -0.714 29.674 30.300 0.146 0.000 0.862 46 R HN 0.465 nan 8.270 nan 0.000 0.436 47 G N 0.817 109.682 108.800 0.108 0.000 2.440 47 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.218 47 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.218 47 G C 1.564 176.478 174.900 0.022 0.000 1.154 47 G CA 1.706 46.843 45.100 0.062 0.000 0.767 47 G HN 0.461 nan 8.290 nan 0.000 0.552 48 T N -0.955 113.620 114.554 0.034 0.000 2.770 48 T HA 0.095 4.445 4.350 -0.000 0.000 0.263 48 T C 2.488 177.078 174.700 -0.183 0.000 1.039 48 T CA 1.541 63.624 62.100 -0.029 0.000 1.142 48 T CB -0.827 68.090 68.868 0.082 0.000 0.868 48 T HN 0.258 nan 8.240 nan 0.000 0.435 49 G N 1.903 110.558 108.800 -0.242 0.000 2.491 49 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.218 49 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.218 49 G C 1.563 176.335 174.900 -0.215 0.000 1.180 49 G CA 1.065 45.920 45.100 -0.408 0.000 0.774 49 G HN 0.570 nan 8.290 nan 0.000 0.562 50 I N 1.325 121.837 120.570 -0.096 0.000 2.202 50 I HA -0.115 4.054 4.170 -0.000 0.000 0.242 50 I C 3.274 179.354 176.117 -0.061 0.000 1.091 50 I CA 1.019 62.285 61.300 -0.057 0.000 1.368 50 I CB -0.221 37.770 38.000 -0.015 0.000 1.058 50 I HN 0.242 nan 8.210 nan 0.000 0.410 51 A N 0.395 123.180 122.820 -0.058 0.000 1.930 51 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 51 A C 2.219 179.762 177.584 -0.068 0.000 1.175 51 A CA 1.326 53.335 52.037 -0.046 0.000 0.627 51 A CB -0.641 18.341 19.000 -0.029 0.000 0.815 51 A HN 0.357 nan 8.150 nan 0.000 0.443 52 L N -0.679 120.472 121.223 -0.119 0.000 2.156 52 L HA 0.002 4.341 4.340 -0.000 0.000 0.208 52 L C 2.591 179.384 176.870 -0.128 0.000 1.095 52 L CA 2.115 56.870 54.840 -0.143 0.000 0.770 52 L CB -0.440 41.479 42.059 -0.233 0.000 0.914 52 L HN 0.333 nan 8.230 nan 0.000 0.439 53 S N -1.175 114.448 115.700 -0.128 0.000 2.428 53 S HA -0.036 4.434 4.470 -0.000 0.000 0.230 53 S C 2.085 176.655 174.600 -0.050 0.000 1.014 53 S CA 0.872 59.018 58.200 -0.090 0.000 0.957 53 S CB -0.176 62.973 63.200 -0.085 0.000 0.784 53 S HN 0.549 nan 8.310 nan 0.000 0.499 54 A N 0.652 123.447 122.820 -0.042 0.000 2.014 54 A HA 0.222 4.542 4.320 -0.000 0.000 0.218 54 A C 2.209 179.792 177.584 -0.001 0.000 1.163 54 A CA 1.432 53.459 52.037 -0.017 0.000 0.652 54 A CB -1.285 17.706 19.000 -0.013 0.000 0.808 54 A HN 0.583 nan 8.150 nan 0.000 0.449 55 G N -0.460 108.332 108.800 -0.012 0.000 2.402 55 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.216 55 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.216 55 G C 1.457 176.380 174.900 0.038 0.000 1.162 55 G CA 1.220 46.325 45.100 0.009 0.000 0.777 55 G HN 0.297 nan 8.290 nan 0.000 0.539 56 V N 1.157 121.070 119.914 -0.003 0.000 2.427 56 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 56 V C 3.078 179.215 176.094 0.072 0.000 1.051 56 V CA 2.088 64.396 62.300 0.014 0.000 1.048 56 V CB -0.456 31.341 31.823 -0.044 0.000 0.666 56 V HN 0.337 nan 8.190 nan 0.000 0.456 57 S N 0.219 115.941 115.700 0.036 0.000 2.382 57 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 57 S C 1.863 176.491 174.600 0.046 0.000 1.027 57 S CA 1.315 59.535 58.200 0.033 0.000 0.991 57 S CB -0.333 62.873 63.200 0.011 0.000 0.823 57 S HN 0.355 nan 8.310 nan 0.000 0.469 58 L N 0.086 121.344 121.223 0.058 0.000 2.141 58 L HA 0.108 4.447 4.340 -0.000 0.000 0.209 58 L C 1.867 178.780 176.870 0.072 0.000 1.094 58 L CA 1.287 56.159 54.840 0.054 0.000 0.763 58 L CB -0.666 41.425 42.059 0.054 0.000 0.908 58 L HN 0.263 nan 8.230 nan 0.000 0.437 59 F N -0.321 119.613 119.950 -0.027 0.000 2.206 59 F HA -0.026 4.500 4.527 -0.000 0.000 0.298 59 F C 2.199 177.975 175.800 -0.039 0.000 1.090 59 F CA 1.398 59.379 58.000 -0.031 0.000 1.323 59 F CB -0.422 38.556 39.000 -0.037 0.000 1.028 59 F HN 0.065 nan 8.300 nan 0.000 0.492 60 G N -0.031 108.845 108.800 0.127 0.000 2.394 60 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.214 60 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.214 60 G C 1.500 176.382 174.900 -0.030 0.000 1.176 60 G CA 0.746 45.872 45.100 0.043 0.000 0.786 60 G HN 0.268 nan 8.290 nan 0.000 0.533 61 L N 1.888 123.099 121.223 -0.021 0.000 2.093 61 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 61 L C 3.255 180.089 176.870 -0.059 0.000 1.085 61 L CA 2.035 56.857 54.840 -0.031 0.000 0.755 61 L CB -0.464 41.586 42.059 -0.014 0.000 0.904 61 L HN 0.400 nan 8.230 nan 0.000 0.435 62 S N -1.070 114.573 115.700 -0.095 0.000 2.387 62 S HA -0.089 4.381 4.470 -0.000 0.000 0.226 62 S C 2.100 176.595 174.600 -0.174 0.000 1.026 62 S CA 0.684 58.806 58.200 -0.130 0.000 0.972 62 S CB -0.633 62.467 63.200 -0.166 0.000 0.814 62 S HN 0.296 nan 8.310 nan 0.000 0.477 63 A N 1.041 123.723 122.820 -0.231 0.000 2.067 63 A HA 0.310 4.630 4.320 -0.000 0.000 0.219 63 A C 2.181 179.702 177.584 -0.106 0.000 1.158 63 A CA 0.855 52.763 52.037 -0.215 0.000 0.661 63 A CB -0.535 18.302 19.000 -0.271 0.000 0.801 63 A HN 0.546 nan 8.150 nan 0.000 0.452 64 L N -1.459 119.718 121.223 -0.077 0.000 2.253 64 L HA 0.138 4.478 4.340 -0.000 0.000 0.205 64 L C 2.213 179.066 176.870 -0.030 0.000 1.078 64 L CA 0.541 55.356 54.840 -0.042 0.000 0.805 64 L CB 0.007 42.048 42.059 -0.031 0.000 0.963 64 L HN 0.369 nan 8.230 nan 0.000 0.459 65 L N -0.818 120.385 121.223 -0.033 0.000 2.200 65 L HA 0.045 4.385 4.340 -0.000 0.000 0.200 65 L C 0.579 177.443 176.870 -0.010 0.000 1.072 65 L CA 0.097 54.926 54.840 -0.018 0.000 0.787 65 L CB 0.071 42.120 42.059 -0.017 0.000 0.957 65 L HN 0.043 nan 8.230 nan 0.000 0.459 66 L N 1.975 123.190 121.223 -0.013 0.000 2.367 66 L HA 0.192 4.532 4.340 -0.000 0.000 0.275 66 L C -1.835 175.061 176.870 0.044 0.000 1.129 66 L CA -1.732 53.119 54.840 0.018 0.000 0.839 66 L CB 0.219 42.295 42.059 0.029 0.000 1.133 66 L HN -0.030 nan 8.230 nan 0.000 0.453 67 P HA 0.352 nan 4.420 nan 0.000 0.274 67 P C -0.174 177.198 177.300 0.121 0.000 1.256 67 P CA -0.030 63.106 63.100 0.060 0.000 0.795 67 P CB 1.051 32.768 31.700 0.029 0.000 1.038 68 G N 0.762 109.617 108.800 0.092 0.000 2.719 68 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 68 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 68 G C -0.460 174.557 174.900 0.195 0.000 1.201 68 G CA -0.613 44.546 45.100 0.097 0.000 0.768 68 G HN 0.964 nan 8.290 nan 0.000 0.629 69 N N 0.315 119.103 118.700 0.147 0.000 2.379 69 N HA 0.465 5.205 4.740 -0.000 0.000 0.260 69 N C 1.216 176.905 175.510 0.299 0.000 1.254 69 N CA -0.317 52.841 53.050 0.179 0.000 0.958 69 N CB 0.775 39.333 38.487 0.119 0.000 1.208 69 N HN 0.614 nan 8.380 nan 0.000 0.532 70 F N 0.262 120.270 119.950 0.096 0.000 2.186 70 F HA -0.017 4.510 4.527 -0.000 0.000 0.299 70 F C 2.002 177.871 175.800 0.115 0.000 1.090 70 F CA 1.344 59.395 58.000 0.084 0.000 1.307 70 F CB -0.015 39.006 39.000 0.034 0.000 1.019 70 F HN 0.590 nan 8.300 nan 0.000 0.489 71 E N -0.391 119.867 120.200 0.097 0.000 2.150 71 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 71 E C 2.328 178.889 176.600 -0.066 0.000 0.985 71 E CA 1.388 57.784 56.400 -0.007 0.000 0.814 71 E CB -0.260 29.478 29.700 0.062 0.000 0.752 71 E HN 0.505 nan 8.360 nan 0.000 0.466 72 S N -0.003 115.674 115.700 -0.038 0.000 2.406 72 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 72 S C 1.647 176.141 174.600 -0.176 0.000 1.020 72 S CA 0.825 58.966 58.200 -0.099 0.000 0.965 72 S CB -0.337 62.799 63.200 -0.107 0.000 0.798 72 S HN 0.303 nan 8.310 nan 0.000 0.488 73 H N 1.172 120.139 119.070 -0.172 0.000 2.462 73 H HA 0.289 4.844 4.556 -0.000 0.000 0.292 73 H C 1.849 177.030 175.328 -0.245 0.000 1.049 73 H CA 1.346 57.276 56.048 -0.197 0.000 1.334 73 H CB -0.202 29.431 29.762 -0.215 0.000 1.404 73 H HN 0.283 nan 8.280 nan 0.000 0.544 74 L N 0.226 121.309 121.223 -0.232 0.000 2.156 74 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 74 L C 1.978 178.781 176.870 -0.111 0.000 1.095 74 L CA 0.898 55.608 54.840 -0.217 0.000 0.770 74 L CB -0.065 41.832 42.059 -0.269 0.000 0.914 74 L HN 0.306 nan 8.230 nan 0.000 0.439 75 E N -0.098 120.042 120.200 -0.100 0.000 2.274 75 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 75 E C 2.101 178.662 176.600 -0.065 0.000 0.996 75 E CA 0.745 57.103 56.400 -0.069 0.000 0.840 75 E CB 0.004 29.665 29.700 -0.065 0.000 0.772 75 E HN 0.313 nan 8.360 nan 0.000 0.491 76 L N 0.415 121.590 121.223 -0.080 0.000 2.217 76 L HA -0.092 4.248 4.340 -0.000 0.000 0.211 76 L C 2.101 178.949 176.870 -0.036 0.000 1.107 76 L CA 0.810 55.610 54.840 -0.067 0.000 0.783 76 L CB 0.030 42.034 42.059 -0.091 0.000 0.919 76 L HN -0.121 nan 8.230 nan 0.000 0.442 77 V N -0.910 118.985 119.914 -0.032 0.000 2.548 77 V HA -0.210 3.910 4.120 -0.000 0.000 0.249 77 V C 2.197 178.285 176.094 -0.010 0.000 1.055 77 V CA 1.398 63.690 62.300 -0.014 0.000 1.065 77 V CB -0.719 31.097 31.823 -0.011 0.000 0.681 77 V HN 0.400 nan 8.190 nan 0.000 0.462 78 K N 0.455 120.844 120.400 -0.018 0.000 2.574 78 K HA -0.017 4.303 4.320 -0.000 0.000 0.193 78 K C 2.073 178.667 176.600 -0.011 0.000 1.035 78 K CA 0.877 57.157 56.287 -0.012 0.000 0.982 78 K CB -0.146 32.345 32.500 -0.016 0.000 0.795 78 K HN 0.381 nan 8.250 nan 0.000 0.491 79 S N 1.162 116.854 115.700 -0.014 0.000 2.481 79 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 79 S C 1.517 176.114 174.600 -0.006 0.000 0.996 79 S CA 0.569 58.762 58.200 -0.012 0.000 0.942 79 S CB 0.026 63.216 63.200 -0.017 0.000 0.768 79 S HN 0.278 nan 8.310 nan 0.000 0.520 80 L N 0.611 121.834 121.223 -0.001 0.000 2.591 80 L HA 0.150 4.490 4.340 -0.000 0.000 0.228 80 L C 0.194 177.067 176.870 0.005 0.000 1.133 80 L CA 0.138 54.980 54.840 0.003 0.000 0.880 80 L CB -0.173 41.891 42.059 0.008 0.000 1.033 80 L HN 0.363 nan 8.230 nan 0.000 0.450 81 C N -0.651 118.651 119.300 0.003 0.000 4.475 81 C HA -0.192 4.267 4.460 -0.000 0.000 0.280 81 C C 0.933 175.929 174.990 0.009 0.000 1.338 81 C CA -0.172 58.849 59.018 0.004 0.000 1.893 81 C CB -2.980 24.761 27.740 0.003 0.000 1.299 81 C HN 0.566 nan 8.230 nan 0.000 0.767 82 L N -1.478 119.752 121.223 0.013 0.000 3.592 82 L HA -0.192 4.147 4.340 -0.000 0.000 0.633 82 L C 0.988 177.872 176.870 0.023 0.000 1.071 82 L CA 0.801 55.653 54.840 0.020 0.000 1.090 82 L CB -1.263 40.808 42.059 0.020 0.000 1.328 82 L HN 0.789 nan 8.230 nan 0.000 0.786 83 G N 2.250 111.066 108.800 0.026 0.000 2.360 83 G HA2 0.433 4.393 3.960 -0.000 0.000 0.279 83 G HA3 0.433 4.393 3.960 -0.000 0.000 0.279 83 G C -1.283 173.639 174.900 0.038 0.000 1.189 83 G CA -0.896 44.220 45.100 0.026 0.000 0.941 83 G HN 0.357 nan 8.290 nan 0.000 0.445 84 P HA -0.124 nan 4.420 nan 0.000 0.215 84 P C 1.980 179.309 177.300 0.048 0.000 1.157 84 P CA 1.546 64.665 63.100 0.032 0.000 0.874 84 P CB 0.246 31.950 31.700 0.007 0.000 0.790 85 T N -1.128 113.444 114.554 0.030 0.000 3.014 85 T HA -0.009 4.341 4.350 -0.000 0.000 0.263 85 T C 1.646 176.407 174.700 0.103 0.000 1.078 85 T CA 0.446 62.570 62.100 0.040 0.000 1.135 85 T CB -0.652 68.213 68.868 -0.004 0.000 0.895 85 T HN -0.033 nan 8.240 nan 0.000 0.480 86 L N 0.546 121.814 121.223 0.074 0.000 2.131 86 L HA 0.305 4.645 4.340 -0.000 0.000 0.206 86 L C 1.974 178.896 176.870 0.086 0.000 1.087 86 L CA 1.096 55.977 54.840 0.069 0.000 0.767 86 L CB -0.348 41.736 42.059 0.042 0.000 0.917 86 L HN 0.112 nan 8.230 nan 0.000 0.441 87 I N -1.772 118.855 120.570 0.096 0.000 2.761 87 I HA -0.221 3.949 4.170 -0.000 0.000 0.261 87 I C 2.100 178.296 176.117 0.132 0.000 1.198 87 I CA 0.871 62.228 61.300 0.095 0.000 1.482 87 I CB -0.213 37.835 38.000 0.080 0.000 1.100 87 I HN 0.398 nan 8.210 nan 0.000 0.445 88 Y N 0.559 120.883 120.300 0.039 0.000 2.242 88 Y HA -0.240 4.309 4.550 -0.000 0.000 0.291 88 Y C 2.326 178.276 175.900 0.083 0.000 1.137 88 Y CA 2.184 60.315 58.100 0.052 0.000 1.181 88 Y CB -0.407 38.062 38.460 0.015 0.000 0.989 88 Y HN 0.133 nan 8.280 nan 0.000 0.527 89 T N 0.407 114.998 114.554 0.062 0.000 2.904 89 T HA -0.059 4.290 4.350 -0.000 0.000 0.267 89 T C 2.073 176.801 174.700 0.046 0.000 1.059 89 T CA 0.962 63.066 62.100 0.007 0.000 1.137 89 T CB -0.537 68.358 68.868 0.046 0.000 0.879 89 T HN 0.470 nan 8.240 nan 0.000 0.467 90 A N 1.682 124.530 122.820 0.046 0.000 1.898 90 A HA -0.014 4.305 4.320 -0.000 0.000 0.216 90 A C 2.242 179.848 177.584 0.036 0.000 1.181 90 A CA 1.459 53.523 52.037 0.045 0.000 0.620 90 A CB -0.398 18.631 19.000 0.048 0.000 0.819 90 A HN 0.406 nan 8.150 nan 0.000 0.442 91 K N -1.914 118.500 120.400 0.023 0.000 2.243 91 K HA 0.018 4.337 4.320 -0.000 0.000 0.201 91 K C 1.604 178.201 176.600 -0.005 0.000 1.051 91 K CA 0.694 56.987 56.287 0.010 0.000 0.970 91 K CB -0.192 32.319 32.500 0.018 0.000 0.755 91 K HN 0.421 nan 8.250 nan 0.000 0.465 92 F N 0.620 120.449 119.950 -0.201 0.000 2.186 92 F HA -0.001 4.525 4.527 -0.001 0.000 0.299 92 F C 1.707 177.474 175.800 -0.055 0.000 1.090 92 F CA 1.644 59.526 58.000 -0.198 0.000 1.307 92 F CB -0.331 38.447 39.000 -0.370 0.000 1.019 92 F HN 0.006 nan 8.300 nan 0.000 0.489 93 G N 0.064 108.875 108.800 0.019 0.000 2.776 93 G HA2 -0.032 3.927 3.960 -0.000 0.000 0.209 93 G HA3 -0.032 3.927 3.960 -0.000 0.000 0.209 93 G C 1.252 176.135 174.900 -0.029 0.000 1.145 93 G CA 0.692 45.783 45.100 -0.016 0.000 0.791 93 G HN 0.359 nan 8.290 nan 0.000 0.530 94 I N 0.459 120.998 120.570 -0.051 0.000 3.565 94 I HA 0.036 4.205 4.170 -0.000 0.000 0.287 94 I C 2.701 178.773 176.117 -0.074 0.000 1.193 94 I CA 0.680 61.952 61.300 -0.047 0.000 1.402 94 I CB -0.514 37.467 38.000 -0.031 0.000 1.284 94 I HN 0.110 nan 8.210 nan 0.000 0.454 95 V N -1.618 118.234 119.914 -0.104 0.000 2.871 95 V HA -0.118 4.002 4.120 -0.000 0.000 0.256 95 V C 2.414 178.430 176.094 -0.130 0.000 1.082 95 V CA 0.950 63.184 62.300 -0.111 0.000 1.105 95 V CB -1.237 30.533 31.823 -0.089 0.000 0.713 95 V HN 0.190 nan 8.190 nan 0.000 0.473 96 F N 2.790 122.515 119.950 -0.376 0.000 2.113 96 F HA 0.096 4.623 4.527 -0.001 0.000 0.297 96 F C -0.093 175.629 175.800 -0.130 0.000 1.103 96 F CA 1.804 59.588 58.000 -0.361 0.000 1.248 96 F CB -1.222 37.411 39.000 -0.612 0.000 0.999 96 F HN 0.262 nan 8.300 nan 0.000 0.475 97 P HA -0.130 nan 4.420 nan 0.000 0.222 97 P C 2.120 179.390 177.300 -0.050 0.000 1.153 97 P CA 0.948 64.022 63.100 -0.043 0.000 0.798 97 P CB -0.086 31.610 31.700 -0.008 0.000 0.796 98 L N -1.202 119.971 121.223 -0.083 0.000 2.023 98 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 98 L C 1.825 178.629 176.870 -0.110 0.000 1.073 98 L CA 2.101 56.882 54.840 -0.098 0.000 0.745 98 L CB -0.947 41.043 42.059 -0.116 0.000 0.900 98 L HN 0.004 nan 8.230 nan 0.000 0.435 99 M N -1.367 118.153 119.600 -0.133 0.000 2.319 99 M HA -0.181 4.298 4.480 -0.000 0.000 0.265 99 M C 2.150 178.397 176.300 -0.088 0.000 1.068 99 M CA 1.047 56.242 55.300 -0.176 0.000 1.118 99 M CB -1.133 31.425 32.600 -0.069 0.000 1.395 99 M HN 0.293 nan 8.290 nan 0.000 0.435 100 Y N 0.148 120.331 120.300 -0.194 0.000 2.163 100 Y HA -0.274 4.276 4.550 -0.001 0.000 0.288 100 Y C 2.577 178.458 175.900 -0.032 0.000 1.136 100 Y CA 2.303 60.323 58.100 -0.133 0.000 1.147 100 Y CB -0.562 37.718 38.460 -0.300 0.000 0.987 100 Y HN 0.342 nan 8.280 nan 0.000 0.509 101 H N -0.738 118.258 119.070 -0.125 0.000 2.495 101 H HA -0.048 4.508 4.556 -0.000 0.000 0.287 101 H C 1.904 177.100 175.328 -0.220 0.000 1.033 101 H CA 1.928 57.828 56.048 -0.248 0.000 1.307 101 H CB -0.010 29.601 29.762 -0.252 0.000 1.401 101 H HN 0.358 nan 8.280 nan 0.000 0.555 102 T N -0.938 113.486 114.554 -0.216 0.000 2.732 102 T HA -0.155 4.195 4.350 -0.000 0.000 0.261 102 T C 1.581 176.064 174.700 -0.361 0.000 1.040 102 T CA 1.497 63.379 62.100 -0.363 0.000 1.145 102 T CB -0.489 68.033 68.868 -0.577 0.000 0.866 102 T HN 0.496 nan 8.240 nan 0.000 0.427 103 W N 1.799 122.991 121.300 -0.180 0.000 2.381 103 W HA 0.051 4.711 4.660 -0.001 0.000 0.301 103 W C 2.526 178.888 176.519 -0.262 0.000 1.205 103 W CA 0.255 57.482 57.345 -0.198 0.000 1.285 103 W CB -0.348 29.005 29.460 -0.179 0.000 1.133 103 W HN 0.277 nan 8.180 nan 0.000 0.521 104 N N 0.242 118.867 118.700 -0.126 0.000 2.331 104 N HA -0.100 4.639 4.740 -0.000 0.000 0.180 104 N C 1.979 177.411 175.510 -0.129 0.000 1.019 104 N CA 1.022 53.945 53.050 -0.212 0.000 0.881 104 N CB -0.362 37.943 38.487 -0.303 0.000 0.972 104 N HN 0.170 nan 8.380 nan 0.000 0.435 105 G N 1.139 109.892 108.800 -0.077 0.000 2.408 105 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 105 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 105 G C 1.520 176.347 174.900 -0.122 0.000 1.150 105 G CA 0.302 45.347 45.100 -0.091 0.000 0.776 105 G HN 0.252 nan 8.290 nan 0.000 0.542 106 I N -0.113 120.378 120.570 -0.132 0.000 2.252 106 I HA -0.085 4.085 4.170 -0.000 0.000 0.245 106 I C 2.779 178.755 176.117 -0.236 0.000 1.102 106 I CA 0.919 62.145 61.300 -0.124 0.000 1.385 106 I CB -0.202 37.777 38.000 -0.035 0.000 1.064 106 I HN 0.077 nan 8.210 nan 0.000 0.414 107 R N 0.192 120.468 120.500 -0.373 0.000 2.096 107 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 107 R C 2.293 177.879 176.300 -1.191 0.000 1.127 107 R CA 1.666 57.304 56.100 -0.770 0.000 0.968 107 R CB -0.223 29.562 30.300 -0.857 0.000 0.861 107 R HN 0.401 nan 8.270 nan 0.000 0.440 108 H N -0.465 118.130 119.070 -0.791 0.000 2.389 108 H HA -0.035 4.521 4.556 -0.000 0.000 0.299 108 H C 1.830 177.058 175.328 -0.168 0.000 1.081 108 H CA 1.662 57.462 56.048 -0.414 0.000 1.345 108 H CB 0.117 29.721 29.762 -0.264 0.000 1.393 108 H HN 0.137 nan 8.280 nan 0.000 0.520 109 L N -0.272 120.905 121.223 -0.078 0.000 2.156 109 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 109 L C 1.867 178.711 176.870 -0.043 0.000 1.095 109 L CA 0.783 55.602 54.840 -0.035 0.000 0.770 109 L CB -0.170 41.861 42.059 -0.048 0.000 0.914 109 L HN 0.318 nan 8.230 nan 0.000 0.439 110 I N -1.610 118.877 120.570 -0.138 0.000 2.315 110 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 110 I C 2.177 178.318 176.117 0.041 0.000 1.117 110 I CA 1.042 62.284 61.300 -0.096 0.000 1.404 110 I CB -0.347 37.542 38.000 -0.185 0.000 1.071 110 I HN 0.360 nan 8.210 nan 0.000 0.419 111 W N 1.345 122.614 121.300 -0.051 0.000 2.374 111 W HA -0.144 4.516 4.660 -0.000 0.000 0.288 111 W C 2.237 178.741 176.519 -0.025 0.000 1.218 111 W CA 0.645 57.956 57.345 -0.055 0.000 1.245 111 W CB -1.141 28.258 29.460 -0.102 0.000 1.126 111 W HN 0.223 nan 8.180 nan 0.000 0.545 112 D N -0.090 120.433 120.400 0.205 0.000 2.178 112 D HA -0.106 4.533 4.640 -0.000 0.000 0.202 112 D C 2.173 178.521 176.300 0.081 0.000 0.974 112 D CA 1.036 55.110 54.000 0.123 0.000 0.841 112 D CB -0.383 40.471 40.800 0.091 0.000 0.953 112 D HN 0.109 nan 8.370 nan 0.000 0.478 113 L N -0.494 120.772 121.223 0.072 0.000 2.291 113 L HA 0.099 4.439 4.340 -0.000 0.000 0.214 113 L C 1.872 178.775 176.870 0.056 0.000 1.120 113 L CA 1.260 56.130 54.840 0.050 0.000 0.799 113 L CB -0.153 41.926 42.059 0.033 0.000 0.925 113 L HN 0.228 nan 8.230 nan 0.000 0.446 114 G N -1.476 107.375 108.800 0.085 0.000 2.179 114 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.220 114 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.220 114 G C 0.495 175.444 174.900 0.081 0.000 0.990 114 G CA -0.250 44.894 45.100 0.073 0.000 0.646 114 G HN 0.280 nan 8.290 nan 0.000 0.517 115 K N 0.563 121.022 120.400 0.098 0.000 2.249 115 K HA 0.481 4.801 4.320 -0.000 0.000 0.280 115 K C 1.147 177.838 176.600 0.152 0.000 1.033 115 K CA 0.378 56.719 56.287 0.089 0.000 0.946 115 K CB 1.007 33.541 32.500 0.056 0.000 1.005 115 K HN 1.328 nan 8.250 nan 0.000 0.469 116 G N 2.898 111.765 108.800 0.111 0.000 2.351 116 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.297 116 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.297 116 G C 0.174 175.169 174.900 0.159 0.000 1.054 116 G CA -0.229 44.951 45.100 0.133 0.000 1.123 116 G HN 0.637 nan 8.290 nan 0.000 0.512 117 L N 0.347 121.593 121.223 0.039 0.000 2.693 117 L HA 0.203 4.543 4.340 -0.000 0.000 0.235 117 L C 1.848 178.658 176.870 -0.100 0.000 1.127 117 L CA 0.591 55.370 54.840 -0.101 0.000 0.914 117 L CB 0.159 42.142 42.059 -0.128 0.000 1.193 117 L HN 0.579 nan 8.230 nan 0.000 0.502 118 T N -3.041 111.492 114.554 -0.035 0.000 2.899 118 T HA 0.164 4.513 4.350 -0.000 0.000 0.295 118 T C 1.641 176.325 174.700 -0.027 0.000 1.033 118 T CA -0.709 61.372 62.100 -0.031 0.000 1.084 118 T CB 1.554 70.416 68.868 -0.009 0.000 0.979 118 T HN -0.158 nan 8.240 nan 0.000 0.532 119 I N 2.042 122.596 120.570 -0.027 0.000 2.151 119 I HA -0.058 4.112 4.170 -0.000 0.000 0.243 119 I C -0.499 175.621 176.117 0.006 0.000 1.080 119 I CA 0.931 62.221 61.300 -0.016 0.000 1.339 119 I CB -2.595 35.398 38.000 -0.013 0.000 1.039 119 I HN 0.562 nan 8.210 nan 0.000 0.409 120 P HA -0.143 nan 4.420 nan 0.000 0.217 120 P C 1.666 178.984 177.300 0.030 0.000 1.150 120 P CA 1.308 64.419 63.100 0.019 0.000 0.832 120 P CB -0.092 31.616 31.700 0.014 0.000 0.787 121 Q N -1.375 118.446 119.800 0.035 0.000 2.297 121 Q HA -0.048 4.292 4.340 -0.000 0.000 0.204 121 Q C 1.669 177.726 176.000 0.096 0.000 0.962 121 Q CA 0.621 56.457 55.803 0.056 0.000 0.879 121 Q CB -0.427 28.346 28.738 0.059 0.000 0.947 121 Q HN 0.184 nan 8.270 nan 0.000 0.462 122 L N -0.221 121.054 121.223 0.088 0.000 2.072 122 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 122 L C 2.193 179.136 176.870 0.122 0.000 1.079 122 L CA 1.823 56.742 54.840 0.132 0.000 0.752 122 L CB -0.816 41.265 42.059 0.037 0.000 0.906 122 L HN 0.156 nan 8.230 nan 0.000 0.436 123 T N -1.854 112.747 114.554 0.078 0.000 2.896 123 T HA -0.140 4.210 4.350 -0.000 0.000 0.263 123 T C 1.848 176.582 174.700 0.057 0.000 1.050 123 T CA 0.820 62.962 62.100 0.069 0.000 1.140 123 T CB -0.059 68.841 68.868 0.053 0.000 0.877 123 T HN 0.330 nan 8.240 nan 0.000 0.457 124 Q N 1.244 121.073 119.800 0.048 0.000 2.020 124 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 124 Q C 2.759 178.771 176.000 0.020 0.000 0.982 124 Q CA 1.782 57.603 55.803 0.030 0.000 0.838 124 Q CB -0.220 28.533 28.738 0.024 0.000 0.899 124 Q HN 0.659 nan 8.270 nan 0.000 0.423 125 S N -0.526 115.195 115.700 0.034 0.000 2.453 125 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 125 S C 1.925 176.522 174.600 -0.005 0.000 1.005 125 S CA 0.770 58.971 58.200 0.002 0.000 0.949 125 S CB -0.253 62.952 63.200 0.008 0.000 0.774 125 S HN 0.427 nan 8.310 nan 0.000 0.510 126 G N 1.600 110.429 108.800 0.049 0.000 2.402 126 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.216 126 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.216 126 G C 1.383 176.311 174.900 0.047 0.000 1.162 126 G CA 0.916 46.054 45.100 0.064 0.000 0.777 126 G HN 0.472 nan 8.290 nan 0.000 0.539 127 V N 0.544 120.480 119.914 0.038 0.000 2.427 127 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 127 V C 2.986 179.073 176.094 -0.011 0.000 1.051 127 V CA 1.130 63.447 62.300 0.029 0.000 1.048 127 V CB -0.178 31.661 31.823 0.027 0.000 0.666 127 V HN 0.225 nan 8.190 nan 0.000 0.456 128 V N -0.133 119.756 119.914 -0.042 0.000 2.287 128 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 128 V C 2.436 178.435 176.094 -0.158 0.000 1.053 128 V CA 2.107 64.345 62.300 -0.103 0.000 1.027 128 V CB -0.424 31.333 31.823 -0.110 0.000 0.646 128 V HN 0.416 nan 8.190 nan 0.000 0.447 129 V N -0.732 119.111 119.914 -0.118 0.000 2.358 129 V HA -0.213 3.906 4.120 -0.000 0.000 0.246 129 V C 2.313 178.380 176.094 -0.045 0.000 1.047 129 V CA 1.905 64.135 62.300 -0.116 0.000 1.035 129 V CB -0.465 31.300 31.823 -0.096 0.000 0.658 129 V HN 0.471 nan 8.190 nan 0.000 0.452 130 L N -0.544 120.698 121.223 0.031 0.000 2.083 130 L HA -0.122 4.217 4.340 -0.000 0.000 0.209 130 L C 2.162 179.080 176.870 0.079 0.000 1.083 130 L CA 1.854 56.766 54.840 0.119 0.000 0.752 130 L CB -0.370 41.773 42.059 0.140 0.000 0.899 130 L HN 0.160 nan 8.230 nan 0.000 0.433 131 I N -1.126 119.448 120.570 0.007 0.000 2.333 131 I HA -0.225 3.945 4.170 -0.000 0.000 0.246 131 I C 2.426 178.506 176.117 -0.063 0.000 1.106 131 I CA 1.172 62.468 61.300 -0.007 0.000 1.411 131 I CB -0.988 36.993 38.000 -0.032 0.000 1.082 131 I HN 0.247 nan 8.210 nan 0.000 0.420 132 L N 0.340 121.431 121.223 -0.220 0.000 2.127 132 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 132 L C 2.521 179.288 176.870 -0.172 0.000 1.089 132 L CA 1.309 55.878 54.840 -0.451 0.000 0.757 132 L CB -0.682 40.678 42.059 -1.166 0.000 0.899 132 L HN 0.255 nan 8.230 nan 0.000 0.434 133 T N -0.789 113.778 114.554 0.022 0.000 2.708 133 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 133 T C 1.953 176.759 174.700 0.178 0.000 1.037 133 T CA 1.589 63.797 62.100 0.179 0.000 1.146 133 T CB -0.234 68.705 68.868 0.118 0.000 0.865 133 T HN 0.092 nan 8.240 nan 0.000 0.435 134 V N 1.463 121.502 119.914 0.209 0.000 2.343 134 V HA -0.118 4.002 4.120 -0.000 0.000 0.247 134 V C 2.486 178.737 176.094 0.262 0.000 1.051 134 V CA 1.510 63.995 62.300 0.308 0.000 1.036 134 V CB -0.748 31.231 31.823 0.260 0.000 0.654 134 V HN 0.409 nan 8.190 nan 0.000 0.451 135 L N 0.849 122.171 121.223 0.165 0.000 2.056 135 L HA -0.124 4.215 4.340 -0.000 0.000 0.207 135 L C 2.662 179.642 176.870 0.183 0.000 1.078 135 L CA 1.803 56.728 54.840 0.142 0.000 0.749 135 L CB -0.653 41.441 42.059 0.058 0.000 0.901 135 L HN 0.534 nan 8.230 nan 0.000 0.433 136 S N -2.014 113.822 115.700 0.227 0.000 2.436 136 S HA -0.061 4.409 4.470 -0.000 0.000 0.228 136 S C 2.006 176.725 174.600 0.199 0.000 1.014 136 S CA 0.896 59.257 58.200 0.267 0.000 0.950 136 S CB -0.090 63.400 63.200 0.483 0.000 0.784 136 S HN 0.269 nan 8.310 nan 0.000 0.504 137 S N 1.398 117.222 115.700 0.207 0.000 2.377 137 S HA 0.076 4.546 4.470 -0.000 0.000 0.223 137 S C 1.912 176.693 174.600 0.303 0.000 1.030 137 S CA 1.018 59.306 58.200 0.147 0.000 0.970 137 S CB -0.377 62.884 63.200 0.101 0.000 0.830 137 S HN 0.416 nan 8.310 nan 0.000 0.473 138 V N 1.679 121.844 119.914 0.418 0.000 2.407 138 V HA -0.028 4.091 4.120 -0.000 0.000 0.245 138 V C 2.600 178.871 176.094 0.295 0.000 1.041 138 V CA 1.753 64.304 62.300 0.418 0.000 1.040 138 V CB -1.373 30.659 31.823 0.348 0.000 0.671 138 V HN 0.561 nan 8.190 nan 0.000 0.455 139 G N -0.211 108.723 108.800 0.223 0.000 2.418 139 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 139 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 139 G C 1.534 176.526 174.900 0.153 0.000 1.158 139 G CA 0.747 45.949 45.100 0.170 0.000 0.771 139 G HN 0.475 nan 8.290 nan 0.000 0.545 140 L N 0.632 121.940 121.223 0.142 0.000 2.492 140 L HA 0.248 4.588 4.340 -0.000 0.000 0.223 140 L C 3.036 179.971 176.870 0.108 0.000 1.132 140 L CA 0.485 55.387 54.840 0.104 0.000 0.850 140 L CB 0.086 42.186 42.059 0.068 0.000 0.966 140 L HN 0.279 nan 8.230 nan 0.000 0.454 141 A N -0.017 122.892 122.820 0.148 0.000 2.016 141 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 141 A C 1.663 179.387 177.584 0.233 0.000 1.162 141 A CA 0.981 53.096 52.037 0.131 0.000 0.662 141 A CB -0.268 18.752 19.000 0.034 0.000 0.812 141 A HN 0.258 nan 8.150 nan 0.000 0.450 142 A N -0.115 122.863 122.820 0.262 0.000 3.245 142 A HA 0.698 5.018 4.320 -0.000 0.000 0.282 142 A C 0.138 177.804 177.584 0.138 0.000 1.417 142 A CA -0.259 51.914 52.037 0.226 0.000 1.149 142 A CB -0.521 18.603 19.000 0.206 0.000 1.155 142 A HN 0.441 nan 8.150 nan 0.000 0.602 143 M N 0.000 119.672 119.600 0.120 0.000 2.572 143 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 143 M CA 0.000 55.351 55.300 0.085 0.000 0.988 143 M CB 0.000 32.644 32.600 0.073 0.000 1.302 143 M HN 0.000 nan 8.290 nan 0.000 0.411