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 3ae9_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 0.000 174.704 174.700 0.007 0.000 1.109 6 T CA 0.000 62.105 62.100 0.009 0.000 1.349 6 T CB 0.000 68.874 68.868 0.009 0.000 0.612 7 T N 1.584 116.144 114.554 0.011 0.000 2.936 7 T HA 0.764 5.113 4.350 -0.001 0.000 0.282 7 T C 1.813 176.519 174.700 0.010 0.000 1.003 7 T CA -0.176 61.929 62.100 0.009 0.000 1.005 7 T CB 1.263 70.138 68.868 0.011 0.000 1.097 7 T HN 0.907 nan 8.240 nan 0.000 0.532 8 A N 0.306 123.129 122.820 0.006 0.000 1.969 8 A HA -0.007 4.313 4.320 -0.001 0.000 0.218 8 A C 2.274 179.866 177.584 0.014 0.000 1.169 8 A CA 1.080 53.119 52.037 0.003 0.000 0.635 8 A CB -0.721 18.277 19.000 -0.003 0.000 0.810 8 A HN 0.744 nan 8.150 nan 0.000 0.445 9 K N -0.038 120.375 120.400 0.022 0.000 2.116 9 K HA -0.057 4.263 4.320 -0.001 0.000 0.203 9 K C 1.717 178.348 176.600 0.052 0.000 1.052 9 K CA 1.310 57.619 56.287 0.038 0.000 0.952 9 K CB -0.144 32.376 32.500 0.032 0.000 0.729 9 K HN 0.664 nan 8.250 nan 0.000 0.446 10 E N 0.366 120.591 120.200 0.042 0.000 2.107 10 E HA -0.139 4.211 4.350 -0.001 0.000 0.191 10 E C 1.817 178.451 176.600 0.058 0.000 0.982 10 E CA 0.807 57.236 56.400 0.049 0.000 0.809 10 E CB 0.117 29.837 29.700 0.034 0.000 0.756 10 E HN 0.355 nan 8.360 nan 0.000 0.459 11 E N 0.369 120.594 120.200 0.042 0.000 2.110 11 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 11 E C 2.045 178.682 176.600 0.063 0.000 0.988 11 E CA 1.043 57.465 56.400 0.037 0.000 0.804 11 E CB -0.011 29.691 29.700 0.004 0.000 0.745 11 E HN 0.266 nan 8.360 nan 0.000 0.458 12 M N 0.245 119.887 119.600 0.070 0.000 2.200 12 M HA -0.120 4.359 4.480 -0.001 0.000 0.265 12 M C 2.282 178.756 176.300 0.290 0.000 1.066 12 M CA 0.963 56.340 55.300 0.128 0.000 1.127 12 M CB 0.039 32.722 32.600 0.139 0.000 1.379 12 M HN -0.021 nan 8.290 nan 0.000 0.420 13 E N 0.725 121.058 120.200 0.223 0.000 2.150 13 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 13 E C 1.870 178.592 176.600 0.202 0.000 0.985 13 E CA 1.155 57.693 56.400 0.230 0.000 0.814 13 E CB 0.078 29.860 29.700 0.137 0.000 0.752 13 E HN 0.465 nan 8.360 nan 0.000 0.466 14 R N -0.922 119.666 120.500 0.147 0.000 2.240 14 R HA -0.017 4.322 4.340 -0.001 0.000 0.203 14 R C 2.150 178.501 176.300 0.085 0.000 1.011 14 R CA 0.422 56.581 56.100 0.099 0.000 1.007 14 R CB -0.197 30.142 30.300 0.066 0.000 0.911 14 R HN 0.119 nan 8.270 nan 0.000 0.468 15 F N -0.239 119.672 119.950 -0.066 0.000 2.113 15 F HA -0.158 4.368 4.527 -0.001 0.000 0.297 15 F C 1.276 176.931 175.800 -0.242 0.000 1.103 15 F CA 1.360 59.227 58.000 -0.222 0.000 1.248 15 F CB -0.119 38.646 39.000 -0.392 0.000 0.999 15 F HN -0.052 nan 8.300 nan 0.000 0.475 16 W N 0.837 122.151 121.300 0.024 0.000 2.518 16 W HA 0.016 4.676 4.660 -0.000 0.000 0.273 16 W C 2.124 178.578 176.519 -0.108 0.000 1.247 16 W CA 1.041 58.336 57.345 -0.084 0.000 1.288 16 W CB -0.720 28.786 29.460 0.076 0.000 1.107 16 W HN 0.007 nan 8.180 nan 0.000 0.586 17 N N 0.287 119.065 118.700 0.131 0.000 2.331 17 N HA -0.139 4.600 4.740 -0.001 0.000 0.180 17 N C 1.724 177.226 175.510 -0.013 0.000 1.019 17 N CA 0.925 54.012 53.050 0.061 0.000 0.881 17 N CB -0.125 38.399 38.487 0.062 0.000 0.972 17 N HN 0.110 nan 8.380 nan 0.000 0.435 18 K N 0.848 121.198 120.400 -0.083 0.000 2.076 18 K HA 0.038 4.358 4.320 -0.001 0.000 0.204 18 K C 1.377 177.883 176.600 -0.156 0.000 1.051 18 K CA 0.895 57.112 56.287 -0.117 0.000 0.949 18 K CB 0.247 32.663 32.500 -0.140 0.000 0.726 18 K HN 0.111 nan 8.250 nan 0.000 0.443 19 N N 0.711 119.250 118.700 -0.268 0.000 2.290 19 N HA -0.053 4.687 4.740 -0.001 0.000 0.179 19 N C 1.837 177.284 175.510 -0.106 0.000 1.016 19 N CA 0.810 53.700 53.050 -0.266 0.000 0.871 19 N CB 0.085 38.248 38.487 -0.540 0.000 0.987 19 N HN 0.180 nan 8.380 nan 0.000 0.431 20 L N 0.100 121.306 121.223 -0.029 0.000 2.240 20 L HA 0.058 4.397 4.340 -0.001 0.000 0.211 20 L C 1.827 178.702 176.870 0.009 0.000 1.106 20 L CA 0.650 55.510 54.840 0.033 0.000 0.793 20 L CB -0.209 41.905 42.059 0.092 0.000 0.927 20 L HN 0.118 nan 8.230 nan 0.000 0.446 21 G N -0.719 108.076 108.800 -0.007 0.000 3.518 21 G HA2 0.170 4.129 3.960 -0.001 0.000 0.273 21 G HA3 0.170 4.129 3.960 -0.001 0.000 0.273 21 G C 0.192 175.081 174.900 -0.018 0.000 1.199 21 G CA 0.282 45.377 45.100 -0.008 0.000 0.899 21 G HN 0.332 nan 8.290 nan 0.000 0.533 22 S N -0.623 115.061 115.700 -0.026 0.000 2.627 22 S HA 0.348 4.818 4.470 -0.001 0.000 0.283 22 S C 0.259 174.846 174.600 -0.021 0.000 1.127 22 S CA -0.919 57.263 58.200 -0.029 0.000 0.863 22 S CB 1.535 64.706 63.200 -0.048 0.000 1.121 22 S HN 0.128 nan 8.310 nan 0.000 0.479 23 N N 0.594 119.284 118.700 -0.017 0.000 2.410 23 N HA 0.041 4.781 4.740 -0.001 0.000 0.231 23 N C -0.329 175.174 175.510 -0.011 0.000 1.172 23 N CA -0.365 52.680 53.050 -0.009 0.000 0.849 23 N CB -0.355 38.129 38.487 -0.006 0.000 1.116 23 N HN 0.471 nan 8.380 nan 0.000 0.485 24 R N 1.526 122.014 120.500 -0.020 0.000 2.438 24 R HA 0.295 4.635 4.340 -0.001 0.000 0.287 24 R C -1.890 174.407 176.300 -0.005 0.000 1.077 24 R CA -1.065 55.022 56.100 -0.020 0.000 1.034 24 R CB 0.339 30.613 30.300 -0.044 0.000 0.993 24 R HN 0.278 nan 8.270 nan 0.000 0.459 25 P HA 0.182 nan 4.420 nan 0.000 0.290 25 P C -0.959 176.358 177.300 0.029 0.000 1.275 25 P CA -0.676 62.435 63.100 0.019 0.000 0.841 25 P CB 0.939 32.651 31.700 0.021 0.000 1.042 26 L N 2.162 123.414 121.223 0.048 0.000 2.331 26 L HA 0.218 4.557 4.340 -0.001 0.000 0.278 26 L C 0.555 177.477 176.870 0.087 0.000 1.106 26 L CA -0.202 54.678 54.840 0.067 0.000 0.824 26 L CB 0.650 42.760 42.059 0.086 0.000 1.142 26 L HN 0.539 nan 8.230 nan 0.000 0.443 27 S N 5.872 121.622 115.700 0.084 0.000 2.533 27 S HA 0.318 4.788 4.470 -0.001 0.000 0.282 27 S C -2.261 172.436 174.600 0.161 0.000 1.304 27 S CA -1.264 56.992 58.200 0.093 0.000 1.063 27 S CB 0.207 63.449 63.200 0.070 0.000 0.881 27 S HN 0.508 nan 8.310 nan 0.000 0.493 28 P HA 0.074 nan 4.420 nan 0.000 0.262 28 P C 0.331 177.697 177.300 0.111 0.000 1.182 28 P CA 0.117 63.261 63.100 0.073 0.000 0.761 28 P CB 0.343 32.051 31.700 0.013 0.000 0.795 29 H N 3.091 122.167 119.070 0.011 0.000 2.269 29 H HA 0.096 4.652 4.556 -0.001 0.000 0.216 29 H C 1.780 177.091 175.328 -0.029 0.000 0.985 29 H CA 0.234 56.277 56.048 -0.009 0.000 1.274 29 H CB -0.639 29.100 29.762 -0.039 0.000 1.283 29 H HN 0.318 nan 8.280 nan 0.000 0.491 30 I N 1.158 121.541 120.570 -0.312 0.000 2.493 30 I HA -0.058 4.112 4.170 -0.001 0.000 0.254 30 I C 1.689 177.707 176.117 -0.165 0.000 1.160 30 I CA 1.588 62.761 61.300 -0.210 0.000 1.445 30 I CB -0.730 37.197 38.000 -0.123 0.000 1.086 30 I HN 0.054 nan 8.210 nan 0.000 0.433 31 T N 2.157 116.604 114.554 -0.178 0.000 2.962 31 T HA 0.015 4.365 4.350 -0.001 0.000 0.270 31 T C 1.562 176.242 174.700 -0.033 0.000 1.088 31 T CA 1.995 64.052 62.100 -0.073 0.000 1.127 31 T CB -0.288 68.530 68.868 -0.083 0.000 0.883 31 T HN 0.666 nan 8.240 nan 0.000 0.493 32 I N -4.385 116.155 120.570 -0.050 0.000 4.774 32 I HA 0.418 4.588 4.170 -0.001 0.000 0.330 32 I C 0.369 176.446 176.117 -0.066 0.000 1.287 32 I CA -1.051 60.228 61.300 -0.033 0.000 1.311 32 I CB -0.318 37.676 38.000 -0.011 0.000 1.315 32 I HN -0.095 nan 8.210 nan 0.000 0.459 33 Y N 3.893 124.066 120.300 -0.211 0.000 2.597 33 Y HA 0.208 4.757 4.550 -0.001 0.000 0.336 33 Y C 1.088 176.778 175.900 -0.349 0.000 1.216 33 Y CA -0.127 57.827 58.100 -0.244 0.000 1.463 33 Y CB 0.448 38.756 38.460 -0.254 0.000 1.303 33 Y HN 0.151 nan 8.280 nan 0.000 0.576 34 R N 5.727 125.844 120.500 -0.639 0.000 2.421 34 R HA 0.011 4.350 4.340 -0.001 0.000 0.305 34 R C -1.154 175.047 176.300 -0.165 0.000 1.039 34 R CA -0.113 55.775 56.100 -0.354 0.000 1.003 34 R CB 0.206 30.299 30.300 -0.346 0.000 0.959 34 R HN 0.722 nan 8.270 nan 0.000 0.427 35 W N 3.694 125.024 121.300 0.049 0.000 2.251 35 W HA 0.079 4.739 4.660 -0.000 0.000 0.327 35 W C 0.386 176.949 176.519 0.072 0.000 1.361 35 W CA 0.116 57.516 57.345 0.090 0.000 1.234 35 W CB 0.835 30.337 29.460 0.070 0.000 1.212 35 W HN 0.582 nan 8.180 nan 0.000 0.557 36 S N 2.283 118.210 115.700 0.379 0.000 2.595 36 S HA 0.363 4.833 4.470 -0.001 0.000 0.281 36 S C -0.057 174.686 174.600 0.238 0.000 1.117 36 S CA -0.989 57.356 58.200 0.241 0.000 0.873 36 S CB 1.730 65.037 63.200 0.178 0.000 1.108 36 S HN 0.492 nan 8.310 nan 0.000 0.477 37 L N 1.495 122.823 121.223 0.175 0.000 2.017 37 L HA 0.160 4.499 4.340 -0.001 0.000 0.208 37 L C -1.134 175.845 176.870 0.183 0.000 1.073 37 L CA 1.872 56.811 54.840 0.166 0.000 0.745 37 L CB -1.369 40.770 42.059 0.134 0.000 0.894 37 L HN 0.572 nan 8.230 nan 0.000 0.432 38 P HA -0.196 nan 4.420 nan 0.000 0.216 38 P C 1.984 179.390 177.300 0.176 0.000 1.150 38 P CA 1.606 64.798 63.100 0.154 0.000 0.837 38 P CB -0.162 31.590 31.700 0.086 0.000 0.786 39 M N -1.010 118.705 119.600 0.193 0.000 2.156 39 M HA -0.084 4.396 4.480 -0.001 0.000 0.264 39 M C 1.890 178.355 176.300 0.276 0.000 1.067 39 M CA 1.899 57.330 55.300 0.219 0.000 1.131 39 M CB -0.389 32.354 32.600 0.238 0.000 1.368 39 M HN -0.105 nan 8.290 nan 0.000 0.416 40 A N 0.107 123.102 122.820 0.292 0.000 1.929 40 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 40 A C 1.964 179.680 177.584 0.219 0.000 1.176 40 A CA 1.209 53.392 52.037 0.244 0.000 0.628 40 A CB -0.537 18.570 19.000 0.178 0.000 0.816 40 A HN 0.567 nan 8.150 nan 0.000 0.444 41 M N -1.014 118.739 119.600 0.254 0.000 2.394 41 M HA -0.050 4.430 4.480 -0.001 0.000 0.264 41 M C 2.282 178.806 176.300 0.374 0.000 1.073 41 M CA 1.159 56.662 55.300 0.339 0.000 1.111 41 M CB -0.060 32.737 32.600 0.328 0.000 1.401 41 M HN 0.475 nan 8.290 nan 0.000 0.448 42 S N 0.620 116.505 115.700 0.308 0.000 2.425 42 S HA 0.051 4.521 4.470 -0.001 0.000 0.225 42 S C 1.656 176.424 174.600 0.280 0.000 1.024 42 S CA 0.533 58.917 58.200 0.307 0.000 0.951 42 S CB -0.046 63.305 63.200 0.253 0.000 0.796 42 S HN 0.365 nan 8.310 nan 0.000 0.498 43 I N 0.812 121.526 120.570 0.239 0.000 2.252 43 I HA -0.184 3.985 4.170 -0.001 0.000 0.245 43 I C 2.312 178.531 176.117 0.171 0.000 1.102 43 I CA 0.778 62.193 61.300 0.193 0.000 1.385 43 I CB -0.414 37.694 38.000 0.180 0.000 1.064 43 I HN 0.379 nan 8.210 nan 0.000 0.414 44 C N -0.335 119.067 119.300 0.171 0.000 2.435 44 C HA -0.190 4.270 4.460 -0.001 0.000 0.279 44 C C 2.782 177.908 174.990 0.227 0.000 1.321 44 C CA 0.967 60.029 59.018 0.073 0.000 1.752 44 C CB -1.402 26.233 27.740 -0.176 0.000 1.959 44 C HN 0.533 nan 8.230 nan 0.000 0.500 45 H N 0.516 119.775 119.070 0.315 0.000 2.389 45 H HA -0.025 4.530 4.556 -0.001 0.000 0.299 45 H C 2.535 177.989 175.328 0.210 0.000 1.081 45 H CA 1.378 57.589 56.048 0.271 0.000 1.345 45 H CB -0.016 29.797 29.762 0.085 0.000 1.393 45 H HN 0.188 nan 8.280 nan 0.000 0.520 46 R N -0.421 120.214 120.500 0.225 0.000 2.073 46 R HA -0.024 4.315 4.340 -0.001 0.000 0.229 46 R C 2.509 178.854 176.300 0.074 0.000 1.120 46 R CA 0.999 57.181 56.100 0.136 0.000 0.967 46 R CB -0.814 29.569 30.300 0.138 0.000 0.862 46 R HN 0.502 nan 8.270 nan 0.000 0.436 47 G N 0.473 109.317 108.800 0.074 0.000 2.421 47 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.216 47 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.216 47 G C 1.523 176.423 174.900 0.001 0.000 1.171 47 G CA 1.607 46.726 45.100 0.031 0.000 0.775 47 G HN 0.472 nan 8.290 nan 0.000 0.543 48 T N -1.132 113.429 114.554 0.012 0.000 2.904 48 T HA 0.104 4.454 4.350 -0.001 0.000 0.267 48 T C 2.448 177.060 174.700 -0.145 0.000 1.059 48 T CA 1.489 63.573 62.100 -0.026 0.000 1.137 48 T CB -0.545 68.365 68.868 0.070 0.000 0.879 48 T HN 0.244 nan 8.240 nan 0.000 0.467 49 G N 1.688 110.406 108.800 -0.136 0.000 2.421 49 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.216 49 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.216 49 G C 1.520 176.318 174.900 -0.170 0.000 1.171 49 G CA 0.847 45.785 45.100 -0.271 0.000 0.775 49 G HN 0.565 nan 8.290 nan 0.000 0.543 50 I N 1.289 121.811 120.570 -0.079 0.000 2.252 50 I HA -0.089 4.081 4.170 -0.001 0.000 0.245 50 I C 3.259 179.338 176.117 -0.064 0.000 1.102 50 I CA 0.922 62.190 61.300 -0.053 0.000 1.385 50 I CB -0.175 37.815 38.000 -0.017 0.000 1.064 50 I HN 0.227 nan 8.210 nan 0.000 0.414 51 A N 0.569 123.349 122.820 -0.066 0.000 1.933 51 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 51 A C 2.125 179.660 177.584 -0.082 0.000 1.175 51 A CA 1.437 53.439 52.037 -0.059 0.000 0.628 51 A CB -0.563 18.410 19.000 -0.046 0.000 0.814 51 A HN 0.283 nan 8.150 nan 0.000 0.444 52 L N -0.257 120.885 121.223 -0.135 0.000 2.109 52 L HA -0.031 4.308 4.340 -0.001 0.000 0.207 52 L C 2.714 179.505 176.870 -0.132 0.000 1.086 52 L CA 2.000 56.743 54.840 -0.161 0.000 0.760 52 L CB -0.999 40.901 42.059 -0.265 0.000 0.910 52 L HN 0.301 nan 8.230 nan 0.000 0.437 53 S N -0.461 115.165 115.700 -0.124 0.000 2.383 53 S HA -0.105 4.364 4.470 -0.001 0.000 0.227 53 S C 2.124 176.694 174.600 -0.049 0.000 1.026 53 S CA 0.986 59.136 58.200 -0.084 0.000 0.981 53 S CB -0.292 62.863 63.200 -0.075 0.000 0.818 53 S HN 0.481 nan 8.310 nan 0.000 0.472 54 A N 1.322 124.116 122.820 -0.043 0.000 1.969 54 A HA 0.133 4.452 4.320 -0.001 0.000 0.218 54 A C 2.236 179.815 177.584 -0.009 0.000 1.169 54 A CA 1.540 53.565 52.037 -0.021 0.000 0.635 54 A CB -1.113 17.875 19.000 -0.019 0.000 0.810 54 A HN 0.511 nan 8.150 nan 0.000 0.445 55 G N -0.688 108.098 108.800 -0.023 0.000 2.394 55 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.215 55 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.215 55 G C 1.463 176.374 174.900 0.018 0.000 1.165 55 G CA 1.129 46.223 45.100 -0.009 0.000 0.784 55 G HN 0.286 nan 8.290 nan 0.000 0.535 56 V N 1.089 120.995 119.914 -0.013 0.000 2.358 56 V HA -0.141 3.978 4.120 -0.001 0.000 0.246 56 V C 3.092 179.233 176.094 0.078 0.000 1.047 56 V CA 2.117 64.424 62.300 0.012 0.000 1.035 56 V CB -0.402 31.395 31.823 -0.042 0.000 0.658 56 V HN 0.335 nan 8.190 nan 0.000 0.452 57 S N 0.142 115.864 115.700 0.037 0.000 2.382 57 S HA -0.118 4.351 4.470 -0.001 0.000 0.228 57 S C 1.751 176.377 174.600 0.045 0.000 1.027 57 S CA 1.265 59.485 58.200 0.033 0.000 0.991 57 S CB -0.309 62.896 63.200 0.009 0.000 0.823 57 S HN 0.356 nan 8.310 nan 0.000 0.469 58 L N 0.052 121.308 121.223 0.054 0.000 2.465 58 L HA 0.185 4.525 4.340 -0.001 0.000 0.224 58 L C 1.536 178.455 176.870 0.081 0.000 1.145 58 L CA 0.956 55.824 54.840 0.048 0.000 0.834 58 L CB -0.537 41.545 42.059 0.039 0.000 0.944 58 L HN 0.285 nan 8.230 nan 0.000 0.451 59 F N -0.815 119.116 119.950 -0.031 0.000 2.374 59 F HA 0.184 4.711 4.527 -0.001 0.000 0.291 59 F C 2.150 177.931 175.800 -0.031 0.000 1.084 59 F CA 0.925 58.908 58.000 -0.029 0.000 1.413 59 F CB -0.196 38.783 39.000 -0.035 0.000 1.099 59 F HN 0.012 nan 8.300 nan 0.000 0.534 60 G N 0.328 109.177 108.800 0.081 0.000 2.396 60 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.214 60 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.214 60 G C 1.446 176.310 174.900 -0.061 0.000 1.166 60 G CA 0.716 45.816 45.100 -0.001 0.000 0.793 60 G HN 0.277 nan 8.290 nan 0.000 0.533 61 L N 1.915 123.115 121.223 -0.039 0.000 2.201 61 L HA -0.001 4.338 4.340 -0.001 0.000 0.212 61 L C 3.123 179.951 176.870 -0.071 0.000 1.105 61 L CA 1.804 56.618 54.840 -0.043 0.000 0.775 61 L CB -0.223 41.822 42.059 -0.023 0.000 0.913 61 L HN 0.376 nan 8.230 nan 0.000 0.440 62 S N -1.280 114.353 115.700 -0.112 0.000 2.453 62 S HA -0.028 4.442 4.470 -0.001 0.000 0.231 62 S C 2.041 176.545 174.600 -0.160 0.000 1.005 62 S CA 0.580 58.693 58.200 -0.144 0.000 0.949 62 S CB -0.436 62.647 63.200 -0.195 0.000 0.774 62 S HN 0.286 nan 8.310 nan 0.000 0.510 63 A N 1.057 123.758 122.820 -0.198 0.000 2.119 63 A HA 0.381 4.701 4.320 -0.001 0.000 0.217 63 A C 2.064 179.603 177.584 -0.075 0.000 1.153 63 A CA 0.693 52.635 52.037 -0.159 0.000 0.692 63 A CB -0.422 18.452 19.000 -0.211 0.000 0.799 63 A HN 0.550 nan 8.150 nan 0.000 0.458 64 L N -2.011 119.174 121.223 -0.063 0.000 2.445 64 L HA 0.230 4.570 4.340 -0.001 0.000 0.207 64 L C 1.586 178.441 176.870 -0.025 0.000 1.053 64 L CA 0.348 55.167 54.840 -0.035 0.000 0.841 64 L CB -0.011 42.029 42.059 -0.031 0.000 1.074 64 L HN 0.222 nan 8.230 nan 0.000 0.479 65 L N 0.189 121.394 121.223 -0.030 0.000 2.667 65 L HA 0.276 4.616 4.340 -0.001 0.000 0.232 65 L C -0.311 176.550 176.870 -0.014 0.000 1.138 65 L CA 0.080 54.908 54.840 -0.020 0.000 0.921 65 L CB 0.460 42.507 42.059 -0.021 0.000 1.180 65 L HN 0.093 nan 8.230 nan 0.000 0.487 66 L N 0.866 122.082 121.223 -0.012 0.000 2.410 66 L HA 0.498 4.838 4.340 -0.001 0.000 0.270 66 L C -2.168 174.733 176.870 0.052 0.000 0.983 66 L CA -1.698 53.148 54.840 0.012 0.000 0.822 66 L CB 2.377 44.428 42.059 -0.013 0.000 1.285 66 L HN -0.137 nan 8.230 nan 0.000 0.409 67 P HA 0.414 nan 4.420 nan 0.000 0.274 67 P C -0.128 177.220 177.300 0.079 0.000 1.237 67 P CA 0.116 63.248 63.100 0.053 0.000 0.793 67 P CB 1.171 32.887 31.700 0.027 0.000 0.977 68 G N 1.187 109.990 108.800 0.005 0.000 2.719 68 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.686 68 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.686 68 G C -0.493 174.345 174.900 -0.104 0.000 1.201 68 G CA -0.608 44.421 45.100 -0.119 0.000 0.768 68 G HN 0.979 nan 8.290 nan 0.000 0.629 69 N N 0.177 118.787 118.700 -0.149 0.000 2.413 69 N HA 0.506 5.246 4.740 -0.001 0.000 0.266 69 N C 1.204 176.710 175.510 -0.006 0.000 1.238 69 N CA -0.527 52.512 53.050 -0.019 0.000 0.972 69 N CB 0.727 39.219 38.487 0.008 0.000 1.210 69 N HN 0.594 nan 8.380 nan 0.000 0.547 70 F N 0.331 120.315 119.950 0.056 0.000 2.216 70 F HA -0.046 4.481 4.527 -0.001 0.000 0.300 70 F C 1.912 177.758 175.800 0.077 0.000 1.085 70 F CA 1.391 59.486 58.000 0.158 0.000 1.326 70 F CB -0.020 39.054 39.000 0.122 0.000 1.027 70 F HN 0.622 nan 8.300 nan 0.000 0.497 71 E N -1.136 119.080 120.200 0.027 0.000 2.150 71 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 71 E C 2.337 178.850 176.600 -0.145 0.000 0.985 71 E CA 1.199 57.561 56.400 -0.064 0.000 0.814 71 E CB -0.319 29.385 29.700 0.007 0.000 0.752 71 E HN 0.295 nan 8.360 nan 0.000 0.466 72 S N -0.338 115.242 115.700 -0.201 0.000 2.406 72 S HA -0.135 4.334 4.470 -0.001 0.000 0.228 72 S C 1.604 176.044 174.600 -0.268 0.000 1.020 72 S CA 0.962 59.014 58.200 -0.247 0.000 0.965 72 S CB -0.118 62.897 63.200 -0.309 0.000 0.798 72 S HN 0.369 nan 8.310 nan 0.000 0.488 73 H N 0.332 119.308 119.070 -0.156 0.000 2.436 73 H HA 0.198 4.753 4.556 -0.001 0.000 0.294 73 H C 1.950 177.139 175.328 -0.232 0.000 1.048 73 H CA 1.251 57.191 56.048 -0.180 0.000 1.353 73 H CB 0.007 29.656 29.762 -0.189 0.000 1.414 73 H HN 0.279 nan 8.280 nan 0.000 0.536 74 L N 0.503 121.587 121.223 -0.231 0.000 2.156 74 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 74 L C 2.040 178.847 176.870 -0.106 0.000 1.095 74 L CA 0.848 55.559 54.840 -0.214 0.000 0.770 74 L CB -0.056 41.838 42.059 -0.275 0.000 0.914 74 L HN 0.324 nan 8.230 nan 0.000 0.439 75 E N -0.087 120.057 120.200 -0.095 0.000 2.274 75 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 75 E C 2.078 178.652 176.600 -0.043 0.000 0.996 75 E CA 0.830 57.194 56.400 -0.060 0.000 0.840 75 E CB 0.002 29.666 29.700 -0.060 0.000 0.772 75 E HN 0.313 nan 8.360 nan 0.000 0.491 76 L N 0.298 121.496 121.223 -0.041 0.000 2.240 76 L HA -0.049 4.291 4.340 -0.001 0.000 0.211 76 L C 2.134 179.000 176.870 -0.007 0.000 1.106 76 L CA 0.701 55.533 54.840 -0.013 0.000 0.793 76 L CB -0.009 42.060 42.059 0.017 0.000 0.927 76 L HN -0.149 nan 8.230 nan 0.000 0.446 77 V N -0.151 119.752 119.914 -0.019 0.000 2.343 77 V HA -0.261 3.859 4.120 -0.001 0.000 0.247 77 V C 1.315 177.405 176.094 -0.007 0.000 1.051 77 V CA 1.468 63.761 62.300 -0.013 0.000 1.036 77 V CB -0.701 31.106 31.823 -0.026 0.000 0.654 77 V HN 0.413 nan 8.190 nan 0.000 0.451 78 K N 0.444 120.837 120.400 -0.011 0.000 2.449 78 K HA 0.166 4.486 4.320 -0.001 0.000 0.237 78 K C 0.899 177.496 176.600 -0.004 0.000 1.265 78 K CA -0.081 56.203 56.287 -0.005 0.000 1.193 78 K CB 0.263 32.758 32.500 -0.008 0.000 1.515 78 K HN 0.276 nan 8.250 nan 0.000 0.259 79 S N 0.749 116.449 115.700 -0.000 0.000 2.583 79 S HA 0.093 4.563 4.470 -0.001 0.000 0.203 79 S C 0.537 175.138 174.600 0.002 0.000 0.952 79 S CA -0.276 57.924 58.200 0.001 0.000 0.887 79 S CB 0.150 63.352 63.200 0.002 0.000 0.857 79 S HN 0.459 nan 8.310 nan 0.000 0.611 80 L N 3.106 124.332 121.223 0.005 0.000 2.448 80 L HA 0.197 4.537 4.340 -0.001 0.000 0.278 80 L C 0.749 177.623 176.870 0.006 0.000 1.201 80 L CA -0.166 54.678 54.840 0.005 0.000 1.036 80 L CB -0.709 41.354 42.059 0.007 0.000 1.325 80 L HN 0.662 nan 8.230 nan 0.000 0.441 81 C N 2.491 121.794 119.300 0.005 0.000 0.168 81 C HA -0.356 4.104 4.460 -0.001 0.000 0.017 81 C C 1.653 176.647 174.990 0.007 0.000 0.171 81 C CA 1.233 60.254 59.018 0.005 0.000 0.499 81 C CB -1.214 26.530 27.740 0.006 0.000 3.212 81 C HN 0.838 nan 8.230 nan 0.000 1.118 82 L N 1.035 122.265 121.223 0.010 0.000 3.128 82 L HA 0.416 4.755 4.340 -0.001 0.000 0.277 82 L C 1.048 177.931 176.870 0.021 0.000 1.171 82 L CA 1.055 55.904 54.840 0.014 0.000 1.008 82 L CB 0.328 42.395 42.059 0.014 0.000 1.442 82 L HN 1.646 nan 8.230 nan 0.000 0.584 83 G N 1.558 110.370 108.800 0.020 0.000 3.316 83 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.445 83 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.445 83 G C -2.144 172.774 174.900 0.029 0.000 1.002 83 G CA -0.482 44.633 45.100 0.026 0.000 0.818 83 G HN 0.053 nan 8.290 nan 0.000 0.404 84 P HA -0.075 nan 4.420 nan 0.000 0.210 84 P C 1.882 179.193 177.300 0.019 0.000 1.185 84 P CA 2.900 66.008 63.100 0.013 0.000 0.924 84 P CB 0.086 31.787 31.700 0.003 0.000 0.786 85 T N -5.207 109.360 114.554 0.022 0.000 3.043 85 T HA 0.272 4.622 4.350 -0.001 0.000 0.272 85 T C 1.410 176.163 174.700 0.088 0.000 0.990 85 T CA -0.208 61.914 62.100 0.037 0.000 0.897 85 T CB -0.829 68.027 68.868 -0.019 0.000 1.111 85 T HN -0.095 nan 8.240 nan 0.000 0.529 86 L N 0.176 121.438 121.223 0.065 0.000 2.291 86 L HA 0.264 4.604 4.340 -0.001 0.000 0.214 86 L C 2.237 179.157 176.870 0.084 0.000 1.120 86 L CA 0.553 55.434 54.840 0.067 0.000 0.799 86 L CB -0.395 41.688 42.059 0.041 0.000 0.925 86 L HN 0.235 nan 8.230 nan 0.000 0.446 87 I N -1.333 119.293 120.570 0.093 0.000 2.546 87 I HA -0.293 3.877 4.170 -0.001 0.000 0.255 87 I C 2.187 178.384 176.117 0.133 0.000 1.163 87 I CA 1.281 62.638 61.300 0.094 0.000 1.457 87 I CB -0.073 37.975 38.000 0.081 0.000 1.092 87 I HN 0.183 nan 8.210 nan 0.000 0.434 88 Y N 0.252 120.575 120.300 0.039 0.000 2.365 88 Y HA -0.147 4.402 4.550 -0.001 0.000 0.293 88 Y C 2.368 178.320 175.900 0.087 0.000 1.119 88 Y CA 1.831 59.965 58.100 0.057 0.000 1.203 88 Y CB -0.284 38.191 38.460 0.026 0.000 1.026 88 Y HN 0.115 nan 8.280 nan 0.000 0.549 89 T N 0.242 114.898 114.554 0.169 0.000 2.737 89 T HA -0.140 4.210 4.350 -0.001 0.000 0.265 89 T C 2.097 176.850 174.700 0.090 0.000 1.038 89 T CA 1.338 63.506 62.100 0.113 0.000 1.144 89 T CB -0.661 68.260 68.868 0.089 0.000 0.866 89 T HN 0.427 nan 8.240 nan 0.000 0.434 90 A N 1.273 124.130 122.820 0.063 0.000 1.969 90 A HA 0.003 4.323 4.320 -0.001 0.000 0.218 90 A C 2.210 179.809 177.584 0.025 0.000 1.169 90 A CA 1.564 53.627 52.037 0.045 0.000 0.635 90 A CB -0.434 18.589 19.000 0.039 0.000 0.810 90 A HN 0.435 nan 8.150 nan 0.000 0.445 91 K N -1.721 118.680 120.400 0.002 0.000 2.155 91 K HA -0.019 4.300 4.320 -0.001 0.000 0.203 91 K C 1.552 178.115 176.600 -0.060 0.000 1.052 91 K CA 1.085 57.349 56.287 -0.039 0.000 0.948 91 K CB -0.249 32.213 32.500 -0.063 0.000 0.728 91 K HN 0.411 nan 8.250 nan 0.000 0.448 92 F N 0.211 120.018 119.950 -0.237 0.000 2.293 92 F HA 0.094 4.621 4.527 -0.001 0.000 0.297 92 F C 1.776 177.552 175.800 -0.042 0.000 1.089 92 F CA 1.418 59.304 58.000 -0.191 0.000 1.377 92 F CB -0.252 38.592 39.000 -0.261 0.000 1.051 92 F HN 0.043 nan 8.300 nan 0.000 0.511 93 G N 0.370 109.200 108.800 0.049 0.000 2.534 93 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.217 93 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.217 93 G C 1.518 176.405 174.900 -0.021 0.000 1.128 93 G CA 0.756 45.865 45.100 0.015 0.000 0.784 93 G HN 0.322 nan 8.290 nan 0.000 0.542 94 I N 0.121 120.663 120.570 -0.046 0.000 2.429 94 I HA 0.060 4.229 4.170 -0.001 0.000 0.247 94 I C 2.622 178.687 176.117 -0.087 0.000 1.099 94 I CA 0.578 61.844 61.300 -0.056 0.000 1.422 94 I CB -0.602 37.369 38.000 -0.048 0.000 1.112 94 I HN 0.077 nan 8.210 nan 0.000 0.430 95 V N 0.341 120.183 119.914 -0.120 0.000 2.871 95 V HA -0.200 3.919 4.120 -0.001 0.000 0.256 95 V C 2.276 178.277 176.094 -0.155 0.000 1.082 95 V CA 0.990 63.210 62.300 -0.133 0.000 1.105 95 V CB -0.284 31.468 31.823 -0.117 0.000 0.713 95 V HN 0.241 nan 8.190 nan 0.000 0.473 96 F N 2.840 122.546 119.950 -0.408 0.000 2.084 96 F HA 0.030 4.557 4.527 -0.001 0.000 0.296 96 F C -0.072 175.642 175.800 -0.144 0.000 1.111 96 F CA 1.927 59.686 58.000 -0.403 0.000 1.224 96 F CB -1.205 37.406 39.000 -0.648 0.000 0.991 96 F HN 0.257 nan 8.300 nan 0.000 0.471 97 P HA -0.135 nan 4.420 nan 0.000 0.223 97 P C 2.164 179.419 177.300 -0.076 0.000 1.151 97 P CA 1.035 64.084 63.100 -0.086 0.000 0.787 97 P CB -0.187 31.498 31.700 -0.025 0.000 0.788 98 L N -0.990 120.171 121.223 -0.104 0.000 2.072 98 L HA -0.033 4.307 4.340 -0.001 0.000 0.205 98 L C 2.118 178.924 176.870 -0.106 0.000 1.079 98 L CA 1.807 56.579 54.840 -0.112 0.000 0.752 98 L CB -1.009 40.971 42.059 -0.130 0.000 0.906 98 L HN -0.033 nan 8.230 nan 0.000 0.436 99 M N -1.482 118.046 119.600 -0.121 0.000 2.200 99 M HA -0.200 4.279 4.480 -0.001 0.000 0.265 99 M C 2.206 178.503 176.300 -0.006 0.000 1.066 99 M CA 1.200 56.435 55.300 -0.108 0.000 1.127 99 M CB -1.266 31.334 32.600 -0.001 0.000 1.379 99 M HN 0.250 nan 8.290 nan 0.000 0.420 100 Y N 0.199 120.401 120.300 -0.164 0.000 2.128 100 Y HA -0.309 4.240 4.550 -0.001 0.000 0.284 100 Y C 2.639 178.543 175.900 0.006 0.000 1.154 100 Y CA 2.474 60.514 58.100 -0.100 0.000 1.149 100 Y CB -0.624 37.682 38.460 -0.257 0.000 0.976 100 Y HN 0.367 nan 8.280 nan 0.000 0.505 101 H N -0.877 118.186 119.070 -0.011 0.000 2.421 101 H HA -0.101 4.455 4.556 -0.001 0.000 0.298 101 H C 1.969 177.218 175.328 -0.130 0.000 1.087 101 H CA 2.152 58.139 56.048 -0.102 0.000 1.330 101 H CB -0.061 29.592 29.762 -0.182 0.000 1.388 101 H HN 0.371 nan 8.280 nan 0.000 0.526 102 T N -0.957 113.534 114.554 -0.105 0.000 2.770 102 T HA -0.156 4.194 4.350 -0.001 0.000 0.263 102 T C 1.565 176.069 174.700 -0.326 0.000 1.039 102 T CA 1.433 63.368 62.100 -0.275 0.000 1.142 102 T CB -0.450 68.131 68.868 -0.478 0.000 0.868 102 T HN 0.495 nan 8.240 nan 0.000 0.435 103 W N 1.797 122.996 121.300 -0.168 0.000 2.409 103 W HA 0.083 4.743 4.660 -0.001 0.000 0.299 103 W C 2.582 178.932 176.519 -0.280 0.000 1.203 103 W CA 0.120 57.343 57.345 -0.203 0.000 1.298 103 W CB -0.319 29.024 29.460 -0.193 0.000 1.127 103 W HN 0.243 nan 8.180 nan 0.000 0.528 104 N N 0.373 118.973 118.700 -0.168 0.000 2.309 104 N HA -0.113 4.627 4.740 -0.001 0.000 0.182 104 N C 1.945 177.287 175.510 -0.280 0.000 1.018 104 N CA 1.236 54.107 53.050 -0.299 0.000 0.876 104 N CB -0.385 37.824 38.487 -0.464 0.000 0.972 104 N HN 0.193 nan 8.380 nan 0.000 0.434 105 G N 1.206 109.879 108.800 -0.212 0.000 2.408 105 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.217 105 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.217 105 G C 1.589 176.393 174.900 -0.160 0.000 1.150 105 G CA 0.291 45.275 45.100 -0.193 0.000 0.776 105 G HN 0.257 nan 8.290 nan 0.000 0.542 106 I N -0.076 120.406 120.570 -0.147 0.000 2.226 106 I HA -0.113 4.056 4.170 -0.001 0.000 0.245 106 I C 2.793 178.774 176.117 -0.226 0.000 1.100 106 I CA 1.039 62.263 61.300 -0.126 0.000 1.374 106 I CB -0.213 37.763 38.000 -0.039 0.000 1.057 106 I HN 0.079 nan 8.210 nan 0.000 0.413 107 R N 0.085 120.375 120.500 -0.349 0.000 2.105 107 R HA -0.215 4.125 4.340 -0.001 0.000 0.239 107 R C 2.361 177.990 176.300 -1.117 0.000 1.135 107 R CA 1.697 57.367 56.100 -0.717 0.000 0.967 107 R CB -0.229 29.606 30.300 -0.776 0.000 0.861 107 R HN 0.370 nan 8.270 nan 0.000 0.442 108 H N -0.248 118.334 119.070 -0.814 0.000 2.387 108 H HA -0.059 4.497 4.556 -0.001 0.000 0.299 108 H C 1.819 177.044 175.328 -0.172 0.000 1.090 108 H CA 1.775 57.569 56.048 -0.423 0.000 1.332 108 H CB 0.025 29.618 29.762 -0.282 0.000 1.386 108 H HN 0.142 nan 8.280 nan 0.000 0.516 109 L N -0.438 120.739 121.223 -0.077 0.000 2.156 109 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 109 L C 1.910 178.756 176.870 -0.040 0.000 1.095 109 L CA 0.771 55.592 54.840 -0.033 0.000 0.770 109 L CB -0.187 41.846 42.059 -0.043 0.000 0.914 109 L HN 0.296 nan 8.230 nan 0.000 0.439 110 I N -1.684 118.811 120.570 -0.126 0.000 2.315 110 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 110 I C 2.167 178.312 176.117 0.048 0.000 1.117 110 I CA 0.962 62.214 61.300 -0.081 0.000 1.404 110 I CB -0.318 37.589 38.000 -0.154 0.000 1.071 110 I HN 0.360 nan 8.210 nan 0.000 0.419 111 W N 1.291 122.554 121.300 -0.062 0.000 2.388 111 W HA -0.144 4.515 4.660 -0.000 0.000 0.294 111 W C 2.174 178.660 176.519 -0.056 0.000 1.212 111 W CA 0.693 57.988 57.345 -0.083 0.000 1.271 111 W CB -1.082 28.281 29.460 -0.162 0.000 1.126 111 W HN 0.201 nan 8.180 nan 0.000 0.535 112 D N -0.194 120.317 120.400 0.185 0.000 2.312 112 D HA -0.076 4.563 4.640 -0.001 0.000 0.211 112 D C 2.057 178.400 176.300 0.072 0.000 0.964 112 D CA 0.827 54.892 54.000 0.109 0.000 0.877 112 D CB -0.142 40.712 40.800 0.090 0.000 0.924 112 D HN 0.116 nan 8.370 nan 0.000 0.515 113 L N -0.599 120.665 121.223 0.069 0.000 2.418 113 L HA 0.153 4.492 4.340 -0.001 0.000 0.218 113 L C 1.862 178.763 176.870 0.050 0.000 1.125 113 L CA 0.964 55.833 54.840 0.048 0.000 0.835 113 L CB -0.009 42.071 42.059 0.035 0.000 0.953 113 L HN 0.186 nan 8.230 nan 0.000 0.454 114 G N -1.411 107.432 108.800 0.073 0.000 2.184 114 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.206 114 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.206 114 G C 0.501 175.441 174.900 0.068 0.000 0.995 114 G CA -0.303 44.831 45.100 0.055 0.000 0.651 114 G HN 0.280 nan 8.290 nan 0.000 0.511 115 K N 0.208 120.668 120.400 0.100 0.000 2.143 115 K HA 0.516 4.836 4.320 -0.001 0.000 0.272 115 K C 1.158 177.868 176.600 0.184 0.000 1.001 115 K CA 0.166 56.513 56.287 0.101 0.000 0.915 115 K CB 1.306 33.848 32.500 0.069 0.000 1.047 115 K HN 1.264 nan 8.250 nan 0.000 0.458 116 G N 2.136 111.018 108.800 0.136 0.000 2.256 116 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.272 116 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.272 116 G C 0.108 175.099 174.900 0.152 0.000 1.076 116 G CA -0.215 44.991 45.100 0.177 0.000 0.882 116 G HN 0.574 nan 8.290 nan 0.000 0.497 117 L N 0.965 122.194 121.223 0.010 0.000 2.928 117 L HA 0.276 4.615 4.340 -0.001 0.000 0.246 117 L C 1.394 178.197 176.870 -0.112 0.000 1.239 117 L CA 0.435 55.186 54.840 -0.148 0.000 1.035 117 L CB 0.154 42.107 42.059 -0.177 0.000 1.360 117 L HN 0.490 nan 8.230 nan 0.000 0.529 118 T N -4.404 110.121 114.554 -0.048 0.000 2.943 118 T HA 0.342 4.692 4.350 -0.001 0.000 0.284 118 T C 1.522 176.204 174.700 -0.029 0.000 1.015 118 T CA -0.822 61.256 62.100 -0.038 0.000 1.042 118 T CB 2.078 70.938 68.868 -0.014 0.000 1.055 118 T HN -0.184 nan 8.240 nan 0.000 0.500 119 I N 1.831 122.385 120.570 -0.027 0.000 2.163 119 I HA -0.057 4.112 4.170 -0.001 0.000 0.243 119 I C -0.266 175.856 176.117 0.009 0.000 1.085 119 I CA 0.889 62.181 61.300 -0.012 0.000 1.347 119 I CB -2.420 35.574 38.000 -0.010 0.000 1.044 119 I HN 0.609 nan 8.210 nan 0.000 0.408 120 P HA -0.171 nan 4.420 nan 0.000 0.217 120 P C 1.680 178.998 177.300 0.031 0.000 1.150 120 P CA 1.445 64.556 63.100 0.019 0.000 0.832 120 P CB -0.092 31.616 31.700 0.013 0.000 0.787 121 Q N -0.929 118.892 119.800 0.035 0.000 2.172 121 Q HA -0.074 4.266 4.340 -0.001 0.000 0.200 121 Q C 2.299 178.354 176.000 0.092 0.000 0.964 121 Q CA 0.726 56.563 55.803 0.057 0.000 0.855 121 Q CB -0.490 28.286 28.738 0.063 0.000 0.918 121 Q HN 0.155 nan 8.270 nan 0.000 0.444 122 L N -0.094 121.181 121.223 0.088 0.000 2.072 122 L HA -0.139 4.200 4.340 -0.001 0.000 0.205 122 L C 2.130 179.074 176.870 0.124 0.000 1.079 122 L CA 1.555 56.476 54.840 0.134 0.000 0.752 122 L CB -0.265 41.822 42.059 0.046 0.000 0.906 122 L HN 0.151 nan 8.230 nan 0.000 0.436 123 T N -1.579 113.023 114.554 0.080 0.000 2.904 123 T HA -0.163 4.187 4.350 -0.001 0.000 0.267 123 T C 1.780 176.518 174.700 0.063 0.000 1.059 123 T CA 1.156 63.300 62.100 0.073 0.000 1.137 123 T CB -0.104 68.796 68.868 0.054 0.000 0.879 123 T HN 0.391 nan 8.240 nan 0.000 0.467 124 Q N 1.240 121.073 119.800 0.055 0.000 1.990 124 Q HA -0.080 4.260 4.340 -0.001 0.000 0.200 124 Q C 2.785 178.804 176.000 0.032 0.000 0.980 124 Q CA 1.731 57.556 55.803 0.037 0.000 0.832 124 Q CB -0.228 28.528 28.738 0.030 0.000 0.897 124 Q HN 0.642 nan 8.270 nan 0.000 0.427 125 S N -0.220 115.507 115.700 0.046 0.000 2.474 125 S HA -0.065 4.405 4.470 -0.001 0.000 0.235 125 S C 1.913 176.523 174.600 0.017 0.000 0.997 125 S CA 0.877 59.089 58.200 0.020 0.000 0.949 125 S CB -0.411 62.809 63.200 0.032 0.000 0.766 125 S HN 0.449 nan 8.310 nan 0.000 0.517 126 G N 1.442 110.283 108.800 0.068 0.000 2.402 126 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.216 126 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.216 126 G C 1.371 176.303 174.900 0.054 0.000 1.162 126 G CA 0.903 46.051 45.100 0.081 0.000 0.777 126 G HN 0.489 nan 8.290 nan 0.000 0.539 127 V N 0.586 120.525 119.914 0.041 0.000 2.453 127 V HA -0.122 3.998 4.120 -0.001 0.000 0.247 127 V C 2.999 179.084 176.094 -0.014 0.000 1.048 127 V CA 1.162 63.478 62.300 0.028 0.000 1.049 127 V CB -0.121 31.718 31.823 0.027 0.000 0.672 127 V HN 0.234 nan 8.190 nan 0.000 0.457 128 V N -0.144 119.745 119.914 -0.042 0.000 2.332 128 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 128 V C 2.434 178.429 176.094 -0.165 0.000 1.055 128 V CA 1.990 64.228 62.300 -0.103 0.000 1.038 128 V CB -0.537 31.225 31.823 -0.103 0.000 0.651 128 V HN 0.416 nan 8.190 nan 0.000 0.450 129 V N -0.686 119.152 119.914 -0.127 0.000 2.358 129 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 129 V C 2.314 178.355 176.094 -0.088 0.000 1.047 129 V CA 1.913 64.127 62.300 -0.143 0.000 1.035 129 V CB -0.437 31.306 31.823 -0.134 0.000 0.658 129 V HN 0.458 nan 8.190 nan 0.000 0.452 130 L N -0.607 120.617 121.223 0.001 0.000 2.093 130 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 130 L C 2.149 179.054 176.870 0.058 0.000 1.085 130 L CA 1.824 56.720 54.840 0.092 0.000 0.755 130 L CB -0.325 41.807 42.059 0.122 0.000 0.904 130 L HN 0.163 nan 8.230 nan 0.000 0.435 131 I N -1.170 119.393 120.570 -0.012 0.000 2.406 131 I HA -0.203 3.967 4.170 -0.001 0.000 0.249 131 I C 2.393 178.459 176.117 -0.084 0.000 1.122 131 I CA 1.126 62.413 61.300 -0.022 0.000 1.431 131 I CB -0.947 37.030 38.000 -0.038 0.000 1.087 131 I HN 0.249 nan 8.210 nan 0.000 0.424 132 L N 0.333 121.409 121.223 -0.245 0.000 2.131 132 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 132 L C 2.514 179.218 176.870 -0.277 0.000 1.092 132 L CA 1.248 55.801 54.840 -0.477 0.000 0.759 132 L CB -0.646 40.741 42.059 -1.121 0.000 0.903 132 L HN 0.229 nan 8.230 nan 0.000 0.435 133 T N -0.777 113.727 114.554 -0.085 0.000 2.746 133 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 133 T C 1.935 176.739 174.700 0.173 0.000 1.039 133 T CA 1.537 63.706 62.100 0.115 0.000 1.142 133 T CB -0.184 68.731 68.868 0.078 0.000 0.866 133 T HN 0.100 nan 8.240 nan 0.000 0.444 134 V N 1.303 121.347 119.914 0.216 0.000 2.358 134 V HA -0.068 4.052 4.120 -0.001 0.000 0.246 134 V C 2.454 178.709 176.094 0.268 0.000 1.047 134 V CA 1.388 63.889 62.300 0.334 0.000 1.035 134 V CB -0.704 31.285 31.823 0.276 0.000 0.658 134 V HN 0.404 nan 8.190 nan 0.000 0.452 135 L N 0.886 122.201 121.223 0.153 0.000 2.109 135 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 135 L C 2.676 179.643 176.870 0.161 0.000 1.086 135 L CA 1.698 56.614 54.840 0.126 0.000 0.760 135 L CB -0.594 41.490 42.059 0.041 0.000 0.910 135 L HN 0.532 nan 8.230 nan 0.000 0.437 136 S N -2.013 113.802 115.700 0.190 0.000 2.436 136 S HA -0.066 4.403 4.470 -0.001 0.000 0.228 136 S C 2.036 176.762 174.600 0.210 0.000 1.014 136 S CA 0.909 59.259 58.200 0.250 0.000 0.950 136 S CB -0.096 63.390 63.200 0.476 0.000 0.784 136 S HN 0.256 nan 8.310 nan 0.000 0.504 137 S N 1.471 117.302 115.700 0.219 0.000 2.371 137 S HA 0.060 4.529 4.470 -0.001 0.000 0.224 137 S C 1.933 176.714 174.600 0.302 0.000 1.029 137 S CA 1.079 59.378 58.200 0.165 0.000 0.978 137 S CB -0.444 62.808 63.200 0.087 0.000 0.833 137 S HN 0.412 nan 8.310 nan 0.000 0.466 138 V N 1.723 121.898 119.914 0.435 0.000 2.427 138 V HA -0.074 4.045 4.120 -0.001 0.000 0.248 138 V C 2.554 178.823 176.094 0.291 0.000 1.051 138 V CA 1.797 64.350 62.300 0.421 0.000 1.048 138 V CB -1.336 30.691 31.823 0.340 0.000 0.666 138 V HN 0.582 nan 8.190 nan 0.000 0.456 139 G N -0.663 108.268 108.800 0.219 0.000 2.443 139 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.219 139 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.219 139 G C 1.519 176.506 174.900 0.145 0.000 1.131 139 G CA 0.605 45.804 45.100 0.165 0.000 0.775 139 G HN 0.481 nan 8.290 nan 0.000 0.547 140 L N -0.085 121.220 121.223 0.136 0.000 2.408 140 L HA 0.260 4.599 4.340 -0.001 0.000 0.215 140 L C 3.147 180.066 176.870 0.081 0.000 1.081 140 L CA 0.559 55.454 54.840 0.092 0.000 0.840 140 L CB -0.019 42.074 42.059 0.058 0.000 1.002 140 L HN 0.246 nan 8.230 nan 0.000 0.468 141 A N 0.499 123.371 122.820 0.087 0.000 1.972 141 A HA 0.033 4.353 4.320 -0.001 0.000 0.219 141 A C 1.531 179.196 177.584 0.134 0.000 1.169 141 A CA 1.304 53.331 52.037 -0.017 0.000 0.635 141 A CB -0.398 18.449 19.000 -0.255 0.000 0.810 141 A HN 0.282 nan 8.150 nan 0.000 0.446 142 A N -0.401 122.604 122.820 0.309 0.000 3.000 142 A HA 0.701 5.021 4.320 -0.001 0.000 0.315 142 A C -0.115 177.572 177.584 0.171 0.000 1.434 142 A CA -0.199 52.033 52.037 0.325 0.000 1.108 142 A CB -0.394 18.802 19.000 0.327 0.000 1.171 142 A HN 0.515 nan 8.150 nan 0.000 0.524 143 M N 0.000 119.679 119.600 0.132 0.000 2.572 143 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 143 M CA 0.000 55.353 55.300 0.089 0.000 0.988 143 M CB 0.000 32.645 32.600 0.074 0.000 1.302 143 M HN 0.000 nan 8.290 nan 0.000 0.411