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 3aeg_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 0.011 0.000 1.349 6 T CB 0.000 68.876 68.868 0.013 0.000 0.612 7 T N 1.470 116.032 114.554 0.014 0.000 2.902 7 T HA 0.709 5.059 4.350 -0.000 0.000 0.280 7 T C 1.852 176.561 174.700 0.015 0.000 0.992 7 T CA -0.099 62.009 62.100 0.013 0.000 1.015 7 T CB 1.153 70.030 68.868 0.014 0.000 1.044 7 T HN 0.965 nan 8.240 nan 0.000 0.520 8 A N 1.155 123.982 122.820 0.012 0.000 1.902 8 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 8 A C 2.231 179.829 177.584 0.023 0.000 1.181 8 A CA 2.117 54.161 52.037 0.011 0.000 0.623 8 A CB -0.966 18.037 19.000 0.004 0.000 0.818 8 A HN 0.939 nan 8.150 nan 0.000 0.443 9 K N 0.459 120.876 120.400 0.028 0.000 2.032 9 K HA -0.165 4.154 4.320 -0.000 0.000 0.209 9 K C 1.738 178.372 176.600 0.057 0.000 1.048 9 K CA 2.167 58.479 56.287 0.041 0.000 0.927 9 K CB -0.418 32.101 32.500 0.033 0.000 0.712 9 K HN 0.589 nan 8.250 nan 0.000 0.441 10 E N 0.182 120.409 120.200 0.046 0.000 2.153 10 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 10 E C 1.961 178.599 176.600 0.064 0.000 0.988 10 E CA 1.338 57.770 56.400 0.052 0.000 0.811 10 E CB -0.017 29.705 29.700 0.037 0.000 0.746 10 E HN 0.493 nan 8.360 nan 0.000 0.466 11 E N 0.261 120.492 120.200 0.053 0.000 2.072 11 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 11 E C 2.048 178.699 176.600 0.085 0.000 0.985 11 E CA 0.976 57.408 56.400 0.054 0.000 0.801 11 E CB -0.010 29.704 29.700 0.024 0.000 0.750 11 E HN 0.264 nan 8.360 nan 0.000 0.452 12 M N 0.356 120.010 119.600 0.090 0.000 2.254 12 M HA -0.114 4.366 4.480 -0.000 0.000 0.265 12 M C 2.254 178.736 176.300 0.304 0.000 1.066 12 M CA 0.946 56.337 55.300 0.151 0.000 1.123 12 M CB 0.048 32.732 32.600 0.140 0.000 1.388 12 M HN -0.009 nan 8.290 nan 0.000 0.425 13 E N 0.782 121.115 120.200 0.221 0.000 2.107 13 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 13 E C 1.965 178.690 176.600 0.208 0.000 0.982 13 E CA 1.154 57.689 56.400 0.226 0.000 0.809 13 E CB 0.042 29.822 29.700 0.132 0.000 0.756 13 E HN 0.436 nan 8.360 nan 0.000 0.459 14 R N -0.661 119.929 120.500 0.150 0.000 2.115 14 R HA -0.094 4.246 4.340 -0.000 0.000 0.230 14 R C 2.269 178.623 176.300 0.089 0.000 1.111 14 R CA 1.032 57.192 56.100 0.100 0.000 0.976 14 R CB -0.347 29.994 30.300 0.069 0.000 0.870 14 R HN 0.140 nan 8.270 nan 0.000 0.445 15 F N -0.202 119.717 119.950 -0.052 0.000 2.051 15 F HA -0.239 4.287 4.527 -0.001 0.000 0.296 15 F C 1.479 177.151 175.800 -0.212 0.000 1.122 15 F CA 1.600 59.478 58.000 -0.203 0.000 1.201 15 F CB -0.292 38.485 39.000 -0.372 0.000 0.978 15 F HN -0.015 nan 8.300 nan 0.000 0.472 16 W N 0.915 122.292 121.300 0.130 0.000 2.388 16 W HA -0.060 4.600 4.660 0.000 0.000 0.294 16 W C 2.391 178.871 176.519 -0.064 0.000 1.212 16 W CA 1.356 58.712 57.345 0.018 0.000 1.271 16 W CB -0.834 28.708 29.460 0.138 0.000 1.126 16 W HN 0.026 nan 8.180 nan 0.000 0.535 17 N N 0.417 119.220 118.700 0.171 0.000 2.166 17 N HA -0.198 4.541 4.740 -0.000 0.000 0.186 17 N C 1.797 177.305 175.510 -0.005 0.000 1.019 17 N CA 1.152 54.249 53.050 0.078 0.000 0.856 17 N CB -0.217 38.311 38.487 0.070 0.000 0.993 17 N HN 0.161 nan 8.380 nan 0.000 0.426 18 K N 0.976 121.330 120.400 -0.077 0.000 2.062 18 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 18 K C 1.406 177.895 176.600 -0.184 0.000 1.051 18 K CA 1.058 57.266 56.287 -0.132 0.000 0.941 18 K CB 0.190 32.588 32.500 -0.170 0.000 0.719 18 K HN 0.112 nan 8.250 nan 0.000 0.440 19 N N 0.531 119.047 118.700 -0.305 0.000 2.368 19 N HA -0.007 4.733 4.740 -0.000 0.000 0.176 19 N C 1.852 177.291 175.510 -0.119 0.000 1.021 19 N CA 0.580 53.432 53.050 -0.329 0.000 0.888 19 N CB 0.146 38.195 38.487 -0.729 0.000 0.995 19 N HN 0.168 nan 8.380 nan 0.000 0.437 20 L N 0.026 121.248 121.223 -0.003 0.000 2.156 20 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 20 L C 1.609 178.493 176.870 0.024 0.000 1.095 20 L CA 0.818 55.700 54.840 0.070 0.000 0.770 20 L CB -0.261 41.880 42.059 0.136 0.000 0.914 20 L HN 0.097 nan 8.230 nan 0.000 0.439 21 G N -0.398 108.403 108.800 0.002 0.000 3.882 21 G HA2 0.282 4.242 3.960 -0.000 0.000 0.283 21 G HA3 0.282 4.242 3.960 -0.000 0.000 0.283 21 G C 0.073 174.959 174.900 -0.024 0.000 1.283 21 G CA 0.159 45.256 45.100 -0.006 0.000 1.402 21 G HN 0.300 nan 8.290 nan 0.000 0.618 22 S N -0.664 115.016 115.700 -0.032 0.000 2.704 22 S HA 0.421 4.891 4.470 -0.000 0.000 0.296 22 S C 0.594 175.178 174.600 -0.027 0.000 1.138 22 S CA -0.752 57.422 58.200 -0.042 0.000 0.875 22 S CB 1.671 64.825 63.200 -0.076 0.000 1.151 22 S HN 0.147 nan 8.310 nan 0.000 0.500 23 N N -0.130 118.554 118.700 -0.026 0.000 2.270 23 N HA 0.067 4.807 4.740 -0.000 0.000 0.198 23 N C -0.192 175.308 175.510 -0.016 0.000 1.117 23 N CA -0.401 52.640 53.050 -0.016 0.000 0.845 23 N CB -0.322 38.157 38.487 -0.012 0.000 0.980 23 N HN 0.487 nan 8.380 nan 0.000 0.486 24 R N 1.767 122.250 120.500 -0.030 0.000 2.537 24 R HA 0.231 4.571 4.340 -0.000 0.000 0.280 24 R C -1.964 174.330 176.300 -0.011 0.000 1.058 24 R CA -0.912 55.171 56.100 -0.029 0.000 1.057 24 R CB 0.123 30.388 30.300 -0.059 0.000 0.973 24 R HN 0.262 nan 8.270 nan 0.000 0.438 25 P HA 0.193 nan 4.420 nan 0.000 0.292 25 P C -0.650 176.668 177.300 0.031 0.000 1.283 25 P CA -0.592 62.520 63.100 0.020 0.000 0.835 25 P CB 0.872 32.584 31.700 0.021 0.000 1.017 26 L N 1.961 123.216 121.223 0.053 0.000 2.410 26 L HA 0.109 4.449 4.340 -0.000 0.000 0.273 26 L C 1.064 177.990 176.870 0.093 0.000 1.152 26 L CA -0.128 54.758 54.840 0.077 0.000 0.855 26 L CB 0.400 42.523 42.059 0.107 0.000 1.129 26 L HN 0.533 nan 8.230 nan 0.000 0.463 27 S N 4.661 120.417 115.700 0.094 0.000 2.562 27 S HA 0.313 4.783 4.470 -0.000 0.000 0.281 27 S C -2.159 172.544 174.600 0.172 0.000 1.333 27 S CA -1.378 56.882 58.200 0.101 0.000 1.052 27 S CB 0.318 63.568 63.200 0.082 0.000 0.884 27 S HN 0.396 nan 8.310 nan 0.000 0.506 28 P HA 0.138 nan 4.420 nan 0.000 0.268 28 P C 0.267 177.647 177.300 0.134 0.000 1.208 28 P CA -0.048 63.093 63.100 0.068 0.000 0.777 28 P CB 0.367 32.071 31.700 0.007 0.000 0.875 29 H N 1.806 120.896 119.070 0.033 0.000 1.837 29 H HA 0.050 4.606 4.556 -0.000 0.000 0.168 29 H C 1.532 176.864 175.328 0.008 0.000 0.966 29 H CA 0.071 56.131 56.048 0.019 0.000 1.037 29 H CB -0.345 29.405 29.762 -0.019 0.000 1.008 29 H HN 0.248 nan 8.280 nan 0.000 0.340 30 I N 1.533 121.947 120.570 -0.259 0.000 2.617 30 I HA 0.021 4.191 4.170 -0.000 0.000 0.256 30 I C 1.497 177.552 176.117 -0.103 0.000 1.167 30 I CA 1.168 62.380 61.300 -0.146 0.000 1.469 30 I CB -1.395 36.543 38.000 -0.104 0.000 1.098 30 I HN 0.075 nan 8.210 nan 0.000 0.436 31 T N 3.294 117.774 114.554 -0.122 0.000 2.812 31 T HA 0.035 4.385 4.350 -0.000 0.000 0.264 31 T C 1.994 176.701 174.700 0.011 0.000 1.042 31 T CA 2.153 64.233 62.100 -0.034 0.000 1.140 31 T CB -0.276 68.561 68.868 -0.051 0.000 0.870 31 T HN 0.668 nan 8.240 nan 0.000 0.445 32 I N -3.147 117.429 120.570 0.010 0.000 3.462 32 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 32 I C 0.648 176.778 176.117 0.021 0.000 1.236 32 I CA -0.434 60.882 61.300 0.028 0.000 1.418 32 I CB -0.201 37.820 38.000 0.034 0.000 1.102 32 I HN -0.052 nan 8.210 nan 0.000 0.441 33 Y N 3.482 123.729 120.300 -0.089 0.000 2.359 33 Y HA 0.287 4.837 4.550 -0.000 0.000 0.330 33 Y C 0.984 176.787 175.900 -0.162 0.000 1.143 33 Y CA -0.439 57.591 58.100 -0.117 0.000 1.318 33 Y CB 0.516 38.892 38.460 -0.140 0.000 1.234 33 Y HN 0.134 nan 8.280 nan 0.000 0.522 34 R N 4.919 125.177 120.500 -0.404 0.000 2.489 34 R HA 0.032 4.372 4.340 -0.000 0.000 0.287 34 R C -1.198 175.099 176.300 -0.005 0.000 1.053 34 R CA -0.200 55.805 56.100 -0.159 0.000 1.036 34 R CB 0.295 30.466 30.300 -0.215 0.000 0.966 34 R HN 0.694 nan 8.270 nan 0.000 0.432 35 W N 3.491 124.831 121.300 0.066 0.000 2.190 35 W HA 0.149 4.809 4.660 -0.000 0.000 0.330 35 W C 0.287 176.852 176.519 0.078 0.000 1.299 35 W CA 0.327 57.727 57.345 0.091 0.000 1.215 35 W CB 0.987 30.489 29.460 0.070 0.000 1.147 35 W HN 0.673 nan 8.180 nan 0.000 0.563 36 S N 1.782 117.688 115.700 0.344 0.000 2.618 36 S HA 0.384 4.854 4.470 -0.000 0.000 0.277 36 S C -0.108 174.637 174.600 0.241 0.000 1.138 36 S CA -0.941 57.398 58.200 0.232 0.000 0.844 36 S CB 1.607 64.900 63.200 0.156 0.000 1.127 36 S HN 0.457 nan 8.310 nan 0.000 0.474 37 L N 1.448 122.778 121.223 0.179 0.000 1.994 37 L HA 0.191 4.531 4.340 -0.000 0.000 0.208 37 L C -1.151 175.830 176.870 0.186 0.000 1.071 37 L CA 1.880 56.825 54.840 0.175 0.000 0.745 37 L CB -1.474 40.666 42.059 0.136 0.000 0.892 37 L HN 0.578 nan 8.230 nan 0.000 0.431 38 P HA -0.174 nan 4.420 nan 0.000 0.216 38 P C 2.020 179.412 177.300 0.154 0.000 1.153 38 P CA 1.380 64.563 63.100 0.138 0.000 0.848 38 P CB -0.205 31.530 31.700 0.059 0.000 0.787 39 M N -0.640 119.047 119.600 0.145 0.000 2.117 39 M HA -0.089 4.391 4.480 -0.000 0.000 0.262 39 M C 1.913 178.345 176.300 0.220 0.000 1.065 39 M CA 2.021 57.403 55.300 0.135 0.000 1.114 39 M CB -1.176 31.479 32.600 0.093 0.000 1.361 39 M HN -0.108 nan 8.290 nan 0.000 0.408 40 A N -0.625 122.387 122.820 0.319 0.000 1.968 40 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 40 A C 2.062 179.840 177.584 0.322 0.000 1.169 40 A CA 1.007 53.286 52.037 0.403 0.000 0.638 40 A CB -0.478 18.779 19.000 0.428 0.000 0.812 40 A HN 0.535 nan 8.150 nan 0.000 0.446 41 M N -1.032 118.753 119.600 0.309 0.000 2.394 41 M HA -0.064 4.415 4.480 -0.000 0.000 0.264 41 M C 2.334 178.879 176.300 0.408 0.000 1.073 41 M CA 1.219 56.747 55.300 0.380 0.000 1.111 41 M CB -0.076 32.721 32.600 0.328 0.000 1.401 41 M HN 0.483 nan 8.290 nan 0.000 0.448 42 S N 0.683 116.578 115.700 0.325 0.000 2.406 42 S HA 0.005 4.475 4.470 -0.000 0.000 0.228 42 S C 1.656 176.447 174.600 0.319 0.000 1.020 42 S CA 0.715 59.110 58.200 0.326 0.000 0.965 42 S CB -0.107 63.234 63.200 0.234 0.000 0.798 42 S HN 0.376 nan 8.310 nan 0.000 0.488 43 I N 0.644 121.382 120.570 0.279 0.000 2.252 43 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 43 I C 2.297 178.559 176.117 0.241 0.000 1.102 43 I CA 0.780 62.225 61.300 0.241 0.000 1.385 43 I CB -0.425 37.723 38.000 0.247 0.000 1.064 43 I HN 0.377 nan 8.210 nan 0.000 0.414 44 C N -0.306 119.154 119.300 0.266 0.000 2.432 44 C HA -0.163 4.297 4.460 -0.000 0.000 0.280 44 C C 2.765 177.960 174.990 0.342 0.000 1.353 44 C CA 0.842 59.968 59.018 0.179 0.000 1.766 44 C CB -1.413 26.314 27.740 -0.021 0.000 1.924 44 C HN 0.533 nan 8.230 nan 0.000 0.509 45 H N 0.589 119.926 119.070 0.445 0.000 2.389 45 H HA -0.019 4.536 4.556 -0.000 0.000 0.299 45 H C 2.530 178.043 175.328 0.307 0.000 1.081 45 H CA 1.399 57.718 56.048 0.451 0.000 1.345 45 H CB -0.034 29.922 29.762 0.322 0.000 1.393 45 H HN 0.151 nan 8.280 nan 0.000 0.520 46 R N -0.259 120.411 120.500 0.284 0.000 2.115 46 R HA -0.028 4.312 4.340 -0.000 0.000 0.230 46 R C 2.431 178.771 176.300 0.066 0.000 1.111 46 R CA 0.954 57.143 56.100 0.148 0.000 0.976 46 R CB -0.680 29.712 30.300 0.153 0.000 0.870 46 R HN 0.519 nan 8.270 nan 0.000 0.445 47 G N 0.314 109.166 108.800 0.086 0.000 2.404 47 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.215 47 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.215 47 G C 1.498 176.388 174.900 -0.017 0.000 1.174 47 G CA 1.431 46.553 45.100 0.037 0.000 0.780 47 G HN 0.453 nan 8.290 nan 0.000 0.537 48 T N -0.940 113.606 114.554 -0.014 0.000 2.867 48 T HA 0.092 4.442 4.350 -0.000 0.000 0.268 48 T C 2.402 176.923 174.700 -0.299 0.000 1.057 48 T CA 1.507 63.557 62.100 -0.084 0.000 1.136 48 T CB -0.493 68.409 68.868 0.057 0.000 0.874 48 T HN 0.243 nan 8.240 nan 0.000 0.466 49 G N 1.854 110.426 108.800 -0.380 0.000 2.453 49 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.215 49 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.215 49 G C 1.515 176.263 174.900 -0.253 0.000 1.201 49 G CA 0.824 45.623 45.100 -0.501 0.000 0.784 49 G HN 0.546 nan 8.290 nan 0.000 0.545 50 I N 1.508 121.999 120.570 -0.131 0.000 2.163 50 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 50 I C 3.292 179.362 176.117 -0.077 0.000 1.085 50 I CA 1.166 62.420 61.300 -0.076 0.000 1.347 50 I CB -0.213 37.768 38.000 -0.031 0.000 1.044 50 I HN 0.251 nan 8.210 nan 0.000 0.408 51 A N 0.186 122.958 122.820 -0.080 0.000 1.969 51 A HA -0.166 4.153 4.320 -0.000 0.000 0.218 51 A C 2.192 179.726 177.584 -0.083 0.000 1.169 51 A CA 1.340 53.339 52.037 -0.062 0.000 0.635 51 A CB -0.594 18.379 19.000 -0.045 0.000 0.810 51 A HN 0.339 nan 8.150 nan 0.000 0.445 52 L N -0.529 120.610 121.223 -0.140 0.000 2.109 52 L HA 0.008 4.347 4.340 -0.000 0.000 0.207 52 L C 2.569 179.366 176.870 -0.122 0.000 1.086 52 L CA 2.080 56.828 54.840 -0.153 0.000 0.760 52 L CB -0.557 41.350 42.059 -0.253 0.000 0.910 52 L HN 0.284 nan 8.230 nan 0.000 0.437 53 S N -0.772 114.856 115.700 -0.121 0.000 2.406 53 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 53 S C 2.081 176.655 174.600 -0.044 0.000 1.020 53 S CA 0.832 58.985 58.200 -0.078 0.000 0.965 53 S CB -0.250 62.906 63.200 -0.074 0.000 0.798 53 S HN 0.560 nan 8.310 nan 0.000 0.488 54 A N 1.431 124.226 122.820 -0.041 0.000 1.933 54 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 54 A C 2.263 179.845 177.584 -0.003 0.000 1.175 54 A CA 1.713 53.739 52.037 -0.019 0.000 0.628 54 A CB -1.264 17.725 19.000 -0.018 0.000 0.814 54 A HN 0.513 nan 8.150 nan 0.000 0.444 55 G N -0.705 108.087 108.800 -0.013 0.000 2.394 55 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.214 55 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.214 55 G C 1.498 176.417 174.900 0.032 0.000 1.176 55 G CA 1.116 46.219 45.100 0.005 0.000 0.786 55 G HN 0.294 nan 8.290 nan 0.000 0.533 56 V N 1.080 120.992 119.914 -0.003 0.000 2.343 56 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 56 V C 3.123 179.262 176.094 0.074 0.000 1.051 56 V CA 2.226 64.536 62.300 0.017 0.000 1.036 56 V CB -0.439 31.367 31.823 -0.029 0.000 0.654 56 V HN 0.346 nan 8.190 nan 0.000 0.451 57 S N -0.142 115.581 115.700 0.039 0.000 2.355 57 S HA -0.109 4.361 4.470 -0.000 0.000 0.222 57 S C 1.819 176.447 174.600 0.047 0.000 1.031 57 S CA 1.250 59.471 58.200 0.035 0.000 0.993 57 S CB -0.318 62.889 63.200 0.011 0.000 0.859 57 S HN 0.358 nan 8.310 nan 0.000 0.453 58 L N 0.402 121.659 121.223 0.055 0.000 2.275 58 L HA 0.059 4.398 4.340 -0.000 0.000 0.215 58 L C 1.800 178.716 176.870 0.076 0.000 1.119 58 L CA 1.193 56.063 54.840 0.049 0.000 0.790 58 L CB -0.681 41.405 42.059 0.044 0.000 0.919 58 L HN 0.289 nan 8.230 nan 0.000 0.443 59 F N -0.198 119.735 119.950 -0.028 0.000 2.128 59 F HA 0.005 4.531 4.527 -0.000 0.000 0.295 59 F C 2.221 178.001 175.800 -0.033 0.000 1.100 59 F CA 1.504 59.487 58.000 -0.028 0.000 1.260 59 F CB -0.573 38.407 39.000 -0.033 0.000 1.009 59 F HN 0.035 nan 8.300 nan 0.000 0.476 60 G N -0.146 108.672 108.800 0.029 0.000 2.464 60 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 60 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 60 G C 1.542 176.391 174.900 -0.085 0.000 1.138 60 G CA 0.650 45.712 45.100 -0.064 0.000 0.793 60 G HN 0.382 nan 8.290 nan 0.000 0.539 61 L N 1.714 122.906 121.223 -0.051 0.000 2.109 61 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 61 L C 2.974 179.802 176.870 -0.070 0.000 1.086 61 L CA 2.013 56.825 54.840 -0.045 0.000 0.760 61 L CB -0.108 41.938 42.059 -0.022 0.000 0.910 61 L HN 0.307 nan 8.230 nan 0.000 0.437 62 S N -1.601 114.036 115.700 -0.106 0.000 2.562 62 S HA 0.126 4.596 4.470 -0.000 0.000 0.221 62 S C 1.887 176.393 174.600 -0.156 0.000 0.975 62 S CA 0.326 58.452 58.200 -0.124 0.000 0.918 62 S CB -0.248 62.864 63.200 -0.146 0.000 0.772 62 S HN 0.322 nan 8.310 nan 0.000 0.531 63 A N 1.379 124.083 122.820 -0.194 0.000 2.066 63 A HA 0.371 4.691 4.320 -0.000 0.000 0.218 63 A C 1.987 179.521 177.584 -0.083 0.000 1.157 63 A CA 0.685 52.618 52.037 -0.173 0.000 0.670 63 A CB -0.417 18.440 19.000 -0.238 0.000 0.804 63 A HN 0.562 nan 8.150 nan 0.000 0.453 64 L N -1.767 119.416 121.223 -0.067 0.000 2.609 64 L HA 0.259 4.599 4.340 -0.000 0.000 0.230 64 L C 1.606 178.461 176.870 -0.024 0.000 1.087 64 L CA 0.197 55.015 54.840 -0.037 0.000 0.874 64 L CB 0.204 42.244 42.059 -0.033 0.000 1.114 64 L HN 0.264 nan 8.230 nan 0.000 0.488 65 L N -0.544 120.661 121.223 -0.029 0.000 2.664 65 L HA 0.265 4.605 4.340 -0.000 0.000 0.233 65 L C 0.085 176.952 176.870 -0.005 0.000 1.113 65 L CA 0.076 54.906 54.840 -0.017 0.000 0.896 65 L CB 0.692 42.738 42.059 -0.021 0.000 1.163 65 L HN 0.069 nan 8.230 nan 0.000 0.497 66 L N 1.303 122.527 121.223 0.001 0.000 2.346 66 L HA 0.475 4.815 4.340 -0.000 0.000 0.276 66 L C -2.085 174.840 176.870 0.092 0.000 1.006 66 L CA -1.821 53.046 54.840 0.044 0.000 0.817 66 L CB 1.932 44.008 42.059 0.028 0.000 1.272 66 L HN -0.147 nan 8.230 nan 0.000 0.421 67 P HA 0.334 nan 4.420 nan 0.000 0.272 67 P C -0.058 177.268 177.300 0.043 0.000 1.223 67 P CA 0.218 63.350 63.100 0.054 0.000 0.784 67 P CB 1.129 32.843 31.700 0.023 0.000 0.923 68 G N 1.652 110.445 108.800 -0.012 0.000 2.712 68 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.686 68 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.686 68 G C -0.315 174.567 174.900 -0.030 0.000 1.321 68 G CA -0.425 44.613 45.100 -0.104 0.000 0.813 68 G HN 0.982 nan 8.290 nan 0.000 0.599 69 N N -0.623 118.052 118.700 -0.041 0.000 2.374 69 N HA 0.509 5.249 4.740 -0.000 0.000 0.284 69 N C 1.263 176.881 175.510 0.181 0.000 1.280 69 N CA -0.162 52.935 53.050 0.079 0.000 0.963 69 N CB 0.389 38.915 38.487 0.064 0.000 1.141 69 N HN 0.644 nan 8.380 nan 0.000 0.565 70 F N 0.121 120.131 119.950 0.101 0.000 2.259 70 F HA 0.072 4.598 4.527 -0.000 0.000 0.298 70 F C 2.094 177.961 175.800 0.111 0.000 1.088 70 F CA 1.107 59.203 58.000 0.160 0.000 1.358 70 F CB -0.053 39.017 39.000 0.116 0.000 1.040 70 F HN 0.554 nan 8.300 nan 0.000 0.505 71 E N -0.349 119.884 120.200 0.054 0.000 2.106 71 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 71 E C 2.377 178.906 176.600 -0.120 0.000 0.984 71 E CA 1.495 57.867 56.400 -0.046 0.000 0.806 71 E CB -0.249 29.459 29.700 0.014 0.000 0.750 71 E HN 0.483 nan 8.360 nan 0.000 0.458 72 S N 0.161 115.771 115.700 -0.150 0.000 2.402 72 S HA -0.177 4.292 4.470 -0.000 0.000 0.229 72 S C 1.688 176.132 174.600 -0.259 0.000 1.021 72 S CA 1.170 59.240 58.200 -0.216 0.000 0.974 72 S CB -0.514 62.518 63.200 -0.279 0.000 0.800 72 S HN 0.368 nan 8.310 nan 0.000 0.484 73 H N 0.932 119.915 119.070 -0.146 0.000 2.428 73 H HA 0.274 4.830 4.556 -0.000 0.000 0.296 73 H C 2.018 177.205 175.328 -0.234 0.000 1.062 73 H CA 1.257 57.201 56.048 -0.174 0.000 1.350 73 H CB -0.142 29.513 29.762 -0.179 0.000 1.403 73 H HN 0.241 nan 8.280 nan 0.000 0.533 74 L N 0.451 121.529 121.223 -0.241 0.000 2.093 74 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 74 L C 2.145 178.947 176.870 -0.113 0.000 1.085 74 L CA 0.937 55.636 54.840 -0.235 0.000 0.755 74 L CB -0.066 41.811 42.059 -0.305 0.000 0.904 74 L HN 0.347 nan 8.230 nan 0.000 0.435 75 E N -0.155 119.986 120.200 -0.098 0.000 2.268 75 E HA -0.197 4.152 4.350 -0.000 0.000 0.195 75 E C 2.093 178.665 176.600 -0.047 0.000 0.995 75 E CA 0.835 57.198 56.400 -0.062 0.000 0.836 75 E CB 0.024 29.688 29.700 -0.061 0.000 0.763 75 E HN 0.316 nan 8.360 nan 0.000 0.491 76 L N 0.297 121.491 121.223 -0.048 0.000 2.217 76 L HA -0.107 4.233 4.340 -0.000 0.000 0.211 76 L C 2.160 179.023 176.870 -0.012 0.000 1.107 76 L CA 0.807 55.634 54.840 -0.022 0.000 0.783 76 L CB 0.003 42.061 42.059 -0.001 0.000 0.919 76 L HN -0.116 nan 8.230 nan 0.000 0.442 77 V N -0.605 119.297 119.914 -0.020 0.000 2.358 77 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 77 V C 2.343 178.433 176.094 -0.007 0.000 1.047 77 V CA 1.747 64.041 62.300 -0.011 0.000 1.035 77 V CB -0.703 31.108 31.823 -0.019 0.000 0.658 77 V HN 0.426 nan 8.190 nan 0.000 0.452 78 K N 0.391 120.783 120.400 -0.013 0.000 2.362 78 K HA -0.066 4.253 4.320 -0.000 0.000 0.200 78 K C 2.282 178.880 176.600 -0.005 0.000 1.046 78 K CA 1.289 57.572 56.287 -0.007 0.000 0.952 78 K CB -0.227 32.267 32.500 -0.010 0.000 0.753 78 K HN 0.405 nan 8.250 nan 0.000 0.466 79 S N 1.537 117.232 115.700 -0.007 0.000 2.399 79 S HA -0.059 4.410 4.470 -0.000 0.000 0.231 79 S C 1.787 176.387 174.600 -0.000 0.000 1.022 79 S CA 0.980 59.178 58.200 -0.005 0.000 0.983 79 S CB -0.141 63.055 63.200 -0.007 0.000 0.803 79 S HN 0.226 nan 8.310 nan 0.000 0.480 80 L N 1.791 123.015 121.223 0.002 0.000 2.395 80 L HA 0.053 4.393 4.340 -0.000 0.000 0.218 80 L C 1.158 178.032 176.870 0.007 0.000 1.130 80 L CA -0.038 54.805 54.840 0.006 0.000 0.826 80 L CB -0.926 41.138 42.059 0.008 0.000 0.941 80 L HN 0.520 nan 8.230 nan 0.000 0.451 81 C N -0.080 119.224 119.300 0.007 0.000 3.069 81 C HA -0.174 4.286 4.460 -0.000 0.000 0.249 81 C C 0.545 175.543 174.990 0.013 0.000 1.370 81 C CA -1.584 57.439 59.018 0.009 0.000 2.276 81 C CB -3.553 24.191 27.740 0.006 0.000 1.466 81 C HN 0.212 nan 8.230 nan 0.000 0.470 82 L N 2.148 123.381 121.223 0.017 0.000 2.452 82 L HA 0.607 4.947 4.340 -0.000 0.000 0.267 82 L C 1.609 178.493 176.870 0.025 0.000 1.188 82 L CA 1.485 56.338 54.840 0.021 0.000 0.821 82 L CB -0.108 41.967 42.059 0.027 0.000 1.102 82 L HN 0.755 nan 8.230 nan 0.000 0.470 83 G N 1.363 110.177 108.800 0.023 0.000 2.614 83 G HA2 0.226 4.186 3.960 -0.000 0.000 0.239 83 G HA3 0.226 4.186 3.960 -0.000 0.000 0.239 83 G C -1.832 173.090 174.900 0.037 0.000 1.240 83 G CA -0.720 44.394 45.100 0.023 0.000 0.842 83 G HN 0.592 nan 8.290 nan 0.000 0.584 84 P HA -0.100 nan 4.420 nan 0.000 0.217 84 P C 2.155 179.498 177.300 0.072 0.000 1.150 84 P CA 2.145 65.276 63.100 0.050 0.000 0.832 84 P CB 0.044 31.759 31.700 0.025 0.000 0.787 85 T N -2.724 111.850 114.554 0.034 0.000 2.857 85 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 85 T C 1.730 176.485 174.700 0.091 0.000 1.048 85 T CA 0.620 62.737 62.100 0.029 0.000 1.139 85 T CB -1.149 67.703 68.868 -0.028 0.000 0.874 85 T HN -0.063 nan 8.240 nan 0.000 0.455 86 L N 0.077 121.339 121.223 0.066 0.000 2.156 86 L HA 0.374 4.714 4.340 -0.000 0.000 0.208 86 L C 2.142 179.063 176.870 0.086 0.000 1.095 86 L CA 0.976 55.855 54.840 0.065 0.000 0.770 86 L CB -0.580 41.502 42.059 0.039 0.000 0.914 86 L HN 0.223 nan 8.230 nan 0.000 0.439 87 I N -1.966 118.662 120.570 0.096 0.000 2.617 87 I HA -0.224 3.946 4.170 -0.000 0.000 0.256 87 I C 2.085 178.280 176.117 0.131 0.000 1.167 87 I CA 0.887 62.244 61.300 0.095 0.000 1.469 87 I CB -0.177 37.870 38.000 0.078 0.000 1.098 87 I HN 0.355 nan 8.210 nan 0.000 0.436 88 Y N 0.599 120.924 120.300 0.043 0.000 2.242 88 Y HA -0.232 4.318 4.550 -0.000 0.000 0.291 88 Y C 2.407 178.364 175.900 0.096 0.000 1.137 88 Y CA 2.105 60.244 58.100 0.064 0.000 1.181 88 Y CB -0.416 38.065 38.460 0.036 0.000 0.989 88 Y HN 0.114 nan 8.280 nan 0.000 0.527 89 T N 0.290 114.967 114.554 0.205 0.000 2.746 89 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 89 T C 2.104 176.870 174.700 0.110 0.000 1.039 89 T CA 1.339 63.523 62.100 0.141 0.000 1.142 89 T CB -0.662 68.264 68.868 0.096 0.000 0.866 89 T HN 0.465 nan 8.240 nan 0.000 0.444 90 A N 1.341 124.206 122.820 0.075 0.000 1.930 90 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 90 A C 2.221 179.822 177.584 0.028 0.000 1.175 90 A CA 1.754 53.822 52.037 0.052 0.000 0.627 90 A CB -0.448 18.578 19.000 0.044 0.000 0.815 90 A HN 0.438 nan 8.150 nan 0.000 0.443 91 K N -1.531 118.867 120.400 -0.002 0.000 2.097 91 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 91 K C 1.645 178.197 176.600 -0.080 0.000 1.050 91 K CA 1.401 57.654 56.287 -0.057 0.000 0.938 91 K CB -0.311 32.128 32.500 -0.101 0.000 0.718 91 K HN 0.410 nan 8.250 nan 0.000 0.442 92 F N 0.364 120.158 119.950 -0.259 0.000 2.206 92 F HA 0.045 4.572 4.527 -0.000 0.000 0.298 92 F C 1.815 177.594 175.800 -0.036 0.000 1.090 92 F CA 1.594 59.480 58.000 -0.189 0.000 1.323 92 F CB -0.411 38.455 39.000 -0.224 0.000 1.028 92 F HN 0.078 nan 8.300 nan 0.000 0.492 93 G N 0.518 109.370 108.800 0.088 0.000 2.443 93 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.219 93 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.219 93 G C 1.696 176.589 174.900 -0.011 0.000 1.131 93 G CA 1.154 46.281 45.100 0.046 0.000 0.775 93 G HN 0.464 nan 8.290 nan 0.000 0.547 94 I N 0.344 120.893 120.570 -0.036 0.000 2.277 94 I HA -0.087 4.083 4.170 -0.000 0.000 0.243 94 I C 2.648 178.722 176.117 -0.071 0.000 1.094 94 I CA 0.495 61.768 61.300 -0.046 0.000 1.393 94 I CB -0.137 37.836 38.000 -0.046 0.000 1.078 94 I HN 0.015 nan 8.210 nan 0.000 0.417 95 V N 0.186 120.034 119.914 -0.110 0.000 2.548 95 V HA -0.243 3.876 4.120 -0.000 0.000 0.249 95 V C 2.274 178.296 176.094 -0.121 0.000 1.055 95 V CA 1.402 63.631 62.300 -0.118 0.000 1.065 95 V CB -0.901 30.848 31.823 -0.123 0.000 0.681 95 V HN 0.301 nan 8.190 nan 0.000 0.462 96 F N 2.787 122.521 119.950 -0.361 0.000 2.091 96 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 96 F C 0.232 175.975 175.800 -0.095 0.000 1.103 96 F CA 2.201 60.001 58.000 -0.334 0.000 1.228 96 F CB -1.242 37.436 39.000 -0.537 0.000 0.984 96 F HN 0.240 nan 8.300 nan 0.000 0.477 97 P HA -0.135 nan 4.420 nan 0.000 0.222 97 P C 2.252 179.548 177.300 -0.006 0.000 1.153 97 P CA 1.087 64.177 63.100 -0.017 0.000 0.798 97 P CB -0.237 31.469 31.700 0.010 0.000 0.796 98 L N -0.951 120.245 121.223 -0.045 0.000 2.056 98 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 98 L C 2.155 178.994 176.870 -0.052 0.000 1.078 98 L CA 1.902 56.709 54.840 -0.054 0.000 0.749 98 L CB -0.833 41.175 42.059 -0.086 0.000 0.901 98 L HN -0.039 nan 8.230 nan 0.000 0.433 99 M N -1.465 118.093 119.600 -0.070 0.000 2.236 99 M HA -0.201 4.278 4.480 -0.000 0.000 0.266 99 M C 2.252 178.580 176.300 0.047 0.000 1.070 99 M CA 1.244 56.504 55.300 -0.067 0.000 1.137 99 M CB -1.208 31.409 32.600 0.029 0.000 1.378 99 M HN 0.258 nan 8.290 nan 0.000 0.426 100 Y N 0.359 120.596 120.300 -0.104 0.000 2.165 100 Y HA -0.320 4.230 4.550 -0.000 0.000 0.286 100 Y C 2.603 178.540 175.900 0.062 0.000 1.155 100 Y CA 2.469 60.535 58.100 -0.056 0.000 1.164 100 Y CB -0.538 37.788 38.460 -0.224 0.000 0.978 100 Y HN 0.358 nan 8.280 nan 0.000 0.513 101 H N -0.908 118.192 119.070 0.051 0.000 2.462 101 H HA -0.030 4.526 4.556 -0.000 0.000 0.292 101 H C 1.960 177.237 175.328 -0.084 0.000 1.049 101 H CA 1.899 57.923 56.048 -0.040 0.000 1.334 101 H CB -0.063 29.632 29.762 -0.111 0.000 1.404 101 H HN 0.337 nan 8.280 nan 0.000 0.544 102 T N -0.800 113.676 114.554 -0.130 0.000 2.732 102 T HA -0.150 4.199 4.350 -0.000 0.000 0.261 102 T C 1.552 176.053 174.700 -0.332 0.000 1.040 102 T CA 1.498 63.418 62.100 -0.300 0.000 1.145 102 T CB -0.454 68.138 68.868 -0.461 0.000 0.866 102 T HN 0.473 nan 8.240 nan 0.000 0.427 103 W N 1.802 122.998 121.300 -0.173 0.000 2.379 103 W HA 0.024 4.684 4.660 -0.000 0.000 0.307 103 W C 2.546 178.905 176.519 -0.267 0.000 1.200 103 W CA 0.477 57.702 57.345 -0.201 0.000 1.297 103 W CB -0.435 28.911 29.460 -0.190 0.000 1.140 103 W HN 0.268 nan 8.180 nan 0.000 0.507 104 N N 0.194 118.825 118.700 -0.115 0.000 2.289 104 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 104 N C 1.958 177.337 175.510 -0.217 0.000 1.016 104 N CA 1.093 54.005 53.050 -0.230 0.000 0.872 104 N CB -0.430 37.868 38.487 -0.315 0.000 0.973 104 N HN 0.178 nan 8.380 nan 0.000 0.433 105 G N 1.302 110.000 108.800 -0.170 0.000 2.418 105 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 105 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 105 G C 1.521 176.313 174.900 -0.180 0.000 1.158 105 G CA 0.452 45.446 45.100 -0.176 0.000 0.771 105 G HN 0.270 nan 8.290 nan 0.000 0.545 106 I N 0.016 120.483 120.570 -0.172 0.000 2.226 106 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 106 I C 2.811 178.770 176.117 -0.263 0.000 1.100 106 I CA 1.190 62.397 61.300 -0.155 0.000 1.374 106 I CB -0.244 37.721 38.000 -0.058 0.000 1.057 106 I HN 0.101 nan 8.210 nan 0.000 0.413 107 R N 0.167 120.439 120.500 -0.379 0.000 2.081 107 R HA -0.213 4.126 4.340 -0.000 0.000 0.235 107 R C 2.364 177.885 176.300 -1.298 0.000 1.131 107 R CA 1.738 57.390 56.100 -0.746 0.000 0.960 107 R CB -0.268 29.595 30.300 -0.729 0.000 0.856 107 R HN 0.380 nan 8.270 nan 0.000 0.436 108 H N -0.305 118.173 119.070 -0.987 0.000 2.353 108 H HA -0.064 4.492 4.556 -0.000 0.000 0.300 108 H C 1.882 177.040 175.328 -0.284 0.000 1.090 108 H CA 1.934 57.596 56.048 -0.643 0.000 1.327 108 H CB 0.066 29.615 29.762 -0.354 0.000 1.383 108 H HN 0.139 nan 8.280 nan 0.000 0.508 109 L N -0.305 120.834 121.223 -0.140 0.000 2.217 109 L HA -0.116 4.223 4.340 -0.000 0.000 0.211 109 L C 1.949 178.775 176.870 -0.072 0.000 1.107 109 L CA 0.674 55.474 54.840 -0.066 0.000 0.783 109 L CB -0.138 41.878 42.059 -0.072 0.000 0.919 109 L HN 0.335 nan 8.230 nan 0.000 0.442 110 I N -1.499 118.964 120.570 -0.178 0.000 2.315 110 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 110 I C 2.117 178.246 176.117 0.019 0.000 1.117 110 I CA 0.979 62.208 61.300 -0.118 0.000 1.404 110 I CB -0.298 37.589 38.000 -0.189 0.000 1.071 110 I HN 0.386 nan 8.210 nan 0.000 0.419 111 W N 1.291 122.562 121.300 -0.048 0.000 2.374 111 W HA -0.153 4.507 4.660 -0.000 0.000 0.288 111 W C 2.165 178.668 176.519 -0.027 0.000 1.218 111 W CA 0.617 57.928 57.345 -0.056 0.000 1.245 111 W CB -1.189 28.208 29.460 -0.105 0.000 1.126 111 W HN 0.241 nan 8.180 nan 0.000 0.545 112 D N -0.065 120.454 120.400 0.198 0.000 2.219 112 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 112 D C 2.161 178.508 176.300 0.078 0.000 0.970 112 D CA 0.983 55.055 54.000 0.121 0.000 0.851 112 D CB -0.423 40.429 40.800 0.088 0.000 0.943 112 D HN 0.122 nan 8.370 nan 0.000 0.488 113 L N -0.446 120.818 121.223 0.068 0.000 2.313 113 L HA 0.127 4.467 4.340 -0.000 0.000 0.214 113 L C 1.750 178.653 176.870 0.055 0.000 1.119 113 L CA 1.138 56.007 54.840 0.047 0.000 0.809 113 L CB -0.165 41.912 42.059 0.031 0.000 0.933 113 L HN 0.215 nan 8.230 nan 0.000 0.449 114 G N -1.210 107.640 108.800 0.084 0.000 2.148 114 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.203 114 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.203 114 G C 0.319 175.265 174.900 0.077 0.000 0.993 114 G CA -0.367 44.775 45.100 0.071 0.000 0.661 114 G HN 0.263 nan 8.290 nan 0.000 0.518 115 K N 0.002 120.468 120.400 0.109 0.000 2.164 115 K HA 0.568 4.888 4.320 -0.000 0.000 0.258 115 K C 0.997 177.703 176.600 0.177 0.000 0.951 115 K CA -0.265 56.083 56.287 0.101 0.000 0.844 115 K CB 1.783 34.321 32.500 0.063 0.000 1.099 115 K HN 1.269 nan 8.250 nan 0.000 0.435 116 G N 2.149 111.027 108.800 0.130 0.000 2.212 116 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.255 116 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.255 116 G C 0.121 175.110 174.900 0.149 0.000 1.062 116 G CA -0.255 44.942 45.100 0.161 0.000 0.815 116 G HN 0.569 nan 8.290 nan 0.000 0.497 117 L N 1.127 122.366 121.223 0.027 0.000 2.848 117 L HA 0.301 4.641 4.340 -0.000 0.000 0.240 117 L C 1.384 178.192 176.870 -0.104 0.000 1.232 117 L CA 0.402 55.170 54.840 -0.119 0.000 1.031 117 L CB -0.065 41.913 42.059 -0.134 0.000 1.338 117 L HN 0.485 nan 8.230 nan 0.000 0.509 118 T N -4.840 109.686 114.554 -0.048 0.000 2.952 118 T HA 0.368 4.718 4.350 -0.000 0.000 0.286 118 T C 1.418 176.099 174.700 -0.033 0.000 1.024 118 T CA -0.810 61.267 62.100 -0.039 0.000 1.029 118 T CB 2.154 71.013 68.868 -0.015 0.000 1.094 118 T HN -0.202 nan 8.240 nan 0.000 0.515 119 I N 1.803 122.356 120.570 -0.028 0.000 2.163 119 I HA -0.043 4.126 4.170 -0.000 0.000 0.243 119 I C -0.266 175.854 176.117 0.005 0.000 1.085 119 I CA 0.890 62.181 61.300 -0.015 0.000 1.347 119 I CB -2.197 35.796 38.000 -0.011 0.000 1.044 119 I HN 0.633 nan 8.210 nan 0.000 0.408 120 P HA -0.169 nan 4.420 nan 0.000 0.218 120 P C 1.594 178.910 177.300 0.027 0.000 1.149 120 P CA 1.409 64.518 63.100 0.016 0.000 0.817 120 P CB -0.080 31.628 31.700 0.012 0.000 0.785 121 Q N -1.090 118.728 119.800 0.031 0.000 2.187 121 Q HA -0.035 4.305 4.340 -0.000 0.000 0.199 121 Q C 2.087 178.139 176.000 0.087 0.000 0.957 121 Q CA 0.647 56.483 55.803 0.055 0.000 0.857 121 Q CB -0.406 28.370 28.738 0.063 0.000 0.929 121 Q HN 0.132 nan 8.270 nan 0.000 0.453 122 L N 0.038 121.305 121.223 0.073 0.000 2.083 122 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 122 L C 2.203 179.134 176.870 0.101 0.000 1.083 122 L CA 1.857 56.758 54.840 0.101 0.000 0.752 122 L CB -0.985 41.082 42.059 0.013 0.000 0.899 122 L HN 0.211 nan 8.230 nan 0.000 0.433 123 T N -1.992 112.602 114.554 0.068 0.000 2.896 123 T HA -0.132 4.217 4.350 -0.000 0.000 0.263 123 T C 1.842 176.574 174.700 0.054 0.000 1.050 123 T CA 0.810 62.948 62.100 0.063 0.000 1.140 123 T CB -0.040 68.858 68.868 0.049 0.000 0.877 123 T HN 0.328 nan 8.240 nan 0.000 0.457 124 Q N 1.278 121.105 119.800 0.045 0.000 1.967 124 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 124 Q C 2.834 178.846 176.000 0.020 0.000 0.985 124 Q CA 1.874 57.694 55.803 0.029 0.000 0.839 124 Q CB -0.287 28.465 28.738 0.024 0.000 0.906 124 Q HN 0.646 nan 8.270 nan 0.000 0.423 125 S N -0.187 115.532 115.700 0.031 0.000 2.419 125 S HA -0.105 4.364 4.470 -0.000 0.000 0.233 125 S C 1.971 176.568 174.600 -0.005 0.000 1.016 125 S CA 1.069 59.271 58.200 0.003 0.000 0.974 125 S CB -0.637 62.572 63.200 0.014 0.000 0.786 125 S HN 0.473 nan 8.310 nan 0.000 0.492 126 G N 1.308 110.136 108.800 0.047 0.000 2.402 126 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.216 126 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.216 126 G C 1.413 176.335 174.900 0.036 0.000 1.162 126 G CA 0.910 46.044 45.100 0.057 0.000 0.777 126 G HN 0.484 nan 8.290 nan 0.000 0.539 127 V N 0.454 120.387 119.914 0.031 0.000 2.427 127 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 127 V C 3.007 179.087 176.094 -0.022 0.000 1.051 127 V CA 1.184 63.497 62.300 0.021 0.000 1.048 127 V CB -0.039 31.798 31.823 0.024 0.000 0.666 127 V HN 0.238 nan 8.190 nan 0.000 0.456 128 V N -0.308 119.576 119.914 -0.049 0.000 2.295 128 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 128 V C 2.426 178.412 176.094 -0.180 0.000 1.049 128 V CA 1.975 64.210 62.300 -0.109 0.000 1.024 128 V CB -0.432 31.326 31.823 -0.107 0.000 0.648 128 V HN 0.404 nan 8.190 nan 0.000 0.447 129 V N -0.619 119.206 119.914 -0.148 0.000 2.295 129 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 129 V C 2.365 178.376 176.094 -0.139 0.000 1.049 129 V CA 2.105 64.299 62.300 -0.177 0.000 1.024 129 V CB -0.525 31.216 31.823 -0.137 0.000 0.648 129 V HN 0.452 nan 8.190 nan 0.000 0.447 130 L N -0.647 120.556 121.223 -0.034 0.000 2.042 130 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 130 L C 2.182 179.067 176.870 0.025 0.000 1.076 130 L CA 1.871 56.749 54.840 0.062 0.000 0.749 130 L CB -0.407 41.720 42.059 0.114 0.000 0.893 130 L HN 0.184 nan 8.230 nan 0.000 0.432 131 I N -1.142 119.405 120.570 -0.038 0.000 2.286 131 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 131 I C 2.386 178.426 176.117 -0.127 0.000 1.104 131 I CA 1.224 62.494 61.300 -0.049 0.000 1.397 131 I CB -0.893 37.073 38.000 -0.056 0.000 1.072 131 I HN 0.251 nan 8.210 nan 0.000 0.417 132 L N 0.191 121.233 121.223 -0.302 0.000 2.265 132 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 132 L C 2.409 179.030 176.870 -0.416 0.000 1.117 132 L CA 1.107 55.602 54.840 -0.575 0.000 0.782 132 L CB -0.541 40.781 42.059 -1.228 0.000 0.914 132 L HN 0.245 nan 8.230 nan 0.000 0.441 133 T N -1.161 113.285 114.554 -0.180 0.000 2.809 133 T HA -0.108 4.242 4.350 -0.000 0.000 0.260 133 T C 1.957 176.710 174.700 0.088 0.000 1.039 133 T CA 1.133 63.249 62.100 0.026 0.000 1.141 133 T CB -0.024 68.850 68.868 0.009 0.000 0.869 133 T HN 0.060 nan 8.240 nan 0.000 0.437 134 V N 1.635 121.638 119.914 0.149 0.000 2.343 134 V HA -0.093 4.026 4.120 -0.000 0.000 0.247 134 V C 2.424 178.661 176.094 0.238 0.000 1.051 134 V CA 1.474 63.949 62.300 0.291 0.000 1.036 134 V CB -0.688 31.290 31.823 0.258 0.000 0.654 134 V HN 0.403 nan 8.190 nan 0.000 0.451 135 L N 0.678 121.978 121.223 0.128 0.000 2.072 135 L HA -0.096 4.243 4.340 -0.000 0.000 0.205 135 L C 2.750 179.703 176.870 0.138 0.000 1.079 135 L CA 1.656 56.562 54.840 0.110 0.000 0.752 135 L CB -0.690 41.389 42.059 0.033 0.000 0.906 135 L HN 0.521 nan 8.230 nan 0.000 0.436 136 S N -1.476 114.314 115.700 0.150 0.000 2.383 136 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 136 S C 2.085 176.789 174.600 0.173 0.000 1.026 136 S CA 1.261 59.589 58.200 0.214 0.000 0.981 136 S CB -0.359 63.098 63.200 0.428 0.000 0.818 136 S HN 0.277 nan 8.310 nan 0.000 0.472 137 S N 1.241 117.038 115.700 0.162 0.000 2.383 137 S HA 0.039 4.509 4.470 -0.000 0.000 0.227 137 S C 1.922 176.636 174.600 0.190 0.000 1.026 137 S CA 1.101 59.353 58.200 0.087 0.000 0.981 137 S CB -0.473 62.725 63.200 -0.004 0.000 0.818 137 S HN 0.420 nan 8.310 nan 0.000 0.472 138 V N 1.521 121.636 119.914 0.334 0.000 2.427 138 V HA -0.077 4.043 4.120 -0.000 0.000 0.248 138 V C 2.513 178.760 176.094 0.256 0.000 1.051 138 V CA 1.802 64.330 62.300 0.380 0.000 1.048 138 V CB -1.255 30.776 31.823 0.346 0.000 0.666 138 V HN 0.582 nan 8.190 nan 0.000 0.456 139 G N -1.044 107.870 108.800 0.189 0.000 2.559 139 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.216 139 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.216 139 G C 1.425 176.396 174.900 0.119 0.000 1.126 139 G CA 0.520 45.707 45.100 0.144 0.000 0.778 139 G HN 0.490 nan 8.290 nan 0.000 0.543 140 L N -0.637 120.651 121.223 0.107 0.000 2.609 140 L HA 0.313 4.652 4.340 -0.000 0.000 0.230 140 L C 2.982 179.873 176.870 0.035 0.000 1.064 140 L CA 0.608 55.484 54.840 0.060 0.000 0.873 140 L CB 0.124 42.201 42.059 0.029 0.000 1.139 140 L HN 0.181 nan 8.230 nan 0.000 0.490 141 A N 0.278 123.114 122.820 0.026 0.000 1.969 141 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 141 A C 2.025 179.606 177.584 -0.005 0.000 1.169 141 A CA 1.608 53.565 52.037 -0.133 0.000 0.635 141 A CB -0.352 18.447 19.000 -0.335 0.000 0.810 141 A HN 0.319 nan 8.150 nan 0.000 0.445 142 A N -1.659 121.298 122.820 0.228 0.000 2.423 142 A HA 0.514 4.834 4.320 -0.000 0.000 0.246 142 A C 0.961 178.645 177.584 0.165 0.000 1.278 142 A CA -0.267 51.958 52.037 0.313 0.000 0.903 142 A CB -0.299 18.909 19.000 0.348 0.000 0.997 142 A HN 0.412 nan 8.150 nan 0.000 0.510 143 M N 0.000 119.668 119.600 0.114 0.000 2.572 143 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 143 M CA 0.000 55.348 55.300 0.080 0.000 0.988 143 M CB 0.000 32.635 32.600 0.057 0.000 1.302 143 M HN 0.000 nan 8.290 nan 0.000 0.411