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 1oak_1_H DATA FIRST_RESID 215 DATA SEQUENCE QVQLAESGPG LVAPSQSLSI TcTVSGFSLT DYGVDWVRQP PGKGLEWLGM DATA SEQUENCE IWGDGSTDYN SALKSRLSIT KDNSKSQVFL KMNSLQTDDT ARYYcVRDPA DATA SEQUENCE DYGNYDYALD YWGQGTSVTV SSAKTTPPSV YPLAPGXXXX XNSMVTLGcL DATA SEQUENCE VKGYFPEPVT VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVPSSTWPSE DATA SEQUENCE TVTcNVAHPA SSTKVDKKIV PRD 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 215 Q HA 0.000 nan 4.340 nan 0.000 0.214 215 Q C 0.000 175.945 176.000 -0.091 0.000 1.003 215 Q CA 0.000 55.755 55.803 -0.079 0.000 1.022 215 Q CB 0.000 28.671 28.738 -0.112 0.000 1.108 216 V N 2.611 122.414 119.914 -0.186 0.000 2.493 216 V HA 0.066 4.186 4.120 0.000 0.000 0.292 216 V C -0.550 175.472 176.094 -0.122 0.000 1.016 216 V CA 1.057 63.246 62.300 -0.184 0.000 1.097 216 V CB 0.347 31.818 31.823 -0.587 0.000 0.947 216 V HN 0.425 nan 8.190 nan 0.000 0.479 217 Q N 4.623 124.445 119.800 0.035 0.000 2.456 217 Q HA 0.848 5.188 4.340 0.000 0.000 0.284 217 Q C -1.762 174.299 176.000 0.102 0.000 1.061 217 Q CA -0.849 54.977 55.803 0.039 0.000 0.799 217 Q CB 2.808 31.552 28.738 0.009 0.000 1.445 217 Q HN 0.532 nan 8.270 nan 0.000 0.411 218 L N 0.753 122.018 121.223 0.070 0.000 2.562 218 L HA 0.811 5.151 4.340 0.000 0.000 0.266 218 L C -1.521 175.373 176.870 0.040 0.000 0.949 218 L CA -0.312 54.559 54.840 0.051 0.000 0.879 218 L CB 2.188 44.267 42.059 0.034 0.000 1.278 218 L HN 0.713 nan 8.230 nan 0.000 0.404 219 A N 2.235 125.071 122.820 0.027 0.000 2.356 219 A HA 0.890 5.210 4.320 0.000 0.000 0.310 219 A C -0.742 176.878 177.584 0.061 0.000 1.075 219 A CA -0.566 51.498 52.037 0.046 0.000 0.746 219 A CB 1.137 20.160 19.000 0.038 0.000 1.221 219 A HN 0.621 nan 8.150 nan 0.000 0.443 220 E N 0.590 120.843 120.200 0.088 0.000 2.283 220 E HA 0.642 4.992 4.350 0.000 0.000 0.271 220 E C -0.701 175.967 176.600 0.114 0.000 1.031 220 E CA -0.143 56.340 56.400 0.139 0.000 0.868 220 E CB 1.484 31.288 29.700 0.173 0.000 1.094 220 E HN 0.409 nan 8.360 nan 0.000 0.401 221 S N 0.988 116.764 115.700 0.128 0.000 2.721 221 S HA 0.602 5.072 4.470 0.000 0.000 0.264 221 S C -0.354 174.292 174.600 0.077 0.000 1.161 221 S CA -0.862 57.390 58.200 0.087 0.000 1.113 221 S CB 1.311 64.560 63.200 0.082 0.000 1.079 221 S HN 0.597 nan 8.310 nan 0.000 0.479 222 G N 2.273 111.105 108.800 0.052 0.000 2.667 222 G HA2 0.689 4.649 3.960 0.000 0.000 0.310 222 G HA3 0.689 4.649 3.960 0.000 0.000 0.310 222 G C -1.688 173.212 174.900 -0.001 0.000 1.259 222 G CA -1.461 43.648 45.100 0.015 0.000 1.019 222 G HN 0.420 nan 8.290 nan 0.000 0.496 223 P HA 0.084 nan 4.420 nan 0.000 0.227 223 P C 1.456 178.752 177.300 -0.007 0.000 1.161 223 P CA 1.463 64.552 63.100 -0.019 0.000 0.788 223 P CB 0.463 32.142 31.700 -0.036 0.000 0.822 224 G N 0.547 109.343 108.800 -0.005 0.000 4.039 224 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 224 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 224 G C -0.098 174.807 174.900 0.009 0.000 1.391 224 G CA 0.312 45.412 45.100 -0.001 0.000 0.920 224 G HN 0.416 nan 8.290 nan 0.000 0.599 225 L N 0.331 121.565 121.223 0.018 0.000 2.319 225 L HA 0.828 5.168 4.340 0.000 0.000 0.267 225 L C -0.569 176.327 176.870 0.043 0.000 1.011 225 L CA -1.128 53.745 54.840 0.055 0.000 0.818 225 L CB 2.449 44.565 42.059 0.095 0.000 1.316 225 L HN 0.265 nan 8.230 nan 0.000 0.432 226 V N 1.845 121.797 119.914 0.063 0.000 2.752 226 V HA 0.500 4.620 4.120 0.000 0.000 0.302 226 V C -0.326 175.796 176.094 0.046 0.000 1.133 226 V CA -0.755 61.562 62.300 0.030 0.000 0.919 226 V CB 1.806 33.624 31.823 -0.007 0.000 1.026 226 V HN 0.829 nan 8.190 nan 0.000 0.429 227 A N 6.740 129.577 122.820 0.027 0.000 2.371 227 A HA 0.818 5.138 4.320 0.000 0.000 0.257 227 A C -2.466 175.121 177.584 0.005 0.000 1.089 227 A CA -1.256 50.792 52.037 0.018 0.000 0.794 227 A CB 0.136 19.138 19.000 0.003 0.000 1.029 227 A HN 0.606 nan 8.150 nan 0.000 0.488 228 P HA 0.147 nan 4.420 nan 0.000 0.270 228 P C 0.740 178.033 177.300 -0.013 0.000 1.227 228 P CA 0.878 63.976 63.100 -0.004 0.000 0.788 228 P CB 0.545 32.240 31.700 -0.008 0.000 0.926 229 S N -2.999 112.692 115.700 -0.015 0.000 2.378 229 S HA -0.258 4.212 4.470 0.000 0.000 0.240 229 S C 0.693 175.276 174.600 -0.028 0.000 1.229 229 S CA 1.532 59.719 58.200 -0.021 0.000 1.607 229 S CB -1.503 61.685 63.200 -0.020 0.000 2.074 229 S HN 0.746 nan 8.310 nan 0.000 0.620 230 Q N 1.124 120.908 119.800 -0.027 0.000 2.247 230 Q HA 0.484 4.824 4.340 0.000 0.000 0.184 230 Q C 0.290 176.261 176.000 -0.049 0.000 1.067 230 Q CA 0.399 56.182 55.803 -0.035 0.000 1.115 230 Q CB 0.890 29.612 28.738 -0.027 0.000 1.147 230 Q HN 0.582 nan 8.270 nan 0.000 0.599 231 S N 0.102 115.766 115.700 -0.062 0.000 2.600 231 S HA 0.577 5.047 4.470 0.000 0.000 0.300 231 S C -1.058 173.477 174.600 -0.109 0.000 1.087 231 S CA -0.952 57.195 58.200 -0.087 0.000 0.965 231 S CB 1.428 64.573 63.200 -0.091 0.000 1.089 231 S HN 0.503 nan 8.310 nan 0.000 0.496 232 L N 1.527 122.656 121.223 -0.156 0.000 2.309 232 L HA 0.791 5.131 4.340 0.000 0.000 0.282 232 L C -0.666 176.073 176.870 -0.219 0.000 1.036 232 L CA 0.155 54.870 54.840 -0.207 0.000 0.806 232 L CB 1.757 43.622 42.059 -0.322 0.000 1.220 232 L HN 0.781 nan 8.230 nan 0.000 0.429 233 S N 5.933 121.523 115.700 -0.183 0.000 2.707 233 S HA 0.712 5.182 4.470 0.000 0.000 0.303 233 S C -0.752 173.770 174.600 -0.130 0.000 1.132 233 S CA -0.360 57.747 58.200 -0.154 0.000 1.046 233 S CB 0.622 63.764 63.200 -0.098 0.000 1.004 233 S HN 0.536 nan 8.310 nan 0.000 0.483 234 I N 2.460 122.929 120.570 -0.168 0.000 2.498 234 I HA 0.397 4.567 4.170 0.000 0.000 0.290 234 I C -0.173 175.986 176.117 0.070 0.000 1.032 234 I CA -0.519 60.739 61.300 -0.070 0.000 1.073 234 I CB 2.443 40.360 38.000 -0.139 0.000 1.251 234 I HN 0.346 nan 8.210 nan 0.000 0.426 235 T N 4.188 118.858 114.554 0.193 0.000 2.824 235 T HA 0.248 4.598 4.350 0.000 0.000 0.280 235 T C -0.795 174.052 174.700 0.245 0.000 0.995 235 T CA -0.333 61.917 62.100 0.250 0.000 1.009 235 T CB 1.275 70.305 68.868 0.270 0.000 0.955 235 T HN 0.659 nan 8.240 nan 0.000 0.452 236 c N 4.328 123.051 118.600 0.204 0.000 2.271 236 c HA 0.576 5.146 4.570 0.000 0.000 0.323 236 c C 0.445 174.524 174.090 -0.019 0.000 1.245 236 c CA -0.416 55.987 56.329 0.124 0.000 1.548 236 c CB -1.033 41.514 42.510 0.063 0.000 2.214 236 c HN 0.893 nan 8.230 nan 0.000 0.477 237 T N 6.417 120.966 114.554 -0.009 0.000 2.747 237 T HA 0.388 4.738 4.350 0.000 0.000 0.301 237 T C 0.267 174.929 174.700 -0.064 0.000 0.952 237 T CA -0.109 61.963 62.100 -0.046 0.000 0.983 237 T CB 0.405 69.265 68.868 -0.014 0.000 0.930 237 T HN 0.923 nan 8.240 nan 0.000 0.494 238 V N 1.892 121.727 119.914 -0.131 0.000 2.863 238 V HA 0.947 5.067 4.120 0.000 0.000 0.307 238 V C -0.004 175.932 176.094 -0.264 0.000 1.061 238 V CA -0.525 61.670 62.300 -0.175 0.000 1.024 238 V CB 1.841 33.468 31.823 -0.327 0.000 1.049 238 V HN 0.753 nan 8.190 nan 0.000 0.471 239 S N 1.402 116.971 115.700 -0.218 0.000 2.596 239 S HA 0.709 5.179 4.470 0.000 0.000 0.270 239 S C 0.530 175.086 174.600 -0.073 0.000 1.155 239 S CA 0.525 58.616 58.200 -0.182 0.000 0.827 239 S CB 1.158 64.310 63.200 -0.080 0.000 1.130 239 S HN 2.820 nan 8.310 nan 0.000 0.467 240 G N 1.018 109.781 108.800 -0.062 0.000 2.162 240 G HA2 -0.147 3.813 3.960 0.000 0.000 0.260 240 G HA3 -0.147 3.813 3.960 0.000 0.000 0.260 240 G C -0.088 174.903 174.900 0.151 0.000 0.976 240 G CA 0.989 46.108 45.100 0.031 0.000 0.655 240 G HN 1.904 nan 8.290 nan 0.000 0.533 241 F N -1.861 118.028 119.950 -0.101 0.000 2.770 241 F HA 0.777 5.304 4.527 0.000 0.000 0.313 241 F C -0.561 175.248 175.800 0.014 0.000 1.154 241 F CA -1.046 56.912 58.000 -0.069 0.000 0.923 241 F CB 0.882 39.704 39.000 -0.297 0.000 1.301 241 F HN 0.466 nan 8.300 nan 0.000 0.449 242 S N 1.416 117.241 115.700 0.208 0.000 2.508 242 S HA 0.494 4.964 4.470 0.000 0.000 0.284 242 S C 0.477 175.213 174.600 0.227 0.000 1.192 242 S CA -0.770 57.483 58.200 0.088 0.000 1.070 242 S CB 0.948 64.224 63.200 0.127 0.000 1.004 242 S HN 0.821 nan 8.310 nan 0.000 0.493 243 L N 3.878 125.136 121.223 0.057 0.000 2.549 243 L HA -0.001 4.339 4.340 0.000 0.000 0.229 243 L C 2.323 179.305 176.870 0.187 0.000 1.158 243 L CA 1.166 56.097 54.840 0.152 0.000 0.842 243 L CB -0.633 41.449 42.059 0.037 0.000 0.952 243 L HN 0.891 nan 8.230 nan 0.000 0.452 244 T N -6.282 108.368 114.554 0.159 0.000 3.065 244 T HA -0.001 4.349 4.350 0.000 0.000 0.252 244 T C 1.184 175.965 174.700 0.135 0.000 1.099 244 T CA 0.207 62.387 62.100 0.134 0.000 1.063 244 T CB 0.098 69.022 68.868 0.095 0.000 0.948 244 T HN 0.170 nan 8.240 nan 0.000 0.506 245 D N -0.402 120.105 120.400 0.177 0.000 2.388 245 D HA 0.208 4.848 4.640 0.000 0.000 0.208 245 D C -0.331 175.879 176.300 -0.150 0.000 1.035 245 D CA 0.442 54.461 54.000 0.031 0.000 0.875 245 D CB 0.452 41.293 40.800 0.067 0.000 0.984 245 D HN 0.415 nan 8.370 nan 0.000 0.508 246 Y N -0.043 120.364 120.300 0.179 0.000 2.633 246 Y HA 0.567 5.117 4.550 0.000 0.000 0.339 246 Y C 0.965 176.927 175.900 0.104 0.000 1.045 246 Y CA -1.130 57.030 58.100 0.100 0.000 1.098 246 Y CB 1.497 39.958 38.460 0.001 0.000 1.296 246 Y HN -0.256 nan 8.280 nan 0.000 0.494 247 G N -0.161 108.740 108.800 0.169 0.000 2.552 247 G HA2 0.621 4.581 3.960 0.000 0.000 0.318 247 G HA3 0.621 4.581 3.960 0.000 0.000 0.318 247 G C -1.721 173.205 174.900 0.044 0.000 1.240 247 G CA -0.785 44.345 45.100 0.049 0.000 1.002 247 G HN 0.407 nan 8.290 nan 0.000 0.493 248 V N 0.706 120.618 119.914 -0.003 0.000 2.711 248 V HA 0.334 4.454 4.120 0.000 0.000 0.304 248 V C -1.314 174.712 176.094 -0.112 0.000 1.097 248 V CA -0.771 61.484 62.300 -0.075 0.000 0.906 248 V CB 1.992 33.794 31.823 -0.036 0.000 1.015 248 V HN 0.789 nan 8.190 nan 0.000 0.427 249 D N 2.330 122.595 120.400 -0.225 0.000 2.384 249 D HA 0.670 5.310 4.640 0.000 0.000 0.250 249 D C -1.153 174.885 176.300 -0.436 0.000 1.029 249 D CA -0.130 53.777 54.000 -0.154 0.000 0.990 249 D CB 1.454 42.275 40.800 0.035 0.000 1.175 249 D HN 0.451 nan 8.370 nan 0.000 0.532 250 W N 0.146 121.332 121.300 -0.190 0.000 2.739 250 W HA 0.607 5.267 4.660 0.000 0.000 0.331 250 W C -1.271 175.150 176.519 -0.163 0.000 1.049 250 W CA -0.636 56.639 57.345 -0.116 0.000 1.234 250 W CB 1.591 31.017 29.460 -0.057 0.000 1.404 250 W HN -0.001 nan 8.180 nan 0.000 0.477 251 V N 3.980 123.978 119.914 0.139 0.000 2.789 251 V HA 0.638 4.758 4.120 0.000 0.000 0.311 251 V C -0.317 175.943 176.094 0.277 0.000 1.073 251 V CA -1.295 61.105 62.300 0.167 0.000 0.921 251 V CB 1.973 33.867 31.823 0.119 0.000 1.009 251 V HN 0.576 nan 8.190 nan 0.000 0.426 252 R N 2.864 123.434 120.500 0.118 0.000 2.854 252 R HA 0.822 5.162 4.340 0.000 0.000 0.271 252 R C -1.050 175.267 176.300 0.029 0.000 0.994 252 R CA -0.904 55.112 56.100 -0.139 0.000 0.945 252 R CB 2.280 32.139 30.300 -0.734 0.000 1.194 252 R HN 0.649 nan 8.270 nan 0.000 0.476 253 Q N 2.084 121.874 119.800 -0.016 0.000 2.337 253 Q HA 0.406 4.746 4.340 0.000 0.000 0.264 253 Q C -2.550 173.446 176.000 -0.006 0.000 1.007 253 Q CA -2.261 53.587 55.803 0.075 0.000 0.727 253 Q CB 2.336 31.212 28.738 0.229 0.000 1.256 253 Q HN 0.455 nan 8.270 nan 0.000 0.467 254 P HA 0.138 nan 4.420 nan 0.000 0.268 254 P C -2.546 174.773 177.300 0.032 0.000 1.205 254 P CA -1.023 62.082 63.100 0.007 0.000 0.771 254 P CB 0.098 31.811 31.700 0.021 0.000 0.858 255 P HA -0.051 nan 4.420 nan 0.000 0.261 255 P C 1.051 178.381 177.300 0.049 0.000 1.173 255 P CA 1.531 64.660 63.100 0.048 0.000 0.760 255 P CB -0.113 31.625 31.700 0.063 0.000 0.783 256 G N 1.423 110.251 108.800 0.047 0.000 2.187 256 G HA2 -0.291 3.670 3.960 0.000 0.000 0.261 256 G HA3 -0.291 3.670 3.960 0.000 0.000 0.261 256 G C 0.262 175.186 174.900 0.041 0.000 1.000 256 G CA 0.351 45.478 45.100 0.044 0.000 0.718 256 G HN 0.567 nan 8.290 nan 0.000 0.519 257 K N -0.885 119.541 120.400 0.044 0.000 2.279 257 K HA 0.638 4.958 4.320 0.000 0.000 0.238 257 K C 1.169 177.798 176.600 0.048 0.000 1.084 257 K CA -0.368 55.945 56.287 0.043 0.000 0.885 257 K CB 1.389 33.915 32.500 0.043 0.000 1.319 257 K HN 0.175 nan 8.250 nan 0.000 0.494 258 G N 0.314 109.144 108.800 0.050 0.000 2.504 258 G HA2 0.365 4.325 3.960 0.000 0.000 0.257 258 G HA3 0.365 4.325 3.960 0.000 0.000 0.257 258 G C -0.418 174.532 174.900 0.084 0.000 1.451 258 G CA -0.608 44.526 45.100 0.055 0.000 1.059 258 G HN 0.328 nan 8.290 nan 0.000 0.550 259 L N -0.429 120.854 121.223 0.100 0.000 2.343 259 L HA 0.520 4.860 4.340 0.000 0.000 0.275 259 L C -0.142 176.828 176.870 0.165 0.000 1.056 259 L CA -0.309 54.627 54.840 0.160 0.000 0.804 259 L CB 1.592 43.763 42.059 0.187 0.000 1.203 259 L HN 0.468 nan 8.230 nan 0.000 0.440 260 E N 1.039 121.350 120.200 0.185 0.000 2.263 260 E HA 0.168 4.518 4.350 0.000 0.000 0.268 260 E C -1.770 174.968 176.600 0.230 0.000 0.884 260 E CA -0.635 55.874 56.400 0.181 0.000 0.766 260 E CB 2.212 31.976 29.700 0.108 0.000 1.196 260 E HN 0.403 nan 8.360 nan 0.000 0.416 261 W N 5.910 127.263 121.300 0.088 0.000 2.335 261 W HA 0.250 4.910 4.660 0.000 0.000 0.306 261 W C -0.308 176.275 176.519 0.107 0.000 1.216 261 W CA -0.202 57.191 57.345 0.079 0.000 1.237 261 W CB 0.449 29.937 29.460 0.047 0.000 1.243 261 W HN 0.633 nan 8.180 nan 0.000 0.493 262 L N 5.165 126.051 121.223 -0.560 0.000 2.189 262 L HA 0.497 4.837 4.340 0.000 0.000 0.199 262 L C 1.335 177.699 176.870 -0.843 0.000 1.074 262 L CA 0.748 55.316 54.840 -0.453 0.000 0.783 262 L CB -0.849 41.142 42.059 -0.115 0.000 0.955 262 L HN 0.597 nan 8.230 nan 0.000 0.460 263 G N -0.448 107.616 108.800 -1.226 0.000 2.342 263 G HA2 0.495 4.455 3.960 0.000 0.000 0.297 263 G HA3 0.495 4.455 3.960 0.000 0.000 0.297 263 G C -1.720 172.938 174.900 -0.404 0.000 1.313 263 G CA -0.252 44.266 45.100 -0.970 0.000 0.830 263 G HN 0.011 nan 8.290 nan 0.000 0.506 264 M N -1.076 118.501 119.600 -0.039 0.000 2.721 264 M HA 0.852 5.332 4.480 0.000 0.000 0.271 264 M C -1.542 174.792 176.300 0.057 0.000 1.259 264 M CA -0.986 54.362 55.300 0.081 0.000 0.835 264 M CB 1.918 34.586 32.600 0.114 0.000 1.689 264 M HN 0.920 nan 8.290 nan 0.000 0.470 265 I N 1.499 122.116 120.570 0.079 0.000 2.447 265 I HA 0.622 4.792 4.170 0.000 0.000 0.287 265 I C -1.448 174.764 176.117 0.159 0.000 1.023 265 I CA -0.296 61.092 61.300 0.146 0.000 1.083 265 I CB 1.066 39.171 38.000 0.176 0.000 1.245 265 I HN 0.859 nan 8.210 nan 0.000 0.434 266 W N 4.807 126.134 121.300 0.045 0.000 1.975 266 W HA 0.327 4.987 4.660 0.000 0.000 0.359 266 W C 1.767 178.334 176.519 0.081 0.000 1.363 266 W CA 0.669 58.051 57.345 0.062 0.000 1.376 266 W CB 0.130 29.617 29.460 0.045 0.000 1.231 266 W HN 0.633 nan 8.180 nan 0.000 0.641 267 G N 0.198 109.223 108.800 0.376 0.000 2.432 267 G HA2 -0.298 3.662 3.960 0.000 0.000 0.219 267 G HA3 -0.298 3.662 3.960 0.000 0.000 0.219 267 G C 1.055 176.075 174.900 0.200 0.000 1.135 267 G CA 1.339 46.587 45.100 0.246 0.000 0.767 267 G HN 0.614 nan 8.290 nan 0.000 0.550 268 D N -0.626 119.897 120.400 0.204 0.000 2.355 268 D HA 0.195 4.835 4.640 0.000 0.000 0.218 268 D C 1.744 178.111 176.300 0.111 0.000 1.004 268 D CA 1.086 55.160 54.000 0.123 0.000 0.880 268 D CB -0.332 40.509 40.800 0.068 0.000 0.911 268 D HN 0.535 nan 8.370 nan 0.000 0.528 269 G N 0.013 108.907 108.800 0.156 0.000 2.238 269 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 269 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 269 G C 0.431 175.404 174.900 0.123 0.000 0.996 269 G CA 0.231 45.412 45.100 0.135 0.000 0.632 269 G HN 0.658 nan 8.290 nan 0.000 0.503 270 S N 0.571 116.326 115.700 0.091 0.000 2.576 270 S HA 0.593 5.063 4.470 0.000 0.000 0.272 270 S C 0.419 175.113 174.600 0.157 0.000 1.352 270 S CA 0.873 59.092 58.200 0.032 0.000 1.021 270 S CB 1.584 64.693 63.200 -0.151 0.000 0.887 270 S HN 1.729 nan 8.310 nan 0.000 0.542 271 T N -2.069 112.511 114.554 0.044 0.000 2.864 271 T HA 0.669 5.019 4.350 0.000 0.000 0.289 271 T C -1.774 172.839 174.700 -0.146 0.000 1.082 271 T CA -0.945 61.122 62.100 -0.055 0.000 1.009 271 T CB 1.890 70.531 68.868 -0.378 0.000 1.234 271 T HN 0.581 nan 8.240 nan 0.000 0.526 272 D N 0.180 120.426 120.400 -0.257 0.000 2.964 272 D HA 0.453 5.093 4.640 0.000 0.000 0.234 272 D C -1.564 174.583 176.300 -0.254 0.000 1.223 272 D CA -0.158 53.786 54.000 -0.094 0.000 0.889 272 D CB 2.185 43.135 40.800 0.249 0.000 1.609 272 D HN 0.494 nan 8.370 nan 0.000 0.523 273 Y N 0.315 120.688 120.300 0.121 0.000 2.570 273 Y HA 0.265 4.815 4.550 0.000 0.000 0.345 273 Y C 0.633 176.569 175.900 0.060 0.000 1.014 273 Y CA -1.146 56.948 58.100 -0.011 0.000 1.063 273 Y CB 1.083 39.537 38.460 -0.010 0.000 1.272 273 Y HN 0.178 nan 8.280 nan 0.000 0.477 274 N N 0.671 119.461 118.700 0.151 0.000 2.411 274 N HA 0.020 4.760 4.740 0.000 0.000 0.259 274 N C 0.707 176.312 175.510 0.159 0.000 1.103 274 N CA 0.416 53.584 53.050 0.197 0.000 0.954 274 N CB 1.116 39.678 38.487 0.126 0.000 1.085 274 N HN 0.756 nan 8.380 nan 0.000 0.485 275 S N 3.036 118.836 115.700 0.166 0.000 2.402 275 S HA -0.227 4.243 4.470 0.000 0.000 0.233 275 S C 1.870 176.520 174.600 0.083 0.000 1.030 275 S CA 1.115 59.387 58.200 0.119 0.000 1.003 275 S CB -0.356 62.909 63.200 0.109 0.000 0.813 275 S HN 0.655 nan 8.310 nan 0.000 0.477 276 A N 1.675 124.548 122.820 0.088 0.000 2.070 276 A HA 0.143 4.463 4.320 0.000 0.000 0.220 276 A C 1.980 179.589 177.584 0.042 0.000 1.159 276 A CA 0.930 53.007 52.037 0.065 0.000 0.656 276 A CB -0.772 18.274 19.000 0.076 0.000 0.800 276 A HN 0.562 nan 8.150 nan 0.000 0.453 277 L N -0.653 120.588 121.223 0.031 0.000 2.650 277 L HA -0.026 4.314 4.340 0.000 0.000 0.235 277 L C 0.169 177.024 176.870 -0.025 0.000 1.149 277 L CA -0.016 54.821 54.840 -0.005 0.000 0.887 277 L CB -0.310 41.725 42.059 -0.039 0.000 1.021 277 L HN 0.245 nan 8.230 nan 0.000 0.441 278 K N -0.137 120.260 120.400 -0.004 0.000 3.177 278 K HA -0.230 4.090 4.320 0.000 0.000 0.266 278 K C 0.750 177.327 176.600 -0.038 0.000 0.937 278 K CA 0.828 57.109 56.287 -0.010 0.000 0.702 278 K CB -2.307 30.188 32.500 -0.008 0.000 1.365 278 K HN 0.470 nan 8.250 nan 0.000 0.466 279 S N -2.114 113.552 115.700 -0.057 0.000 3.445 279 S HA -0.262 4.208 4.470 0.000 0.000 0.319 279 S C 1.099 175.603 174.600 -0.160 0.000 1.209 279 S CA 1.647 59.781 58.200 -0.109 0.000 0.934 279 S CB -0.783 62.384 63.200 -0.054 0.000 0.999 279 S HN 0.601 nan 8.310 nan 0.000 0.582 280 R N -0.647 119.760 120.500 -0.155 0.000 2.276 280 R HA 0.233 4.573 4.340 0.000 0.000 0.196 280 R C 0.530 176.694 176.300 -0.227 0.000 0.961 280 R CA 0.257 56.265 56.100 -0.154 0.000 1.024 280 R CB 0.078 30.315 30.300 -0.104 0.000 0.940 280 R HN 0.365 nan 8.270 nan 0.000 0.480 281 L N 0.224 121.237 121.223 -0.351 0.000 2.334 281 L HA 0.345 4.685 4.340 0.000 0.000 0.275 281 L C -0.554 175.915 176.870 -0.669 0.000 1.036 281 L CA -0.138 54.431 54.840 -0.451 0.000 0.807 281 L CB 1.965 43.780 42.059 -0.406 0.000 1.231 281 L HN -0.192 nan 8.230 nan 0.000 0.438 282 S N 5.211 120.677 115.700 -0.390 0.000 2.614 282 S HA 0.720 5.191 4.470 0.000 0.000 0.288 282 S C -1.108 173.483 174.600 -0.015 0.000 1.137 282 S CA -0.622 57.463 58.200 -0.193 0.000 0.992 282 S CB 0.684 63.815 63.200 -0.115 0.000 1.026 282 S HN 0.494 nan 8.310 nan 0.000 0.486 283 I N 4.528 125.239 120.570 0.234 0.000 2.418 283 I HA 0.448 4.618 4.170 0.000 0.000 0.287 283 I C 0.116 176.368 176.117 0.226 0.000 1.008 283 I CA -0.418 61.002 61.300 0.200 0.000 1.104 283 I CB 2.198 40.372 38.000 0.291 0.000 1.264 283 I HN 0.819 nan 8.210 nan 0.000 0.438 284 T N 2.598 117.291 114.554 0.233 0.000 2.864 284 T HA 0.828 5.178 4.350 0.000 0.000 0.289 284 T C -0.741 174.137 174.700 0.298 0.000 1.082 284 T CA -0.896 61.362 62.100 0.263 0.000 1.009 284 T CB 2.688 71.714 68.868 0.264 0.000 1.234 284 T HN 0.703 nan 8.240 nan 0.000 0.526 285 K N -0.701 119.866 120.400 0.278 0.000 2.571 285 K HA 0.618 4.938 4.320 0.000 0.000 0.289 285 K C -2.092 174.643 176.600 0.225 0.000 1.028 285 K CA -0.974 55.380 56.287 0.112 0.000 0.895 285 K CB 1.775 34.301 32.500 0.043 0.000 1.534 285 K HN 0.553 nan 8.250 nan 0.000 0.421 286 D N 0.658 121.129 120.400 0.118 0.000 2.389 286 D HA 0.216 4.856 4.640 0.000 0.000 0.256 286 D C -0.380 175.954 176.300 0.056 0.000 1.239 286 D CA -0.362 53.736 54.000 0.164 0.000 0.925 286 D CB 1.057 42.029 40.800 0.286 0.000 1.145 286 D HN 0.585 nan 8.370 nan 0.000 0.542 287 N N 0.949 119.682 118.700 0.054 0.000 2.060 287 N HA -0.218 4.522 4.740 0.000 0.000 0.195 287 N C 1.879 177.393 175.510 0.007 0.000 1.028 287 N CA 1.848 54.913 53.050 0.026 0.000 0.861 287 N CB -0.138 38.377 38.487 0.046 0.000 1.029 287 N HN 0.517 nan 8.380 nan 0.000 0.428 288 S N 0.196 115.912 115.700 0.026 0.000 2.383 288 S HA -0.031 4.439 4.470 0.000 0.000 0.227 288 S C 1.375 175.979 174.600 0.006 0.000 1.026 288 S CA 0.897 59.108 58.200 0.017 0.000 0.981 288 S CB -0.174 63.044 63.200 0.029 0.000 0.818 288 S HN 0.287 nan 8.310 nan 0.000 0.472 289 K N 1.330 121.743 120.400 0.022 0.000 2.446 289 K HA 0.329 4.649 4.320 0.000 0.000 0.203 289 K C -0.096 176.483 176.600 -0.035 0.000 1.027 289 K CA 0.090 56.387 56.287 0.018 0.000 1.166 289 K CB 0.071 32.620 32.500 0.081 0.000 0.869 289 K HN 0.219 nan 8.250 nan 0.000 0.504 290 S N 1.889 117.544 115.700 -0.076 0.000 3.410 290 S HA -0.206 4.264 4.470 0.000 0.000 0.369 290 S C -0.504 173.993 174.600 -0.171 0.000 0.961 290 S CA 0.884 58.991 58.200 -0.154 0.000 1.248 290 S CB -0.969 62.114 63.200 -0.196 0.000 0.914 290 S HN 0.452 nan 8.310 nan 0.000 0.497 291 Q N -0.634 119.047 119.800 -0.199 0.000 2.359 291 Q HA 0.694 5.034 4.340 0.000 0.000 0.274 291 Q C -0.918 174.706 176.000 -0.626 0.000 1.074 291 Q CA -0.769 54.815 55.803 -0.366 0.000 0.810 291 Q CB 2.422 30.951 28.738 -0.349 0.000 1.342 291 Q HN 0.205 nan 8.270 nan 0.000 0.427 292 V N 2.700 122.282 119.914 -0.553 0.000 2.540 292 V HA 0.548 4.668 4.120 0.000 0.000 0.302 292 V C -1.209 174.653 176.094 -0.386 0.000 1.035 292 V CA -0.678 61.397 62.300 -0.375 0.000 0.873 292 V CB 1.006 32.862 31.823 0.055 0.000 0.992 292 V HN 0.567 nan 8.190 nan 0.000 0.428 293 F N 4.782 124.835 119.950 0.170 0.000 2.436 293 F HA 0.688 5.215 4.527 0.000 0.000 0.340 293 F C -0.105 175.625 175.800 -0.117 0.000 1.113 293 F CA -0.735 57.291 58.000 0.043 0.000 1.022 293 F CB 1.532 40.532 39.000 0.001 0.000 1.128 293 F HN 0.347 nan 8.300 nan 0.000 0.466 294 L N 3.611 124.678 121.223 -0.259 0.000 2.325 294 L HA 0.755 5.095 4.340 0.000 0.000 0.278 294 L C -1.000 175.648 176.870 -0.370 0.000 1.023 294 L CA -0.704 53.752 54.840 -0.640 0.000 0.811 294 L CB 1.463 42.577 42.059 -1.575 0.000 1.249 294 L HN 0.653 nan 8.230 nan 0.000 0.431 295 K N 5.139 125.356 120.400 -0.304 0.000 2.565 295 K HA 0.553 4.873 4.320 0.000 0.000 0.249 295 K C -1.705 174.750 176.600 -0.241 0.000 0.958 295 K CA -0.347 55.803 56.287 -0.229 0.000 0.806 295 K CB 1.614 34.026 32.500 -0.146 0.000 1.194 295 K HN 0.742 nan 8.250 nan 0.000 0.434 296 M N 4.043 123.505 119.600 -0.230 0.000 2.326 296 M HA 0.484 4.964 4.480 0.000 0.000 0.306 296 M C -1.109 175.103 176.300 -0.148 0.000 1.054 296 M CA -0.673 54.508 55.300 -0.198 0.000 0.922 296 M CB 1.425 33.902 32.600 -0.205 0.000 1.632 296 M HN 0.640 nan 8.290 nan 0.000 0.436 297 N N 1.300 119.925 118.700 -0.124 0.000 2.476 297 N HA 0.287 5.027 4.740 0.000 0.000 0.275 297 N C -0.343 175.124 175.510 -0.072 0.000 1.190 297 N CA -0.221 52.774 53.050 -0.093 0.000 0.977 297 N CB 1.352 39.788 38.487 -0.085 0.000 1.200 297 N HN 0.777 nan 8.380 nan 0.000 0.515 298 S N -0.206 115.461 115.700 -0.056 0.000 3.477 298 S HA -0.187 4.283 4.470 0.000 0.000 0.371 298 S C -0.001 174.581 174.600 -0.031 0.000 0.965 298 S CA 0.077 58.253 58.200 -0.039 0.000 1.239 298 S CB -1.322 61.858 63.200 -0.034 0.000 0.918 298 S HN 0.353 nan 8.310 nan 0.000 0.498 299 L N 1.853 123.056 121.223 -0.033 0.000 2.453 299 L HA 0.197 4.537 4.340 0.000 0.000 0.272 299 L C 0.881 177.751 176.870 0.001 0.000 1.182 299 L CA 1.026 55.857 54.840 -0.016 0.000 0.858 299 L CB 0.484 42.528 42.059 -0.026 0.000 1.120 299 L HN 0.350 nan 8.230 nan 0.000 0.474 300 Q N 0.589 120.399 119.800 0.016 0.000 2.306 300 Q HA 0.336 4.676 4.340 0.000 0.000 0.269 300 Q C 1.251 177.272 176.000 0.036 0.000 1.053 300 Q CA 0.051 55.866 55.803 0.019 0.000 0.879 300 Q CB 1.415 30.163 28.738 0.017 0.000 1.344 300 Q HN 0.794 nan 8.270 nan 0.000 0.464 301 T N -1.669 112.905 114.554 0.033 0.000 2.720 301 T HA -0.192 4.158 4.350 0.000 0.000 0.268 301 T C 0.855 175.590 174.700 0.060 0.000 1.037 301 T CA 1.783 63.910 62.100 0.046 0.000 1.144 301 T CB -0.321 68.565 68.868 0.030 0.000 0.864 301 T HN 0.654 nan 8.240 nan 0.000 0.444 302 D N 1.265 121.694 120.400 0.049 0.000 2.358 302 D HA -0.035 4.605 4.640 0.000 0.000 0.241 302 D C 0.724 177.066 176.300 0.069 0.000 1.094 302 D CA 0.200 54.232 54.000 0.054 0.000 0.907 302 D CB -0.448 40.377 40.800 0.041 0.000 0.893 302 D HN 0.339 nan 8.370 nan 0.000 0.528 303 D N -0.032 120.421 120.400 0.089 0.000 2.369 303 D HA 0.017 4.657 4.640 0.000 0.000 0.211 303 D C -0.085 176.334 176.300 0.198 0.000 1.077 303 D CA 0.128 54.211 54.000 0.139 0.000 0.842 303 D CB 0.431 41.307 40.800 0.127 0.000 0.947 303 D HN 0.067 nan 8.370 nan 0.000 0.509 304 T N 1.378 116.018 114.554 0.142 0.000 2.888 304 T HA 0.487 4.837 4.350 0.000 0.000 0.301 304 T C 0.235 175.006 174.700 0.120 0.000 1.001 304 T CA 0.027 62.220 62.100 0.155 0.000 1.147 304 T CB 1.229 70.174 68.868 0.127 0.000 0.931 304 T HN 0.167 nan 8.240 nan 0.000 0.541 305 A N 3.167 126.069 122.820 0.136 0.000 2.452 305 A HA 0.637 4.957 4.320 0.000 0.000 0.294 305 A C -0.977 176.589 177.584 -0.031 0.000 1.010 305 A CA -1.059 50.960 52.037 -0.030 0.000 0.613 305 A CB 0.915 19.770 19.000 -0.243 0.000 1.363 305 A HN 0.753 nan 8.150 nan 0.000 0.463 306 R N 0.286 120.695 120.500 -0.151 0.000 2.265 306 R HA 0.624 4.964 4.340 0.000 0.000 0.319 306 R C -1.818 174.260 176.300 -0.371 0.000 1.006 306 R CA -0.156 55.828 56.100 -0.194 0.000 0.880 306 R CB 0.419 30.543 30.300 -0.294 0.000 1.077 306 R HN 0.609 nan 8.270 nan 0.000 0.454 307 Y N 4.121 124.309 120.300 -0.188 0.000 2.331 307 Y HA 0.327 4.877 4.550 0.000 0.000 0.338 307 Y C -0.882 174.996 175.900 -0.037 0.000 0.992 307 Y CA -0.366 57.733 58.100 -0.001 0.000 1.121 307 Y CB 1.278 39.833 38.460 0.158 0.000 1.184 307 Y HN 0.467 nan 8.280 nan 0.000 0.469 308 Y N 1.536 122.004 120.300 0.280 0.000 2.429 308 Y HA 0.554 5.104 4.550 0.000 0.000 0.342 308 Y C -0.027 175.742 175.900 -0.219 0.000 1.004 308 Y CA -1.626 56.537 58.100 0.105 0.000 1.075 308 Y CB 1.244 39.815 38.460 0.185 0.000 1.214 308 Y HN 0.654 nan 8.280 nan 0.000 0.455 309 c N 1.301 119.666 118.600 -0.392 0.000 2.329 309 c HA 0.944 5.514 4.570 0.000 0.000 0.329 309 c C -0.449 173.302 174.090 -0.565 0.000 1.275 309 c CA -1.052 54.658 56.329 -1.032 0.000 1.726 309 c CB -0.364 41.271 42.510 -1.459 0.000 2.291 309 c HN 0.596 nan 8.230 nan 0.000 0.514 310 V N 3.775 123.303 119.914 -0.643 0.000 2.656 310 V HA 0.571 4.691 4.120 0.000 0.000 0.307 310 V C 0.242 176.069 176.094 -0.444 0.000 1.051 310 V CA -0.613 61.300 62.300 -0.644 0.000 0.893 310 V CB 1.421 32.536 31.823 -1.179 0.000 0.999 310 V HN 1.031 nan 8.190 nan 0.000 0.426 311 R N 2.210 122.511 120.500 -0.332 0.000 2.615 311 R HA 0.505 4.845 4.340 0.000 0.000 0.270 311 R C -0.865 175.292 176.300 -0.239 0.000 1.081 311 R CA -0.078 55.853 56.100 -0.282 0.000 1.154 311 R CB 0.941 30.970 30.300 -0.452 0.000 1.063 311 R HN 1.082 nan 8.270 nan 0.000 0.519 312 D N 2.118 122.433 120.400 -0.143 0.000 2.803 312 D HA 0.235 4.875 4.640 0.000 0.000 0.218 312 D C -2.426 173.879 176.300 0.009 0.000 1.245 312 D CA -1.522 52.421 54.000 -0.096 0.000 0.821 312 D CB 2.380 43.099 40.800 -0.134 0.000 1.626 312 D HN 0.126 nan 8.370 nan 0.000 0.487 313 P HA -0.058 nan 4.420 nan 0.000 0.217 313 P C 0.555 177.826 177.300 -0.048 0.000 1.148 313 P CA 2.248 65.354 63.100 0.011 0.000 0.828 313 P CB -0.113 31.557 31.700 -0.051 0.000 0.783 314 A N -0.524 122.268 122.820 -0.046 0.000 2.640 314 A HA -0.211 4.109 4.320 0.000 0.000 0.300 314 A C 0.318 178.008 177.584 0.176 0.000 1.499 314 A CA 0.947 52.877 52.037 -0.178 0.000 0.759 314 A CB -2.475 16.314 19.000 -0.352 0.000 1.048 314 A HN 0.290 nan 8.150 nan 0.000 0.450 315 D N -0.248 120.251 120.400 0.166 0.000 2.479 315 D HA 0.418 5.058 4.640 0.000 0.000 0.247 315 D C 0.895 177.277 176.300 0.137 0.000 1.119 315 D CA -0.259 53.793 54.000 0.087 0.000 0.922 315 D CB -0.180 40.561 40.800 -0.099 0.000 1.014 315 D HN 0.605 nan 8.370 nan 0.000 0.510 316 Y N 1.619 122.191 120.300 0.453 0.000 2.497 316 Y HA 0.147 4.697 4.550 0.000 0.000 0.292 316 Y C 1.814 177.840 175.900 0.210 0.000 1.137 316 Y CA 0.866 59.227 58.100 0.435 0.000 1.285 316 Y CB -0.421 38.319 38.460 0.468 0.000 0.991 316 Y HN 0.225 nan 8.280 nan 0.000 0.556 317 G N 0.877 109.457 108.800 -0.367 0.000 2.432 317 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 317 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 317 G C 1.316 176.167 174.900 -0.082 0.000 1.135 317 G CA 0.911 45.838 45.100 -0.288 0.000 0.767 317 G HN 0.457 nan 8.290 nan 0.000 0.550 318 N N -1.070 117.582 118.700 -0.082 0.000 2.177 318 N HA 0.044 4.784 4.740 0.000 0.000 0.218 318 N C -0.140 175.342 175.510 -0.046 0.000 1.182 318 N CA -0.624 52.390 53.050 -0.060 0.000 0.882 318 N CB 0.413 38.841 38.487 -0.099 0.000 1.052 318 N HN 0.274 nan 8.380 nan 0.000 0.519 319 Y N 1.704 121.859 120.300 -0.242 0.000 3.225 319 Y HA -0.318 4.232 4.550 0.000 0.000 0.211 319 Y C -0.661 174.749 175.900 -0.816 0.000 1.223 319 Y CA -0.015 57.807 58.100 -0.463 0.000 1.284 319 Y CB -1.378 36.989 38.460 -0.155 0.000 1.367 319 Y HN 0.009 nan 8.280 nan 0.000 0.566 320 D N 1.150 121.019 120.400 -0.886 0.000 2.454 320 D HA 0.283 4.923 4.640 0.000 0.000 0.225 320 D C -0.753 175.125 176.300 -0.702 0.000 1.081 320 D CA -0.354 53.267 54.000 -0.632 0.000 0.864 320 D CB -0.035 40.588 40.800 -0.294 0.000 1.040 320 D HN 0.245 nan 8.370 nan 0.000 0.517 321 Y N 1.728 121.879 120.300 -0.247 0.000 2.672 321 Y HA 0.478 5.028 4.550 0.000 0.000 0.272 321 Y C 0.742 176.499 175.900 -0.239 0.000 1.055 321 Y CA -1.173 56.750 58.100 -0.296 0.000 1.151 321 Y CB -0.274 37.940 38.460 -0.410 0.000 1.190 321 Y HN 0.376 nan 8.280 nan 0.000 0.574 322 A N 0.798 123.563 122.820 -0.091 0.000 2.445 322 A HA 0.418 4.738 4.320 0.000 0.000 0.242 322 A C 0.163 177.690 177.584 -0.095 0.000 1.075 322 A CA -0.286 51.700 52.037 -0.085 0.000 0.777 322 A CB 0.217 19.162 19.000 -0.092 0.000 1.013 322 A HN 0.535 nan 8.150 nan 0.000 0.493 323 L N 2.692 123.876 121.223 -0.065 0.000 2.399 323 L HA 0.136 4.476 4.340 0.000 0.000 0.257 323 L C 0.590 177.441 176.870 -0.031 0.000 1.236 323 L CA -0.378 54.390 54.840 -0.121 0.000 1.144 323 L CB -0.219 41.770 42.059 -0.117 0.000 1.379 323 L HN 0.930 nan 8.230 nan 0.000 0.414 324 D N 0.076 120.363 120.400 -0.189 0.000 2.219 324 D HA -0.199 4.441 4.640 0.000 0.000 0.205 324 D C -0.088 175.763 176.300 -0.749 0.000 0.970 324 D CA 1.229 54.968 54.000 -0.436 0.000 0.851 324 D CB 0.003 40.500 40.800 -0.505 0.000 0.943 324 D HN 0.219 nan 8.370 nan 0.000 0.488 325 Y N -0.998 119.296 120.300 -0.011 0.000 2.315 325 Y HA 0.362 4.912 4.550 0.000 0.000 0.324 325 Y C -0.810 175.108 175.900 0.030 0.000 1.062 325 Y CA -1.520 56.600 58.100 0.034 0.000 1.159 325 Y CB 0.786 39.171 38.460 -0.124 0.000 1.145 325 Y HN -0.203 nan 8.280 nan 0.000 0.442 326 W N 1.458 122.761 121.300 0.005 0.000 2.390 326 W HA 0.737 5.397 4.660 0.000 0.000 0.362 326 W C 0.592 177.122 176.519 0.019 0.000 1.206 326 W CA -0.955 56.368 57.345 -0.037 0.000 1.355 326 W CB 0.918 30.301 29.460 -0.128 0.000 1.278 326 W HN 0.637 nan 8.180 nan 0.000 0.653 327 G N -0.177 108.795 108.800 0.286 0.000 2.471 327 G HA2 0.362 4.322 3.960 0.000 0.000 0.332 327 G HA3 0.362 4.322 3.960 0.000 0.000 0.332 327 G C -0.047 175.057 174.900 0.341 0.000 1.176 327 G CA -0.526 44.709 45.100 0.225 0.000 0.949 327 G HN 0.394 nan 8.290 nan 0.000 0.488 328 Q N -0.096 119.848 119.800 0.239 0.000 2.197 328 Q HA 0.241 4.581 4.340 0.000 0.000 0.207 328 Q C 1.506 177.686 176.000 0.299 0.000 0.984 328 Q CA 1.288 57.233 55.803 0.237 0.000 0.869 328 Q CB -0.568 28.251 28.738 0.134 0.000 0.906 328 Q HN 1.482 nan 8.270 nan 0.000 0.426 329 G N -1.391 107.548 108.800 0.231 0.000 2.663 329 G HA2 -0.036 3.924 3.960 0.000 0.000 0.686 329 G HA3 -0.036 3.924 3.960 0.000 0.000 0.686 329 G C -0.741 174.147 174.900 -0.019 0.000 1.288 329 G CA -0.417 44.668 45.100 -0.027 0.000 0.836 329 G HN 0.233 nan 8.290 nan 0.000 0.584 330 T N -0.684 113.848 114.554 -0.037 0.000 2.971 330 T HA 0.648 4.998 4.350 0.000 0.000 0.304 330 T C 0.030 174.754 174.700 0.041 0.000 1.038 330 T CA 0.638 62.758 62.100 0.033 0.000 1.007 330 T CB 1.525 70.448 68.868 0.092 0.000 1.055 330 T HN 1.431 nan 8.240 nan 0.000 0.451 331 S N 2.545 118.260 115.700 0.026 0.000 2.545 331 S HA 0.666 5.136 4.470 0.000 0.000 0.275 331 S C -0.619 174.029 174.600 0.079 0.000 1.299 331 S CA -0.441 57.784 58.200 0.042 0.000 1.048 331 S CB 0.385 63.588 63.200 0.005 0.000 0.938 331 S HN 0.568 nan 8.310 nan 0.000 0.496 332 V N 4.883 124.880 119.914 0.138 0.000 2.482 332 V HA 0.389 4.509 4.120 0.000 0.000 0.295 332 V C -0.366 175.806 176.094 0.129 0.000 1.026 332 V CA -0.701 61.675 62.300 0.126 0.000 0.856 332 V CB 1.929 33.842 31.823 0.149 0.000 1.001 332 V HN 0.935 nan 8.190 nan 0.000 0.424 333 T N 4.199 118.810 114.554 0.095 0.000 2.758 333 T HA 0.461 4.811 4.350 0.000 0.000 0.285 333 T C -0.432 174.356 174.700 0.146 0.000 0.981 333 T CA -0.338 61.840 62.100 0.130 0.000 0.965 333 T CB 1.701 70.636 68.868 0.111 0.000 0.927 333 T HN 0.472 nan 8.240 nan 0.000 0.448 334 V N 4.629 124.631 119.914 0.146 0.000 2.313 334 V HA 0.778 4.898 4.120 0.000 0.000 0.278 334 V C -0.565 175.601 176.094 0.119 0.000 1.017 334 V CA -0.091 62.278 62.300 0.116 0.000 0.823 334 V CB 0.232 32.102 31.823 0.078 0.000 1.010 334 V HN 1.089 nan 8.190 nan 0.000 0.443 335 S N 3.338 119.117 115.700 0.132 0.000 2.565 335 S HA 0.417 4.887 4.470 0.000 0.000 0.269 335 S C 0.285 174.875 174.600 -0.017 0.000 1.153 335 S CA -0.028 58.206 58.200 0.056 0.000 0.835 335 S CB 1.571 64.817 63.200 0.076 0.000 1.122 335 S HN 0.888 nan 8.310 nan 0.000 0.462 336 S N 0.374 116.016 115.700 -0.097 0.000 2.593 336 S HA 0.455 4.925 4.470 0.000 0.000 0.217 336 S C 1.035 175.495 174.600 -0.234 0.000 0.966 336 S CA 0.069 58.198 58.200 -0.119 0.000 0.914 336 S CB -0.597 62.547 63.200 -0.093 0.000 0.776 336 S HN 1.249 nan 8.310 nan 0.000 0.523 337 A N 2.743 125.287 122.820 -0.461 0.000 2.448 337 A HA 0.456 4.776 4.320 0.000 0.000 0.239 337 A C 0.449 177.619 177.584 -0.691 0.000 1.080 337 A CA -0.299 51.274 52.037 -0.774 0.000 0.779 337 A CB 0.194 18.320 19.000 -1.457 0.000 1.026 337 A HN 0.332 nan 8.150 nan 0.000 0.499 338 K N 0.383 120.524 120.400 -0.431 0.000 2.267 338 K HA 0.475 4.795 4.320 0.000 0.000 0.246 338 K C -0.601 176.074 176.600 0.126 0.000 0.954 338 K CA -0.823 55.409 56.287 -0.092 0.000 0.824 338 K CB -0.503 31.972 32.500 -0.041 0.000 1.167 338 K HN 0.362 nan 8.250 nan 0.000 0.431 339 T N 2.714 117.433 114.554 0.275 0.000 2.561 339 T HA 0.025 4.375 4.350 0.000 0.000 0.245 339 T C -0.458 174.408 174.700 0.277 0.000 1.071 339 T CA 0.719 63.022 62.100 0.337 0.000 1.368 339 T CB -1.013 67.970 68.868 0.192 0.000 1.061 339 T HN 0.488 nan 8.240 nan 0.000 0.511 340 T N 7.298 122.067 114.554 0.359 0.000 2.794 340 T HA 0.447 4.797 4.350 0.000 0.000 0.280 340 T C -2.209 172.682 174.700 0.317 0.000 0.987 340 T CA -1.491 60.763 62.100 0.257 0.000 0.993 340 T CB 1.636 70.613 68.868 0.183 0.000 0.939 340 T HN 0.260 nan 8.240 nan 0.000 0.449 341 P HA 0.335 nan 4.420 nan 0.000 0.276 341 P C -2.799 174.530 177.300 0.049 0.000 1.244 341 P CA -2.005 61.218 63.100 0.204 0.000 0.801 341 P CB -0.100 31.690 31.700 0.149 0.000 1.006 342 P HA 0.144 nan 4.420 nan 0.000 0.282 342 P C -0.595 176.616 177.300 -0.148 0.000 1.249 342 P CA -0.223 62.806 63.100 -0.118 0.000 0.806 342 P CB 0.494 31.971 31.700 -0.373 0.000 0.984 343 S N 1.348 116.939 115.700 -0.182 0.000 2.415 343 S HA 0.259 4.729 4.470 0.000 0.000 0.313 343 S C 0.230 174.404 174.600 -0.710 0.000 1.067 343 S CA -0.589 57.385 58.200 -0.377 0.000 1.099 343 S CB -0.056 62.959 63.200 -0.308 0.000 0.991 343 S HN 0.184 nan 8.310 nan 0.000 0.491 344 V N 5.105 124.683 119.914 -0.561 0.000 2.432 344 V HA 0.315 4.435 4.120 0.000 0.000 0.271 344 V C -0.924 174.889 176.094 -0.467 0.000 1.046 344 V CA -0.463 61.554 62.300 -0.472 0.000 0.945 344 V CB -0.279 31.383 31.823 -0.269 0.000 0.992 344 V HN 0.678 nan 8.190 nan 0.000 0.471 345 Y N 6.290 126.584 120.300 -0.010 0.000 2.350 345 Y HA 0.517 5.067 4.550 0.000 0.000 0.338 345 Y C -2.220 173.691 175.900 0.019 0.000 0.961 345 Y CA -3.540 54.565 58.100 0.009 0.000 1.100 345 Y CB 1.785 40.258 38.460 0.021 0.000 1.179 345 Y HN 0.435 nan 8.280 nan 0.000 0.454 346 P HA 0.245 nan 4.420 nan 0.000 0.280 346 P C -0.870 176.518 177.300 0.146 0.000 1.244 346 P CA -0.156 63.029 63.100 0.142 0.000 0.784 346 P CB 1.442 33.221 31.700 0.132 0.000 0.913 347 L N 2.630 123.934 121.223 0.135 0.000 2.301 347 L HA 0.564 4.904 4.340 0.000 0.000 0.278 347 L C 0.523 177.416 176.870 0.038 0.000 1.022 347 L CA -0.757 54.138 54.840 0.092 0.000 0.854 347 L CB 1.194 43.308 42.059 0.091 0.000 1.226 347 L HN 0.349 nan 8.230 nan 0.000 0.429 348 A N 4.626 127.484 122.820 0.063 0.000 2.305 348 A HA 0.790 5.110 4.320 0.000 0.000 0.322 348 A C -2.188 175.441 177.584 0.075 0.000 1.187 348 A CA -1.447 50.631 52.037 0.069 0.000 0.825 348 A CB 0.206 19.350 19.000 0.240 0.000 1.164 348 A HN 0.460 nan 8.150 nan 0.000 0.498 349 P HA 0.055 nan 4.420 nan 0.000 0.270 349 P C 0.642 177.991 177.300 0.081 0.000 1.181 349 P CA 0.917 64.057 63.100 0.066 0.000 0.767 349 P CB 0.402 32.169 31.700 0.112 0.000 0.799 357 S N -0.161 115.552 115.700 0.022 0.000 2.474 357 S HA 0.081 4.551 4.470 0.000 0.000 0.235 357 S C 0.685 175.299 174.600 0.024 0.000 0.997 357 S CA 0.618 58.831 58.200 0.022 0.000 0.949 357 S CB -0.078 63.130 63.200 0.014 0.000 0.766 357 S HN 0.388 nan 8.310 nan 0.000 0.517 358 M N 1.505 121.117 119.600 0.020 0.000 2.535 358 M HA 0.581 5.061 4.480 0.000 0.000 0.314 358 M C -0.999 175.310 176.300 0.016 0.000 1.153 358 M CA -0.646 54.661 55.300 0.011 0.000 0.924 358 M CB 1.887 34.483 32.600 -0.007 0.000 1.710 358 M HN 0.055 nan 8.290 nan 0.000 0.451 359 V N 1.947 121.865 119.914 0.007 0.000 2.680 359 V HA 0.660 4.780 4.120 0.000 0.000 0.309 359 V C -0.769 175.261 176.094 -0.108 0.000 1.052 359 V CA -0.104 62.193 62.300 -0.006 0.000 0.908 359 V CB 2.344 34.224 31.823 0.096 0.000 1.001 359 V HN 0.934 nan 8.190 nan 0.000 0.431 360 T N 7.887 122.362 114.554 -0.132 0.000 2.770 360 T HA 0.603 4.953 4.350 0.000 0.000 0.283 360 T C -0.783 173.757 174.700 -0.266 0.000 0.988 360 T CA -0.292 61.699 62.100 -0.182 0.000 0.957 360 T CB 0.854 69.666 68.868 -0.092 0.000 0.930 360 T HN 0.387 nan 8.240 nan 0.000 0.443 361 L N 2.353 123.341 121.223 -0.392 0.000 2.304 361 L HA 0.952 5.292 4.340 0.000 0.000 0.268 361 L C 0.805 177.536 176.870 -0.231 0.000 1.010 361 L CA -0.492 54.108 54.840 -0.401 0.000 0.813 361 L CB 1.393 43.099 42.059 -0.588 0.000 1.315 361 L HN 0.807 nan 8.230 nan 0.000 0.445 362 G N -1.044 107.781 108.800 0.042 0.000 2.708 362 G HA2 0.563 4.523 3.960 0.000 0.000 0.289 362 G HA3 0.563 4.523 3.960 0.000 0.000 0.289 362 G C -2.064 173.122 174.900 0.477 0.000 1.416 362 G CA -0.290 44.985 45.100 0.292 0.000 0.829 362 G HN 0.571 nan 8.290 nan 0.000 0.480 363 c N 0.224 119.059 118.600 0.393 0.000 2.599 363 c HA 0.539 5.109 4.570 0.000 0.000 0.354 363 c C -0.686 173.474 174.090 0.116 0.000 1.092 363 c CA -0.674 55.747 56.329 0.153 0.000 1.280 363 c CB 0.324 42.757 42.510 -0.129 0.000 1.829 363 c HN 0.771 nan 8.230 nan 0.000 0.454 364 L N 6.422 127.710 121.223 0.110 0.000 2.260 364 L HA 0.615 4.955 4.340 0.000 0.000 0.289 364 L C -0.436 176.441 176.870 0.011 0.000 1.057 364 L CA 0.376 55.285 54.840 0.115 0.000 0.811 364 L CB 0.983 43.171 42.059 0.214 0.000 1.184 364 L HN 0.476 nan 8.230 nan 0.000 0.429 365 V N 6.302 126.216 119.914 -0.000 0.000 2.277 365 V HA 0.400 4.520 4.120 0.000 0.000 0.269 365 V C 0.269 176.399 176.094 0.062 0.000 1.036 365 V CA -0.598 61.652 62.300 -0.083 0.000 0.821 365 V CB 0.628 32.357 31.823 -0.157 0.000 1.052 365 V HN 0.744 nan 8.190 nan 0.000 0.462 366 K N 2.812 123.224 120.400 0.019 0.000 2.166 366 K HA 0.641 4.961 4.320 0.000 0.000 0.245 366 K C 0.946 177.639 176.600 0.156 0.000 0.967 366 K CA -0.008 56.358 56.287 0.131 0.000 0.863 366 K CB 1.593 34.190 32.500 0.162 0.000 1.107 366 K HN 0.815 nan 8.250 nan 0.000 0.436 367 G N 2.557 111.447 108.800 0.150 0.000 2.395 367 G HA2 -0.271 3.689 3.960 0.000 0.000 0.300 367 G HA3 -0.271 3.689 3.960 0.000 0.000 0.300 367 G C -0.596 174.395 174.900 0.151 0.000 0.998 367 G CA 1.354 46.518 45.100 0.106 0.000 1.046 367 G HN 0.565 nan 8.290 nan 0.000 0.513 368 Y N -2.116 118.207 120.300 0.038 0.000 2.631 368 Y HA 0.902 5.452 4.550 0.000 0.000 0.328 368 Y C -0.445 175.611 175.900 0.259 0.000 1.118 368 Y CA -3.340 54.767 58.100 0.012 0.000 1.206 368 Y CB 1.412 39.698 38.460 -0.290 0.000 1.337 368 Y HN 0.638 nan 8.280 nan 0.000 0.515 369 F N 1.732 121.787 119.950 0.176 0.000 2.686 369 F HA 0.536 5.063 4.527 0.000 0.000 0.315 369 F C -3.192 172.867 175.800 0.432 0.000 1.088 369 F CA -1.791 56.364 58.000 0.258 0.000 1.034 369 F CB 1.544 40.596 39.000 0.086 0.000 1.280 369 F HN 0.465 nan 8.300 nan 0.000 0.463 370 P HA 0.287 nan 4.420 nan 0.000 0.328 370 P C -0.962 176.290 177.300 -0.080 0.000 1.305 370 P CA -0.060 62.531 63.100 -0.850 0.000 0.745 370 P CB 1.023 32.120 31.700 -1.004 0.000 1.462 371 E N -0.214 119.820 120.200 -0.276 0.000 2.318 371 E HA 0.391 4.741 4.350 0.000 0.000 0.265 371 E C -1.832 174.735 176.600 -0.055 0.000 1.069 371 E CA -1.130 55.151 56.400 -0.199 0.000 0.893 371 E CB 0.179 29.587 29.700 -0.486 0.000 1.076 371 E HN 0.429 nan 8.360 nan 0.000 0.414 372 P HA 0.408 nan 4.420 nan 0.000 0.295 372 P C -0.959 176.407 177.300 0.110 0.000 1.303 372 P CA -0.612 62.518 63.100 0.051 0.000 0.907 372 P CB 1.209 32.901 31.700 -0.015 0.000 1.322 373 V N -3.997 115.916 119.914 -0.003 0.000 3.113 373 V HA 0.806 4.926 4.120 0.000 0.000 0.316 373 V C -0.365 175.676 176.094 -0.088 0.000 1.125 373 V CA -0.629 61.602 62.300 -0.115 0.000 1.026 373 V CB 1.398 32.962 31.823 -0.431 0.000 1.080 373 V HN 0.529 nan 8.190 nan 0.000 0.444 374 T N 1.400 115.893 114.554 -0.101 0.000 2.930 374 T HA 0.534 4.884 4.350 0.000 0.000 0.313 374 T C -0.659 173.971 174.700 -0.117 0.000 1.019 374 T CA -0.221 61.831 62.100 -0.081 0.000 1.004 374 T CB 1.070 69.904 68.868 -0.058 0.000 0.987 374 T HN 0.630 nan 8.240 nan 0.000 0.456 375 V N 4.852 124.698 119.914 -0.113 0.000 2.370 375 V HA 0.668 4.788 4.120 0.000 0.000 0.279 375 V C 0.698 176.709 176.094 -0.138 0.000 1.029 375 V CA -0.666 61.532 62.300 -0.170 0.000 0.870 375 V CB 0.974 32.715 31.823 -0.136 0.000 0.984 375 V HN 1.009 nan 8.190 nan 0.000 0.451 376 T N 0.564 114.988 114.554 -0.217 0.000 2.907 376 T HA 0.744 5.094 4.350 0.000 0.000 0.290 376 T C -1.371 173.174 174.700 -0.257 0.000 1.066 376 T CA -0.797 61.242 62.100 -0.101 0.000 1.012 376 T CB 1.896 70.740 68.868 -0.041 0.000 1.184 376 T HN 0.437 nan 8.240 nan 0.000 0.522 377 W N 0.564 121.846 121.300 -0.030 0.000 2.683 377 W HA 0.569 5.229 4.660 0.000 0.000 0.329 377 W C -0.201 176.308 176.519 -0.017 0.000 1.037 377 W CA -0.369 56.961 57.345 -0.026 0.000 1.232 377 W CB 0.980 30.418 29.460 -0.037 0.000 1.390 377 W HN 0.838 nan 8.180 nan 0.000 0.465 378 N N 1.899 120.711 118.700 0.187 0.000 2.714 378 N HA -0.227 4.513 4.740 0.000 0.000 0.253 378 N C 0.120 175.674 175.510 0.074 0.000 1.024 378 N CA 1.472 54.596 53.050 0.122 0.000 0.726 378 N CB -1.509 37.061 38.487 0.139 0.000 0.908 378 N HN 0.497 nan 8.380 nan 0.000 0.542 379 S N -2.049 113.672 115.700 0.035 0.000 3.486 379 S HA -0.134 4.336 4.470 0.000 0.000 0.371 379 S C 1.532 176.148 174.600 0.027 0.000 1.001 379 S CA 1.885 60.093 58.200 0.014 0.000 1.164 379 S CB -1.569 61.636 63.200 0.009 0.000 0.911 379 S HN 1.553 nan 8.310 nan 0.000 0.472 380 G N -0.726 108.103 108.800 0.048 0.000 2.241 380 G HA2 -0.355 3.605 3.960 0.000 0.000 0.244 380 G HA3 -0.355 3.605 3.960 0.000 0.000 0.244 380 G C 0.966 175.896 174.900 0.050 0.000 0.998 380 G CA 0.631 45.759 45.100 0.047 0.000 0.621 380 G HN 0.805 nan 8.290 nan 0.000 0.519 381 S N -0.237 115.496 115.700 0.055 0.000 2.399 381 S HA 0.117 4.587 4.470 0.000 0.000 0.231 381 S C 1.097 175.723 174.600 0.044 0.000 1.022 381 S CA 0.808 59.035 58.200 0.045 0.000 0.983 381 S CB -0.043 63.186 63.200 0.049 0.000 0.803 381 S HN 0.484 nan 8.310 nan 0.000 0.480 382 L N 1.708 122.974 121.223 0.072 0.000 2.265 382 L HA 0.311 4.651 4.340 0.000 0.000 0.289 382 L C 0.663 177.554 176.870 0.034 0.000 1.033 382 L CA -0.341 54.524 54.840 0.041 0.000 0.814 382 L CB 1.467 43.559 42.059 0.056 0.000 1.203 382 L HN 0.224 nan 8.230 nan 0.000 0.423 383 S N -1.443 114.245 115.700 -0.020 0.000 3.265 383 S HA -0.080 4.390 4.470 0.000 0.000 0.259 383 S C 1.692 176.236 174.600 -0.092 0.000 1.089 383 S CA 0.321 58.501 58.200 -0.032 0.000 0.811 383 S CB 0.020 63.214 63.200 -0.010 0.000 0.858 383 S HN 0.559 nan 8.310 nan 0.000 0.452 384 S N 2.403 118.050 115.700 -0.087 0.000 2.402 384 S HA 0.024 4.494 4.470 0.000 0.000 0.233 384 S C 1.612 176.110 174.600 -0.170 0.000 1.030 384 S CA 1.357 59.493 58.200 -0.107 0.000 1.003 384 S CB -1.134 62.021 63.200 -0.075 0.000 0.813 384 S HN 0.824 nan 8.310 nan 0.000 0.477 385 G N 0.587 109.268 108.800 -0.199 0.000 3.605 385 G HA2 0.504 4.464 3.960 0.000 0.000 0.277 385 G HA3 0.504 4.464 3.960 0.000 0.000 0.277 385 G C -0.282 174.387 174.900 -0.385 0.000 1.093 385 G CA -0.295 44.645 45.100 -0.267 0.000 0.821 385 G HN 0.390 nan 8.290 nan 0.000 0.532 386 V N 1.554 121.241 119.914 -0.380 0.000 2.427 386 V HA 0.404 4.524 4.120 0.000 0.000 0.286 386 V C -0.653 175.200 176.094 -0.402 0.000 1.034 386 V CA -0.889 61.200 62.300 -0.351 0.000 0.893 386 V CB 1.300 33.042 31.823 -0.136 0.000 0.982 386 V HN 0.287 nan 8.190 nan 0.000 0.452 387 H N 2.235 121.236 119.070 -0.115 0.000 2.708 387 H HA 0.418 4.974 4.556 0.000 0.000 0.320 387 H C -0.413 174.794 175.328 -0.201 0.000 0.991 387 H CA -0.373 55.530 56.048 -0.241 0.000 1.243 387 H CB 1.925 31.469 29.762 -0.363 0.000 1.446 387 H HN 0.553 nan 8.280 nan 0.000 0.502 388 T N 5.280 119.795 114.554 -0.065 0.000 2.756 388 T HA 0.299 4.649 4.350 0.000 0.000 0.290 388 T C 0.250 174.908 174.700 -0.070 0.000 0.985 388 T CA -0.480 61.649 62.100 0.049 0.000 0.955 388 T CB 0.048 68.964 68.868 0.080 0.000 0.930 388 T HN 0.157 nan 8.240 nan 0.000 0.451 389 F N 3.710 123.722 119.950 0.103 0.000 2.382 389 F HA 0.407 4.934 4.527 0.000 0.000 0.331 389 F C -1.683 174.159 175.800 0.069 0.000 1.121 389 F CA -2.504 55.540 58.000 0.074 0.000 1.183 389 F CB -0.073 38.966 39.000 0.064 0.000 1.207 389 F HN 0.333 nan 8.300 nan 0.000 0.555 390 P HA 0.136 nan 4.420 nan 0.000 0.267 390 P C -0.937 176.463 177.300 0.167 0.000 1.200 390 P CA -0.256 62.932 63.100 0.147 0.000 0.772 390 P CB 0.407 32.176 31.700 0.115 0.000 0.855 391 A N 2.519 125.418 122.820 0.132 0.000 2.388 391 A HA 0.502 4.822 4.320 0.000 0.000 0.257 391 A C 0.178 177.873 177.584 0.185 0.000 1.095 391 A CA -0.195 51.943 52.037 0.168 0.000 0.791 391 A CB -0.082 18.980 19.000 0.105 0.000 1.029 391 A HN 0.460 nan 8.150 nan 0.000 0.489 392 V N 0.141 120.178 119.914 0.205 0.000 2.960 392 V HA 0.718 4.838 4.120 0.000 0.000 0.315 392 V C -0.571 175.618 176.094 0.157 0.000 1.087 392 V CA -1.203 61.199 62.300 0.170 0.000 0.982 392 V CB 1.561 33.445 31.823 0.102 0.000 1.039 392 V HN 0.671 nan 8.190 nan 0.000 0.437 393 L N 2.723 123.986 121.223 0.066 0.000 2.283 393 L HA 0.425 4.765 4.340 0.000 0.000 0.287 393 L C 1.347 178.183 176.870 -0.057 0.000 1.073 393 L CA 0.676 55.463 54.840 -0.089 0.000 0.822 393 L CB 0.631 42.605 42.059 -0.143 0.000 1.186 393 L HN 0.850 nan 8.230 nan 0.000 0.436 394 Q N 1.249 121.012 119.800 -0.061 0.000 2.137 394 Q HA 0.056 4.396 4.340 0.000 0.000 0.198 394 Q C 0.097 176.068 176.000 -0.049 0.000 0.960 394 Q CA 0.742 56.527 55.803 -0.030 0.000 0.847 394 Q CB 0.542 29.276 28.738 -0.006 0.000 0.915 394 Q HN 0.634 nan 8.270 nan 0.000 0.448 395 S N 0.138 115.785 115.700 -0.088 0.000 2.862 395 S HA 0.106 4.577 4.470 0.000 0.000 0.148 395 S C -1.337 173.182 174.600 -0.136 0.000 0.829 395 S CA -0.294 57.853 58.200 -0.089 0.000 0.991 395 S CB -0.268 62.896 63.200 -0.060 0.000 1.607 395 S HN 0.306 nan 8.310 nan 0.000 0.474 396 D N 0.805 121.100 120.400 -0.175 0.000 3.070 396 D HA -0.183 4.457 4.640 0.000 0.000 0.220 396 D C -0.246 175.883 176.300 -0.286 0.000 1.176 396 D CA 1.652 55.515 54.000 -0.228 0.000 0.924 396 D CB -1.011 39.671 40.800 -0.197 0.000 1.124 396 D HN 0.596 nan 8.370 nan 0.000 0.411 397 L N -0.354 120.703 121.223 -0.277 0.000 2.401 397 L HA 0.426 4.766 4.340 0.000 0.000 0.266 397 L C -0.249 176.415 176.870 -0.344 0.000 0.991 397 L CA -1.105 53.596 54.840 -0.232 0.000 0.818 397 L CB 1.532 43.532 42.059 -0.098 0.000 1.321 397 L HN -0.221 nan 8.230 nan 0.000 0.413 398 Y N 0.452 120.559 120.300 -0.322 0.000 2.301 398 Y HA 0.494 5.044 4.550 0.000 0.000 0.325 398 Y C 0.401 176.104 175.900 -0.329 0.000 1.203 398 Y CA -0.304 57.509 58.100 -0.478 0.000 1.255 398 Y CB 1.611 39.517 38.460 -0.924 0.000 1.232 398 Y HN 0.360 nan 8.280 nan 0.000 0.501 399 T N 4.681 119.321 114.554 0.144 0.000 2.991 399 T HA 0.608 4.958 4.350 0.000 0.000 0.303 399 T C -1.338 173.519 174.700 0.261 0.000 1.015 399 T CA -0.718 61.529 62.100 0.245 0.000 1.007 399 T CB 0.929 69.884 68.868 0.144 0.000 1.034 399 T HN 0.479 nan 8.240 nan 0.000 0.446 400 L N -0.029 121.368 121.223 0.291 0.000 2.341 400 L HA 1.048 5.388 4.340 0.000 0.000 0.254 400 L C -0.649 176.329 176.870 0.179 0.000 1.040 400 L CA -0.753 54.224 54.840 0.228 0.000 0.837 400 L CB 1.799 44.004 42.059 0.243 0.000 1.425 400 L HN 0.495 nan 8.230 nan 0.000 0.414 401 S N -0.265 115.565 115.700 0.217 0.000 2.570 401 S HA 0.837 5.307 4.470 0.000 0.000 0.286 401 S C -1.262 173.574 174.600 0.394 0.000 1.099 401 S CA -0.511 57.823 58.200 0.223 0.000 0.913 401 S CB 1.722 64.983 63.200 0.102 0.000 1.085 401 S HN 0.939 nan 8.310 nan 0.000 0.480 402 S N 1.365 117.297 115.700 0.386 0.000 2.538 402 S HA 0.739 5.209 4.470 0.000 0.000 0.288 402 S C -0.922 174.007 174.600 0.549 0.000 1.108 402 S CA -0.499 57.999 58.200 0.496 0.000 0.971 402 S CB 1.207 64.696 63.200 0.481 0.000 1.041 402 S HN 0.781 nan 8.310 nan 0.000 0.483 403 S N 3.171 119.103 115.700 0.387 0.000 2.536 403 S HA 0.852 5.322 4.470 0.000 0.000 0.298 403 S C -1.168 173.255 174.600 -0.295 0.000 1.083 403 S CA -0.619 57.645 58.200 0.106 0.000 0.995 403 S CB 1.672 65.012 63.200 0.233 0.000 1.058 403 S HN 0.926 nan 8.310 nan 0.000 0.488 404 V N 2.469 121.988 119.914 -0.659 0.000 2.760 404 V HA 0.717 4.837 4.120 0.000 0.000 0.309 404 V C -0.989 174.802 176.094 -0.506 0.000 1.077 404 V CA -0.135 61.684 62.300 -0.801 0.000 0.910 404 V CB 2.324 33.237 31.823 -1.515 0.000 1.008 404 V HN 1.136 nan 8.190 nan 0.000 0.424 405 T N 5.971 120.321 114.554 -0.340 0.000 2.807 405 T HA 0.738 5.088 4.350 0.000 0.000 0.279 405 T C -0.593 173.995 174.700 -0.186 0.000 0.993 405 T CA -0.326 61.643 62.100 -0.219 0.000 0.970 405 T CB 1.389 70.179 68.868 -0.129 0.000 0.950 405 T HN 1.121 nan 8.240 nan 0.000 0.441 406 V N 1.159 120.990 119.914 -0.139 0.000 3.159 406 V HA 0.794 4.914 4.120 0.000 0.000 0.308 406 V C -3.178 172.904 176.094 -0.019 0.000 1.190 406 V CA -3.382 58.872 62.300 -0.078 0.000 1.037 406 V CB 1.783 33.565 31.823 -0.067 0.000 1.060 406 V HN 0.475 nan 8.190 nan 0.000 0.437 407 P HA 0.241 nan 4.420 nan 0.000 0.265 407 P C 0.790 178.128 177.300 0.062 0.000 1.193 407 P CA 0.341 63.456 63.100 0.024 0.000 0.765 407 P CB 0.846 32.557 31.700 0.020 0.000 0.823 408 S N 1.443 117.183 115.700 0.067 0.000 2.440 408 S HA -0.151 4.319 4.470 0.000 0.000 0.238 408 S C 1.797 176.450 174.600 0.088 0.000 1.010 408 S CA 1.692 59.953 58.200 0.102 0.000 0.972 408 S CB -0.765 62.482 63.200 0.079 0.000 0.774 408 S HN 0.683 nan 8.310 nan 0.000 0.501 409 S N 1.400 117.134 115.700 0.057 0.000 2.507 409 S HA -0.091 4.379 4.470 0.000 0.000 0.235 409 S C 1.736 176.366 174.600 0.050 0.000 0.988 409 S CA 1.286 59.510 58.200 0.040 0.000 0.944 409 S CB -0.709 62.507 63.200 0.027 0.000 0.762 409 S HN 0.689 nan 8.310 nan 0.000 0.526 410 T N -4.323 110.283 114.554 0.086 0.000 3.037 410 T HA 0.247 4.597 4.350 0.000 0.000 0.251 410 T C -0.219 174.598 174.700 0.195 0.000 1.079 410 T CA -0.495 61.671 62.100 0.109 0.000 1.067 410 T CB -0.300 68.628 68.868 0.099 0.000 0.948 410 T HN 0.578 nan 8.240 nan 0.000 0.496 411 W N 2.116 123.418 121.300 0.002 0.000 3.259 411 W HA 0.518 5.178 4.660 0.000 0.000 0.331 411 W C -2.514 174.010 176.519 0.009 0.000 1.144 411 W CA -2.107 55.244 57.345 0.010 0.000 1.227 411 W CB 2.023 31.488 29.460 0.008 0.000 1.371 411 W HN -0.242 nan 8.180 nan 0.000 0.491 412 P HA -0.088 nan 4.420 nan 0.000 0.245 412 P C 1.437 178.472 177.300 -0.441 0.000 1.212 412 P CA 1.467 63.864 63.100 -1.172 0.000 0.774 412 P CB 0.127 31.096 31.700 -1.218 0.000 0.999 413 S N -0.642 114.922 115.700 -0.226 0.000 2.380 413 S HA -0.175 4.295 4.470 0.000 0.000 0.229 413 S C 0.887 175.452 174.600 -0.057 0.000 1.043 413 S CA 0.944 59.077 58.200 -0.111 0.000 1.038 413 S CB -0.737 62.430 63.200 -0.055 0.000 0.872 413 S HN 0.272 nan 8.310 nan 0.000 0.456 414 E N 0.908 121.106 120.200 -0.004 0.000 2.263 414 E HA 0.421 4.772 4.350 0.000 0.000 0.264 414 E C -0.706 175.973 176.600 0.132 0.000 0.923 414 E CA -0.580 55.853 56.400 0.055 0.000 0.802 414 E CB 1.797 31.540 29.700 0.071 0.000 1.228 414 E HN 0.457 nan 8.360 nan 0.000 0.417 415 T N -1.294 113.341 114.554 0.135 0.000 2.851 415 T HA 0.312 4.662 4.350 0.000 0.000 0.298 415 T C -0.099 174.749 174.700 0.247 0.000 0.977 415 T CA -0.681 61.537 62.100 0.196 0.000 1.126 415 T CB 0.496 69.443 68.868 0.131 0.000 0.916 415 T HN 0.066 nan 8.240 nan 0.000 0.529 416 V N 4.221 124.337 119.914 0.337 0.000 2.407 416 V HA 0.521 4.641 4.120 0.000 0.000 0.291 416 V C -0.008 176.260 176.094 0.290 0.000 1.018 416 V CA -0.622 61.846 62.300 0.281 0.000 0.842 416 V CB 1.765 33.687 31.823 0.165 0.000 0.996 416 V HN 1.197 nan 8.190 nan 0.000 0.426 417 T N 3.240 117.952 114.554 0.263 0.000 2.876 417 T HA 0.446 4.796 4.350 0.000 0.000 0.289 417 T C -0.391 174.309 174.700 -0.000 0.000 1.014 417 T CA -0.509 61.676 62.100 0.141 0.000 0.986 417 T CB 1.581 70.489 68.868 0.067 0.000 1.021 417 T HN 0.886 nan 8.240 nan 0.000 0.458 418 c N 2.805 121.198 118.600 -0.344 0.000 2.355 418 c HA 0.769 5.339 4.570 0.000 0.000 0.332 418 c C -0.461 173.329 174.090 -0.500 0.000 1.255 418 c CA -0.942 54.847 56.329 -0.899 0.000 1.792 418 c CB -0.776 40.712 42.510 -1.702 0.000 2.300 418 c HN 0.934 nan 8.230 nan 0.000 0.515 419 N N 2.669 121.101 118.700 -0.445 0.000 2.446 419 N HA 0.574 5.314 4.740 0.000 0.000 0.265 419 N C -1.244 174.105 175.510 -0.268 0.000 0.975 419 N CA -0.567 52.322 53.050 -0.268 0.000 0.928 419 N CB 1.925 40.309 38.487 -0.171 0.000 1.160 419 N HN 0.595 nan 8.380 nan 0.000 0.495 420 V N 1.443 121.218 119.914 -0.230 0.000 2.334 420 V HA 0.703 4.823 4.120 0.000 0.000 0.281 420 V C -0.113 175.887 176.094 -0.156 0.000 1.016 420 V CA -0.739 61.429 62.300 -0.219 0.000 0.832 420 V CB 0.898 32.565 31.823 -0.260 0.000 0.999 420 V HN 0.820 nan 8.190 nan 0.000 0.439 421 A N 3.554 126.300 122.820 -0.123 0.000 2.312 421 A HA 0.698 5.018 4.320 0.000 0.000 0.326 421 A C -0.371 177.205 177.584 -0.014 0.000 1.172 421 A CA -0.451 51.548 52.037 -0.063 0.000 0.821 421 A CB 0.576 19.544 19.000 -0.053 0.000 1.166 421 A HN 0.978 nan 8.150 nan 0.000 0.493 422 H N 3.821 122.826 119.070 -0.108 0.000 2.761 422 H HA 0.259 4.815 4.556 0.000 0.000 0.263 422 H C -2.263 173.041 175.328 -0.040 0.000 1.292 422 H CA -1.923 54.073 56.048 -0.086 0.000 1.540 422 H CB 1.503 31.217 29.762 -0.081 0.000 1.569 422 H HN 0.406 nan 8.280 nan 0.000 0.510 423 P HA -0.235 nan 4.420 nan 0.000 0.217 423 P C 1.478 178.634 177.300 -0.239 0.000 1.162 423 P CA 2.254 65.269 63.100 -0.142 0.000 0.901 423 P CB 0.091 31.731 31.700 -0.100 0.000 0.793 424 A N -1.273 121.294 122.820 -0.422 0.000 2.148 424 A HA -0.183 4.137 4.320 0.000 0.000 0.222 424 A C 2.033 179.429 177.584 -0.312 0.000 1.161 424 A CA 2.243 54.041 52.037 -0.398 0.000 0.662 424 A CB -1.140 17.578 19.000 -0.471 0.000 0.799 424 A HN 0.238 nan 8.150 nan 0.000 0.466 425 S N -1.706 113.794 115.700 -0.334 0.000 2.666 425 S HA 0.238 4.708 4.470 0.000 0.000 0.239 425 S C 0.665 175.247 174.600 -0.030 0.000 1.031 425 S CA 0.479 58.638 58.200 -0.069 0.000 1.015 425 S CB 0.395 63.679 63.200 0.140 0.000 0.981 425 S HN 0.673 nan 8.310 nan 0.000 0.547 426 S N 1.928 117.590 115.700 -0.064 0.000 3.521 426 S HA -0.155 4.315 4.470 0.000 0.000 0.328 426 S C 0.378 174.972 174.600 -0.009 0.000 1.165 426 S CA 1.119 59.299 58.200 -0.033 0.000 0.941 426 S CB -2.285 60.902 63.200 -0.022 0.000 0.951 426 S HN 0.837 nan 8.310 nan 0.000 0.539 427 T N -1.215 113.345 114.554 0.010 0.000 2.929 427 T HA 0.749 5.099 4.350 0.000 0.000 0.284 427 T C -0.703 173.998 174.700 0.002 0.000 1.014 427 T CA -0.819 61.293 62.100 0.020 0.000 1.051 427 T CB 2.103 71.003 68.868 0.054 0.000 1.028 427 T HN 0.176 nan 8.240 nan 0.000 0.485 428 K N 2.026 122.415 120.400 -0.019 0.000 2.695 428 K HA 0.508 4.828 4.320 0.000 0.000 0.255 428 K C -1.771 174.798 176.600 -0.053 0.000 1.016 428 K CA -0.633 55.630 56.287 -0.041 0.000 0.928 428 K CB 0.997 33.475 32.500 -0.037 0.000 1.235 428 K HN 0.608 nan 8.250 nan 0.000 0.467 429 V N 2.831 122.698 119.914 -0.079 0.000 2.630 429 V HA 0.558 4.678 4.120 0.000 0.000 0.305 429 V C -0.567 175.464 176.094 -0.106 0.000 1.046 429 V CA -0.739 61.509 62.300 -0.086 0.000 0.934 429 V CB 1.878 33.638 31.823 -0.104 0.000 1.003 429 V HN 0.687 nan 8.190 nan 0.000 0.451 430 D N 2.628 122.978 120.400 -0.083 0.000 2.502 430 D HA 0.551 5.191 4.640 0.000 0.000 0.249 430 D C -0.575 175.682 176.300 -0.070 0.000 1.092 430 D CA -0.548 53.400 54.000 -0.086 0.000 0.839 430 D CB 1.991 42.760 40.800 -0.052 0.000 1.264 430 D HN 0.304 nan 8.370 nan 0.000 0.511 431 K N 1.569 121.912 120.400 -0.095 0.000 2.572 431 K HA 0.180 4.500 4.320 0.000 0.000 0.244 431 K C -0.526 176.069 176.600 -0.008 0.000 0.965 431 K CA -0.678 55.580 56.287 -0.049 0.000 0.943 431 K CB 1.072 33.530 32.500 -0.071 0.000 1.154 431 K HN 0.155 nan 8.250 nan 0.000 0.447 432 K N 4.857 125.286 120.400 0.049 0.000 2.350 432 K HA 0.151 4.471 4.320 0.000 0.000 0.279 432 K C -0.258 176.445 176.600 0.171 0.000 1.027 432 K CA -0.334 56.022 56.287 0.115 0.000 0.969 432 K CB 0.508 33.075 32.500 0.112 0.000 0.954 432 K HN 0.430 nan 8.250 nan 0.000 0.474 433 I N 5.241 125.961 120.570 0.250 0.000 2.337 433 I HA 0.128 4.298 4.170 0.000 0.000 0.291 433 I C -0.017 176.404 176.117 0.506 0.000 1.046 433 I CA -0.517 60.959 61.300 0.294 0.000 1.324 433 I CB 0.657 38.737 38.000 0.134 0.000 1.409 433 I HN 0.306 nan 8.210 nan 0.000 0.494 434 V N 8.560 128.707 119.914 0.388 0.000 2.628 434 V HA 0.419 4.539 4.120 0.000 0.000 0.306 434 V C -2.061 174.243 176.094 0.349 0.000 1.045 434 V CA -1.765 60.733 62.300 0.330 0.000 0.905 434 V CB 2.011 33.937 31.823 0.172 0.000 0.997 434 V HN 0.587 nan 8.190 nan 0.000 0.436 435 P HA 0.167 nan 4.420 nan 0.000 0.268 435 P C -0.187 177.193 177.300 0.133 0.000 1.208 435 P CA -0.216 62.988 63.100 0.174 0.000 0.777 435 P CB 0.369 32.031 31.700 -0.063 0.000 0.875 436 R N 1.448 122.027 120.500 0.131 0.000 2.698 436 R HA 0.056 4.396 4.340 0.000 0.000 0.266 436 R C 0.293 176.624 176.300 0.053 0.000 1.026 436 R CA 0.393 56.545 56.100 0.087 0.000 1.102 436 R CB -0.006 30.341 30.300 0.078 0.000 0.978 436 R HN 0.565 nan 8.270 nan 0.000 0.436 437 D N 0.000 120.426 120.400 0.043 0.000 6.856 437 D HA 0.000 4.640 4.640 0.000 0.000 0.175 437 D CA 0.000 54.017 54.000 0.028 0.000 0.868 437 D CB 0.000 40.817 40.800 0.028 0.000 0.688 437 D HN 0.000 nan 8.370 nan 0.000 0.683