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 2qtu_1_A DATA FIRST_RESID 261 DATA SEQUENCE DALSPEQLVL TLLEAEPPHV LISRPXXXXX XASMMMSLTK LADKELVHMI DATA SEQUENCE SWAKKIPGFV ELSLFDQVRL LESCWMEVLM MGLMWRSIDH PGKLIFAPDL DATA SEQUENCE VLDRDEGKCV EGILEIFDML LATTSRFREL KLQHKEYLCV KAMILLNSSM DATA SEQUENCE YPLVXXXXXX XSSRKLAHLL NAVTDALVWV IAKSGISSQQ QSMRLANLLM DATA SEQUENCE LLSHVRHASN KGMEHLLNMK XXXXXXVYDL LLEMLNAH 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 261 D HA 0.000 nan 4.640 nan 0.000 0.175 261 D C 0.000 176.259 176.300 -0.069 0.000 2.045 261 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 261 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 262 A N 0.072 122.858 122.820 -0.057 0.000 2.178 262 A HA 0.363 4.682 4.320 -0.000 0.000 0.218 262 A C 1.946 179.493 177.584 -0.063 0.000 1.157 262 A CA 1.296 53.300 52.037 -0.056 0.000 0.689 262 A CB -0.524 18.451 19.000 -0.042 0.000 0.787 262 A HN 0.641 nan 8.150 nan 0.000 0.465 263 L N -0.090 121.094 121.223 -0.065 0.000 2.667 263 L HA 0.106 4.446 4.340 -0.000 0.000 0.232 263 L C 1.143 177.957 176.870 -0.094 0.000 1.138 263 L CA -0.026 54.774 54.840 -0.065 0.000 0.921 263 L CB 0.143 42.175 42.059 -0.045 0.000 1.180 263 L HN 0.404 nan 8.230 nan 0.000 0.487 264 S N 0.424 116.051 115.700 -0.122 0.000 2.549 264 S HA 0.151 4.621 4.470 -0.000 0.000 0.279 264 S C -1.366 173.072 174.600 -0.270 0.000 1.321 264 S CA -1.061 57.029 58.200 -0.183 0.000 1.054 264 S CB 1.185 64.278 63.200 -0.178 0.000 0.899 264 S HN -0.081 nan 8.310 nan 0.000 0.497 265 P HA -0.186 nan 4.420 nan 0.000 0.216 265 P C 1.281 178.158 177.300 -0.705 0.000 1.167 265 P CA 1.654 64.413 63.100 -0.568 0.000 0.914 265 P CB 0.036 31.149 31.700 -0.978 0.000 0.793 266 E N -1.012 118.606 120.200 -0.971 0.000 2.077 266 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 266 E C 2.198 178.676 176.600 -0.204 0.000 0.989 266 E CA 1.080 57.140 56.400 -0.567 0.000 0.800 266 E CB -0.236 29.226 29.700 -0.396 0.000 0.746 266 E HN 0.068 nan 8.360 nan 0.000 0.452 267 Q N 0.304 119.984 119.800 -0.200 0.000 2.083 267 Q HA -0.138 4.202 4.340 -0.000 0.000 0.198 267 Q C 2.029 177.981 176.000 -0.080 0.000 0.969 267 Q CA 1.108 56.846 55.803 -0.109 0.000 0.838 267 Q CB -0.353 28.321 28.738 -0.105 0.000 0.900 267 Q HN 0.342 nan 8.270 nan 0.000 0.436 268 L N -0.358 120.806 121.223 -0.099 0.000 2.083 268 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 268 L C 2.010 178.863 176.870 -0.027 0.000 1.083 268 L CA 1.511 56.312 54.840 -0.064 0.000 0.752 268 L CB -0.655 41.363 42.059 -0.069 0.000 0.899 268 L HN 0.195 nan 8.230 nan 0.000 0.433 269 V N -0.614 119.300 119.914 -0.001 0.000 2.379 269 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 269 V C 2.534 178.647 176.094 0.031 0.000 1.044 269 V CA 1.748 64.076 62.300 0.048 0.000 1.036 269 V CB -0.440 31.471 31.823 0.146 0.000 0.664 269 V HN 0.409 nan 8.190 nan 0.000 0.453 270 L N -0.316 120.919 121.223 0.020 0.000 2.083 270 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 270 L C 2.585 179.456 176.870 0.002 0.000 1.083 270 L CA 1.775 56.623 54.840 0.012 0.000 0.752 270 L CB -0.901 41.162 42.059 0.006 0.000 0.899 270 L HN 0.361 nan 8.230 nan 0.000 0.433 271 T N 0.117 114.665 114.554 -0.010 0.000 2.777 271 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 271 T C 1.970 176.666 174.700 -0.006 0.000 1.040 271 T CA 1.051 63.142 62.100 -0.015 0.000 1.141 271 T CB -0.152 68.696 68.868 -0.033 0.000 0.868 271 T HN 0.192 nan 8.240 nan 0.000 0.444 272 L N 0.534 121.756 121.223 -0.002 0.000 2.141 272 L HA -0.027 4.313 4.340 -0.000 0.000 0.209 272 L C 2.390 179.300 176.870 0.067 0.000 1.094 272 L CA 0.539 55.395 54.840 0.026 0.000 0.763 272 L CB -0.520 41.549 42.059 0.018 0.000 0.908 272 L HN 0.232 nan 8.230 nan 0.000 0.437 273 L N -0.052 121.196 121.223 0.042 0.000 1.989 273 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 273 L C 2.532 179.435 176.870 0.055 0.000 1.071 273 L CA 1.908 56.775 54.840 0.045 0.000 0.749 273 L CB -0.655 41.410 42.059 0.009 0.000 0.890 273 L HN 0.176 nan 8.230 nan 0.000 0.431 274 E N 0.108 120.332 120.200 0.039 0.000 2.204 274 E HA -0.136 4.213 4.350 -0.000 0.000 0.195 274 E C 2.008 178.646 176.600 0.063 0.000 0.990 274 E CA 1.167 57.590 56.400 0.039 0.000 0.821 274 E CB -0.411 29.303 29.700 0.024 0.000 0.750 274 E HN 0.665 nan 8.360 nan 0.000 0.477 275 A N 1.277 124.150 122.820 0.089 0.000 2.235 275 A HA -0.053 4.267 4.320 -0.000 0.000 0.208 275 A C 0.806 178.553 177.584 0.271 0.000 1.172 275 A CA 0.072 52.197 52.037 0.147 0.000 0.786 275 A CB -0.042 19.014 19.000 0.093 0.000 0.804 275 A HN -0.062 nan 8.150 nan 0.000 0.479 276 E N 1.387 121.690 120.200 0.172 0.000 2.415 276 E HA 0.153 4.503 4.350 -0.000 0.000 0.263 276 E C -2.299 174.326 176.600 0.041 0.000 0.995 276 E CA -1.414 55.045 56.400 0.100 0.000 0.915 276 E CB 0.127 29.870 29.700 0.071 0.000 0.951 276 E HN 0.228 nan 8.360 nan 0.000 0.449 277 P HA 0.083 nan 4.420 nan 0.000 0.269 277 P C -2.159 175.038 177.300 -0.172 0.000 1.209 277 P CA -0.751 62.302 63.100 -0.079 0.000 0.776 277 P CB -0.126 31.512 31.700 -0.104 0.000 0.876 278 P HA 0.134 nan 4.420 nan 0.000 0.275 278 P C -0.475 176.670 177.300 -0.258 0.000 1.266 278 P CA -0.218 62.730 63.100 -0.253 0.000 0.793 278 P CB 0.436 31.988 31.700 -0.246 0.000 1.074 279 H N -1.396 117.617 119.070 -0.094 0.000 2.928 279 H HA 0.213 4.769 4.556 -0.000 0.000 0.338 279 H C -0.207 175.075 175.328 -0.077 0.000 1.047 279 H CA -0.094 55.916 56.048 -0.063 0.000 1.435 279 H CB 0.292 30.036 29.762 -0.031 0.000 1.428 279 H HN -0.014 nan 8.280 nan 0.000 0.590 280 V N 6.017 125.990 119.914 0.098 0.000 2.357 280 V HA 0.155 4.275 4.120 -0.000 0.000 0.284 280 V C -0.136 176.009 176.094 0.086 0.000 1.018 280 V CA -0.608 61.739 62.300 0.078 0.000 0.841 280 V CB 0.992 32.871 31.823 0.093 0.000 0.991 280 V HN 0.528 nan 8.190 nan 0.000 0.437 281 L N 5.975 127.240 121.223 0.070 0.000 2.264 281 L HA 0.457 4.797 4.340 -0.000 0.000 0.289 281 L C 1.524 178.425 176.870 0.051 0.000 1.044 281 L CA -0.426 54.444 54.840 0.049 0.000 0.807 281 L CB 1.454 43.532 42.059 0.031 0.000 1.192 281 L HN 0.709 nan 8.230 nan 0.000 0.425 282 I N -0.979 119.617 120.570 0.045 0.000 2.439 282 I HA -0.062 4.108 4.170 -0.000 0.000 0.251 282 I C 0.642 176.775 176.117 0.027 0.000 1.139 282 I CA 0.258 61.580 61.300 0.038 0.000 1.438 282 I CB -0.153 37.864 38.000 0.030 0.000 1.085 282 I HN 0.747 nan 8.210 nan 0.000 0.427 283 S N 1.029 116.742 115.700 0.021 0.000 3.866 283 S HA -0.136 4.334 4.470 -0.000 0.000 0.427 283 S C 0.424 175.030 174.600 0.011 0.000 0.891 283 S CA 0.584 58.793 58.200 0.015 0.000 1.275 283 S CB -1.950 61.261 63.200 0.018 0.000 0.872 283 S HN 0.926 nan 8.310 nan 0.000 0.562 284 R N 0.790 121.294 120.500 0.008 0.000 2.370 284 R HA 0.571 4.910 4.340 -0.000 0.000 0.309 284 R C -0.846 175.456 176.300 0.004 0.000 1.059 284 R CA -0.705 55.398 56.100 0.005 0.000 0.981 284 R CB -1.179 29.123 30.300 0.002 0.000 0.972 284 R HN 0.414 nan 8.270 nan 0.000 0.437 293 S N 0.462 116.159 115.700 -0.006 0.000 2.362 293 S HA -0.055 4.415 4.470 -0.000 0.000 0.221 293 S C 2.135 176.725 174.600 -0.016 0.000 1.032 293 S CA 1.677 59.872 58.200 -0.008 0.000 0.973 293 S CB -0.618 62.578 63.200 -0.007 0.000 0.849 293 S HN 0.644 nan 8.310 nan 0.000 0.465 294 M N 0.609 120.196 119.600 -0.021 0.000 2.080 294 M HA -0.094 4.386 4.480 -0.000 0.000 0.260 294 M C 1.860 178.132 176.300 -0.046 0.000 1.068 294 M CA 1.771 57.049 55.300 -0.037 0.000 1.109 294 M CB -0.358 32.220 32.600 -0.037 0.000 1.342 294 M HN 0.267 nan 8.290 nan 0.000 0.405 295 M N -0.333 119.252 119.600 -0.024 0.000 2.296 295 M HA -0.167 4.313 4.480 -0.000 0.000 0.265 295 M C 2.149 178.449 176.300 0.000 0.000 1.064 295 M CA 1.452 56.749 55.300 -0.005 0.000 1.109 295 M CB -1.312 31.304 32.600 0.026 0.000 1.396 295 M HN 0.540 nan 8.290 nan 0.000 0.430 296 M N -0.552 119.045 119.600 -0.004 0.000 2.123 296 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 296 M C 2.140 178.436 176.300 -0.007 0.000 1.069 296 M CA 1.413 56.714 55.300 0.001 0.000 1.133 296 M CB 0.079 32.680 32.600 0.001 0.000 1.356 296 M HN 0.124 nan 8.290 nan 0.000 0.415 297 S N 1.304 116.990 115.700 -0.022 0.000 2.353 297 S HA -0.159 4.311 4.470 -0.000 0.000 0.222 297 S C 1.777 176.347 174.600 -0.049 0.000 1.035 297 S CA 1.586 59.767 58.200 -0.032 0.000 1.025 297 S CB -0.670 62.502 63.200 -0.047 0.000 0.902 297 S HN 0.498 nan 8.310 nan 0.000 0.440 298 L N 1.233 122.399 121.223 -0.095 0.000 2.043 298 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 298 L C 2.983 179.848 176.870 -0.009 0.000 1.075 298 L CA 1.737 56.502 54.840 -0.126 0.000 0.752 298 L CB -1.389 40.566 42.059 -0.173 0.000 0.891 298 L HN 0.528 nan 8.230 nan 0.000 0.432 299 T N -2.674 111.891 114.554 0.018 0.000 2.821 299 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 299 T C 1.846 176.572 174.700 0.043 0.000 1.046 299 T CA 1.262 63.394 62.100 0.054 0.000 1.139 299 T CB -0.225 68.675 68.868 0.053 0.000 0.871 299 T HN 0.244 nan 8.240 nan 0.000 0.454 300 K N 0.367 120.782 120.400 0.025 0.000 2.097 300 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 300 K C 2.262 178.885 176.600 0.039 0.000 1.049 300 K CA 1.040 57.341 56.287 0.024 0.000 0.933 300 K CB -0.327 32.183 32.500 0.017 0.000 0.717 300 K HN 0.313 nan 8.250 nan 0.000 0.442 301 L N 1.010 122.261 121.223 0.046 0.000 2.005 301 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 301 L C 2.262 179.193 176.870 0.101 0.000 1.072 301 L CA 2.100 56.985 54.840 0.074 0.000 0.744 301 L CB -0.809 41.296 42.059 0.075 0.000 0.895 301 L HN 0.218 nan 8.230 nan 0.000 0.433 302 A N -0.561 122.329 122.820 0.117 0.000 1.908 302 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 302 A C 2.072 179.714 177.584 0.096 0.000 1.181 302 A CA 2.099 54.234 52.037 0.164 0.000 0.627 302 A CB -1.196 17.947 19.000 0.238 0.000 0.818 302 A HN 0.652 nan 8.150 nan 0.000 0.445 303 D N -0.614 119.812 120.400 0.044 0.000 2.104 303 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 303 D C 1.904 178.201 176.300 -0.005 0.000 0.994 303 D CA 1.867 55.858 54.000 -0.014 0.000 0.830 303 D CB -0.160 40.630 40.800 -0.018 0.000 0.959 303 D HN 0.479 nan 8.370 nan 0.000 0.452 304 K N -0.141 120.279 120.400 0.034 0.000 2.057 304 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 304 K C 2.289 178.954 176.600 0.108 0.000 1.049 304 K CA 1.286 57.606 56.287 0.055 0.000 0.931 304 K CB -0.101 32.458 32.500 0.097 0.000 0.714 304 K HN 0.345 nan 8.250 nan 0.000 0.440 305 E N 0.809 121.093 120.200 0.139 0.000 2.150 305 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 305 E C 2.028 178.706 176.600 0.130 0.000 0.985 305 E CA 0.597 57.104 56.400 0.179 0.000 0.814 305 E CB 0.005 29.796 29.700 0.152 0.000 0.752 305 E HN 0.240 nan 8.360 nan 0.000 0.466 306 L N 0.583 121.848 121.223 0.070 0.000 2.131 306 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 306 L C 2.398 179.253 176.870 -0.024 0.000 1.092 306 L CA 0.613 55.468 54.840 0.025 0.000 0.759 306 L CB -0.339 41.677 42.059 -0.071 0.000 0.903 306 L HN 0.073 nan 8.230 nan 0.000 0.435 307 V N -0.390 119.472 119.914 -0.087 0.000 2.237 307 V HA -0.336 3.784 4.120 -0.000 0.000 0.245 307 V C 2.233 178.234 176.094 -0.156 0.000 1.046 307 V CA 2.117 64.312 62.300 -0.176 0.000 1.007 307 V CB -0.827 30.811 31.823 -0.308 0.000 0.638 307 V HN 0.486 nan 8.190 nan 0.000 0.445 308 H N -1.156 117.928 119.070 0.023 0.000 2.456 308 H HA -0.112 4.444 4.556 -0.000 0.000 0.296 308 H C 2.125 177.499 175.328 0.077 0.000 1.079 308 H CA 1.635 57.708 56.048 0.041 0.000 1.322 308 H CB -0.133 29.648 29.762 0.031 0.000 1.388 308 H HN 0.313 nan 8.280 nan 0.000 0.538 309 M N 0.299 120.001 119.600 0.171 0.000 2.175 309 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 309 M C 1.312 177.744 176.300 0.220 0.000 1.063 309 M CA 1.324 56.742 55.300 0.197 0.000 1.119 309 M CB 0.174 32.859 32.600 0.142 0.000 1.377 309 M HN 0.248 nan 8.290 nan 0.000 0.415 310 I N 0.089 120.701 120.570 0.069 0.000 2.179 310 I HA -0.221 3.948 4.170 -0.000 0.000 0.242 310 I C 2.353 178.438 176.117 -0.053 0.000 1.088 310 I CA 1.270 62.539 61.300 -0.052 0.000 1.357 310 I CB -1.668 36.253 38.000 -0.132 0.000 1.051 310 I HN 0.297 nan 8.210 nan 0.000 0.409 311 S N 0.327 116.039 115.700 0.020 0.000 2.374 311 S HA -0.255 4.215 4.470 -0.000 0.000 0.227 311 S C 1.667 176.303 174.600 0.061 0.000 1.037 311 S CA 1.696 59.920 58.200 0.040 0.000 1.024 311 S CB -0.667 62.592 63.200 0.100 0.000 0.861 311 S HN 0.660 nan 8.310 nan 0.000 0.456 312 W N 2.622 123.881 121.300 -0.069 0.000 2.354 312 W HA -0.075 4.585 4.660 -0.000 0.000 0.315 312 W C 2.446 178.872 176.519 -0.155 0.000 1.206 312 W CA 1.201 58.496 57.345 -0.084 0.000 1.290 312 W CB -0.851 28.566 29.460 -0.072 0.000 1.152 312 W HN 0.216 nan 8.180 nan 0.000 0.489 313 A N 0.843 123.370 122.820 -0.487 0.000 1.933 313 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 313 A C 1.995 179.133 177.584 -0.744 0.000 1.175 313 A CA 1.961 53.353 52.037 -1.074 0.000 0.628 313 A CB -0.790 17.556 19.000 -1.088 0.000 0.814 313 A HN 0.413 nan 8.150 nan 0.000 0.444 314 K N -0.290 119.920 120.400 -0.316 0.000 2.209 314 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 314 K C 1.534 178.105 176.600 -0.049 0.000 1.048 314 K CA 1.466 57.745 56.287 -0.013 0.000 0.940 314 K CB -0.119 32.388 32.500 0.013 0.000 0.729 314 K HN 0.457 nan 8.250 nan 0.000 0.451 315 K N 0.460 120.760 120.400 -0.166 0.000 2.426 315 K HA 0.121 4.441 4.320 -0.000 0.000 0.193 315 K C 0.365 176.852 176.600 -0.189 0.000 1.028 315 K CA 0.082 56.289 56.287 -0.133 0.000 1.047 315 K CB 0.247 32.688 32.500 -0.098 0.000 0.821 315 K HN 0.079 nan 8.250 nan 0.000 0.513 316 I N 3.611 123.995 120.570 -0.309 0.000 2.505 316 I HA 0.044 4.214 4.170 -0.000 0.000 0.287 316 I C -2.242 173.823 176.117 -0.087 0.000 1.104 316 I CA -2.241 58.899 61.300 -0.267 0.000 1.387 316 I CB 0.282 38.031 38.000 -0.418 0.000 1.404 316 I HN -0.250 nan 8.210 nan 0.000 0.528 317 P HA -0.063 nan 4.420 nan 0.000 0.257 317 P C 0.862 178.162 177.300 0.000 0.000 1.162 317 P CA 0.933 64.016 63.100 -0.028 0.000 0.762 317 P CB 0.355 32.032 31.700 -0.038 0.000 0.753 318 G N 2.718 111.527 108.800 0.014 0.000 2.195 318 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.246 318 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.246 318 G C 0.718 175.632 174.900 0.024 0.000 0.984 318 G CA 0.157 45.264 45.100 0.013 0.000 0.633 318 G HN 0.498 nan 8.290 nan 0.000 0.525 319 F N 1.682 121.592 119.950 -0.066 0.000 2.084 319 F HA 0.109 4.636 4.527 -0.000 0.000 0.296 319 F C 2.532 178.322 175.800 -0.017 0.000 1.111 319 F CA 2.343 60.306 58.000 -0.061 0.000 1.224 319 F CB -0.372 38.555 39.000 -0.121 0.000 0.991 319 F HN 0.070 nan 8.300 nan 0.000 0.471 320 V N 0.605 120.522 119.914 0.004 0.000 2.688 320 V HA -0.276 3.844 4.120 -0.000 0.000 0.256 320 V C 1.856 177.882 176.094 -0.113 0.000 1.084 320 V CA 2.134 64.413 62.300 -0.035 0.000 1.103 320 V CB -0.806 31.062 31.823 0.076 0.000 0.688 320 V HN 0.407 nan 8.190 nan 0.000 0.480 321 E N -0.446 119.690 120.200 -0.106 0.000 2.478 321 E HA 0.137 4.487 4.350 -0.000 0.000 0.194 321 E C 0.573 177.106 176.600 -0.111 0.000 1.045 321 E CA -0.225 56.124 56.400 -0.085 0.000 0.868 321 E CB 0.170 29.841 29.700 -0.047 0.000 0.885 321 E HN 0.524 nan 8.360 nan 0.000 0.505 322 L N 1.577 122.682 121.223 -0.197 0.000 2.476 322 L HA 0.040 4.379 4.340 -0.000 0.000 0.264 322 L C 0.966 177.747 176.870 -0.149 0.000 1.224 322 L CA -0.437 54.296 54.840 -0.179 0.000 0.821 322 L CB 0.278 42.169 42.059 -0.280 0.000 1.101 322 L HN 0.018 nan 8.230 nan 0.000 0.488 323 S N 0.520 116.179 115.700 -0.069 0.000 2.568 323 S HA 0.023 4.492 4.470 -0.000 0.000 0.282 323 S C 0.812 175.384 174.600 -0.046 0.000 1.338 323 S CA -0.638 57.549 58.200 -0.022 0.000 1.045 323 S CB 0.794 64.033 63.200 0.065 0.000 0.873 323 S HN 0.540 nan 8.310 nan 0.000 0.516 324 L N 2.361 123.557 121.223 -0.045 0.000 2.187 324 L HA 0.037 4.376 4.340 -0.000 0.000 0.213 324 L C 1.876 178.743 176.870 -0.005 0.000 1.100 324 L CA 1.543 56.329 54.840 -0.089 0.000 0.765 324 L CB -1.002 40.993 42.059 -0.107 0.000 0.904 324 L HN 0.899 nan 8.230 nan 0.000 0.437 325 F N 0.122 120.029 119.950 -0.071 0.000 2.069 325 F HA -0.303 4.223 4.527 -0.000 0.000 0.298 325 F C 2.183 177.978 175.800 -0.009 0.000 1.113 325 F CA 2.069 60.049 58.000 -0.032 0.000 1.214 325 F CB -0.112 38.874 39.000 -0.025 0.000 0.978 325 F HN 0.183 nan 8.300 nan 0.000 0.474 326 D N -0.084 120.276 120.400 -0.067 0.000 2.117 326 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 326 D C 2.217 178.451 176.300 -0.110 0.000 0.982 326 D CA 1.313 55.231 54.000 -0.137 0.000 0.828 326 D CB -0.570 40.211 40.800 -0.031 0.000 0.967 326 D HN 0.498 nan 8.370 nan 0.000 0.464 327 Q N 0.409 120.124 119.800 -0.141 0.000 2.030 327 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 327 Q C 2.447 178.583 176.000 0.226 0.000 0.986 327 Q CA 1.117 56.906 55.803 -0.024 0.000 0.843 327 Q CB -0.205 28.456 28.738 -0.128 0.000 0.904 327 Q HN 0.138 nan 8.270 nan 0.000 0.420 328 V N 0.892 120.859 119.914 0.088 0.000 2.295 328 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 328 V C 2.339 178.446 176.094 0.021 0.000 1.049 328 V CA 2.028 64.376 62.300 0.080 0.000 1.024 328 V CB -0.543 31.282 31.823 0.004 0.000 0.648 328 V HN 0.256 nan 8.190 nan 0.000 0.447 329 R N 0.249 120.674 120.500 -0.125 0.000 2.096 329 R HA -0.148 4.192 4.340 -0.000 0.000 0.240 329 R C 2.054 178.374 176.300 0.034 0.000 1.139 329 R CA 1.912 57.928 56.100 -0.141 0.000 0.952 329 R CB -0.756 29.332 30.300 -0.352 0.000 0.854 329 R HN 0.506 nan 8.270 nan 0.000 0.436 330 L N -0.397 120.884 121.223 0.097 0.000 2.044 330 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 330 L C 2.346 179.338 176.870 0.204 0.000 1.075 330 L CA 1.107 56.050 54.840 0.172 0.000 0.747 330 L CB -0.447 41.765 42.059 0.255 0.000 0.903 330 L HN 0.191 nan 8.230 nan 0.000 0.435 331 L N -0.426 120.934 121.223 0.230 0.000 2.191 331 L HA -0.175 4.164 4.340 -0.000 0.000 0.212 331 L C 2.720 179.747 176.870 0.263 0.000 1.103 331 L CA 0.884 55.857 54.840 0.223 0.000 0.769 331 L CB -0.473 41.706 42.059 0.200 0.000 0.908 331 L HN 0.336 nan 8.230 nan 0.000 0.438 332 E N 0.326 120.663 120.200 0.228 0.000 2.107 332 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 332 E C 2.070 178.951 176.600 0.469 0.000 0.982 332 E CA 1.543 58.118 56.400 0.291 0.000 0.809 332 E CB 0.211 30.022 29.700 0.185 0.000 0.756 332 E HN 0.513 nan 8.360 nan 0.000 0.459 333 S N -0.673 115.210 115.700 0.305 0.000 2.517 333 S HA -0.027 4.443 4.470 -0.000 0.000 0.214 333 S C 2.240 176.921 174.600 0.135 0.000 0.991 333 S CA 0.349 58.685 58.200 0.227 0.000 0.906 333 S CB -0.452 62.850 63.200 0.170 0.000 0.789 333 S HN 0.437 nan 8.310 nan 0.000 0.513 334 C N 0.551 119.956 119.300 0.176 0.000 2.865 334 C HA 0.391 4.851 4.460 -0.000 0.000 0.280 334 C C 2.533 177.554 174.990 0.051 0.000 1.255 334 C CA -0.330 58.746 59.018 0.097 0.000 1.705 334 C CB -1.575 26.252 27.740 0.145 0.000 2.080 334 C HN 0.788 nan 8.230 nan 0.000 0.591 335 W N 1.820 123.177 121.300 0.095 0.000 2.321 335 W HA -0.191 4.469 4.660 -0.000 0.000 0.306 335 W C 2.041 178.601 176.519 0.069 0.000 1.217 335 W CA 1.460 58.851 57.345 0.078 0.000 1.257 335 W CB -1.418 28.089 29.460 0.078 0.000 1.145 335 W HN 0.322 nan 8.180 nan 0.000 0.509 336 M N 2.119 121.201 119.600 -0.863 0.000 2.067 336 M HA -0.160 4.320 4.480 -0.000 0.000 0.260 336 M C 2.169 178.302 176.300 -0.278 0.000 1.069 336 M CA 2.310 57.146 55.300 -0.773 0.000 1.117 336 M CB -0.931 31.055 32.600 -1.024 0.000 1.334 336 M HN 0.099 nan 8.290 nan 0.000 0.407 337 E N -1.024 119.053 120.200 -0.205 0.000 2.070 337 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 337 E C 1.913 178.489 176.600 -0.038 0.000 1.004 337 E CA 1.822 58.177 56.400 -0.076 0.000 0.805 337 E CB -0.571 29.111 29.700 -0.030 0.000 0.744 337 E HN 0.396 nan 8.360 nan 0.000 0.451 338 V N 1.465 121.360 119.914 -0.032 0.000 2.626 338 V HA -0.199 3.921 4.120 -0.000 0.000 0.252 338 V C 2.207 178.261 176.094 -0.066 0.000 1.067 338 V CA 1.206 63.470 62.300 -0.060 0.000 1.081 338 V CB -0.367 31.415 31.823 -0.068 0.000 0.686 338 V HN 0.258 nan 8.190 nan 0.000 0.468 339 L N -1.382 119.836 121.223 -0.008 0.000 2.072 339 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 339 L C 2.473 179.347 176.870 0.006 0.000 1.079 339 L CA 1.534 56.392 54.840 0.030 0.000 0.752 339 L CB -0.359 41.770 42.059 0.117 0.000 0.906 339 L HN 0.308 nan 8.230 nan 0.000 0.436 340 M N -1.294 118.301 119.600 -0.009 0.000 2.099 340 M HA -0.250 4.230 4.480 -0.000 0.000 0.262 340 M C 2.356 178.650 176.300 -0.010 0.000 1.067 340 M CA 1.705 56.996 55.300 -0.015 0.000 1.124 340 M CB -0.269 32.328 32.600 -0.006 0.000 1.353 340 M HN 0.199 nan 8.290 nan 0.000 0.410 341 M N 0.576 120.183 119.600 0.011 0.000 2.106 341 M HA -0.117 4.363 4.480 -0.000 0.000 0.259 341 M C 1.931 178.260 176.300 0.048 0.000 1.068 341 M CA 1.985 57.306 55.300 0.036 0.000 1.100 341 M CB -1.000 31.617 32.600 0.029 0.000 1.351 341 M HN 0.281 nan 8.290 nan 0.000 0.404 342 G N -0.605 108.210 108.800 0.024 0.000 2.421 342 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 342 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 342 G C 1.403 176.282 174.900 -0.034 0.000 1.143 342 G CA 0.892 46.015 45.100 0.038 0.000 0.784 342 G HN 0.488 nan 8.290 nan 0.000 0.541 343 L N 0.661 121.827 121.223 -0.094 0.000 1.994 343 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 343 L C 2.868 179.606 176.870 -0.220 0.000 1.071 343 L CA 1.810 56.512 54.840 -0.231 0.000 0.745 343 L CB -0.466 41.385 42.059 -0.347 0.000 0.892 343 L HN 0.224 nan 8.230 nan 0.000 0.431 344 M N -1.764 117.756 119.600 -0.132 0.000 2.106 344 M HA -0.301 4.179 4.480 -0.000 0.000 0.259 344 M C 2.261 178.491 176.300 -0.117 0.000 1.068 344 M CA 2.423 57.675 55.300 -0.079 0.000 1.100 344 M CB -0.915 31.718 32.600 0.055 0.000 1.351 344 M HN 0.627 nan 8.290 nan 0.000 0.404 345 W N 2.549 123.629 121.300 -0.368 0.000 2.388 345 W HA -0.168 4.492 4.660 -0.000 0.000 0.294 345 W C 2.031 178.304 176.519 -0.410 0.000 1.212 345 W CA 1.431 58.443 57.345 -0.555 0.000 1.271 345 W CB -0.191 28.597 29.460 -1.119 0.000 1.126 345 W HN 0.242 nan 8.180 nan 0.000 0.535 346 R N -0.092 120.144 120.500 -0.439 0.000 2.236 346 R HA 0.047 4.387 4.340 -0.000 0.000 0.208 346 R C 1.860 177.963 176.300 -0.328 0.000 1.036 346 R CA 1.243 57.075 56.100 -0.446 0.000 1.001 346 R CB -0.730 29.435 30.300 -0.225 0.000 0.896 346 R HN -0.083 nan 8.270 nan 0.000 0.464 347 S N 1.053 116.584 115.700 -0.282 0.000 2.593 347 S HA 0.140 4.609 4.470 -0.000 0.000 0.217 347 S C 1.565 176.065 174.600 -0.166 0.000 0.966 347 S CA -0.091 57.993 58.200 -0.193 0.000 0.914 347 S CB -0.033 63.035 63.200 -0.221 0.000 0.776 347 S HN 0.274 nan 8.310 nan 0.000 0.523 348 I N 1.444 121.849 120.570 -0.275 0.000 2.567 348 I HA -0.159 4.011 4.170 -0.000 0.000 0.257 348 I C 0.549 176.522 176.117 -0.240 0.000 1.184 348 I CA 1.270 62.423 61.300 -0.245 0.000 1.451 348 I CB 0.138 37.919 38.000 -0.366 0.000 1.089 348 I HN 0.114 nan 8.210 nan 0.000 0.441 349 D N -0.633 119.582 120.400 -0.309 0.000 2.363 349 D HA 0.152 4.792 4.640 -0.000 0.000 0.214 349 D C -0.155 175.745 176.300 -0.667 0.000 1.093 349 D CA 0.320 54.052 54.000 -0.447 0.000 0.837 349 D CB 0.192 40.678 40.800 -0.522 0.000 0.948 349 D HN 0.396 nan 8.370 nan 0.000 0.507 350 H N 1.192 120.178 119.070 -0.140 0.000 2.716 350 H HA 0.222 4.778 4.556 -0.000 0.000 0.260 350 H C -2.404 172.866 175.328 -0.096 0.000 1.280 350 H CA -1.399 54.583 56.048 -0.109 0.000 1.506 350 H CB 1.597 31.291 29.762 -0.113 0.000 1.514 350 H HN -0.030 nan 8.280 nan 0.000 0.502 351 P HA 0.057 nan 4.420 nan 0.000 0.269 351 P C 1.119 178.418 177.300 -0.001 0.000 1.209 351 P CA 0.720 63.807 63.100 -0.022 0.000 0.776 351 P CB 1.113 32.792 31.700 -0.034 0.000 0.876 352 G N 1.279 110.074 108.800 -0.008 0.000 2.179 352 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 352 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 352 G C 0.069 174.970 174.900 0.003 0.000 0.977 352 G CA 0.274 45.377 45.100 0.006 0.000 0.641 352 G HN 0.628 nan 8.290 nan 0.000 0.533 353 K N -0.918 119.469 120.400 -0.021 0.000 2.466 353 K HA 0.806 5.126 4.320 -0.000 0.000 0.260 353 K C -0.811 175.712 176.600 -0.128 0.000 1.011 353 K CA -0.971 55.287 56.287 -0.048 0.000 0.871 353 K CB 2.030 34.507 32.500 -0.038 0.000 1.404 353 K HN 0.064 nan 8.250 nan 0.000 0.450 354 L N 2.805 123.922 121.223 -0.176 0.000 2.485 354 L HA 0.359 4.699 4.340 -0.000 0.000 0.260 354 L C -1.006 175.677 176.870 -0.311 0.000 0.998 354 L CA -0.735 53.890 54.840 -0.358 0.000 0.883 354 L CB 1.144 42.844 42.059 -0.598 0.000 1.196 354 L HN 0.474 nan 8.230 nan 0.000 0.443 355 I N 2.873 123.279 120.570 -0.274 0.000 2.349 355 I HA 0.026 4.196 4.170 -0.000 0.000 0.302 355 I C 0.933 176.936 176.117 -0.190 0.000 1.180 355 I CA 0.483 61.679 61.300 -0.174 0.000 1.405 355 I CB -0.320 37.582 38.000 -0.164 0.000 1.474 355 I HN 0.415 nan 8.210 nan 0.000 0.632 356 F N 3.632 123.536 119.950 -0.076 0.000 2.113 356 F HA 0.111 4.638 4.527 -0.000 0.000 0.297 356 F C 1.498 177.290 175.800 -0.015 0.000 1.103 356 F CA 1.204 59.177 58.000 -0.045 0.000 1.248 356 F CB -0.005 38.978 39.000 -0.028 0.000 0.999 356 F HN 0.486 nan 8.300 nan 0.000 0.475 357 A N -1.707 121.217 122.820 0.174 0.000 2.599 357 A HA 0.518 4.838 4.320 -0.000 0.000 0.290 357 A C -2.187 175.425 177.584 0.047 0.000 1.101 357 A CA -0.938 51.164 52.037 0.108 0.000 0.674 357 A CB 0.114 19.183 19.000 0.115 0.000 1.277 357 A HN -0.147 nan 8.150 nan 0.000 0.419 358 P HA 0.018 nan 4.420 nan 0.000 0.236 358 P C -0.162 177.113 177.300 -0.042 0.000 1.172 358 P CA 1.640 64.704 63.100 -0.060 0.000 0.759 358 P CB 0.277 31.894 31.700 -0.139 0.000 0.843 359 D N -1.358 119.038 120.400 -0.007 0.000 2.785 359 D HA 0.160 4.800 4.640 -0.000 0.000 0.324 359 D C -0.967 175.342 176.300 0.015 0.000 1.523 359 D CA -0.188 53.809 54.000 -0.005 0.000 0.789 359 D CB -0.075 40.721 40.800 -0.006 0.000 1.171 359 D HN -0.148 nan 8.370 nan 0.000 0.447 360 L N 1.136 122.381 121.223 0.036 0.000 2.420 360 L HA 0.370 4.710 4.340 -0.000 0.000 0.260 360 L C -1.789 175.154 176.870 0.120 0.000 1.508 360 L CA -0.555 54.325 54.840 0.067 0.000 0.835 360 L CB 1.097 43.199 42.059 0.072 0.000 1.018 360 L HN -0.201 nan 8.230 nan 0.000 0.520 361 V N 4.088 124.042 119.914 0.068 0.000 2.350 361 V HA 0.481 4.601 4.120 -0.000 0.000 0.276 361 V C 0.151 176.300 176.094 0.090 0.000 1.028 361 V CA -0.360 61.974 62.300 0.057 0.000 0.860 361 V CB 1.407 33.215 31.823 -0.025 0.000 0.990 361 V HN 0.417 nan 8.190 nan 0.000 0.453 362 L N 5.086 126.403 121.223 0.157 0.000 2.322 362 L HA 0.597 4.936 4.340 -0.000 0.000 0.281 362 L C -0.264 176.688 176.870 0.136 0.000 1.014 362 L CA -0.775 54.175 54.840 0.184 0.000 0.815 362 L CB 1.930 44.188 42.059 0.332 0.000 1.247 362 L HN 0.721 nan 8.230 nan 0.000 0.421 363 D N 0.785 121.263 120.400 0.130 0.000 2.388 363 D HA 0.214 4.854 4.640 -0.000 0.000 0.254 363 D C 0.957 177.378 176.300 0.201 0.000 1.111 363 D CA -0.879 53.187 54.000 0.110 0.000 0.993 363 D CB 1.028 41.868 40.800 0.066 0.000 1.118 363 D HN 0.381 nan 8.370 nan 0.000 0.502 364 R N 0.192 120.797 120.500 0.174 0.000 2.113 364 R HA -0.233 4.107 4.340 -0.000 0.000 0.244 364 R C 0.649 177.076 176.300 0.212 0.000 1.142 364 R CA 1.988 58.239 56.100 0.252 0.000 0.953 364 R CB -0.407 29.979 30.300 0.143 0.000 0.860 364 R HN 0.552 nan 8.270 nan 0.000 0.438 365 D N 0.380 120.851 120.400 0.119 0.000 2.219 365 D HA -0.129 4.511 4.640 -0.000 0.000 0.205 365 D C 1.456 177.782 176.300 0.044 0.000 0.970 365 D CA 0.979 55.016 54.000 0.062 0.000 0.851 365 D CB -0.204 40.621 40.800 0.043 0.000 0.943 365 D HN 0.482 nan 8.370 nan 0.000 0.488 366 E N 0.223 120.472 120.200 0.082 0.000 2.455 366 E HA -0.079 4.271 4.350 -0.000 0.000 0.202 366 E C 1.774 178.356 176.600 -0.030 0.000 1.045 366 E CA 0.459 56.893 56.400 0.056 0.000 0.872 366 E CB -0.119 29.650 29.700 0.114 0.000 0.792 366 E HN 0.230 nan 8.360 nan 0.000 0.542 367 G N 0.558 109.293 108.800 -0.107 0.000 2.985 367 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.209 367 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.209 367 G C 1.160 175.894 174.900 -0.277 0.000 1.165 367 G CA -0.173 44.651 45.100 -0.460 0.000 0.776 367 G HN 0.096 nan 8.290 nan 0.000 0.541 368 K N -0.203 120.119 120.400 -0.129 0.000 2.243 368 K HA 0.031 4.351 4.320 -0.000 0.000 0.201 368 K C 2.317 178.874 176.600 -0.072 0.000 1.051 368 K CA 0.403 56.640 56.287 -0.083 0.000 0.970 368 K CB -0.233 32.243 32.500 -0.041 0.000 0.755 368 K HN 0.260 nan 8.250 nan 0.000 0.465 369 C N 1.355 120.612 119.300 -0.071 0.000 2.328 369 C HA -0.131 4.329 4.460 -0.000 0.000 0.276 369 C C 1.489 176.446 174.990 -0.054 0.000 1.173 369 C CA 0.347 59.333 59.018 -0.053 0.000 1.774 369 C CB -0.548 27.163 27.740 -0.049 0.000 2.009 369 C HN 0.133 nan 8.230 nan 0.000 0.436 370 V N 1.758 121.626 119.914 -0.078 0.000 2.530 370 V HA 0.179 4.299 4.120 -0.000 0.000 0.282 370 V C 0.185 176.256 176.094 -0.038 0.000 1.048 370 V CA -0.025 62.248 62.300 -0.046 0.000 0.997 370 V CB 0.835 32.636 31.823 -0.038 0.000 0.987 370 V HN 0.448 nan 8.190 nan 0.000 0.477 371 E N 2.778 122.981 120.200 0.005 0.000 2.373 371 E HA 0.396 4.746 4.350 -0.000 0.000 0.267 371 E C 1.250 177.896 176.600 0.077 0.000 1.032 371 E CA 0.857 57.265 56.400 0.013 0.000 0.889 371 E CB 0.704 30.408 29.700 0.006 0.000 0.984 371 E HN 0.978 nan 8.360 nan 0.000 0.425 372 G N 4.354 113.184 108.800 0.050 0.000 2.253 372 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 372 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 372 G C 0.782 175.694 174.900 0.020 0.000 0.998 372 G CA 0.273 45.438 45.100 0.109 0.000 0.621 372 G HN 0.541 nan 8.290 nan 0.000 0.524 373 I N 0.335 120.841 120.570 -0.108 0.000 2.584 373 I HA 0.128 4.298 4.170 -0.000 0.000 0.255 373 I C 2.612 178.518 176.117 -0.352 0.000 1.145 373 I CA 1.313 62.418 61.300 -0.326 0.000 1.462 373 I CB -0.787 36.932 38.000 -0.468 0.000 1.102 373 I HN 0.301 nan 8.210 nan 0.000 0.433 374 L N 1.377 122.443 121.223 -0.261 0.000 2.079 374 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 374 L C 2.445 179.310 176.870 -0.009 0.000 1.081 374 L CA 1.884 56.631 54.840 -0.156 0.000 0.752 374 L CB -0.729 41.278 42.059 -0.086 0.000 0.896 374 L HN 0.270 nan 8.230 nan 0.000 0.433 375 E N -0.372 119.824 120.200 -0.006 0.000 2.058 375 E HA -0.248 4.101 4.350 -0.000 0.000 0.194 375 E C 2.223 178.866 176.600 0.072 0.000 0.997 375 E CA 1.911 58.332 56.400 0.036 0.000 0.801 375 E CB -0.199 29.519 29.700 0.030 0.000 0.746 375 E HN 0.652 nan 8.360 nan 0.000 0.450 376 I N 0.181 120.794 120.570 0.072 0.000 2.233 376 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 376 I C 2.098 178.373 176.117 0.263 0.000 1.093 376 I CA 0.562 61.938 61.300 0.126 0.000 1.380 376 I CB -0.328 37.725 38.000 0.088 0.000 1.067 376 I HN 0.109 nan 8.210 nan 0.000 0.413 377 F N 1.430 121.388 119.950 0.013 0.000 2.192 377 F HA -0.276 4.251 4.527 -0.000 0.000 0.301 377 F C 2.251 178.062 175.800 0.018 0.000 1.079 377 F CA 1.350 59.370 58.000 0.033 0.000 1.303 377 F CB -0.888 38.138 39.000 0.044 0.000 1.024 377 F HN 0.170 nan 8.300 nan 0.000 0.494 378 D N -0.915 119.609 120.400 0.208 0.000 2.234 378 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 378 D C 2.427 178.770 176.300 0.072 0.000 0.962 378 D CA 0.679 54.746 54.000 0.112 0.000 0.855 378 D CB -0.164 40.689 40.800 0.087 0.000 0.951 378 D HN 0.255 nan 8.370 nan 0.000 0.500 379 M N -0.099 119.553 119.600 0.085 0.000 2.099 379 M HA -0.064 4.415 4.480 -0.000 0.000 0.262 379 M C 2.254 178.581 176.300 0.044 0.000 1.067 379 M CA 1.014 56.358 55.300 0.073 0.000 1.124 379 M CB -0.223 32.436 32.600 0.099 0.000 1.353 379 M HN -0.027 nan 8.290 nan 0.000 0.410 380 L N 0.115 121.360 121.223 0.037 0.000 2.042 380 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 380 L C 2.374 179.223 176.870 -0.035 0.000 1.076 380 L CA 1.175 56.008 54.840 -0.011 0.000 0.749 380 L CB -0.722 41.290 42.059 -0.079 0.000 0.893 380 L HN 0.341 nan 8.230 nan 0.000 0.432 381 L N -0.578 120.623 121.223 -0.036 0.000 2.109 381 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 381 L C 2.865 179.715 176.870 -0.034 0.000 1.086 381 L CA 0.954 55.768 54.840 -0.043 0.000 0.760 381 L CB -0.632 41.414 42.059 -0.022 0.000 0.910 381 L HN 0.225 nan 8.230 nan 0.000 0.437 382 A N -0.368 122.435 122.820 -0.028 0.000 1.898 382 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 382 A C 2.354 179.881 177.584 -0.095 0.000 1.181 382 A CA 2.216 54.219 52.037 -0.057 0.000 0.620 382 A CB -0.820 18.148 19.000 -0.054 0.000 0.819 382 A HN 0.358 nan 8.150 nan 0.000 0.442 383 T N -0.141 114.367 114.554 -0.077 0.000 2.777 383 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 383 T C 2.000 176.669 174.700 -0.052 0.000 1.040 383 T CA 1.830 63.862 62.100 -0.114 0.000 1.141 383 T CB -0.570 68.292 68.868 -0.009 0.000 0.868 383 T HN 0.547 nan 8.240 nan 0.000 0.444 384 T N 1.677 116.258 114.554 0.046 0.000 2.720 384 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 384 T C 2.345 177.074 174.700 0.048 0.000 1.037 384 T CA 1.378 63.542 62.100 0.106 0.000 1.144 384 T CB -0.466 68.406 68.868 0.007 0.000 0.864 384 T HN 0.266 nan 8.240 nan 0.000 0.444 385 S N 0.245 115.930 115.700 -0.025 0.000 2.382 385 S HA -0.091 4.379 4.470 -0.000 0.000 0.228 385 S C 2.205 176.770 174.600 -0.057 0.000 1.027 385 S CA 1.080 59.255 58.200 -0.043 0.000 0.991 385 S CB -0.168 62.998 63.200 -0.057 0.000 0.823 385 S HN 0.285 nan 8.310 nan 0.000 0.469 386 R N 0.583 121.009 120.500 -0.123 0.000 2.075 386 R HA 0.053 4.393 4.340 -0.000 0.000 0.232 386 R C 1.665 177.879 176.300 -0.143 0.000 1.126 386 R CA 1.593 57.582 56.100 -0.186 0.000 0.963 386 R CB -0.997 29.110 30.300 -0.323 0.000 0.858 386 R HN 0.373 nan 8.270 nan 0.000 0.435 387 F N 0.513 120.458 119.950 -0.007 0.000 2.202 387 F HA -0.060 4.467 4.527 -0.000 0.000 0.301 387 F C 2.414 178.220 175.800 0.010 0.000 1.082 387 F CA 1.553 59.566 58.000 0.022 0.000 1.313 387 F CB -0.470 38.560 39.000 0.051 0.000 1.024 387 F HN 0.093 nan 8.300 nan 0.000 0.495 388 R N 0.603 121.186 120.500 0.139 0.000 2.090 388 R HA -0.122 4.218 4.340 -0.000 0.000 0.228 388 R C 1.968 178.286 176.300 0.029 0.000 1.110 388 R CA 1.459 57.588 56.100 0.049 0.000 0.973 388 R CB -0.177 30.115 30.300 -0.014 0.000 0.869 388 R HN 0.298 nan 8.270 nan 0.000 0.440 389 E N 0.224 120.432 120.200 0.013 0.000 2.150 389 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 389 E C 1.748 178.358 176.600 0.017 0.000 0.985 389 E CA 0.908 57.306 56.400 -0.003 0.000 0.814 389 E CB 0.072 29.755 29.700 -0.029 0.000 0.752 389 E HN 0.376 nan 8.360 nan 0.000 0.466 390 L N 0.480 121.730 121.223 0.046 0.000 2.554 390 L HA 0.036 4.376 4.340 -0.000 0.000 0.226 390 L C 0.170 177.091 176.870 0.086 0.000 1.137 390 L CA 0.201 55.080 54.840 0.066 0.000 0.863 390 L CB -0.093 42.026 42.059 0.100 0.000 0.985 390 L HN 0.025 nan 8.230 nan 0.000 0.451 391 K N 0.939 121.392 120.400 0.089 0.000 3.244 391 K HA -0.192 4.128 4.320 -0.000 0.000 0.270 391 K C -0.149 176.530 176.600 0.131 0.000 1.016 391 K CA 0.112 56.450 56.287 0.086 0.000 0.754 391 K CB -1.621 30.910 32.500 0.051 0.000 1.326 391 K HN 0.086 nan 8.250 nan 0.000 0.465 392 L N 1.916 123.257 121.223 0.197 0.000 2.601 392 L HA -0.087 4.253 4.340 -0.000 0.000 0.277 392 L C 0.653 177.666 176.870 0.239 0.000 1.219 392 L CA 1.183 56.155 54.840 0.220 0.000 0.915 392 L CB 0.460 42.670 42.059 0.251 0.000 1.160 392 L HN 0.115 nan 8.230 nan 0.000 0.494 393 Q N 3.457 123.346 119.800 0.149 0.000 2.260 393 Q HA 0.087 4.427 4.340 -0.000 0.000 0.242 393 Q C 0.979 177.039 176.000 0.100 0.000 0.932 393 Q CA -0.346 55.553 55.803 0.160 0.000 0.891 393 Q CB 0.832 29.625 28.738 0.091 0.000 1.222 393 Q HN 0.645 nan 8.270 nan 0.000 0.453 394 H N 2.087 121.225 119.070 0.112 0.000 2.319 394 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 394 H C 1.216 176.484 175.328 -0.101 0.000 1.092 394 H CA 1.946 57.980 56.048 -0.023 0.000 1.302 394 H CB 0.610 30.478 29.762 0.176 0.000 1.373 394 H HN 0.476 nan 8.280 nan 0.000 0.497 395 K N 0.374 120.852 120.400 0.131 0.000 2.032 395 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 395 K C 2.319 178.917 176.600 -0.005 0.000 1.048 395 K CA 1.689 58.012 56.287 0.060 0.000 0.927 395 K CB -0.006 32.528 32.500 0.057 0.000 0.712 395 K HN 0.429 nan 8.250 nan 0.000 0.441 396 E N -0.263 119.929 120.200 -0.014 0.000 2.077 396 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 396 E C 1.895 178.433 176.600 -0.104 0.000 0.989 396 E CA 1.349 57.732 56.400 -0.028 0.000 0.800 396 E CB -0.206 29.498 29.700 0.007 0.000 0.746 396 E HN 0.342 nan 8.360 nan 0.000 0.452 397 Y N 1.625 121.702 120.300 -0.371 0.000 2.145 397 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 397 Y C 1.883 177.543 175.900 -0.400 0.000 1.145 397 Y CA 1.380 59.129 58.100 -0.584 0.000 1.148 397 Y CB -0.479 37.195 38.460 -1.310 0.000 0.981 397 Y HN -0.062 nan 8.280 nan 0.000 0.507 398 L N -0.773 120.082 121.223 -0.614 0.000 2.051 398 L HA -0.361 3.979 4.340 -0.000 0.000 0.214 398 L C 2.631 179.331 176.870 -0.283 0.000 1.076 398 L CA 1.726 56.271 54.840 -0.490 0.000 0.758 398 L CB -0.949 41.012 42.059 -0.164 0.000 0.890 398 L HN 0.400 nan 8.230 nan 0.000 0.433 399 C N -1.675 117.525 119.300 -0.167 0.000 2.466 399 C HA -0.064 4.396 4.460 -0.000 0.000 0.278 399 C C 2.800 177.746 174.990 -0.073 0.000 1.288 399 C CA 0.103 59.080 59.018 -0.069 0.000 1.722 399 C CB -0.277 27.460 27.740 -0.006 0.000 2.017 399 C HN 0.330 nan 8.230 nan 0.000 0.488 400 V N 1.258 121.102 119.914 -0.116 0.000 2.295 400 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 400 V C 2.533 178.586 176.094 -0.068 0.000 1.049 400 V CA 2.182 64.444 62.300 -0.063 0.000 1.024 400 V CB -0.627 31.161 31.823 -0.058 0.000 0.648 400 V HN 0.570 nan 8.190 nan 0.000 0.447 401 K N 0.167 120.451 120.400 -0.193 0.000 2.009 401 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 401 K C 2.225 178.898 176.600 0.121 0.000 1.049 401 K CA 1.740 57.944 56.287 -0.139 0.000 0.929 401 K CB -0.484 31.758 32.500 -0.429 0.000 0.714 401 K HN 0.406 nan 8.250 nan 0.000 0.440 402 A N 1.086 124.005 122.820 0.164 0.000 1.927 402 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 402 A C 2.151 179.788 177.584 0.088 0.000 1.185 402 A CA 2.274 54.401 52.037 0.151 0.000 0.639 402 A CB -0.613 18.404 19.000 0.027 0.000 0.820 402 A HN 0.437 nan 8.150 nan 0.000 0.451 403 M N -1.090 118.544 119.600 0.057 0.000 2.296 403 M HA -0.010 4.470 4.480 -0.000 0.000 0.265 403 M C 1.988 178.329 176.300 0.069 0.000 1.064 403 M CA 1.052 56.383 55.300 0.053 0.000 1.109 403 M CB -0.374 32.251 32.600 0.042 0.000 1.396 403 M HN 0.411 nan 8.290 nan 0.000 0.430 404 I N 0.068 120.688 120.570 0.082 0.000 2.202 404 I HA -0.283 3.886 4.170 -0.000 0.000 0.242 404 I C 2.400 178.580 176.117 0.105 0.000 1.091 404 I CA 0.857 62.207 61.300 0.083 0.000 1.368 404 I CB -0.318 37.724 38.000 0.070 0.000 1.058 404 I HN 0.263 nan 8.210 nan 0.000 0.410 405 L N 1.055 122.370 121.223 0.153 0.000 1.989 405 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 405 L C 2.218 179.160 176.870 0.120 0.000 1.071 405 L CA 2.003 56.936 54.840 0.156 0.000 0.749 405 L CB -0.607 41.549 42.059 0.161 0.000 0.890 405 L HN 0.138 nan 8.230 nan 0.000 0.431 406 L N -0.416 120.865 121.223 0.096 0.000 2.275 406 L HA -0.092 4.248 4.340 -0.000 0.000 0.215 406 L C 1.704 178.621 176.870 0.079 0.000 1.119 406 L CA 1.177 56.074 54.840 0.096 0.000 0.790 406 L CB -0.587 41.515 42.059 0.072 0.000 0.919 406 L HN 0.444 nan 8.230 nan 0.000 0.443 407 N N -0.789 117.953 118.700 0.070 0.000 2.205 407 N HA -0.073 4.667 4.740 -0.000 0.000 0.201 407 N C 1.807 177.349 175.510 0.054 0.000 1.128 407 N CA 0.622 53.703 53.050 0.052 0.000 0.867 407 N CB 0.279 38.791 38.487 0.042 0.000 0.996 407 N HN 0.163 nan 8.380 nan 0.000 0.503 408 S N -1.864 113.882 115.700 0.076 0.000 2.399 408 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 408 S C 0.862 175.512 174.600 0.083 0.000 1.022 408 S CA 0.339 58.587 58.200 0.079 0.000 0.983 408 S CB -0.243 63.019 63.200 0.103 0.000 0.803 408 S HN 0.141 nan 8.310 nan 0.000 0.480 409 S N -0.892 114.861 115.700 0.089 0.000 2.521 409 S HA 0.623 5.093 4.470 -0.000 0.000 0.295 409 S C 0.378 175.008 174.600 0.050 0.000 1.098 409 S CA -0.811 57.452 58.200 0.106 0.000 0.999 409 S CB 1.359 64.658 63.200 0.165 0.000 1.034 409 S HN 0.363 nan 8.310 nan 0.000 0.483 410 M N 3.058 122.628 119.600 -0.050 0.000 2.287 410 M HA 0.064 4.544 4.480 -0.000 0.000 0.266 410 M C 0.984 177.218 176.300 -0.111 0.000 1.079 410 M CA 1.278 56.489 55.300 -0.149 0.000 1.146 410 M CB -0.300 32.121 32.600 -0.298 0.000 1.374 410 M HN 0.862 nan 8.290 nan 0.000 0.435 411 Y N 0.773 121.098 120.300 0.042 0.000 2.081 411 Y HA -0.183 4.367 4.550 -0.000 0.000 0.280 411 Y C -0.466 175.479 175.900 0.075 0.000 1.163 411 Y CA 1.487 59.623 58.100 0.060 0.000 1.135 411 Y CB -2.311 36.191 38.460 0.071 0.000 0.970 411 Y HN 0.237 nan 8.280 nan 0.000 0.498 412 P HA -0.101 nan 4.420 nan 0.000 0.250 412 P C 0.684 178.049 177.300 0.109 0.000 1.239 412 P CA 1.221 64.421 63.100 0.168 0.000 0.756 412 P CB 0.145 31.899 31.700 0.091 0.000 1.013 413 L N -1.090 120.181 121.223 0.079 0.000 2.840 413 L HA 0.186 4.526 4.340 -0.000 0.000 0.249 413 L C 0.681 177.564 176.870 0.022 0.000 1.119 413 L CA 0.069 54.929 54.840 0.032 0.000 0.930 413 L CB 0.864 42.926 42.059 0.006 0.000 1.295 413 L HN -0.170 nan 8.230 nan 0.000 0.534 423 S N 1.748 117.468 115.700 0.033 0.000 2.359 423 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 423 S C 2.419 177.008 174.600 -0.018 0.000 1.035 423 S CA 2.475 60.686 58.200 0.018 0.000 1.018 423 S CB -0.664 62.550 63.200 0.023 0.000 0.876 423 S HN 0.841 nan 8.310 nan 0.000 0.448 424 R N 1.162 121.656 120.500 -0.010 0.000 2.134 424 R HA -0.173 4.167 4.340 -0.000 0.000 0.248 424 R C 2.208 178.520 176.300 0.020 0.000 1.143 424 R CA 2.380 58.464 56.100 -0.026 0.000 0.957 424 R CB -1.602 28.749 30.300 0.085 0.000 0.867 424 R HN 0.717 nan 8.270 nan 0.000 0.441 425 K N -0.383 120.068 120.400 0.085 0.000 2.057 425 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 425 K C 2.284 178.921 176.600 0.062 0.000 1.049 425 K CA 1.340 57.694 56.287 0.111 0.000 0.931 425 K CB -0.290 32.241 32.500 0.052 0.000 0.714 425 K HN 0.286 nan 8.250 nan 0.000 0.440 426 L N 1.079 122.311 121.223 0.015 0.000 2.056 426 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 426 L C 2.222 179.086 176.870 -0.010 0.000 1.078 426 L CA 1.639 56.486 54.840 0.012 0.000 0.749 426 L CB -0.584 41.484 42.059 0.015 0.000 0.901 426 L HN 0.107 nan 8.230 nan 0.000 0.433 427 A N -1.136 121.636 122.820 -0.080 0.000 1.908 427 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 427 A C 2.208 179.714 177.584 -0.130 0.000 1.181 427 A CA 1.935 53.886 52.037 -0.144 0.000 0.627 427 A CB -1.003 17.842 19.000 -0.258 0.000 0.818 427 A HN 0.678 nan 8.150 nan 0.000 0.445 428 H N -0.847 118.227 119.070 0.007 0.000 2.389 428 H HA 0.028 4.584 4.556 -0.000 0.000 0.299 428 H C 2.132 177.461 175.328 0.002 0.000 1.081 428 H CA 1.290 57.339 56.048 0.002 0.000 1.345 428 H CB -0.394 29.366 29.762 -0.003 0.000 1.393 428 H HN 0.410 nan 8.280 nan 0.000 0.520 429 L N 0.087 121.379 121.223 0.114 0.000 2.017 429 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 429 L C 2.445 179.343 176.870 0.048 0.000 1.073 429 L CA 0.589 55.469 54.840 0.067 0.000 0.745 429 L CB -0.167 41.927 42.059 0.059 0.000 0.894 429 L HN 0.155 nan 8.230 nan 0.000 0.432 430 L N 0.151 121.397 121.223 0.039 0.000 2.017 430 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 430 L C 2.252 179.141 176.870 0.032 0.000 1.073 430 L CA 1.753 56.612 54.840 0.031 0.000 0.745 430 L CB -1.055 41.016 42.059 0.020 0.000 0.894 430 L HN 0.288 nan 8.230 nan 0.000 0.432 431 N N -0.040 118.681 118.700 0.034 0.000 2.149 431 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 431 N C 1.801 177.337 175.510 0.044 0.000 1.019 431 N CA 1.459 54.534 53.050 0.042 0.000 0.857 431 N CB -0.312 38.211 38.487 0.059 0.000 0.997 431 N HN 0.492 nan 8.380 nan 0.000 0.426 432 A N 0.650 123.497 122.820 0.044 0.000 1.902 432 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 432 A C 2.513 180.110 177.584 0.020 0.000 1.181 432 A CA 1.343 53.395 52.037 0.025 0.000 0.623 432 A CB -0.641 18.370 19.000 0.017 0.000 0.818 432 A HN 0.121 nan 8.150 nan 0.000 0.443 433 V N -0.524 119.405 119.914 0.024 0.000 2.488 433 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 433 V C 2.677 178.796 176.094 0.042 0.000 1.046 433 V CA 2.196 64.512 62.300 0.025 0.000 1.053 433 V CB -1.191 30.642 31.823 0.018 0.000 0.679 433 V HN 0.594 nan 8.190 nan 0.000 0.458 434 T N -0.003 114.577 114.554 0.043 0.000 2.624 434 T HA -0.276 4.074 4.350 -0.000 0.000 0.268 434 T C 1.694 176.435 174.700 0.069 0.000 1.041 434 T CA 2.027 64.158 62.100 0.051 0.000 1.159 434 T CB -0.462 68.433 68.868 0.044 0.000 0.863 434 T HN 0.443 nan 8.240 nan 0.000 0.434 435 D N 0.965 121.403 120.400 0.064 0.000 2.149 435 D HA -0.063 4.577 4.640 -0.000 0.000 0.198 435 D C 2.322 178.702 176.300 0.133 0.000 0.990 435 D CA 1.290 55.339 54.000 0.081 0.000 0.839 435 D CB -0.375 40.453 40.800 0.047 0.000 0.948 435 D HN 0.440 nan 8.370 nan 0.000 0.460 436 A N 0.618 123.505 122.820 0.111 0.000 1.898 436 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 436 A C 2.153 179.891 177.584 0.257 0.000 1.181 436 A CA 0.860 53.005 52.037 0.180 0.000 0.620 436 A CB -0.606 18.451 19.000 0.095 0.000 0.819 436 A HN 0.240 nan 8.150 nan 0.000 0.442 437 L N 0.029 121.340 121.223 0.148 0.000 2.017 437 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 437 L C 2.370 179.305 176.870 0.109 0.000 1.073 437 L CA 1.904 56.810 54.840 0.111 0.000 0.745 437 L CB -0.623 41.478 42.059 0.070 0.000 0.894 437 L HN 0.145 nan 8.230 nan 0.000 0.432 438 V N -1.093 118.891 119.914 0.118 0.000 2.332 438 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 438 V C 2.165 178.338 176.094 0.132 0.000 1.055 438 V CA 2.090 64.452 62.300 0.103 0.000 1.038 438 V CB -1.022 30.862 31.823 0.100 0.000 0.651 438 V HN 0.797 nan 8.190 nan 0.000 0.450 439 W N 0.502 121.808 121.300 0.009 0.000 2.379 439 W HA -0.172 4.488 4.660 -0.000 0.000 0.307 439 W C 2.285 178.810 176.519 0.010 0.000 1.200 439 W CA 1.951 59.301 57.345 0.008 0.000 1.297 439 W CB -0.619 28.844 29.460 0.005 0.000 1.140 439 W HN 0.024 nan 8.180 nan 0.000 0.507 440 V N 1.706 121.544 119.914 -0.126 0.000 2.282 440 V HA -0.375 3.745 4.120 -0.000 0.000 0.249 440 V C 2.312 178.245 176.094 -0.268 0.000 1.057 440 V CA 2.420 64.519 62.300 -0.335 0.000 1.032 440 V CB -0.951 30.846 31.823 -0.044 0.000 0.645 440 V HN 0.267 nan 8.190 nan 0.000 0.447 441 I N -0.048 120.449 120.570 -0.121 0.000 2.286 441 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 441 I C 2.613 178.660 176.117 -0.116 0.000 1.115 441 I CA 1.306 62.556 61.300 -0.085 0.000 1.392 441 I CB -0.580 37.406 38.000 -0.023 0.000 1.065 441 I HN 0.306 nan 8.210 nan 0.000 0.418 442 A N 1.961 124.697 122.820 -0.139 0.000 1.877 442 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 442 A C 2.189 179.664 177.584 -0.181 0.000 1.186 442 A CA 1.939 53.901 52.037 -0.124 0.000 0.620 442 A CB -0.636 18.315 19.000 -0.081 0.000 0.822 442 A HN 0.550 nan 8.150 nan 0.000 0.443 443 K N 0.185 120.382 120.400 -0.338 0.000 2.616 443 K HA 0.034 4.354 4.320 -0.000 0.000 0.192 443 K C 1.456 177.936 176.600 -0.200 0.000 1.031 443 K CA 1.147 57.254 56.287 -0.300 0.000 1.004 443 K CB -0.273 31.939 32.500 -0.481 0.000 0.810 443 K HN 0.265 nan 8.250 nan 0.000 0.497 444 S N 0.507 116.110 115.700 -0.162 0.000 2.447 444 S HA -0.004 4.466 4.470 -0.000 0.000 0.233 444 S C 1.524 176.084 174.600 -0.068 0.000 1.006 444 S CA 1.077 59.217 58.200 -0.099 0.000 0.957 444 S CB -0.610 62.545 63.200 -0.075 0.000 0.773 444 S HN 0.770 nan 8.310 nan 0.000 0.507 445 G N 0.907 109.667 108.800 -0.067 0.000 2.159 445 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.256 445 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.256 445 G C 0.232 175.115 174.900 -0.029 0.000 0.977 445 G CA 0.411 45.485 45.100 -0.043 0.000 0.652 445 G HN 0.946 nan 8.290 nan 0.000 0.531 446 I N -0.210 120.342 120.570 -0.029 0.000 2.834 446 I HA 0.741 4.911 4.170 -0.000 0.000 0.305 446 I C 1.040 177.149 176.117 -0.014 0.000 1.008 446 I CA -0.324 60.965 61.300 -0.018 0.000 1.273 446 I CB 1.136 39.127 38.000 -0.015 0.000 1.432 446 I HN 0.370 nan 8.210 nan 0.000 0.557 447 S N 2.736 118.431 115.700 -0.008 0.000 2.587 447 S HA 0.098 4.568 4.470 -0.000 0.000 0.260 447 S C 0.920 175.518 174.600 -0.003 0.000 1.353 447 S CA -0.067 58.130 58.200 -0.005 0.000 0.995 447 S CB 1.102 64.301 63.200 -0.003 0.000 0.912 447 S HN 0.735 nan 8.310 nan 0.000 0.568 448 S N 0.283 115.983 115.700 0.001 0.000 2.428 448 S HA -0.067 4.403 4.470 -0.000 0.000 0.230 448 S C 1.897 176.500 174.600 0.005 0.000 1.014 448 S CA 0.634 58.836 58.200 0.004 0.000 0.957 448 S CB -0.408 62.796 63.200 0.006 0.000 0.784 448 S HN 0.743 nan 8.310 nan 0.000 0.499 449 Q N 1.212 121.014 119.800 0.004 0.000 2.123 449 Q HA -0.079 4.261 4.340 -0.000 0.000 0.199 449 Q C 1.835 177.837 176.000 0.004 0.000 0.966 449 Q CA 1.247 57.052 55.803 0.004 0.000 0.845 449 Q CB -0.112 28.627 28.738 0.003 0.000 0.907 449 Q HN 0.613 nan 8.270 nan 0.000 0.439 450 Q N -0.394 119.408 119.800 0.002 0.000 2.230 450 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 450 Q C 2.083 178.085 176.000 0.004 0.000 0.963 450 Q CA 0.840 56.644 55.803 0.002 0.000 0.866 450 Q CB 0.140 28.878 28.738 -0.001 0.000 0.931 450 Q HN 0.436 nan 8.270 nan 0.000 0.452 451 Q N -0.235 119.567 119.800 0.003 0.000 2.079 451 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 451 Q C 2.204 178.211 176.000 0.011 0.000 0.974 451 Q CA 1.458 57.263 55.803 0.004 0.000 0.840 451 Q CB 0.085 28.824 28.738 0.002 0.000 0.898 451 Q HN 0.221 nan 8.270 nan 0.000 0.430 452 S N 0.549 116.257 115.700 0.012 0.000 2.368 452 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 452 S C 1.832 176.441 174.600 0.015 0.000 1.029 452 S CA 1.124 59.333 58.200 0.015 0.000 0.988 452 S CB -0.150 63.058 63.200 0.013 0.000 0.838 452 S HN 0.224 nan 8.310 nan 0.000 0.462 453 M N 1.454 121.061 119.600 0.012 0.000 2.086 453 M HA -0.027 4.453 4.480 -0.000 0.000 0.261 453 M C 2.068 178.378 176.300 0.017 0.000 1.067 453 M CA 1.430 56.737 55.300 0.012 0.000 1.116 453 M CB -0.273 32.332 32.600 0.008 0.000 1.348 453 M HN 0.123 nan 8.290 nan 0.000 0.407 454 R N -0.519 119.992 120.500 0.019 0.000 2.115 454 R HA -0.142 4.198 4.340 -0.000 0.000 0.230 454 R C 2.004 178.327 176.300 0.037 0.000 1.111 454 R CA 1.214 57.330 56.100 0.027 0.000 0.976 454 R CB -0.404 29.911 30.300 0.024 0.000 0.870 454 R HN 0.377 nan 8.270 nan 0.000 0.445 455 L N 0.639 121.882 121.223 0.033 0.000 2.017 455 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 455 L C 2.220 179.114 176.870 0.041 0.000 1.073 455 L CA 2.232 57.096 54.840 0.040 0.000 0.745 455 L CB -0.780 41.300 42.059 0.035 0.000 0.894 455 L HN 0.206 nan 8.230 nan 0.000 0.432 456 A N -0.634 122.205 122.820 0.031 0.000 1.933 456 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 456 A C 2.107 179.710 177.584 0.030 0.000 1.175 456 A CA 2.103 54.156 52.037 0.027 0.000 0.628 456 A CB -1.002 18.009 19.000 0.018 0.000 0.814 456 A HN 0.718 nan 8.150 nan 0.000 0.444 457 N N -0.678 118.041 118.700 0.031 0.000 2.270 457 N HA -0.057 4.683 4.740 -0.000 0.000 0.181 457 N C 1.382 176.919 175.510 0.045 0.000 1.016 457 N CA 0.741 53.807 53.050 0.027 0.000 0.870 457 N CB -0.104 38.394 38.487 0.018 0.000 0.979 457 N HN 0.243 nan 8.380 nan 0.000 0.431 458 L N 1.061 122.332 121.223 0.078 0.000 2.056 458 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 458 L C 1.935 178.885 176.870 0.132 0.000 1.078 458 L CA 1.361 56.286 54.840 0.141 0.000 0.749 458 L CB -0.818 41.326 42.059 0.142 0.000 0.901 458 L HN 0.252 nan 8.230 nan 0.000 0.433 459 L N -1.941 119.334 121.223 0.086 0.000 2.156 459 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 459 L C 2.445 179.348 176.870 0.055 0.000 1.095 459 L CA 0.805 55.688 54.840 0.072 0.000 0.770 459 L CB -0.368 41.720 42.059 0.048 0.000 0.914 459 L HN 0.293 nan 8.230 nan 0.000 0.439 460 M N -0.537 119.090 119.600 0.044 0.000 2.229 460 M HA -0.174 4.306 4.480 -0.000 0.000 0.264 460 M C 2.247 178.587 176.300 0.065 0.000 1.063 460 M CA 1.479 56.795 55.300 0.028 0.000 1.114 460 M CB -0.225 32.393 32.600 0.030 0.000 1.387 460 M HN 0.258 nan 8.290 nan 0.000 0.420 461 L N 0.262 121.535 121.223 0.083 0.000 2.187 461 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 461 L C 2.275 179.233 176.870 0.147 0.000 1.100 461 L CA 0.953 55.848 54.840 0.091 0.000 0.765 461 L CB -0.580 41.378 42.059 -0.167 0.000 0.904 461 L HN 0.382 nan 8.230 nan 0.000 0.437 462 L N -1.210 120.092 121.223 0.132 0.000 2.131 462 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 462 L C 2.665 179.566 176.870 0.052 0.000 1.092 462 L CA 0.965 55.876 54.840 0.118 0.000 0.759 462 L CB -0.550 41.563 42.059 0.090 0.000 0.903 462 L HN 0.209 nan 8.230 nan 0.000 0.435 463 S N -1.042 114.638 115.700 -0.034 0.000 2.383 463 S HA -0.229 4.241 4.470 -0.000 0.000 0.229 463 S C 1.744 176.245 174.600 -0.166 0.000 1.030 463 S CA 1.438 59.551 58.200 -0.146 0.000 1.002 463 S CB -0.332 62.691 63.200 -0.295 0.000 0.829 463 S HN 0.558 nan 8.310 nan 0.000 0.467 464 H N -0.397 118.689 119.070 0.026 0.000 2.448 464 H HA 0.136 4.692 4.556 -0.000 0.000 0.292 464 H C 2.004 177.395 175.328 0.105 0.000 1.035 464 H CA 1.000 57.079 56.048 0.051 0.000 1.349 464 H CB 0.037 29.788 29.762 -0.018 0.000 1.425 464 H HN 0.156 nan 8.280 nan 0.000 0.539 465 V N 0.697 120.730 119.914 0.198 0.000 2.427 465 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 465 V C 2.429 178.584 176.094 0.101 0.000 1.051 465 V CA 1.660 64.055 62.300 0.159 0.000 1.048 465 V CB -0.322 31.606 31.823 0.174 0.000 0.666 465 V HN 0.234 nan 8.190 nan 0.000 0.456 466 R N 0.225 120.777 120.500 0.087 0.000 2.091 466 R HA -0.215 4.125 4.340 -0.000 0.000 0.238 466 R C 2.297 178.643 176.300 0.077 0.000 1.136 466 R CA 2.065 58.200 56.100 0.057 0.000 0.959 466 R CB -0.915 29.411 30.300 0.044 0.000 0.856 466 R HN 0.662 nan 8.270 nan 0.000 0.437 467 H N -0.482 118.590 119.070 0.004 0.000 2.290 467 H HA 0.040 4.596 4.556 -0.000 0.000 0.298 467 H C 1.597 176.940 175.328 0.026 0.000 1.087 467 H CA 2.317 58.373 56.048 0.013 0.000 1.291 467 H CB -0.449 29.329 29.762 0.028 0.000 1.369 467 H HN 0.319 nan 8.280 nan 0.000 0.492 468 A N -1.006 121.839 122.820 0.042 0.000 2.015 468 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 468 A C 2.620 180.174 177.584 -0.052 0.000 1.163 468 A CA 1.588 53.614 52.037 -0.018 0.000 0.646 468 A CB -0.867 18.165 19.000 0.052 0.000 0.806 468 A HN 0.475 nan 8.150 nan 0.000 0.448 469 S N 0.186 115.858 115.700 -0.046 0.000 2.355 469 S HA -0.157 4.312 4.470 -0.000 0.000 0.222 469 S C 1.968 176.501 174.600 -0.111 0.000 1.031 469 S CA 1.484 59.627 58.200 -0.096 0.000 0.993 469 S CB -0.460 62.683 63.200 -0.095 0.000 0.859 469 S HN 0.687 nan 8.310 nan 0.000 0.453 470 N N 1.369 120.013 118.700 -0.093 0.000 2.166 470 N HA -0.036 4.704 4.740 -0.000 0.000 0.186 470 N C 1.630 177.087 175.510 -0.089 0.000 1.019 470 N CA 0.884 53.883 53.050 -0.085 0.000 0.856 470 N CB -0.303 38.142 38.487 -0.069 0.000 0.993 470 N HN 0.272 nan 8.380 nan 0.000 0.426 471 K N 0.625 120.946 120.400 -0.132 0.000 2.057 471 K HA 0.025 4.345 4.320 -0.000 0.000 0.207 471 K C 2.038 178.631 176.600 -0.011 0.000 1.049 471 K CA 0.962 57.196 56.287 -0.088 0.000 0.931 471 K CB -0.957 31.466 32.500 -0.128 0.000 0.714 471 K HN 0.270 nan 8.250 nan 0.000 0.440 472 G N 0.683 109.465 108.800 -0.029 0.000 2.422 472 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 472 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 472 G C 1.503 176.426 174.900 0.038 0.000 1.140 472 G CA 0.428 45.527 45.100 -0.002 0.000 0.775 472 G HN 0.104 nan 8.290 nan 0.000 0.545 473 M N 0.263 119.856 119.600 -0.012 0.000 2.160 473 M HA 0.081 4.561 4.480 -0.000 0.000 0.264 473 M C 2.248 178.576 176.300 0.046 0.000 1.073 473 M CA 0.964 56.270 55.300 0.009 0.000 1.142 473 M CB -1.081 31.493 32.600 -0.043 0.000 1.358 473 M HN 0.395 nan 8.290 nan 0.000 0.422 474 E N -0.450 119.768 120.200 0.030 0.000 2.058 474 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 474 E C 2.193 178.828 176.600 0.058 0.000 0.997 474 E CA 1.373 57.790 56.400 0.029 0.000 0.801 474 E CB -0.179 29.531 29.700 0.016 0.000 0.746 474 E HN 0.456 nan 8.360 nan 0.000 0.450 475 H N 0.595 119.663 119.070 -0.004 0.000 2.353 475 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 475 H C 2.289 177.630 175.328 0.021 0.000 1.090 475 H CA 1.551 57.602 56.048 0.005 0.000 1.327 475 H CB -0.177 29.589 29.762 0.006 0.000 1.383 475 H HN 0.287 nan 8.280 nan 0.000 0.508 476 L N 0.985 122.369 121.223 0.268 0.000 2.079 476 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 476 L C 2.221 179.154 176.870 0.106 0.000 1.081 476 L CA 1.384 56.360 54.840 0.226 0.000 0.752 476 L CB -0.658 41.540 42.059 0.231 0.000 0.896 476 L HN 0.266 nan 8.230 nan 0.000 0.433 477 L N -0.742 120.514 121.223 0.056 0.000 2.341 477 L HA -0.001 4.339 4.340 -0.000 0.000 0.214 477 L C 1.412 178.266 176.870 -0.027 0.000 1.115 477 L CA 0.226 55.074 54.840 0.012 0.000 0.820 477 L CB -0.594 41.461 42.059 -0.007 0.000 0.944 477 L HN 0.278 nan 8.230 nan 0.000 0.452 478 N N -0.140 118.518 118.700 -0.071 0.000 2.501 478 N HA 0.049 4.789 4.740 -0.000 0.000 0.195 478 N C 0.244 175.673 175.510 -0.135 0.000 1.213 478 N CA 0.559 53.541 53.050 -0.114 0.000 0.864 478 N CB 0.181 38.566 38.487 -0.170 0.000 0.999 478 N HN 0.181 nan 8.380 nan 0.000 0.454 479 M N 0.903 120.448 119.600 -0.091 0.000 2.318 479 M HA 0.385 4.865 4.480 -0.000 0.000 0.347 479 M C 0.598 176.882 176.300 -0.027 0.000 1.175 479 M CA -0.365 54.894 55.300 -0.068 0.000 1.075 479 M CB 1.160 33.750 32.600 -0.017 0.000 1.614 479 M HN -0.021 nan 8.290 nan 0.000 0.456 488 Y N 2.404 122.592 120.300 -0.186 0.000 2.181 488 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 488 Y C 2.200 178.003 175.900 -0.161 0.000 1.146 488 Y CA 2.563 60.533 58.100 -0.216 0.000 1.164 488 Y CB -0.044 38.409 38.460 -0.011 0.000 0.982 488 Y HN 0.401 nan 8.280 nan 0.000 0.515 489 D N 0.052 120.417 120.400 -0.059 0.000 2.117 489 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 489 D C 2.323 178.521 176.300 -0.170 0.000 0.982 489 D CA 1.433 55.375 54.000 -0.097 0.000 0.828 489 D CB -0.389 40.417 40.800 0.009 0.000 0.967 489 D HN 0.404 nan 8.370 nan 0.000 0.464 490 L N 0.437 121.567 121.223 -0.155 0.000 2.083 490 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 490 L C 2.491 179.227 176.870 -0.223 0.000 1.083 490 L CA 0.447 55.194 54.840 -0.155 0.000 0.752 490 L CB -0.320 41.664 42.059 -0.125 0.000 0.899 490 L HN 0.064 nan 8.230 nan 0.000 0.433 491 L N -0.112 120.900 121.223 -0.353 0.000 2.017 491 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 491 L C 2.325 178.983 176.870 -0.353 0.000 1.073 491 L CA 1.711 56.297 54.840 -0.422 0.000 0.745 491 L CB -0.396 41.236 42.059 -0.711 0.000 0.894 491 L HN 0.102 nan 8.230 nan 0.000 0.432 492 L N -0.761 120.209 121.223 -0.423 0.000 2.131 492 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 492 L C 2.506 179.282 176.870 -0.156 0.000 1.092 492 L CA 1.403 56.067 54.840 -0.293 0.000 0.759 492 L CB -0.703 41.174 42.059 -0.304 0.000 0.903 492 L HN 0.418 nan 8.230 nan 0.000 0.435 493 E N 0.045 120.160 120.200 -0.143 0.000 2.051 493 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 493 E C 2.306 178.865 176.600 -0.068 0.000 0.991 493 E CA 1.268 57.616 56.400 -0.086 0.000 0.799 493 E CB -0.133 29.520 29.700 -0.079 0.000 0.748 493 E HN 0.480 nan 8.360 nan 0.000 0.449 494 M N 0.527 120.073 119.600 -0.091 0.000 2.213 494 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 494 M C 2.176 178.469 176.300 -0.011 0.000 1.062 494 M CA 1.135 56.397 55.300 -0.062 0.000 1.105 494 M CB -0.103 32.438 32.600 -0.098 0.000 1.385 494 M HN 0.137 nan 8.290 nan 0.000 0.417 495 L N -0.722 120.484 121.223 -0.028 0.000 2.131 495 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 495 L C 1.985 178.884 176.870 0.050 0.000 1.087 495 L CA 1.157 56.020 54.840 0.039 0.000 0.767 495 L CB -0.982 41.066 42.059 -0.017 0.000 0.917 495 L HN 0.334 nan 8.230 nan 0.000 0.441 496 N N 0.505 119.208 118.700 0.004 0.000 2.244 496 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 496 N C 1.818 177.339 175.510 0.019 0.000 1.016 496 N CA 1.294 54.347 53.050 0.004 0.000 0.866 496 N CB 0.066 38.546 38.487 -0.010 0.000 0.980 496 N HN 0.250 nan 8.380 nan 0.000 0.430 497 A N -0.185 122.652 122.820 0.027 0.000 1.933 497 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 497 A C 1.362 179.002 177.584 0.093 0.000 1.175 497 A CA 0.815 52.876 52.037 0.039 0.000 0.628 497 A CB -0.943 18.070 19.000 0.021 0.000 0.814 497 A HN 0.581 nan 8.150 nan 0.000 0.444 498 H N 0.000 119.067 119.070 -0.004 0.000 2.539 498 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 498 H CA 0.000 56.056 56.048 0.014 0.000 1.023 498 H CB 0.000 29.779 29.762 0.029 0.000 1.292 498 H HN 0.000 nan 8.280 nan 0.000 0.496