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 1us7_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASETFEFQAE ITQLMSLIIN TVYSNKEIFL RELISNASDA LDKIRYKSLS DATA SEQUENCE DPKQLETEPD LFIRITPKPE QKVLEIRDSG IGMTKAELIN NLGTIAKSGT DATA SEQUENCE KAFMEALSAG ADVSMIGQFG VGFYSLFLVA DRVQVISKSN DDEQYIWESN DATA SEQUENCE AGGSFTVTLD EVNERIGRGT ILRLFLKDDQ LEYLEEKRIK EVIKRHSEFV DATA SEQUENCE AYPIQLV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.597 177.584 0.022 0.000 1.274 2 A CA 0.000 52.045 52.037 0.013 0.000 0.836 2 A CB 0.000 19.012 19.000 0.021 0.000 0.831 3 S N 0.371 116.076 115.700 0.008 0.000 2.576 3 S HA 0.557 5.027 4.470 -0.001 0.000 0.276 3 S C -0.168 174.401 174.600 -0.053 0.000 1.339 3 S CA -0.026 58.181 58.200 0.012 0.000 1.039 3 S CB 0.825 64.029 63.200 0.006 0.000 0.902 3 S HN 0.549 nan 8.310 nan 0.000 0.516 4 E N 1.158 121.315 120.200 -0.070 0.000 2.195 4 E HA 0.464 4.814 4.350 -0.001 0.000 0.271 4 E C -0.875 175.445 176.600 -0.466 0.000 0.923 4 E CA -0.816 55.423 56.400 -0.269 0.000 0.790 4 E CB 1.995 31.578 29.700 -0.194 0.000 1.155 4 E HN 0.651 nan 8.360 nan 0.000 0.402 5 T N 2.465 116.576 114.554 -0.739 0.000 2.807 5 T HA 0.561 4.911 4.350 -0.001 0.000 0.279 5 T C -1.060 172.970 174.700 -1.116 0.000 0.993 5 T CA -0.504 61.165 62.100 -0.718 0.000 0.970 5 T CB 0.331 68.942 68.868 -0.428 0.000 0.950 5 T HN 0.238 nan 8.240 nan 0.000 0.441 6 F N 0.847 120.355 119.950 -0.736 0.000 2.599 6 F HA 0.542 5.068 4.527 -0.001 0.000 0.311 6 F C 0.239 175.530 175.800 -0.847 0.000 1.076 6 F CA -1.325 56.222 58.000 -0.755 0.000 0.937 6 F CB 1.677 40.179 39.000 -0.830 0.000 1.282 6 F HN 0.301 nan 8.300 nan 0.000 0.460 7 E N 1.221 121.290 120.200 -0.219 0.000 2.283 7 E HA 0.354 4.704 4.350 -0.001 0.000 0.278 7 E C -1.002 175.666 176.600 0.114 0.000 1.027 7 E CA -0.385 55.978 56.400 -0.063 0.000 0.843 7 E CB 0.570 30.291 29.700 0.034 0.000 1.062 7 E HN 0.227 nan 8.360 nan 0.000 0.401 8 F N 2.164 122.296 119.950 0.303 0.000 2.553 8 F HA -0.008 4.519 4.527 -0.001 0.000 0.356 8 F C 1.330 177.249 175.800 0.199 0.000 1.142 8 F CA 0.061 58.290 58.000 0.381 0.000 1.322 8 F CB 0.463 39.644 39.000 0.302 0.000 1.126 8 F HN 0.201 nan 8.300 nan 0.000 0.599 9 Q N 1.711 121.735 119.800 0.374 0.000 2.354 9 Q HA -0.032 4.307 4.340 -0.001 0.000 0.310 9 Q C 1.163 177.270 176.000 0.179 0.000 1.104 9 Q CA 0.594 56.526 55.803 0.215 0.000 0.968 9 Q CB 0.249 29.082 28.738 0.159 0.000 1.251 9 Q HN 0.868 nan 8.270 nan 0.000 0.411 10 A N 3.186 126.070 122.820 0.106 0.000 1.978 10 A HA -0.227 4.092 4.320 -0.001 0.000 0.220 10 A C 1.789 179.382 177.584 0.015 0.000 1.170 10 A CA 1.818 53.892 52.037 0.061 0.000 0.636 10 A CB -0.141 18.881 19.000 0.037 0.000 0.810 10 A HN 0.744 nan 8.150 nan 0.000 0.448 11 E N -0.050 120.156 120.200 0.011 0.000 2.106 11 E HA -0.082 4.267 4.350 -0.001 0.000 0.192 11 E C 1.760 178.309 176.600 -0.084 0.000 0.984 11 E CA 1.107 57.489 56.400 -0.030 0.000 0.806 11 E CB -0.322 29.369 29.700 -0.015 0.000 0.750 11 E HN 0.738 nan 8.360 nan 0.000 0.458 12 I N 0.389 120.911 120.570 -0.081 0.000 2.179 12 I HA -0.272 3.898 4.170 -0.001 0.000 0.242 12 I C 2.118 178.028 176.117 -0.344 0.000 1.088 12 I CA 1.299 62.455 61.300 -0.240 0.000 1.357 12 I CB -0.557 37.373 38.000 -0.117 0.000 1.051 12 I HN 0.083 nan 8.210 nan 0.000 0.409 13 T N 0.262 114.674 114.554 -0.236 0.000 2.720 13 T HA -0.246 4.103 4.350 -0.001 0.000 0.268 13 T C 1.901 176.481 174.700 -0.200 0.000 1.037 13 T CA 1.508 63.454 62.100 -0.257 0.000 1.144 13 T CB -0.315 68.511 68.868 -0.070 0.000 0.864 13 T HN 0.409 nan 8.240 nan 0.000 0.444 14 Q N 0.136 119.856 119.800 -0.134 0.000 2.061 14 Q HA -0.085 4.255 4.340 -0.001 0.000 0.204 14 Q C 2.356 178.275 176.000 -0.134 0.000 0.984 14 Q CA 1.223 56.957 55.803 -0.115 0.000 0.846 14 Q CB -0.378 28.308 28.738 -0.086 0.000 0.902 14 Q HN 0.318 nan 8.270 nan 0.000 0.421 15 L N 0.212 121.342 121.223 -0.155 0.000 2.083 15 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 15 L C 2.024 178.827 176.870 -0.112 0.000 1.083 15 L CA 1.701 56.471 54.840 -0.116 0.000 0.752 15 L CB -0.291 41.701 42.059 -0.111 0.000 0.899 15 L HN 0.254 nan 8.230 nan 0.000 0.433 16 M N -1.672 117.800 119.600 -0.214 0.000 2.159 16 M HA -0.195 4.285 4.480 -0.001 0.000 0.263 16 M C 2.469 178.626 176.300 -0.238 0.000 1.063 16 M CA 1.706 56.851 55.300 -0.257 0.000 1.110 16 M CB -0.481 31.815 32.600 -0.508 0.000 1.374 16 M HN 0.378 nan 8.290 nan 0.000 0.411 17 S N 1.008 116.588 115.700 -0.200 0.000 2.353 17 S HA -0.108 4.361 4.470 -0.001 0.000 0.222 17 S C 1.809 176.359 174.600 -0.083 0.000 1.035 17 S CA 1.234 59.350 58.200 -0.140 0.000 1.025 17 S CB -0.273 62.858 63.200 -0.114 0.000 0.902 17 S HN 0.388 nan 8.310 nan 0.000 0.440 18 L N 1.139 122.320 121.223 -0.069 0.000 2.042 18 L HA -0.125 4.215 4.340 -0.001 0.000 0.210 18 L C 2.400 179.270 176.870 -0.001 0.000 1.076 18 L CA 0.973 55.788 54.840 -0.042 0.000 0.749 18 L CB -0.601 41.423 42.059 -0.059 0.000 0.893 18 L HN 0.361 nan 8.230 nan 0.000 0.432 19 I N -0.190 120.395 120.570 0.026 0.000 2.202 19 I HA -0.279 3.891 4.170 -0.001 0.000 0.242 19 I C 2.515 178.690 176.117 0.097 0.000 1.091 19 I CA 1.652 63.007 61.300 0.091 0.000 1.368 19 I CB -0.628 37.475 38.000 0.171 0.000 1.058 19 I HN 0.255 nan 8.210 nan 0.000 0.410 20 I N 1.008 121.614 120.570 0.061 0.000 2.493 20 I HA -0.254 3.916 4.170 -0.001 0.000 0.254 20 I C 1.888 178.033 176.117 0.047 0.000 1.160 20 I CA 1.189 62.533 61.300 0.073 0.000 1.445 20 I CB -0.078 37.913 38.000 -0.015 0.000 1.086 20 I HN 0.268 nan 8.210 nan 0.000 0.433 21 N N -0.036 118.677 118.700 0.023 0.000 2.392 21 N HA -0.015 4.724 4.740 -0.001 0.000 0.177 21 N C 0.803 176.338 175.510 0.042 0.000 1.066 21 N CA 0.230 53.294 53.050 0.023 0.000 0.895 21 N CB 0.008 38.495 38.487 0.001 0.000 0.988 21 N HN 0.220 nan 8.380 nan 0.000 0.457 22 T N 0.823 115.412 114.554 0.058 0.000 2.940 22 T HA 0.095 4.445 4.350 -0.001 0.000 0.309 22 T C 1.527 176.294 174.700 0.112 0.000 1.056 22 T CA -0.186 61.964 62.100 0.083 0.000 1.137 22 T CB 0.865 69.790 68.868 0.096 0.000 0.976 22 T HN 0.022 nan 8.240 nan 0.000 0.547 23 V N 3.815 123.795 119.914 0.110 0.000 3.649 23 V HA 0.309 4.429 4.120 -0.001 0.000 0.275 23 V C 0.798 176.973 176.094 0.135 0.000 1.281 23 V CA -0.497 61.863 62.300 0.100 0.000 1.143 23 V CB -1.780 30.081 31.823 0.062 0.000 0.892 23 V HN 0.866 nan 8.190 nan 0.000 0.441 24 Y N 3.166 123.492 120.300 0.043 0.000 2.996 24 Y HA -0.125 4.424 4.550 -0.001 0.000 0.367 24 Y C 1.703 177.640 175.900 0.062 0.000 1.251 24 Y CA 0.729 58.860 58.100 0.053 0.000 1.614 24 Y CB 0.581 39.079 38.460 0.064 0.000 1.123 24 Y HN 0.503 nan 8.280 nan 0.000 0.571 25 S N 1.967 117.420 115.700 -0.411 0.000 2.558 25 S HA -0.019 4.450 4.470 -0.001 0.000 0.217 25 S C 0.678 175.101 174.600 -0.295 0.000 0.975 25 S CA 0.254 58.307 58.200 -0.245 0.000 0.912 25 S CB -0.091 63.018 63.200 -0.152 0.000 0.776 25 S HN 0.699 nan 8.310 nan 0.000 0.526 26 N N 1.713 120.017 118.700 -0.660 0.000 3.271 26 N HA 0.295 5.035 4.740 -0.001 0.000 0.303 26 N C 0.511 176.080 175.510 0.097 0.000 1.415 26 N CA -0.294 52.607 53.050 -0.247 0.000 1.159 26 N CB 0.014 38.319 38.487 -0.302 0.000 1.432 26 N HN 0.277 nan 8.380 nan 0.000 0.521 27 K N -0.072 120.421 120.400 0.155 0.000 2.362 27 K HA -0.127 4.193 4.320 -0.001 0.000 0.200 27 K C 1.262 178.009 176.600 0.244 0.000 1.046 27 K CA 1.005 57.434 56.287 0.237 0.000 0.952 27 K CB 0.205 32.814 32.500 0.182 0.000 0.753 27 K HN 0.609 nan 8.250 nan 0.000 0.466 28 E N 1.324 121.670 120.200 0.244 0.000 2.409 28 E HA -0.167 4.183 4.350 -0.001 0.000 0.198 28 E C 1.605 178.180 176.600 -0.043 0.000 1.024 28 E CA 0.781 57.291 56.400 0.184 0.000 0.861 28 E CB -0.574 29.316 29.700 0.317 0.000 0.788 28 E HN 0.401 nan 8.360 nan 0.000 0.521 29 I N 0.203 120.746 120.570 -0.044 0.000 2.800 29 I HA -0.176 3.993 4.170 -0.001 0.000 0.266 29 I C 2.145 178.154 176.117 -0.179 0.000 1.249 29 I CA 0.783 61.950 61.300 -0.221 0.000 1.458 29 I CB -1.099 36.837 38.000 -0.107 0.000 1.093 29 I HN 0.165 nan 8.210 nan 0.000 0.466 30 F N 0.798 120.642 119.950 -0.177 0.000 2.161 30 F HA -0.111 4.416 4.527 -0.000 0.000 0.300 30 F C 1.912 177.600 175.800 -0.187 0.000 1.089 30 F CA 1.406 59.291 58.000 -0.191 0.000 1.282 30 F CB -1.156 37.705 39.000 -0.233 0.000 1.010 30 F HN 0.185 nan 8.300 nan 0.000 0.485 31 L N 1.029 121.396 121.223 -1.426 0.000 2.072 31 L HA 0.022 4.362 4.340 -0.001 0.000 0.205 31 L C 2.778 179.352 176.870 -0.495 0.000 1.079 31 L CA 1.582 55.697 54.840 -1.208 0.000 0.752 31 L CB -0.957 40.395 42.059 -1.179 0.000 0.906 31 L HN 0.269 nan 8.230 nan 0.000 0.436 32 R N -0.458 119.817 120.500 -0.375 0.000 2.112 32 R HA -0.209 4.131 4.340 -0.001 0.000 0.242 32 R C 2.044 178.252 176.300 -0.154 0.000 1.137 32 R CA 1.961 57.942 56.100 -0.197 0.000 0.944 32 R CB -0.213 29.953 30.300 -0.223 0.000 0.857 32 R HN 0.409 nan 8.270 nan 0.000 0.435 33 E N 0.650 120.749 120.200 -0.169 0.000 2.077 33 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 33 E C 2.135 178.679 176.600 -0.094 0.000 0.989 33 E CA 1.077 57.411 56.400 -0.109 0.000 0.800 33 E CB -0.210 29.433 29.700 -0.094 0.000 0.746 33 E HN 0.465 nan 8.360 nan 0.000 0.452 34 L N 0.199 121.346 121.223 -0.126 0.000 2.156 34 L HA -0.047 4.293 4.340 -0.001 0.000 0.208 34 L C 2.493 179.315 176.870 -0.079 0.000 1.095 34 L CA 0.607 55.393 54.840 -0.090 0.000 0.770 34 L CB -0.304 41.695 42.059 -0.100 0.000 0.914 34 L HN 0.066 nan 8.230 nan 0.000 0.439 35 I N -0.841 119.671 120.570 -0.097 0.000 2.286 35 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 35 I C 2.832 178.933 176.117 -0.027 0.000 1.104 35 I CA 1.108 62.375 61.300 -0.054 0.000 1.397 35 I CB -0.140 37.833 38.000 -0.046 0.000 1.072 35 I HN 0.187 nan 8.210 nan 0.000 0.417 36 S N 1.167 116.848 115.700 -0.032 0.000 2.382 36 S HA -0.194 4.276 4.470 -0.001 0.000 0.228 36 S C 1.852 176.435 174.600 -0.028 0.000 1.027 36 S CA 1.809 59.999 58.200 -0.016 0.000 0.991 36 S CB -0.302 62.883 63.200 -0.025 0.000 0.823 36 S HN 0.392 nan 8.310 nan 0.000 0.469 37 N N 1.945 120.621 118.700 -0.041 0.000 2.120 37 N HA 0.041 4.781 4.740 -0.001 0.000 0.188 37 N C 1.904 177.370 175.510 -0.072 0.000 1.024 37 N CA 1.433 54.453 53.050 -0.050 0.000 0.852 37 N CB -0.948 37.519 38.487 -0.032 0.000 1.003 37 N HN 0.527 nan 8.380 nan 0.000 0.424 38 A N 0.001 122.777 122.820 -0.073 0.000 1.933 38 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 38 A C 2.421 179.909 177.584 -0.161 0.000 1.175 38 A CA 1.979 53.948 52.037 -0.114 0.000 0.628 38 A CB -0.937 18.007 19.000 -0.093 0.000 0.814 38 A HN 0.335 nan 8.150 nan 0.000 0.444 39 S N -0.092 115.556 115.700 -0.087 0.000 2.368 39 S HA -0.181 4.288 4.470 -0.001 0.000 0.224 39 S C 1.634 176.203 174.600 -0.051 0.000 1.029 39 S CA 1.655 59.828 58.200 -0.045 0.000 0.988 39 S CB -0.547 62.746 63.200 0.154 0.000 0.838 39 S HN 0.572 nan 8.310 nan 0.000 0.462 40 D N 1.805 122.183 120.400 -0.037 0.000 2.123 40 D HA -0.051 4.588 4.640 -0.001 0.000 0.196 40 D C 2.232 178.480 176.300 -0.088 0.000 0.992 40 D CA 1.376 55.349 54.000 -0.045 0.000 0.833 40 D CB -0.804 39.965 40.800 -0.051 0.000 0.954 40 D HN 0.526 nan 8.370 nan 0.000 0.455 41 A N 0.572 123.316 122.820 -0.127 0.000 1.933 41 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 41 A C 2.380 179.857 177.584 -0.179 0.000 1.175 41 A CA 0.926 52.877 52.037 -0.144 0.000 0.628 41 A CB -0.715 18.189 19.000 -0.160 0.000 0.814 41 A HN 0.210 nan 8.150 nan 0.000 0.444 42 L N -0.708 120.342 121.223 -0.289 0.000 2.109 42 L HA -0.134 4.205 4.340 -0.001 0.000 0.207 42 L C 1.990 178.748 176.870 -0.187 0.000 1.086 42 L CA 1.122 55.713 54.840 -0.415 0.000 0.760 42 L CB -0.544 40.885 42.059 -1.051 0.000 0.910 42 L HN 0.262 nan 8.230 nan 0.000 0.437 43 D N 0.383 120.753 120.400 -0.049 0.000 2.117 43 D HA -0.171 4.468 4.640 -0.001 0.000 0.197 43 D C 2.151 178.497 176.300 0.077 0.000 0.987 43 D CA 1.134 55.197 54.000 0.105 0.000 0.829 43 D CB -0.042 40.816 40.800 0.096 0.000 0.961 43 D HN 0.245 nan 8.370 nan 0.000 0.460 44 K N 0.094 120.505 120.400 0.018 0.000 2.009 44 K HA -0.159 4.161 4.320 -0.001 0.000 0.210 44 K C 2.154 178.793 176.600 0.065 0.000 1.049 44 K CA 0.748 57.058 56.287 0.038 0.000 0.929 44 K CB -0.243 32.247 32.500 -0.017 0.000 0.714 44 K HN 0.063 nan 8.250 nan 0.000 0.440 45 I N 1.277 121.848 120.570 0.003 0.000 2.394 45 I HA -0.208 3.962 4.170 -0.001 0.000 0.251 45 I C 2.315 178.447 176.117 0.024 0.000 1.136 45 I CA 1.257 62.555 61.300 -0.002 0.000 1.425 45 I CB -0.130 37.842 38.000 -0.048 0.000 1.079 45 I HN 0.041 nan 8.210 nan 0.000 0.425 46 R N -1.018 119.513 120.500 0.052 0.000 2.081 46 R HA -0.248 4.091 4.340 -0.001 0.000 0.235 46 R C 2.461 178.814 176.300 0.090 0.000 1.131 46 R CA 1.912 58.060 56.100 0.080 0.000 0.960 46 R CB -0.619 29.762 30.300 0.136 0.000 0.856 46 R HN 0.479 nan 8.270 nan 0.000 0.436 47 Y N 1.222 121.529 120.300 0.013 0.000 2.128 47 Y HA -0.285 4.264 4.550 -0.001 0.000 0.284 47 Y C 2.232 178.130 175.900 -0.002 0.000 1.154 47 Y CA 2.027 60.130 58.100 0.005 0.000 1.149 47 Y CB -0.025 38.436 38.460 0.000 0.000 0.976 47 Y HN -0.042 nan 8.280 nan 0.000 0.505 48 K N -0.183 120.205 120.400 -0.020 0.000 2.147 48 K HA -0.153 4.167 4.320 -0.001 0.000 0.205 48 K C 2.062 178.579 176.600 -0.137 0.000 1.049 48 K CA 1.481 57.711 56.287 -0.094 0.000 0.936 48 K CB -0.270 32.232 32.500 0.004 0.000 0.722 48 K HN 0.464 nan 8.250 nan 0.000 0.446 49 S N -0.032 115.613 115.700 -0.093 0.000 2.593 49 S HA 0.046 4.516 4.470 -0.001 0.000 0.217 49 S C 1.776 176.321 174.600 -0.091 0.000 0.966 49 S CA -0.039 58.119 58.200 -0.070 0.000 0.914 49 S CB -0.200 62.981 63.200 -0.031 0.000 0.776 49 S HN 0.239 nan 8.310 nan 0.000 0.523 50 L N 2.113 123.246 121.223 -0.150 0.000 2.046 50 L HA -0.055 4.285 4.340 -0.001 0.000 0.208 50 L C 2.849 179.634 176.870 -0.141 0.000 1.077 50 L CA 1.552 56.302 54.840 -0.149 0.000 0.747 50 L CB -0.655 41.278 42.059 -0.209 0.000 0.896 50 L HN 0.589 nan 8.230 nan 0.000 0.432 51 S N -3.112 112.482 115.700 -0.177 0.000 2.535 51 S HA 0.019 4.488 4.470 -0.001 0.000 0.214 51 S C 0.522 175.072 174.600 -0.082 0.000 0.980 51 S CA -0.116 58.011 58.200 -0.122 0.000 0.907 51 S CB 0.240 63.361 63.200 -0.133 0.000 0.790 51 S HN 0.291 nan 8.310 nan 0.000 0.510 52 D N 1.453 121.806 120.400 -0.079 0.000 2.823 52 D HA 0.292 4.932 4.640 -0.001 0.000 0.255 52 D C -2.326 173.949 176.300 -0.042 0.000 1.257 52 D CA -1.653 52.315 54.000 -0.053 0.000 0.803 52 D CB 1.486 42.254 40.800 -0.053 0.000 1.384 52 D HN 0.025 nan 8.370 nan 0.000 0.541 53 P HA -0.150 nan 4.420 nan 0.000 0.225 53 P C 1.208 178.499 177.300 -0.015 0.000 1.148 53 P CA 0.667 63.754 63.100 -0.023 0.000 0.779 53 P CB 0.126 31.815 31.700 -0.018 0.000 0.780 54 K N 0.189 120.581 120.400 -0.014 0.000 2.439 54 K HA -0.078 4.241 4.320 -0.001 0.000 0.197 54 K C 1.661 178.256 176.600 -0.008 0.000 1.041 54 K CA 0.659 56.941 56.287 -0.008 0.000 0.970 54 K CB -0.253 32.243 32.500 -0.007 0.000 0.773 54 K HN 0.056 nan 8.250 nan 0.000 0.479 55 Q N 1.042 120.834 119.800 -0.013 0.000 2.170 55 Q HA -0.056 4.284 4.340 -0.001 0.000 0.203 55 Q C 2.139 178.133 176.000 -0.010 0.000 0.976 55 Q CA 1.003 56.798 55.803 -0.012 0.000 0.858 55 Q CB -0.145 28.582 28.738 -0.018 0.000 0.907 55 Q HN 0.446 nan 8.270 nan 0.000 0.433 56 L N 0.444 121.663 121.223 -0.007 0.000 2.275 56 L HA -0.128 4.212 4.340 -0.001 0.000 0.215 56 L C 1.994 178.868 176.870 0.006 0.000 1.119 56 L CA 0.698 55.538 54.840 -0.001 0.000 0.790 56 L CB -0.277 41.786 42.059 0.006 0.000 0.919 56 L HN 0.207 nan 8.230 nan 0.000 0.443 57 E N -0.182 120.022 120.200 0.005 0.000 2.333 57 E HA -0.173 4.176 4.350 -0.001 0.000 0.198 57 E C 1.955 178.563 176.600 0.014 0.000 1.007 57 E CA 1.583 57.989 56.400 0.010 0.000 0.845 57 E CB 0.026 29.731 29.700 0.007 0.000 0.766 57 E HN 0.589 nan 8.360 nan 0.000 0.507 58 T N -1.212 113.348 114.554 0.010 0.000 3.035 58 T HA -0.096 4.253 4.350 -0.001 0.000 0.268 58 T C 0.731 175.444 174.700 0.022 0.000 1.109 58 T CA 0.726 62.834 62.100 0.013 0.000 1.119 58 T CB 0.170 69.042 68.868 0.007 0.000 0.900 58 T HN -0.052 nan 8.240 nan 0.000 0.503 59 E N 0.998 121.212 120.200 0.024 0.000 2.656 59 E HA 0.223 4.573 4.350 -0.001 0.000 0.395 59 E C -2.512 174.116 176.600 0.048 0.000 1.028 59 E CA -1.310 55.118 56.400 0.046 0.000 0.728 59 E CB 0.972 30.693 29.700 0.035 0.000 1.577 59 E HN -0.048 nan 8.360 nan 0.000 0.384 60 P HA -0.030 nan 4.420 nan 0.000 0.223 60 P C -0.046 177.307 177.300 0.088 0.000 1.151 60 P CA 0.398 63.532 63.100 0.056 0.000 0.787 60 P CB 0.306 32.035 31.700 0.048 0.000 0.788 61 D N 0.513 120.997 120.400 0.140 0.000 2.339 61 D HA 0.182 4.821 4.640 -0.001 0.000 0.256 61 D C -0.052 176.394 176.300 0.243 0.000 1.214 61 D CA 0.025 54.166 54.000 0.235 0.000 0.877 61 D CB 0.015 41.016 40.800 0.336 0.000 1.111 61 D HN 0.010 nan 8.370 nan 0.000 0.478 62 L N 5.862 127.199 121.223 0.191 0.000 2.259 62 L HA 0.423 4.762 4.340 -0.001 0.000 0.288 62 L C -0.426 176.553 176.870 0.183 0.000 1.051 62 L CA -0.722 54.164 54.840 0.076 0.000 0.824 62 L CB -0.360 41.779 42.059 0.134 0.000 1.206 62 L HN 0.338 nan 8.230 nan 0.000 0.429 63 F N 2.225 122.172 119.950 -0.004 0.000 2.741 63 F HA 0.738 5.265 4.527 -0.001 0.000 0.313 63 F C -1.383 174.402 175.800 -0.026 0.000 1.153 63 F CA -1.310 56.706 58.000 0.025 0.000 0.931 63 F CB 1.205 40.223 39.000 0.029 0.000 1.335 63 F HN 0.029 nan 8.300 nan 0.000 0.460 64 I N 1.962 122.686 120.570 0.256 0.000 2.509 64 I HA 0.615 4.785 4.170 -0.001 0.000 0.293 64 I C -0.826 175.470 176.117 0.298 0.000 1.020 64 I CA -0.783 60.617 61.300 0.167 0.000 1.088 64 I CB 2.298 40.345 38.000 0.077 0.000 1.267 64 I HN 0.763 nan 8.210 nan 0.000 0.430 65 R N 6.636 127.290 120.500 0.255 0.000 2.564 65 R HA 0.648 4.988 4.340 -0.001 0.000 0.284 65 R C -1.955 174.411 176.300 0.110 0.000 1.031 65 R CA -0.523 55.691 56.100 0.191 0.000 0.904 65 R CB 1.802 32.247 30.300 0.241 0.000 1.199 65 R HN 0.627 nan 8.270 nan 0.000 0.443 66 I N 3.426 124.038 120.570 0.070 0.000 2.362 66 I HA 0.335 4.504 4.170 -0.001 0.000 0.289 66 I C -0.590 175.553 176.117 0.043 0.000 0.994 66 I CA -0.694 60.636 61.300 0.051 0.000 1.158 66 I CB 2.354 40.380 38.000 0.042 0.000 1.315 66 I HN 0.550 nan 8.210 nan 0.000 0.451 67 T N 6.652 121.229 114.554 0.037 0.000 2.906 67 T HA 0.373 4.722 4.350 -0.001 0.000 0.302 67 T C -2.636 172.075 174.700 0.019 0.000 1.002 67 T CA -1.385 60.730 62.100 0.025 0.000 0.988 67 T CB 1.639 70.520 68.868 0.021 0.000 0.972 67 T HN 0.231 nan 8.240 nan 0.000 0.447 68 P HA 0.399 nan 4.420 nan 0.000 0.279 68 P C -0.692 176.609 177.300 0.002 0.000 1.239 68 P CA -0.694 62.417 63.100 0.019 0.000 0.789 68 P CB 0.679 32.398 31.700 0.033 0.000 0.933 69 K N 3.681 124.073 120.400 -0.013 0.000 2.687 69 K HA 0.248 4.568 4.320 -0.001 0.000 0.197 69 K C -2.116 174.476 176.600 -0.013 0.000 1.049 69 K CA -1.455 54.822 56.287 -0.017 0.000 1.030 69 K CB 1.328 33.807 32.500 -0.035 0.000 1.261 69 K HN 0.216 nan 8.250 nan 0.000 0.565 70 P HA -0.175 nan 4.420 nan 0.000 0.218 70 P C 0.845 178.151 177.300 0.009 0.000 1.148 70 P CA 1.057 64.160 63.100 0.006 0.000 0.822 70 P CB 0.394 32.099 31.700 0.008 0.000 0.784 71 E N -0.934 119.272 120.200 0.010 0.000 2.482 71 E HA -0.086 4.264 4.350 -0.001 0.000 0.196 71 E C 1.508 178.124 176.600 0.026 0.000 1.047 71 E CA 0.734 57.144 56.400 0.017 0.000 0.869 71 E CB -0.240 29.470 29.700 0.017 0.000 0.836 71 E HN 0.252 nan 8.360 nan 0.000 0.520 72 Q N -0.666 119.145 119.800 0.018 0.000 2.164 72 Q HA 0.204 4.543 4.340 -0.001 0.000 0.226 72 Q C -0.526 175.488 176.000 0.025 0.000 0.813 72 Q CA -0.097 55.726 55.803 0.033 0.000 0.978 72 Q CB 0.759 29.504 28.738 0.011 0.000 1.149 72 Q HN 0.010 nan 8.270 nan 0.000 0.489 73 K N 0.015 120.420 120.400 0.008 0.000 3.096 73 K HA -0.157 4.162 4.320 -0.001 0.000 0.266 73 K C -1.013 175.555 176.600 -0.053 0.000 1.043 73 K CA 0.249 56.540 56.287 0.008 0.000 0.758 73 K CB -1.800 30.729 32.500 0.049 0.000 1.260 73 K HN 0.020 nan 8.250 nan 0.000 0.481 74 V N 1.092 120.935 119.914 -0.118 0.000 2.628 74 V HA 0.559 4.679 4.120 -0.001 0.000 0.306 74 V C -0.505 175.508 176.094 -0.135 0.000 1.045 74 V CA -0.966 61.181 62.300 -0.255 0.000 0.905 74 V CB 1.856 33.452 31.823 -0.379 0.000 0.997 74 V HN 0.256 nan 8.190 nan 0.000 0.436 75 L N 4.406 125.551 121.223 -0.129 0.000 2.381 75 L HA 0.636 4.976 4.340 -0.001 0.000 0.274 75 L C -0.420 176.421 176.870 -0.049 0.000 0.988 75 L CA 0.140 54.961 54.840 -0.031 0.000 0.824 75 L CB 1.835 43.925 42.059 0.052 0.000 1.263 75 L HN 0.690 nan 8.230 nan 0.000 0.410 76 E N 4.916 125.104 120.200 -0.021 0.000 2.183 76 E HA 0.530 4.879 4.350 -0.001 0.000 0.271 76 E C -1.275 175.339 176.600 0.024 0.000 0.919 76 E CA -0.681 55.714 56.400 -0.009 0.000 0.781 76 E CB 2.336 32.032 29.700 -0.007 0.000 1.140 76 E HN 0.453 nan 8.360 nan 0.000 0.402 77 I N 2.685 123.271 120.570 0.027 0.000 2.411 77 I HA 0.298 4.467 4.170 -0.001 0.000 0.284 77 I C -0.151 175.983 176.117 0.028 0.000 1.012 77 I CA -0.315 61.002 61.300 0.028 0.000 1.119 77 I CB 1.338 39.346 38.000 0.012 0.000 1.261 77 I HN 0.266 nan 8.210 nan 0.000 0.448 78 R N 4.571 125.100 120.500 0.048 0.000 2.532 78 R HA 0.680 5.020 4.340 -0.001 0.000 0.295 78 R C -1.379 174.905 176.300 -0.026 0.000 0.968 78 R CA -0.529 55.594 56.100 0.037 0.000 0.916 78 R CB 1.333 31.702 30.300 0.116 0.000 1.124 78 R HN 0.787 nan 8.270 nan 0.000 0.463 79 D N 0.334 120.651 120.400 -0.140 0.000 2.527 79 D HA 0.171 4.811 4.640 -0.001 0.000 0.233 79 D C -0.761 175.261 176.300 -0.463 0.000 1.063 79 D CA -0.872 52.935 54.000 -0.321 0.000 0.880 79 D CB 2.055 42.700 40.800 -0.258 0.000 1.457 79 D HN 0.361 nan 8.370 nan 0.000 0.475 80 S N -0.072 115.185 115.700 -0.737 0.000 2.596 80 S HA 0.476 4.946 4.470 -0.001 0.000 0.248 80 S C 0.809 175.200 174.600 -0.349 0.000 1.162 80 S CA -0.653 57.211 58.200 -0.560 0.000 1.185 80 S CB -0.349 62.427 63.200 -0.707 0.000 0.833 80 S HN 0.656 nan 8.310 nan 0.000 0.472 81 G N 1.088 109.713 108.800 -0.292 0.000 2.494 81 G HA2 0.446 4.406 3.960 -0.001 0.000 0.270 81 G HA3 0.446 4.406 3.960 -0.001 0.000 0.270 81 G C 0.689 175.499 174.900 -0.150 0.000 1.423 81 G CA -0.697 44.267 45.100 -0.227 0.000 1.055 81 G HN 0.447 nan 8.290 nan 0.000 0.536 82 I N -0.209 120.290 120.570 -0.118 0.000 2.614 82 I HA 0.171 4.341 4.170 -0.001 0.000 0.258 82 I C 1.337 177.409 176.117 -0.075 0.000 1.189 82 I CA 1.526 62.778 61.300 -0.080 0.000 1.462 82 I CB -0.517 37.447 38.000 -0.061 0.000 1.092 82 I HN 0.953 nan 8.210 nan 0.000 0.442 83 G N 0.911 109.656 108.800 -0.091 0.000 2.829 83 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.628 83 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.628 83 G C -0.527 174.325 174.900 -0.080 0.000 1.412 83 G CA -0.237 44.818 45.100 -0.075 0.000 0.864 83 G HN 0.240 nan 8.290 nan 0.000 0.544 84 M N 1.185 120.741 119.600 -0.073 0.000 2.395 84 M HA 0.457 4.937 4.480 -0.001 0.000 0.307 84 M C 0.927 177.203 176.300 -0.040 0.000 1.091 84 M CA -0.444 54.804 55.300 -0.088 0.000 0.919 84 M CB 2.403 34.910 32.600 -0.155 0.000 1.662 84 M HN 1.044 nan 8.290 nan 0.000 0.440 85 T N -1.537 112.987 114.554 -0.049 0.000 2.766 85 T HA 0.180 4.530 4.350 -0.001 0.000 0.295 85 T C 1.025 175.652 174.700 -0.120 0.000 1.024 85 T CA -0.510 61.567 62.100 -0.039 0.000 1.018 85 T CB 1.118 69.956 68.868 -0.051 0.000 1.002 85 T HN 0.856 nan 8.240 nan 0.000 0.532 86 K N 0.547 120.785 120.400 -0.271 0.000 2.044 86 K HA -0.195 4.124 4.320 -0.001 0.000 0.210 86 K C 2.387 178.832 176.600 -0.258 0.000 1.049 86 K CA 1.587 57.569 56.287 -0.508 0.000 0.927 86 K CB -0.919 31.001 32.500 -0.966 0.000 0.713 86 K HN 0.736 nan 8.250 nan 0.000 0.443 87 A N 1.099 123.801 122.820 -0.197 0.000 1.930 87 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 87 A C 1.767 179.268 177.584 -0.138 0.000 1.175 87 A CA 1.639 53.587 52.037 -0.148 0.000 0.627 87 A CB -0.394 18.540 19.000 -0.111 0.000 0.815 87 A HN 0.542 nan 8.150 nan 0.000 0.443 88 E N -0.017 120.100 120.200 -0.138 0.000 2.150 88 E HA -0.104 4.246 4.350 -0.001 0.000 0.193 88 E C 1.847 178.315 176.600 -0.220 0.000 0.985 88 E CA 0.919 57.225 56.400 -0.158 0.000 0.814 88 E CB -0.292 29.323 29.700 -0.141 0.000 0.752 88 E HN 0.618 nan 8.360 nan 0.000 0.466 89 L N 0.653 121.747 121.223 -0.216 0.000 2.046 89 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 89 L C 2.416 179.100 176.870 -0.310 0.000 1.077 89 L CA 1.073 55.719 54.840 -0.323 0.000 0.747 89 L CB -0.336 41.653 42.059 -0.118 0.000 0.896 89 L HN 0.164 nan 8.230 nan 0.000 0.432 90 I N -0.597 119.914 120.570 -0.100 0.000 2.202 90 I HA -0.296 3.874 4.170 -0.001 0.000 0.242 90 I C 2.416 178.482 176.117 -0.085 0.000 1.091 90 I CA 1.458 62.759 61.300 0.002 0.000 1.368 90 I CB -0.421 37.538 38.000 -0.068 0.000 1.058 90 I HN 0.360 nan 8.210 nan 0.000 0.410 91 N N 0.736 119.363 118.700 -0.122 0.000 2.080 91 N HA -0.164 4.576 4.740 -0.001 0.000 0.189 91 N C 1.636 177.077 175.510 -0.115 0.000 1.036 91 N CA 1.306 54.298 53.050 -0.097 0.000 0.846 91 N CB 0.063 38.492 38.487 -0.098 0.000 1.015 91 N HN 0.277 nan 8.380 nan 0.000 0.423 92 N N 0.920 119.503 118.700 -0.194 0.000 2.171 92 N HA -0.032 4.707 4.740 -0.001 0.000 0.184 92 N C 1.780 177.129 175.510 -0.268 0.000 1.021 92 N CA 0.712 53.630 53.050 -0.219 0.000 0.854 92 N CB -0.267 38.051 38.487 -0.280 0.000 0.994 92 N HN 0.296 nan 8.380 nan 0.000 0.426 93 L N -1.007 119.935 121.223 -0.468 0.000 2.249 93 L HA 0.202 4.541 4.340 -0.001 0.000 0.207 93 L C 2.000 178.866 176.870 -0.007 0.000 1.090 93 L CA 0.834 55.359 54.840 -0.524 0.000 0.802 93 L CB -0.241 40.902 42.059 -1.527 0.000 0.947 93 L HN 0.167 nan 8.230 nan 0.000 0.453 94 G N -1.572 107.151 108.800 -0.129 0.000 2.921 94 G HA2 0.070 4.029 3.960 -0.001 0.000 0.213 94 G HA3 0.070 4.029 3.960 -0.001 0.000 0.213 94 G C 1.194 176.252 174.900 0.264 0.000 1.143 94 G CA 0.575 45.688 45.100 0.022 0.000 0.764 94 G HN 0.188 nan 8.290 nan 0.000 0.542 95 T N 0.495 115.135 114.554 0.143 0.000 3.388 95 T HA 0.077 4.427 4.350 -0.001 0.000 0.254 95 T C 2.127 176.881 174.700 0.090 0.000 1.002 95 T CA 0.436 62.612 62.100 0.126 0.000 1.164 95 T CB -0.155 68.754 68.868 0.068 0.000 1.184 95 T HN 0.246 nan 8.240 nan 0.000 0.399 96 I N 0.797 121.394 120.570 0.045 0.000 3.444 96 I HA 0.395 4.564 4.170 -0.001 0.000 0.287 96 I C 2.176 178.325 176.117 0.054 0.000 1.302 96 I CA 0.359 61.679 61.300 0.034 0.000 1.368 96 I CB -0.390 37.611 38.000 0.002 0.000 1.048 96 I HN 0.140 nan 8.210 nan 0.000 0.487 97 A N 1.929 124.803 122.820 0.090 0.000 2.216 97 A HA -0.168 4.152 4.320 -0.001 0.000 0.214 97 A C 2.420 180.057 177.584 0.088 0.000 1.160 97 A CA 1.376 53.490 52.037 0.129 0.000 0.725 97 A CB -0.566 18.592 19.000 0.262 0.000 0.784 97 A HN 0.607 nan 8.150 nan 0.000 0.472 98 K N 0.853 121.299 120.400 0.077 0.000 2.020 98 K HA -0.221 4.099 4.320 -0.001 0.000 0.212 98 K C 2.227 178.858 176.600 0.052 0.000 1.050 98 K CA 2.181 58.502 56.287 0.058 0.000 0.929 98 K CB -0.259 32.279 32.500 0.062 0.000 0.714 98 K HN 0.589 nan 8.250 nan 0.000 0.443 99 S N -0.481 115.256 115.700 0.061 0.000 2.387 99 S HA -0.027 4.443 4.470 -0.001 0.000 0.226 99 S C 2.243 176.905 174.600 0.103 0.000 1.026 99 S CA 0.810 59.051 58.200 0.068 0.000 0.972 99 S CB -0.767 62.469 63.200 0.060 0.000 0.814 99 S HN 0.500 nan 8.310 nan 0.000 0.477 100 G N 2.148 111.021 108.800 0.121 0.000 2.440 100 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.218 100 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.218 100 G C 1.729 176.735 174.900 0.177 0.000 1.154 100 G CA 1.732 46.944 45.100 0.186 0.000 0.767 100 G HN 0.722 nan 8.290 nan 0.000 0.552 101 T N -0.937 113.676 114.554 0.097 0.000 2.942 101 T HA 0.038 4.388 4.350 -0.001 0.000 0.265 101 T C 2.168 176.888 174.700 0.033 0.000 1.062 101 T CA 1.574 63.711 62.100 0.061 0.000 1.139 101 T CB -0.046 68.783 68.868 -0.065 0.000 0.883 101 T HN 0.272 nan 8.240 nan 0.000 0.468 102 K N 2.192 122.606 120.400 0.024 0.000 2.057 102 K HA 0.224 4.544 4.320 -0.001 0.000 0.207 102 K C 2.413 179.006 176.600 -0.013 0.000 1.049 102 K CA 1.376 57.661 56.287 -0.004 0.000 0.931 102 K CB -0.977 31.529 32.500 0.010 0.000 0.714 102 K HN 0.405 nan 8.250 nan 0.000 0.440 103 A N -0.297 122.556 122.820 0.055 0.000 1.930 103 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 103 A C 2.099 179.568 177.584 -0.191 0.000 1.175 103 A CA 1.224 53.313 52.037 0.086 0.000 0.627 103 A CB -0.776 18.426 19.000 0.338 0.000 0.815 103 A HN 0.452 nan 8.150 nan 0.000 0.443 104 F N 0.508 120.140 119.950 -0.530 0.000 2.146 104 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 104 F C 2.234 177.716 175.800 -0.530 0.000 1.096 104 F CA 1.650 59.041 58.000 -1.016 0.000 1.275 104 F CB -0.445 38.162 39.000 -0.654 0.000 1.008 104 F HN 0.140 nan 8.300 nan 0.000 0.480 105 M N -0.033 119.287 119.600 -0.468 0.000 2.149 105 M HA -0.233 4.247 4.480 -0.001 0.000 0.261 105 M C 2.002 178.095 176.300 -0.343 0.000 1.064 105 M CA 1.922 56.965 55.300 -0.428 0.000 1.102 105 M CB -0.668 31.793 32.600 -0.232 0.000 1.369 105 M HN 0.200 nan 8.290 nan 0.000 0.408 106 E N 0.543 120.593 120.200 -0.249 0.000 2.077 106 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 106 E C 2.160 178.645 176.600 -0.191 0.000 0.989 106 E CA 1.301 57.602 56.400 -0.165 0.000 0.800 106 E CB -0.199 29.455 29.700 -0.077 0.000 0.746 106 E HN 0.530 nan 8.360 nan 0.000 0.452 107 A N 1.280 123.930 122.820 -0.284 0.000 1.902 107 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 107 A C 2.202 179.616 177.584 -0.283 0.000 1.181 107 A CA 1.055 52.960 52.037 -0.220 0.000 0.623 107 A CB -0.653 18.212 19.000 -0.225 0.000 0.818 107 A HN 0.132 nan 8.150 nan 0.000 0.443 108 L N 0.517 121.439 121.223 -0.502 0.000 2.191 108 L HA -0.156 4.184 4.340 -0.001 0.000 0.212 108 L C 2.689 179.416 176.870 -0.238 0.000 1.103 108 L CA 1.483 56.066 54.840 -0.429 0.000 0.769 108 L CB -0.384 41.313 42.059 -0.603 0.000 0.908 108 L HN 0.593 nan 8.230 nan 0.000 0.438 109 S N -0.828 114.752 115.700 -0.200 0.000 2.603 109 S HA 0.143 4.613 4.470 -0.001 0.000 0.220 109 S C 1.414 175.965 174.600 -0.081 0.000 0.967 109 S CA 0.337 58.464 58.200 -0.122 0.000 0.920 109 S CB 0.205 63.342 63.200 -0.106 0.000 0.773 109 S HN 0.281 nan 8.310 nan 0.000 0.529 110 A N -0.043 122.731 122.820 -0.077 0.000 2.538 110 A HA 0.717 5.037 4.320 -0.001 0.000 0.269 110 A C 1.349 178.922 177.584 -0.018 0.000 1.231 110 A CA 0.111 52.127 52.037 -0.037 0.000 0.948 110 A CB -0.306 18.682 19.000 -0.020 0.000 1.110 110 A HN 1.336 nan 8.150 nan 0.000 0.529 111 G N -1.712 107.069 108.800 -0.031 0.000 2.229 111 G HA2 0.193 4.153 3.960 -0.001 0.000 0.189 111 G HA3 0.193 4.153 3.960 -0.001 0.000 0.189 111 G C 0.545 175.447 174.900 0.005 0.000 1.000 111 G CA 0.067 45.163 45.100 -0.007 0.000 0.663 111 G HN 1.458 nan 8.290 nan 0.000 0.493 112 A N 0.488 123.301 122.820 -0.012 0.000 2.296 112 A HA 0.621 4.941 4.320 -0.001 0.000 0.264 112 A C 0.464 178.041 177.584 -0.011 0.000 1.097 112 A CA 0.614 52.669 52.037 0.030 0.000 0.811 112 A CB 0.320 19.350 19.000 0.049 0.000 1.072 112 A HN 0.825 nan 8.150 nan 0.000 0.495 113 D N -1.300 119.126 120.400 0.044 0.000 2.585 113 D HA 0.293 4.933 4.640 -0.001 0.000 0.254 113 D C 0.774 177.065 176.300 -0.015 0.000 1.067 113 D CA -0.443 53.548 54.000 -0.015 0.000 1.090 113 D CB 1.002 41.838 40.800 0.060 0.000 1.408 113 D HN 0.143 nan 8.370 nan 0.000 0.554 114 V N 0.748 120.497 119.914 -0.275 0.000 2.370 114 V HA -0.290 3.830 4.120 -0.001 0.000 0.252 114 V C 2.477 178.478 176.094 -0.154 0.000 1.068 114 V CA 2.772 64.903 62.300 -0.281 0.000 1.061 114 V CB -1.073 30.186 31.823 -0.941 0.000 0.656 114 V HN 0.755 nan 8.190 nan 0.000 0.455 115 S N -1.358 114.233 115.700 -0.181 0.000 2.607 115 S HA 0.024 4.494 4.470 -0.001 0.000 0.224 115 S C 1.578 176.203 174.600 0.042 0.000 0.969 115 S CA 0.803 59.005 58.200 0.003 0.000 0.927 115 S CB -0.399 62.889 63.200 0.147 0.000 0.772 115 S HN 0.574 nan 8.310 nan 0.000 0.533 116 M N 0.574 120.245 119.600 0.117 0.000 2.556 116 M HA 0.343 4.823 4.480 -0.001 0.000 0.245 116 M C 1.764 178.094 176.300 0.051 0.000 1.128 116 M CA 0.146 55.557 55.300 0.184 0.000 1.069 116 M CB -0.312 32.505 32.600 0.362 0.000 1.469 116 M HN 0.348 nan 8.290 nan 0.000 0.494 117 I N 0.551 120.901 120.570 -0.366 0.000 2.229 117 I HA -0.284 3.885 4.170 -0.001 0.000 0.250 117 I C 2.035 177.935 176.117 -0.361 0.000 1.096 117 I CA 1.737 62.414 61.300 -1.037 0.000 1.358 117 I CB -0.132 37.381 38.000 -0.812 0.000 1.047 117 I HN 0.352 nan 8.210 nan 0.000 0.422 118 G N -0.484 108.217 108.800 -0.164 0.000 2.598 118 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.215 118 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.215 118 G C 1.348 176.206 174.900 -0.070 0.000 1.131 118 G CA 0.049 45.095 45.100 -0.089 0.000 0.785 118 G HN 0.410 nan 8.290 nan 0.000 0.539 119 Q N -0.315 119.451 119.800 -0.056 0.000 2.369 119 Q HA 0.057 4.397 4.340 -0.001 0.000 0.206 119 Q C 1.118 176.892 176.000 -0.378 0.000 0.963 119 Q CA 0.582 56.270 55.803 -0.193 0.000 0.894 119 Q CB -0.137 28.467 28.738 -0.223 0.000 0.965 119 Q HN 0.650 nan 8.270 nan 0.000 0.475 120 F N -0.797 119.094 119.950 -0.098 0.000 2.678 120 F HA 0.323 4.850 4.527 -0.000 0.000 0.305 120 F C 1.405 177.182 175.800 -0.039 0.000 1.090 120 F CA 0.352 58.325 58.000 -0.046 0.000 1.272 120 F CB 0.746 39.733 39.000 -0.020 0.000 1.060 120 F HN 0.136 nan 8.300 nan 0.000 0.576 121 G N 0.614 109.445 108.800 0.053 0.000 2.157 121 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.248 121 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.248 121 G C 0.617 175.568 174.900 0.085 0.000 0.979 121 G CA 0.490 45.614 45.100 0.040 0.000 0.650 121 G HN 0.600 nan 8.290 nan 0.000 0.529 122 V N -2.207 117.773 119.914 0.110 0.000 3.070 122 V HA 0.689 4.808 4.120 -0.001 0.000 0.345 122 V C 2.001 178.210 176.094 0.192 0.000 1.403 122 V CA 0.962 63.402 62.300 0.232 0.000 1.155 122 V CB -0.022 31.982 31.823 0.301 0.000 1.140 122 V HN 0.894 nan 8.190 nan 0.000 0.505 123 G N 1.037 109.859 108.800 0.036 0.000 2.507 123 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.221 123 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.221 123 G C 1.145 176.042 174.900 -0.004 0.000 1.119 123 G CA 1.466 46.557 45.100 -0.015 0.000 0.751 123 G HN 0.638 nan 8.290 nan 0.000 0.574 124 F N 1.166 121.010 119.950 -0.177 0.000 2.063 124 F HA -0.285 4.242 4.527 -0.001 0.000 0.297 124 F C 2.344 177.957 175.800 -0.312 0.000 1.099 124 F CA 1.847 59.648 58.000 -0.331 0.000 1.220 124 F CB -0.465 38.193 39.000 -0.570 0.000 0.972 124 F HN 0.255 nan 8.300 nan 0.000 0.487 125 Y N 0.587 120.896 120.300 0.014 0.000 2.574 125 Y HA -0.119 4.431 4.550 -0.000 0.000 0.294 125 Y C 2.831 178.727 175.900 -0.006 0.000 1.142 125 Y CA 0.939 59.057 58.100 0.030 0.000 1.314 125 Y CB -1.271 37.336 38.460 0.245 0.000 0.991 125 Y HN 0.265 nan 8.280 nan 0.000 0.555 126 S N 0.762 116.479 115.700 0.029 0.000 2.465 126 S HA -0.196 4.274 4.470 -0.001 0.000 0.241 126 S C 1.811 176.373 174.600 -0.063 0.000 1.000 126 S CA 1.222 59.437 58.200 0.025 0.000 0.964 126 S CB -1.045 62.163 63.200 0.013 0.000 0.763 126 S HN 0.567 nan 8.310 nan 0.000 0.512 127 L N -2.122 118.930 121.223 -0.285 0.000 2.353 127 L HA 0.273 4.613 4.340 -0.001 0.000 0.220 127 L C 1.706 178.279 176.870 -0.494 0.000 1.133 127 L CA 1.274 55.864 54.840 -0.416 0.000 0.798 127 L CB -1.438 40.242 42.059 -0.632 0.000 0.922 127 L HN 0.128 nan 8.230 nan 0.000 0.445 128 F N 0.004 119.884 119.950 -0.118 0.000 2.771 128 F HA 0.115 4.642 4.527 -0.000 0.000 0.299 128 F C 1.924 177.682 175.800 -0.070 0.000 1.177 128 F CA 0.455 58.412 58.000 -0.071 0.000 1.450 128 F CB -0.669 38.325 39.000 -0.010 0.000 1.114 128 F HN 0.080 nan 8.300 nan 0.000 0.587 129 L N -0.507 120.727 121.223 0.018 0.000 2.141 129 L HA -0.128 4.212 4.340 -0.001 0.000 0.209 129 L C 2.040 178.859 176.870 -0.086 0.000 1.094 129 L CA 1.090 55.937 54.840 0.011 0.000 0.763 129 L CB -0.430 41.654 42.059 0.040 0.000 0.908 129 L HN 0.206 nan 8.230 nan 0.000 0.437 130 V N -5.326 114.417 119.914 -0.285 0.000 3.502 130 V HA 0.548 4.668 4.120 -0.001 0.000 0.288 130 V C 0.536 176.494 176.094 -0.227 0.000 1.461 130 V CA 0.005 62.102 62.300 -0.338 0.000 1.029 130 V CB 0.097 31.425 31.823 -0.825 0.000 0.843 130 V HN 0.095 nan 8.190 nan 0.000 0.438 131 A N 1.418 124.126 122.820 -0.186 0.000 2.401 131 A HA 0.737 5.056 4.320 -0.001 0.000 0.310 131 A C 0.064 177.725 177.584 0.129 0.000 1.075 131 A CA 0.188 52.187 52.037 -0.062 0.000 0.746 131 A CB 1.614 20.519 19.000 -0.159 0.000 1.277 131 A HN 0.405 nan 8.150 nan 0.000 0.425 132 D N 0.027 120.535 120.400 0.180 0.000 2.349 132 D HA 0.202 4.841 4.640 -0.001 0.000 0.214 132 D C 0.468 176.963 176.300 0.324 0.000 1.063 132 D CA 0.179 54.330 54.000 0.251 0.000 0.847 132 D CB 0.261 41.149 40.800 0.146 0.000 0.933 132 D HN 0.500 nan 8.370 nan 0.000 0.513 133 R N -0.444 120.246 120.500 0.317 0.000 2.604 133 R HA 0.541 4.881 4.340 -0.001 0.000 0.261 133 R C -2.411 174.097 176.300 0.345 0.000 1.080 133 R CA -0.907 55.382 56.100 0.314 0.000 0.917 133 R CB 2.083 32.424 30.300 0.068 0.000 1.252 133 R HN -0.035 nan 8.270 nan 0.000 0.456 134 V N 3.291 123.405 119.914 0.333 0.000 2.735 134 V HA 0.497 4.617 4.120 -0.001 0.000 0.310 134 V C -1.332 175.021 176.094 0.432 0.000 1.061 134 V CA -0.477 62.027 62.300 0.340 0.000 0.913 134 V CB 2.258 34.162 31.823 0.135 0.000 1.005 134 V HN 0.869 nan 8.190 nan 0.000 0.428 135 Q N 4.111 124.197 119.800 0.476 0.000 2.307 135 Q HA 0.605 4.945 4.340 -0.001 0.000 0.262 135 Q C -1.209 175.011 176.000 0.366 0.000 0.961 135 Q CA -0.616 55.437 55.803 0.415 0.000 0.882 135 Q CB 2.384 31.354 28.738 0.387 0.000 1.264 135 Q HN 0.644 nan 8.270 nan 0.000 0.446 136 V N 5.053 125.231 119.914 0.440 0.000 2.333 136 V HA 0.349 4.469 4.120 -0.001 0.000 0.274 136 V C -0.269 175.979 176.094 0.255 0.000 1.028 136 V CA -0.423 62.067 62.300 0.316 0.000 0.851 136 V CB 0.577 32.555 31.823 0.258 0.000 1.000 136 V HN 0.639 nan 8.190 nan 0.000 0.456 137 I N 4.198 124.873 120.570 0.176 0.000 2.336 137 I HA 0.550 4.720 4.170 -0.001 0.000 0.292 137 I C 0.286 176.463 176.117 0.099 0.000 0.991 137 I CA 0.345 61.733 61.300 0.146 0.000 1.227 137 I CB 1.680 39.753 38.000 0.121 0.000 1.366 137 I HN 0.576 nan 8.210 nan 0.000 0.466 138 S N 4.753 120.516 115.700 0.105 0.000 2.546 138 S HA 0.659 5.128 4.470 -0.001 0.000 0.274 138 S C -1.100 173.544 174.600 0.073 0.000 1.121 138 S CA -0.691 57.545 58.200 0.061 0.000 0.887 138 S CB 1.380 64.597 63.200 0.029 0.000 1.094 138 S HN 0.491 nan 8.310 nan 0.000 0.474 139 K N 2.123 122.545 120.400 0.036 0.000 2.604 139 K HA 0.514 4.833 4.320 -0.001 0.000 0.247 139 K C -0.721 175.889 176.600 0.016 0.000 0.956 139 K CA -0.271 56.039 56.287 0.039 0.000 0.896 139 K CB 1.455 33.971 32.500 0.027 0.000 1.131 139 K HN 0.459 nan 8.250 nan 0.000 0.440 140 S N 3.074 118.790 115.700 0.027 0.000 2.610 140 S HA 0.242 4.711 4.470 -0.001 0.000 0.273 140 S C 0.711 175.318 174.600 0.012 0.000 1.274 140 S CA -0.467 57.736 58.200 0.005 0.000 1.023 140 S CB 0.635 63.837 63.200 0.002 0.000 0.962 140 S HN 0.641 nan 8.310 nan 0.000 0.523 141 N N 2.469 121.169 118.700 0.000 0.000 2.334 141 N HA -0.090 4.650 4.740 -0.001 0.000 0.187 141 N C 0.262 175.780 175.510 0.013 0.000 1.016 141 N CA 1.110 54.163 53.050 0.005 0.000 0.879 141 N CB -0.202 38.283 38.487 -0.002 0.000 0.965 141 N HN 0.601 nan 8.380 nan 0.000 0.438 142 D N -0.465 119.943 120.400 0.014 0.000 2.342 142 D HA 0.109 4.748 4.640 -0.001 0.000 0.221 142 D C -0.123 176.198 176.300 0.035 0.000 1.101 142 D CA 0.281 54.291 54.000 0.017 0.000 0.837 142 D CB 0.518 41.322 40.800 0.005 0.000 0.938 142 D HN 0.142 nan 8.370 nan 0.000 0.508 143 D N -0.529 119.904 120.400 0.055 0.000 2.779 143 D HA 0.091 4.731 4.640 -0.001 0.000 0.331 143 D C -0.542 175.827 176.300 0.114 0.000 1.331 143 D CA -0.407 53.654 54.000 0.102 0.000 0.866 143 D CB 1.295 42.175 40.800 0.133 0.000 1.409 143 D HN -0.348 nan 8.370 nan 0.000 0.486 144 E N 0.245 120.543 120.200 0.163 0.000 2.376 144 E HA 0.139 4.489 4.350 -0.001 0.000 0.254 144 E C -0.127 176.532 176.600 0.099 0.000 1.213 144 E CA -0.287 56.157 56.400 0.073 0.000 0.945 144 E CB 0.223 29.899 29.700 -0.041 0.000 1.057 144 E HN 0.326 nan 8.360 nan 0.000 0.479 145 Q N 0.330 120.115 119.800 -0.025 0.000 2.304 145 Q HA 0.188 4.527 4.340 -0.001 0.000 0.260 145 Q C -1.413 174.494 176.000 -0.155 0.000 0.965 145 Q CA 0.138 55.934 55.803 -0.012 0.000 0.898 145 Q CB 0.302 29.028 28.738 -0.020 0.000 1.196 145 Q HN 0.350 nan 8.270 nan 0.000 0.402 146 Y N 2.459 122.800 120.300 0.068 0.000 2.545 146 Y HA 0.498 5.047 4.550 -0.001 0.000 0.348 146 Y C -0.457 175.519 175.900 0.128 0.000 1.002 146 Y CA -0.893 57.266 58.100 0.098 0.000 1.039 146 Y CB 1.686 40.211 38.460 0.109 0.000 1.271 146 Y HN 0.472 nan 8.280 nan 0.000 0.467 147 I N 1.678 122.441 120.570 0.322 0.000 2.362 147 I HA 0.198 4.368 4.170 -0.001 0.000 0.289 147 I C -1.213 175.139 176.117 0.392 0.000 0.994 147 I CA -0.572 60.907 61.300 0.298 0.000 1.158 147 I CB 1.219 39.345 38.000 0.209 0.000 1.315 147 I HN 0.557 nan 8.210 nan 0.000 0.451 148 W N 7.168 128.576 121.300 0.181 0.000 2.520 148 W HA 0.519 5.179 4.660 -0.001 0.000 0.323 148 W C -0.543 176.106 176.519 0.217 0.000 1.062 148 W CA -0.298 57.158 57.345 0.186 0.000 1.215 148 W CB 1.259 30.770 29.460 0.086 0.000 1.340 148 W HN 0.456 nan 8.180 nan 0.000 0.516 149 E N 4.154 124.283 120.200 -0.119 0.000 2.292 149 E HA 0.501 4.851 4.350 -0.001 0.000 0.272 149 E C -1.563 174.857 176.600 -0.299 0.000 0.881 149 E CA -0.611 55.753 56.400 -0.059 0.000 0.754 149 E CB 2.000 31.708 29.700 0.013 0.000 1.201 149 E HN 0.283 nan 8.360 nan 0.000 0.425 150 S N 2.539 118.225 115.700 -0.023 0.000 2.564 150 S HA 0.379 4.849 4.470 -0.001 0.000 0.274 150 S C -1.007 173.774 174.600 0.301 0.000 1.124 150 S CA -0.704 57.580 58.200 0.141 0.000 0.869 150 S CB 0.905 64.305 63.200 0.333 0.000 1.105 150 S HN 0.642 nan 8.310 nan 0.000 0.472 151 N N 2.028 120.853 118.700 0.210 0.000 2.291 151 N HA 0.387 5.127 4.740 -0.001 0.000 0.244 151 N C 0.552 176.042 175.510 -0.032 0.000 1.216 151 N CA 0.289 53.429 53.050 0.150 0.000 0.879 151 N CB 0.406 38.927 38.487 0.057 0.000 1.167 151 N HN 1.366 nan 8.380 nan 0.000 0.515 152 A N -1.902 120.778 122.820 -0.233 0.000 3.396 152 A HA -0.092 4.227 4.320 -0.001 0.000 0.267 152 A C 0.977 178.365 177.584 -0.328 0.000 1.139 152 A CA 1.084 52.719 52.037 -0.669 0.000 1.115 152 A CB -2.168 16.240 19.000 -0.987 0.000 1.133 152 A HN 0.782 nan 8.150 nan 0.000 0.920 153 G N -1.944 106.789 108.800 -0.111 0.000 2.525 153 G HA2 0.529 4.489 3.960 -0.001 0.000 0.287 153 G HA3 0.529 4.489 3.960 -0.001 0.000 0.287 153 G C 1.240 176.183 174.900 0.072 0.000 1.350 153 G CA 0.069 45.147 45.100 -0.038 0.000 1.039 153 G HN 1.402 nan 8.290 nan 0.000 0.513 154 G N -1.130 107.740 108.800 0.117 0.000 2.586 154 G HA2 0.217 4.177 3.960 -0.001 0.000 0.215 154 G HA3 0.217 4.177 3.960 -0.001 0.000 0.215 154 G C 0.654 175.794 174.900 0.400 0.000 1.128 154 G CA 1.118 46.363 45.100 0.242 0.000 0.774 154 G HN 0.546 nan 8.290 nan 0.000 0.543 155 S N -1.077 114.815 115.700 0.320 0.000 2.570 155 S HA 0.745 5.215 4.470 -0.001 0.000 0.286 155 S C -0.987 173.675 174.600 0.103 0.000 1.099 155 S CA -0.744 57.508 58.200 0.086 0.000 0.913 155 S CB 1.789 64.948 63.200 -0.067 0.000 1.085 155 S HN 0.361 nan 8.310 nan 0.000 0.480 156 F N -0.648 119.130 119.950 -0.286 0.000 2.640 156 F HA 0.894 5.420 4.527 -0.001 0.000 0.324 156 F C -0.120 175.469 175.800 -0.352 0.000 1.077 156 F CA -0.959 56.767 58.000 -0.457 0.000 0.965 156 F CB 0.919 39.309 39.000 -1.015 0.000 1.351 156 F HN 0.527 nan 8.300 nan 0.000 0.487 157 T N -0.705 113.768 114.554 -0.135 0.000 2.912 157 T HA 0.818 5.167 4.350 -0.001 0.000 0.288 157 T C -1.321 173.434 174.700 0.091 0.000 1.030 157 T CA -0.794 61.260 62.100 -0.076 0.000 1.020 157 T CB 1.667 70.491 68.868 -0.074 0.000 1.056 157 T HN 0.722 nan 8.240 nan 0.000 0.480 158 V N 1.938 121.967 119.914 0.191 0.000 2.588 158 V HA 0.724 4.843 4.120 -0.001 0.000 0.304 158 V C -0.409 175.855 176.094 0.284 0.000 1.042 158 V CA -0.667 61.825 62.300 0.320 0.000 0.877 158 V CB 2.084 34.158 31.823 0.419 0.000 0.996 158 V HN 1.221 nan 8.190 nan 0.000 0.425 159 T N 4.646 119.408 114.554 0.347 0.000 2.971 159 T HA 0.443 4.793 4.350 -0.001 0.000 0.304 159 T C -0.662 174.175 174.700 0.228 0.000 1.038 159 T CA -0.502 61.750 62.100 0.253 0.000 1.007 159 T CB 1.727 70.673 68.868 0.130 0.000 1.055 159 T HN 0.555 nan 8.240 nan 0.000 0.451 160 L N 3.119 124.366 121.223 0.041 0.000 2.578 160 L HA 0.177 4.516 4.340 -0.001 0.000 0.279 160 L C 0.124 176.857 176.870 -0.229 0.000 1.227 160 L CA 0.397 54.960 54.840 -0.462 0.000 0.900 160 L CB 0.196 42.061 42.059 -0.323 0.000 1.144 160 L HN 0.559 nan 8.230 nan 0.000 0.496 161 D N 4.731 124.970 120.400 -0.269 0.000 2.316 161 D HA 0.111 4.751 4.640 -0.001 0.000 0.245 161 D C 0.186 176.436 176.300 -0.082 0.000 1.171 161 D CA 0.050 53.994 54.000 -0.094 0.000 0.856 161 D CB 0.790 41.564 40.800 -0.043 0.000 1.090 161 D HN 0.770 nan 8.370 nan 0.000 0.476 162 E N 2.126 122.302 120.200 -0.040 0.000 2.876 162 E HA 0.075 4.425 4.350 -0.001 0.000 0.208 162 E C 0.581 177.178 176.600 -0.003 0.000 0.981 162 E CA -0.114 56.270 56.400 -0.027 0.000 1.174 162 E CB 0.025 29.707 29.700 -0.031 0.000 1.047 162 E HN 0.248 nan 8.360 nan 0.000 0.477 163 V N -2.998 116.922 119.914 0.009 0.000 3.250 163 V HA 0.294 4.413 4.120 -0.001 0.000 0.240 163 V C 0.600 176.712 176.094 0.030 0.000 1.275 163 V CA -0.126 62.188 62.300 0.023 0.000 1.206 163 V CB -0.155 31.690 31.823 0.036 0.000 0.976 163 V HN 0.021 nan 8.190 nan 0.000 0.467 164 N N 2.434 121.155 118.700 0.035 0.000 2.463 164 N HA 0.232 4.972 4.740 -0.001 0.000 0.270 164 N C -0.207 175.322 175.510 0.032 0.000 1.205 164 N CA -0.135 52.940 53.050 0.042 0.000 0.974 164 N CB 0.893 39.414 38.487 0.057 0.000 1.197 164 N HN 0.753 nan 8.380 nan 0.000 0.504 165 E N 0.811 121.032 120.200 0.035 0.000 2.534 165 E HA -0.076 4.274 4.350 -0.001 0.000 0.264 165 E C -0.464 176.155 176.600 0.031 0.000 0.981 165 E CA 0.037 56.455 56.400 0.031 0.000 0.948 165 E CB 0.555 30.275 29.700 0.034 0.000 0.934 165 E HN 0.201 nan 8.360 nan 0.000 0.459 166 R N 2.687 123.203 120.500 0.027 0.000 2.490 166 R HA 0.358 4.698 4.340 -0.001 0.000 0.280 166 R C 0.003 176.324 176.300 0.035 0.000 1.077 166 R CA -0.463 55.652 56.100 0.025 0.000 1.065 166 R CB 0.299 30.610 30.300 0.018 0.000 1.003 166 R HN 0.574 nan 8.270 nan 0.000 0.470 167 I N 0.817 121.408 120.570 0.035 0.000 2.377 167 I HA 0.162 4.332 4.170 -0.001 0.000 0.293 167 I C 1.599 177.736 176.117 0.034 0.000 0.987 167 I CA -0.182 61.143 61.300 0.042 0.000 1.185 167 I CB 2.013 40.032 38.000 0.033 0.000 1.341 167 I HN 0.726 nan 8.210 nan 0.000 0.455 168 G N 5.546 114.371 108.800 0.043 0.000 2.421 168 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.216 168 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.216 168 G C 0.708 175.617 174.900 0.014 0.000 1.171 168 G CA 0.561 45.681 45.100 0.033 0.000 0.775 168 G HN 0.594 nan 8.290 nan 0.000 0.543 169 R N -2.484 118.015 120.500 -0.001 0.000 2.739 169 R HA 0.484 4.824 4.340 -0.001 0.000 0.266 169 R C -0.113 176.147 176.300 -0.067 0.000 1.044 169 R CA 0.231 56.314 56.100 -0.027 0.000 0.885 169 R CB 0.463 30.742 30.300 -0.036 0.000 1.260 169 R HN 0.929 nan 8.270 nan 0.000 0.477 170 G N 0.733 109.490 108.800 -0.072 0.000 2.384 170 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.200 170 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.200 170 G C -1.317 173.539 174.900 -0.073 0.000 1.205 170 G CA -0.226 44.807 45.100 -0.111 0.000 1.116 170 G HN 0.694 nan 8.290 nan 0.000 0.547 171 T N 0.097 114.603 114.554 -0.079 0.000 2.982 171 T HA 0.620 4.970 4.350 -0.001 0.000 0.321 171 T C -0.643 174.047 174.700 -0.016 0.000 1.229 171 T CA -0.326 61.750 62.100 -0.039 0.000 1.044 171 T CB 1.667 70.498 68.868 -0.062 0.000 1.184 171 T HN 0.726 nan 8.240 nan 0.000 0.477 172 I N 2.686 123.271 120.570 0.026 0.000 2.406 172 I HA 0.402 4.572 4.170 -0.001 0.000 0.290 172 I C -1.078 175.080 176.117 0.067 0.000 0.999 172 I CA -0.965 60.361 61.300 0.043 0.000 1.124 172 I CB 1.663 39.697 38.000 0.057 0.000 1.289 172 I HN 0.294 nan 8.210 nan 0.000 0.441 173 L N 6.744 128.003 121.223 0.059 0.000 2.260 173 L HA 0.379 4.719 4.340 -0.001 0.000 0.289 173 L C 0.236 177.135 176.870 0.047 0.000 1.057 173 L CA 0.045 54.933 54.840 0.081 0.000 0.811 173 L CB 0.724 42.817 42.059 0.057 0.000 1.184 173 L HN 0.469 nan 8.230 nan 0.000 0.429 174 R N 4.937 125.477 120.500 0.068 0.000 2.215 174 R HA 0.519 4.859 4.340 -0.001 0.000 0.337 174 R C -1.262 174.992 176.300 -0.077 0.000 1.010 174 R CA -0.503 55.576 56.100 -0.035 0.000 0.871 174 R CB 0.370 30.666 30.300 -0.008 0.000 1.134 174 R HN 0.580 nan 8.270 nan 0.000 0.477 175 L N 5.212 126.341 121.223 -0.156 0.000 2.292 175 L HA 0.408 4.748 4.340 -0.001 0.000 0.284 175 L C -0.634 176.070 176.870 -0.276 0.000 1.065 175 L CA -0.650 54.109 54.840 -0.134 0.000 0.806 175 L CB 0.915 42.894 42.059 -0.132 0.000 1.175 175 L HN 0.525 nan 8.230 nan 0.000 0.431 176 F N 3.646 123.587 119.950 -0.014 0.000 2.313 176 F HA 0.380 4.906 4.527 -0.001 0.000 0.369 176 F C 0.390 176.185 175.800 -0.008 0.000 1.109 176 F CA -0.404 57.602 58.000 0.010 0.000 1.132 176 F CB 0.583 39.605 39.000 0.036 0.000 1.291 176 F HN 0.250 nan 8.300 nan 0.000 0.496 177 L N 3.625 124.881 121.223 0.054 0.000 2.452 177 L HA 0.214 4.554 4.340 -0.001 0.000 0.267 177 L C 0.527 177.431 176.870 0.058 0.000 1.188 177 L CA -0.578 54.272 54.840 0.016 0.000 0.821 177 L CB 0.648 42.715 42.059 0.013 0.000 1.102 177 L HN 0.519 nan 8.230 nan 0.000 0.470 178 K N 1.100 121.524 120.400 0.040 0.000 2.219 178 K HA 0.018 4.338 4.320 -0.001 0.000 0.258 178 K C 0.514 177.144 176.600 0.050 0.000 1.008 178 K CA -0.693 55.626 56.287 0.054 0.000 0.928 178 K CB 0.613 33.142 32.500 0.047 0.000 0.983 178 K HN 0.441 nan 8.250 nan 0.000 0.484 179 D N 1.637 122.065 120.400 0.048 0.000 2.149 179 D HA -0.175 4.464 4.640 -0.001 0.000 0.198 179 D C 1.089 177.408 176.300 0.032 0.000 0.990 179 D CA 1.465 55.488 54.000 0.039 0.000 0.839 179 D CB -0.098 40.722 40.800 0.034 0.000 0.948 179 D HN 0.640 nan 8.370 nan 0.000 0.460 180 D N -0.242 120.179 120.400 0.035 0.000 2.349 180 D HA -0.085 4.554 4.640 -0.001 0.000 0.224 180 D C 0.692 177.016 176.300 0.040 0.000 1.029 180 D CA 0.292 54.311 54.000 0.032 0.000 0.879 180 D CB 0.069 40.889 40.800 0.033 0.000 0.906 180 D HN 0.118 nan 8.370 nan 0.000 0.528 181 Q N 0.272 120.105 119.800 0.056 0.000 2.135 181 Q HA 0.272 4.612 4.340 -0.001 0.000 0.231 181 Q C 1.796 177.855 176.000 0.098 0.000 0.817 181 Q CA -0.168 55.702 55.803 0.112 0.000 1.073 181 Q CB 0.901 29.727 28.738 0.147 0.000 1.176 181 Q HN 0.342 nan 8.270 nan 0.000 0.478 182 L N 0.839 122.078 121.223 0.027 0.000 2.362 182 L HA -0.149 4.191 4.340 -0.001 0.000 0.219 182 L C 2.285 179.129 176.870 -0.043 0.000 1.134 182 L CA 1.180 56.027 54.840 0.011 0.000 0.807 182 L CB -0.307 41.757 42.059 0.008 0.000 0.927 182 L HN 0.372 nan 8.230 nan 0.000 0.447 183 E N 0.334 120.443 120.200 -0.151 0.000 2.267 183 E HA -0.262 4.088 4.350 -0.001 0.000 0.197 183 E C 1.276 177.700 176.600 -0.293 0.000 0.998 183 E CA 1.408 57.648 56.400 -0.267 0.000 0.830 183 E CB -0.371 29.084 29.700 -0.407 0.000 0.751 183 E HN 0.524 nan 8.360 nan 0.000 0.491 184 Y N 0.748 121.084 120.300 0.060 0.000 2.502 184 Y HA 0.175 4.725 4.550 -0.001 0.000 0.295 184 Y C 1.690 177.636 175.900 0.076 0.000 1.193 184 Y CA 0.208 58.372 58.100 0.107 0.000 1.295 184 Y CB 0.032 38.615 38.460 0.204 0.000 1.059 184 Y HN 0.029 nan 8.280 nan 0.000 0.514 185 L N -0.503 120.780 121.223 0.101 0.000 2.375 185 L HA 0.021 4.360 4.340 -0.001 0.000 0.215 185 L C 0.353 177.249 176.870 0.043 0.000 1.108 185 L CA 0.515 55.394 54.840 0.066 0.000 0.830 185 L CB -0.083 41.996 42.059 0.033 0.000 0.959 185 L HN 0.088 nan 8.230 nan 0.000 0.457 186 E N 0.591 120.804 120.200 0.021 0.000 2.223 186 E HA 0.023 4.373 4.350 -0.001 0.000 0.282 186 E C 0.503 177.119 176.600 0.026 0.000 1.046 186 E CA -0.196 56.209 56.400 0.008 0.000 0.857 186 E CB 1.030 30.718 29.700 -0.020 0.000 1.055 186 E HN 0.120 nan 8.360 nan 0.000 0.409 187 E N 2.938 123.153 120.200 0.025 0.000 2.114 187 E HA -0.313 4.036 4.350 -0.001 0.000 0.199 187 E C 1.707 178.322 176.600 0.026 0.000 1.008 187 E CA 1.365 57.782 56.400 0.028 0.000 0.810 187 E CB 0.100 29.810 29.700 0.017 0.000 0.739 187 E HN 0.375 nan 8.360 nan 0.000 0.456 188 K N 0.827 121.236 120.400 0.015 0.000 2.026 188 K HA -0.214 4.106 4.320 -0.001 0.000 0.208 188 K C 2.258 178.869 176.600 0.019 0.000 1.048 188 K CA 1.308 57.601 56.287 0.011 0.000 0.929 188 K CB -0.020 32.481 32.500 0.001 0.000 0.713 188 K HN -0.134 nan 8.250 nan 0.000 0.439 189 R N 1.166 121.675 120.500 0.015 0.000 2.096 189 R HA -0.022 4.318 4.340 -0.001 0.000 0.235 189 R C 2.014 178.368 176.300 0.090 0.000 1.127 189 R CA 1.364 57.476 56.100 0.020 0.000 0.968 189 R CB -0.453 29.812 30.300 -0.059 0.000 0.861 189 R HN 0.304 nan 8.270 nan 0.000 0.440 190 I N 0.295 120.926 120.570 0.101 0.000 2.252 190 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 190 I C 2.021 178.183 176.117 0.075 0.000 1.102 190 I CA 1.443 62.816 61.300 0.120 0.000 1.385 190 I CB -0.166 37.898 38.000 0.106 0.000 1.064 190 I HN 0.123 nan 8.210 nan 0.000 0.414 191 K N 0.845 121.275 120.400 0.051 0.000 2.057 191 K HA -0.196 4.123 4.320 -0.001 0.000 0.207 191 K C 1.946 178.565 176.600 0.032 0.000 1.049 191 K CA 1.615 57.921 56.287 0.033 0.000 0.931 191 K CB -0.150 32.361 32.500 0.019 0.000 0.714 191 K HN 0.433 nan 8.250 nan 0.000 0.440 192 E N 0.361 120.585 120.200 0.039 0.000 2.106 192 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 192 E C 1.990 178.618 176.600 0.046 0.000 0.984 192 E CA 1.240 57.658 56.400 0.031 0.000 0.806 192 E CB -0.155 29.564 29.700 0.031 0.000 0.750 192 E HN 0.030 nan 8.360 nan 0.000 0.458 193 V N 1.796 121.769 119.914 0.098 0.000 2.358 193 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 193 V C 2.324 178.492 176.094 0.123 0.000 1.047 193 V CA 1.468 63.861 62.300 0.154 0.000 1.035 193 V CB -0.414 31.522 31.823 0.190 0.000 0.658 193 V HN 0.236 nan 8.190 nan 0.000 0.452 194 I N -0.133 120.476 120.570 0.066 0.000 2.226 194 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 194 I C 2.600 178.736 176.117 0.031 0.000 1.100 194 I CA 1.790 63.118 61.300 0.047 0.000 1.374 194 I CB -0.367 37.650 38.000 0.028 0.000 1.057 194 I HN 0.278 nan 8.210 nan 0.000 0.413 195 K N 0.835 121.240 120.400 0.009 0.000 2.026 195 K HA -0.222 4.098 4.320 -0.001 0.000 0.208 195 K C 2.471 179.042 176.600 -0.047 0.000 1.048 195 K CA 1.207 57.484 56.287 -0.015 0.000 0.929 195 K CB -0.102 32.386 32.500 -0.019 0.000 0.713 195 K HN 0.036 nan 8.250 nan 0.000 0.439 196 R N -0.038 120.402 120.500 -0.100 0.000 2.117 196 R HA -0.157 4.182 4.340 -0.001 0.000 0.243 196 R C 1.296 177.365 176.300 -0.386 0.000 1.143 196 R CA 1.774 57.703 56.100 -0.287 0.000 0.968 196 R CB -0.144 29.911 30.300 -0.407 0.000 0.863 196 R HN 0.533 nan 8.270 nan 0.000 0.444 197 H N -3.180 115.911 119.070 0.035 0.000 3.457 197 H HA 0.281 4.837 4.556 -0.001 0.000 0.255 197 H C 0.445 175.803 175.328 0.049 0.000 1.082 197 H CA 0.103 56.172 56.048 0.036 0.000 1.189 197 H CB 1.014 30.780 29.762 0.006 0.000 1.511 197 H HN 0.031 nan 8.280 nan 0.000 0.527 198 S N 0.318 116.108 115.700 0.151 0.000 2.952 198 S HA 0.099 4.569 4.470 -0.001 0.000 0.251 198 S C 1.336 175.999 174.600 0.106 0.000 1.021 198 S CA -0.279 57.994 58.200 0.121 0.000 1.067 198 S CB 1.229 64.475 63.200 0.076 0.000 1.002 198 S HN 0.260 nan 8.310 nan 0.000 0.574 199 E N 0.929 121.188 120.200 0.097 0.000 2.114 199 E HA -0.161 4.189 4.350 -0.001 0.000 0.199 199 E C 0.470 177.061 176.600 -0.015 0.000 1.008 199 E CA 1.328 57.737 56.400 0.016 0.000 0.810 199 E CB -0.136 29.549 29.700 -0.026 0.000 0.739 199 E HN 0.526 nan 8.360 nan 0.000 0.456 200 F N 0.456 120.408 119.950 0.002 0.000 2.811 200 F HA 0.002 4.528 4.527 -0.001 0.000 0.301 200 F C 0.615 176.411 175.800 -0.006 0.000 1.151 200 F CA -0.105 57.893 58.000 -0.004 0.000 1.412 200 F CB 0.413 39.412 39.000 -0.002 0.000 1.113 200 F HN -0.248 nan 8.300 nan 0.000 0.579 201 V N 0.985 120.994 119.914 0.158 0.000 2.599 201 V HA -0.012 4.107 4.120 -0.001 0.000 0.300 201 V C 1.124 177.249 176.094 0.053 0.000 1.034 201 V CA 0.335 62.706 62.300 0.119 0.000 1.115 201 V CB 0.758 32.652 31.823 0.118 0.000 0.934 201 V HN 0.273 nan 8.190 nan 0.000 0.485 202 A N 4.952 127.763 122.820 -0.015 0.000 2.302 202 A HA 0.283 4.602 4.320 -0.001 0.000 0.219 202 A C 0.137 177.436 177.584 -0.475 0.000 1.243 202 A CA 0.275 52.173 52.037 -0.231 0.000 0.856 202 A CB -0.349 18.461 19.000 -0.317 0.000 0.893 202 A HN 0.727 nan 8.150 nan 0.000 0.491 203 Y N -0.432 119.888 120.300 0.033 0.000 2.536 203 Y HA 0.481 5.030 4.550 -0.001 0.000 0.347 203 Y C -2.239 173.690 175.900 0.048 0.000 1.000 203 Y CA -2.906 55.218 58.100 0.040 0.000 1.051 203 Y CB 1.212 39.691 38.460 0.033 0.000 1.259 203 Y HN 0.010 nan 8.280 nan 0.000 0.468 204 P HA 0.175 nan 4.420 nan 0.000 0.268 204 P C -0.715 176.681 177.300 0.161 0.000 1.204 204 P CA 0.379 63.564 63.100 0.141 0.000 0.768 204 P CB 0.857 32.637 31.700 0.132 0.000 0.842 205 I N 3.101 123.735 120.570 0.107 0.000 2.330 205 I HA 0.190 4.359 4.170 -0.001 0.000 0.286 205 I C 0.623 176.783 176.117 0.071 0.000 1.025 205 I CA -0.472 60.887 61.300 0.099 0.000 1.197 205 I CB 0.826 38.869 38.000 0.071 0.000 1.358 205 I HN 0.175 nan 8.210 nan 0.000 0.467 206 Q N 5.577 125.425 119.800 0.079 0.000 2.256 206 Q HA 0.577 4.917 4.340 -0.001 0.000 0.254 206 Q C -0.850 175.167 176.000 0.029 0.000 0.916 206 Q CA -0.604 55.217 55.803 0.031 0.000 0.932 206 Q CB 2.515 31.243 28.738 -0.018 0.000 1.207 206 Q HN 0.454 nan 8.270 nan 0.000 0.426 207 L N 2.930 124.162 121.223 0.014 0.000 2.230 207 L HA 0.947 5.287 4.340 -0.001 0.000 0.255 207 L C -1.116 175.755 176.870 0.002 0.000 1.039 207 L CA -0.720 54.130 54.840 0.016 0.000 0.846 207 L CB 1.864 43.936 42.059 0.022 0.000 1.419 207 L HN 0.577 nan 8.230 nan 0.000 0.435 208 V N 0.000 119.916 119.914 0.003 0.000 2.409 208 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 208 V CA 0.000 nan 62.300 nan 0.000 1.235 208 V CB 0.000 nan 31.823 nan 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556