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 2wmy_1_D DATA FIRST_RESID 4 DATA SEQUENCE LMFDSILVIC TGNICRSPIG ERLLRRLLPS KKINSAGVGA LVDHTADESA DATA SEQUENCE IRVAEKNGLC LKGHRGTKFT SALARQYDLL LVMEYSHLEQ ISRIAPEARG DATA SEQUENCE KTMLFGHWLD SKEIPDPYRM SDEAFDSVYQ LLEQASKRWA EKL 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.920 176.870 0.083 0.000 1.165 4 L CA 0.000 54.901 54.840 0.101 0.000 0.813 4 L CB 0.000 42.170 42.059 0.185 0.000 0.961 5 M N 3.087 122.687 119.600 0.001 0.000 3.511 5 M HA -0.321 4.159 4.480 -0.001 0.000 0.280 5 M C -0.018 176.181 176.300 -0.169 0.000 0.799 5 M CA 2.396 57.587 55.300 -0.181 0.000 0.938 5 M CB -0.654 31.659 32.600 -0.479 0.000 1.512 5 M HN 0.386 nan 8.290 nan 0.000 0.560 6 F N 0.500 120.466 119.950 0.027 0.000 2.490 6 F HA 0.087 4.613 4.527 -0.000 0.000 0.357 6 F C 1.317 177.122 175.800 0.009 0.000 1.166 6 F CA -0.040 57.971 58.000 0.017 0.000 1.116 6 F CB -0.193 38.818 39.000 0.019 0.000 1.171 6 F HN 0.247 nan 8.300 nan 0.000 0.576 7 D N 0.768 121.233 120.400 0.107 0.000 2.324 7 D HA 0.013 4.652 4.640 -0.001 0.000 0.212 7 D C 0.157 176.496 176.300 0.065 0.000 0.984 7 D CA 0.741 54.780 54.000 0.065 0.000 0.885 7 D CB 0.550 41.356 40.800 0.011 0.000 0.996 7 D HN 0.298 nan 8.370 nan 0.000 0.505 8 S N 0.114 115.858 115.700 0.073 0.000 2.449 8 S HA 0.563 5.033 4.470 -0.001 0.000 0.310 8 S C -0.045 174.698 174.600 0.239 0.000 1.096 8 S CA -0.621 57.636 58.200 0.094 0.000 1.095 8 S CB 1.867 65.004 63.200 -0.105 0.000 1.007 8 S HN 0.064 nan 8.310 nan 0.000 0.474 9 I N 3.167 123.908 120.570 0.286 0.000 2.466 9 I HA 0.400 4.569 4.170 -0.001 0.000 0.289 9 I C -1.249 174.923 176.117 0.092 0.000 1.026 9 I CA -0.862 60.530 61.300 0.152 0.000 1.078 9 I CB 1.820 39.810 38.000 -0.018 0.000 1.249 9 I HN 0.370 nan 8.210 nan 0.000 0.429 10 L N 8.161 129.325 121.223 -0.098 0.000 2.294 10 L HA 0.497 4.837 4.340 -0.001 0.000 0.283 10 L C -0.690 176.069 176.870 -0.185 0.000 1.015 10 L CA -0.393 54.229 54.840 -0.363 0.000 0.831 10 L CB 1.496 43.168 42.059 -0.645 0.000 1.217 10 L HN 0.300 nan 8.230 nan 0.000 0.420 11 V N 6.874 126.713 119.914 -0.126 0.000 2.406 11 V HA 0.420 4.539 4.120 -0.001 0.000 0.272 11 V C 0.249 176.275 176.094 -0.114 0.000 1.043 11 V CA -0.196 62.074 62.300 -0.050 0.000 0.915 11 V CB 0.961 32.809 31.823 0.041 0.000 0.988 11 V HN 0.581 nan 8.190 nan 0.000 0.466 12 I N 5.364 125.836 120.570 -0.163 0.000 2.465 12 I HA 0.567 4.737 4.170 -0.001 0.000 0.291 12 I C 0.409 176.305 176.117 -0.368 0.000 1.014 12 I CA -0.384 60.751 61.300 -0.275 0.000 1.093 12 I CB 1.690 39.443 38.000 -0.411 0.000 1.267 12 I HN 0.864 nan 8.210 nan 0.000 0.431 13 C N 1.959 121.038 119.300 -0.368 0.000 3.925 13 C HA 0.608 5.067 4.460 -0.001 0.000 0.259 13 C C 1.423 176.138 174.990 -0.459 0.000 3.437 13 C CA 0.082 58.846 59.018 -0.424 0.000 1.834 13 C CB 1.274 28.896 27.740 -0.196 0.000 3.946 13 C HN 0.752 nan 8.230 nan 0.000 0.494 14 T N 0.373 114.828 114.554 -0.164 0.000 3.082 14 T HA 0.252 4.601 4.350 -0.001 0.000 0.235 14 T C 1.827 176.467 174.700 -0.099 0.000 0.991 14 T CA 1.105 63.168 62.100 -0.061 0.000 1.220 14 T CB -0.983 67.931 68.868 0.076 0.000 0.909 14 T HN 0.930 nan 8.240 nan 0.000 0.424 15 G N 1.035 109.752 108.800 -0.138 0.000 2.511 15 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.217 15 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.217 15 G C 0.614 175.450 174.900 -0.106 0.000 1.133 15 G CA 0.522 45.511 45.100 -0.184 0.000 0.792 15 G HN 0.690 nan 8.290 nan 0.000 0.539 16 N N -0.434 118.222 118.700 -0.075 0.000 2.735 16 N HA -0.207 4.532 4.740 -0.001 0.000 0.248 16 N C 0.993 176.575 175.510 0.119 0.000 1.083 16 N CA 0.876 53.934 53.050 0.013 0.000 0.703 16 N CB -0.820 37.697 38.487 0.050 0.000 1.005 16 N HN 0.640 nan 8.380 nan 0.000 0.550 17 I N -5.592 114.982 120.570 0.007 0.000 4.655 17 I HA 0.292 4.461 4.170 -0.001 0.000 0.333 17 I C 1.207 177.331 176.117 0.012 0.000 1.312 17 I CA -0.489 60.838 61.300 0.046 0.000 1.270 17 I CB 0.248 38.280 38.000 0.054 0.000 1.318 17 I HN 0.083 nan 8.210 nan 0.000 0.456 18 C N 0.788 120.083 119.300 -0.008 0.000 3.030 18 C HA 0.333 4.792 4.460 -0.001 0.000 0.232 18 C C 2.624 177.595 174.990 -0.032 0.000 2.248 18 C CA 0.189 59.248 59.018 0.068 0.000 1.528 18 C CB -0.228 27.587 27.740 0.124 0.000 1.255 18 C HN 0.327 nan 8.230 nan 0.000 0.775 19 R N 2.205 122.647 120.500 -0.097 0.000 2.055 19 R HA -0.094 4.246 4.340 -0.001 0.000 0.228 19 R C 2.389 178.551 176.300 -0.230 0.000 1.143 19 R CA 1.988 57.984 56.100 -0.173 0.000 0.945 19 R CB -0.502 29.680 30.300 -0.198 0.000 0.841 19 R HN 0.692 nan 8.270 nan 0.000 0.429 20 S N 0.588 116.164 115.700 -0.206 0.000 2.399 20 S HA -0.009 4.461 4.470 -0.001 0.000 0.231 20 S C -1.076 173.427 174.600 -0.161 0.000 1.022 20 S CA 0.671 58.755 58.200 -0.193 0.000 0.983 20 S CB -1.066 62.048 63.200 -0.143 0.000 0.803 20 S HN 0.112 nan 8.310 nan 0.000 0.480 21 P HA 0.043 nan 4.420 nan 0.000 0.217 21 P C 1.405 178.612 177.300 -0.154 0.000 1.150 21 P CA 0.890 63.805 63.100 -0.309 0.000 0.832 21 P CB -0.131 31.157 31.700 -0.686 0.000 0.787 22 I N -1.102 119.390 120.570 -0.129 0.000 2.333 22 I HA -0.084 4.085 4.170 -0.001 0.000 0.246 22 I C 2.476 178.533 176.117 -0.099 0.000 1.106 22 I CA 1.536 62.799 61.300 -0.061 0.000 1.411 22 I CB -1.144 36.847 38.000 -0.015 0.000 1.082 22 I HN -0.003 nan 8.210 nan 0.000 0.420 23 G N 0.501 109.179 108.800 -0.203 0.000 2.418 23 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.217 23 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.217 23 G C 1.526 176.474 174.900 0.081 0.000 1.158 23 G CA 0.761 45.753 45.100 -0.180 0.000 0.771 23 G HN 0.462 nan 8.290 nan 0.000 0.545 24 E N 0.189 120.404 120.200 0.026 0.000 2.058 24 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 24 E C 2.563 179.203 176.600 0.067 0.000 0.997 24 E CA 0.829 57.266 56.400 0.061 0.000 0.801 24 E CB -0.024 29.698 29.700 0.037 0.000 0.746 24 E HN 0.163 nan 8.360 nan 0.000 0.450 25 R N 0.211 120.740 120.500 0.049 0.000 2.115 25 R HA 0.001 4.340 4.340 -0.001 0.000 0.226 25 R C 2.526 178.868 176.300 0.070 0.000 1.100 25 R CA 0.533 56.669 56.100 0.060 0.000 0.980 25 R CB -0.694 29.642 30.300 0.059 0.000 0.875 25 R HN 0.332 nan 8.270 nan 0.000 0.445 26 L N 0.353 121.617 121.223 0.068 0.000 2.027 26 L HA -0.120 4.220 4.340 -0.001 0.000 0.206 26 L C 2.450 179.372 176.870 0.087 0.000 1.074 26 L CA 1.119 56.002 54.840 0.071 0.000 0.745 26 L CB -0.511 41.575 42.059 0.046 0.000 0.898 26 L HN 0.075 nan 8.230 nan 0.000 0.433 27 L N -0.649 120.640 121.223 0.109 0.000 2.046 27 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 27 L C 2.857 179.766 176.870 0.064 0.000 1.077 27 L CA 1.295 56.185 54.840 0.084 0.000 0.747 27 L CB -0.438 41.666 42.059 0.075 0.000 0.896 27 L HN 0.212 nan 8.230 nan 0.000 0.432 28 R N -0.475 120.064 120.500 0.066 0.000 2.127 28 R HA -0.193 4.146 4.340 -0.001 0.000 0.238 28 R C 2.376 178.709 176.300 0.054 0.000 1.134 28 R CA 1.257 57.392 56.100 0.059 0.000 0.975 28 R CB -0.279 30.058 30.300 0.061 0.000 0.865 28 R HN 0.267 nan 8.270 nan 0.000 0.447 29 R N 0.602 121.137 120.500 0.057 0.000 2.115 29 R HA -0.048 4.292 4.340 -0.001 0.000 0.230 29 R C 1.691 178.019 176.300 0.047 0.000 1.111 29 R CA 1.068 57.200 56.100 0.053 0.000 0.976 29 R CB 0.102 30.437 30.300 0.059 0.000 0.870 29 R HN 0.190 nan 8.270 nan 0.000 0.445 30 L N -0.371 120.882 121.223 0.049 0.000 2.515 30 L HA 0.173 4.512 4.340 -0.001 0.000 0.223 30 L C 0.390 177.285 176.870 0.040 0.000 1.079 30 L CA 0.135 55.001 54.840 0.044 0.000 0.857 30 L CB 0.491 42.578 42.059 0.047 0.000 1.050 30 L HN 0.062 nan 8.230 nan 0.000 0.476 31 L N 0.456 121.705 121.223 0.043 0.000 2.637 31 L HA 0.263 4.602 4.340 -0.001 0.000 0.241 31 L C -1.763 175.131 176.870 0.041 0.000 1.398 31 L CA -1.173 53.692 54.840 0.042 0.000 0.895 31 L CB 0.757 42.842 42.059 0.043 0.000 1.183 31 L HN -0.141 nan 8.230 nan 0.000 0.497 32 P HA -0.166 nan 4.420 nan 0.000 0.216 32 P C 1.527 178.848 177.300 0.034 0.000 1.150 32 P CA 1.244 64.365 63.100 0.036 0.000 0.837 32 P CB 0.239 31.957 31.700 0.031 0.000 0.786 33 S N -2.070 113.649 115.700 0.031 0.000 2.561 33 S HA 0.041 4.510 4.470 -0.001 0.000 0.225 33 S C 0.756 175.375 174.600 0.030 0.000 0.977 33 S CA 0.269 58.485 58.200 0.028 0.000 0.926 33 S CB -0.656 62.558 63.200 0.024 0.000 0.769 33 S HN 0.132 nan 8.310 nan 0.000 0.533 34 K N 1.766 122.189 120.400 0.039 0.000 2.143 34 K HA 0.300 4.620 4.320 -0.001 0.000 0.272 34 K C -0.411 176.220 176.600 0.052 0.000 1.001 34 K CA -0.572 55.743 56.287 0.046 0.000 0.915 34 K CB 1.127 33.660 32.500 0.055 0.000 1.047 34 K HN 0.088 nan 8.250 nan 0.000 0.458 35 K N 4.068 124.499 120.400 0.051 0.000 2.315 35 K HA 0.150 4.469 4.320 -0.001 0.000 0.291 35 K C -0.876 175.815 176.600 0.152 0.000 1.074 35 K CA 0.028 56.358 56.287 0.072 0.000 0.936 35 K CB 0.044 32.553 32.500 0.014 0.000 1.049 35 K HN 0.474 nan 8.250 nan 0.000 0.471 36 I N 4.716 125.374 120.570 0.146 0.000 2.418 36 I HA 0.303 4.473 4.170 -0.001 0.000 0.287 36 I C -0.349 175.850 176.117 0.137 0.000 1.008 36 I CA -0.892 60.496 61.300 0.148 0.000 1.104 36 I CB 1.627 39.679 38.000 0.087 0.000 1.264 36 I HN 0.658 nan 8.210 nan 0.000 0.438 37 N N 3.266 122.032 118.700 0.110 0.000 3.038 37 N HA 0.612 5.352 4.740 -0.001 0.000 0.307 37 N C -1.087 174.390 175.510 -0.054 0.000 1.441 37 N CA -0.551 52.525 53.050 0.043 0.000 0.772 37 N CB 2.312 40.855 38.487 0.094 0.000 1.651 37 N HN 0.634 nan 8.380 nan 0.000 0.593 38 S N -1.198 114.486 115.700 -0.026 0.000 2.618 38 S HA 0.946 5.416 4.470 -0.001 0.000 0.277 38 S C -1.179 173.414 174.600 -0.013 0.000 1.138 38 S CA -0.650 57.533 58.200 -0.029 0.000 0.844 38 S CB 2.334 65.550 63.200 0.026 0.000 1.127 38 S HN 0.861 nan 8.310 nan 0.000 0.474 39 A N 0.052 122.860 122.820 -0.020 0.000 2.586 39 A HA 0.943 5.262 4.320 -0.001 0.000 0.290 39 A C -0.354 177.216 177.584 -0.023 0.000 1.086 39 A CA -0.448 51.599 52.037 0.017 0.000 0.665 39 A CB 0.787 19.839 19.000 0.088 0.000 1.279 39 A HN 1.939 nan 8.150 nan 0.000 0.423 40 G N -1.125 107.676 108.800 0.002 0.000 2.620 40 G HA2 0.636 4.595 3.960 -0.001 0.000 0.301 40 G HA3 0.636 4.595 3.960 -0.001 0.000 0.301 40 G C 0.430 175.325 174.900 -0.007 0.000 1.347 40 G CA 0.182 45.242 45.100 -0.068 0.000 0.971 40 G HN 1.863 nan 8.290 nan 0.000 0.488 41 V N -0.553 119.313 119.914 -0.080 0.000 3.461 41 V HA 0.388 4.507 4.120 -0.001 0.000 0.267 41 V C 1.243 177.349 176.094 0.021 0.000 1.186 41 V CA 1.265 63.568 62.300 0.005 0.000 1.154 41 V CB 0.125 31.924 31.823 -0.041 0.000 0.802 41 V HN 0.963 nan 8.190 nan 0.000 0.474 42 G N -0.028 108.764 108.800 -0.012 0.000 4.716 42 G HA2 0.616 4.575 3.960 -0.001 0.000 0.282 42 G HA3 0.616 4.575 3.960 -0.001 0.000 0.282 42 G C 0.311 175.177 174.900 -0.058 0.000 1.173 42 G CA 0.281 45.369 45.100 -0.020 0.000 0.913 42 G HN 0.747 nan 8.290 nan 0.000 0.566 43 A N 0.333 123.124 122.820 -0.048 0.000 2.483 43 A HA 0.528 4.847 4.320 -0.001 0.000 0.238 43 A C 0.301 177.812 177.584 -0.122 0.000 1.070 43 A CA 0.162 52.156 52.037 -0.071 0.000 0.770 43 A CB 0.275 19.254 19.000 -0.036 0.000 1.008 43 A HN 0.465 nan 8.150 nan 0.000 0.497 44 L N 3.516 124.636 121.223 -0.171 0.000 2.315 44 L HA 0.212 4.552 4.340 -0.001 0.000 0.278 44 L C -0.452 176.276 176.870 -0.235 0.000 1.088 44 L CA -0.602 54.035 54.840 -0.338 0.000 0.899 44 L CB 0.551 42.318 42.059 -0.487 0.000 1.277 44 L HN 0.442 nan 8.230 nan 0.000 0.431 45 V N 3.308 123.134 119.914 -0.147 0.000 2.529 45 V HA 0.023 4.143 4.120 -0.001 0.000 0.292 45 V C 0.627 176.757 176.094 0.060 0.000 1.028 45 V CA 0.346 62.623 62.300 -0.037 0.000 1.074 45 V CB 0.701 32.508 31.823 -0.028 0.000 0.958 45 V HN 0.852 nan 8.190 nan 0.000 0.481 46 D N 0.668 121.098 120.400 0.050 0.000 2.911 46 D HA -0.171 4.468 4.640 -0.001 0.000 0.199 46 D C 0.493 176.874 176.300 0.135 0.000 1.041 46 D CA 1.068 55.109 54.000 0.068 0.000 1.013 46 D CB -1.071 39.770 40.800 0.067 0.000 1.093 46 D HN 0.831 nan 8.370 nan 0.000 0.431 47 H N 0.642 119.702 119.070 -0.018 0.000 2.652 47 H HA 0.242 4.797 4.556 -0.001 0.000 0.349 47 H C 0.953 176.298 175.328 0.028 0.000 1.099 47 H CA 0.466 56.521 56.048 0.012 0.000 1.417 47 H CB 1.156 30.933 29.762 0.025 0.000 1.457 47 H HN -0.066 nan 8.280 nan 0.000 0.568 48 T N 1.386 116.004 114.554 0.107 0.000 2.748 48 T HA 0.258 4.607 4.350 -0.001 0.000 0.304 48 T C 0.348 175.179 174.700 0.218 0.000 1.041 48 T CA -0.450 61.728 62.100 0.129 0.000 1.033 48 T CB 0.259 69.166 68.868 0.066 0.000 0.995 48 T HN 0.706 nan 8.240 nan 0.000 0.536 49 A N 2.579 125.561 122.820 0.269 0.000 2.466 49 A HA 0.176 4.495 4.320 -0.001 0.000 0.238 49 A C 0.606 178.260 177.584 0.117 0.000 1.074 49 A CA -0.358 51.787 52.037 0.179 0.000 0.774 49 A CB -0.098 18.932 19.000 0.050 0.000 1.015 49 A HN 0.966 nan 8.150 nan 0.000 0.498 50 D N 0.547 121.018 120.400 0.119 0.000 2.472 50 D HA -0.064 4.576 4.640 -0.001 0.000 0.237 50 D C 1.035 177.351 176.300 0.026 0.000 1.141 50 D CA 0.455 54.532 54.000 0.128 0.000 0.875 50 D CB 0.579 41.522 40.800 0.239 0.000 1.192 50 D HN 0.731 nan 8.370 nan 0.000 0.450 51 E N 1.547 121.741 120.200 -0.010 0.000 2.085 51 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 51 E C 1.680 178.175 176.600 -0.175 0.000 0.994 51 E CA 1.059 57.417 56.400 -0.070 0.000 0.801 51 E CB 0.168 29.831 29.700 -0.061 0.000 0.743 51 E HN 0.366 nan 8.360 nan 0.000 0.453 52 S N -0.217 115.276 115.700 -0.346 0.000 2.428 52 S HA -0.061 4.409 4.470 -0.001 0.000 0.230 52 S C 1.780 176.002 174.600 -0.630 0.000 1.014 52 S CA 0.691 58.475 58.200 -0.693 0.000 0.957 52 S CB 0.052 62.406 63.200 -1.409 0.000 0.784 52 S HN 0.437 nan 8.310 nan 0.000 0.499 53 A N 1.482 124.127 122.820 -0.291 0.000 1.874 53 A HA 0.094 4.414 4.320 -0.001 0.000 0.214 53 A C 1.989 179.583 177.584 0.016 0.000 1.189 53 A CA 0.766 52.844 52.037 0.069 0.000 0.615 53 A CB -0.592 18.533 19.000 0.208 0.000 0.830 53 A HN 0.445 nan 8.150 nan 0.000 0.443 54 I N -0.589 119.967 120.570 -0.025 0.000 2.208 54 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 54 I C 2.703 178.789 176.117 -0.051 0.000 1.097 54 I CA 1.839 63.125 61.300 -0.023 0.000 1.363 54 I CB -0.285 37.703 38.000 -0.019 0.000 1.051 54 I HN 0.404 nan 8.210 nan 0.000 0.413 55 R N 0.609 121.053 120.500 -0.094 0.000 2.082 55 R HA -0.196 4.144 4.340 -0.001 0.000 0.234 55 R C 2.386 178.623 176.300 -0.106 0.000 1.136 55 R CA 2.045 58.083 56.100 -0.104 0.000 0.935 55 R CB -0.541 29.673 30.300 -0.142 0.000 0.842 55 R HN 0.228 nan 8.270 nan 0.000 0.430 56 V N 0.801 120.654 119.914 -0.103 0.000 2.626 56 V HA -0.134 3.986 4.120 -0.001 0.000 0.252 56 V C 2.162 178.090 176.094 -0.276 0.000 1.067 56 V CA 1.876 64.096 62.300 -0.134 0.000 1.081 56 V CB -0.197 31.628 31.823 0.003 0.000 0.686 56 V HN 0.577 nan 8.190 nan 0.000 0.468 57 A N -0.544 122.195 122.820 -0.135 0.000 1.840 57 A HA -0.207 4.113 4.320 -0.001 0.000 0.214 57 A C 2.067 179.583 177.584 -0.113 0.000 1.198 57 A CA 1.759 53.735 52.037 -0.102 0.000 0.608 57 A CB -0.707 18.328 19.000 0.058 0.000 0.839 57 A HN 0.564 nan 8.150 nan 0.000 0.443 58 E N -0.152 120.005 120.200 -0.071 0.000 2.130 58 E HA -0.234 4.116 4.350 -0.001 0.000 0.196 58 E C 1.948 178.502 176.600 -0.078 0.000 0.998 58 E CA 1.706 58.074 56.400 -0.053 0.000 0.806 58 E CB -0.179 29.497 29.700 -0.042 0.000 0.738 58 E HN 0.618 nan 8.360 nan 0.000 0.459 59 K N -0.122 120.206 120.400 -0.119 0.000 2.281 59 K HA -0.089 4.230 4.320 -0.001 0.000 0.203 59 K C 0.739 177.256 176.600 -0.139 0.000 1.046 59 K CA 1.286 57.500 56.287 -0.123 0.000 0.938 59 K CB 0.114 32.530 32.500 -0.139 0.000 0.737 59 K HN 0.082 nan 8.250 nan 0.000 0.458 60 N N -0.571 118.015 118.700 -0.191 0.000 2.200 60 N HA 0.071 4.811 4.740 -0.001 0.000 0.224 60 N C -0.086 175.411 175.510 -0.022 0.000 1.179 60 N CA 0.692 53.655 53.050 -0.147 0.000 0.877 60 N CB 1.524 39.800 38.487 -0.352 0.000 1.072 60 N HN 0.355 nan 8.380 nan 0.000 0.519 61 G N 1.522 110.311 108.800 -0.018 0.000 2.147 61 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.244 61 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.244 61 G C -0.349 174.580 174.900 0.049 0.000 1.005 61 G CA 0.021 45.132 45.100 0.019 0.000 0.713 61 G HN 0.285 nan 8.290 nan 0.000 0.515 62 L N 0.646 121.901 121.223 0.054 0.000 2.313 62 L HA 0.771 5.110 4.340 -0.001 0.000 0.283 62 L C 0.357 177.264 176.870 0.063 0.000 1.013 62 L CA -1.062 53.836 54.840 0.096 0.000 0.816 62 L CB 1.531 43.712 42.059 0.204 0.000 1.236 62 L HN 0.455 nan 8.230 nan 0.000 0.419 63 C N 6.092 125.428 119.300 0.059 0.000 2.303 63 C HA 0.462 4.921 4.460 -0.001 0.000 0.326 63 C C 1.049 176.070 174.990 0.052 0.000 1.285 63 C CA -0.693 58.352 59.018 0.046 0.000 1.675 63 C CB -0.233 27.530 27.740 0.039 0.000 2.289 63 C HN 0.928 nan 8.230 nan 0.000 0.512 64 L N 4.413 125.664 121.223 0.047 0.000 2.667 64 L HA 0.203 4.543 4.340 -0.001 0.000 0.232 64 L C 1.126 178.043 176.870 0.080 0.000 1.138 64 L CA 0.045 54.916 54.840 0.051 0.000 0.921 64 L CB -0.571 41.500 42.059 0.021 0.000 1.180 64 L HN 0.678 nan 8.230 nan 0.000 0.487 65 K N 1.043 121.481 120.400 0.063 0.000 2.484 65 K HA 0.212 4.532 4.320 -0.001 0.000 0.280 65 K C 1.101 177.745 176.600 0.073 0.000 1.013 65 K CA 0.884 57.208 56.287 0.062 0.000 1.029 65 K CB 0.516 33.041 32.500 0.042 0.000 0.902 65 K HN 0.264 nan 8.250 nan 0.000 0.481 66 G N 1.718 110.563 108.800 0.074 0.000 2.218 66 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.216 66 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.216 66 G C -0.151 174.794 174.900 0.075 0.000 0.994 66 G CA 0.035 45.173 45.100 0.063 0.000 0.637 66 G HN 0.788 nan 8.290 nan 0.000 0.505 67 H N 1.200 120.284 119.070 0.025 0.000 2.803 67 H HA 0.646 5.201 4.556 -0.001 0.000 0.330 67 H C 0.474 175.819 175.328 0.028 0.000 1.057 67 H CA 0.462 56.526 56.048 0.026 0.000 1.458 67 H CB 0.461 30.240 29.762 0.029 0.000 1.470 67 H HN 0.466 nan 8.280 nan 0.000 0.560 68 R N 3.826 123.899 120.500 -0.711 0.000 2.532 68 R HA 0.402 4.742 4.340 -0.001 0.000 0.297 68 R C -0.593 175.345 176.300 -0.603 0.000 0.984 68 R CA -0.839 54.984 56.100 -0.461 0.000 0.884 68 R CB 1.099 31.278 30.300 -0.200 0.000 1.182 68 R HN 0.897 nan 8.270 nan 0.000 0.442 69 G N 2.213 110.839 108.800 -0.290 0.000 2.305 69 G HA2 0.204 4.164 3.960 -0.001 0.000 0.243 69 G HA3 0.204 4.164 3.960 -0.001 0.000 0.243 69 G C -0.256 174.590 174.900 -0.090 0.000 1.288 69 G CA 0.222 45.257 45.100 -0.107 0.000 0.901 69 G HN 0.636 nan 8.290 nan 0.000 0.516 70 T N -0.850 113.671 114.554 -0.056 0.000 2.916 70 T HA 0.566 4.916 4.350 -0.001 0.000 0.298 70 T C -0.403 174.292 174.700 -0.008 0.000 1.031 70 T CA -1.139 60.938 62.100 -0.037 0.000 0.993 70 T CB 2.142 70.987 68.868 -0.038 0.000 1.045 70 T HN 0.526 nan 8.240 nan 0.000 0.454 71 K N 2.646 123.041 120.400 -0.009 0.000 2.322 71 K HA 0.448 4.768 4.320 -0.001 0.000 0.283 71 K C -0.754 175.867 176.600 0.036 0.000 1.042 71 K CA -0.983 55.311 56.287 0.012 0.000 0.958 71 K CB 0.135 32.630 32.500 -0.008 0.000 0.984 71 K HN 0.606 nan 8.250 nan 0.000 0.473 72 F N 4.449 124.362 119.950 -0.061 0.000 2.456 72 F HA 0.294 4.821 4.527 -0.001 0.000 0.358 72 F C -0.117 175.661 175.800 -0.037 0.000 1.095 72 F CA 0.433 58.396 58.000 -0.062 0.000 1.216 72 F CB 0.503 39.454 39.000 -0.082 0.000 1.125 72 F HN 0.675 nan 8.300 nan 0.000 0.549 73 T N 1.391 115.402 114.554 -0.904 0.000 2.896 73 T HA 0.249 4.599 4.350 -0.001 0.000 0.297 73 T C 0.627 174.850 174.700 -0.794 0.000 1.108 73 T CA -0.247 61.459 62.100 -0.657 0.000 1.004 73 T CB 1.389 70.082 68.868 -0.293 0.000 1.159 73 T HN 0.617 nan 8.240 nan 0.000 0.499 74 S N 0.916 116.368 115.700 -0.413 0.000 2.378 74 S HA -0.219 4.251 4.470 -0.001 0.000 0.229 74 S C 2.396 176.881 174.600 -0.190 0.000 1.052 74 S CA 2.312 60.375 58.200 -0.229 0.000 1.084 74 S CB -1.175 61.967 63.200 -0.097 0.000 0.950 74 S HN 1.036 nan 8.310 nan 0.000 0.440 75 A N 1.050 123.772 122.820 -0.163 0.000 1.883 75 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 75 A C 2.176 179.706 177.584 -0.089 0.000 1.186 75 A CA 1.872 53.848 52.037 -0.101 0.000 0.624 75 A CB -0.966 17.984 19.000 -0.082 0.000 0.822 75 A HN 0.568 nan 8.150 nan 0.000 0.444 76 L N -0.329 120.803 121.223 -0.151 0.000 2.046 76 L HA -0.037 4.303 4.340 -0.001 0.000 0.208 76 L C 2.676 179.576 176.870 0.049 0.000 1.077 76 L CA 2.129 56.932 54.840 -0.062 0.000 0.747 76 L CB -0.824 41.144 42.059 -0.151 0.000 0.896 76 L HN 0.353 nan 8.230 nan 0.000 0.432 77 A N -0.682 122.081 122.820 -0.094 0.000 1.972 77 A HA -0.214 4.106 4.320 -0.001 0.000 0.219 77 A C 2.398 180.074 177.584 0.153 0.000 1.169 77 A CA 1.542 53.636 52.037 0.096 0.000 0.635 77 A CB -0.579 18.476 19.000 0.093 0.000 0.810 77 A HN 0.485 nan 8.150 nan 0.000 0.446 78 R N -0.951 119.588 120.500 0.065 0.000 2.193 78 R HA -0.146 4.194 4.340 -0.001 0.000 0.229 78 R C 2.121 178.440 176.300 0.032 0.000 1.110 78 R CA 1.440 57.566 56.100 0.044 0.000 0.988 78 R CB -0.134 30.169 30.300 0.005 0.000 0.871 78 R HN 0.773 nan 8.270 nan 0.000 0.458 79 Q N -0.626 119.207 119.800 0.055 0.000 2.403 79 Q HA 0.007 4.347 4.340 -0.001 0.000 0.203 79 Q C -0.809 174.965 176.000 -0.376 0.000 0.932 79 Q CA 0.410 56.133 55.803 -0.134 0.000 0.945 79 Q CB 0.433 29.073 28.738 -0.163 0.000 1.045 79 Q HN 0.197 nan 8.270 nan 0.000 0.511 80 Y N -0.652 119.661 120.300 0.022 0.000 2.446 80 Y HA 0.263 4.813 4.550 -0.000 0.000 0.345 80 Y C 0.367 176.297 175.900 0.050 0.000 0.984 80 Y CA -1.014 57.108 58.100 0.037 0.000 1.058 80 Y CB 1.863 40.352 38.460 0.048 0.000 1.220 80 Y HN -0.025 nan 8.280 nan 0.000 0.455 81 D N 1.406 121.914 120.400 0.180 0.000 2.271 81 D HA 0.029 4.668 4.640 -0.001 0.000 0.206 81 D C -0.449 176.012 176.300 0.269 0.000 0.967 81 D CA 1.052 55.151 54.000 0.164 0.000 0.867 81 D CB 0.792 41.657 40.800 0.108 0.000 0.960 81 D HN 0.223 nan 8.370 nan 0.000 0.509 82 L N 0.946 122.310 121.223 0.236 0.000 2.436 82 L HA 0.347 4.687 4.340 -0.001 0.000 0.268 82 L C -1.909 174.964 176.870 0.004 0.000 0.974 82 L CA -0.693 54.211 54.840 0.107 0.000 0.826 82 L CB 2.011 44.045 42.059 -0.042 0.000 1.291 82 L HN -0.323 nan 8.230 nan 0.000 0.406 83 L N 5.670 126.872 121.223 -0.037 0.000 2.296 83 L HA 0.584 4.924 4.340 -0.001 0.000 0.286 83 L C -0.796 175.976 176.870 -0.162 0.000 1.023 83 L CA -0.113 54.678 54.840 -0.081 0.000 0.812 83 L CB 1.613 43.653 42.059 -0.031 0.000 1.223 83 L HN 0.498 nan 8.230 nan 0.000 0.421 84 L N 4.661 125.776 121.223 -0.179 0.000 2.319 84 L HA 0.677 5.017 4.340 -0.001 0.000 0.281 84 L C -0.259 176.592 176.870 -0.032 0.000 1.005 84 L CA -0.932 53.818 54.840 -0.149 0.000 0.828 84 L CB 1.716 43.606 42.059 -0.280 0.000 1.227 84 L HN 0.415 nan 8.230 nan 0.000 0.415 85 V N 0.842 120.742 119.914 -0.023 0.000 2.850 85 V HA 0.453 4.572 4.120 -0.001 0.000 0.315 85 V C 0.843 176.978 176.094 0.069 0.000 1.064 85 V CA -0.842 61.432 62.300 -0.044 0.000 0.979 85 V CB 2.196 33.988 31.823 -0.052 0.000 1.039 85 V HN 0.716 nan 8.190 nan 0.000 0.452 86 M N 0.809 120.475 119.600 0.110 0.000 2.287 86 M HA 0.318 4.797 4.480 -0.001 0.000 0.266 86 M C 0.667 177.002 176.300 0.057 0.000 1.079 86 M CA 1.167 56.526 55.300 0.099 0.000 1.146 86 M CB -0.801 31.839 32.600 0.067 0.000 1.374 86 M HN 0.866 nan 8.290 nan 0.000 0.435 87 E N -1.392 118.880 120.200 0.121 0.000 2.312 87 E HA 0.218 4.567 4.350 -0.001 0.000 0.267 87 E C -0.134 176.377 176.600 -0.149 0.000 0.894 87 E CA -0.587 55.709 56.400 -0.174 0.000 0.773 87 E CB 1.478 30.953 29.700 -0.375 0.000 1.241 87 E HN -0.008 nan 8.360 nan 0.000 0.432 88 Y N 1.117 121.376 120.300 -0.068 0.000 2.181 88 Y HA -0.294 4.255 4.550 -0.001 0.000 0.284 88 Y C 2.674 178.532 175.900 -0.071 0.000 1.179 88 Y CA 2.096 60.166 58.100 -0.049 0.000 1.179 88 Y CB -0.423 38.009 38.460 -0.046 0.000 0.973 88 Y HN 0.536 nan 8.280 nan 0.000 0.519 89 S N -1.534 114.172 115.700 0.009 0.000 2.447 89 S HA -0.190 4.279 4.470 -0.001 0.000 0.233 89 S C 1.494 176.059 174.600 -0.060 0.000 1.006 89 S CA 1.278 59.445 58.200 -0.055 0.000 0.957 89 S CB -0.885 62.244 63.200 -0.119 0.000 0.773 89 S HN 0.635 nan 8.310 nan 0.000 0.507 90 H N 1.397 120.452 119.070 -0.026 0.000 2.421 90 H HA 0.133 4.688 4.556 -0.001 0.000 0.298 90 H C 1.950 177.231 175.328 -0.079 0.000 1.087 90 H CA 1.311 57.311 56.048 -0.079 0.000 1.330 90 H CB -0.258 29.431 29.762 -0.121 0.000 1.388 90 H HN 0.289 nan 8.280 nan 0.000 0.526 91 L N 0.473 121.742 121.223 0.077 0.000 2.012 91 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 91 L C 2.529 179.420 176.870 0.036 0.000 1.073 91 L CA 1.137 56.005 54.840 0.046 0.000 0.748 91 L CB -0.312 41.791 42.059 0.074 0.000 0.891 91 L HN 0.332 nan 8.230 nan 0.000 0.431 92 E N 0.114 120.338 120.200 0.039 0.000 2.085 92 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 92 E C 2.217 178.837 176.600 0.033 0.000 0.994 92 E CA 1.330 57.749 56.400 0.031 0.000 0.801 92 E CB -0.117 29.597 29.700 0.024 0.000 0.743 92 E HN 0.564 nan 8.360 nan 0.000 0.453 93 Q N -0.217 119.603 119.800 0.034 0.000 2.079 93 Q HA -0.136 4.204 4.340 -0.001 0.000 0.200 93 Q C 2.186 178.207 176.000 0.035 0.000 0.974 93 Q CA 0.943 56.769 55.803 0.038 0.000 0.840 93 Q CB -0.088 28.679 28.738 0.048 0.000 0.898 93 Q HN 0.168 nan 8.270 nan 0.000 0.430 94 I N 0.219 120.778 120.570 -0.018 0.000 2.286 94 I HA -0.259 3.911 4.170 -0.001 0.000 0.248 94 I C 2.168 178.333 176.117 0.081 0.000 1.115 94 I CA 1.289 62.588 61.300 -0.002 0.000 1.392 94 I CB -0.579 37.365 38.000 -0.092 0.000 1.065 94 I HN 0.024 nan 8.210 nan 0.000 0.418 95 S N 0.049 115.781 115.700 0.054 0.000 2.368 95 S HA -0.137 4.332 4.470 -0.001 0.000 0.225 95 S C 2.120 176.757 174.600 0.063 0.000 1.030 95 S CA 0.941 59.174 58.200 0.056 0.000 0.999 95 S CB -0.098 63.127 63.200 0.041 0.000 0.844 95 S HN 0.318 nan 8.310 nan 0.000 0.459 96 R N 1.043 121.580 120.500 0.062 0.000 2.082 96 R HA 0.054 4.394 4.340 -0.001 0.000 0.228 96 R C 2.254 178.602 176.300 0.080 0.000 1.140 96 R CA 1.327 57.464 56.100 0.061 0.000 0.920 96 R CB -1.214 29.119 30.300 0.055 0.000 0.828 96 R HN 0.430 nan 8.270 nan 0.000 0.430 97 I N 0.479 121.121 120.570 0.120 0.000 2.394 97 I HA -0.134 4.035 4.170 -0.001 0.000 0.251 97 I C 0.927 177.127 176.117 0.138 0.000 1.136 97 I CA 1.234 62.623 61.300 0.148 0.000 1.425 97 I CB -0.025 38.131 38.000 0.260 0.000 1.079 97 I HN 0.074 nan 8.210 nan 0.000 0.425 98 A N -0.006 122.922 122.820 0.180 0.000 3.266 98 A HA 0.452 4.772 4.320 -0.001 0.000 0.310 98 A C -1.983 175.672 177.584 0.119 0.000 1.066 98 A CA -0.850 51.275 52.037 0.147 0.000 0.839 98 A CB -0.170 18.969 19.000 0.233 0.000 1.192 98 A HN -0.049 nan 8.150 nan 0.000 0.496 99 P HA -0.210 nan 4.420 nan 0.000 0.218 99 P C 1.289 178.624 177.300 0.059 0.000 1.148 99 P CA 1.527 64.664 63.100 0.062 0.000 0.822 99 P CB 0.305 32.032 31.700 0.045 0.000 0.784 100 E N -0.347 119.886 120.200 0.056 0.000 2.494 100 E HA 0.065 4.414 4.350 -0.001 0.000 0.193 100 E C 1.115 177.753 176.600 0.063 0.000 1.074 100 E CA 0.536 56.966 56.400 0.049 0.000 0.867 100 E CB -0.411 29.311 29.700 0.036 0.000 0.924 100 E HN 0.159 nan 8.360 nan 0.000 0.502 101 A N 1.021 123.893 122.820 0.086 0.000 2.288 101 A HA 0.189 4.508 4.320 -0.001 0.000 0.216 101 A C 2.072 179.711 177.584 0.092 0.000 1.199 101 A CA 0.225 52.327 52.037 0.107 0.000 0.891 101 A CB -0.089 19.012 19.000 0.168 0.000 0.923 101 A HN 0.115 nan 8.150 nan 0.000 0.500 102 R N 0.842 121.387 120.500 0.076 0.000 2.105 102 R HA -0.104 4.236 4.340 -0.001 0.000 0.239 102 R C 1.911 178.241 176.300 0.049 0.000 1.135 102 R CA 1.970 58.103 56.100 0.055 0.000 0.967 102 R CB -1.157 29.172 30.300 0.049 0.000 0.861 102 R HN 0.360 nan 8.270 nan 0.000 0.442 103 G N 0.356 109.188 108.800 0.055 0.000 2.498 103 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.219 103 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.219 103 G C 0.707 175.650 174.900 0.071 0.000 1.119 103 G CA 0.970 46.103 45.100 0.056 0.000 0.766 103 G HN 0.571 nan 8.290 nan 0.000 0.552 104 K N -0.236 120.211 120.400 0.078 0.000 2.564 104 K HA 0.266 4.586 4.320 -0.001 0.000 0.205 104 K C -0.510 176.123 176.600 0.055 0.000 1.053 104 K CA -0.294 56.055 56.287 0.104 0.000 1.072 104 K CB 0.492 33.076 32.500 0.140 0.000 0.822 104 K HN -0.042 nan 8.250 nan 0.000 0.497 105 T N 1.867 116.436 114.554 0.024 0.000 2.771 105 T HA 0.481 4.831 4.350 -0.001 0.000 0.281 105 T C -0.570 174.105 174.700 -0.041 0.000 0.982 105 T CA -0.407 61.682 62.100 -0.018 0.000 0.978 105 T CB 1.184 70.043 68.868 -0.014 0.000 0.930 105 T HN 0.167 nan 8.240 nan 0.000 0.447 106 M N 2.287 121.841 119.600 -0.076 0.000 2.658 106 M HA 0.511 4.991 4.480 -0.001 0.000 0.295 106 M C -0.926 175.364 176.300 -0.017 0.000 1.248 106 M CA -1.017 54.245 55.300 -0.065 0.000 0.843 106 M CB 2.071 34.625 32.600 -0.077 0.000 1.749 106 M HN 0.321 nan 8.290 nan 0.000 0.464 107 L N 1.076 122.321 121.223 0.038 0.000 2.380 107 L HA 0.122 4.462 4.340 -0.001 0.000 0.273 107 L C 0.872 177.880 176.870 0.230 0.000 1.138 107 L CA 0.007 54.891 54.840 0.073 0.000 0.832 107 L CB 0.324 42.374 42.059 -0.014 0.000 1.124 107 L HN 0.707 nan 8.230 nan 0.000 0.454 108 F N 2.465 122.461 119.950 0.078 0.000 2.091 108 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 108 F C 1.993 178.006 175.800 0.354 0.000 1.103 108 F CA 1.979 60.083 58.000 0.173 0.000 1.228 108 F CB 0.111 39.127 39.000 0.026 0.000 0.984 108 F HN 0.600 nan 8.300 nan 0.000 0.477 109 G N -2.584 106.448 108.800 0.387 0.000 3.262 109 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.228 109 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.228 109 G C 0.956 175.870 174.900 0.024 0.000 1.197 109 G CA 0.328 45.561 45.100 0.221 0.000 0.819 109 G HN 0.532 nan 8.290 nan 0.000 0.531 110 H N -0.286 118.704 119.070 -0.133 0.000 2.431 110 H HA -0.187 4.368 4.556 -0.001 0.000 0.297 110 H C 1.429 176.390 175.328 -0.612 0.000 1.115 110 H CA 1.813 57.583 56.048 -0.464 0.000 1.277 110 H CB -0.046 29.293 29.762 -0.706 0.000 1.372 110 H HN 0.578 nan 8.280 nan 0.000 0.516 111 W N 0.252 121.369 121.300 -0.305 0.000 3.353 111 W HA 0.265 4.924 4.660 -0.001 0.000 0.304 111 W C -0.183 176.203 176.519 -0.222 0.000 1.273 111 W CA -0.514 56.627 57.345 -0.340 0.000 1.773 111 W CB 0.295 29.504 29.460 -0.419 0.000 1.095 111 W HN -0.007 nan 8.180 nan 0.000 0.676 112 L N 0.429 121.634 121.223 -0.030 0.000 2.400 112 L HA 0.245 4.584 4.340 -0.001 0.000 0.264 112 L C 1.403 178.245 176.870 -0.045 0.000 1.061 112 L CA -0.823 54.011 54.840 -0.010 0.000 0.799 112 L CB 0.815 42.882 42.059 0.013 0.000 1.240 112 L HN -0.197 nan 8.230 nan 0.000 0.461 113 D N -0.290 120.097 120.400 -0.021 0.000 2.097 113 D HA -0.114 4.526 4.640 -0.001 0.000 0.195 113 D C 0.780 177.068 176.300 -0.021 0.000 0.989 113 D CA 1.319 55.306 54.000 -0.023 0.000 0.827 113 D CB 0.205 41.000 40.800 -0.009 0.000 0.966 113 D HN 0.340 nan 8.370 nan 0.000 0.456 114 S N -0.263 115.430 115.700 -0.011 0.000 2.438 114 S HA 0.207 4.676 4.470 -0.001 0.000 0.316 114 S C 0.816 175.403 174.600 -0.022 0.000 1.084 114 S CA -0.715 57.485 58.200 0.000 0.000 1.107 114 S CB 1.114 64.320 63.200 0.011 0.000 0.981 114 S HN -0.083 nan 8.310 nan 0.000 0.466 115 K N 2.560 122.934 120.400 -0.043 0.000 2.155 115 K HA 0.051 4.371 4.320 -0.001 0.000 0.203 115 K C 0.350 176.854 176.600 -0.161 0.000 1.052 115 K CA 0.765 56.975 56.287 -0.128 0.000 0.948 115 K CB 0.055 32.434 32.500 -0.202 0.000 0.728 115 K HN 0.655 nan 8.250 nan 0.000 0.448 116 E N 1.458 121.552 120.200 -0.176 0.000 2.360 116 E HA 0.036 4.385 4.350 -0.001 0.000 0.269 116 E C -0.324 176.232 176.600 -0.073 0.000 1.022 116 E CA -0.074 56.226 56.400 -0.167 0.000 0.887 116 E CB 0.844 30.473 29.700 -0.119 0.000 0.990 116 E HN 0.042 nan 8.360 nan 0.000 0.426 117 I N 5.180 125.712 120.570 -0.064 0.000 2.291 117 I HA 0.187 4.357 4.170 -0.001 0.000 0.292 117 I C -2.118 173.955 176.117 -0.073 0.000 1.064 117 I CA -2.738 58.523 61.300 -0.064 0.000 1.269 117 I CB -0.056 37.886 38.000 -0.096 0.000 1.418 117 I HN 0.096 nan 8.210 nan 0.000 0.485 118 P HA -0.034 nan 4.420 nan 0.000 0.266 118 P C -0.246 176.997 177.300 -0.095 0.000 1.193 118 P CA 0.013 63.071 63.100 -0.071 0.000 0.770 118 P CB 0.584 32.245 31.700 -0.066 0.000 0.836 119 D N 3.263 123.617 120.400 -0.076 0.000 2.325 119 D HA 0.115 4.755 4.640 -0.001 0.000 0.251 119 D C -1.644 174.586 176.300 -0.117 0.000 1.196 119 D CA -2.023 51.934 54.000 -0.072 0.000 0.866 119 D CB 0.508 41.300 40.800 -0.014 0.000 1.101 119 D HN 0.169 nan 8.370 nan 0.000 0.476 120 P HA 0.018 nan 4.420 nan 0.000 0.251 120 P C -0.068 177.091 177.300 -0.235 0.000 1.223 120 P CA -0.304 62.496 63.100 -0.500 0.000 0.796 120 P CB -0.154 30.773 31.700 -1.289 0.000 1.068 121 Y N 3.142 123.371 120.300 -0.118 0.000 2.805 121 Y HA -0.058 4.493 4.550 0.001 0.000 0.331 121 Y C 1.374 177.339 175.900 0.110 0.000 1.241 121 Y CA 0.412 58.563 58.100 0.084 0.000 1.546 121 Y CB -0.152 38.343 38.460 0.058 0.000 1.248 121 Y HN -0.005 nan 8.280 nan 0.000 0.559 122 R N 1.388 121.754 120.500 -0.225 0.000 3.728 122 R HA -0.227 4.113 4.340 -0.001 0.000 0.478 122 R C -0.317 175.972 176.300 -0.018 0.000 0.932 122 R CA 1.120 57.065 56.100 -0.259 0.000 1.317 122 R CB -1.822 28.264 30.300 -0.356 0.000 1.987 122 R HN 0.610 nan 8.270 nan 0.000 0.509 123 M N 0.428 120.108 119.600 0.135 0.000 2.513 123 M HA 0.310 4.789 4.480 -0.001 0.000 0.291 123 M C 1.238 177.691 176.300 0.254 0.000 1.190 123 M CA -0.376 55.010 55.300 0.145 0.000 0.960 123 M CB 1.405 34.049 32.600 0.074 0.000 1.517 123 M HN 0.134 nan 8.290 nan 0.000 0.499 124 S N -0.728 115.074 115.700 0.170 0.000 2.661 124 S HA 0.156 4.626 4.470 -0.001 0.000 0.265 124 S C 0.360 175.096 174.600 0.227 0.000 1.225 124 S CA -0.648 57.634 58.200 0.138 0.000 0.986 124 S CB 0.579 63.821 63.200 0.069 0.000 1.008 124 S HN 0.611 nan 8.310 nan 0.000 0.565 125 D N 0.904 121.375 120.400 0.117 0.000 2.144 125 D HA -0.064 4.576 4.640 -0.001 0.000 0.199 125 D C 1.793 178.193 176.300 0.167 0.000 0.984 125 D CA 1.443 55.514 54.000 0.117 0.000 0.834 125 D CB -0.447 40.363 40.800 0.017 0.000 0.955 125 D HN 0.689 nan 8.370 nan 0.000 0.465 126 E N 0.967 121.236 120.200 0.115 0.000 2.110 126 E HA -0.078 4.271 4.350 -0.001 0.000 0.193 126 E C 2.052 178.712 176.600 0.101 0.000 0.988 126 E CA 1.117 57.571 56.400 0.090 0.000 0.804 126 E CB -0.416 29.318 29.700 0.056 0.000 0.745 126 E HN 0.245 nan 8.360 nan 0.000 0.458 127 A N 0.227 123.116 122.820 0.114 0.000 1.908 127 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 127 A C 1.963 179.546 177.584 -0.001 0.000 1.181 127 A CA 1.279 53.339 52.037 0.039 0.000 0.627 127 A CB -0.805 18.201 19.000 0.010 0.000 0.818 127 A HN 0.258 nan 8.150 nan 0.000 0.445 128 F N 0.153 120.123 119.950 0.032 0.000 2.206 128 F HA -0.096 4.430 4.527 -0.002 0.000 0.298 128 F C 2.117 177.958 175.800 0.068 0.000 1.090 128 F CA 1.170 59.199 58.000 0.048 0.000 1.323 128 F CB -0.155 38.866 39.000 0.035 0.000 1.028 128 F HN 0.164 nan 8.300 nan 0.000 0.492 129 D N -0.063 120.468 120.400 0.218 0.000 2.116 129 D HA -0.161 4.479 4.640 -0.001 0.000 0.193 129 D C 2.340 178.728 176.300 0.147 0.000 0.998 129 D CA 1.718 55.803 54.000 0.142 0.000 0.836 129 D CB -0.439 40.414 40.800 0.089 0.000 0.951 129 D HN 0.136 nan 8.370 nan 0.000 0.449 130 S N -0.238 115.522 115.700 0.099 0.000 2.371 130 S HA -0.064 4.406 4.470 -0.001 0.000 0.224 130 S C 2.301 176.932 174.600 0.052 0.000 1.029 130 S CA 0.351 58.591 58.200 0.066 0.000 0.978 130 S CB -0.119 63.100 63.200 0.031 0.000 0.833 130 S HN 0.072 nan 8.310 nan 0.000 0.466 131 V N 0.788 120.713 119.914 0.019 0.000 2.515 131 V HA -0.163 3.957 4.120 -0.001 0.000 0.250 131 V C 1.878 177.983 176.094 0.018 0.000 1.058 131 V CA 1.540 63.823 62.300 -0.029 0.000 1.064 131 V CB -0.708 31.035 31.823 -0.134 0.000 0.675 131 V HN 0.537 nan 8.190 nan 0.000 0.461 132 Y N 0.929 121.227 120.300 -0.003 0.000 2.114 132 Y HA -0.294 4.255 4.550 -0.001 0.000 0.284 132 Y C 2.737 178.652 175.900 0.026 0.000 1.143 132 Y CA 2.315 60.426 58.100 0.019 0.000 1.135 132 Y CB -0.163 38.327 38.460 0.050 0.000 0.980 132 Y HN 0.217 nan 8.280 nan 0.000 0.499 133 Q N 0.600 120.514 119.800 0.192 0.000 2.096 133 Q HA -0.174 4.166 4.340 -0.001 0.000 0.204 133 Q C 2.136 178.148 176.000 0.019 0.000 0.982 133 Q CA 2.089 57.960 55.803 0.113 0.000 0.850 133 Q CB -0.604 28.209 28.738 0.125 0.000 0.901 133 Q HN 0.662 nan 8.270 nan 0.000 0.422 134 L N -0.659 120.571 121.223 0.012 0.000 2.046 134 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 134 L C 2.300 179.178 176.870 0.013 0.000 1.077 134 L CA 0.871 55.718 54.840 0.012 0.000 0.747 134 L CB -0.452 41.609 42.059 0.003 0.000 0.896 134 L HN 0.264 nan 8.230 nan 0.000 0.432 135 L N -0.340 120.838 121.223 -0.075 0.000 2.046 135 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 135 L C 2.610 179.478 176.870 -0.004 0.000 1.077 135 L CA 1.328 56.111 54.840 -0.095 0.000 0.747 135 L CB -0.392 41.485 42.059 -0.304 0.000 0.896 135 L HN 0.325 nan 8.230 nan 0.000 0.432 136 E N -0.184 119.916 120.200 -0.167 0.000 2.051 136 E HA -0.310 4.039 4.350 -0.001 0.000 0.192 136 E C 2.191 178.809 176.600 0.030 0.000 0.991 136 E CA 1.373 57.707 56.400 -0.110 0.000 0.799 136 E CB 0.055 29.663 29.700 -0.154 0.000 0.748 136 E HN 0.263 nan 8.360 nan 0.000 0.449 137 Q N 0.410 120.235 119.800 0.042 0.000 2.084 137 Q HA -0.108 4.232 4.340 -0.001 0.000 0.202 137 Q C 1.868 177.928 176.000 0.100 0.000 0.978 137 Q CA 2.004 57.842 55.803 0.060 0.000 0.844 137 Q CB -0.506 28.261 28.738 0.048 0.000 0.898 137 Q HN 0.358 nan 8.270 nan 0.000 0.426 138 A N -0.673 122.253 122.820 0.177 0.000 1.908 138 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 138 A C 2.330 180.066 177.584 0.254 0.000 1.181 138 A CA 1.900 54.094 52.037 0.262 0.000 0.627 138 A CB -0.816 18.469 19.000 0.474 0.000 0.818 138 A HN 0.417 nan 8.150 nan 0.000 0.445 139 S N -0.309 115.561 115.700 0.284 0.000 2.356 139 S HA -0.149 4.321 4.470 -0.001 0.000 0.223 139 S C 1.965 176.642 174.600 0.128 0.000 1.032 139 S CA 1.590 59.910 58.200 0.202 0.000 1.005 139 S CB -0.245 63.087 63.200 0.220 0.000 0.867 139 S HN 0.622 nan 8.310 nan 0.000 0.449 140 K N 0.830 121.280 120.400 0.083 0.000 2.063 140 K HA -0.047 4.273 4.320 -0.001 0.000 0.208 140 K C 2.370 178.958 176.600 -0.020 0.000 1.048 140 K CA 1.074 57.380 56.287 0.031 0.000 0.928 140 K CB -0.153 32.358 32.500 0.019 0.000 0.713 140 K HN 0.245 nan 8.250 nan 0.000 0.442 141 R N -0.587 119.886 120.500 -0.045 0.000 2.090 141 R HA -0.101 4.238 4.340 -0.001 0.000 0.228 141 R C 2.050 178.143 176.300 -0.345 0.000 1.110 141 R CA 1.272 57.244 56.100 -0.213 0.000 0.973 141 R CB -0.180 30.005 30.300 -0.192 0.000 0.869 141 R HN 0.317 nan 8.270 nan 0.000 0.440 142 W N 0.835 122.057 121.300 -0.130 0.000 2.355 142 W HA -0.145 4.515 4.660 -0.001 0.000 0.309 142 W C 2.544 178.971 176.519 -0.152 0.000 1.206 142 W CA 1.166 58.437 57.345 -0.124 0.000 1.284 142 W CB -0.180 29.191 29.460 -0.148 0.000 1.145 142 W HN 0.160 nan 8.180 nan 0.000 0.502 143 A N -0.069 122.832 122.820 0.136 0.000 1.908 143 A HA -0.290 4.029 4.320 -0.001 0.000 0.218 143 A C 1.846 179.427 177.584 -0.004 0.000 1.181 143 A CA 2.005 54.080 52.037 0.064 0.000 0.627 143 A CB -1.027 18.000 19.000 0.045 0.000 0.818 143 A HN 0.432 nan 8.150 nan 0.000 0.445 144 E N -0.309 119.844 120.200 -0.078 0.000 2.058 144 E HA -0.242 4.108 4.350 -0.001 0.000 0.194 144 E C 1.729 178.219 176.600 -0.183 0.000 0.997 144 E CA 1.354 57.672 56.400 -0.137 0.000 0.801 144 E CB -0.079 29.505 29.700 -0.193 0.000 0.746 144 E HN 0.354 nan 8.360 nan 0.000 0.450 145 K N 0.000 120.221 120.400 -0.298 0.000 2.211 145 K HA -0.012 4.308 4.320 -0.001 0.000 0.203 145 K C 1.199 177.759 176.600 -0.067 0.000 1.050 145 K CA 0.568 56.660 56.287 -0.324 0.000 0.945 145 K CB -0.116 31.989 32.500 -0.659 0.000 0.732 145 K HN 0.200 nan 8.250 nan 0.000 0.451 146 L N 0.000 121.242 121.223 0.032 0.000 2.949 146 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 146 L CA 0.000 54.899 54.840 0.099 0.000 0.813 146 L CB 0.000 42.147 42.059 0.146 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502