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 2ful_1_F DATA FIRST_RESID 238 DATA SEQUENCE PEFVNSELTQ LDEYGEWILE QAGEDKENLP SDVELYKKAA ELDVLNDPKI DATA SEQUENCE GCVLAQCLFD EDIVNEIAEH NAFFTKILVT PEYEKNFMGG IERFLGLEHK DATA SEQUENCE DLIPLLPKIL VQLYNNDIIS EEEIMRFGTK SSKKFVPKEV SKKVRRAAKP DATA SEQUENCE FITWLETAXX XXXXXXDEL 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 238 P HA 0.000 nan 4.420 nan 0.000 0.216 238 P C 0.000 176.899 177.300 -0.668 0.000 1.155 238 P CA 0.000 62.870 63.100 -0.383 0.000 0.800 238 P CB 0.000 31.594 31.700 -0.177 0.000 0.726 239 E N -0.065 119.791 120.200 -0.574 0.000 2.171 239 E HA 0.413 4.762 4.350 -0.000 0.000 0.271 239 E C -0.366 175.928 176.600 -0.509 0.000 0.916 239 E CA -0.266 55.830 56.400 -0.507 0.000 0.774 239 E CB 1.269 30.848 29.700 -0.203 0.000 1.128 239 E HN 0.155 nan 8.360 nan 0.000 0.403 240 F N 0.284 120.242 119.950 0.012 0.000 2.680 240 F HA 0.130 4.657 4.527 -0.000 0.000 0.290 240 F C 0.879 176.684 175.800 0.008 0.000 1.114 240 F CA -0.136 57.870 58.000 0.010 0.000 1.333 240 F CB 0.907 39.911 39.000 0.008 0.000 1.091 240 F HN 0.096 nan 8.300 nan 0.000 0.606 241 V N 1.568 121.572 119.914 0.150 0.000 2.334 241 V HA 0.213 4.332 4.120 -0.000 0.000 0.281 241 V C -0.467 175.655 176.094 0.046 0.000 1.016 241 V CA -1.098 61.259 62.300 0.095 0.000 0.832 241 V CB 0.983 32.860 31.823 0.089 0.000 0.999 241 V HN 0.093 nan 8.190 nan 0.000 0.439 242 N N 3.808 122.530 118.700 0.038 0.000 2.407 242 N HA 0.258 4.998 4.740 -0.000 0.000 0.250 242 N C -0.106 175.412 175.510 0.014 0.000 1.236 242 N CA 0.783 53.845 53.050 0.020 0.000 0.879 242 N CB 0.686 39.184 38.487 0.019 0.000 1.088 242 N HN 0.964 nan 8.380 nan 0.000 0.450 243 S N 0.978 116.683 115.700 0.007 0.000 2.615 243 S HA 0.300 4.769 4.470 -0.000 0.000 0.269 243 S C 0.423 175.023 174.600 0.001 0.000 1.161 243 S CA -0.812 57.391 58.200 0.004 0.000 0.817 243 S CB 0.867 64.069 63.200 0.005 0.000 1.131 243 S HN 0.569 nan 8.310 nan 0.000 0.467 244 E N 0.099 120.298 120.200 -0.002 0.000 2.118 244 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 244 E C 1.720 178.321 176.600 0.002 0.000 0.992 244 E CA 1.379 57.777 56.400 -0.004 0.000 0.804 244 E CB -0.264 29.431 29.700 -0.009 0.000 0.741 244 E HN 0.556 nan 8.360 nan 0.000 0.458 245 L N 0.973 122.198 121.223 0.004 0.000 2.056 245 L HA -0.168 4.171 4.340 -0.000 0.000 0.207 245 L C 2.752 179.631 176.870 0.015 0.000 1.078 245 L CA 1.819 56.666 54.840 0.011 0.000 0.749 245 L CB -0.454 41.608 42.059 0.006 0.000 0.901 245 L HN 0.256 nan 8.230 nan 0.000 0.433 246 T N -3.413 111.145 114.554 0.007 0.000 2.833 246 T HA -0.238 4.111 4.350 -0.000 0.000 0.269 246 T C 1.733 176.445 174.700 0.020 0.000 1.054 246 T CA 1.393 63.495 62.100 0.005 0.000 1.135 246 T CB -0.375 68.488 68.868 -0.008 0.000 0.869 246 T HN 0.475 nan 8.240 nan 0.000 0.466 247 Q N 0.633 120.443 119.800 0.018 0.000 2.050 247 Q HA 0.034 4.374 4.340 -0.000 0.000 0.202 247 Q C 2.501 178.535 176.000 0.057 0.000 0.980 247 Q CA 1.557 57.373 55.803 0.021 0.000 0.840 247 Q CB -0.442 28.294 28.738 -0.003 0.000 0.898 247 Q HN 0.523 nan 8.270 nan 0.000 0.424 248 L N 0.743 122.002 121.223 0.059 0.000 2.042 248 L HA -0.241 4.098 4.340 -0.000 0.000 0.210 248 L C 1.880 178.838 176.870 0.147 0.000 1.076 248 L CA 1.061 55.966 54.840 0.108 0.000 0.749 248 L CB -0.423 41.683 42.059 0.079 0.000 0.893 248 L HN 0.198 nan 8.230 nan 0.000 0.432 249 D N -0.434 120.021 120.400 0.093 0.000 2.117 249 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 249 D C 2.043 178.401 176.300 0.098 0.000 0.987 249 D CA 1.013 55.060 54.000 0.080 0.000 0.829 249 D CB -0.025 40.798 40.800 0.039 0.000 0.961 249 D HN 0.241 nan 8.370 nan 0.000 0.460 250 E N -0.263 119.997 120.200 0.100 0.000 2.058 250 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 250 E C 2.008 178.730 176.600 0.203 0.000 0.997 250 E CA 0.980 57.450 56.400 0.116 0.000 0.801 250 E CB -0.400 29.348 29.700 0.079 0.000 0.746 250 E HN 0.347 nan 8.360 nan 0.000 0.450 251 Y N 0.138 120.488 120.300 0.083 0.000 2.114 251 Y HA -0.059 4.491 4.550 -0.000 0.000 0.284 251 Y C 2.162 178.205 175.900 0.238 0.000 1.143 251 Y CA 2.151 60.336 58.100 0.143 0.000 1.135 251 Y CB -0.889 37.623 38.460 0.088 0.000 0.980 251 Y HN 0.113 nan 8.280 nan 0.000 0.499 252 G N 0.011 108.884 108.800 0.121 0.000 2.446 252 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 252 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 252 G C 1.572 176.469 174.900 -0.006 0.000 1.168 252 G CA 1.020 46.121 45.100 0.003 0.000 0.771 252 G HN 0.383 nan 8.290 nan 0.000 0.551 253 E N -0.238 119.993 120.200 0.052 0.000 2.110 253 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 253 E C 1.991 178.621 176.600 0.049 0.000 0.988 253 E CA 0.878 57.300 56.400 0.038 0.000 0.804 253 E CB -0.318 29.413 29.700 0.051 0.000 0.745 253 E HN 0.723 nan 8.360 nan 0.000 0.458 254 W N 1.690 122.940 121.300 -0.083 0.000 2.355 254 W HA -0.147 4.513 4.660 -0.000 0.000 0.309 254 W C 1.961 178.397 176.519 -0.138 0.000 1.206 254 W CA 1.380 58.672 57.345 -0.089 0.000 1.284 254 W CB -0.433 28.991 29.460 -0.060 0.000 1.145 254 W HN -0.078 nan 8.180 nan 0.000 0.502 255 I N 0.620 121.000 120.570 -0.316 0.000 2.127 255 I HA -0.383 3.787 4.170 -0.000 0.000 0.241 255 I C 2.497 178.357 176.117 -0.429 0.000 1.075 255 I CA 1.743 62.694 61.300 -0.582 0.000 1.334 255 I CB -0.929 36.830 38.000 -0.402 0.000 1.040 255 I HN 0.043 nan 8.210 nan 0.000 0.405 256 L N 0.592 121.666 121.223 -0.249 0.000 2.046 256 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 256 L C 2.704 179.471 176.870 -0.172 0.000 1.077 256 L CA 1.709 56.446 54.840 -0.171 0.000 0.747 256 L CB -0.785 41.219 42.059 -0.092 0.000 0.896 256 L HN 0.411 nan 8.230 nan 0.000 0.432 257 E N -0.485 119.607 120.200 -0.179 0.000 2.204 257 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 257 E C 1.892 178.371 176.600 -0.202 0.000 0.989 257 E CA 0.763 57.074 56.400 -0.149 0.000 0.824 257 E CB -0.090 29.553 29.700 -0.094 0.000 0.756 257 E HN 0.505 nan 8.360 nan 0.000 0.477 258 Q N 0.824 120.419 119.800 -0.342 0.000 2.089 258 Q HA 0.075 4.415 4.340 -0.000 0.000 0.195 258 Q C 2.391 178.235 176.000 -0.259 0.000 0.963 258 Q CA 1.409 57.001 55.803 -0.352 0.000 0.834 258 Q CB -0.483 27.895 28.738 -0.601 0.000 0.906 258 Q HN 0.410 nan 8.270 nan 0.000 0.452 259 A N 0.928 123.585 122.820 -0.272 0.000 1.940 259 A HA 0.149 4.468 4.320 -0.000 0.000 0.219 259 A C 1.177 178.687 177.584 -0.124 0.000 1.176 259 A CA 1.660 53.577 52.037 -0.200 0.000 0.631 259 A CB -0.873 18.007 19.000 -0.199 0.000 0.814 259 A HN 0.493 nan 8.150 nan 0.000 0.446 260 G N -1.985 106.752 108.800 -0.105 0.000 2.746 260 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.685 260 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.685 260 G C -0.006 174.869 174.900 -0.041 0.000 1.350 260 G CA 0.186 45.247 45.100 -0.066 0.000 0.837 260 G HN 0.268 nan 8.290 nan 0.000 0.564 261 E N 0.272 120.458 120.200 -0.023 0.000 2.085 261 E HA -0.017 4.332 4.350 -0.000 0.000 0.194 261 E C 1.747 178.355 176.600 0.013 0.000 0.994 261 E CA 2.168 58.567 56.400 -0.003 0.000 0.801 261 E CB -0.119 29.581 29.700 -0.001 0.000 0.743 261 E HN 0.673 nan 8.360 nan 0.000 0.453 262 D N -0.061 120.343 120.400 0.006 0.000 2.342 262 D HA 0.080 4.720 4.640 -0.000 0.000 0.221 262 D C -0.299 176.011 176.300 0.016 0.000 1.101 262 D CA -0.067 53.944 54.000 0.018 0.000 0.837 262 D CB 0.370 41.177 40.800 0.011 0.000 0.938 262 D HN -0.119 nan 8.370 nan 0.000 0.508 263 K N 0.874 121.273 120.400 -0.002 0.000 3.069 263 K HA -0.209 4.111 4.320 -0.000 0.000 0.267 263 K C 1.028 177.613 176.600 -0.025 0.000 1.082 263 K CA 0.794 57.069 56.287 -0.020 0.000 0.782 263 K CB -1.655 30.850 32.500 0.008 0.000 1.230 263 K HN 0.573 nan 8.250 nan 0.000 0.488 264 E N -0.002 120.181 120.200 -0.029 0.000 2.358 264 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 264 E C 0.357 176.929 176.600 -0.046 0.000 1.010 264 E CA 0.725 57.108 56.400 -0.029 0.000 0.856 264 E CB 0.068 29.755 29.700 -0.023 0.000 0.795 264 E HN 0.278 nan 8.360 nan 0.000 0.504 265 N N 0.914 119.573 118.700 -0.068 0.000 2.416 265 N HA 0.239 4.979 4.740 -0.000 0.000 0.267 265 N C -0.312 175.120 175.510 -0.131 0.000 1.294 265 N CA -0.191 52.806 53.050 -0.088 0.000 0.891 265 N CB 0.722 39.156 38.487 -0.089 0.000 1.238 265 N HN 0.117 nan 8.380 nan 0.000 0.508 266 L N 1.779 122.926 121.223 -0.126 0.000 2.559 266 L HA 0.061 4.401 4.340 -0.000 0.000 0.282 266 L C -1.637 175.128 176.870 -0.174 0.000 1.232 266 L CA -0.839 53.896 54.840 -0.174 0.000 0.885 266 L CB -0.034 41.952 42.059 -0.121 0.000 1.131 266 L HN -0.115 nan 8.230 nan 0.000 0.498 267 P HA -0.007 nan 4.420 nan 0.000 0.266 267 P C -0.525 176.717 177.300 -0.096 0.000 1.193 267 P CA -0.284 62.723 63.100 -0.155 0.000 0.770 267 P CB 0.460 32.047 31.700 -0.189 0.000 0.836 268 S N 1.021 116.696 115.700 -0.041 0.000 2.576 268 S HA 0.005 4.475 4.470 -0.000 0.000 0.272 268 S C 0.830 175.380 174.600 -0.085 0.000 1.352 268 S CA -0.144 58.027 58.200 -0.049 0.000 1.021 268 S CB 0.267 63.458 63.200 -0.015 0.000 0.887 268 S HN 0.350 nan 8.310 nan 0.000 0.542 269 D N 1.045 121.369 120.400 -0.126 0.000 2.149 269 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 269 D C 1.985 178.266 176.300 -0.032 0.000 0.990 269 D CA 0.943 54.798 54.000 -0.241 0.000 0.839 269 D CB -0.619 40.098 40.800 -0.137 0.000 0.948 269 D HN 0.368 nan 8.370 nan 0.000 0.460 270 V N 0.867 120.806 119.914 0.040 0.000 2.287 270 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 270 V C 2.452 178.646 176.094 0.167 0.000 1.053 270 V CA 2.025 64.392 62.300 0.111 0.000 1.027 270 V CB -0.423 31.439 31.823 0.066 0.000 0.646 270 V HN 0.254 nan 8.190 nan 0.000 0.447 271 E N -0.197 120.083 120.200 0.134 0.000 2.106 271 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 271 E C 2.233 179.010 176.600 0.294 0.000 0.984 271 E CA 1.090 57.611 56.400 0.202 0.000 0.806 271 E CB -0.121 29.710 29.700 0.219 0.000 0.750 271 E HN 0.579 nan 8.360 nan 0.000 0.458 272 L N -0.024 121.341 121.223 0.236 0.000 2.046 272 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 272 L C 2.468 179.628 176.870 0.483 0.000 1.077 272 L CA 1.418 56.448 54.840 0.317 0.000 0.747 272 L CB -0.518 41.414 42.059 -0.211 0.000 0.896 272 L HN 0.285 nan 8.230 nan 0.000 0.432 273 Y N 0.866 121.388 120.300 0.370 0.000 2.153 273 Y HA -0.220 4.330 4.550 -0.000 0.000 0.289 273 Y C 2.617 178.616 175.900 0.164 0.000 1.127 273 Y CA 1.544 59.866 58.100 0.370 0.000 1.131 273 Y CB 0.012 38.675 38.460 0.338 0.000 0.995 273 Y HN -0.042 nan 8.280 nan 0.000 0.505 274 K N -0.145 120.409 120.400 0.256 0.000 2.103 274 K HA -0.243 4.077 4.320 -0.000 0.000 0.207 274 K C 2.063 178.632 176.600 -0.052 0.000 1.048 274 K CA 1.754 58.099 56.287 0.097 0.000 0.930 274 K CB -0.160 32.409 32.500 0.114 0.000 0.716 274 K HN 0.068 nan 8.250 nan 0.000 0.444 275 K N 1.029 121.390 120.400 -0.065 0.000 2.103 275 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 275 K C 1.819 178.288 176.600 -0.218 0.000 1.052 275 K CA 1.169 57.303 56.287 -0.256 0.000 0.945 275 K CB -0.165 31.918 32.500 -0.696 0.000 0.722 275 K HN 0.123 nan 8.250 nan 0.000 0.443 276 A N 0.544 123.236 122.820 -0.214 0.000 1.933 276 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 276 A C 2.337 179.672 177.584 -0.415 0.000 1.175 276 A CA 1.890 53.585 52.037 -0.570 0.000 0.628 276 A CB -0.959 17.674 19.000 -0.612 0.000 0.814 276 A HN 0.403 nan 8.150 nan 0.000 0.444 277 A N -0.382 122.224 122.820 -0.357 0.000 1.873 277 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 277 A C 2.052 179.529 177.584 -0.177 0.000 1.186 277 A CA 1.744 53.627 52.037 -0.257 0.000 0.616 277 A CB -0.577 18.305 19.000 -0.198 0.000 0.823 277 A HN 0.649 nan 8.150 nan 0.000 0.442 278 E N -0.204 119.896 120.200 -0.166 0.000 2.077 278 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 278 E C 1.525 178.043 176.600 -0.137 0.000 0.989 278 E CA 1.041 57.360 56.400 -0.135 0.000 0.800 278 E CB -0.160 29.453 29.700 -0.146 0.000 0.746 278 E HN 0.615 nan 8.360 nan 0.000 0.452 279 L N 0.530 121.650 121.223 -0.173 0.000 2.591 279 L HA 0.023 4.363 4.340 -0.000 0.000 0.228 279 L C 0.282 177.073 176.870 -0.133 0.000 1.133 279 L CA 0.103 54.859 54.840 -0.139 0.000 0.880 279 L CB -0.014 41.974 42.059 -0.119 0.000 1.033 279 L HN 0.161 nan 8.230 nan 0.000 0.450 280 D N 0.137 120.448 120.400 -0.149 0.000 2.699 280 D HA -0.151 4.489 4.640 -0.000 0.000 0.239 280 D C 0.716 176.940 176.300 -0.126 0.000 1.136 280 D CA 0.886 54.814 54.000 -0.120 0.000 0.668 280 D CB -0.693 40.062 40.800 -0.075 0.000 1.060 280 D HN 0.233 nan 8.370 nan 0.000 0.429 281 V N -2.938 116.856 119.914 -0.200 0.000 3.477 281 V HA 0.289 4.408 4.120 -0.000 0.000 0.297 281 V C 2.312 178.311 176.094 -0.158 0.000 1.433 281 V CA 0.015 62.204 62.300 -0.185 0.000 1.052 281 V CB -0.167 31.502 31.823 -0.256 0.000 0.895 281 V HN 0.266 nan 8.190 nan 0.000 0.438 282 L N 0.895 122.011 121.223 -0.179 0.000 2.127 282 L HA -0.057 4.283 4.340 -0.000 0.000 0.211 282 L C 1.872 178.790 176.870 0.081 0.000 1.089 282 L CA 1.677 56.458 54.840 -0.100 0.000 0.757 282 L CB -0.523 41.422 42.059 -0.189 0.000 0.899 282 L HN 0.407 nan 8.230 nan 0.000 0.434 283 N N -0.686 118.042 118.700 0.047 0.000 2.370 283 N HA -0.021 4.719 4.740 -0.000 0.000 0.198 283 N C -0.187 175.382 175.510 0.097 0.000 1.156 283 N CA 0.358 53.476 53.050 0.113 0.000 0.839 283 N CB -0.175 38.339 38.487 0.045 0.000 0.989 283 N HN 0.150 nan 8.380 nan 0.000 0.468 284 D N -0.274 120.147 120.400 0.035 0.000 2.414 284 D HA 0.246 4.886 4.640 -0.000 0.000 0.232 284 D C -1.904 174.182 176.300 -0.358 0.000 1.070 284 D CA -2.250 51.690 54.000 -0.101 0.000 0.839 284 D CB 1.963 42.723 40.800 -0.067 0.000 1.079 284 D HN -0.092 nan 8.370 nan 0.000 0.521 285 P HA -0.117 nan 4.420 nan 0.000 0.220 285 P C 0.796 177.786 177.300 -0.518 0.000 1.144 285 P CA 1.085 63.409 63.100 -1.294 0.000 0.800 285 P CB 0.301 31.544 31.700 -0.763 0.000 0.772 286 K N -0.816 119.450 120.400 -0.224 0.000 2.442 286 K HA -0.041 4.279 4.320 -0.000 0.000 0.198 286 K C 1.961 178.576 176.600 0.025 0.000 1.042 286 K CA 0.475 56.741 56.287 -0.036 0.000 0.958 286 K CB -0.589 31.917 32.500 0.011 0.000 0.766 286 K HN 0.228 nan 8.250 nan 0.000 0.474 287 I N 1.075 121.651 120.570 0.010 0.000 2.315 287 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 287 I C 2.024 178.269 176.117 0.215 0.000 1.125 287 I CA 1.291 62.671 61.300 0.133 0.000 1.392 287 I CB -0.260 37.812 38.000 0.121 0.000 1.065 287 I HN 0.227 nan 8.210 nan 0.000 0.424 288 G N -0.262 108.658 108.800 0.200 0.000 2.418 288 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.217 288 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.217 288 G C 1.836 176.818 174.900 0.136 0.000 1.158 288 G CA 0.870 46.136 45.100 0.277 0.000 0.771 288 G HN 0.546 nan 8.290 nan 0.000 0.545 289 C N -0.072 119.269 119.300 0.067 0.000 2.446 289 C HA 0.044 4.504 4.460 -0.000 0.000 0.277 289 C C 3.079 178.079 174.990 0.017 0.000 1.275 289 C CA 1.069 60.081 59.018 -0.009 0.000 1.727 289 C CB -0.958 26.841 27.740 0.097 0.000 2.010 289 C HN 0.249 nan 8.230 nan 0.000 0.486 290 V N 1.160 121.131 119.914 0.096 0.000 2.295 290 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 290 V C 2.446 178.588 176.094 0.080 0.000 1.049 290 V CA 2.310 64.678 62.300 0.113 0.000 1.024 290 V CB -0.726 31.218 31.823 0.200 0.000 0.648 290 V HN 0.579 nan 8.190 nan 0.000 0.447 291 L N 0.202 121.517 121.223 0.154 0.000 2.046 291 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 291 L C 2.647 179.474 176.870 -0.071 0.000 1.077 291 L CA 1.631 56.560 54.840 0.148 0.000 0.747 291 L CB -0.748 41.579 42.059 0.448 0.000 0.896 291 L HN 0.364 nan 8.230 nan 0.000 0.432 292 A N -0.861 121.840 122.820 -0.199 0.000 2.125 292 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 292 A C 2.084 179.551 177.584 -0.194 0.000 1.156 292 A CA 1.297 53.087 52.037 -0.411 0.000 0.671 292 A CB -0.287 18.126 19.000 -0.978 0.000 0.794 292 A HN 0.543 nan 8.150 nan 0.000 0.459 293 Q N -2.273 117.475 119.800 -0.086 0.000 2.356 293 Q HA 0.096 4.436 4.340 -0.000 0.000 0.205 293 Q C 1.287 177.307 176.000 0.033 0.000 0.901 293 Q CA 0.403 56.246 55.803 0.068 0.000 0.938 293 Q CB 0.241 29.033 28.738 0.090 0.000 1.081 293 Q HN 0.718 nan 8.270 nan 0.000 0.517 294 C N -0.726 118.508 119.300 -0.110 0.000 2.964 294 C HA 0.220 4.680 4.460 -0.000 0.000 0.358 294 C C 1.962 176.792 174.990 -0.267 0.000 1.289 294 C CA -0.140 58.793 59.018 -0.143 0.000 1.856 294 C CB 0.039 27.689 27.740 -0.151 0.000 2.488 294 C HN 0.430 nan 8.230 nan 0.000 0.604 295 L N -0.364 120.531 121.223 -0.546 0.000 2.418 295 L HA 0.191 4.531 4.340 -0.000 0.000 0.218 295 L C -0.183 176.308 176.870 -0.632 0.000 1.125 295 L CA 0.974 55.350 54.840 -0.773 0.000 0.835 295 L CB -0.151 41.157 42.059 -1.251 0.000 0.953 295 L HN 0.206 nan 8.230 nan 0.000 0.454 296 F N -0.299 119.601 119.950 -0.083 0.000 2.579 296 F HA 0.434 4.960 4.527 -0.000 0.000 0.324 296 F C 0.127 175.958 175.800 0.051 0.000 1.058 296 F CA -1.784 56.140 58.000 -0.127 0.000 0.944 296 F CB 1.232 39.958 39.000 -0.457 0.000 1.245 296 F HN -0.118 nan 8.300 nan 0.000 0.477 297 D N -0.557 120.016 120.400 0.289 0.000 3.096 297 D HA 0.268 4.908 4.640 -0.000 0.000 0.277 297 D C 0.549 176.954 176.300 0.175 0.000 1.256 297 D CA -0.415 53.741 54.000 0.260 0.000 1.044 297 D CB 0.023 40.922 40.800 0.165 0.000 1.318 297 D HN 0.270 nan 8.370 nan 0.000 0.622 298 E N -0.336 119.904 120.200 0.067 0.000 2.267 298 E HA -0.059 4.291 4.350 -0.000 0.000 0.197 298 E C 0.305 176.928 176.600 0.039 0.000 0.998 298 E CA 1.220 57.639 56.400 0.031 0.000 0.830 298 E CB -0.277 29.450 29.700 0.045 0.000 0.751 298 E HN 0.339 nan 8.360 nan 0.000 0.491 299 D N -0.074 120.355 120.400 0.048 0.000 2.370 299 D HA 0.067 4.707 4.640 -0.000 0.000 0.230 299 D C 1.414 177.710 176.300 -0.006 0.000 1.143 299 D CA -0.074 53.940 54.000 0.024 0.000 0.834 299 D CB -0.100 40.721 40.800 0.034 0.000 0.944 299 D HN 0.212 nan 8.370 nan 0.000 0.504 300 I N 0.126 120.671 120.570 -0.041 0.000 2.185 300 I HA -0.327 3.843 4.170 -0.000 0.000 0.246 300 I C 1.839 177.804 176.117 -0.255 0.000 1.088 300 I CA 1.119 62.282 61.300 -0.229 0.000 1.347 300 I CB 0.277 38.050 38.000 -0.377 0.000 1.041 300 I HN -0.134 nan 8.210 nan 0.000 0.415 301 V N 1.683 121.507 119.914 -0.150 0.000 2.332 301 V HA -0.329 3.790 4.120 -0.000 0.000 0.248 301 V C 1.904 177.934 176.094 -0.106 0.000 1.055 301 V CA 2.728 64.947 62.300 -0.135 0.000 1.038 301 V CB -1.143 30.626 31.823 -0.089 0.000 0.651 301 V HN 0.571 nan 8.190 nan 0.000 0.450 302 N N -0.218 118.441 118.700 -0.068 0.000 2.250 302 N HA -0.117 4.623 4.740 -0.000 0.000 0.181 302 N C 1.763 177.264 175.510 -0.015 0.000 1.017 302 N CA 1.082 54.111 53.050 -0.036 0.000 0.866 302 N CB -0.115 38.361 38.487 -0.018 0.000 0.985 302 N HN 0.556 nan 8.380 nan 0.000 0.429 303 E N 0.557 120.756 120.200 -0.001 0.000 2.158 303 E HA 0.026 4.376 4.350 -0.000 0.000 0.191 303 E C 1.672 178.393 176.600 0.202 0.000 0.982 303 E CA 0.267 56.748 56.400 0.135 0.000 0.823 303 E CB 0.098 29.982 29.700 0.306 0.000 0.766 303 E HN 0.333 nan 8.360 nan 0.000 0.468 304 I N 0.539 121.046 120.570 -0.104 0.000 2.614 304 I HA -0.160 4.010 4.170 -0.000 0.000 0.258 304 I C 1.648 177.890 176.117 0.209 0.000 1.189 304 I CA 0.522 61.753 61.300 -0.115 0.000 1.462 304 I CB 0.178 37.902 38.000 -0.459 0.000 1.092 304 I HN 0.016 nan 8.210 nan 0.000 0.442 305 A N -0.584 122.301 122.820 0.108 0.000 2.379 305 A HA 0.136 4.456 4.320 -0.000 0.000 0.236 305 A C 1.382 179.009 177.584 0.072 0.000 1.272 305 A CA 0.008 52.105 52.037 0.100 0.000 0.886 305 A CB -0.162 18.851 19.000 0.022 0.000 0.962 305 A HN 0.277 nan 8.150 nan 0.000 0.504 306 E N 0.037 120.272 120.200 0.059 0.000 2.476 306 E HA 0.085 4.434 4.350 -0.000 0.000 0.196 306 E C -0.325 176.022 176.600 -0.422 0.000 1.029 306 E CA 0.199 56.493 56.400 -0.175 0.000 0.896 306 E CB 0.012 29.563 29.700 -0.248 0.000 1.012 306 E HN 0.706 nan 8.360 nan 0.000 0.475 307 H N -0.281 118.794 119.070 0.009 0.000 2.651 307 H HA 0.247 4.803 4.556 -0.000 0.000 0.241 307 H C 0.597 175.846 175.328 -0.132 0.000 1.225 307 H CA -0.317 55.632 56.048 -0.165 0.000 0.942 307 H CB 0.448 29.917 29.762 -0.488 0.000 1.996 307 H HN -0.014 nan 8.280 nan 0.000 0.600 308 N N 1.690 120.437 118.700 0.078 0.000 2.043 308 N HA -0.120 4.619 4.740 -0.000 0.000 0.193 308 N C 2.154 177.713 175.510 0.083 0.000 1.037 308 N CA 1.579 54.698 53.050 0.116 0.000 0.851 308 N CB -0.104 38.422 38.487 0.066 0.000 1.027 308 N HN 0.402 nan 8.380 nan 0.000 0.422 309 A N 0.567 123.414 122.820 0.046 0.000 1.902 309 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 309 A C 2.145 179.756 177.584 0.044 0.000 1.181 309 A CA 1.085 53.137 52.037 0.025 0.000 0.623 309 A CB -1.000 18.003 19.000 0.005 0.000 0.818 309 A HN 0.307 nan 8.150 nan 0.000 0.443 310 F N -0.024 119.875 119.950 -0.085 0.000 2.095 310 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 310 F C 1.819 177.625 175.800 0.010 0.000 1.104 310 F CA 1.750 59.702 58.000 -0.079 0.000 1.232 310 F CB -0.500 38.408 39.000 -0.154 0.000 0.987 310 F HN 0.210 nan 8.300 nan 0.000 0.475 311 F N 0.863 120.796 119.950 -0.028 0.000 2.234 311 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 311 F C 2.853 178.530 175.800 -0.204 0.000 1.087 311 F CA 1.523 59.401 58.000 -0.203 0.000 1.340 311 F CB -1.772 37.156 39.000 -0.120 0.000 1.031 311 F HN 0.137 nan 8.300 nan 0.000 0.500 312 T N -2.334 112.245 114.554 0.040 0.000 2.915 312 T HA -0.140 4.209 4.350 -0.000 0.000 0.269 312 T C 1.785 176.435 174.700 -0.082 0.000 1.071 312 T CA 1.053 63.135 62.100 -0.031 0.000 1.132 312 T CB -0.316 68.535 68.868 -0.027 0.000 0.878 312 T HN 0.242 nan 8.240 nan 0.000 0.479 313 K N 0.074 120.407 120.400 -0.112 0.000 2.305 313 K HA 0.246 4.566 4.320 -0.000 0.000 0.199 313 K C 1.876 178.441 176.600 -0.059 0.000 1.047 313 K CA 0.348 56.559 56.287 -0.126 0.000 0.976 313 K CB 0.101 32.445 32.500 -0.259 0.000 0.765 313 K HN 0.316 nan 8.250 nan 0.000 0.474 314 I N 0.750 121.234 120.570 -0.144 0.000 2.556 314 I HA -0.036 4.134 4.170 -0.000 0.000 0.251 314 I C 0.975 176.960 176.117 -0.221 0.000 1.105 314 I CA 0.777 61.985 61.300 -0.153 0.000 1.436 314 I CB -0.117 37.708 38.000 -0.292 0.000 1.139 314 I HN 0.048 nan 8.210 nan 0.000 0.438 315 L N 2.627 123.748 121.223 -0.171 0.000 2.466 315 L HA 0.115 4.455 4.340 -0.000 0.000 0.248 315 L C 1.404 178.106 176.870 -0.280 0.000 1.240 315 L CA -0.312 54.431 54.840 -0.161 0.000 1.180 315 L CB 0.179 42.177 42.059 -0.101 0.000 1.413 315 L HN 0.030 nan 8.230 nan 0.000 0.406 316 V N -1.782 117.753 119.914 -0.631 0.000 3.306 316 V HA 0.097 4.216 4.120 -0.000 0.000 0.264 316 V C 0.972 176.913 176.094 -0.255 0.000 1.149 316 V CA 0.834 62.869 62.300 -0.442 0.000 1.143 316 V CB -0.434 31.105 31.823 -0.474 0.000 0.767 316 V HN 0.720 nan 8.190 nan 0.000 0.476 317 T N -5.006 109.465 114.554 -0.139 0.000 2.841 317 T HA 0.570 4.920 4.350 -0.000 0.000 0.296 317 T C -2.610 172.178 174.700 0.145 0.000 1.166 317 T CA -1.221 60.921 62.100 0.071 0.000 1.007 317 T CB 1.609 70.584 68.868 0.177 0.000 1.253 317 T HN -0.049 nan 8.240 nan 0.000 0.511 318 P HA -0.011 nan 4.420 nan 0.000 0.221 318 P C 1.224 178.611 177.300 0.144 0.000 1.145 318 P CA 0.885 64.050 63.100 0.109 0.000 0.795 318 P CB 0.157 31.907 31.700 0.084 0.000 0.775 319 E N -1.221 119.084 120.200 0.175 0.000 2.152 319 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 319 E C 1.598 178.277 176.600 0.132 0.000 0.983 319 E CA 1.257 57.739 56.400 0.137 0.000 0.818 319 E CB -0.907 28.846 29.700 0.089 0.000 0.758 319 E HN 0.299 nan 8.360 nan 0.000 0.467 320 Y N 0.735 121.068 120.300 0.055 0.000 2.181 320 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 320 Y C 2.247 178.181 175.900 0.057 0.000 1.146 320 Y CA 1.541 59.674 58.100 0.056 0.000 1.164 320 Y CB -0.009 38.467 38.460 0.026 0.000 0.982 320 Y HN 0.126 nan 8.280 nan 0.000 0.515 321 E N 0.303 120.617 120.200 0.189 0.000 2.077 321 E HA -0.247 4.102 4.350 -0.000 0.000 0.193 321 E C 2.130 178.788 176.600 0.097 0.000 0.989 321 E CA 1.187 57.640 56.400 0.088 0.000 0.800 321 E CB -0.137 29.584 29.700 0.037 0.000 0.746 321 E HN 0.340 nan 8.360 nan 0.000 0.452 322 K N 0.868 121.335 120.400 0.112 0.000 2.063 322 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 322 K C 1.889 178.520 176.600 0.052 0.000 1.048 322 K CA 1.314 57.673 56.287 0.119 0.000 0.928 322 K CB 0.017 32.624 32.500 0.178 0.000 0.713 322 K HN 0.045 nan 8.250 nan 0.000 0.442 323 N N 0.016 118.772 118.700 0.093 0.000 2.188 323 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 323 N C 1.731 177.171 175.510 -0.116 0.000 1.018 323 N CA 1.047 54.116 53.050 0.032 0.000 0.858 323 N CB -0.204 38.347 38.487 0.106 0.000 0.989 323 N HN 0.181 nan 8.380 nan 0.000 0.426 324 F N 1.878 121.740 119.950 -0.146 0.000 2.095 324 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 324 F C 2.325 177.949 175.800 -0.294 0.000 1.104 324 F CA 1.238 59.125 58.000 -0.189 0.000 1.232 324 F CB -0.032 38.847 39.000 -0.200 0.000 0.987 324 F HN -0.080 nan 8.300 nan 0.000 0.475 325 M N 0.375 119.885 119.600 -0.150 0.000 2.159 325 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 325 M C 2.568 178.553 176.300 -0.525 0.000 1.063 325 M CA 1.414 56.450 55.300 -0.439 0.000 1.110 325 M CB -2.309 29.990 32.600 -0.503 0.000 1.374 325 M HN 0.308 nan 8.290 nan 0.000 0.411 326 G N -0.193 108.135 108.800 -0.788 0.000 2.422 326 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.218 326 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.218 326 G C 1.599 176.096 174.900 -0.672 0.000 1.146 326 G CA 1.052 45.258 45.100 -1.490 0.000 0.769 326 G HN 0.547 nan 8.290 nan 0.000 0.547 327 G N 1.103 109.602 108.800 -0.503 0.000 2.418 327 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.217 327 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.217 327 G C 1.661 176.438 174.900 -0.204 0.000 1.158 327 G CA 0.803 45.738 45.100 -0.275 0.000 0.771 327 G HN 0.303 nan 8.290 nan 0.000 0.545 328 I N 1.180 121.538 120.570 -0.353 0.000 2.208 328 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 328 I C 2.489 178.633 176.117 0.045 0.000 1.097 328 I CA 1.385 62.566 61.300 -0.199 0.000 1.363 328 I CB -1.024 36.775 38.000 -0.337 0.000 1.051 328 I HN 0.382 nan 8.210 nan 0.000 0.413 329 E N 1.002 121.228 120.200 0.044 0.000 2.077 329 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 329 E C 2.379 179.079 176.600 0.166 0.000 0.989 329 E CA 1.190 57.712 56.400 0.204 0.000 0.800 329 E CB 0.095 29.966 29.700 0.286 0.000 0.746 329 E HN 0.405 nan 8.360 nan 0.000 0.452 330 R N -0.552 120.028 120.500 0.133 0.000 2.075 330 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 330 R C 2.318 178.714 176.300 0.160 0.000 1.126 330 R CA 1.268 57.451 56.100 0.139 0.000 0.963 330 R CB -0.462 29.919 30.300 0.134 0.000 0.858 330 R HN 0.224 nan 8.270 nan 0.000 0.435 331 F N 1.673 121.654 119.950 0.052 0.000 2.065 331 F HA -0.240 4.287 4.527 0.000 0.000 0.298 331 F C 1.867 177.770 175.800 0.173 0.000 1.112 331 F CA 1.645 59.718 58.000 0.123 0.000 1.212 331 F CB -0.173 38.874 39.000 0.079 0.000 0.975 331 F HN -0.098 nan 8.300 nan 0.000 0.476 332 L N -0.622 120.753 121.223 0.253 0.000 2.044 332 L HA -0.036 4.304 4.340 -0.000 0.000 0.205 332 L C 2.777 179.683 176.870 0.060 0.000 1.075 332 L CA 1.286 56.213 54.840 0.145 0.000 0.747 332 L CB -1.466 40.716 42.059 0.203 0.000 0.903 332 L HN 0.312 nan 8.230 nan 0.000 0.435 333 G N -0.350 108.498 108.800 0.079 0.000 2.430 333 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.216 333 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.216 333 G C 1.553 176.459 174.900 0.009 0.000 1.146 333 G CA 0.333 45.462 45.100 0.049 0.000 0.793 333 G HN 0.199 nan 8.290 nan 0.000 0.537 334 L N -1.077 120.143 121.223 -0.004 0.000 2.388 334 L HA 0.317 4.657 4.340 -0.000 0.000 0.209 334 L C 2.420 179.218 176.870 -0.120 0.000 1.061 334 L CA 0.623 55.441 54.840 -0.037 0.000 0.834 334 L CB 0.041 42.097 42.059 -0.006 0.000 1.029 334 L HN 0.167 nan 8.230 nan 0.000 0.473 335 E N -1.073 119.006 120.200 -0.202 0.000 2.372 335 E HA 0.035 4.385 4.350 -0.000 0.000 0.201 335 E C 0.153 176.282 176.600 -0.785 0.000 0.938 335 E CA 0.119 56.246 56.400 -0.456 0.000 0.944 335 E CB 0.710 30.129 29.700 -0.468 0.000 0.937 335 E HN 0.424 nan 8.360 nan 0.000 0.495 336 H N 0.022 118.901 119.070 -0.318 0.000 2.597 336 H HA 0.217 4.773 4.556 -0.000 0.000 0.225 336 H C 0.179 175.422 175.328 -0.142 0.000 1.422 336 H CA -0.171 55.709 56.048 -0.281 0.000 1.335 336 H CB 0.744 30.211 29.762 -0.492 0.000 1.783 336 H HN -0.015 nan 8.280 nan 0.000 0.513 337 K N 0.632 121.010 120.400 -0.038 0.000 2.152 337 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 337 K C 1.424 178.034 176.600 0.016 0.000 1.048 337 K CA 1.748 58.032 56.287 -0.004 0.000 0.933 337 K CB 0.221 32.710 32.500 -0.019 0.000 0.721 337 K HN 0.427 nan 8.250 nan 0.000 0.447 338 D N 0.548 120.957 120.400 0.016 0.000 2.348 338 D HA -0.150 4.490 4.640 -0.000 0.000 0.216 338 D C 1.319 177.643 176.300 0.040 0.000 0.970 338 D CA 0.786 54.801 54.000 0.025 0.000 0.889 338 D CB -0.166 40.646 40.800 0.020 0.000 0.912 338 D HN 0.239 nan 8.370 nan 0.000 0.524 339 L N -0.116 121.141 121.223 0.058 0.000 2.607 339 L HA 0.267 4.607 4.340 -0.000 0.000 0.228 339 L C 2.162 179.075 176.870 0.072 0.000 1.123 339 L CA -0.221 54.659 54.840 0.066 0.000 0.890 339 L CB 0.027 42.136 42.059 0.083 0.000 1.103 339 L HN -0.118 nan 8.230 nan 0.000 0.468 340 I N 1.282 121.891 120.570 0.065 0.000 2.194 340 I HA -0.226 3.944 4.170 -0.000 0.000 0.246 340 I C -0.336 175.814 176.117 0.055 0.000 1.093 340 I CA 1.559 62.900 61.300 0.068 0.000 1.355 340 I CB -1.125 36.910 38.000 0.057 0.000 1.046 340 I HN 0.242 nan 8.210 nan 0.000 0.413 341 P HA -0.137 nan 4.420 nan 0.000 0.223 341 P C 1.434 178.746 177.300 0.020 0.000 1.144 341 P CA 1.230 64.347 63.100 0.029 0.000 0.783 341 P CB -0.070 31.643 31.700 0.021 0.000 0.771 342 L N -2.027 119.209 121.223 0.021 0.000 2.599 342 L HA 0.005 4.345 4.340 -0.000 0.000 0.230 342 L C 2.019 178.880 176.870 -0.015 0.000 1.141 342 L CA -0.002 54.837 54.840 -0.001 0.000 0.877 342 L CB -0.648 41.411 42.059 0.000 0.000 1.009 342 L HN 0.020 nan 8.230 nan 0.000 0.447 343 L N 1.661 122.894 121.223 0.016 0.000 1.989 343 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 343 L C -0.414 176.436 176.870 -0.033 0.000 1.071 343 L CA 2.194 57.046 54.840 0.020 0.000 0.749 343 L CB -1.411 40.706 42.059 0.095 0.000 0.890 343 L HN 0.087 nan 8.230 nan 0.000 0.431 344 P HA -0.211 nan 4.420 nan 0.000 0.216 344 P C 1.465 178.625 177.300 -0.233 0.000 1.153 344 P CA 1.534 64.582 63.100 -0.087 0.000 0.858 344 P CB -0.036 31.658 31.700 -0.009 0.000 0.789 345 K N 0.058 120.361 120.400 -0.161 0.000 2.097 345 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 345 K C 2.031 178.504 176.600 -0.211 0.000 1.050 345 K CA 1.182 57.359 56.287 -0.183 0.000 0.938 345 K CB -1.228 31.203 32.500 -0.116 0.000 0.718 345 K HN 0.050 nan 8.250 nan 0.000 0.442 346 I N 0.355 120.816 120.570 -0.181 0.000 2.208 346 I HA -0.301 3.868 4.170 -0.000 0.000 0.245 346 I C 1.998 177.973 176.117 -0.235 0.000 1.097 346 I CA 1.159 62.344 61.300 -0.191 0.000 1.363 346 I CB -0.215 37.688 38.000 -0.162 0.000 1.051 346 I HN 0.117 nan 8.210 nan 0.000 0.413 347 L N -0.332 120.706 121.223 -0.309 0.000 2.093 347 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 347 L C 2.596 179.072 176.870 -0.657 0.000 1.085 347 L CA 0.858 55.438 54.840 -0.434 0.000 0.755 347 L CB -0.642 41.132 42.059 -0.475 0.000 0.904 347 L HN 0.084 nan 8.230 nan 0.000 0.435 348 V N -0.454 118.976 119.914 -0.807 0.000 2.287 348 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 348 V C 2.628 178.606 176.094 -0.192 0.000 1.053 348 V CA 1.666 63.625 62.300 -0.568 0.000 1.027 348 V CB -0.549 31.020 31.823 -0.424 0.000 0.646 348 V HN 0.495 nan 8.190 nan 0.000 0.447 349 Q N -0.542 119.150 119.800 -0.181 0.000 2.084 349 Q HA -0.120 4.219 4.340 -0.000 0.000 0.202 349 Q C 2.315 178.275 176.000 -0.066 0.000 0.978 349 Q CA 1.548 57.291 55.803 -0.100 0.000 0.844 349 Q CB -0.351 28.319 28.738 -0.113 0.000 0.898 349 Q HN 0.568 nan 8.270 nan 0.000 0.426 350 L N -0.584 120.586 121.223 -0.090 0.000 2.093 350 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 350 L C 2.435 179.307 176.870 0.002 0.000 1.085 350 L CA 1.214 56.010 54.840 -0.074 0.000 0.755 350 L CB -0.596 41.402 42.059 -0.102 0.000 0.904 350 L HN 0.183 nan 8.230 nan 0.000 0.435 351 Y N 1.143 121.403 120.300 -0.066 0.000 2.133 351 Y HA -0.250 4.300 4.550 -0.000 0.000 0.287 351 Y C 2.250 178.178 175.900 0.047 0.000 1.134 351 Y CA 2.040 60.172 58.100 0.053 0.000 1.133 351 Y CB -0.400 38.185 38.460 0.207 0.000 0.987 351 Y HN 0.174 nan 8.280 nan 0.000 0.502 352 N N -0.166 118.554 118.700 0.032 0.000 2.309 352 N HA -0.157 4.583 4.740 -0.000 0.000 0.182 352 N C 0.869 176.323 175.510 -0.093 0.000 1.018 352 N CA 0.923 53.933 53.050 -0.067 0.000 0.876 352 N CB -0.091 38.415 38.487 0.031 0.000 0.972 352 N HN 0.393 nan 8.380 nan 0.000 0.434 353 N N 0.877 119.540 118.700 -0.061 0.000 2.322 353 N HA -0.022 4.718 4.740 -0.000 0.000 0.194 353 N C -0.736 174.739 175.510 -0.057 0.000 1.126 353 N CA 0.475 53.500 53.050 -0.042 0.000 0.845 353 N CB 0.416 38.901 38.487 -0.003 0.000 0.976 353 N HN 0.127 nan 8.380 nan 0.000 0.475 354 D N 0.248 120.587 120.400 -0.101 0.000 2.945 354 D HA -0.197 4.443 4.640 -0.000 0.000 0.225 354 D C 1.104 177.353 176.300 -0.084 0.000 1.158 354 D CA 0.409 54.349 54.000 -0.099 0.000 0.805 354 D CB -1.310 39.438 40.800 -0.086 0.000 1.098 354 D HN 0.417 nan 8.370 nan 0.000 0.426 355 I N -0.300 120.208 120.570 -0.102 0.000 2.277 355 I HA -0.107 4.063 4.170 -0.000 0.000 0.243 355 I C 1.199 177.171 176.117 -0.242 0.000 1.094 355 I CA 0.933 62.120 61.300 -0.188 0.000 1.393 355 I CB 0.115 37.955 38.000 -0.267 0.000 1.078 355 I HN 0.029 nan 8.210 nan 0.000 0.417 356 I N 0.665 121.133 120.570 -0.168 0.000 2.465 356 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 356 I C 0.360 176.484 176.117 0.012 0.000 1.014 356 I CA -0.571 60.669 61.300 -0.100 0.000 1.093 356 I CB 1.519 39.460 38.000 -0.097 0.000 1.267 356 I HN 0.086 nan 8.210 nan 0.000 0.431 357 S N 3.777 119.496 115.700 0.032 0.000 2.584 357 S HA 0.061 4.531 4.470 -0.000 0.000 0.270 357 S C 1.135 175.837 174.600 0.169 0.000 1.346 357 S CA -0.192 58.057 58.200 0.081 0.000 1.018 357 S CB 1.245 64.482 63.200 0.061 0.000 0.899 357 S HN 0.752 nan 8.310 nan 0.000 0.542 358 E N 0.969 121.306 120.200 0.229 0.000 2.118 358 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 358 E C 1.423 178.129 176.600 0.176 0.000 0.992 358 E CA 1.675 58.243 56.400 0.280 0.000 0.804 358 E CB -0.212 29.662 29.700 0.290 0.000 0.741 358 E HN 0.813 nan 8.360 nan 0.000 0.458 359 E N 0.534 120.812 120.200 0.129 0.000 2.077 359 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 359 E C 2.027 178.698 176.600 0.118 0.000 0.989 359 E CA 1.343 57.804 56.400 0.103 0.000 0.800 359 E CB -0.007 29.741 29.700 0.080 0.000 0.746 359 E HN 0.262 nan 8.360 nan 0.000 0.452 360 E N 0.002 120.274 120.200 0.121 0.000 2.158 360 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 360 E C 2.175 178.879 176.600 0.172 0.000 0.982 360 E CA 0.458 56.936 56.400 0.131 0.000 0.823 360 E CB -0.040 29.719 29.700 0.098 0.000 0.766 360 E HN 0.357 nan 8.360 nan 0.000 0.468 361 I N 0.643 121.323 120.570 0.183 0.000 2.252 361 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 361 I C 2.388 178.665 176.117 0.268 0.000 1.102 361 I CA 0.786 62.230 61.300 0.241 0.000 1.385 361 I CB -0.220 37.963 38.000 0.304 0.000 1.064 361 I HN 0.092 nan 8.210 nan 0.000 0.414 362 M N 0.236 119.953 119.600 0.195 0.000 2.117 362 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 362 M C 2.418 178.806 176.300 0.145 0.000 1.065 362 M CA 1.760 57.147 55.300 0.144 0.000 1.114 362 M CB -1.170 31.485 32.600 0.092 0.000 1.361 362 M HN 0.211 nan 8.290 nan 0.000 0.408 363 R N -1.090 119.505 120.500 0.158 0.000 2.073 363 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 363 R C 2.187 178.597 176.300 0.184 0.000 1.134 363 R CA 1.500 57.689 56.100 0.148 0.000 0.952 363 R CB -0.801 29.587 30.300 0.146 0.000 0.850 363 R HN 0.264 nan 8.270 nan 0.000 0.433 364 F N 0.963 120.963 119.950 0.083 0.000 2.126 364 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 364 F C 2.040 177.887 175.800 0.077 0.000 1.096 364 F CA 1.847 59.895 58.000 0.080 0.000 1.255 364 F CB -0.366 38.680 39.000 0.076 0.000 0.997 364 F HN 0.012 nan 8.300 nan 0.000 0.479 365 G N -2.013 106.886 108.800 0.164 0.000 3.042 365 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.212 365 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.212 365 G C 1.060 175.969 174.900 0.014 0.000 1.166 365 G CA 0.789 45.928 45.100 0.065 0.000 0.767 365 G HN 0.439 nan 8.290 nan 0.000 0.546 366 T N -2.987 111.578 114.554 0.018 0.000 3.040 366 T HA 0.426 4.776 4.350 -0.000 0.000 0.266 366 T C 0.443 175.139 174.700 -0.006 0.000 1.005 366 T CA -0.323 61.782 62.100 0.010 0.000 0.906 366 T CB 0.576 69.460 68.868 0.027 0.000 1.082 366 T HN 0.124 nan 8.240 nan 0.000 0.531 367 K N 1.307 121.690 120.400 -0.029 0.000 2.477 367 K HA 0.658 4.977 4.320 -0.000 0.000 0.255 367 K C -0.876 175.680 176.600 -0.072 0.000 0.952 367 K CA -0.813 55.458 56.287 -0.027 0.000 0.826 367 K CB 2.349 34.853 32.500 0.008 0.000 1.331 367 K HN 0.220 nan 8.250 nan 0.000 0.437 368 S N -0.391 115.280 115.700 -0.050 0.000 2.681 368 S HA 0.695 5.165 4.470 -0.000 0.000 0.299 368 S C -0.579 174.014 174.600 -0.013 0.000 1.113 368 S CA -0.713 57.453 58.200 -0.057 0.000 1.013 368 S CB 1.829 65.002 63.200 -0.045 0.000 1.076 368 S HN 0.464 nan 8.310 nan 0.000 0.534 369 S N -0.312 115.394 115.700 0.010 0.000 2.541 369 S HA 0.442 4.911 4.470 -0.000 0.000 0.271 369 S C -0.285 174.340 174.600 0.041 0.000 1.133 369 S CA -0.850 57.375 58.200 0.042 0.000 0.876 369 S CB 1.253 64.516 63.200 0.106 0.000 1.105 369 S HN 0.941 nan 8.310 nan 0.000 0.470 370 K N 2.502 122.908 120.400 0.010 0.000 2.410 370 K HA 0.320 4.640 4.320 -0.000 0.000 0.200 370 K C 1.307 177.879 176.600 -0.048 0.000 1.023 370 K CA -0.249 56.037 56.287 -0.002 0.000 1.149 370 K CB 0.121 32.614 32.500 -0.012 0.000 0.859 370 K HN 0.456 nan 8.250 nan 0.000 0.514 371 K N 0.658 120.994 120.400 -0.107 0.000 2.097 371 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 371 K C 0.607 176.913 176.600 -0.490 0.000 1.050 371 K CA 1.437 57.504 56.287 -0.367 0.000 0.938 371 K CB 0.017 32.164 32.500 -0.588 0.000 0.718 371 K HN 0.217 nan 8.250 nan 0.000 0.442 372 F N -0.374 119.603 119.950 0.046 0.000 2.592 372 F HA 0.122 4.648 4.527 -0.000 0.000 0.280 372 F C 0.653 176.480 175.800 0.045 0.000 1.083 372 F CA -0.442 57.590 58.000 0.052 0.000 1.365 372 F CB 0.634 39.682 39.000 0.080 0.000 1.100 372 F HN -0.184 nan 8.300 nan 0.000 0.633 373 V N -3.650 116.393 119.914 0.215 0.000 3.160 373 V HA 0.668 4.788 4.120 -0.000 0.000 0.310 373 V C -2.903 173.234 176.094 0.072 0.000 1.181 373 V CA -3.052 59.323 62.300 0.124 0.000 1.047 373 V CB 1.501 33.399 31.823 0.125 0.000 1.068 373 V HN -0.286 nan 8.190 nan 0.000 0.441 374 P HA 0.206 nan 4.420 nan 0.000 0.268 374 P C 0.324 177.638 177.300 0.024 0.000 1.208 374 P CA -0.056 63.059 63.100 0.025 0.000 0.777 374 P CB 0.600 32.310 31.700 0.016 0.000 0.875 375 K N 3.131 123.539 120.400 0.013 0.000 2.074 375 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 375 K C 1.714 178.316 176.600 0.004 0.000 1.048 375 K CA 2.332 58.624 56.287 0.008 0.000 0.926 375 K CB -0.365 32.136 32.500 0.001 0.000 0.713 375 K HN 0.603 nan 8.250 nan 0.000 0.444 376 E N -0.585 119.618 120.200 0.004 0.000 2.150 376 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 376 E C 1.726 178.329 176.600 0.005 0.000 0.985 376 E CA 1.339 57.740 56.400 0.002 0.000 0.814 376 E CB -0.294 29.407 29.700 0.002 0.000 0.752 376 E HN 0.091 nan 8.360 nan 0.000 0.466 377 V N 1.069 120.990 119.914 0.013 0.000 2.358 377 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 377 V C 2.606 178.712 176.094 0.020 0.000 1.047 377 V CA 1.765 64.076 62.300 0.020 0.000 1.035 377 V CB -0.566 31.276 31.823 0.031 0.000 0.658 377 V HN 0.407 nan 8.190 nan 0.000 0.452 378 S N -0.452 115.260 115.700 0.019 0.000 2.365 378 S HA -0.283 4.187 4.470 -0.000 0.000 0.225 378 S C 2.094 176.665 174.600 -0.048 0.000 1.039 378 S CA 2.009 60.205 58.200 -0.005 0.000 1.033 378 S CB -0.236 62.966 63.200 0.003 0.000 0.887 378 S HN 0.609 nan 8.310 nan 0.000 0.447 379 K N 0.651 121.032 120.400 -0.032 0.000 2.063 379 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 379 K C 2.376 178.960 176.600 -0.028 0.000 1.048 379 K CA 1.544 57.809 56.287 -0.036 0.000 0.928 379 K CB -0.202 32.286 32.500 -0.020 0.000 0.713 379 K HN 0.354 nan 8.250 nan 0.000 0.442 380 K N 0.932 121.326 120.400 -0.010 0.000 2.057 380 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 380 K C 1.963 178.569 176.600 0.010 0.000 1.050 380 K CA 1.140 57.428 56.287 0.002 0.000 0.935 380 K CB 0.089 32.594 32.500 0.009 0.000 0.715 380 K HN -0.078 nan 8.250 nan 0.000 0.439 381 V N 1.382 121.304 119.914 0.014 0.000 2.270 381 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 381 V C 2.308 178.411 176.094 0.014 0.000 1.043 381 V CA 1.895 64.221 62.300 0.043 0.000 1.014 381 V CB -0.489 31.386 31.823 0.087 0.000 0.645 381 V HN 0.334 nan 8.190 nan 0.000 0.447 382 R N 0.285 120.727 120.500 -0.097 0.000 2.189 382 R HA -0.130 4.210 4.340 -0.000 0.000 0.218 382 R C 2.387 178.648 176.300 -0.066 0.000 1.074 382 R CA 1.182 57.164 56.100 -0.197 0.000 0.991 382 R CB -0.358 29.689 30.300 -0.423 0.000 0.883 382 R HN 0.613 nan 8.270 nan 0.000 0.457 383 R N 1.083 121.563 120.500 -0.032 0.000 2.127 383 R HA -0.051 4.289 4.340 -0.000 0.000 0.238 383 R C 1.871 178.188 176.300 0.029 0.000 1.134 383 R CA 1.785 57.885 56.100 -0.001 0.000 0.975 383 R CB -0.733 29.567 30.300 -0.000 0.000 0.865 383 R HN 0.093 nan 8.270 nan 0.000 0.447 384 A N 0.721 123.566 122.820 0.042 0.000 2.067 384 A HA 0.149 4.469 4.320 -0.000 0.000 0.219 384 A C 2.357 179.992 177.584 0.086 0.000 1.158 384 A CA 1.250 53.323 52.037 0.059 0.000 0.661 384 A CB -0.732 18.306 19.000 0.063 0.000 0.801 384 A HN 0.570 nan 8.150 nan 0.000 0.452 385 A N -0.265 122.621 122.820 0.111 0.000 2.119 385 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 385 A C 1.941 179.623 177.584 0.163 0.000 1.153 385 A CA 1.499 53.637 52.037 0.168 0.000 0.692 385 A CB -0.388 18.753 19.000 0.234 0.000 0.799 385 A HN 0.558 nan 8.150 nan 0.000 0.458 386 K N 0.249 120.713 120.400 0.106 0.000 2.089 386 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 386 K C -0.983 175.680 176.600 0.106 0.000 1.048 386 K CA 2.005 58.346 56.287 0.089 0.000 0.926 386 K CB -0.820 31.713 32.500 0.055 0.000 0.714 386 K HN 0.336 nan 8.250 nan 0.000 0.448 387 P HA -0.161 nan 4.420 nan 0.000 0.216 387 P C 0.994 178.403 177.300 0.183 0.000 1.150 387 P CA 1.078 64.252 63.100 0.124 0.000 0.837 387 P CB -0.051 31.712 31.700 0.106 0.000 0.786 388 F N -0.072 119.910 119.950 0.055 0.000 2.206 388 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 388 F C 1.954 177.837 175.800 0.139 0.000 1.090 388 F CA 1.001 59.041 58.000 0.067 0.000 1.323 388 F CB -0.542 38.455 39.000 -0.005 0.000 1.028 388 F HN -0.267 nan 8.300 nan 0.000 0.492 389 I N 0.070 120.698 120.570 0.098 0.000 2.179 389 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 389 I C 2.292 178.383 176.117 -0.043 0.000 1.088 389 I CA 1.695 62.999 61.300 0.008 0.000 1.357 389 I CB -1.969 36.074 38.000 0.071 0.000 1.051 389 I HN 0.119 nan 8.210 nan 0.000 0.409 390 T N -0.216 114.344 114.554 0.010 0.000 2.720 390 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 390 T C 1.569 176.253 174.700 -0.027 0.000 1.037 390 T CA 1.620 63.719 62.100 -0.002 0.000 1.144 390 T CB -0.496 68.391 68.868 0.032 0.000 0.864 390 T HN 0.520 nan 8.240 nan 0.000 0.444 391 W N 1.639 122.814 121.300 -0.208 0.000 2.355 391 W HA -0.043 4.617 4.660 -0.000 0.000 0.309 391 W C 1.762 178.077 176.519 -0.341 0.000 1.206 391 W CA 0.850 58.038 57.345 -0.261 0.000 1.284 391 W CB -0.520 28.762 29.460 -0.297 0.000 1.145 391 W HN 0.149 nan 8.180 nan 0.000 0.502 392 L N 0.380 121.391 121.223 -0.352 0.000 2.131 392 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 392 L C 2.187 178.835 176.870 -0.371 0.000 1.092 392 L CA 1.720 56.278 54.840 -0.469 0.000 0.759 392 L CB -0.716 41.133 42.059 -0.350 0.000 0.903 392 L HN 0.065 nan 8.230 nan 0.000 0.435 393 E N -1.141 118.905 120.200 -0.256 0.000 2.358 393 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 393 E C 1.854 178.330 176.600 -0.207 0.000 1.010 393 E CA 1.117 57.407 56.400 -0.183 0.000 0.856 393 E CB 0.146 29.780 29.700 -0.110 0.000 0.795 393 E HN 0.472 nan 8.360 nan 0.000 0.504 394 T N 0.110 114.491 114.554 -0.289 0.000 2.939 394 T HA 0.254 4.604 4.350 -0.000 0.000 0.254 394 T C 0.579 175.080 174.700 -0.332 0.000 1.041 394 T CA 0.727 62.666 62.100 -0.268 0.000 1.142 394 T CB 0.399 69.117 68.868 -0.250 0.000 0.874 394 T HN 0.184 nan 8.240 nan 0.000 0.452 405 E N 0.707 120.913 120.200 0.010 0.000 2.413 405 E HA 0.547 4.897 4.350 -0.000 0.000 0.263 405 E C 0.480 177.085 176.600 0.009 0.000 1.015 405 E CA -0.140 56.266 56.400 0.010 0.000 0.916 405 E CB 1.080 30.785 29.700 0.008 0.000 0.947 405 E HN 1.302 nan 8.360 nan 0.000 0.440 406 L N 0.000 121.228 121.223 0.009 0.000 2.949 406 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 406 L CA 0.000 54.845 54.840 0.008 0.000 0.813 406 L CB 0.000 42.064 42.059 0.008 0.000 0.961 406 L HN 0.000 nan 8.230 nan 0.000 0.502