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 3ae5_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 0.000 174.706 174.700 0.011 0.000 1.109 6 T CA 0.000 62.107 62.100 0.012 0.000 1.349 6 T CB 0.000 68.876 68.868 0.014 0.000 0.612 7 T N 1.687 116.249 114.554 0.014 0.000 2.810 7 T HA 0.737 5.087 4.350 -0.000 0.000 0.277 7 T C 1.870 176.578 174.700 0.013 0.000 0.973 7 T CA -0.055 62.052 62.100 0.012 0.000 0.949 7 T CB 0.695 69.571 68.868 0.014 0.000 1.075 7 T HN 0.933 nan 8.240 nan 0.000 0.537 8 A N 0.697 123.524 122.820 0.011 0.000 1.841 8 A HA 0.006 4.326 4.320 -0.000 0.000 0.214 8 A C 2.188 179.783 177.584 0.019 0.000 1.195 8 A CA 1.082 53.124 52.037 0.009 0.000 0.611 8 A CB -0.784 18.218 19.000 0.004 0.000 0.835 8 A HN 0.848 nan 8.150 nan 0.000 0.443 9 K N -0.429 119.987 120.400 0.027 0.000 2.525 9 K HA -0.004 4.315 4.320 -0.000 0.000 0.192 9 K C 1.642 178.277 176.600 0.059 0.000 1.029 9 K CA 0.749 57.062 56.287 0.044 0.000 1.029 9 K CB 0.131 32.654 32.500 0.039 0.000 0.814 9 K HN 0.683 nan 8.250 nan 0.000 0.503 10 E N 1.558 121.786 120.200 0.047 0.000 2.170 10 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 10 E C 1.242 177.880 176.600 0.064 0.000 0.981 10 E CA 0.614 57.046 56.400 0.053 0.000 0.830 10 E CB 0.338 30.060 29.700 0.037 0.000 0.775 10 E HN 0.274 nan 8.360 nan 0.000 0.470 11 E N -0.009 120.222 120.200 0.052 0.000 2.208 11 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 11 E C 2.011 178.659 176.600 0.080 0.000 0.988 11 E CA 0.832 57.262 56.400 0.051 0.000 0.828 11 E CB 0.043 29.755 29.700 0.021 0.000 0.763 11 E HN 0.382 nan 8.360 nan 0.000 0.478 12 M N 0.404 120.062 119.600 0.096 0.000 2.200 12 M HA -0.113 4.366 4.480 -0.000 0.000 0.265 12 M C 2.109 178.609 176.300 0.334 0.000 1.066 12 M CA 1.049 56.451 55.300 0.170 0.000 1.127 12 M CB -0.043 32.662 32.600 0.175 0.000 1.379 12 M HN -0.028 nan 8.290 nan 0.000 0.420 13 E N 0.427 120.777 120.200 0.249 0.000 2.085 13 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 13 E C 2.053 178.787 176.600 0.224 0.000 0.994 13 E CA 1.172 57.721 56.400 0.248 0.000 0.801 13 E CB -0.242 29.544 29.700 0.142 0.000 0.743 13 E HN 0.437 nan 8.360 nan 0.000 0.453 14 R N -0.265 120.329 120.500 0.157 0.000 2.115 14 R HA -0.109 4.231 4.340 -0.000 0.000 0.226 14 R C 2.300 178.650 176.300 0.083 0.000 1.100 14 R CA 0.644 56.806 56.100 0.102 0.000 0.980 14 R CB -0.259 30.084 30.300 0.071 0.000 0.875 14 R HN 0.109 nan 8.270 nan 0.000 0.445 15 F N -0.143 119.760 119.950 -0.078 0.000 2.102 15 F HA -0.210 4.316 4.527 -0.001 0.000 0.298 15 F C 1.260 176.889 175.800 -0.286 0.000 1.105 15 F CA 1.700 59.544 58.000 -0.260 0.000 1.239 15 F CB -0.354 38.369 39.000 -0.461 0.000 0.991 15 F HN 0.014 nan 8.300 nan 0.000 0.474 16 W N 0.600 121.902 121.300 0.003 0.000 2.443 16 W HA 0.036 4.696 4.660 0.000 0.000 0.296 16 W C 2.095 178.548 176.519 -0.109 0.000 1.202 16 W CA 1.136 58.420 57.345 -0.101 0.000 1.312 16 W CB -1.012 28.488 29.460 0.067 0.000 1.120 16 W HN -0.071 nan 8.180 nan 0.000 0.536 17 N N 0.450 119.247 118.700 0.161 0.000 2.609 17 N HA -0.116 4.623 4.740 -0.000 0.000 0.190 17 N C 1.575 177.086 175.510 0.002 0.000 1.157 17 N CA 0.728 53.825 53.050 0.078 0.000 0.918 17 N CB -0.059 38.476 38.487 0.081 0.000 0.978 17 N HN 0.229 nan 8.380 nan 0.000 0.448 18 K N 0.327 120.686 120.400 -0.069 0.000 2.240 18 K HA 0.121 4.441 4.320 -0.000 0.000 0.202 18 K C 1.289 177.801 176.600 -0.148 0.000 1.053 18 K CA 0.319 56.541 56.287 -0.107 0.000 0.973 18 K CB 0.338 32.759 32.500 -0.132 0.000 0.924 18 K HN -0.056 nan 8.250 nan 0.000 0.477 19 N N 1.255 119.794 118.700 -0.268 0.000 2.171 19 N HA -0.048 4.691 4.740 -0.000 0.000 0.184 19 N C 1.872 177.317 175.510 -0.109 0.000 1.021 19 N CA 0.993 53.882 53.050 -0.267 0.000 0.854 19 N CB -0.125 38.037 38.487 -0.541 0.000 0.994 19 N HN 0.160 nan 8.380 nan 0.000 0.426 20 L N -0.100 121.105 121.223 -0.030 0.000 2.083 20 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 20 L C 1.490 178.368 176.870 0.013 0.000 1.083 20 L CA 1.023 55.888 54.840 0.041 0.000 0.752 20 L CB -0.485 41.637 42.059 0.104 0.000 0.899 20 L HN 0.157 nan 8.230 nan 0.000 0.433 21 G N -0.440 108.359 108.800 -0.002 0.000 3.882 21 G HA2 0.316 4.276 3.960 -0.000 0.000 0.283 21 G HA3 0.316 4.276 3.960 -0.000 0.000 0.283 21 G C 0.056 174.945 174.900 -0.018 0.000 1.283 21 G CA 0.316 45.414 45.100 -0.005 0.000 1.402 21 G HN 0.339 nan 8.290 nan 0.000 0.618 22 S N -0.857 114.828 115.700 -0.023 0.000 2.776 22 S HA 0.372 4.842 4.470 -0.000 0.000 0.292 22 S C 0.226 174.814 174.600 -0.021 0.000 1.187 22 S CA -0.875 57.307 58.200 -0.029 0.000 0.834 22 S CB 1.290 64.460 63.200 -0.050 0.000 1.199 22 S HN 0.154 nan 8.310 nan 0.000 0.514 23 N N -0.112 118.575 118.700 -0.021 0.000 2.279 23 N HA 0.125 4.865 4.740 -0.000 0.000 0.226 23 N C -0.478 175.022 175.510 -0.017 0.000 1.126 23 N CA -0.418 52.624 53.050 -0.014 0.000 0.846 23 N CB -0.045 38.436 38.487 -0.011 0.000 1.050 23 N HN 0.412 nan 8.380 nan 0.000 0.502 24 R N 2.094 122.578 120.500 -0.026 0.000 2.298 24 R HA 0.292 4.632 4.340 -0.000 0.000 0.310 24 R C -1.948 174.343 176.300 -0.014 0.000 1.068 24 R CA -1.030 55.053 56.100 -0.028 0.000 0.957 24 R CB 0.433 30.702 30.300 -0.052 0.000 1.003 24 R HN 0.223 nan 8.270 nan 0.000 0.454 25 P HA 0.196 nan 4.420 nan 0.000 0.286 25 P C -0.647 176.657 177.300 0.007 0.000 1.261 25 P CA -0.617 62.484 63.100 0.001 0.000 0.821 25 P CB 0.941 32.638 31.700 -0.005 0.000 1.013 26 L N 1.843 123.081 121.223 0.024 0.000 2.410 26 L HA 0.109 4.449 4.340 -0.000 0.000 0.273 26 L C 1.061 177.924 176.870 -0.012 0.000 1.144 26 L CA -0.205 54.660 54.840 0.041 0.000 0.863 26 L CB 0.428 42.551 42.059 0.107 0.000 1.140 26 L HN 0.535 nan 8.230 nan 0.000 0.463 27 S N 4.867 120.565 115.700 -0.005 0.000 2.560 27 S HA 0.198 4.668 4.470 -0.000 0.000 0.284 27 S C -2.225 172.293 174.600 -0.138 0.000 1.327 27 S CA -1.342 56.835 58.200 -0.039 0.000 1.055 27 S CB 0.118 63.318 63.200 0.001 0.000 0.868 27 S HN 0.406 nan 8.310 nan 0.000 0.506 28 P HA 0.054 nan 4.420 nan 0.000 0.262 28 P C 0.524 177.699 177.300 -0.210 0.000 1.199 28 P CA 0.137 63.067 63.100 -0.283 0.000 0.763 28 P CB 0.246 31.872 31.700 -0.124 0.000 0.790 29 H N 5.048 124.128 119.070 0.016 0.000 2.396 29 H HA 0.077 4.632 4.556 -0.000 0.000 0.330 29 H C 1.718 177.044 175.328 -0.004 0.000 1.271 29 H CA 0.125 56.164 56.048 -0.014 0.000 1.927 29 H CB -0.421 29.313 29.762 -0.047 0.000 1.537 29 H HN 0.272 nan 8.280 nan 0.000 0.627 30 I N 1.077 121.804 120.570 0.262 0.000 2.830 30 I HA -0.054 4.116 4.170 -0.000 0.000 0.263 30 I C 1.428 177.596 176.117 0.085 0.000 1.230 30 I CA 0.999 62.353 61.300 0.090 0.000 1.480 30 I CB -1.279 36.729 38.000 0.012 0.000 1.095 30 I HN 0.113 nan 8.210 nan 0.000 0.455 31 T N 3.257 117.865 114.554 0.090 0.000 2.822 31 T HA -0.093 4.257 4.350 -0.000 0.000 0.270 31 T C 1.625 176.366 174.700 0.069 0.000 1.064 31 T CA 2.370 64.506 62.100 0.059 0.000 1.131 31 T CB -0.333 68.527 68.868 -0.013 0.000 0.858 31 T HN 0.701 nan 8.240 nan 0.000 0.483 32 I N -4.510 116.102 120.570 0.070 0.000 4.670 32 I HA 0.420 4.590 4.170 -0.000 0.000 0.339 32 I C 0.119 176.280 176.117 0.075 0.000 1.310 32 I CA -1.244 60.098 61.300 0.071 0.000 1.288 32 I CB -0.288 37.739 38.000 0.044 0.000 1.427 32 I HN -0.090 nan 8.210 nan 0.000 0.494 33 Y N 4.346 124.619 120.300 -0.045 0.000 2.511 33 Y HA 0.333 4.882 4.550 -0.001 0.000 0.332 33 Y C 1.272 177.106 175.900 -0.110 0.000 1.177 33 Y CA -0.506 57.549 58.100 -0.074 0.000 1.422 33 Y CB 0.545 38.946 38.460 -0.099 0.000 1.271 33 Y HN 0.322 nan 8.280 nan 0.000 0.550 34 R N 5.053 125.237 120.500 -0.526 0.000 2.538 34 R HA -0.024 4.316 4.340 -0.000 0.000 0.282 34 R C -1.299 174.943 176.300 -0.097 0.000 1.009 34 R CA -0.139 55.806 56.100 -0.257 0.000 1.063 34 R CB 0.203 30.316 30.300 -0.312 0.000 0.945 34 R HN 0.661 nan 8.270 nan 0.000 0.414 35 W N 3.635 124.942 121.300 0.011 0.000 2.238 35 W HA 0.211 4.871 4.660 -0.000 0.000 0.321 35 W C 0.104 176.653 176.519 0.050 0.000 1.293 35 W CA 0.228 57.611 57.345 0.065 0.000 1.204 35 W CB 1.057 30.551 29.460 0.056 0.000 1.167 35 W HN 0.758 nan 8.180 nan 0.000 0.553 36 S N 2.419 118.292 115.700 0.289 0.000 2.569 36 S HA 0.364 4.834 4.470 -0.000 0.000 0.280 36 S C -0.033 174.695 174.600 0.213 0.000 1.111 36 S CA -0.959 57.360 58.200 0.199 0.000 0.887 36 S CB 1.713 64.994 63.200 0.135 0.000 1.095 36 S HN 0.500 nan 8.310 nan 0.000 0.476 37 L N 1.843 123.166 121.223 0.166 0.000 2.017 37 L HA 0.134 4.474 4.340 -0.000 0.000 0.208 37 L C -0.846 176.125 176.870 0.169 0.000 1.073 37 L CA 1.880 56.819 54.840 0.165 0.000 0.745 37 L CB -1.309 40.828 42.059 0.130 0.000 0.894 37 L HN 0.628 nan 8.230 nan 0.000 0.432 38 P HA -0.213 nan 4.420 nan 0.000 0.218 38 P C 1.955 179.336 177.300 0.135 0.000 1.149 38 P CA 1.752 64.923 63.100 0.118 0.000 0.817 38 P CB -0.156 31.570 31.700 0.044 0.000 0.785 39 M N -0.665 119.016 119.600 0.136 0.000 2.160 39 M HA -0.018 4.461 4.480 -0.000 0.000 0.264 39 M C 2.179 178.589 176.300 0.184 0.000 1.073 39 M CA 1.661 57.038 55.300 0.127 0.000 1.142 39 M CB -0.416 32.238 32.600 0.090 0.000 1.358 39 M HN -0.104 nan 8.290 nan 0.000 0.422 40 A N 0.183 123.152 122.820 0.249 0.000 1.933 40 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 40 A C 1.986 179.734 177.584 0.273 0.000 1.175 40 A CA 1.453 53.674 52.037 0.305 0.000 0.628 40 A CB -0.616 18.591 19.000 0.345 0.000 0.814 40 A HN 0.551 nan 8.150 nan 0.000 0.444 41 M N -1.204 118.564 119.600 0.280 0.000 2.394 41 M HA -0.058 4.422 4.480 -0.000 0.000 0.264 41 M C 2.312 178.853 176.300 0.402 0.000 1.073 41 M CA 1.219 56.739 55.300 0.367 0.000 1.111 41 M CB -0.091 32.712 32.600 0.338 0.000 1.401 41 M HN 0.481 nan 8.290 nan 0.000 0.448 42 S N 0.571 116.459 115.700 0.313 0.000 2.406 42 S HA 0.066 4.536 4.470 -0.000 0.000 0.224 42 S C 1.670 176.442 174.600 0.286 0.000 1.030 42 S CA 0.428 58.814 58.200 0.311 0.000 0.958 42 S CB -0.008 63.331 63.200 0.233 0.000 0.811 42 S HN 0.331 nan 8.310 nan 0.000 0.489 43 I N 0.942 121.656 120.570 0.240 0.000 2.179 43 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 43 I C 2.410 178.665 176.117 0.230 0.000 1.088 43 I CA 0.951 62.375 61.300 0.206 0.000 1.357 43 I CB -0.476 37.642 38.000 0.197 0.000 1.051 43 I HN 0.379 nan 8.210 nan 0.000 0.409 44 C N -0.357 119.101 119.300 0.263 0.000 2.425 44 C HA -0.230 4.230 4.460 -0.000 0.000 0.277 44 C C 2.802 178.023 174.990 0.385 0.000 1.280 44 C CA 1.235 60.394 59.018 0.235 0.000 1.744 44 C CB -1.407 26.389 27.740 0.093 0.000 1.989 44 C HN 0.530 nan 8.230 nan 0.000 0.491 45 H N 0.397 119.715 119.070 0.414 0.000 2.421 45 H HA -0.060 4.496 4.556 -0.000 0.000 0.298 45 H C 2.544 178.042 175.328 0.284 0.000 1.087 45 H CA 1.438 57.699 56.048 0.354 0.000 1.330 45 H CB 0.021 29.887 29.762 0.172 0.000 1.388 45 H HN 0.262 nan 8.280 nan 0.000 0.526 46 R N -0.592 120.092 120.500 0.305 0.000 2.062 46 R HA -0.038 4.301 4.340 -0.000 0.000 0.229 46 R C 2.592 178.961 176.300 0.115 0.000 1.128 46 R CA 1.035 57.247 56.100 0.187 0.000 0.960 46 R CB -0.890 29.500 30.300 0.150 0.000 0.855 46 R HN 0.480 nan 8.270 nan 0.000 0.432 47 G N 0.797 109.669 108.800 0.121 0.000 2.440 47 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.218 47 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.218 47 G C 1.562 176.483 174.900 0.035 0.000 1.154 47 G CA 1.727 46.872 45.100 0.074 0.000 0.767 47 G HN 0.477 nan 8.290 nan 0.000 0.552 48 T N -0.824 113.764 114.554 0.056 0.000 2.777 48 T HA 0.052 4.402 4.350 -0.000 0.000 0.266 48 T C 2.465 177.036 174.700 -0.214 0.000 1.040 48 T CA 1.622 63.710 62.100 -0.019 0.000 1.141 48 T CB -0.808 68.124 68.868 0.107 0.000 0.868 48 T HN 0.269 nan 8.240 nan 0.000 0.444 49 G N 1.860 110.510 108.800 -0.250 0.000 2.459 49 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.217 49 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.217 49 G C 1.559 176.344 174.900 -0.192 0.000 1.183 49 G CA 0.994 45.870 45.100 -0.372 0.000 0.776 49 G HN 0.570 nan 8.290 nan 0.000 0.552 50 I N 1.477 121.998 120.570 -0.083 0.000 2.179 50 I HA -0.177 3.992 4.170 -0.000 0.000 0.242 50 I C 3.315 179.396 176.117 -0.060 0.000 1.088 50 I CA 1.059 62.329 61.300 -0.050 0.000 1.357 50 I CB -0.277 37.717 38.000 -0.011 0.000 1.051 50 I HN 0.245 nan 8.210 nan 0.000 0.409 51 A N 0.597 123.381 122.820 -0.061 0.000 1.908 51 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 51 A C 2.173 179.711 177.584 -0.076 0.000 1.181 51 A CA 1.608 53.613 52.037 -0.052 0.000 0.627 51 A CB -0.713 18.265 19.000 -0.037 0.000 0.818 51 A HN 0.296 nan 8.150 nan 0.000 0.445 52 L N -0.471 120.674 121.223 -0.130 0.000 2.027 52 L HA -0.072 4.268 4.340 -0.000 0.000 0.206 52 L C 2.807 179.609 176.870 -0.114 0.000 1.074 52 L CA 2.120 56.871 54.840 -0.147 0.000 0.745 52 L CB -0.755 41.160 42.059 -0.239 0.000 0.898 52 L HN 0.293 nan 8.230 nan 0.000 0.433 53 S N -0.791 114.841 115.700 -0.113 0.000 2.399 53 S HA -0.157 4.312 4.470 -0.000 0.000 0.231 53 S C 2.116 176.691 174.600 -0.042 0.000 1.022 53 S CA 1.017 59.173 58.200 -0.074 0.000 0.983 53 S CB -0.333 62.826 63.200 -0.068 0.000 0.803 53 S HN 0.499 nan 8.310 nan 0.000 0.480 54 A N 1.135 123.932 122.820 -0.038 0.000 1.969 54 A HA 0.093 4.413 4.320 -0.000 0.000 0.218 54 A C 2.235 179.815 177.584 -0.006 0.000 1.169 54 A CA 1.653 53.679 52.037 -0.018 0.000 0.635 54 A CB -1.140 17.850 19.000 -0.016 0.000 0.810 54 A HN 0.521 nan 8.150 nan 0.000 0.445 55 G N -0.657 108.133 108.800 -0.017 0.000 2.394 55 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.214 55 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.214 55 G C 1.476 176.394 174.900 0.029 0.000 1.176 55 G CA 1.118 46.219 45.100 0.001 0.000 0.786 55 G HN 0.290 nan 8.290 nan 0.000 0.533 56 V N 1.243 121.153 119.914 -0.007 0.000 2.358 56 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 56 V C 3.092 179.229 176.094 0.071 0.000 1.047 56 V CA 2.153 64.461 62.300 0.013 0.000 1.035 56 V CB -0.462 31.336 31.823 -0.042 0.000 0.658 56 V HN 0.332 nan 8.190 nan 0.000 0.452 57 S N 0.047 115.768 115.700 0.034 0.000 2.383 57 S HA -0.097 4.372 4.470 -0.000 0.000 0.227 57 S C 1.797 176.422 174.600 0.042 0.000 1.026 57 S CA 1.128 59.346 58.200 0.031 0.000 0.981 57 S CB -0.307 62.898 63.200 0.008 0.000 0.818 57 S HN 0.356 nan 8.310 nan 0.000 0.472 58 L N 0.091 121.345 121.223 0.051 0.000 2.362 58 L HA 0.139 4.478 4.340 -0.000 0.000 0.219 58 L C 1.642 178.555 176.870 0.072 0.000 1.134 58 L CA 1.161 56.028 54.840 0.046 0.000 0.807 58 L CB -0.601 41.483 42.059 0.042 0.000 0.927 58 L HN 0.287 nan 8.230 nan 0.000 0.447 59 F N -0.845 119.084 119.950 -0.036 0.000 2.387 59 F HA 0.143 4.670 4.527 -0.000 0.000 0.294 59 F C 2.156 177.930 175.800 -0.042 0.000 1.093 59 F CA 0.936 58.912 58.000 -0.040 0.000 1.420 59 F CB -0.213 38.757 39.000 -0.050 0.000 1.086 59 F HN 0.030 nan 8.300 nan 0.000 0.531 60 G N 0.317 109.176 108.800 0.097 0.000 2.394 60 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.214 60 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.214 60 G C 1.501 176.373 174.900 -0.047 0.000 1.176 60 G CA 0.774 45.886 45.100 0.020 0.000 0.786 60 G HN 0.256 nan 8.290 nan 0.000 0.533 61 L N 1.930 123.133 121.223 -0.033 0.000 2.046 61 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 61 L C 3.232 180.060 176.870 -0.070 0.000 1.077 61 L CA 2.100 56.916 54.840 -0.040 0.000 0.747 61 L CB -0.516 41.529 42.059 -0.023 0.000 0.896 61 L HN 0.393 nan 8.230 nan 0.000 0.432 62 S N -1.186 114.449 115.700 -0.109 0.000 2.447 62 S HA -0.060 4.410 4.470 -0.000 0.000 0.233 62 S C 2.051 176.545 174.600 -0.176 0.000 1.006 62 S CA 0.624 58.738 58.200 -0.144 0.000 0.957 62 S CB -0.528 62.558 63.200 -0.189 0.000 0.773 62 S HN 0.309 nan 8.310 nan 0.000 0.507 63 A N 1.337 124.024 122.820 -0.221 0.000 2.014 63 A HA 0.312 4.631 4.320 -0.000 0.000 0.218 63 A C 2.148 179.679 177.584 -0.089 0.000 1.163 63 A CA 0.875 52.796 52.037 -0.193 0.000 0.652 63 A CB -0.450 18.412 19.000 -0.229 0.000 0.808 63 A HN 0.547 nan 8.150 nan 0.000 0.449 64 L N -1.473 119.709 121.223 -0.068 0.000 2.262 64 L HA 0.111 4.451 4.340 -0.000 0.000 0.197 64 L C 2.379 179.234 176.870 -0.026 0.000 1.073 64 L CA 0.369 55.186 54.840 -0.037 0.000 0.800 64 L CB -0.408 41.633 42.059 -0.030 0.000 0.987 64 L HN 0.280 nan 8.230 nan 0.000 0.470 65 L N -0.136 121.069 121.223 -0.030 0.000 2.044 65 L HA -0.052 4.288 4.340 -0.000 0.000 0.205 65 L C 0.771 177.636 176.870 -0.008 0.000 1.075 65 L CA 0.666 55.495 54.840 -0.018 0.000 0.747 65 L CB -0.138 41.910 42.059 -0.020 0.000 0.903 65 L HN 0.114 nan 8.230 nan 0.000 0.435 66 L N 1.273 122.491 121.223 -0.009 0.000 2.326 66 L HA 0.256 4.596 4.340 -0.000 0.000 0.278 66 L C -1.939 174.962 176.870 0.052 0.000 1.092 66 L CA -1.786 53.068 54.840 0.023 0.000 0.810 66 L CB 0.564 42.637 42.059 0.023 0.000 1.153 66 L HN -0.055 nan 8.230 nan 0.000 0.439 67 P HA 0.499 nan 4.420 nan 0.000 0.281 67 P C -0.396 176.931 177.300 0.044 0.000 1.264 67 P CA -0.226 62.898 63.100 0.040 0.000 0.824 67 P CB 1.439 33.147 31.700 0.014 0.000 1.092 68 G N 0.904 109.702 108.800 -0.003 0.000 2.907 68 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 68 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 68 G C -0.422 174.447 174.900 -0.052 0.000 1.115 68 G CA -0.681 44.360 45.100 -0.098 0.000 0.760 68 G HN 0.967 nan 8.290 nan 0.000 0.620 69 N N 0.699 119.365 118.700 -0.056 0.000 2.347 69 N HA 0.404 5.144 4.740 -0.000 0.000 0.253 69 N C 1.187 176.788 175.510 0.152 0.000 1.274 69 N CA -0.246 52.842 53.050 0.064 0.000 0.941 69 N CB 0.718 39.236 38.487 0.053 0.000 1.200 69 N HN 0.565 nan 8.380 nan 0.000 0.514 70 F N 0.189 120.208 119.950 0.115 0.000 2.234 70 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 70 F C 2.064 177.936 175.800 0.121 0.000 1.087 70 F CA 1.208 59.318 58.000 0.183 0.000 1.340 70 F CB -0.029 39.048 39.000 0.129 0.000 1.031 70 F HN 0.601 nan 8.300 nan 0.000 0.500 71 E N -0.428 119.826 120.200 0.090 0.000 2.110 71 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 71 E C 2.350 178.894 176.600 -0.093 0.000 0.988 71 E CA 1.456 57.848 56.400 -0.013 0.000 0.804 71 E CB -0.250 29.473 29.700 0.039 0.000 0.745 71 E HN 0.491 nan 8.360 nan 0.000 0.458 72 S N -0.053 115.577 115.700 -0.118 0.000 2.406 72 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 72 S C 1.685 176.157 174.600 -0.213 0.000 1.020 72 S CA 0.982 59.078 58.200 -0.173 0.000 0.965 72 S CB -0.447 62.622 63.200 -0.218 0.000 0.798 72 S HN 0.354 nan 8.310 nan 0.000 0.488 73 H N 1.117 120.088 119.070 -0.167 0.000 2.389 73 H HA 0.206 4.762 4.556 -0.000 0.000 0.299 73 H C 1.983 177.152 175.328 -0.264 0.000 1.081 73 H CA 1.539 57.462 56.048 -0.208 0.000 1.345 73 H CB -0.166 29.451 29.762 -0.242 0.000 1.393 73 H HN 0.267 nan 8.280 nan 0.000 0.520 74 L N 0.372 121.443 121.223 -0.253 0.000 2.109 74 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 74 L C 1.945 178.751 176.870 -0.108 0.000 1.086 74 L CA 0.834 55.538 54.840 -0.226 0.000 0.760 74 L CB -0.045 41.854 42.059 -0.267 0.000 0.910 74 L HN 0.315 nan 8.230 nan 0.000 0.437 75 E N -0.144 120.000 120.200 -0.092 0.000 2.347 75 E HA -0.140 4.209 4.350 -0.000 0.000 0.196 75 E C 2.019 178.592 176.600 -0.045 0.000 1.008 75 E CA 0.606 56.971 56.400 -0.058 0.000 0.852 75 E CB 0.053 29.720 29.700 -0.054 0.000 0.783 75 E HN 0.305 nan 8.360 nan 0.000 0.505 76 L N 0.151 121.346 121.223 -0.047 0.000 2.131 76 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 76 L C 2.092 178.953 176.870 -0.015 0.000 1.087 76 L CA 0.937 55.762 54.840 -0.024 0.000 0.767 76 L CB -0.060 41.995 42.059 -0.005 0.000 0.917 76 L HN -0.126 nan 8.230 nan 0.000 0.441 77 V N -0.670 119.231 119.914 -0.022 0.000 2.379 77 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 77 V C 2.613 178.701 176.094 -0.010 0.000 1.044 77 V CA 1.311 63.603 62.300 -0.014 0.000 1.036 77 V CB -0.717 31.094 31.823 -0.021 0.000 0.664 77 V HN 0.333 nan 8.190 nan 0.000 0.453 78 K N 0.511 120.901 120.400 -0.017 0.000 2.063 78 K HA -0.060 4.260 4.320 -0.000 0.000 0.208 78 K C 1.468 178.064 176.600 -0.006 0.000 1.048 78 K CA 1.206 57.488 56.287 -0.009 0.000 0.928 78 K CB -0.392 32.099 32.500 -0.014 0.000 0.713 78 K HN 0.391 nan 8.250 nan 0.000 0.442 79 S N 1.247 116.941 115.700 -0.010 0.000 3.983 79 S HA 0.195 4.665 4.470 -0.000 0.000 0.194 79 S C 0.592 175.190 174.600 -0.004 0.000 1.464 79 S CA -0.067 58.129 58.200 -0.007 0.000 1.021 79 S CB -0.139 63.054 63.200 -0.011 0.000 1.424 79 S HN 0.187 nan 8.310 nan 0.000 0.473 80 L N 1.347 122.570 121.223 -0.000 0.000 3.519 80 L HA 0.185 4.525 4.340 -0.000 0.000 0.323 80 L C 0.348 177.221 176.870 0.005 0.000 1.289 80 L CA -0.236 54.606 54.840 0.003 0.000 1.039 80 L CB 0.280 42.343 42.059 0.005 0.000 1.438 80 L HN 0.673 nan 8.230 nan 0.000 0.619 81 C N 0.012 119.314 119.300 0.005 0.000 3.069 81 C HA -0.194 4.266 4.460 -0.000 0.000 0.249 81 C C 0.677 175.673 174.990 0.010 0.000 1.370 81 C CA -0.861 58.161 59.018 0.006 0.000 2.276 81 C CB -3.769 23.974 27.740 0.005 0.000 1.466 81 C HN 0.417 nan 8.230 nan 0.000 0.470 82 L N 0.590 121.820 121.223 0.013 0.000 2.514 82 L HA 0.638 4.978 4.340 -0.000 0.000 0.280 82 L C 1.190 178.073 176.870 0.022 0.000 1.223 82 L CA 0.792 55.643 54.840 0.019 0.000 0.864 82 L CB -0.696 41.377 42.059 0.023 0.000 1.118 82 L HN 0.742 nan 8.230 nan 0.000 0.494 83 G N 1.518 110.333 108.800 0.025 0.000 2.636 83 G HA2 0.430 4.389 3.960 -0.000 0.000 0.246 83 G HA3 0.430 4.389 3.960 -0.000 0.000 0.246 83 G C -1.741 173.179 174.900 0.032 0.000 1.216 83 G CA -0.766 44.349 45.100 0.025 0.000 0.854 83 G HN 0.665 nan 8.290 nan 0.000 0.572 84 P HA 0.005 nan 4.420 nan 0.000 0.214 84 P C 1.708 179.030 177.300 0.036 0.000 1.162 84 P CA 1.525 64.637 63.100 0.021 0.000 0.874 84 P CB 0.237 31.938 31.700 0.002 0.000 0.784 85 T N -1.230 113.344 114.554 0.034 0.000 3.037 85 T HA 0.092 4.442 4.350 -0.000 0.000 0.251 85 T C 1.497 176.275 174.700 0.130 0.000 1.079 85 T CA -0.037 62.102 62.100 0.065 0.000 1.067 85 T CB -0.575 68.294 68.868 0.002 0.000 0.948 85 T HN -0.097 nan 8.240 nan 0.000 0.496 86 L N 1.124 122.396 121.223 0.081 0.000 2.275 86 L HA 0.197 4.536 4.340 -0.000 0.000 0.215 86 L C 1.878 178.798 176.870 0.084 0.000 1.119 86 L CA 1.046 55.930 54.840 0.073 0.000 0.790 86 L CB -0.452 41.634 42.059 0.045 0.000 0.919 86 L HN 0.172 nan 8.230 nan 0.000 0.443 87 I N -2.099 118.529 120.570 0.097 0.000 2.584 87 I HA -0.207 3.962 4.170 -0.000 0.000 0.255 87 I C 2.192 178.389 176.117 0.133 0.000 1.145 87 I CA 0.990 62.348 61.300 0.096 0.000 1.462 87 I CB -0.279 37.770 38.000 0.082 0.000 1.102 87 I HN 0.389 nan 8.210 nan 0.000 0.433 88 Y N 0.730 121.055 120.300 0.042 0.000 2.242 88 Y HA -0.224 4.326 4.550 -0.000 0.000 0.291 88 Y C 2.299 178.256 175.900 0.095 0.000 1.137 88 Y CA 2.257 60.393 58.100 0.060 0.000 1.181 88 Y CB -0.620 37.857 38.460 0.028 0.000 0.989 88 Y HN 0.149 nan 8.280 nan 0.000 0.527 89 T N 0.542 115.154 114.554 0.096 0.000 2.777 89 T HA -0.121 4.228 4.350 -0.000 0.000 0.266 89 T C 2.114 176.835 174.700 0.035 0.000 1.040 89 T CA 1.280 63.401 62.100 0.034 0.000 1.141 89 T CB -0.710 68.207 68.868 0.082 0.000 0.868 89 T HN 0.465 nan 8.240 nan 0.000 0.444 90 A N 1.363 124.205 122.820 0.038 0.000 2.015 90 A HA -0.028 4.291 4.320 -0.000 0.000 0.219 90 A C 2.227 179.819 177.584 0.015 0.000 1.163 90 A CA 1.693 53.748 52.037 0.031 0.000 0.646 90 A CB -0.436 18.585 19.000 0.036 0.000 0.806 90 A HN 0.473 nan 8.150 nan 0.000 0.448 91 K N -1.417 118.981 120.400 -0.003 0.000 2.021 91 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 91 K C 1.730 178.303 176.600 -0.044 0.000 1.047 91 K CA 1.281 57.556 56.287 -0.020 0.000 0.943 91 K CB -0.366 32.127 32.500 -0.012 0.000 0.725 91 K HN 0.316 nan 8.250 nan 0.000 0.439 92 F N 1.101 120.879 119.950 -0.286 0.000 2.161 92 F HA -0.069 4.458 4.527 -0.000 0.000 0.300 92 F C 1.679 177.429 175.800 -0.084 0.000 1.089 92 F CA 1.946 59.788 58.000 -0.265 0.000 1.282 92 F CB -0.567 38.141 39.000 -0.486 0.000 1.010 92 F HN 0.126 nan 8.300 nan 0.000 0.485 93 G N -0.043 108.745 108.800 -0.021 0.000 2.776 93 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.209 93 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.209 93 G C 1.223 176.088 174.900 -0.058 0.000 1.145 93 G CA 0.756 45.826 45.100 -0.050 0.000 0.791 93 G HN 0.392 nan 8.290 nan 0.000 0.530 94 I N -0.103 120.418 120.570 -0.081 0.000 4.032 94 I HA 0.086 4.256 4.170 -0.000 0.000 0.313 94 I C 2.368 178.426 176.117 -0.099 0.000 1.272 94 I CA 0.466 61.725 61.300 -0.070 0.000 1.307 94 I CB -0.154 37.816 38.000 -0.051 0.000 1.155 94 I HN -0.002 nan 8.210 nan 0.000 0.431 95 V N 0.751 120.582 119.914 -0.137 0.000 2.488 95 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 95 V C 2.370 178.366 176.094 -0.163 0.000 1.046 95 V CA 1.357 63.572 62.300 -0.142 0.000 1.053 95 V CB -0.823 30.928 31.823 -0.120 0.000 0.679 95 V HN 0.210 nan 8.190 nan 0.000 0.458 96 F N 2.805 122.492 119.950 -0.438 0.000 2.095 96 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 96 F C 0.180 175.893 175.800 -0.146 0.000 1.104 96 F CA 2.032 59.797 58.000 -0.392 0.000 1.232 96 F CB -1.298 37.321 39.000 -0.636 0.000 0.987 96 F HN 0.223 nan 8.300 nan 0.000 0.475 97 P HA -0.167 nan 4.420 nan 0.000 0.219 97 P C 2.215 179.472 177.300 -0.072 0.000 1.150 97 P CA 1.221 64.293 63.100 -0.046 0.000 0.814 97 P CB -0.265 31.429 31.700 -0.011 0.000 0.787 98 L N -1.021 120.137 121.223 -0.108 0.000 2.023 98 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 98 L C 2.152 178.935 176.870 -0.144 0.000 1.073 98 L CA 1.958 56.722 54.840 -0.127 0.000 0.745 98 L CB -1.137 40.838 42.059 -0.141 0.000 0.900 98 L HN -0.050 nan 8.230 nan 0.000 0.435 99 M N -1.199 118.301 119.600 -0.166 0.000 2.229 99 M HA -0.207 4.273 4.480 -0.000 0.000 0.264 99 M C 2.185 178.423 176.300 -0.104 0.000 1.063 99 M CA 1.219 56.396 55.300 -0.206 0.000 1.114 99 M CB -1.299 31.250 32.600 -0.085 0.000 1.387 99 M HN 0.310 nan 8.290 nan 0.000 0.420 100 Y N 0.153 120.323 120.300 -0.216 0.000 2.114 100 Y HA -0.285 4.265 4.550 -0.001 0.000 0.284 100 Y C 2.628 178.500 175.900 -0.046 0.000 1.143 100 Y CA 2.440 60.451 58.100 -0.148 0.000 1.135 100 Y CB -0.779 37.489 38.460 -0.321 0.000 0.980 100 Y HN 0.365 nan 8.280 nan 0.000 0.499 101 H N -0.714 118.226 119.070 -0.216 0.000 2.456 101 H HA -0.084 4.471 4.556 -0.000 0.000 0.296 101 H C 1.925 177.092 175.328 -0.269 0.000 1.079 101 H CA 2.071 57.903 56.048 -0.360 0.000 1.322 101 H CB -0.042 29.522 29.762 -0.331 0.000 1.388 101 H HN 0.393 nan 8.280 nan 0.000 0.538 102 T N -0.871 113.569 114.554 -0.191 0.000 2.732 102 T HA -0.166 4.184 4.350 -0.000 0.000 0.261 102 T C 1.609 176.131 174.700 -0.297 0.000 1.040 102 T CA 1.492 63.408 62.100 -0.306 0.000 1.145 102 T CB -0.526 68.038 68.868 -0.507 0.000 0.866 102 T HN 0.493 nan 8.240 nan 0.000 0.427 103 W N 1.818 123.017 121.300 -0.168 0.000 2.355 103 W HA -0.013 4.647 4.660 -0.001 0.000 0.309 103 W C 2.576 178.952 176.519 -0.239 0.000 1.206 103 W CA 0.468 57.707 57.345 -0.177 0.000 1.284 103 W CB -0.399 28.971 29.460 -0.150 0.000 1.145 103 W HN 0.274 nan 8.180 nan 0.000 0.502 104 N N 0.354 118.989 118.700 -0.108 0.000 2.364 104 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 104 N C 1.934 177.347 175.510 -0.161 0.000 1.022 104 N CA 1.039 53.961 53.050 -0.213 0.000 0.883 104 N CB -0.423 37.853 38.487 -0.351 0.000 0.965 104 N HN 0.173 nan 8.380 nan 0.000 0.438 105 G N 1.185 109.924 108.800 -0.101 0.000 2.422 105 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.218 105 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.218 105 G C 1.512 176.326 174.900 -0.144 0.000 1.146 105 G CA 0.428 45.458 45.100 -0.117 0.000 0.769 105 G HN 0.292 nan 8.290 nan 0.000 0.547 106 I N -0.248 120.246 120.570 -0.127 0.000 2.252 106 I HA -0.067 4.102 4.170 -0.000 0.000 0.245 106 I C 2.788 178.745 176.117 -0.267 0.000 1.102 106 I CA 0.896 62.122 61.300 -0.124 0.000 1.385 106 I CB -0.233 37.761 38.000 -0.010 0.000 1.064 106 I HN 0.076 nan 8.210 nan 0.000 0.414 107 R N 0.252 120.518 120.500 -0.390 0.000 2.081 107 R HA -0.198 4.141 4.340 -0.000 0.000 0.235 107 R C 2.349 177.798 176.300 -1.418 0.000 1.131 107 R CA 1.699 57.332 56.100 -0.778 0.000 0.960 107 R CB -0.237 29.635 30.300 -0.714 0.000 0.856 107 R HN 0.382 nan 8.270 nan 0.000 0.436 108 H N -0.389 118.045 119.070 -1.060 0.000 2.387 108 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 108 H C 1.864 176.977 175.328 -0.358 0.000 1.090 108 H CA 1.672 57.273 56.048 -0.746 0.000 1.332 108 H CB 0.112 29.609 29.762 -0.442 0.000 1.386 108 H HN 0.139 nan 8.280 nan 0.000 0.516 109 L N -0.202 120.903 121.223 -0.198 0.000 2.156 109 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 109 L C 1.754 178.569 176.870 -0.092 0.000 1.095 109 L CA 0.711 55.493 54.840 -0.096 0.000 0.770 109 L CB -0.056 41.951 42.059 -0.085 0.000 0.914 109 L HN 0.322 nan 8.230 nan 0.000 0.439 110 I N -1.501 118.950 120.570 -0.197 0.000 2.315 110 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 110 I C 2.000 178.134 176.117 0.029 0.000 1.117 110 I CA 1.019 62.249 61.300 -0.117 0.000 1.404 110 I CB -0.367 37.528 38.000 -0.176 0.000 1.071 110 I HN 0.400 nan 8.210 nan 0.000 0.419 111 W N 1.317 122.590 121.300 -0.044 0.000 2.392 111 W HA -0.152 4.508 4.660 -0.000 0.000 0.279 111 W C 2.160 178.664 176.519 -0.024 0.000 1.225 111 W CA 0.558 57.874 57.345 -0.049 0.000 1.233 111 W CB -1.280 28.128 29.460 -0.087 0.000 1.122 111 W HN 0.253 nan 8.180 nan 0.000 0.561 112 D N 0.026 120.535 120.400 0.182 0.000 2.144 112 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 112 D C 2.255 178.599 176.300 0.074 0.000 0.978 112 D CA 1.058 55.124 54.000 0.110 0.000 0.833 112 D CB -0.592 40.251 40.800 0.071 0.000 0.961 112 D HN 0.118 nan 8.370 nan 0.000 0.470 113 L N -0.558 120.703 121.223 0.063 0.000 2.156 113 L HA 0.094 4.434 4.340 -0.000 0.000 0.208 113 L C 1.953 178.856 176.870 0.054 0.000 1.095 113 L CA 1.597 56.464 54.840 0.046 0.000 0.770 113 L CB -0.151 41.926 42.059 0.031 0.000 0.914 113 L HN 0.277 nan 8.230 nan 0.000 0.439 114 G N -1.981 106.869 108.800 0.084 0.000 2.229 114 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.189 114 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.189 114 G C 0.465 175.416 174.900 0.085 0.000 1.000 114 G CA -0.383 44.762 45.100 0.075 0.000 0.663 114 G HN 0.204 nan 8.290 nan 0.000 0.493 115 K N 0.440 120.899 120.400 0.098 0.000 2.258 115 K HA 0.451 4.771 4.320 -0.000 0.000 0.264 115 K C 1.352 178.048 176.600 0.160 0.000 1.007 115 K CA 0.515 56.858 56.287 0.093 0.000 0.941 115 K CB 0.715 33.253 32.500 0.062 0.000 0.966 115 K HN 1.263 nan 8.250 nan 0.000 0.480 116 G N 1.897 110.767 108.800 0.116 0.000 2.273 116 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.280 116 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.280 116 G C 0.318 175.297 174.900 0.133 0.000 1.047 116 G CA 0.027 45.212 45.100 0.142 0.000 0.869 116 G HN 0.584 nan 8.290 nan 0.000 0.502 117 L N 0.682 121.922 121.223 0.029 0.000 2.607 117 L HA 0.184 4.523 4.340 -0.000 0.000 0.228 117 L C 2.024 178.825 176.870 -0.115 0.000 1.123 117 L CA 0.634 55.404 54.840 -0.116 0.000 0.890 117 L CB -0.107 41.878 42.059 -0.123 0.000 1.103 117 L HN 0.541 nan 8.230 nan 0.000 0.468 118 T N -3.359 111.164 114.554 -0.051 0.000 2.766 118 T HA 0.124 4.474 4.350 -0.000 0.000 0.295 118 T C 1.609 176.279 174.700 -0.051 0.000 1.024 118 T CA -0.673 61.399 62.100 -0.045 0.000 1.018 118 T CB 1.403 70.260 68.868 -0.019 0.000 1.002 118 T HN -0.156 nan 8.240 nan 0.000 0.532 119 I N 1.738 122.282 120.570 -0.042 0.000 2.179 119 I HA -0.031 4.138 4.170 -0.000 0.000 0.242 119 I C -0.219 175.892 176.117 -0.010 0.000 1.088 119 I CA 0.794 62.074 61.300 -0.034 0.000 1.357 119 I CB -2.539 35.446 38.000 -0.026 0.000 1.051 119 I HN 0.607 nan 8.210 nan 0.000 0.409 120 P HA -0.173 nan 4.420 nan 0.000 0.217 120 P C 1.649 178.962 177.300 0.022 0.000 1.150 120 P CA 1.467 64.573 63.100 0.010 0.000 0.832 120 P CB -0.103 31.602 31.700 0.008 0.000 0.787 121 Q N -0.849 118.966 119.800 0.024 0.000 2.167 121 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 121 Q C 2.244 178.294 176.000 0.083 0.000 0.970 121 Q CA 0.774 56.606 55.803 0.048 0.000 0.855 121 Q CB -0.579 28.191 28.738 0.053 0.000 0.911 121 Q HN 0.145 nan 8.270 nan 0.000 0.438 122 L N 0.005 121.265 121.223 0.062 0.000 2.056 122 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 122 L C 1.963 178.891 176.870 0.095 0.000 1.078 122 L CA 1.830 56.722 54.840 0.088 0.000 0.749 122 L CB -0.486 41.550 42.059 -0.038 0.000 0.901 122 L HN 0.086 nan 8.230 nan 0.000 0.433 123 T N -1.260 113.329 114.554 0.059 0.000 2.857 123 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 123 T C 1.808 176.543 174.700 0.059 0.000 1.048 123 T CA 1.376 63.512 62.100 0.059 0.000 1.139 123 T CB -0.148 68.745 68.868 0.042 0.000 0.874 123 T HN 0.421 nan 8.240 nan 0.000 0.455 124 Q N 1.312 121.142 119.800 0.050 0.000 2.016 124 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 124 Q C 2.768 178.791 176.000 0.037 0.000 0.978 124 Q CA 1.768 57.593 55.803 0.037 0.000 0.833 124 Q CB -0.243 28.512 28.738 0.028 0.000 0.895 124 Q HN 0.645 nan 8.270 nan 0.000 0.427 125 S N -0.270 115.461 115.700 0.051 0.000 2.447 125 S HA -0.058 4.411 4.470 -0.000 0.000 0.233 125 S C 1.932 176.557 174.600 0.042 0.000 1.006 125 S CA 0.843 59.063 58.200 0.034 0.000 0.957 125 S CB -0.410 62.821 63.200 0.051 0.000 0.773 125 S HN 0.447 nan 8.310 nan 0.000 0.507 126 G N 1.554 110.405 108.800 0.085 0.000 2.402 126 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.216 126 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.216 126 G C 1.381 176.335 174.900 0.091 0.000 1.162 126 G CA 0.977 46.140 45.100 0.106 0.000 0.777 126 G HN 0.492 nan 8.290 nan 0.000 0.539 127 V N 0.523 120.477 119.914 0.067 0.000 2.379 127 V HA -0.120 4.000 4.120 -0.000 0.000 0.245 127 V C 2.987 179.096 176.094 0.024 0.000 1.044 127 V CA 1.167 63.500 62.300 0.056 0.000 1.036 127 V CB -0.317 31.532 31.823 0.044 0.000 0.664 127 V HN 0.221 nan 8.190 nan 0.000 0.453 128 V N -0.092 119.818 119.914 -0.006 0.000 2.332 128 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 128 V C 2.449 178.480 176.094 -0.105 0.000 1.055 128 V CA 2.012 64.275 62.300 -0.061 0.000 1.038 128 V CB -0.485 31.294 31.823 -0.073 0.000 0.651 128 V HN 0.409 nan 8.190 nan 0.000 0.450 129 V N -0.716 119.161 119.914 -0.062 0.000 2.307 129 V HA -0.230 3.889 4.120 -0.000 0.000 0.245 129 V C 2.322 178.431 176.094 0.025 0.000 1.045 129 V CA 2.048 64.315 62.300 -0.055 0.000 1.024 129 V CB -0.441 31.363 31.823 -0.033 0.000 0.651 129 V HN 0.477 nan 8.190 nan 0.000 0.449 130 L N -0.619 120.664 121.223 0.099 0.000 2.083 130 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 130 L C 2.176 179.113 176.870 0.113 0.000 1.083 130 L CA 1.826 56.766 54.840 0.165 0.000 0.752 130 L CB -0.311 41.848 42.059 0.166 0.000 0.899 130 L HN 0.176 nan 8.230 nan 0.000 0.433 131 I N -1.117 119.477 120.570 0.041 0.000 2.235 131 I HA -0.241 3.929 4.170 -0.000 0.000 0.241 131 I C 2.410 178.509 176.117 -0.031 0.000 1.085 131 I CA 1.262 62.574 61.300 0.020 0.000 1.378 131 I CB -1.043 36.952 38.000 -0.009 0.000 1.076 131 I HN 0.249 nan 8.210 nan 0.000 0.415 132 L N 0.408 121.524 121.223 -0.177 0.000 2.265 132 L HA -0.216 4.123 4.340 -0.000 0.000 0.215 132 L C 2.425 179.158 176.870 -0.230 0.000 1.117 132 L CA 1.113 55.718 54.840 -0.393 0.000 0.782 132 L CB -0.292 41.228 42.059 -0.898 0.000 0.914 132 L HN 0.298 nan 8.230 nan 0.000 0.441 133 T N -1.007 113.556 114.554 0.015 0.000 2.668 133 T HA -0.167 4.182 4.350 -0.000 0.000 0.262 133 T C 1.908 176.748 174.700 0.234 0.000 1.045 133 T CA 1.548 63.806 62.100 0.264 0.000 1.152 133 T CB -0.219 68.757 68.868 0.180 0.000 0.864 133 T HN 0.127 nan 8.240 nan 0.000 0.419 134 V N 1.817 121.875 119.914 0.239 0.000 2.392 134 V HA -0.158 3.961 4.120 -0.000 0.000 0.249 134 V C 2.497 178.761 176.094 0.285 0.000 1.059 134 V CA 1.529 64.031 62.300 0.336 0.000 1.051 134 V CB -0.871 31.134 31.823 0.302 0.000 0.658 134 V HN 0.415 nan 8.190 nan 0.000 0.455 135 L N 0.912 122.249 121.223 0.189 0.000 2.027 135 L HA -0.143 4.196 4.340 -0.000 0.000 0.206 135 L C 2.663 179.656 176.870 0.204 0.000 1.074 135 L CA 1.933 56.869 54.840 0.159 0.000 0.745 135 L CB -0.724 41.381 42.059 0.076 0.000 0.898 135 L HN 0.550 nan 8.230 nan 0.000 0.433 136 S N -2.022 113.834 115.700 0.260 0.000 2.489 136 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 136 S C 1.950 176.684 174.600 0.223 0.000 0.995 136 S CA 0.877 59.256 58.200 0.299 0.000 0.934 136 S CB 0.011 63.536 63.200 0.542 0.000 0.771 136 S HN 0.269 nan 8.310 nan 0.000 0.522 137 S N 1.380 117.225 115.700 0.241 0.000 2.356 137 S HA 0.098 4.568 4.470 -0.000 0.000 0.219 137 S C 1.946 176.763 174.600 0.361 0.000 1.036 137 S CA 0.915 59.235 58.200 0.200 0.000 0.965 137 S CB -0.429 62.864 63.200 0.155 0.000 0.864 137 S HN 0.398 nan 8.310 nan 0.000 0.471 138 V N 1.972 122.167 119.914 0.469 0.000 2.358 138 V HA -0.085 4.035 4.120 -0.000 0.000 0.246 138 V C 2.604 178.883 176.094 0.307 0.000 1.047 138 V CA 1.875 64.436 62.300 0.435 0.000 1.035 138 V CB -1.441 30.579 31.823 0.328 0.000 0.658 138 V HN 0.580 nan 8.190 nan 0.000 0.452 139 G N -0.462 108.479 108.800 0.235 0.000 2.418 139 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.217 139 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.217 139 G C 1.594 176.591 174.900 0.162 0.000 1.158 139 G CA 0.819 46.024 45.100 0.176 0.000 0.771 139 G HN 0.453 nan 8.290 nan 0.000 0.545 140 L N 0.313 121.631 121.223 0.159 0.000 2.162 140 L HA 0.120 4.460 4.340 -0.000 0.000 0.205 140 L C 3.254 180.203 176.870 0.131 0.000 1.086 140 L CA 0.722 55.633 54.840 0.118 0.000 0.778 140 L CB -0.211 41.894 42.059 0.076 0.000 0.928 140 L HN 0.308 nan 8.230 nan 0.000 0.446 141 A N -0.241 122.685 122.820 0.177 0.000 2.121 141 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 141 A C 2.211 179.984 177.584 0.314 0.000 1.154 141 A CA 1.435 53.578 52.037 0.177 0.000 0.679 141 A CB -0.352 18.684 19.000 0.060 0.000 0.795 141 A HN 0.395 nan 8.150 nan 0.000 0.458 142 A N -1.607 121.388 122.820 0.292 0.000 2.220 142 A HA 0.474 4.794 4.320 -0.000 0.000 0.211 142 A C 1.194 178.860 177.584 0.137 0.000 1.176 142 A CA 0.076 52.246 52.037 0.222 0.000 0.834 142 A CB -0.233 18.873 19.000 0.176 0.000 0.868 142 A HN 0.540 nan 8.150 nan 0.000 0.488 143 M N 0.000 119.674 119.600 0.123 0.000 2.572 143 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 143 M CA 0.000 55.352 55.300 0.087 0.000 0.988 143 M CB 0.000 32.646 32.600 0.077 0.000 1.302 143 M HN 0.000 nan 8.290 nan 0.000 0.411