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 1a7r_1_H DATA FIRST_RESID 201 DATA SEQUENCE QVQLQESGPG LVAPSQSLSI TcTVSGFSLT GYGVNWVRQP PGKGLEWLGM DATA SEQUENCE IWGDGNTDYN SALKSRLSIS KDNSKSQVFL KMNSLHTDDT ARYYcARERD DATA SEQUENCE YRLDYWGQGT TLTVSS 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 201 Q HA 0.000 nan 4.340 nan 0.000 0.214 201 Q C 0.000 175.911 176.000 -0.149 0.000 1.003 201 Q CA 0.000 55.746 55.803 -0.095 0.000 1.022 201 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 202 V N 2.725 122.456 119.914 -0.306 0.000 2.513 202 V HA 0.809 4.932 4.120 0.005 0.000 0.299 202 V C -0.395 175.553 176.094 -0.243 0.000 1.035 202 V CA -0.404 61.661 62.300 -0.392 0.000 0.889 202 V CB 1.813 32.962 31.823 -1.123 0.000 0.988 202 V HN 0.805 nan 8.190 nan 0.000 0.440 203 Q N 3.787 123.545 119.800 -0.071 0.000 2.315 203 Q HA 0.738 5.081 4.340 0.005 0.000 0.273 203 Q C -2.359 173.661 176.000 0.032 0.000 1.053 203 Q CA -0.715 55.077 55.803 -0.017 0.000 0.817 203 Q CB 2.230 30.952 28.738 -0.026 0.000 1.326 203 Q HN 0.642 nan 8.270 nan 0.000 0.423 204 L N 2.804 124.052 121.223 0.043 0.000 2.409 204 L HA 0.497 4.840 4.340 0.005 0.000 0.272 204 L C -1.034 175.857 176.870 0.035 0.000 0.980 204 L CA -0.238 54.619 54.840 0.028 0.000 0.826 204 L CB 2.239 44.312 42.059 0.024 0.000 1.268 204 L HN 0.611 nan 8.230 nan 0.000 0.407 205 Q N 2.302 122.110 119.800 0.014 0.000 2.304 205 Q HA 0.541 4.884 4.340 0.005 0.000 0.270 205 Q C -1.207 174.820 176.000 0.044 0.000 1.035 205 Q CA -0.884 54.941 55.803 0.038 0.000 0.781 205 Q CB 2.953 31.708 28.738 0.029 0.000 1.261 205 Q HN 0.458 nan 8.270 nan 0.000 0.444 206 E N 1.108 121.355 120.200 0.079 0.000 2.242 206 E HA 0.477 4.830 4.350 0.005 0.000 0.275 206 E C -0.910 175.752 176.600 0.102 0.000 1.002 206 E CA -0.370 56.106 56.400 0.126 0.000 0.841 206 E CB 1.458 31.274 29.700 0.192 0.000 1.109 206 E HN 0.527 nan 8.360 nan 0.000 0.394 207 S N 0.173 115.938 115.700 0.108 0.000 2.541 207 S HA 0.908 5.381 4.470 0.005 0.000 0.280 207 S C -0.226 174.408 174.600 0.056 0.000 1.112 207 S CA -0.885 57.356 58.200 0.069 0.000 0.925 207 S CB 1.956 65.190 63.200 0.057 0.000 1.067 207 S HN 0.617 nan 8.310 nan 0.000 0.479 208 G N 0.673 109.485 108.800 0.020 0.000 2.682 208 G HA2 0.706 4.669 3.960 0.005 0.000 0.290 208 G HA3 0.706 4.669 3.960 0.005 0.000 0.290 208 G C -2.516 172.367 174.900 -0.029 0.000 1.425 208 G CA -1.269 43.816 45.100 -0.025 0.000 0.807 208 G HN 0.536 nan 8.290 nan 0.000 0.482 209 P HA 0.182 nan 4.420 nan 0.000 0.249 209 P C 1.377 178.658 177.300 -0.032 0.000 1.229 209 P CA 1.269 64.344 63.100 -0.042 0.000 0.788 209 P CB 0.435 32.100 31.700 -0.058 0.000 1.072 210 G N 0.908 109.690 108.800 -0.030 0.000 2.609 210 G HA2 -0.301 3.661 3.960 0.005 0.000 0.288 210 G HA3 -0.301 3.661 3.960 0.005 0.000 0.288 210 G C -0.562 174.328 174.900 -0.016 0.000 1.211 210 G CA 0.085 45.176 45.100 -0.015 0.000 0.963 210 G HN 0.501 nan 8.290 nan 0.000 0.541 211 L N 1.640 122.856 121.223 -0.012 0.000 2.305 211 L HA 0.678 5.021 4.340 0.005 0.000 0.281 211 L C 0.584 177.443 176.870 -0.019 0.000 1.085 211 L CA 0.089 54.923 54.840 -0.010 0.000 0.813 211 L CB 1.369 43.426 42.059 -0.003 0.000 1.157 211 L HN 1.454 nan 8.230 nan 0.000 0.436 212 V N 2.248 122.149 119.914 -0.022 0.000 3.078 212 V HA 0.968 5.091 4.120 0.005 0.000 0.311 212 V C -0.197 175.885 176.094 -0.021 0.000 1.138 212 V CA -0.632 61.650 62.300 -0.030 0.000 1.007 212 V CB 1.191 32.984 31.823 -0.051 0.000 1.045 212 V HN 0.992 nan 8.190 nan 0.000 0.432 213 A N 3.125 125.933 122.820 -0.020 0.000 2.302 213 A HA 0.894 5.216 4.320 0.005 0.000 0.285 213 A C -2.324 175.252 177.584 -0.013 0.000 1.105 213 A CA -1.670 50.360 52.037 -0.012 0.000 0.816 213 A CB -0.065 18.928 19.000 -0.011 0.000 1.067 213 A HN 0.834 nan 8.150 nan 0.000 0.489 214 P HA 0.135 nan 4.420 nan 0.000 0.269 214 P C 0.491 177.788 177.300 -0.004 0.000 1.217 214 P CA 0.726 63.832 63.100 0.009 0.000 0.783 214 P CB 0.732 32.456 31.700 0.040 0.000 0.898 215 S N -2.910 112.783 115.700 -0.013 0.000 2.608 215 S HA -0.162 4.311 4.470 0.005 0.000 0.256 215 S C 0.722 175.295 174.600 -0.044 0.000 1.270 215 S CA 1.107 59.294 58.200 -0.021 0.000 1.465 215 S CB -1.331 61.867 63.200 -0.003 0.000 1.833 215 S HN 0.607 nan 8.310 nan 0.000 0.641 216 Q N 1.539 121.309 119.800 -0.050 0.000 2.407 216 Q HA 0.550 4.893 4.340 0.005 0.000 0.214 216 Q C 0.711 176.662 176.000 -0.082 0.000 1.043 216 Q CA 0.387 56.155 55.803 -0.058 0.000 0.983 216 Q CB 0.593 29.299 28.738 -0.053 0.000 1.211 216 Q HN 0.682 nan 8.270 nan 0.000 0.564 217 S N 0.485 116.135 115.700 -0.083 0.000 2.690 217 S HA 0.791 5.263 4.470 0.005 0.000 0.291 217 S C -0.450 174.082 174.600 -0.113 0.000 1.138 217 S CA -0.746 57.394 58.200 -0.101 0.000 1.013 217 S CB 1.249 64.395 63.200 -0.091 0.000 1.053 217 S HN 0.524 nan 8.310 nan 0.000 0.539 218 L N -0.471 120.669 121.223 -0.137 0.000 2.622 218 L HA 0.826 5.169 4.340 0.005 0.000 0.258 218 L C -1.209 175.561 176.870 -0.167 0.000 0.996 218 L CA -0.410 54.340 54.840 -0.150 0.000 0.858 218 L CB 1.064 43.021 42.059 -0.171 0.000 1.449 218 L HN 0.903 nan 8.230 nan 0.000 0.411 219 S N 2.376 117.987 115.700 -0.149 0.000 2.532 219 S HA 0.866 5.339 4.470 0.005 0.000 0.299 219 S C -0.877 173.653 174.600 -0.117 0.000 1.105 219 S CA -0.522 57.601 58.200 -0.129 0.000 1.018 219 S CB 0.966 64.107 63.200 -0.098 0.000 1.021 219 S HN 0.588 nan 8.310 nan 0.000 0.483 220 I N 3.220 123.696 120.570 -0.157 0.000 2.474 220 I HA 0.408 4.581 4.170 0.005 0.000 0.294 220 I C 0.113 176.276 176.117 0.076 0.000 1.005 220 I CA -0.526 60.695 61.300 -0.131 0.000 1.113 220 I CB 2.345 40.143 38.000 -0.337 0.000 1.289 220 I HN 0.633 nan 8.210 nan 0.000 0.436 221 T N 4.535 119.206 114.554 0.195 0.000 2.829 221 T HA 0.364 4.717 4.350 0.005 0.000 0.280 221 T C -0.943 173.899 174.700 0.237 0.000 0.999 221 T CA -0.526 61.714 62.100 0.233 0.000 0.983 221 T CB 1.243 70.277 68.868 0.278 0.000 0.968 221 T HN 0.710 nan 8.240 nan 0.000 0.446 222 c N 5.509 124.208 118.600 0.166 0.000 2.239 222 c HA 0.689 5.262 4.570 0.005 0.000 0.323 222 c C 0.275 174.297 174.090 -0.114 0.000 1.205 222 c CA -0.257 56.076 56.329 0.007 0.000 1.584 222 c CB -1.192 41.186 42.510 -0.220 0.000 2.201 222 c HN 0.990 nan 8.230 nan 0.000 0.475 223 T N 6.031 120.540 114.554 -0.076 0.000 2.749 223 T HA 0.484 4.837 4.350 0.005 0.000 0.287 223 T C 0.103 174.730 174.700 -0.121 0.000 0.970 223 T CA -0.302 61.734 62.100 -0.106 0.000 0.980 223 T CB 1.014 69.848 68.868 -0.057 0.000 0.924 223 T HN 0.901 nan 8.240 nan 0.000 0.456 224 V N 1.238 121.034 119.914 -0.198 0.000 2.850 224 V HA 0.967 5.090 4.120 0.005 0.000 0.315 224 V C -0.438 175.476 176.094 -0.299 0.000 1.064 224 V CA -0.619 61.527 62.300 -0.256 0.000 0.979 224 V CB 2.027 33.576 31.823 -0.456 0.000 1.039 224 V HN 0.839 nan 8.190 nan 0.000 0.452 225 S N 1.133 116.681 115.700 -0.253 0.000 2.541 225 S HA 0.832 5.305 4.470 0.005 0.000 0.271 225 S C 0.530 175.042 174.600 -0.146 0.000 1.133 225 S CA 0.056 58.131 58.200 -0.208 0.000 0.876 225 S CB 1.346 64.482 63.200 -0.107 0.000 1.105 225 S HN 2.359 nan 8.310 nan 0.000 0.470 226 G N 0.804 109.523 108.800 -0.135 0.000 2.175 226 G HA2 -0.172 3.791 3.960 0.005 0.000 0.244 226 G HA3 -0.172 3.791 3.960 0.005 0.000 0.244 226 G C -0.235 174.697 174.900 0.053 0.000 0.982 226 G CA 0.541 45.621 45.100 -0.033 0.000 0.641 226 G HN 1.423 nan 8.290 nan 0.000 0.527 227 F N -0.831 119.025 119.950 -0.157 0.000 2.686 227 F HA 0.842 5.371 4.527 0.005 0.000 0.311 227 F C -0.279 175.493 175.800 -0.047 0.000 1.128 227 F CA -1.192 56.727 58.000 -0.134 0.000 0.946 227 F CB 0.823 39.588 39.000 -0.391 0.000 1.336 227 F HN 0.044 nan 8.300 nan 0.000 0.457 228 S N 1.721 117.518 115.700 0.162 0.000 2.537 228 S HA 0.399 4.872 4.470 0.005 0.000 0.275 228 S C 0.951 175.648 174.600 0.162 0.000 1.272 228 S CA -0.737 57.499 58.200 0.060 0.000 1.050 228 S CB 1.214 64.483 63.200 0.116 0.000 0.961 228 S HN 0.757 nan 8.310 nan 0.000 0.496 229 L N 2.448 123.655 121.223 -0.027 0.000 2.456 229 L HA -0.087 4.256 4.340 0.005 0.000 0.224 229 L C 2.411 179.354 176.870 0.123 0.000 1.148 229 L CA 1.052 55.921 54.840 0.048 0.000 0.825 229 L CB -0.615 41.409 42.059 -0.058 0.000 0.937 229 L HN 0.817 nan 8.230 nan 0.000 0.450 230 T N -5.524 109.097 114.554 0.112 0.000 3.067 230 T HA 0.039 4.392 4.350 0.005 0.000 0.257 230 T C 1.559 176.312 174.700 0.089 0.000 1.105 230 T CA 0.644 62.799 62.100 0.091 0.000 1.104 230 T CB 0.195 69.097 68.868 0.056 0.000 0.925 230 T HN 0.303 nan 8.240 nan 0.000 0.498 231 G N -0.713 108.166 108.800 0.132 0.000 3.126 231 G HA2 0.458 4.421 3.960 0.005 0.000 0.224 231 G HA3 0.458 4.421 3.960 0.005 0.000 0.224 231 G C -0.406 174.318 174.900 -0.293 0.000 1.142 231 G CA -0.335 44.714 45.100 -0.084 0.000 0.759 231 G HN 0.488 nan 8.290 nan 0.000 0.550 232 Y N -1.381 118.973 120.300 0.090 0.000 2.644 232 Y HA 0.615 5.168 4.550 0.005 0.000 0.338 232 Y C 0.605 176.494 175.900 -0.018 0.000 1.119 232 Y CA -0.994 57.114 58.100 0.014 0.000 1.060 232 Y CB 1.314 39.767 38.460 -0.012 0.000 1.294 232 Y HN 0.059 nan 8.280 nan 0.000 0.472 233 G N 0.192 109.006 108.800 0.023 0.000 2.412 233 G HA2 0.555 4.518 3.960 0.005 0.000 0.318 233 G HA3 0.555 4.518 3.960 0.005 0.000 0.318 233 G C -1.715 173.087 174.900 -0.162 0.000 1.146 233 G CA -0.598 44.394 45.100 -0.182 0.000 0.882 233 G HN 0.370 nan 8.290 nan 0.000 0.501 234 V N 2.328 122.117 119.914 -0.209 0.000 2.407 234 V HA 0.322 4.445 4.120 0.005 0.000 0.291 234 V C -0.234 175.649 176.094 -0.352 0.000 1.018 234 V CA -0.996 61.139 62.300 -0.274 0.000 0.842 234 V CB 1.221 32.899 31.823 -0.240 0.000 0.996 234 V HN 0.736 nan 8.190 nan 0.000 0.426 235 N N 2.978 121.433 118.700 -0.408 0.000 2.466 235 N HA 0.499 5.242 4.740 0.005 0.000 0.294 235 N C -1.416 173.815 175.510 -0.465 0.000 1.129 235 N CA -0.556 52.297 53.050 -0.329 0.000 0.931 235 N CB 2.192 40.588 38.487 -0.151 0.000 1.193 235 N HN 0.531 nan 8.380 nan 0.000 0.500 236 W N 0.874 122.007 121.300 -0.279 0.000 2.587 236 W HA 0.521 5.184 4.660 0.005 0.000 0.324 236 W C -0.703 175.712 176.519 -0.173 0.000 1.040 236 W CA -0.521 56.728 57.345 -0.159 0.000 1.222 236 W CB 1.449 30.843 29.460 -0.110 0.000 1.381 236 W HN -0.001 nan 8.180 nan 0.000 0.483 237 V N 4.129 124.217 119.914 0.291 0.000 2.760 237 V HA 0.608 4.731 4.120 0.005 0.000 0.309 237 V C -0.364 175.904 176.094 0.290 0.000 1.077 237 V CA -1.307 61.157 62.300 0.272 0.000 0.910 237 V CB 1.900 33.943 31.823 0.367 0.000 1.008 237 V HN 0.604 nan 8.190 nan 0.000 0.424 238 R N 2.837 123.398 120.500 0.103 0.000 2.854 238 R HA 0.841 5.184 4.340 0.005 0.000 0.271 238 R C -1.092 175.210 176.300 0.004 0.000 0.994 238 R CA -0.940 55.060 56.100 -0.167 0.000 0.945 238 R CB 2.387 32.232 30.300 -0.759 0.000 1.194 238 R HN 0.649 nan 8.270 nan 0.000 0.476 239 Q N 1.989 121.770 119.800 -0.032 0.000 2.337 239 Q HA 0.398 4.741 4.340 0.005 0.000 0.260 239 Q C -2.597 173.402 176.000 -0.002 0.000 0.982 239 Q CA -2.189 53.646 55.803 0.053 0.000 0.734 239 Q CB 2.436 31.293 28.738 0.199 0.000 1.272 239 Q HN 0.452 nan 8.270 nan 0.000 0.461 240 P HA 0.162 nan 4.420 nan 0.000 0.272 240 P C -2.584 174.731 177.300 0.025 0.000 1.223 240 P CA -1.239 61.867 63.100 0.010 0.000 0.784 240 P CB -0.021 31.691 31.700 0.020 0.000 0.923 241 P HA 0.010 nan 4.420 nan 0.000 0.258 241 P C 1.062 178.377 177.300 0.026 0.000 1.187 241 P CA 1.523 64.640 63.100 0.028 0.000 0.767 241 P CB -0.343 31.374 31.700 0.028 0.000 0.770 242 G N 2.312 111.127 108.800 0.025 0.000 2.205 242 G HA2 -0.274 3.689 3.960 0.005 0.000 0.261 242 G HA3 -0.274 3.689 3.960 0.005 0.000 0.261 242 G C 0.364 175.276 174.900 0.020 0.000 0.980 242 G CA 0.144 45.256 45.100 0.020 0.000 0.632 242 G HN 0.517 nan 8.290 nan 0.000 0.533 243 K N 0.001 120.416 120.400 0.025 0.000 2.502 243 K HA 0.619 4.942 4.320 0.005 0.000 0.252 243 K C 1.033 177.650 176.600 0.030 0.000 1.043 243 K CA -0.321 55.981 56.287 0.027 0.000 0.999 243 K CB 0.910 33.427 32.500 0.029 0.000 1.343 243 K HN 0.219 nan 8.250 nan 0.000 0.513 244 G N 0.157 108.976 108.800 0.033 0.000 2.537 244 G HA2 0.418 4.381 3.960 0.005 0.000 0.297 244 G HA3 0.418 4.381 3.960 0.005 0.000 0.297 244 G C -0.420 174.514 174.900 0.057 0.000 1.310 244 G CA -0.852 44.269 45.100 0.035 0.000 1.027 244 G HN 0.317 nan 8.290 nan 0.000 0.505 245 L N 0.019 121.282 121.223 0.067 0.000 2.426 245 L HA 0.337 4.680 4.340 0.005 0.000 0.271 245 L C 0.412 177.365 176.870 0.139 0.000 1.169 245 L CA -0.006 54.903 54.840 0.115 0.000 0.836 245 L CB 0.967 43.098 42.059 0.119 0.000 1.112 245 L HN 0.583 nan 8.230 nan 0.000 0.465 246 E N 2.621 122.916 120.200 0.158 0.000 2.218 246 E HA 0.134 4.487 4.350 0.005 0.000 0.263 246 E C -1.506 175.237 176.600 0.238 0.000 0.879 246 E CA -0.809 55.695 56.400 0.173 0.000 0.762 246 E CB 1.189 30.956 29.700 0.111 0.000 1.166 246 E HN 0.488 nan 8.360 nan 0.000 0.415 247 W N 6.744 128.105 121.300 0.102 0.000 2.303 247 W HA 0.180 4.842 4.660 0.003 0.000 0.318 247 W C -0.266 176.331 176.519 0.129 0.000 1.362 247 W CA -0.088 57.323 57.345 0.110 0.000 1.234 247 W CB 0.579 30.089 29.460 0.083 0.000 1.248 247 W HN 0.695 nan 8.180 nan 0.000 0.546 248 L N 5.363 126.368 121.223 -0.364 0.000 2.286 248 L HA 0.487 4.829 4.340 0.005 0.000 0.203 248 L C 1.334 177.770 176.870 -0.723 0.000 1.068 248 L CA 0.673 55.328 54.840 -0.309 0.000 0.811 248 L CB -0.626 41.391 42.059 -0.069 0.000 0.989 248 L HN 0.647 nan 8.230 nan 0.000 0.467 249 G N -0.070 107.906 108.800 -1.374 0.000 2.315 249 G HA2 0.430 4.393 3.960 0.005 0.000 0.294 249 G HA3 0.430 4.393 3.960 0.005 0.000 0.294 249 G C -1.587 172.859 174.900 -0.756 0.000 1.300 249 G CA -0.273 44.052 45.100 -1.293 0.000 0.843 249 G HN -0.012 nan 8.290 nan 0.000 0.527 250 M N -1.185 118.181 119.600 -0.390 0.000 2.644 250 M HA 0.860 5.343 4.480 0.005 0.000 0.273 250 M C -1.957 174.237 176.300 -0.177 0.000 1.253 250 M CA -1.067 54.114 55.300 -0.198 0.000 0.852 250 M CB 2.521 35.052 32.600 -0.114 0.000 1.708 250 M HN 0.886 nan 8.290 nan 0.000 0.471 251 I N 1.631 122.112 120.570 -0.148 0.000 2.447 251 I HA 0.590 4.763 4.170 0.005 0.000 0.287 251 I C -1.557 174.524 176.117 -0.061 0.000 1.023 251 I CA -0.255 61.031 61.300 -0.023 0.000 1.083 251 I CB 1.306 39.338 38.000 0.052 0.000 1.245 251 I HN 0.865 nan 8.210 nan 0.000 0.434 252 W N 4.842 126.152 121.300 0.017 0.000 2.086 252 W HA 0.396 5.059 4.660 0.004 0.000 0.355 252 W C 1.720 178.253 176.519 0.023 0.000 1.313 252 W CA 0.390 57.745 57.345 0.016 0.000 1.358 252 W CB 0.580 30.045 29.460 0.007 0.000 1.166 252 W HN 0.665 nan 8.180 nan 0.000 0.630 253 G N 0.520 109.482 108.800 0.269 0.000 2.475 253 G HA2 -0.342 3.621 3.960 0.005 0.000 0.220 253 G HA3 -0.342 3.621 3.960 0.005 0.000 0.220 253 G C 0.967 175.955 174.900 0.148 0.000 1.125 253 G CA 1.496 46.698 45.100 0.169 0.000 0.755 253 G HN 0.627 nan 8.290 nan 0.000 0.565 254 D N -1.112 119.392 120.400 0.173 0.000 2.340 254 D HA 0.245 4.888 4.640 0.005 0.000 0.220 254 D C 1.706 178.075 176.300 0.115 0.000 1.039 254 D CA 0.789 54.854 54.000 0.109 0.000 0.866 254 D CB -0.387 40.449 40.800 0.060 0.000 0.913 254 D HN 0.532 nan 8.370 nan 0.000 0.523 255 G N -0.249 108.645 108.800 0.156 0.000 2.194 255 G HA2 -0.263 3.700 3.960 0.005 0.000 0.236 255 G HA3 -0.263 3.700 3.960 0.005 0.000 0.236 255 G C 0.139 175.135 174.900 0.159 0.000 0.987 255 G CA -0.175 45.008 45.100 0.138 0.000 0.635 255 G HN 0.387 nan 8.290 nan 0.000 0.520 256 N N 1.498 120.313 118.700 0.191 0.000 2.482 256 N HA 0.478 5.221 4.740 0.005 0.000 0.260 256 N C 0.446 176.137 175.510 0.302 0.000 1.236 256 N CA 1.241 54.403 53.050 0.186 0.000 0.938 256 N CB 1.059 39.582 38.487 0.060 0.000 1.128 256 N HN 0.621 nan 8.380 nan 0.000 0.448 257 T N -2.044 112.635 114.554 0.208 0.000 2.907 257 T HA 0.538 4.891 4.350 0.005 0.000 0.292 257 T C -1.022 173.684 174.700 0.011 0.000 1.043 257 T CA -0.974 61.161 62.100 0.059 0.000 1.003 257 T CB 2.296 71.108 68.868 -0.092 0.000 1.084 257 T HN 0.243 nan 8.240 nan 0.000 0.483 258 D N 0.367 120.668 120.400 -0.165 0.000 2.857 258 D HA 0.431 5.074 4.640 0.005 0.000 0.227 258 D C -1.387 174.725 176.300 -0.313 0.000 1.192 258 D CA -0.225 53.793 54.000 0.029 0.000 0.857 258 D CB 2.361 43.398 40.800 0.394 0.000 1.645 258 D HN 0.556 nan 8.370 nan 0.000 0.482 259 Y N 0.021 120.458 120.300 0.230 0.000 2.602 259 Y HA 0.213 4.766 4.550 0.005 0.000 0.342 259 Y C 0.704 176.758 175.900 0.256 0.000 1.029 259 Y CA -1.102 57.050 58.100 0.086 0.000 1.080 259 Y CB 1.154 39.652 38.460 0.064 0.000 1.284 259 Y HN 0.204 nan 8.280 nan 0.000 0.485 260 N N 0.591 119.478 118.700 0.313 0.000 2.483 260 N HA -0.032 4.711 4.740 0.005 0.000 0.264 260 N C 0.511 176.189 175.510 0.280 0.000 1.197 260 N CA 0.696 53.971 53.050 0.374 0.000 0.927 260 N CB 1.282 39.916 38.487 0.245 0.000 1.065 260 N HN 0.774 nan 8.380 nan 0.000 0.461 261 S N 3.701 119.554 115.700 0.255 0.000 2.359 261 S HA -0.196 4.277 4.470 0.005 0.000 0.223 261 S C 1.899 176.575 174.600 0.128 0.000 1.039 261 S CA 1.565 59.871 58.200 0.177 0.000 1.042 261 S CB -0.543 62.745 63.200 0.145 0.000 0.915 261 S HN 0.790 nan 8.310 nan 0.000 0.439 262 A N 0.873 123.768 122.820 0.126 0.000 2.019 262 A HA 0.115 4.438 4.320 0.005 0.000 0.219 262 A C 1.988 179.622 177.584 0.083 0.000 1.164 262 A CA 1.059 53.154 52.037 0.096 0.000 0.644 262 A CB -0.498 18.562 19.000 0.100 0.000 0.805 262 A HN 0.491 nan 8.150 nan 0.000 0.449 263 L N -1.661 119.615 121.223 0.089 0.000 2.664 263 L HA 0.111 4.454 4.340 0.005 0.000 0.233 263 L C 2.041 178.909 176.870 -0.002 0.000 1.113 263 L CA 0.348 55.220 54.840 0.054 0.000 0.896 263 L CB -0.143 41.958 42.059 0.070 0.000 1.163 263 L HN 0.381 nan 8.230 nan 0.000 0.497 264 K N 1.379 121.783 120.400 0.006 0.000 2.117 264 K HA -0.313 4.010 4.320 0.005 0.000 0.215 264 K C 2.182 178.659 176.600 -0.206 0.000 1.053 264 K CA 2.415 58.633 56.287 -0.114 0.000 0.935 264 K CB -0.096 32.404 32.500 0.001 0.000 0.719 264 K HN 0.409 nan 8.250 nan 0.000 0.460 265 S N -0.172 115.466 115.700 -0.103 0.000 2.474 265 S HA -0.055 4.418 4.470 0.005 0.000 0.235 265 S C 1.571 176.105 174.600 -0.109 0.000 0.997 265 S CA 0.587 58.727 58.200 -0.099 0.000 0.949 265 S CB -0.111 63.064 63.200 -0.041 0.000 0.766 265 S HN 0.362 nan 8.310 nan 0.000 0.517 266 R N 0.130 120.568 120.500 -0.104 0.000 2.362 266 R HA 0.430 4.773 4.340 0.005 0.000 0.227 266 R C -0.281 175.938 176.300 -0.136 0.000 0.905 266 R CA 0.010 56.047 56.100 -0.105 0.000 1.067 266 R CB 0.099 30.347 30.300 -0.086 0.000 1.078 266 R HN 0.382 nan 8.270 nan 0.000 0.516 267 L N 0.211 121.325 121.223 -0.182 0.000 2.334 267 L HA 0.448 4.790 4.340 0.005 0.000 0.273 267 L C -0.109 176.616 176.870 -0.243 0.000 1.013 267 L CA -0.776 53.957 54.840 -0.179 0.000 0.816 267 L CB 2.033 44.028 42.059 -0.107 0.000 1.278 267 L HN -0.157 nan 8.230 nan 0.000 0.431 268 S N 2.435 118.090 115.700 -0.074 0.000 2.572 268 S HA 0.717 5.190 4.470 0.005 0.000 0.274 268 S C -1.181 173.514 174.600 0.159 0.000 1.150 268 S CA -0.499 57.725 58.200 0.039 0.000 0.944 268 S CB 1.095 64.282 63.200 -0.022 0.000 1.071 268 S HN 0.459 nan 8.310 nan 0.000 0.479 269 I N 3.856 124.611 120.570 0.309 0.000 2.509 269 I HA 0.633 4.806 4.170 0.005 0.000 0.293 269 I C -0.004 176.249 176.117 0.228 0.000 1.020 269 I CA -0.336 61.095 61.300 0.219 0.000 1.088 269 I CB 2.304 40.421 38.000 0.195 0.000 1.267 269 I HN 0.817 nan 8.210 nan 0.000 0.430 270 S N 4.916 120.773 115.700 0.262 0.000 2.671 270 S HA 0.833 5.305 4.470 0.005 0.000 0.277 270 S C -1.170 173.624 174.600 0.324 0.000 1.165 270 S CA -0.944 57.415 58.200 0.265 0.000 0.822 270 S CB 2.532 65.874 63.200 0.236 0.000 1.150 270 S HN 0.691 nan 8.310 nan 0.000 0.479 271 K N -0.405 120.156 120.400 0.269 0.000 2.533 271 K HA 0.650 4.973 4.320 0.005 0.000 0.272 271 K C -2.193 174.539 176.600 0.220 0.000 0.985 271 K CA -0.800 55.593 56.287 0.176 0.000 0.876 271 K CB 1.690 34.224 32.500 0.055 0.000 1.452 271 K HN 0.462 nan 8.250 nan 0.000 0.439 272 D N 0.877 121.377 120.400 0.167 0.000 2.446 272 D HA 0.228 4.871 4.640 0.005 0.000 0.251 272 D C -0.230 176.096 176.300 0.044 0.000 1.137 272 D CA -0.418 53.673 54.000 0.151 0.000 0.890 272 D CB 0.822 41.778 40.800 0.260 0.000 1.071 272 D HN 0.562 nan 8.370 nan 0.000 0.528 273 N N 1.195 119.914 118.700 0.032 0.000 2.149 273 N HA -0.182 4.561 4.740 0.005 0.000 0.188 273 N C 1.588 177.088 175.510 -0.017 0.000 1.019 273 N CA 0.700 53.749 53.050 -0.003 0.000 0.857 273 N CB 0.016 38.510 38.487 0.011 0.000 0.997 273 N HN 0.330 nan 8.380 nan 0.000 0.426 274 S N 0.753 116.457 115.700 0.006 0.000 2.356 274 S HA -0.033 4.440 4.470 0.005 0.000 0.223 274 S C 1.544 176.137 174.600 -0.011 0.000 1.032 274 S CA 1.002 59.202 58.200 -0.001 0.000 1.005 274 S CB 0.075 63.285 63.200 0.015 0.000 0.867 274 S HN 0.225 nan 8.310 nan 0.000 0.449 275 K N 0.700 121.103 120.400 0.004 0.000 2.459 275 K HA 0.215 4.538 4.320 0.005 0.000 0.193 275 K C 0.503 177.070 176.600 -0.054 0.000 1.030 275 K CA 0.367 56.653 56.287 -0.002 0.000 1.026 275 K CB 0.177 32.708 32.500 0.052 0.000 0.809 275 K HN 0.302 nan 8.250 nan 0.000 0.504 276 S N 1.327 116.973 115.700 -0.090 0.000 3.698 276 S HA -0.148 4.325 4.470 0.005 0.000 0.338 276 S C -0.565 173.916 174.600 -0.198 0.000 1.089 276 S CA 0.709 58.806 58.200 -0.171 0.000 0.991 276 S CB -0.901 62.181 63.200 -0.198 0.000 0.909 276 S HN 0.458 nan 8.310 nan 0.000 0.485 277 Q N -0.223 119.453 119.800 -0.206 0.000 2.375 277 Q HA 0.713 5.056 4.340 0.005 0.000 0.271 277 Q C -0.650 175.005 176.000 -0.576 0.000 1.074 277 Q CA -0.840 54.734 55.803 -0.381 0.000 0.808 277 Q CB 2.388 30.870 28.738 -0.427 0.000 1.327 277 Q HN 0.208 nan 8.270 nan 0.000 0.441 278 V N 2.368 121.919 119.914 -0.606 0.000 2.680 278 V HA 0.589 4.712 4.120 0.005 0.000 0.309 278 V C -1.069 174.734 176.094 -0.485 0.000 1.052 278 V CA -0.651 61.410 62.300 -0.398 0.000 0.908 278 V CB 1.216 32.977 31.823 -0.104 0.000 1.001 278 V HN 0.568 nan 8.190 nan 0.000 0.431 279 F N 3.797 123.914 119.950 0.279 0.000 2.561 279 F HA 0.779 5.308 4.527 0.004 0.000 0.321 279 F C -0.389 175.386 175.800 -0.040 0.000 1.065 279 F CA -0.950 57.137 58.000 0.146 0.000 0.934 279 F CB 1.873 40.891 39.000 0.030 0.000 1.215 279 F HN 0.324 nan 8.300 nan 0.000 0.471 280 L N 2.626 123.697 121.223 -0.254 0.000 2.376 280 L HA 0.592 4.935 4.340 0.005 0.000 0.275 280 L C -1.315 175.353 176.870 -0.336 0.000 0.987 280 L CA -0.406 54.053 54.840 -0.635 0.000 0.828 280 L CB 1.388 42.472 42.059 -1.626 0.000 1.249 280 L HN 0.546 nan 8.230 nan 0.000 0.409 281 K N 6.022 126.299 120.400 -0.204 0.000 2.292 281 K HA 0.712 5.034 4.320 0.005 0.000 0.257 281 K C -1.189 175.307 176.600 -0.173 0.000 0.940 281 K CA -0.467 55.721 56.287 -0.166 0.000 0.811 281 K CB 1.978 34.413 32.500 -0.108 0.000 1.120 281 K HN 0.622 nan 8.250 nan 0.000 0.428 282 M N 2.164 121.653 119.600 -0.185 0.000 2.395 282 M HA 0.368 4.851 4.480 0.005 0.000 0.307 282 M C -0.780 175.429 176.300 -0.152 0.000 1.091 282 M CA -0.997 54.201 55.300 -0.170 0.000 0.919 282 M CB 1.917 34.403 32.600 -0.190 0.000 1.662 282 M HN 0.440 nan 8.290 nan 0.000 0.440 283 N N 0.741 119.357 118.700 -0.140 0.000 2.487 283 N HA 0.284 5.027 4.740 0.005 0.000 0.292 283 N C -0.637 174.779 175.510 -0.156 0.000 1.108 283 N CA -0.188 52.788 53.050 -0.124 0.000 0.956 283 N CB 1.668 40.095 38.487 -0.101 0.000 1.176 283 N HN 0.701 nan 8.380 nan 0.000 0.484 284 S N 0.704 116.324 115.700 -0.133 0.000 3.609 284 S HA -0.185 4.288 4.470 0.005 0.000 0.244 284 S C 0.398 174.797 174.600 -0.335 0.000 0.742 284 S CA 0.146 58.256 58.200 -0.149 0.000 1.380 284 S CB -1.099 62.059 63.200 -0.069 0.000 1.370 284 S HN 0.316 nan 8.310 nan 0.000 0.411 285 L N 4.553 125.628 121.223 -0.247 0.000 2.485 285 L HA 0.182 4.525 4.340 0.005 0.000 0.275 285 L C 0.985 177.711 176.870 -0.240 0.000 1.207 285 L CA 0.092 54.772 54.840 -0.267 0.000 0.855 285 L CB 0.288 42.267 42.059 -0.135 0.000 1.114 285 L HN 0.565 nan 8.230 nan 0.000 0.485 286 H N 0.041 119.114 119.070 0.005 0.000 2.670 286 H HA 0.180 4.739 4.556 0.004 0.000 0.361 286 H C 0.881 176.221 175.328 0.019 0.000 1.169 286 H CA -0.420 55.634 56.048 0.011 0.000 1.198 286 H CB 1.597 31.369 29.762 0.017 0.000 1.700 286 H HN 0.663 nan 8.280 nan 0.000 0.542 287 T N -2.023 112.635 114.554 0.172 0.000 2.915 287 T HA -0.187 4.165 4.350 0.005 0.000 0.269 287 T C 1.009 175.771 174.700 0.104 0.000 1.071 287 T CA 1.303 63.462 62.100 0.099 0.000 1.132 287 T CB -0.210 68.697 68.868 0.065 0.000 0.878 287 T HN 0.607 nan 8.240 nan 0.000 0.479 288 D N 1.160 121.642 120.400 0.136 0.000 2.378 288 D HA -0.053 4.590 4.640 0.005 0.000 0.227 288 D C 0.957 177.332 176.300 0.126 0.000 1.012 288 D CA 0.183 54.250 54.000 0.112 0.000 0.905 288 D CB -0.555 40.300 40.800 0.092 0.000 0.895 288 D HN 0.332 nan 8.370 nan 0.000 0.532 289 D N 0.181 120.663 120.400 0.135 0.000 2.349 289 D HA -0.031 4.612 4.640 0.005 0.000 0.224 289 D C 0.055 176.471 176.300 0.194 0.000 1.029 289 D CA 0.367 54.457 54.000 0.151 0.000 0.879 289 D CB -0.079 40.774 40.800 0.088 0.000 0.906 289 D HN 0.131 nan 8.370 nan 0.000 0.528 290 T N 1.555 116.189 114.554 0.133 0.000 2.829 290 T HA 0.397 4.750 4.350 0.005 0.000 0.293 290 T C 0.297 175.068 174.700 0.119 0.000 0.970 290 T CA 0.090 62.266 62.100 0.126 0.000 1.168 290 T CB 0.795 69.709 68.868 0.078 0.000 0.911 290 T HN 0.168 nan 8.240 nan 0.000 0.535 291 A N 3.559 126.476 122.820 0.161 0.000 2.456 291 A HA 0.690 5.013 4.320 0.005 0.000 0.294 291 A C -0.975 176.640 177.584 0.052 0.000 1.057 291 A CA -1.080 50.972 52.037 0.026 0.000 0.623 291 A CB 0.957 19.839 19.000 -0.196 0.000 1.338 291 A HN 0.699 nan 8.150 nan 0.000 0.464 292 R N -0.003 120.449 120.500 -0.081 0.000 2.312 292 R HA 0.635 4.978 4.340 0.005 0.000 0.311 292 R C -1.888 174.250 176.300 -0.269 0.000 1.004 292 R CA -0.122 55.903 56.100 -0.124 0.000 0.902 292 R CB 0.468 30.638 30.300 -0.217 0.000 1.073 292 R HN 0.598 nan 8.270 nan 0.000 0.457 293 Y N 3.986 124.181 120.300 -0.174 0.000 2.335 293 Y HA 0.350 4.903 4.550 0.004 0.000 0.338 293 Y C -0.898 174.997 175.900 -0.009 0.000 0.977 293 Y CA -0.412 57.700 58.100 0.019 0.000 1.114 293 Y CB 1.296 39.824 38.460 0.112 0.000 1.182 293 Y HN 0.479 nan 8.280 nan 0.000 0.463 294 Y N 1.467 122.009 120.300 0.402 0.000 2.509 294 Y HA 0.609 5.161 4.550 0.004 0.000 0.341 294 Y C 0.065 175.987 175.900 0.036 0.000 1.038 294 Y CA -1.461 56.812 58.100 0.289 0.000 1.089 294 Y CB 1.377 40.075 38.460 0.396 0.000 1.241 294 Y HN 0.671 nan 8.280 nan 0.000 0.468 295 c N 0.496 119.014 118.600 -0.137 0.000 2.435 295 c HA 1.017 5.590 4.570 0.005 0.000 0.333 295 c C -0.161 173.652 174.090 -0.462 0.000 1.202 295 c CA -0.827 55.061 56.329 -0.734 0.000 1.830 295 c CB 0.277 42.042 42.510 -1.242 0.000 2.326 295 c HN 1.024 nan 8.230 nan 0.000 0.507 296 A N 2.837 125.269 122.820 -0.647 0.000 2.455 296 A HA 0.803 5.126 4.320 0.005 0.000 0.300 296 A C -0.570 176.677 177.584 -0.562 0.000 1.040 296 A CA -0.610 50.949 52.037 -0.796 0.000 0.697 296 A CB 1.075 19.097 19.000 -1.630 0.000 1.265 296 A HN 1.050 nan 8.150 nan 0.000 0.407 297 R N 1.288 121.519 120.500 -0.449 0.000 2.390 297 R HA 0.401 4.744 4.340 0.005 0.000 0.291 297 R C -0.417 175.694 176.300 -0.316 0.000 1.070 297 R CA -0.091 55.783 56.100 -0.377 0.000 1.014 297 R CB 0.748 30.709 30.300 -0.565 0.000 1.007 297 R HN 0.833 nan 8.270 nan 0.000 0.466 298 E N 3.601 123.663 120.200 -0.230 0.000 2.171 298 E HA 0.250 4.603 4.350 0.005 0.000 0.271 298 E C -1.334 175.231 176.600 -0.058 0.000 0.916 298 E CA -0.859 55.428 56.400 -0.188 0.000 0.774 298 E CB 1.163 30.702 29.700 -0.268 0.000 1.128 298 E HN 0.568 nan 8.360 nan 0.000 0.403 299 R N 3.024 123.494 120.500 -0.051 0.000 2.531 299 R HA 0.301 4.644 4.340 0.005 0.000 0.293 299 R C -1.262 174.991 176.300 -0.077 0.000 1.124 299 R CA 0.745 56.844 56.100 -0.001 0.000 0.945 299 R CB 0.591 30.994 30.300 0.171 0.000 1.195 299 R HN 0.736 nan 8.270 nan 0.000 0.433 300 D N 3.366 123.660 120.400 -0.177 0.000 3.038 300 D HA -0.225 4.418 4.640 0.005 0.000 0.229 300 D C -0.287 175.952 176.300 -0.101 0.000 1.182 300 D CA 1.267 55.129 54.000 -0.231 0.000 0.852 300 D CB -1.651 39.127 40.800 -0.038 0.000 0.932 300 D HN 0.812 nan 8.370 nan 0.000 0.406 301 Y N -2.584 117.717 120.300 0.003 0.000 3.305 301 Y HA -0.279 4.274 4.550 0.004 0.000 0.212 301 Y C 1.229 177.115 175.900 -0.023 0.000 1.248 301 Y CA 1.792 59.885 58.100 -0.012 0.000 1.359 301 Y CB -2.014 36.444 38.460 -0.002 0.000 1.407 301 Y HN 1.428 nan 8.280 nan 0.000 0.572 302 R N -1.005 119.517 120.500 0.037 0.000 2.634 302 R HA 0.630 4.973 4.340 0.005 0.000 0.263 302 R C -1.660 174.611 176.300 -0.048 0.000 1.060 302 R CA -1.144 54.967 56.100 0.018 0.000 0.898 302 R CB 0.634 30.952 30.300 0.030 0.000 1.253 302 R HN 0.202 nan 8.270 nan 0.000 0.461 303 L N 3.631 124.831 121.223 -0.038 0.000 2.287 303 L HA 0.231 4.574 4.340 0.005 0.000 0.280 303 L C 0.525 177.364 176.870 -0.051 0.000 1.055 303 L CA -0.537 54.203 54.840 -0.166 0.000 0.863 303 L CB 1.065 42.953 42.059 -0.286 0.000 1.245 303 L HN 0.791 nan 8.230 nan 0.000 0.432 304 D N 1.170 121.495 120.400 -0.125 0.000 2.240 304 D HA -0.102 4.541 4.640 0.005 0.000 0.206 304 D C 0.003 176.111 176.300 -0.321 0.000 0.963 304 D CA 0.888 54.774 54.000 -0.190 0.000 0.863 304 D CB 0.111 40.784 40.800 -0.212 0.000 0.973 304 D HN 0.220 nan 8.370 nan 0.000 0.501 305 Y N -1.051 119.183 120.300 -0.110 0.000 2.361 305 Y HA 0.433 4.986 4.550 0.005 0.000 0.337 305 Y C -0.834 175.022 175.900 -0.073 0.000 0.965 305 Y CA -1.217 56.860 58.100 -0.039 0.000 1.091 305 Y CB 1.429 39.791 38.460 -0.162 0.000 1.182 305 Y HN -0.214 nan 8.280 nan 0.000 0.450 306 W N 1.256 122.572 121.300 0.027 0.000 2.639 306 W HA 0.710 5.373 4.660 0.005 0.000 0.347 306 W C 0.461 177.016 176.519 0.059 0.000 1.067 306 W CA -1.007 56.337 57.345 -0.003 0.000 1.218 306 W CB 1.352 30.766 29.460 -0.075 0.000 1.393 306 W HN 0.669 nan 8.180 nan 0.000 0.557 307 G N 0.596 109.583 108.800 0.312 0.000 2.588 307 G HA2 0.159 4.122 3.960 0.005 0.000 0.281 307 G HA3 0.159 4.122 3.960 0.005 0.000 0.281 307 G C 0.272 175.387 174.900 0.357 0.000 1.236 307 G CA -0.297 44.953 45.100 0.250 0.000 0.969 307 G HN 0.399 nan 8.290 nan 0.000 0.504 308 Q N -0.493 119.459 119.800 0.254 0.000 2.432 308 Q HA 0.211 4.554 4.340 0.005 0.000 0.205 308 Q C 1.311 177.437 176.000 0.210 0.000 0.945 308 Q CA 0.797 56.746 55.803 0.244 0.000 0.924 308 Q CB -0.090 28.734 28.738 0.144 0.000 1.016 308 Q HN 1.195 nan 8.270 nan 0.000 0.503 309 G N 0.096 108.968 108.800 0.120 0.000 2.690 309 G HA2 -0.171 3.792 3.960 0.005 0.000 0.686 309 G HA3 -0.171 3.792 3.960 0.005 0.000 0.686 309 G C -0.739 174.113 174.900 -0.080 0.000 1.277 309 G CA -0.158 44.807 45.100 -0.224 0.000 0.799 309 G HN 0.132 nan 8.290 nan 0.000 0.613 310 T N 0.314 114.842 114.554 -0.043 0.000 2.881 310 T HA 0.700 5.053 4.350 0.005 0.000 0.290 310 T C 0.359 175.086 174.700 0.046 0.000 1.000 310 T CA 0.429 62.547 62.100 0.029 0.000 0.978 310 T CB 1.234 70.145 68.868 0.072 0.000 0.997 310 T HN 0.962 nan 8.240 nan 0.000 0.443 311 T N 4.895 119.469 114.554 0.033 0.000 2.817 311 T HA 0.517 4.870 4.350 0.005 0.000 0.293 311 T C -0.469 174.273 174.700 0.069 0.000 0.964 311 T CA -0.338 61.796 62.100 0.057 0.000 1.085 311 T CB 0.574 69.461 68.868 0.032 0.000 0.921 311 T HN 0.492 nan 8.240 nan 0.000 0.502 312 L N 3.811 125.104 121.223 0.118 0.000 2.333 312 L HA 0.623 4.966 4.340 0.005 0.000 0.280 312 L C -0.524 176.388 176.870 0.071 0.000 1.004 312 L CA -0.012 54.858 54.840 0.051 0.000 0.820 312 L CB 1.869 43.908 42.059 -0.035 0.000 1.247 312 L HN 0.579 nan 8.230 nan 0.000 0.416 313 T N 4.394 118.967 114.554 0.032 0.000 2.847 313 T HA 0.431 4.784 4.350 0.005 0.000 0.291 313 T C -0.708 174.004 174.700 0.020 0.000 0.998 313 T CA -0.399 61.722 62.100 0.035 0.000 0.967 313 T CB 1.440 70.324 68.868 0.027 0.000 0.954 313 T HN 0.300 nan 8.240 nan 0.000 0.441 314 V N 3.448 123.380 119.914 0.029 0.000 2.339 314 V HA 0.536 4.658 4.120 0.005 0.000 0.261 314 V C 0.268 176.375 176.094 0.022 0.000 1.058 314 V CA -0.171 62.141 62.300 0.020 0.000 0.897 314 V CB 0.657 32.497 31.823 0.028 0.000 1.052 314 V HN 0.904 nan 8.190 nan 0.000 0.480 315 S N 3.577 119.284 115.700 0.013 0.000 2.677 315 S HA 0.714 5.187 4.470 0.005 0.000 0.283 315 S C 0.409 175.013 174.600 0.007 0.000 1.159 315 S CA 0.053 58.260 58.200 0.013 0.000 1.001 315 S CB 1.337 64.544 63.200 0.011 0.000 1.032 315 S HN 1.044 nan 8.310 nan 0.000 0.487 316 S N 0.000 115.705 115.700 0.009 0.000 2.498 316 S HA 0.000 4.473 4.470 0.005 0.000 0.327 316 S CA 0.000 58.204 58.200 0.006 0.000 1.107 316 S CB 0.000 63.205 63.200 0.009 0.000 0.593 316 S HN 0.000 nan 8.310 nan 0.000 0.517