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 1x76_1_A DATA FIRST_RESID 263 DATA SEQUENCE LSPEQLVLTL LEAEPPHVLI SRPSAPFTEA SMMMSLTKLA DKELVHMISW DATA SEQUENCE AKKIPGFVEL SLFDQVRLLE SCWMEVLMMG LMWRSIDHPG KLIFAPDLVL DATA SEQUENCE DRDEGKCVEG ILEIFDMLLA TTSRFRELKL QHKEYLCVKA MILLNSSMXX DATA SEQUENCE XXXXXXXXDS SRKLAHLLNA VTDALVWVIA KSGISSQQQS MRLANLLMLL DATA SEQUENCE SHVRHASNKG MEHLLNMKCK NVVPVYDLLL EMLNA 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 263 L HA 0.000 nan 4.340 nan 0.000 0.249 263 L C 0.000 176.796 176.870 -0.123 0.000 1.165 263 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 263 L CB 0.000 42.014 42.059 -0.075 0.000 0.961 264 S N 4.028 119.632 115.700 -0.160 0.000 2.608 264 S HA 0.533 5.003 4.470 -0.000 0.000 0.261 264 S C -1.975 172.419 174.600 -0.343 0.000 1.314 264 S CA -0.394 57.662 58.200 -0.240 0.000 0.992 264 S CB 0.748 63.790 63.200 -0.262 0.000 0.935 264 S HN 0.608 nan 8.310 nan 0.000 0.564 265 P HA -0.091 nan 4.420 nan 0.000 0.216 265 P C 1.486 178.308 177.300 -0.797 0.000 1.153 265 P CA 1.346 64.102 63.100 -0.573 0.000 0.848 265 P CB -0.015 31.293 31.700 -0.653 0.000 0.787 266 E N -0.125 119.293 120.200 -1.302 0.000 2.118 266 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 266 E C 1.901 178.257 176.600 -0.407 0.000 0.992 266 E CA 1.141 56.896 56.400 -1.074 0.000 0.804 266 E CB -0.227 28.997 29.700 -0.794 0.000 0.741 266 E HN 0.300 nan 8.360 nan 0.000 0.458 267 Q N -0.234 119.370 119.800 -0.327 0.000 2.269 267 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 267 Q C 2.239 178.146 176.000 -0.155 0.000 0.946 267 Q CA 0.458 56.152 55.803 -0.182 0.000 0.877 267 Q CB 0.073 28.723 28.738 -0.146 0.000 0.963 267 Q HN 0.290 nan 8.270 nan 0.000 0.472 268 L N 0.277 121.386 121.223 -0.191 0.000 2.072 268 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 268 L C 2.036 178.836 176.870 -0.117 0.000 1.079 268 L CA 1.337 56.091 54.840 -0.143 0.000 0.752 268 L CB -0.430 41.539 42.059 -0.151 0.000 0.906 268 L HN -0.090 nan 8.230 nan 0.000 0.436 269 V N -0.597 119.245 119.914 -0.121 0.000 2.427 269 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 269 V C 2.539 178.600 176.094 -0.055 0.000 1.051 269 V CA 1.086 63.350 62.300 -0.060 0.000 1.048 269 V CB -0.650 31.196 31.823 0.038 0.000 0.666 269 V HN 0.328 nan 8.190 nan 0.000 0.456 270 L N 0.065 121.254 121.223 -0.057 0.000 2.083 270 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 270 L C 2.680 179.528 176.870 -0.037 0.000 1.083 270 L CA 2.378 57.197 54.840 -0.033 0.000 0.752 270 L CB -1.664 40.376 42.059 -0.032 0.000 0.899 270 L HN 0.412 nan 8.230 nan 0.000 0.433 271 T N -1.224 113.298 114.554 -0.054 0.000 2.867 271 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 271 T C 2.011 176.683 174.700 -0.047 0.000 1.057 271 T CA 0.896 62.966 62.100 -0.050 0.000 1.136 271 T CB 0.014 68.843 68.868 -0.064 0.000 0.874 271 T HN 0.210 nan 8.240 nan 0.000 0.466 272 L N 0.311 121.500 121.223 -0.056 0.000 2.072 272 L HA 0.041 4.381 4.340 -0.000 0.000 0.205 272 L C 2.475 179.338 176.870 -0.012 0.000 1.079 272 L CA 0.785 55.602 54.840 -0.037 0.000 0.752 272 L CB -0.565 41.454 42.059 -0.066 0.000 0.906 272 L HN 0.298 nan 8.230 nan 0.000 0.436 273 L N -0.057 121.139 121.223 -0.045 0.000 2.042 273 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 273 L C 2.456 179.342 176.870 0.026 0.000 1.076 273 L CA 1.807 56.630 54.840 -0.028 0.000 0.749 273 L CB -0.521 41.527 42.059 -0.018 0.000 0.893 273 L HN 0.167 nan 8.230 nan 0.000 0.432 274 E N -0.214 119.998 120.200 0.019 0.000 2.347 274 E HA -0.019 4.331 4.350 -0.000 0.000 0.196 274 E C 2.030 178.657 176.600 0.045 0.000 1.008 274 E CA 0.936 57.353 56.400 0.029 0.000 0.852 274 E CB -0.188 29.519 29.700 0.012 0.000 0.783 274 E HN 0.651 nan 8.360 nan 0.000 0.505 275 A N 0.786 123.646 122.820 0.067 0.000 2.132 275 A HA -0.020 4.300 4.320 -0.000 0.000 0.213 275 A C 0.924 178.668 177.584 0.266 0.000 1.154 275 A CA -0.082 52.035 52.037 0.133 0.000 0.753 275 A CB 0.094 19.130 19.000 0.061 0.000 0.826 275 A HN -0.069 nan 8.150 nan 0.000 0.469 276 E N 1.803 122.100 120.200 0.161 0.000 2.608 276 E HA 0.039 4.389 4.350 -0.000 0.000 0.259 276 E C -2.110 174.491 176.600 0.002 0.000 0.951 276 E CA -1.027 55.406 56.400 0.055 0.000 0.945 276 E CB 0.300 30.018 29.700 0.030 0.000 0.916 276 E HN 0.395 nan 8.360 nan 0.000 0.477 277 P HA 0.221 nan 4.420 nan 0.000 0.274 277 P C -2.374 174.777 177.300 -0.249 0.000 1.237 277 P CA -1.140 61.881 63.100 -0.131 0.000 0.793 277 P CB 0.016 31.643 31.700 -0.121 0.000 0.977 278 P HA 0.175 nan 4.420 nan 0.000 0.274 278 P C -0.459 176.658 177.300 -0.305 0.000 1.246 278 P CA -0.144 62.780 63.100 -0.294 0.000 0.795 278 P CB 0.293 31.839 31.700 -0.256 0.000 1.006 279 H N -1.074 117.943 119.070 -0.089 0.000 2.848 279 H HA 0.257 4.813 4.556 0.000 0.000 0.341 279 H C 0.056 175.360 175.328 -0.041 0.000 1.060 279 H CA 0.038 56.056 56.048 -0.050 0.000 1.444 279 H CB 0.230 29.976 29.762 -0.026 0.000 1.446 279 H HN 0.021 nan 8.280 nan 0.000 0.583 280 V N 4.714 124.686 119.914 0.096 0.000 2.581 280 V HA 0.315 4.435 4.120 -0.000 0.000 0.303 280 V C -0.447 175.705 176.094 0.096 0.000 1.041 280 V CA -0.783 61.578 62.300 0.102 0.000 0.907 280 V CB 1.521 33.424 31.823 0.133 0.000 0.994 280 V HN 0.397 nan 8.190 nan 0.000 0.442 281 L N 4.231 125.507 121.223 0.087 0.000 2.341 281 L HA 0.577 4.917 4.340 -0.000 0.000 0.267 281 L C 0.594 177.506 176.870 0.071 0.000 1.009 281 L CA -0.257 54.626 54.840 0.071 0.000 0.819 281 L CB 1.809 43.902 42.059 0.057 0.000 1.323 281 L HN 0.710 nan 8.230 nan 0.000 0.425 282 I N -2.433 118.178 120.570 0.067 0.000 3.928 282 I HA 0.291 4.461 4.170 -0.000 0.000 0.335 282 I C 0.040 176.194 176.117 0.062 0.000 1.325 282 I CA -0.217 61.121 61.300 0.065 0.000 1.107 282 I CB 0.165 38.206 38.000 0.069 0.000 1.014 282 I HN 0.591 nan 8.210 nan 0.000 0.400 283 S N 2.121 117.854 115.700 0.054 0.000 3.477 283 S HA -0.211 4.258 4.470 -0.000 0.000 0.426 283 S C 0.099 174.723 174.600 0.040 0.000 0.874 283 S CA 0.611 58.837 58.200 0.043 0.000 1.341 283 S CB -1.189 62.037 63.200 0.043 0.000 0.917 283 S HN 0.843 nan 8.310 nan 0.000 0.607 284 R N 1.413 121.935 120.500 0.037 0.000 2.502 284 R HA 0.457 4.797 4.340 -0.000 0.000 0.298 284 R C -3.130 173.170 176.300 -0.000 0.000 1.018 284 R CA -1.928 54.187 56.100 0.024 0.000 0.899 284 R CB 0.986 31.315 30.300 0.047 0.000 1.181 284 R HN 0.077 nan 8.270 nan 0.000 0.444 285 P HA -0.011 nan 4.420 nan 0.000 0.267 285 P C -0.590 176.675 177.300 -0.059 0.000 1.205 285 P CA -0.003 63.080 63.100 -0.029 0.000 0.765 285 P CB 1.158 32.842 31.700 -0.028 0.000 0.828 286 S N 2.133 117.802 115.700 -0.051 0.000 2.573 286 S HA 0.359 4.829 4.470 -0.000 0.000 0.297 286 S C -0.072 174.457 174.600 -0.118 0.000 1.280 286 S CA 0.658 58.813 58.200 -0.075 0.000 1.061 286 S CB -0.707 62.469 63.200 -0.040 0.000 0.812 286 S HN 0.665 nan 8.310 nan 0.000 0.500 287 A N 5.207 127.906 122.820 -0.202 0.000 2.550 287 A HA 0.607 4.927 4.320 -0.000 0.000 0.295 287 A C -3.092 174.270 177.584 -0.369 0.000 1.001 287 A CA -1.297 50.606 52.037 -0.223 0.000 0.660 287 A CB -0.202 18.681 19.000 -0.195 0.000 1.308 287 A HN 0.651 nan 8.150 nan 0.000 0.426 288 P HA 0.480 nan 4.420 nan 0.000 0.270 288 P C -0.941 176.155 177.300 -0.342 0.000 1.221 288 P CA 0.345 63.328 63.100 -0.196 0.000 0.788 288 P CB 0.097 31.755 31.700 -0.070 0.000 0.904 289 F N -0.381 119.577 119.950 0.013 0.000 2.480 289 F HA 0.474 5.002 4.527 0.000 0.000 0.329 289 F C 0.974 176.779 175.800 0.008 0.000 1.091 289 F CA -0.172 57.834 58.000 0.011 0.000 0.972 289 F CB 1.540 40.549 39.000 0.014 0.000 1.150 289 F HN 0.215 nan 8.300 nan 0.000 0.467 290 T N -2.012 112.675 114.554 0.222 0.000 2.910 290 T HA 0.305 4.655 4.350 -0.000 0.000 0.287 290 T C 0.803 175.572 174.700 0.115 0.000 1.050 290 T CA -0.657 61.517 62.100 0.123 0.000 1.011 290 T CB 1.597 70.509 68.868 0.073 0.000 1.195 290 T HN 0.719 nan 8.240 nan 0.000 0.540 291 E N -0.053 120.187 120.200 0.067 0.000 2.153 291 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 291 E C 2.032 178.666 176.600 0.057 0.000 0.988 291 E CA 1.234 57.662 56.400 0.047 0.000 0.811 291 E CB -0.428 29.289 29.700 0.029 0.000 0.746 291 E HN 0.730 nan 8.360 nan 0.000 0.466 292 A N 0.612 123.471 122.820 0.064 0.000 1.878 292 A HA -0.096 4.224 4.320 -0.000 0.000 0.213 292 A C 2.276 179.916 177.584 0.093 0.000 1.192 292 A CA 1.307 53.384 52.037 0.066 0.000 0.619 292 A CB -0.482 18.549 19.000 0.051 0.000 0.837 292 A HN 0.384 nan 8.150 nan 0.000 0.446 293 S N -0.736 115.037 115.700 0.123 0.000 2.447 293 S HA -0.090 4.380 4.470 -0.000 0.000 0.233 293 S C 1.933 176.696 174.600 0.271 0.000 1.006 293 S CA 1.422 59.728 58.200 0.177 0.000 0.957 293 S CB -0.404 62.889 63.200 0.155 0.000 0.773 293 S HN 0.546 nan 8.310 nan 0.000 0.507 294 M N 0.441 120.163 119.600 0.202 0.000 2.171 294 M HA 0.102 4.582 4.480 -0.000 0.000 0.260 294 M C 1.959 178.237 176.300 -0.036 0.000 1.087 294 M CA 1.228 56.536 55.300 0.014 0.000 1.154 294 M CB -0.132 32.406 32.600 -0.103 0.000 1.331 294 M HN 0.194 nan 8.290 nan 0.000 0.431 295 M N 0.496 120.102 119.600 0.010 0.000 2.149 295 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 295 M C 2.269 178.601 176.300 0.054 0.000 1.064 295 M CA 1.745 57.061 55.300 0.027 0.000 1.102 295 M CB -1.369 31.268 32.600 0.063 0.000 1.369 295 M HN 0.568 nan 8.290 nan 0.000 0.408 296 M N -0.551 119.101 119.600 0.088 0.000 2.132 296 M HA -0.036 4.444 4.480 -0.000 0.000 0.263 296 M C 2.052 178.412 176.300 0.100 0.000 1.065 296 M CA 1.933 57.313 55.300 0.135 0.000 1.122 296 M CB -0.909 31.773 32.600 0.137 0.000 1.365 296 M HN -0.010 nan 8.290 nan 0.000 0.411 297 S N 0.918 116.662 115.700 0.073 0.000 2.368 297 S HA 0.048 4.518 4.470 -0.000 0.000 0.224 297 S C 1.906 176.471 174.600 -0.058 0.000 1.029 297 S CA 1.578 59.804 58.200 0.042 0.000 0.988 297 S CB -0.611 62.654 63.200 0.109 0.000 0.838 297 S HN 0.584 nan 8.310 nan 0.000 0.462 298 L N 1.319 122.470 121.223 -0.121 0.000 2.046 298 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 298 L C 2.935 179.746 176.870 -0.099 0.000 1.077 298 L CA 1.632 56.375 54.840 -0.162 0.000 0.747 298 L CB -1.234 40.697 42.059 -0.213 0.000 0.896 298 L HN 0.487 nan 8.230 nan 0.000 0.432 299 T N -2.741 111.755 114.554 -0.097 0.000 2.857 299 T HA -0.224 4.126 4.350 -0.000 0.000 0.266 299 T C 1.867 176.208 174.700 -0.598 0.000 1.048 299 T CA 1.075 63.059 62.100 -0.193 0.000 1.139 299 T CB -0.187 68.666 68.868 -0.025 0.000 0.874 299 T HN 0.212 nan 8.240 nan 0.000 0.455 300 K N 0.379 120.438 120.400 -0.568 0.000 2.097 300 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 300 K C 2.269 178.678 176.600 -0.317 0.000 1.050 300 K CA 1.065 56.963 56.287 -0.649 0.000 0.938 300 K CB -0.290 32.145 32.500 -0.108 0.000 0.718 300 K HN 0.324 nan 8.250 nan 0.000 0.442 301 L N 0.936 122.061 121.223 -0.163 0.000 2.072 301 L HA -0.000 4.340 4.340 -0.000 0.000 0.205 301 L C 2.197 179.039 176.870 -0.047 0.000 1.079 301 L CA 1.960 56.768 54.840 -0.054 0.000 0.752 301 L CB -0.709 41.355 42.059 0.008 0.000 0.906 301 L HN 0.180 nan 8.230 nan 0.000 0.436 302 A N -0.600 122.183 122.820 -0.062 0.000 1.908 302 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 302 A C 2.078 179.616 177.584 -0.076 0.000 1.181 302 A CA 2.048 54.087 52.037 0.004 0.000 0.627 302 A CB -1.136 17.907 19.000 0.071 0.000 0.818 302 A HN 0.609 nan 8.150 nan 0.000 0.445 303 D N -0.722 119.554 120.400 -0.207 0.000 2.097 303 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 303 D C 1.993 178.220 176.300 -0.123 0.000 0.989 303 D CA 1.737 55.620 54.000 -0.193 0.000 0.827 303 D CB -0.081 40.556 40.800 -0.271 0.000 0.966 303 D HN 0.448 nan 8.370 nan 0.000 0.456 304 K N 0.003 120.341 120.400 -0.103 0.000 2.057 304 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 304 K C 2.219 178.778 176.600 -0.068 0.000 1.049 304 K CA 1.244 57.483 56.287 -0.080 0.000 0.931 304 K CB -0.104 32.392 32.500 -0.005 0.000 0.714 304 K HN 0.336 nan 8.250 nan 0.000 0.440 305 E N 0.819 121.033 120.200 0.024 0.000 2.150 305 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 305 E C 2.076 178.707 176.600 0.052 0.000 0.985 305 E CA 0.616 57.072 56.400 0.094 0.000 0.814 305 E CB -0.036 29.718 29.700 0.090 0.000 0.752 305 E HN 0.246 nan 8.360 nan 0.000 0.466 306 L N 0.515 121.732 121.223 -0.010 0.000 2.046 306 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 306 L C 2.442 179.291 176.870 -0.035 0.000 1.077 306 L CA 0.779 55.601 54.840 -0.030 0.000 0.747 306 L CB -0.331 41.644 42.059 -0.140 0.000 0.896 306 L HN 0.057 nan 8.230 nan 0.000 0.432 307 V N -0.900 118.950 119.914 -0.106 0.000 2.287 307 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 307 V C 2.480 178.525 176.094 -0.082 0.000 1.053 307 V CA 1.739 63.957 62.300 -0.137 0.000 1.027 307 V CB -0.844 30.825 31.823 -0.257 0.000 0.646 307 V HN 0.467 nan 8.190 nan 0.000 0.447 308 H N -1.111 117.980 119.070 0.035 0.000 2.423 308 H HA -0.062 4.494 4.556 -0.000 0.000 0.297 308 H C 2.159 177.543 175.328 0.095 0.000 1.075 308 H CA 1.745 57.823 56.048 0.050 0.000 1.342 308 H CB -0.249 29.526 29.762 0.021 0.000 1.395 308 H HN 0.376 nan 8.280 nan 0.000 0.530 309 M N 0.206 119.925 119.600 0.198 0.000 2.175 309 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 309 M C 1.572 178.052 176.300 0.300 0.000 1.063 309 M CA 1.138 56.586 55.300 0.245 0.000 1.119 309 M CB 0.119 32.822 32.600 0.173 0.000 1.377 309 M HN 0.050 nan 8.290 nan 0.000 0.415 310 I N -0.041 120.628 120.570 0.166 0.000 2.226 310 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 310 I C 2.383 178.563 176.117 0.106 0.000 1.100 310 I CA 1.287 62.657 61.300 0.117 0.000 1.374 310 I CB -1.774 36.271 38.000 0.076 0.000 1.057 310 I HN 0.271 nan 8.210 nan 0.000 0.413 311 S N -0.007 115.774 115.700 0.134 0.000 2.382 311 S HA -0.220 4.250 4.470 -0.000 0.000 0.228 311 S C 1.675 176.344 174.600 0.115 0.000 1.027 311 S CA 1.242 59.513 58.200 0.119 0.000 0.991 311 S CB -0.498 62.791 63.200 0.148 0.000 0.823 311 S HN 0.646 nan 8.310 nan 0.000 0.469 312 W N 2.773 124.053 121.300 -0.033 0.000 2.354 312 W HA -0.145 4.515 4.660 0.000 0.000 0.315 312 W C 2.374 178.794 176.519 -0.164 0.000 1.206 312 W CA 1.304 58.599 57.345 -0.083 0.000 1.290 312 W CB -0.878 28.531 29.460 -0.084 0.000 1.152 312 W HN 0.214 nan 8.180 nan 0.000 0.489 313 A N 0.853 123.331 122.820 -0.571 0.000 1.908 313 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 313 A C 1.943 179.052 177.584 -0.791 0.000 1.181 313 A CA 2.197 53.510 52.037 -1.207 0.000 0.627 313 A CB -0.820 17.462 19.000 -1.197 0.000 0.818 313 A HN 0.446 nan 8.150 nan 0.000 0.445 314 K N -0.406 119.846 120.400 -0.247 0.000 2.362 314 K HA -0.053 4.267 4.320 -0.000 0.000 0.200 314 K C 1.498 178.070 176.600 -0.046 0.000 1.046 314 K CA 1.176 57.484 56.287 0.036 0.000 0.952 314 K CB -0.050 32.498 32.500 0.080 0.000 0.753 314 K HN 0.399 nan 8.250 nan 0.000 0.466 315 K N 0.532 120.836 120.400 -0.160 0.000 2.404 315 K HA 0.144 4.464 4.320 -0.000 0.000 0.194 315 K C 0.092 176.584 176.600 -0.180 0.000 1.023 315 K CA 0.064 56.276 56.287 -0.125 0.000 1.094 315 K CB 0.323 32.774 32.500 -0.082 0.000 0.841 315 K HN 0.085 nan 8.250 nan 0.000 0.523 316 I N 3.172 123.568 120.570 -0.291 0.000 2.396 316 I HA 0.094 4.264 4.170 -0.000 0.000 0.289 316 I C -2.282 173.771 176.117 -0.108 0.000 1.056 316 I CA -2.437 58.700 61.300 -0.272 0.000 1.365 316 I CB 0.667 38.395 38.000 -0.454 0.000 1.407 316 I HN -0.258 nan 8.210 nan 0.000 0.509 317 P HA -0.041 nan 4.420 nan 0.000 0.260 317 P C 0.871 178.170 177.300 -0.002 0.000 1.172 317 P CA 0.945 64.024 63.100 -0.035 0.000 0.760 317 P CB 0.460 32.133 31.700 -0.045 0.000 0.773 318 G N 2.783 111.594 108.800 0.018 0.000 2.268 318 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.240 318 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.240 318 G C 0.897 175.822 174.900 0.041 0.000 1.010 318 G CA 0.201 45.318 45.100 0.029 0.000 0.618 318 G HN 0.484 nan 8.290 nan 0.000 0.516 319 F N 2.357 122.252 119.950 -0.092 0.000 2.095 319 F HA -0.079 4.448 4.527 0.000 0.000 0.298 319 F C 2.747 178.506 175.800 -0.070 0.000 1.104 319 F CA 3.056 60.995 58.000 -0.102 0.000 1.232 319 F CB -0.379 38.522 39.000 -0.165 0.000 0.987 319 F HN 0.508 nan 8.300 nan 0.000 0.475 320 V N -2.263 117.628 119.914 -0.037 0.000 3.305 320 V HA -0.085 4.035 4.120 -0.000 0.000 0.269 320 V C 1.661 177.682 176.094 -0.121 0.000 1.157 320 V CA 1.558 63.794 62.300 -0.107 0.000 1.157 320 V CB -0.821 30.999 31.823 -0.005 0.000 0.772 320 V HN 0.205 nan 8.190 nan 0.000 0.498 321 E N 0.368 120.504 120.200 -0.105 0.000 2.442 321 E HA 0.300 4.650 4.350 -0.000 0.000 0.195 321 E C 0.765 177.302 176.600 -0.105 0.000 1.030 321 E CA 0.075 56.428 56.400 -0.079 0.000 0.869 321 E CB -0.107 29.566 29.700 -0.044 0.000 0.857 321 E HN 0.694 nan 8.360 nan 0.000 0.505 322 L N 0.859 121.974 121.223 -0.181 0.000 2.466 322 L HA 0.165 4.505 4.340 -0.000 0.000 0.257 322 L C 0.754 177.531 176.870 -0.156 0.000 1.189 322 L CA -0.589 54.143 54.840 -0.179 0.000 0.813 322 L CB 0.564 42.449 42.059 -0.290 0.000 1.118 322 L HN 0.016 nan 8.230 nan 0.000 0.471 323 S N 0.967 116.618 115.700 -0.082 0.000 2.573 323 S HA 0.015 4.485 4.470 -0.000 0.000 0.277 323 S C 1.029 175.599 174.600 -0.050 0.000 1.346 323 S CA -0.677 57.506 58.200 -0.028 0.000 1.034 323 S CB 0.824 64.055 63.200 0.052 0.000 0.879 323 S HN 0.616 nan 8.310 nan 0.000 0.528 324 L N 1.431 122.645 121.223 -0.016 0.000 2.191 324 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 324 L C 1.829 178.710 176.870 0.018 0.000 1.103 324 L CA 1.824 56.650 54.840 -0.023 0.000 0.769 324 L CB -1.219 40.845 42.059 0.008 0.000 0.908 324 L HN 0.922 nan 8.230 nan 0.000 0.438 325 F N 1.028 120.946 119.950 -0.054 0.000 2.146 325 F HA -0.202 4.325 4.527 0.000 0.000 0.298 325 F C 2.105 177.887 175.800 -0.031 0.000 1.096 325 F CA 1.703 59.684 58.000 -0.030 0.000 1.275 325 F CB -0.112 38.875 39.000 -0.022 0.000 1.008 325 F HN 0.145 nan 8.300 nan 0.000 0.480 326 D N -0.081 120.275 120.400 -0.072 0.000 2.123 326 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 326 D C 2.250 178.431 176.300 -0.200 0.000 0.976 326 D CA 1.132 55.036 54.000 -0.160 0.000 0.831 326 D CB -0.440 40.331 40.800 -0.049 0.000 0.974 326 D HN 0.444 nan 8.370 nan 0.000 0.469 327 Q N 0.205 119.850 119.800 -0.258 0.000 2.061 327 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 327 Q C 2.321 178.310 176.000 -0.017 0.000 0.984 327 Q CA 0.977 56.596 55.803 -0.306 0.000 0.846 327 Q CB -0.035 28.432 28.738 -0.451 0.000 0.902 327 Q HN 0.157 nan 8.270 nan 0.000 0.421 328 V N 1.680 121.541 119.914 -0.088 0.000 2.358 328 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 328 V C 2.414 178.454 176.094 -0.090 0.000 1.047 328 V CA 2.225 64.489 62.300 -0.061 0.000 1.035 328 V CB -0.673 31.097 31.823 -0.088 0.000 0.658 328 V HN 0.442 nan 8.190 nan 0.000 0.452 329 R N 0.480 120.835 120.500 -0.241 0.000 2.075 329 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 329 R C 2.211 178.485 176.300 -0.043 0.000 1.126 329 R CA 1.666 57.636 56.100 -0.216 0.000 0.963 329 R CB -0.749 29.301 30.300 -0.416 0.000 0.858 329 R HN 0.381 nan 8.270 nan 0.000 0.435 330 L N 0.943 122.172 121.223 0.009 0.000 2.017 330 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 330 L C 2.634 179.596 176.870 0.152 0.000 1.073 330 L CA 1.237 56.139 54.840 0.103 0.000 0.745 330 L CB -0.442 41.731 42.059 0.190 0.000 0.894 330 L HN 0.188 nan 8.230 nan 0.000 0.432 331 L N -0.646 120.688 121.223 0.185 0.000 2.109 331 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 331 L C 2.492 179.519 176.870 0.261 0.000 1.086 331 L CA 1.077 56.045 54.840 0.214 0.000 0.760 331 L CB -0.368 41.811 42.059 0.199 0.000 0.910 331 L HN 0.274 nan 8.230 nan 0.000 0.437 332 E N -0.358 119.959 120.200 0.196 0.000 2.204 332 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 332 E C 2.186 178.990 176.600 0.341 0.000 0.989 332 E CA 1.416 57.975 56.400 0.264 0.000 0.824 332 E CB 0.058 29.834 29.700 0.126 0.000 0.756 332 E HN 0.536 nan 8.360 nan 0.000 0.477 333 S N 0.009 115.825 115.700 0.195 0.000 2.470 333 S HA -0.055 4.415 4.470 -0.000 0.000 0.222 333 S C 2.245 176.874 174.600 0.048 0.000 1.024 333 S CA 0.427 58.692 58.200 0.109 0.000 0.931 333 S CB -0.136 63.102 63.200 0.063 0.000 0.791 333 S HN 0.486 nan 8.310 nan 0.000 0.513 334 C N 1.206 120.567 119.300 0.102 0.000 2.926 334 C HA 0.412 4.872 4.460 -0.000 0.000 0.272 334 C C 2.526 177.549 174.990 0.056 0.000 1.249 334 C CA -0.482 58.567 59.018 0.052 0.000 1.691 334 C CB -1.736 26.064 27.740 0.100 0.000 1.983 334 C HN 0.782 nan 8.230 nan 0.000 0.615 335 W N 1.952 123.286 121.300 0.057 0.000 2.304 335 W HA -0.291 4.369 4.660 -0.000 0.000 0.315 335 W C 1.986 178.525 176.519 0.032 0.000 1.233 335 W CA 1.740 59.114 57.345 0.049 0.000 1.261 335 W CB -1.424 28.064 29.460 0.048 0.000 1.150 335 W HN 0.353 nan 8.180 nan 0.000 0.494 336 M N 2.169 121.318 119.600 -0.751 0.000 2.132 336 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 336 M C 2.107 178.259 176.300 -0.246 0.000 1.065 336 M CA 2.190 57.090 55.300 -0.668 0.000 1.122 336 M CB -0.785 31.208 32.600 -1.012 0.000 1.365 336 M HN 0.128 nan 8.290 nan 0.000 0.411 337 E N -1.075 119.010 120.200 -0.191 0.000 2.110 337 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 337 E C 1.934 178.516 176.600 -0.031 0.000 0.988 337 E CA 1.580 57.935 56.400 -0.074 0.000 0.804 337 E CB -0.397 29.281 29.700 -0.037 0.000 0.745 337 E HN 0.386 nan 8.360 nan 0.000 0.458 338 V N 1.640 121.543 119.914 -0.018 0.000 2.427 338 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 338 V C 2.288 178.347 176.094 -0.058 0.000 1.051 338 V CA 1.315 63.585 62.300 -0.050 0.000 1.048 338 V CB -0.425 31.370 31.823 -0.047 0.000 0.666 338 V HN 0.261 nan 8.190 nan 0.000 0.456 339 L N -1.171 120.054 121.223 0.004 0.000 2.056 339 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 339 L C 2.499 179.367 176.870 -0.003 0.000 1.078 339 L CA 1.756 56.614 54.840 0.029 0.000 0.749 339 L CB -0.384 41.746 42.059 0.119 0.000 0.901 339 L HN 0.315 nan 8.230 nan 0.000 0.433 340 M N -1.538 118.052 119.600 -0.015 0.000 2.254 340 M HA -0.200 4.280 4.480 -0.000 0.000 0.265 340 M C 2.218 178.511 176.300 -0.013 0.000 1.066 340 M CA 1.378 56.662 55.300 -0.027 0.000 1.123 340 M CB -0.133 32.458 32.600 -0.015 0.000 1.388 340 M HN 0.220 nan 8.290 nan 0.000 0.425 341 M N 0.361 119.967 119.600 0.010 0.000 2.175 341 M HA 0.002 4.482 4.480 -0.000 0.000 0.264 341 M C 1.953 178.311 176.300 0.097 0.000 1.063 341 M CA 1.733 57.059 55.300 0.044 0.000 1.119 341 M CB -0.903 31.711 32.600 0.023 0.000 1.377 341 M HN 0.208 nan 8.290 nan 0.000 0.415 342 G N -0.039 108.806 108.800 0.075 0.000 2.408 342 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 342 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 342 G C 1.404 176.297 174.900 -0.013 0.000 1.150 342 G CA 1.003 46.165 45.100 0.104 0.000 0.776 342 G HN 0.505 nan 8.290 nan 0.000 0.542 343 L N 0.416 121.583 121.223 -0.093 0.000 2.046 343 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 343 L C 2.735 179.465 176.870 -0.233 0.000 1.077 343 L CA 1.776 56.471 54.840 -0.240 0.000 0.747 343 L CB -0.380 41.450 42.059 -0.381 0.000 0.896 343 L HN 0.237 nan 8.230 nan 0.000 0.432 344 M N -1.965 117.555 119.600 -0.132 0.000 2.175 344 M HA -0.218 4.262 4.480 -0.000 0.000 0.264 344 M C 2.197 178.428 176.300 -0.114 0.000 1.063 344 M CA 1.916 57.164 55.300 -0.087 0.000 1.119 344 M CB -0.734 31.890 32.600 0.040 0.000 1.377 344 M HN 0.603 nan 8.290 nan 0.000 0.415 345 W N 1.896 123.005 121.300 -0.319 0.000 2.402 345 W HA -0.115 4.545 4.660 0.000 0.000 0.286 345 W C 1.713 178.021 176.519 -0.352 0.000 1.221 345 W CA 1.157 58.220 57.345 -0.470 0.000 1.257 345 W CB -0.196 28.639 29.460 -1.041 0.000 1.120 345 W HN 0.168 nan 8.180 nan 0.000 0.551 346 R N 0.021 120.264 120.500 -0.428 0.000 2.193 346 R HA -0.036 4.304 4.340 -0.000 0.000 0.213 346 R C 2.130 178.204 176.300 -0.376 0.000 1.055 346 R CA 1.430 57.274 56.100 -0.427 0.000 0.995 346 R CB -0.289 29.868 30.300 -0.238 0.000 0.893 346 R HN -0.005 nan 8.270 nan 0.000 0.459 347 S N 0.746 116.255 115.700 -0.317 0.000 2.548 347 S HA 0.079 4.549 4.470 -0.000 0.000 0.215 347 S C 1.651 176.163 174.600 -0.146 0.000 0.976 347 S CA -0.108 57.961 58.200 -0.218 0.000 0.908 347 S CB 0.131 63.190 63.200 -0.234 0.000 0.781 347 S HN 0.232 nan 8.310 nan 0.000 0.519 348 I N 2.155 122.572 120.570 -0.255 0.000 2.194 348 I HA -0.244 3.926 4.170 -0.000 0.000 0.246 348 I C 0.804 176.802 176.117 -0.197 0.000 1.093 348 I CA 1.478 62.642 61.300 -0.226 0.000 1.355 348 I CB 0.071 37.853 38.000 -0.364 0.000 1.046 348 I HN 0.129 nan 8.210 nan 0.000 0.413 349 D N -0.634 119.631 120.400 -0.225 0.000 2.325 349 D HA 0.039 4.679 4.640 -0.000 0.000 0.225 349 D C -0.233 175.783 176.300 -0.473 0.000 1.096 349 D CA 0.483 54.297 54.000 -0.311 0.000 0.844 349 D CB -0.057 40.505 40.800 -0.396 0.000 0.925 349 D HN 0.479 nan 8.370 nan 0.000 0.513 350 H N 0.115 119.086 119.070 -0.165 0.000 2.379 350 H HA 0.215 4.771 4.556 -0.000 0.000 0.229 350 H C -2.278 172.988 175.328 -0.102 0.000 1.423 350 H CA -1.702 54.272 56.048 -0.124 0.000 1.375 350 H CB 0.546 30.231 29.762 -0.128 0.000 1.592 350 H HN -0.059 nan 8.280 nan 0.000 0.507 351 P HA -0.048 nan 4.420 nan 0.000 0.263 351 P C 1.195 178.491 177.300 -0.007 0.000 1.168 351 P CA 1.595 64.680 63.100 -0.026 0.000 0.759 351 P CB 0.871 32.548 31.700 -0.039 0.000 0.782 352 G N 2.090 110.885 108.800 -0.009 0.000 2.205 352 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.261 352 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.261 352 G C -0.010 174.889 174.900 -0.002 0.000 0.980 352 G CA 0.395 45.496 45.100 0.002 0.000 0.632 352 G HN 0.615 nan 8.290 nan 0.000 0.533 353 K N -0.516 119.874 120.400 -0.018 0.000 2.318 353 K HA 0.760 5.080 4.320 -0.000 0.000 0.249 353 K C -0.366 176.155 176.600 -0.132 0.000 0.942 353 K CA -0.848 55.413 56.287 -0.045 0.000 0.808 353 K CB 2.064 34.556 32.500 -0.013 0.000 1.189 353 K HN 0.072 nan 8.250 nan 0.000 0.428 354 L N 3.830 124.938 121.223 -0.191 0.000 2.295 354 L HA 0.362 4.702 4.340 -0.000 0.000 0.281 354 L C -0.494 176.171 176.870 -0.341 0.000 1.018 354 L CA -0.748 53.861 54.840 -0.386 0.000 0.841 354 L CB 0.818 42.529 42.059 -0.579 0.000 1.218 354 L HN 0.480 nan 8.230 nan 0.000 0.424 355 I N 3.710 124.058 120.570 -0.371 0.000 2.213 355 I HA -0.003 4.167 4.170 -0.000 0.000 0.295 355 I C 0.966 176.924 176.117 -0.265 0.000 1.172 355 I CA 0.249 61.380 61.300 -0.282 0.000 1.443 355 I CB -0.621 37.163 38.000 -0.359 0.000 1.491 355 I HN 0.568 nan 8.210 nan 0.000 0.652 356 F N 2.875 122.731 119.950 -0.158 0.000 2.171 356 F HA 0.018 4.545 4.527 -0.000 0.000 0.300 356 F C 1.404 177.161 175.800 -0.071 0.000 1.090 356 F CA 0.946 58.877 58.000 -0.116 0.000 1.293 356 F CB 0.065 38.993 39.000 -0.120 0.000 1.013 356 F HN 0.516 nan 8.300 nan 0.000 0.486 357 A N -2.145 120.740 122.820 0.109 0.000 2.567 357 A HA 0.450 4.770 4.320 -0.000 0.000 0.291 357 A C -2.151 175.450 177.584 0.028 0.000 1.048 357 A CA -1.042 51.033 52.037 0.063 0.000 0.661 357 A CB 0.050 19.106 19.000 0.093 0.000 1.288 357 A HN -0.170 nan 8.150 nan 0.000 0.424 358 P HA -0.179 nan 4.420 nan 0.000 0.216 358 P C 0.397 177.706 177.300 0.016 0.000 1.157 358 P CA 2.139 65.229 63.100 -0.016 0.000 0.880 358 P CB 0.045 31.734 31.700 -0.018 0.000 0.791 359 D N -1.860 118.568 120.400 0.046 0.000 2.336 359 D HA 0.096 4.736 4.640 -0.000 0.000 0.228 359 D C 0.191 176.571 176.300 0.134 0.000 1.120 359 D CA 0.010 54.053 54.000 0.071 0.000 0.839 359 D CB -0.407 40.428 40.800 0.059 0.000 0.932 359 D HN 0.113 nan 8.370 nan 0.000 0.509 360 L N 0.735 122.038 121.223 0.132 0.000 2.475 360 L HA 0.300 4.640 4.340 -0.000 0.000 0.253 360 L C -1.610 175.346 176.870 0.144 0.000 1.483 360 L CA -0.764 54.176 54.840 0.166 0.000 0.869 360 L CB 1.425 43.552 42.059 0.113 0.000 1.086 360 L HN -0.214 nan 8.230 nan 0.000 0.514 361 V N 4.105 124.101 119.914 0.137 0.000 2.347 361 V HA 0.482 4.602 4.120 -0.000 0.000 0.280 361 V C 0.127 176.282 176.094 0.101 0.000 1.021 361 V CA -0.398 61.953 62.300 0.086 0.000 0.847 361 V CB 1.525 33.364 31.823 0.026 0.000 0.990 361 V HN 0.403 nan 8.190 nan 0.000 0.444 362 L N 3.626 124.900 121.223 0.085 0.000 2.325 362 L HA 0.625 4.965 4.340 -0.000 0.000 0.278 362 L C -0.345 176.567 176.870 0.070 0.000 1.023 362 L CA -0.594 54.281 54.840 0.059 0.000 0.811 362 L CB 1.974 44.043 42.059 0.016 0.000 1.249 362 L HN 0.516 nan 8.230 nan 0.000 0.431 363 D N 0.378 120.849 120.400 0.119 0.000 2.229 363 D HA 0.202 4.842 4.640 -0.000 0.000 0.249 363 D C 0.963 177.378 176.300 0.191 0.000 1.027 363 D CA -0.408 53.662 54.000 0.116 0.000 0.923 363 D CB 1.551 42.414 40.800 0.105 0.000 1.174 363 D HN 0.366 nan 8.370 nan 0.000 0.443 364 R N 1.404 122.005 120.500 0.168 0.000 2.091 364 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 364 R C 0.506 176.909 176.300 0.172 0.000 1.136 364 R CA 1.507 57.743 56.100 0.226 0.000 0.959 364 R CB 0.006 30.390 30.300 0.140 0.000 0.856 364 R HN 0.579 nan 8.270 nan 0.000 0.437 365 D N 0.163 120.631 120.400 0.113 0.000 2.371 365 D HA -0.094 4.546 4.640 -0.000 0.000 0.221 365 D C 0.982 177.324 176.300 0.070 0.000 0.986 365 D CA 0.791 54.835 54.000 0.073 0.000 0.899 365 D CB 0.148 40.984 40.800 0.060 0.000 0.902 365 D HN 0.490 nan 8.370 nan 0.000 0.530 366 E N 0.109 120.374 120.200 0.109 0.000 2.442 366 E HA 0.031 4.381 4.350 -0.000 0.000 0.195 366 E C 1.934 178.550 176.600 0.028 0.000 1.030 366 E CA 0.029 56.488 56.400 0.098 0.000 0.869 366 E CB 0.236 30.023 29.700 0.146 0.000 0.857 366 E HN 0.146 nan 8.360 nan 0.000 0.505 367 G N 1.604 110.390 108.800 -0.023 0.000 2.848 367 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.208 367 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.208 367 G C 1.353 176.085 174.900 -0.280 0.000 1.152 367 G CA -0.000 44.852 45.100 -0.413 0.000 0.789 367 G HN 0.077 nan 8.290 nan 0.000 0.531 368 K N -0.297 120.034 120.400 -0.114 0.000 2.418 368 K HA 0.048 4.368 4.320 -0.000 0.000 0.195 368 K C 1.630 178.199 176.600 -0.050 0.000 1.035 368 K CA 0.157 56.402 56.287 -0.071 0.000 1.003 368 K CB 0.036 32.521 32.500 -0.025 0.000 0.793 368 K HN 0.285 nan 8.250 nan 0.000 0.494 369 C N 1.087 120.360 119.300 -0.046 0.000 2.576 369 C HA 0.102 4.561 4.460 -0.000 0.000 0.267 369 C C 0.705 175.678 174.990 -0.027 0.000 1.364 369 C CA -0.246 58.763 59.018 -0.015 0.000 1.723 369 C CB -0.605 27.148 27.740 0.022 0.000 1.778 369 C HN -0.007 nan 8.230 nan 0.000 0.572 370 V N 1.008 120.881 119.914 -0.069 0.000 2.524 370 V HA 0.238 4.358 4.120 -0.000 0.000 0.297 370 V C -0.214 175.865 176.094 -0.025 0.000 1.035 370 V CA -0.672 61.603 62.300 -0.041 0.000 0.867 370 V CB 1.586 33.371 31.823 -0.064 0.000 1.004 370 V HN 0.305 nan 8.190 nan 0.000 0.426 371 E N 2.951 123.159 120.200 0.014 0.000 2.417 371 E HA 0.344 4.694 4.350 -0.000 0.000 0.261 371 E C 1.306 177.968 176.600 0.103 0.000 1.000 371 E CA 1.209 57.621 56.400 0.020 0.000 0.919 371 E CB 0.599 30.297 29.700 -0.002 0.000 0.955 371 E HN 1.113 nan 8.360 nan 0.000 0.455 372 G N 4.243 113.084 108.800 0.068 0.000 2.199 372 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.254 372 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.254 372 G C 0.745 175.682 174.900 0.061 0.000 0.982 372 G CA 0.337 45.516 45.100 0.132 0.000 0.632 372 G HN 0.642 nan 8.290 nan 0.000 0.529 373 I N -0.147 120.347 120.570 -0.127 0.000 3.035 373 I HA 0.198 4.368 4.170 -0.000 0.000 0.271 373 I C 2.422 178.244 176.117 -0.492 0.000 1.190 373 I CA 0.836 61.851 61.300 -0.475 0.000 1.472 373 I CB 0.049 37.638 38.000 -0.686 0.000 1.116 373 I HN 0.244 nan 8.210 nan 0.000 0.443 374 L N 1.139 122.141 121.223 -0.367 0.000 2.127 374 L HA -0.248 4.092 4.340 -0.000 0.000 0.211 374 L C 2.261 179.091 176.870 -0.067 0.000 1.089 374 L CA 1.915 56.606 54.840 -0.247 0.000 0.757 374 L CB -0.659 41.321 42.059 -0.132 0.000 0.899 374 L HN 0.290 nan 8.230 nan 0.000 0.434 375 E N -0.248 119.921 120.200 -0.051 0.000 2.051 375 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 375 E C 2.201 178.833 176.600 0.054 0.000 0.991 375 E CA 1.855 58.263 56.400 0.013 0.000 0.799 375 E CB -0.207 29.502 29.700 0.015 0.000 0.748 375 E HN 0.649 nan 8.360 nan 0.000 0.449 376 I N 0.324 120.917 120.570 0.039 0.000 2.315 376 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 376 I C 2.155 178.427 176.117 0.259 0.000 1.117 376 I CA 0.547 61.913 61.300 0.108 0.000 1.404 376 I CB -0.347 37.687 38.000 0.057 0.000 1.071 376 I HN 0.106 nan 8.210 nan 0.000 0.419 377 F N 1.642 121.593 119.950 0.001 0.000 2.095 377 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 377 F C 2.386 178.199 175.800 0.022 0.000 1.104 377 F CA 1.238 59.253 58.000 0.026 0.000 1.232 377 F CB -1.031 37.986 39.000 0.028 0.000 0.987 377 F HN 0.148 nan 8.300 nan 0.000 0.475 378 D N -0.323 120.213 120.400 0.227 0.000 2.149 378 D HA -0.205 4.435 4.640 -0.000 0.000 0.198 378 D C 2.448 178.811 176.300 0.105 0.000 0.990 378 D CA 1.247 55.326 54.000 0.131 0.000 0.839 378 D CB -0.356 40.502 40.800 0.095 0.000 0.948 378 D HN 0.275 nan 8.370 nan 0.000 0.460 379 M N -0.081 119.591 119.600 0.119 0.000 2.117 379 M HA -0.110 4.370 4.480 -0.000 0.000 0.262 379 M C 2.332 178.693 176.300 0.101 0.000 1.065 379 M CA 1.026 56.396 55.300 0.118 0.000 1.114 379 M CB -0.159 32.528 32.600 0.145 0.000 1.361 379 M HN -0.010 nan 8.290 nan 0.000 0.408 380 L N -0.234 121.040 121.223 0.085 0.000 2.056 380 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 380 L C 2.298 179.172 176.870 0.007 0.000 1.078 380 L CA 0.960 55.820 54.840 0.033 0.000 0.749 380 L CB -0.552 41.488 42.059 -0.033 0.000 0.901 380 L HN 0.302 nan 8.230 nan 0.000 0.433 381 L N -0.537 120.690 121.223 0.006 0.000 2.141 381 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 381 L C 2.823 179.699 176.870 0.011 0.000 1.094 381 L CA 0.976 55.813 54.840 -0.006 0.000 0.763 381 L CB -0.622 41.444 42.059 0.010 0.000 0.908 381 L HN 0.239 nan 8.230 nan 0.000 0.437 382 A N -0.335 122.502 122.820 0.029 0.000 1.855 382 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 382 A C 2.355 179.936 177.584 -0.005 0.000 1.191 382 A CA 2.199 54.248 52.037 0.019 0.000 0.613 382 A CB -0.927 18.097 19.000 0.040 0.000 0.829 382 A HN 0.349 nan 8.150 nan 0.000 0.442 383 T N -0.075 114.489 114.554 0.015 0.000 2.788 383 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 383 T C 1.961 176.665 174.700 0.006 0.000 1.044 383 T CA 1.900 63.976 62.100 -0.041 0.000 1.139 383 T CB -0.555 68.346 68.868 0.054 0.000 0.867 383 T HN 0.540 nan 8.240 nan 0.000 0.454 384 T N 1.458 116.064 114.554 0.087 0.000 2.746 384 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 384 T C 2.304 177.052 174.700 0.080 0.000 1.039 384 T CA 1.457 63.638 62.100 0.135 0.000 1.142 384 T CB -0.487 68.398 68.868 0.030 0.000 0.866 384 T HN 0.390 nan 8.240 nan 0.000 0.444 385 S N 0.610 116.319 115.700 0.014 0.000 2.399 385 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 385 S C 2.174 176.759 174.600 -0.025 0.000 1.022 385 S CA 1.276 59.472 58.200 -0.006 0.000 0.983 385 S CB -0.189 63.002 63.200 -0.016 0.000 0.803 385 S HN 0.284 nan 8.310 nan 0.000 0.480 386 R N 0.255 120.706 120.500 -0.082 0.000 2.075 386 R HA 0.097 4.437 4.340 -0.000 0.000 0.232 386 R C 1.680 177.892 176.300 -0.148 0.000 1.126 386 R CA 1.716 57.713 56.100 -0.173 0.000 0.963 386 R CB -1.161 28.940 30.300 -0.331 0.000 0.858 386 R HN 0.462 nan 8.270 nan 0.000 0.435 387 F N 0.579 120.518 119.950 -0.018 0.000 2.234 387 F HA 0.051 4.578 4.527 -0.000 0.000 0.299 387 F C 2.450 178.258 175.800 0.012 0.000 1.087 387 F CA 1.467 59.475 58.000 0.014 0.000 1.340 387 F CB -0.453 38.577 39.000 0.050 0.000 1.031 387 F HN 0.079 nan 8.300 nan 0.000 0.500 388 R N 0.758 121.353 120.500 0.158 0.000 2.081 388 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 388 R C 1.973 178.297 176.300 0.040 0.000 1.131 388 R CA 1.865 58.003 56.100 0.064 0.000 0.960 388 R CB -0.273 30.034 30.300 0.012 0.000 0.856 388 R HN 0.293 nan 8.270 nan 0.000 0.436 389 E N 0.364 120.576 120.200 0.019 0.000 2.110 389 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 389 E C 1.918 178.527 176.600 0.015 0.000 0.988 389 E CA 1.256 57.656 56.400 0.000 0.000 0.804 389 E CB -0.038 29.647 29.700 -0.025 0.000 0.745 389 E HN 0.376 nan 8.360 nan 0.000 0.458 390 L N 0.366 121.612 121.223 0.038 0.000 2.478 390 L HA -0.004 4.336 4.340 -0.000 0.000 0.223 390 L C 0.241 177.162 176.870 0.084 0.000 1.140 390 L CA 0.355 55.229 54.840 0.056 0.000 0.842 390 L CB -0.208 41.900 42.059 0.082 0.000 0.953 390 L HN 0.056 nan 8.230 nan 0.000 0.452 391 K N 0.601 121.057 120.400 0.093 0.000 3.162 391 K HA -0.193 4.127 4.320 -0.000 0.000 0.268 391 K C -0.079 176.610 176.600 0.148 0.000 1.062 391 K CA 0.055 56.398 56.287 0.093 0.000 0.769 391 K CB -1.713 30.821 32.500 0.056 0.000 1.274 391 K HN 0.089 nan 8.250 nan 0.000 0.478 392 L N 1.696 123.052 121.223 0.221 0.000 2.615 392 L HA -0.112 4.228 4.340 -0.000 0.000 0.284 392 L C 0.571 177.630 176.870 0.315 0.000 1.237 392 L CA 1.227 56.227 54.840 0.267 0.000 0.905 392 L CB 0.432 42.680 42.059 0.314 0.000 1.149 392 L HN 0.105 nan 8.230 nan 0.000 0.499 393 Q N 3.759 123.678 119.800 0.198 0.000 2.205 393 Q HA 0.089 4.429 4.340 -0.000 0.000 0.249 393 Q C 0.864 176.880 176.000 0.027 0.000 0.948 393 Q CA -0.261 55.653 55.803 0.184 0.000 0.895 393 Q CB 0.953 29.745 28.738 0.090 0.000 1.249 393 Q HN 0.807 nan 8.270 nan 0.000 0.458 394 H N 1.629 120.623 119.070 -0.126 0.000 2.352 394 H HA -0.111 4.445 4.556 0.000 0.000 0.299 394 H C 0.957 176.120 175.328 -0.274 0.000 1.097 394 H CA 1.781 57.533 56.048 -0.493 0.000 1.311 394 H CB 0.643 30.329 29.762 -0.126 0.000 1.377 394 H HN 0.440 nan 8.280 nan 0.000 0.504 395 K N 0.222 120.521 120.400 -0.168 0.000 2.148 395 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 395 K C 2.131 178.641 176.600 -0.151 0.000 1.050 395 K CA 1.431 57.609 56.287 -0.181 0.000 0.942 395 K CB 0.087 32.560 32.500 -0.044 0.000 0.724 395 K HN 0.526 nan 8.250 nan 0.000 0.446 396 E N -0.040 120.096 120.200 -0.106 0.000 2.072 396 E HA -0.202 4.148 4.350 -0.000 0.000 0.190 396 E C 1.827 178.348 176.600 -0.132 0.000 0.982 396 E CA 0.938 57.294 56.400 -0.072 0.000 0.803 396 E CB -0.200 29.494 29.700 -0.010 0.000 0.755 396 E HN 0.321 nan 8.360 nan 0.000 0.453 397 Y N 2.071 122.158 120.300 -0.356 0.000 2.114 397 Y HA -0.252 4.298 4.550 0.000 0.000 0.282 397 Y C 1.846 177.517 175.900 -0.382 0.000 1.165 397 Y CA 1.479 59.296 58.100 -0.471 0.000 1.148 397 Y CB -0.408 37.506 38.460 -0.911 0.000 0.972 397 Y HN -0.068 nan 8.280 nan 0.000 0.504 398 L N -0.984 119.828 121.223 -0.685 0.000 2.017 398 L HA -0.289 4.051 4.340 -0.000 0.000 0.208 398 L C 2.697 179.360 176.870 -0.344 0.000 1.073 398 L CA 1.513 55.975 54.840 -0.630 0.000 0.745 398 L CB -1.090 40.701 42.059 -0.447 0.000 0.894 398 L HN 0.347 nan 8.230 nan 0.000 0.432 399 C N -0.958 118.209 119.300 -0.221 0.000 2.432 399 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 399 C C 2.853 177.781 174.990 -0.103 0.000 1.249 399 C CA 0.395 59.344 59.018 -0.115 0.000 1.725 399 C CB -0.567 27.140 27.740 -0.055 0.000 2.028 399 C HN 0.341 nan 8.230 nan 0.000 0.477 400 V N 1.243 121.084 119.914 -0.123 0.000 2.332 400 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 400 V C 2.609 178.648 176.094 -0.091 0.000 1.055 400 V CA 2.101 64.355 62.300 -0.077 0.000 1.038 400 V CB -0.699 31.085 31.823 -0.065 0.000 0.651 400 V HN 0.562 nan 8.190 nan 0.000 0.450 401 K N -0.038 120.233 120.400 -0.215 0.000 2.057 401 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 401 K C 2.217 178.865 176.600 0.081 0.000 1.049 401 K CA 1.597 57.778 56.287 -0.178 0.000 0.931 401 K CB -0.294 31.914 32.500 -0.487 0.000 0.714 401 K HN 0.446 nan 8.250 nan 0.000 0.440 402 A N 1.065 123.948 122.820 0.105 0.000 1.933 402 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 402 A C 2.109 179.719 177.584 0.044 0.000 1.175 402 A CA 1.508 53.621 52.037 0.126 0.000 0.628 402 A CB -0.396 18.603 19.000 -0.002 0.000 0.814 402 A HN 0.317 nan 8.150 nan 0.000 0.444 403 M N -0.719 118.893 119.600 0.020 0.000 2.159 403 M HA -0.075 4.405 4.480 -0.000 0.000 0.263 403 M C 2.022 178.348 176.300 0.044 0.000 1.063 403 M CA 1.339 56.651 55.300 0.020 0.000 1.110 403 M CB -0.470 32.139 32.600 0.014 0.000 1.374 403 M HN 0.396 nan 8.290 nan 0.000 0.411 404 I N 0.092 120.697 120.570 0.058 0.000 2.208 404 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 404 I C 2.421 178.590 176.117 0.088 0.000 1.097 404 I CA 1.079 62.420 61.300 0.068 0.000 1.363 404 I CB -0.372 37.665 38.000 0.061 0.000 1.051 404 I HN 0.289 nan 8.210 nan 0.000 0.413 405 L N 0.736 122.033 121.223 0.124 0.000 2.027 405 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 405 L C 2.178 179.093 176.870 0.075 0.000 1.074 405 L CA 1.883 56.790 54.840 0.112 0.000 0.745 405 L CB -0.397 41.704 42.059 0.071 0.000 0.898 405 L HN 0.125 nan 8.230 nan 0.000 0.433 406 L N -0.512 120.740 121.223 0.049 0.000 2.395 406 L HA -0.061 4.279 4.340 -0.000 0.000 0.218 406 L C 1.897 178.798 176.870 0.053 0.000 1.130 406 L CA 1.029 55.902 54.840 0.054 0.000 0.826 406 L CB -0.563 41.512 42.059 0.027 0.000 0.941 406 L HN 0.488 nan 8.230 nan 0.000 0.451 407 N N -0.175 118.555 118.700 0.050 0.000 2.203 407 N HA -0.045 4.695 4.740 -0.000 0.000 0.207 407 N C 1.352 176.891 175.510 0.048 0.000 1.130 407 N CA 0.355 53.432 53.050 0.045 0.000 0.861 407 N CB 0.468 38.979 38.487 0.041 0.000 1.005 407 N HN 0.194 nan 8.380 nan 0.000 0.507 408 S N -0.670 115.063 115.700 0.055 0.000 2.650 408 S HA 0.119 4.589 4.470 -0.000 0.000 0.219 408 S C 0.354 174.982 174.600 0.047 0.000 0.960 408 S CA -0.500 57.731 58.200 0.052 0.000 0.925 408 S CB -0.071 63.166 63.200 0.062 0.000 0.775 408 S HN 0.044 nan 8.310 nan 0.000 0.525 409 S N 3.097 118.825 115.700 0.046 0.000 2.528 409 S HA 0.482 4.952 4.470 -0.000 0.000 0.277 409 S C -0.015 174.610 174.600 0.041 0.000 1.297 409 S CA -0.383 57.842 58.200 0.042 0.000 1.052 409 S CB 0.439 63.666 63.200 0.044 0.000 0.917 409 S HN 0.323 nan 8.310 nan 0.000 0.492 422 S N -0.215 115.483 115.700 -0.003 0.000 2.428 422 S HA -0.020 4.450 4.470 -0.000 0.000 0.230 422 S C 1.883 176.488 174.600 0.009 0.000 1.014 422 S CA 2.212 60.409 58.200 -0.004 0.000 0.957 422 S CB -0.338 62.863 63.200 0.003 0.000 0.784 422 S HN 0.294 nan 8.310 nan 0.000 0.499 423 S N 0.862 116.574 115.700 0.019 0.000 2.356 423 S HA -0.042 4.428 4.470 -0.000 0.000 0.223 423 S C 2.008 176.625 174.600 0.028 0.000 1.032 423 S CA 1.229 59.447 58.200 0.029 0.000 1.005 423 S CB -0.280 62.938 63.200 0.030 0.000 0.867 423 S HN 0.562 nan 8.310 nan 0.000 0.449 424 R N 1.113 121.625 120.500 0.020 0.000 2.115 424 R HA 0.152 4.492 4.340 -0.000 0.000 0.230 424 R C 2.392 178.717 176.300 0.042 0.000 1.111 424 R CA 0.930 57.045 56.100 0.025 0.000 0.976 424 R CB -0.113 30.189 30.300 0.003 0.000 0.870 424 R HN 0.274 nan 8.270 nan 0.000 0.445 425 K N 0.461 120.876 120.400 0.025 0.000 2.057 425 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 425 K C 1.927 178.573 176.600 0.075 0.000 1.049 425 K CA 0.985 57.297 56.287 0.041 0.000 0.931 425 K CB -0.600 31.903 32.500 0.005 0.000 0.714 425 K HN 0.142 nan 8.250 nan 0.000 0.440 426 L N 1.297 122.549 121.223 0.048 0.000 2.017 426 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 426 L C 2.254 179.159 176.870 0.058 0.000 1.073 426 L CA 2.053 56.923 54.840 0.049 0.000 0.745 426 L CB -0.933 41.150 42.059 0.039 0.000 0.894 426 L HN 0.163 nan 8.230 nan 0.000 0.432 427 A N -1.338 121.520 122.820 0.064 0.000 1.883 427 A HA -0.319 4.001 4.320 -0.000 0.000 0.217 427 A C 2.312 179.942 177.584 0.077 0.000 1.186 427 A CA 1.884 53.958 52.037 0.061 0.000 0.624 427 A CB -1.141 17.895 19.000 0.060 0.000 0.822 427 A HN 0.731 nan 8.150 nan 0.000 0.444 428 H N -0.438 118.632 119.070 0.000 0.000 2.352 428 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 428 H C 1.819 177.142 175.328 -0.007 0.000 1.097 428 H CA 1.928 57.973 56.048 -0.005 0.000 1.311 428 H CB -0.248 29.508 29.762 -0.010 0.000 1.377 428 H HN 0.358 nan 8.280 nan 0.000 0.504 429 L N -0.726 120.501 121.223 0.008 0.000 2.017 429 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 429 L C 2.310 179.140 176.870 -0.068 0.000 1.073 429 L CA 1.181 55.990 54.840 -0.051 0.000 0.745 429 L CB -0.328 41.741 42.059 0.017 0.000 0.894 429 L HN 0.348 nan 8.230 nan 0.000 0.432 430 L N 0.295 121.504 121.223 -0.025 0.000 2.042 430 L HA -0.292 4.048 4.340 -0.000 0.000 0.210 430 L C 2.252 179.097 176.870 -0.042 0.000 1.076 430 L CA 1.903 56.730 54.840 -0.020 0.000 0.749 430 L CB -1.091 40.972 42.059 0.007 0.000 0.893 430 L HN 0.355 nan 8.230 nan 0.000 0.432 431 N N -0.323 118.340 118.700 -0.060 0.000 2.166 431 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 431 N C 1.740 177.183 175.510 -0.112 0.000 1.019 431 N CA 1.368 54.375 53.050 -0.072 0.000 0.856 431 N CB 0.082 38.528 38.487 -0.069 0.000 0.993 431 N HN 0.512 nan 8.380 nan 0.000 0.426 432 A N 0.746 123.455 122.820 -0.185 0.000 1.902 432 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 432 A C 2.496 180.014 177.584 -0.110 0.000 1.181 432 A CA 1.383 53.308 52.037 -0.187 0.000 0.623 432 A CB -0.748 18.103 19.000 -0.249 0.000 0.818 432 A HN 0.181 nan 8.150 nan 0.000 0.443 433 V N -0.266 119.596 119.914 -0.087 0.000 2.427 433 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 433 V C 2.673 178.750 176.094 -0.029 0.000 1.051 433 V CA 2.326 64.591 62.300 -0.058 0.000 1.048 433 V CB -1.225 30.567 31.823 -0.053 0.000 0.666 433 V HN 0.596 nan 8.190 nan 0.000 0.456 434 T N -0.444 114.095 114.554 -0.025 0.000 2.777 434 T HA -0.210 4.140 4.350 -0.000 0.000 0.266 434 T C 1.845 176.552 174.700 0.013 0.000 1.040 434 T CA 1.635 63.734 62.100 -0.002 0.000 1.141 434 T CB -0.379 68.488 68.868 -0.002 0.000 0.868 434 T HN 0.575 nan 8.240 nan 0.000 0.444 435 D N 1.207 121.606 120.400 -0.003 0.000 2.178 435 D HA -0.057 4.583 4.640 -0.000 0.000 0.201 435 D C 2.208 178.547 176.300 0.064 0.000 0.980 435 D CA 1.104 55.115 54.000 0.018 0.000 0.842 435 D CB -0.040 40.746 40.800 -0.023 0.000 0.948 435 D HN 0.391 nan 8.370 nan 0.000 0.472 436 A N 0.680 123.522 122.820 0.038 0.000 1.929 436 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 436 A C 2.199 179.896 177.584 0.189 0.000 1.176 436 A CA 0.852 52.946 52.037 0.095 0.000 0.628 436 A CB -0.638 18.368 19.000 0.009 0.000 0.816 436 A HN 0.341 nan 8.150 nan 0.000 0.444 437 L N 0.013 121.293 121.223 0.096 0.000 2.046 437 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 437 L C 2.333 179.252 176.870 0.082 0.000 1.077 437 L CA 1.838 56.722 54.840 0.074 0.000 0.747 437 L CB -0.587 41.493 42.059 0.035 0.000 0.896 437 L HN 0.136 nan 8.230 nan 0.000 0.432 438 V N -1.084 118.883 119.914 0.089 0.000 2.332 438 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 438 V C 2.180 178.333 176.094 0.098 0.000 1.055 438 V CA 2.129 64.474 62.300 0.076 0.000 1.038 438 V CB -1.003 30.865 31.823 0.074 0.000 0.651 438 V HN 0.798 nan 8.190 nan 0.000 0.450 439 W N 0.507 121.796 121.300 -0.019 0.000 2.355 439 W HA -0.191 4.469 4.660 -0.000 0.000 0.309 439 W C 2.264 178.774 176.519 -0.015 0.000 1.206 439 W CA 2.055 59.390 57.345 -0.017 0.000 1.284 439 W CB -0.488 28.958 29.460 -0.023 0.000 1.145 439 W HN 0.048 nan 8.180 nan 0.000 0.502 440 V N 1.508 121.387 119.914 -0.058 0.000 2.332 440 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 440 V C 2.266 178.186 176.094 -0.290 0.000 1.055 440 V CA 2.248 64.367 62.300 -0.302 0.000 1.038 440 V CB -0.900 30.898 31.823 -0.042 0.000 0.651 440 V HN 0.248 nan 8.190 nan 0.000 0.450 441 I N 0.383 120.866 120.570 -0.146 0.000 2.315 441 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 441 I C 2.583 178.612 176.117 -0.146 0.000 1.117 441 I CA 1.377 62.612 61.300 -0.108 0.000 1.404 441 I CB -0.560 37.415 38.000 -0.043 0.000 1.071 441 I HN 0.294 nan 8.210 nan 0.000 0.419 442 A N 0.524 123.235 122.820 -0.181 0.000 2.067 442 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 442 A C 2.137 179.576 177.584 -0.242 0.000 1.158 442 A CA 1.229 53.163 52.037 -0.172 0.000 0.661 442 A CB -0.218 18.706 19.000 -0.126 0.000 0.801 442 A HN 0.196 nan 8.150 nan 0.000 0.452 443 K N 0.608 120.768 120.400 -0.399 0.000 2.296 443 K HA -0.032 4.288 4.320 -0.000 0.000 0.200 443 K C 1.999 178.467 176.600 -0.221 0.000 1.048 443 K CA 1.237 57.295 56.287 -0.382 0.000 0.966 443 K CB -0.647 31.479 32.500 -0.623 0.000 0.754 443 K HN 0.644 nan 8.250 nan 0.000 0.466 444 S N 0.204 115.796 115.700 -0.181 0.000 2.537 444 S HA -0.032 4.438 4.470 -0.000 0.000 0.240 444 S C 1.561 176.112 174.600 -0.080 0.000 0.981 444 S CA 0.872 59.007 58.200 -0.108 0.000 0.948 444 S CB -0.607 62.545 63.200 -0.080 0.000 0.759 444 S HN 0.414 nan 8.310 nan 0.000 0.531 445 G N 1.688 110.435 108.800 -0.089 0.000 2.180 445 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.263 445 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.263 445 G C 0.204 175.078 174.900 -0.043 0.000 0.989 445 G CA 0.620 45.684 45.100 -0.061 0.000 0.692 445 G HN 1.027 nan 8.290 nan 0.000 0.526 446 I N -1.340 119.205 120.570 -0.042 0.000 3.211 446 I HA 0.654 4.824 4.170 -0.000 0.000 0.297 446 I C 1.202 177.304 176.117 -0.024 0.000 1.095 446 I CA -0.218 61.065 61.300 -0.029 0.000 1.239 446 I CB 0.492 38.477 38.000 -0.025 0.000 1.455 446 I HN 0.240 nan 8.210 nan 0.000 0.630 447 S N 1.561 117.250 115.700 -0.017 0.000 2.558 447 S HA -0.074 4.396 4.470 -0.000 0.000 0.287 447 S C 1.330 175.922 174.600 -0.013 0.000 1.321 447 S CA 0.361 58.553 58.200 -0.013 0.000 1.048 447 S CB 0.696 63.890 63.200 -0.010 0.000 0.844 447 S HN 0.822 nan 8.310 nan 0.000 0.512 448 S N 1.918 117.612 115.700 -0.010 0.000 2.382 448 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 448 S C 1.865 176.462 174.600 -0.005 0.000 1.027 448 S CA 1.735 59.931 58.200 -0.007 0.000 0.991 448 S CB -0.619 62.579 63.200 -0.004 0.000 0.823 448 S HN 0.837 nan 8.310 nan 0.000 0.469 449 Q N 0.631 120.428 119.800 -0.005 0.000 2.119 449 Q HA 0.010 4.350 4.340 -0.000 0.000 0.201 449 Q C 2.067 178.065 176.000 -0.005 0.000 0.972 449 Q CA 1.569 57.370 55.803 -0.003 0.000 0.847 449 Q CB -0.411 28.325 28.738 -0.003 0.000 0.903 449 Q HN 0.421 nan 8.270 nan 0.000 0.433 450 Q N -0.239 119.556 119.800 -0.007 0.000 2.297 450 Q HA -0.057 4.283 4.340 -0.000 0.000 0.204 450 Q C 1.802 177.798 176.000 -0.008 0.000 0.962 450 Q CA 1.026 56.825 55.803 -0.008 0.000 0.879 450 Q CB 0.080 28.812 28.738 -0.009 0.000 0.947 450 Q HN 0.603 nan 8.270 nan 0.000 0.462 451 Q N -0.521 119.273 119.800 -0.010 0.000 2.123 451 Q HA -0.020 4.320 4.340 -0.000 0.000 0.199 451 Q C 2.114 178.112 176.000 -0.003 0.000 0.966 451 Q CA 1.218 57.014 55.803 -0.011 0.000 0.845 451 Q CB 0.190 28.918 28.738 -0.016 0.000 0.907 451 Q HN 0.225 nan 8.270 nan 0.000 0.439 452 S N 0.741 116.441 115.700 -0.001 0.000 2.368 452 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 452 S C 1.824 176.426 174.600 0.003 0.000 1.029 452 S CA 1.087 59.289 58.200 0.003 0.000 0.988 452 S CB -0.154 63.048 63.200 0.003 0.000 0.838 452 S HN 0.240 nan 8.310 nan 0.000 0.462 453 M N 1.947 121.547 119.600 -0.000 0.000 2.117 453 M HA -0.029 4.451 4.480 -0.000 0.000 0.262 453 M C 1.987 178.287 176.300 -0.000 0.000 1.065 453 M CA 1.486 56.785 55.300 -0.002 0.000 1.114 453 M CB -0.384 32.213 32.600 -0.005 0.000 1.361 453 M HN 0.131 nan 8.290 nan 0.000 0.408 454 R N -0.574 119.927 120.500 0.002 0.000 2.075 454 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 454 R C 2.095 178.406 176.300 0.018 0.000 1.126 454 R CA 1.609 57.715 56.100 0.009 0.000 0.963 454 R CB -0.581 29.724 30.300 0.009 0.000 0.858 454 R HN 0.432 nan 8.270 nan 0.000 0.435 455 L N 0.742 121.974 121.223 0.015 0.000 2.012 455 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 455 L C 2.203 179.087 176.870 0.024 0.000 1.073 455 L CA 2.274 57.128 54.840 0.023 0.000 0.748 455 L CB -0.779 41.291 42.059 0.018 0.000 0.891 455 L HN 0.239 nan 8.230 nan 0.000 0.431 456 A N -0.698 122.130 122.820 0.014 0.000 1.930 456 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 456 A C 2.109 179.694 177.584 0.003 0.000 1.175 456 A CA 1.645 53.689 52.037 0.011 0.000 0.627 456 A CB -0.716 18.288 19.000 0.006 0.000 0.815 456 A HN 0.603 nan 8.150 nan 0.000 0.443 457 N N 0.136 118.832 118.700 -0.005 0.000 2.142 457 N HA -0.063 4.677 4.740 -0.000 0.000 0.186 457 N C 1.704 177.196 175.510 -0.031 0.000 1.023 457 N CA 1.233 54.264 53.050 -0.032 0.000 0.852 457 N CB -0.432 38.033 38.487 -0.036 0.000 0.998 457 N HN 0.497 nan 8.380 nan 0.000 0.424 458 L N 0.753 121.995 121.223 0.032 0.000 2.017 458 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 458 L C 2.246 179.178 176.870 0.104 0.000 1.073 458 L CA 0.873 55.781 54.840 0.114 0.000 0.745 458 L CB -0.450 41.697 42.059 0.147 0.000 0.894 458 L HN 0.119 nan 8.230 nan 0.000 0.432 459 L N -1.087 120.176 121.223 0.067 0.000 2.131 459 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 459 L C 2.573 179.473 176.870 0.050 0.000 1.092 459 L CA 1.136 56.014 54.840 0.064 0.000 0.759 459 L CB -0.361 41.726 42.059 0.048 0.000 0.903 459 L HN 0.356 nan 8.230 nan 0.000 0.435 460 M N -0.734 118.875 119.600 0.015 0.000 2.394 460 M HA -0.148 4.332 4.480 -0.000 0.000 0.264 460 M C 2.061 178.346 176.300 -0.024 0.000 1.073 460 M CA 1.307 56.614 55.300 0.011 0.000 1.111 460 M CB -0.102 32.491 32.600 -0.012 0.000 1.401 460 M HN 0.282 nan 8.290 nan 0.000 0.448 461 L N -0.145 121.006 121.223 -0.119 0.000 2.376 461 L HA -0.114 4.226 4.340 -0.000 0.000 0.219 461 L C 2.101 178.988 176.870 0.028 0.000 1.133 461 L CA 0.422 55.097 54.840 -0.274 0.000 0.816 461 L CB -0.317 41.418 42.059 -0.540 0.000 0.933 461 L HN 0.349 nan 8.230 nan 0.000 0.449 462 L N -1.115 120.183 121.223 0.125 0.000 2.201 462 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 462 L C 2.545 179.512 176.870 0.163 0.000 1.105 462 L CA 0.771 55.709 54.840 0.163 0.000 0.775 462 L CB -0.397 41.739 42.059 0.129 0.000 0.913 462 L HN 0.233 nan 8.230 nan 0.000 0.440 463 S N -1.468 114.344 115.700 0.187 0.000 2.383 463 S HA -0.147 4.323 4.470 -0.000 0.000 0.227 463 S C 1.708 176.422 174.600 0.190 0.000 1.026 463 S CA 0.813 59.114 58.200 0.167 0.000 0.981 463 S CB -0.360 62.928 63.200 0.146 0.000 0.818 463 S HN 0.552 nan 8.310 nan 0.000 0.472 464 H N -0.138 118.953 119.070 0.035 0.000 2.502 464 H HA 0.108 4.664 4.556 -0.000 0.000 0.283 464 H C 1.889 177.280 175.328 0.104 0.000 1.015 464 H CA 0.834 56.911 56.048 0.049 0.000 1.298 464 H CB 0.105 29.858 29.762 -0.015 0.000 1.411 464 H HN 0.233 nan 8.280 nan 0.000 0.556 465 V N 0.968 121.021 119.914 0.232 0.000 2.407 465 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 465 V C 2.498 178.658 176.094 0.110 0.000 1.041 465 V CA 1.521 63.923 62.300 0.170 0.000 1.040 465 V CB -0.286 31.640 31.823 0.172 0.000 0.671 465 V HN 0.229 nan 8.190 nan 0.000 0.455 466 R N -0.420 120.145 120.500 0.107 0.000 2.189 466 R HA -0.165 4.175 4.340 -0.000 0.000 0.223 466 R C 2.299 178.636 176.300 0.062 0.000 1.092 466 R CA 1.532 57.669 56.100 0.061 0.000 0.989 466 R CB -0.595 29.744 30.300 0.064 0.000 0.876 466 R HN 0.693 nan 8.270 nan 0.000 0.457 467 H N -0.526 118.547 119.070 0.005 0.000 2.343 467 H HA 0.085 4.641 4.556 -0.000 0.000 0.303 467 H C 1.507 176.831 175.328 -0.007 0.000 1.068 467 H CA 1.450 57.488 56.048 -0.016 0.000 1.359 467 H CB 0.083 29.815 29.762 -0.049 0.000 1.402 467 H HN 0.338 nan 8.280 nan 0.000 0.515 468 A N 0.197 123.046 122.820 0.048 0.000 2.019 468 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 468 A C 2.691 180.238 177.584 -0.062 0.000 1.164 468 A CA 1.589 53.625 52.037 -0.002 0.000 0.644 468 A CB -0.709 18.337 19.000 0.077 0.000 0.805 468 A HN 0.503 nan 8.150 nan 0.000 0.449 469 S N 0.250 115.911 115.700 -0.065 0.000 2.338 469 S HA -0.195 4.275 4.470 -0.000 0.000 0.218 469 S C 1.832 176.343 174.600 -0.149 0.000 1.032 469 S CA 1.639 59.769 58.200 -0.117 0.000 0.999 469 S CB -0.642 62.490 63.200 -0.113 0.000 0.905 469 S HN 0.757 nan 8.310 nan 0.000 0.439 470 N N 0.327 118.943 118.700 -0.140 0.000 2.223 470 N HA -0.074 4.666 4.740 -0.000 0.000 0.185 470 N C 1.733 177.166 175.510 -0.128 0.000 1.016 470 N CA 0.982 53.953 53.050 -0.131 0.000 0.863 470 N CB 0.004 38.422 38.487 -0.115 0.000 0.983 470 N HN 0.280 nan 8.380 nan 0.000 0.429 471 K N 0.595 120.891 120.400 -0.173 0.000 2.062 471 K HA 0.009 4.329 4.320 -0.000 0.000 0.205 471 K C 2.158 178.735 176.600 -0.038 0.000 1.051 471 K CA 0.842 57.056 56.287 -0.123 0.000 0.941 471 K CB -0.835 31.560 32.500 -0.174 0.000 0.719 471 K HN 0.199 nan 8.250 nan 0.000 0.440 472 G N 1.041 109.810 108.800 -0.052 0.000 2.422 472 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 472 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 472 G C 1.604 176.510 174.900 0.011 0.000 1.146 472 G CA 0.586 45.676 45.100 -0.018 0.000 0.769 472 G HN 0.168 nan 8.290 nan 0.000 0.547 473 M N -0.084 119.487 119.600 -0.048 0.000 2.288 473 M HA 0.053 4.533 4.480 -0.000 0.000 0.266 473 M C 2.453 178.780 176.300 0.046 0.000 1.072 473 M CA 1.160 56.449 55.300 -0.017 0.000 1.132 473 M CB -0.112 32.428 32.600 -0.099 0.000 1.386 473 M HN 0.449 nan 8.290 nan 0.000 0.432 474 E N -0.086 120.131 120.200 0.028 0.000 2.085 474 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 474 E C 2.031 178.668 176.600 0.062 0.000 0.994 474 E CA 1.354 57.774 56.400 0.034 0.000 0.801 474 E CB -0.235 29.472 29.700 0.012 0.000 0.743 474 E HN 0.501 nan 8.360 nan 0.000 0.453 475 H N 0.546 119.612 119.070 -0.007 0.000 2.321 475 H HA -0.148 4.408 4.556 -0.000 0.000 0.300 475 H C 2.286 177.626 175.328 0.019 0.000 1.087 475 H CA 1.708 57.756 56.048 -0.000 0.000 1.319 475 H CB -0.147 29.612 29.762 -0.005 0.000 1.379 475 H HN 0.318 nan 8.280 nan 0.000 0.501 476 L N 0.929 122.288 121.223 0.226 0.000 2.046 476 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 476 L C 2.548 179.483 176.870 0.108 0.000 1.077 476 L CA 1.290 56.240 54.840 0.184 0.000 0.747 476 L CB -1.102 41.076 42.059 0.200 0.000 0.896 476 L HN 0.275 nan 8.230 nan 0.000 0.432 477 L N 0.001 121.278 121.223 0.091 0.000 2.046 477 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 477 L C 2.263 179.148 176.870 0.024 0.000 1.077 477 L CA 2.197 57.077 54.840 0.067 0.000 0.747 477 L CB -1.186 40.909 42.059 0.061 0.000 0.896 477 L HN 0.572 nan 8.230 nan 0.000 0.432 478 N N -1.509 117.181 118.700 -0.016 0.000 2.149 478 N HA -0.220 4.520 4.740 -0.000 0.000 0.188 478 N C 1.813 177.289 175.510 -0.057 0.000 1.019 478 N CA 1.284 54.301 53.050 -0.055 0.000 0.857 478 N CB 0.011 38.427 38.487 -0.118 0.000 0.997 478 N HN 0.283 nan 8.380 nan 0.000 0.426 479 M N 1.246 120.810 119.600 -0.060 0.000 2.117 479 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 479 M C 2.137 178.446 176.300 0.015 0.000 1.065 479 M CA 1.239 56.523 55.300 -0.027 0.000 1.114 479 M CB -0.974 31.635 32.600 0.014 0.000 1.361 479 M HN 0.190 nan 8.290 nan 0.000 0.408 480 K N -0.038 120.384 120.400 0.037 0.000 2.002 480 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 480 K C 2.065 178.681 176.600 0.026 0.000 1.048 480 K CA 1.740 58.055 56.287 0.046 0.000 0.930 480 K CB -0.114 32.424 32.500 0.063 0.000 0.714 480 K HN 0.327 nan 8.250 nan 0.000 0.438 481 C N 1.387 120.697 119.300 0.017 0.000 2.403 481 C HA -0.070 4.390 4.460 -0.000 0.000 0.282 481 C C 2.125 177.116 174.990 0.002 0.000 1.297 481 C CA 0.947 59.970 59.018 0.009 0.000 1.785 481 C CB -0.640 27.102 27.740 0.003 0.000 1.963 481 C HN 0.471 nan 8.230 nan 0.000 0.507 482 K N 0.203 120.602 120.400 -0.003 0.000 2.404 482 K HA 0.078 4.398 4.320 -0.000 0.000 0.194 482 K C 0.336 176.937 176.600 0.002 0.000 1.023 482 K CA 0.134 56.417 56.287 -0.005 0.000 1.094 482 K CB -0.129 32.362 32.500 -0.016 0.000 0.841 482 K HN 0.426 nan 8.250 nan 0.000 0.523 483 N N -0.241 118.464 118.700 0.009 0.000 2.714 483 N HA -0.176 4.564 4.740 -0.000 0.000 0.250 483 N C 0.512 176.031 175.510 0.014 0.000 1.117 483 N CA 0.565 53.621 53.050 0.011 0.000 0.719 483 N CB -1.623 36.867 38.487 0.004 0.000 1.081 483 N HN -0.023 nan 8.380 nan 0.000 0.557 484 V N -0.966 118.959 119.914 0.018 0.000 2.548 484 V HA -0.081 4.038 4.120 -0.000 0.000 0.249 484 V C 1.163 177.282 176.094 0.041 0.000 1.055 484 V CA 1.580 63.894 62.300 0.023 0.000 1.065 484 V CB -0.187 31.646 31.823 0.017 0.000 0.681 484 V HN 0.407 nan 8.190 nan 0.000 0.462 485 V N -1.146 118.803 119.914 0.058 0.000 2.483 485 V HA 0.585 4.705 4.120 -0.000 0.000 0.295 485 V C -1.983 174.158 176.094 0.078 0.000 1.035 485 V CA -2.477 59.880 62.300 0.095 0.000 0.896 485 V CB 0.919 32.823 31.823 0.136 0.000 0.986 485 V HN 0.164 nan 8.190 nan 0.000 0.447 486 P HA 0.046 nan 4.420 nan 0.000 0.270 486 P C -0.231 176.981 177.300 -0.147 0.000 1.221 486 P CA -0.027 63.023 63.100 -0.083 0.000 0.788 486 P CB 0.548 32.143 31.700 -0.174 0.000 0.904 487 V N 1.990 121.760 119.914 -0.239 0.000 2.427 487 V HA 0.068 4.188 4.120 -0.000 0.000 0.268 487 V C -0.210 175.677 176.094 -0.345 0.000 1.046 487 V CA 0.192 62.381 62.300 -0.185 0.000 0.970 487 V CB -1.062 30.690 31.823 -0.119 0.000 1.001 487 V HN 0.368 nan 8.190 nan 0.000 0.476 488 Y N 3.239 123.532 120.300 -0.011 0.000 2.388 488 Y HA 0.281 4.831 4.550 -0.000 0.000 0.328 488 Y C 1.100 176.974 175.900 -0.042 0.000 0.963 488 Y CA -0.811 57.274 58.100 -0.024 0.000 1.240 488 Y CB 1.214 39.660 38.460 -0.024 0.000 1.118 488 Y HN 0.651 nan 8.280 nan 0.000 0.484 489 D N 1.724 122.163 120.400 0.066 0.000 2.321 489 D HA -0.310 4.330 4.640 -0.000 0.000 0.194 489 D C 2.083 178.380 176.300 -0.005 0.000 1.013 489 D CA 1.796 55.807 54.000 0.019 0.000 0.863 489 D CB -0.084 40.720 40.800 0.006 0.000 1.011 489 D HN 0.565 nan 8.370 nan 0.000 0.457 490 L N -0.247 120.965 121.223 -0.019 0.000 2.012 490 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 490 L C 2.346 179.115 176.870 -0.168 0.000 1.073 490 L CA 0.953 55.740 54.840 -0.089 0.000 0.748 490 L CB -0.277 41.723 42.059 -0.098 0.000 0.891 490 L HN 0.135 nan 8.230 nan 0.000 0.431 491 L N -0.253 120.884 121.223 -0.144 0.000 2.012 491 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 491 L C 2.326 179.105 176.870 -0.152 0.000 1.073 491 L CA 1.675 56.373 54.840 -0.236 0.000 0.748 491 L CB -0.690 41.302 42.059 -0.111 0.000 0.891 491 L HN 0.232 nan 8.230 nan 0.000 0.431 492 L N -0.145 121.062 121.223 -0.027 0.000 2.042 492 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 492 L C 2.484 179.341 176.870 -0.022 0.000 1.076 492 L CA 2.292 57.136 54.840 0.007 0.000 0.749 492 L CB -0.897 41.176 42.059 0.024 0.000 0.893 492 L HN 0.584 nan 8.230 nan 0.000 0.432 493 E N -1.238 118.927 120.200 -0.057 0.000 2.047 493 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 493 E C 2.115 178.662 176.600 -0.087 0.000 0.987 493 E CA 1.344 57.710 56.400 -0.056 0.000 0.799 493 E CB -0.037 29.626 29.700 -0.062 0.000 0.752 493 E HN 0.410 nan 8.360 nan 0.000 0.449 494 M N 0.376 119.837 119.600 -0.231 0.000 2.159 494 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 494 M C 2.408 178.688 176.300 -0.034 0.000 1.063 494 M CA 0.917 55.990 55.300 -0.377 0.000 1.110 494 M CB -0.938 30.969 32.600 -1.154 0.000 1.374 494 M HN 0.245 nan 8.290 nan 0.000 0.411 495 L N 1.216 122.453 121.223 0.024 0.000 2.027 495 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 495 L C 2.075 179.054 176.870 0.182 0.000 1.074 495 L CA 1.767 56.767 54.840 0.267 0.000 0.745 495 L CB -0.872 41.312 42.059 0.208 0.000 0.898 495 L HN 0.266 nan 8.230 nan 0.000 0.433 496 N N 0.375 119.133 118.700 0.097 0.000 2.069 496 N HA -0.106 4.634 4.740 -0.000 0.000 0.191 496 N C 0.985 176.546 175.510 0.086 0.000 1.031 496 N CA 1.159 54.256 53.050 0.078 0.000 0.852 496 N CB -0.625 37.890 38.487 0.047 0.000 1.018 496 N HN 0.493 nan 8.380 nan 0.000 0.423 497 A N 0.000 122.873 122.820 0.088 0.000 2.254 497 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 497 A CA 0.000 52.092 52.037 0.091 0.000 0.836 497 A CB 0.000 19.043 19.000 0.071 0.000 0.831 497 A HN 0.000 nan 8.150 nan 0.000 0.486