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 3k6p_1_A DATA FIRST_RESID 280 DATA SEQUENCE HHLEVLFQGP VNALVSHLLV VEPEKLYAMP XXXXXXXHLP AVATLCDLFD DATA SEQUENCE REIVVTISWA KSIPGFSSLS LSDQMSVLQS VWMEVLVLGV AQRSLPLQDE DATA SEQUENCE LAFAEDLVLD EEGARAAGLG ELGAALLQLV RRLQALRLER EEYVLLKALA DATA SEQUENCE LANSDSVHIE DAEAVEQLRE ALHEALLEYE AGRXXXXGGA EXRRAGRLLL DATA SEQUENCE TLPLLRQTAG KVLAHFYGVX LEGKVPMHKL FLEMLEAMM 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 280 H HA 0.000 nan 4.556 nan 0.000 0.296 280 H C 0.000 175.258 175.328 -0.117 0.000 0.993 280 H CA 0.000 55.926 56.048 -0.204 0.000 1.023 280 H CB 0.000 29.711 29.762 -0.085 0.000 1.292 281 H N 3.294 122.428 119.070 0.106 0.000 2.551 281 H HA 0.218 4.773 4.556 -0.002 0.000 0.271 281 H C 0.910 176.250 175.328 0.021 0.000 0.984 281 H CA 0.095 56.179 56.048 0.060 0.000 1.164 281 H CB 1.001 30.795 29.762 0.054 0.000 1.437 281 H HN 0.384 nan 8.280 nan 0.000 0.550 282 L N 0.700 121.967 121.223 0.074 0.000 4.232 282 L HA -0.328 4.011 4.340 -0.002 0.000 0.415 282 L C 0.998 177.814 176.870 -0.091 0.000 1.168 282 L CA 0.353 55.145 54.840 -0.080 0.000 0.966 282 L CB -1.268 40.663 42.059 -0.214 0.000 2.052 282 L HN 0.513 nan 8.230 nan 0.000 0.887 283 E N 0.101 120.338 120.200 0.061 0.000 2.265 283 E HA -0.168 4.181 4.350 -0.002 0.000 0.196 283 E C 2.042 178.689 176.600 0.078 0.000 0.996 283 E CA 1.389 57.881 56.400 0.153 0.000 0.832 283 E CB 0.069 29.894 29.700 0.208 0.000 0.756 283 E HN 0.576 nan 8.360 nan 0.000 0.491 284 V N 1.451 121.364 119.914 -0.003 0.000 2.688 284 V HA -0.215 3.904 4.120 -0.002 0.000 0.256 284 V C 2.015 178.067 176.094 -0.071 0.000 1.084 284 V CA 1.206 63.494 62.300 -0.019 0.000 1.103 284 V CB -0.300 31.502 31.823 -0.035 0.000 0.688 284 V HN 0.251 nan 8.190 nan 0.000 0.480 285 L N -1.325 119.777 121.223 -0.201 0.000 2.362 285 L HA -0.088 4.251 4.340 -0.002 0.000 0.219 285 L C 2.057 178.762 176.870 -0.275 0.000 1.134 285 L CA 1.357 56.023 54.840 -0.290 0.000 0.807 285 L CB -0.472 41.309 42.059 -0.463 0.000 0.927 285 L HN 0.331 nan 8.230 nan 0.000 0.447 286 F N -1.050 118.887 119.950 -0.021 0.000 2.710 286 F HA -0.069 4.456 4.527 -0.002 0.000 0.298 286 F C 2.650 178.448 175.800 -0.002 0.000 1.137 286 F CA 0.342 58.338 58.000 -0.007 0.000 1.444 286 F CB -0.025 38.973 39.000 -0.004 0.000 1.111 286 F HN 0.088 nan 8.300 nan 0.000 0.580 287 Q N 0.625 120.503 119.800 0.130 0.000 2.062 287 Q HA 0.034 4.373 4.340 -0.002 0.000 0.196 287 Q C 1.585 177.619 176.000 0.056 0.000 0.967 287 Q CA 0.864 56.717 55.803 0.083 0.000 0.832 287 Q CB -0.310 28.460 28.738 0.052 0.000 0.899 287 Q HN 0.403 nan 8.270 nan 0.000 0.442 288 G N 1.044 109.864 108.800 0.034 0.000 2.535 288 G HA2 0.293 4.252 3.960 -0.002 0.000 0.282 288 G HA3 0.293 4.252 3.960 -0.002 0.000 0.282 288 G C -2.307 172.614 174.900 0.034 0.000 1.350 288 G CA -0.889 44.225 45.100 0.025 0.000 1.039 288 G HN 0.130 nan 8.290 nan 0.000 0.509 289 P HA -0.023 nan 4.420 nan 0.000 0.266 289 P C 0.970 178.297 177.300 0.044 0.000 1.186 289 P CA -0.269 62.852 63.100 0.035 0.000 0.767 289 P CB 0.935 32.651 31.700 0.027 0.000 0.820 290 V N 2.826 122.780 119.914 0.066 0.000 3.141 290 V HA -0.141 3.978 4.120 -0.002 0.000 0.265 290 V C 1.485 177.630 176.094 0.084 0.000 1.126 290 V CA 1.461 63.812 62.300 0.084 0.000 1.141 290 V CB -0.882 31.018 31.823 0.130 0.000 0.743 290 V HN 0.450 nan 8.190 nan 0.000 0.492 291 N N 1.144 119.894 118.700 0.083 0.000 2.309 291 N HA -0.084 4.655 4.740 -0.002 0.000 0.182 291 N C 1.874 177.417 175.510 0.054 0.000 1.018 291 N CA 1.384 54.488 53.050 0.090 0.000 0.876 291 N CB -0.146 38.391 38.487 0.084 0.000 0.972 291 N HN 0.590 nan 8.380 nan 0.000 0.434 292 A N 1.485 124.322 122.820 0.029 0.000 1.930 292 A HA -0.064 4.255 4.320 -0.002 0.000 0.217 292 A C 2.237 179.822 177.584 0.002 0.000 1.175 292 A CA 0.721 52.765 52.037 0.011 0.000 0.627 292 A CB -0.493 18.500 19.000 -0.011 0.000 0.815 292 A HN 0.199 nan 8.150 nan 0.000 0.443 293 L N -0.072 121.135 121.223 -0.028 0.000 2.027 293 L HA -0.070 4.268 4.340 -0.002 0.000 0.206 293 L C 2.327 179.203 176.870 0.009 0.000 1.074 293 L CA 1.929 56.726 54.840 -0.070 0.000 0.745 293 L CB -0.739 41.245 42.059 -0.125 0.000 0.898 293 L HN 0.122 nan 8.230 nan 0.000 0.433 294 V N -0.600 119.325 119.914 0.018 0.000 2.332 294 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 294 V C 2.852 178.956 176.094 0.017 0.000 1.055 294 V CA 1.914 64.214 62.300 -0.001 0.000 1.038 294 V CB -0.853 30.961 31.823 -0.014 0.000 0.651 294 V HN 0.708 nan 8.190 nan 0.000 0.450 295 S N -0.807 114.916 115.700 0.038 0.000 2.370 295 S HA -0.316 4.153 4.470 -0.002 0.000 0.226 295 S C 2.051 176.675 174.600 0.040 0.000 1.033 295 S CA 2.215 60.437 58.200 0.037 0.000 1.011 295 S CB -0.467 62.757 63.200 0.040 0.000 0.852 295 S HN 0.842 nan 8.310 nan 0.000 0.457 296 H N 0.800 119.848 119.070 -0.035 0.000 2.321 296 H HA 0.077 4.631 4.556 -0.002 0.000 0.300 296 H C 1.976 177.286 175.328 -0.030 0.000 1.087 296 H CA 2.056 58.078 56.048 -0.044 0.000 1.319 296 H CB -0.382 29.332 29.762 -0.080 0.000 1.379 296 H HN 0.379 nan 8.280 nan 0.000 0.501 297 L N -0.069 121.187 121.223 0.056 0.000 2.079 297 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 297 L C 2.522 179.388 176.870 -0.006 0.000 1.081 297 L CA 1.016 55.871 54.840 0.026 0.000 0.752 297 L CB -0.444 41.643 42.059 0.047 0.000 0.896 297 L HN 0.354 nan 8.230 nan 0.000 0.433 298 L N -1.015 120.199 121.223 -0.014 0.000 2.046 298 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 298 L C 2.542 179.402 176.870 -0.016 0.000 1.077 298 L CA 0.850 55.690 54.840 -0.001 0.000 0.747 298 L CB -0.464 41.598 42.059 0.004 0.000 0.896 298 L HN 0.062 nan 8.230 nan 0.000 0.432 299 V N -0.072 119.802 119.914 -0.068 0.000 2.343 299 V HA -0.210 3.909 4.120 -0.002 0.000 0.247 299 V C 2.285 178.326 176.094 -0.088 0.000 1.051 299 V CA 1.796 64.044 62.300 -0.086 0.000 1.036 299 V CB -0.169 31.578 31.823 -0.126 0.000 0.654 299 V HN 0.480 nan 8.190 nan 0.000 0.451 300 V N -1.333 118.493 119.914 -0.147 0.000 3.573 300 V HA 0.154 4.272 4.120 -0.002 0.000 0.270 300 V C 0.964 177.146 176.094 0.147 0.000 1.221 300 V CA 0.258 62.522 62.300 -0.060 0.000 1.163 300 V CB -0.524 31.192 31.823 -0.178 0.000 0.847 300 V HN 0.468 nan 8.190 nan 0.000 0.468 301 E N 2.672 122.945 120.200 0.121 0.000 2.480 301 E HA 0.187 4.536 4.350 -0.002 0.000 0.258 301 E C -2.309 174.339 176.600 0.080 0.000 0.984 301 E CA -1.807 54.663 56.400 0.117 0.000 0.930 301 E CB 0.135 29.882 29.700 0.079 0.000 0.936 301 E HN 0.403 nan 8.360 nan 0.000 0.466 302 P HA -0.030 nan 4.420 nan 0.000 0.266 302 P C -0.590 176.724 177.300 0.023 0.000 1.193 302 P CA 0.190 63.314 63.100 0.040 0.000 0.770 302 P CB 0.444 32.147 31.700 0.003 0.000 0.836 303 E N 2.186 122.402 120.200 0.026 0.000 2.408 303 E HA 0.032 4.381 4.350 -0.002 0.000 0.259 303 E C 0.208 176.808 176.600 -0.001 0.000 1.110 303 E CA -0.190 56.223 56.400 0.023 0.000 0.929 303 E CB 0.261 29.985 29.700 0.040 0.000 0.971 303 E HN 0.300 nan 8.360 nan 0.000 0.438 304 K N 1.842 122.231 120.400 -0.019 0.000 2.448 304 K HA 0.142 4.461 4.320 -0.002 0.000 0.278 304 K C 0.387 176.920 176.600 -0.112 0.000 1.009 304 K CA 0.131 56.358 56.287 -0.100 0.000 0.995 304 K CB 0.047 32.455 32.500 -0.154 0.000 0.917 304 K HN 0.358 nan 8.250 nan 0.000 0.481 305 L N 2.746 123.875 121.223 -0.158 0.000 2.360 305 L HA 0.347 4.686 4.340 -0.002 0.000 0.271 305 L C -0.401 176.301 176.870 -0.280 0.000 1.057 305 L CA -1.082 53.701 54.840 -0.095 0.000 0.803 305 L CB 0.521 42.565 42.059 -0.026 0.000 1.207 305 L HN 0.437 nan 8.230 nan 0.000 0.445 306 Y N 0.188 120.496 120.300 0.013 0.000 2.331 306 Y HA 0.333 4.882 4.550 -0.002 0.000 0.338 306 Y C 0.762 176.667 175.900 0.009 0.000 0.976 306 Y CA -0.480 57.626 58.100 0.011 0.000 1.137 306 Y CB 1.879 40.341 38.460 0.002 0.000 1.172 306 Y HN 0.660 nan 8.280 nan 0.000 0.478 307 A N 3.545 126.430 122.820 0.108 0.000 2.021 307 A HA 0.088 4.407 4.320 -0.002 0.000 0.216 307 A C 0.773 178.390 177.584 0.054 0.000 1.163 307 A CA 0.705 52.784 52.037 0.071 0.000 0.676 307 A CB -0.045 18.987 19.000 0.054 0.000 0.818 307 A HN 0.571 nan 8.150 nan 0.000 0.453 308 M N 0.446 120.092 119.600 0.077 0.000 2.314 308 M HA 0.378 4.857 4.480 -0.002 0.000 0.342 308 M C -2.108 174.186 176.300 -0.010 0.000 1.171 308 M CA -2.731 52.581 55.300 0.021 0.000 1.098 308 M CB -0.672 31.951 32.600 0.038 0.000 1.559 308 M HN -0.080 nan 8.290 nan 0.000 0.459 318 L N 2.089 123.426 121.223 0.191 0.000 2.472 318 L HA 0.444 4.783 4.340 -0.002 0.000 0.260 318 L C -1.604 175.310 176.870 0.073 0.000 1.209 318 L CA -1.907 53.017 54.840 0.139 0.000 0.817 318 L CB 0.206 42.311 42.059 0.077 0.000 1.106 318 L HN 0.015 nan 8.230 nan 0.000 0.479 319 P HA 0.025 nan 4.420 nan 0.000 0.270 319 P C 0.085 177.394 177.300 0.013 0.000 1.223 319 P CA -0.154 62.963 63.100 0.028 0.000 0.785 319 P CB 0.596 32.309 31.700 0.021 0.000 0.923 320 A N 1.641 124.462 122.820 0.001 0.000 1.892 320 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 320 A C 2.092 179.657 177.584 -0.031 0.000 1.188 320 A CA 2.305 54.331 52.037 -0.019 0.000 0.631 320 A CB -1.716 17.267 19.000 -0.027 0.000 0.822 320 A HN 0.388 nan 8.150 nan 0.000 0.447 321 V N -0.231 119.672 119.914 -0.018 0.000 2.332 321 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 321 V C 3.022 179.113 176.094 -0.005 0.000 1.055 321 V CA 2.100 64.394 62.300 -0.012 0.000 1.038 321 V CB -1.371 30.455 31.823 0.005 0.000 0.651 321 V HN 0.647 nan 8.190 nan 0.000 0.450 322 A N -0.288 122.534 122.820 0.004 0.000 1.898 322 A HA -0.194 4.125 4.320 -0.002 0.000 0.216 322 A C 2.405 179.994 177.584 0.009 0.000 1.181 322 A CA 2.337 54.382 52.037 0.013 0.000 0.620 322 A CB -0.978 18.036 19.000 0.024 0.000 0.819 322 A HN 0.495 nan 8.150 nan 0.000 0.442 323 T N 0.630 115.185 114.554 0.001 0.000 2.684 323 T HA -0.137 4.212 4.350 -0.002 0.000 0.267 323 T C 1.816 176.512 174.700 -0.007 0.000 1.036 323 T CA 1.598 63.695 62.100 -0.005 0.000 1.148 323 T CB -0.418 68.443 68.868 -0.012 0.000 0.863 323 T HN 0.357 nan 8.240 nan 0.000 0.436 324 L N 0.299 121.499 121.223 -0.038 0.000 2.083 324 L HA -0.119 4.220 4.340 -0.002 0.000 0.209 324 L C 2.929 179.804 176.870 0.008 0.000 1.083 324 L CA 0.889 55.692 54.840 -0.061 0.000 0.752 324 L CB -0.623 41.339 42.059 -0.162 0.000 0.899 324 L HN 0.408 nan 8.230 nan 0.000 0.433 325 C N -0.101 119.203 119.300 0.007 0.000 2.413 325 C HA -0.182 4.277 4.460 -0.002 0.000 0.277 325 C C 2.451 177.498 174.990 0.095 0.000 1.228 325 C CA 0.718 59.760 59.018 0.040 0.000 1.731 325 C CB -0.790 26.962 27.740 0.020 0.000 2.042 325 C HN 0.556 nan 8.230 nan 0.000 0.468 326 D N 0.575 121.010 120.400 0.059 0.000 2.123 326 D HA -0.130 4.509 4.640 -0.002 0.000 0.196 326 D C 1.881 178.224 176.300 0.072 0.000 0.992 326 D CA 1.008 55.041 54.000 0.055 0.000 0.833 326 D CB -0.654 40.165 40.800 0.031 0.000 0.954 326 D HN 0.357 nan 8.370 nan 0.000 0.455 327 L N -0.152 121.120 121.223 0.081 0.000 2.046 327 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 327 L C 2.130 179.083 176.870 0.138 0.000 1.077 327 L CA 1.445 56.341 54.840 0.094 0.000 0.747 327 L CB -0.849 41.267 42.059 0.094 0.000 0.896 327 L HN -0.004 nan 8.230 nan 0.000 0.432 328 F N 0.406 120.359 119.950 0.005 0.000 2.120 328 F HA -0.302 4.224 4.527 -0.002 0.000 0.300 328 F C 2.191 178.005 175.800 0.023 0.000 1.095 328 F CA 1.934 59.944 58.000 0.016 0.000 1.249 328 F CB -0.154 38.826 39.000 -0.034 0.000 0.995 328 F HN 0.227 nan 8.300 nan 0.000 0.480 329 D N -0.019 120.423 120.400 0.071 0.000 2.123 329 D HA -0.172 4.467 4.640 -0.002 0.000 0.196 329 D C 2.323 178.579 176.300 -0.074 0.000 0.992 329 D CA 1.251 55.232 54.000 -0.031 0.000 0.833 329 D CB -0.372 40.438 40.800 0.017 0.000 0.954 329 D HN 0.381 nan 8.370 nan 0.000 0.455 330 R N 0.572 121.055 120.500 -0.029 0.000 2.092 330 R HA -0.045 4.294 4.340 -0.002 0.000 0.231 330 R C 2.024 178.299 176.300 -0.042 0.000 1.119 330 R CA 0.600 56.686 56.100 -0.023 0.000 0.970 330 R CB -0.077 30.229 30.300 0.009 0.000 0.864 330 R HN 0.180 nan 8.270 nan 0.000 0.440 331 E N 0.977 121.138 120.200 -0.066 0.000 2.153 331 E HA -0.141 4.208 4.350 -0.002 0.000 0.194 331 E C 2.025 178.562 176.600 -0.104 0.000 0.988 331 E CA 0.908 57.263 56.400 -0.075 0.000 0.811 331 E CB -0.095 29.564 29.700 -0.069 0.000 0.746 331 E HN 0.351 nan 8.360 nan 0.000 0.466 332 I N 0.194 120.639 120.570 -0.209 0.000 2.179 332 I HA -0.250 3.919 4.170 -0.002 0.000 0.242 332 I C 2.382 178.477 176.117 -0.036 0.000 1.088 332 I CA 0.693 61.903 61.300 -0.149 0.000 1.357 332 I CB -0.114 37.719 38.000 -0.277 0.000 1.051 332 I HN -0.069 nan 8.210 nan 0.000 0.409 333 V N 0.069 119.944 119.914 -0.065 0.000 2.295 333 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 333 V C 2.387 178.492 176.094 0.018 0.000 1.049 333 V CA 1.601 63.878 62.300 -0.038 0.000 1.024 333 V CB -0.386 31.412 31.823 -0.041 0.000 0.648 333 V HN 0.230 nan 8.190 nan 0.000 0.447 334 V N -0.109 119.820 119.914 0.024 0.000 2.392 334 V HA -0.290 3.829 4.120 -0.002 0.000 0.249 334 V C 2.569 178.735 176.094 0.119 0.000 1.059 334 V CA 2.652 64.987 62.300 0.058 0.000 1.051 334 V CB -0.929 30.912 31.823 0.030 0.000 0.658 334 V HN 0.634 nan 8.190 nan 0.000 0.455 335 T N 0.199 114.821 114.554 0.113 0.000 2.708 335 T HA -0.127 4.222 4.350 -0.002 0.000 0.266 335 T C 1.801 176.684 174.700 0.304 0.000 1.037 335 T CA 1.817 64.036 62.100 0.197 0.000 1.146 335 T CB -0.268 68.716 68.868 0.193 0.000 0.865 335 T HN 0.361 nan 8.240 nan 0.000 0.435 336 I N 1.068 121.771 120.570 0.221 0.000 2.179 336 I HA -0.178 3.991 4.170 -0.002 0.000 0.242 336 I C 2.703 178.893 176.117 0.121 0.000 1.088 336 I CA 1.021 62.422 61.300 0.168 0.000 1.357 336 I CB -0.368 37.657 38.000 0.043 0.000 1.051 336 I HN 0.169 nan 8.210 nan 0.000 0.409 337 S N -0.146 115.620 115.700 0.111 0.000 2.368 337 S HA -0.239 4.230 4.470 -0.002 0.000 0.225 337 S C 1.551 176.213 174.600 0.102 0.000 1.030 337 S CA 1.369 59.621 58.200 0.087 0.000 0.999 337 S CB -0.501 62.746 63.200 0.078 0.000 0.844 337 S HN 0.607 nan 8.310 nan 0.000 0.459 338 W N 2.675 123.961 121.300 -0.024 0.000 2.333 338 W HA -0.216 4.443 4.660 -0.002 0.000 0.316 338 W C 2.425 178.891 176.519 -0.088 0.000 1.215 338 W CA 1.570 58.888 57.345 -0.045 0.000 1.278 338 W CB -0.802 28.631 29.460 -0.045 0.000 1.154 338 W HN 0.231 nan 8.180 nan 0.000 0.486 339 A N 0.687 123.382 122.820 -0.208 0.000 1.948 339 A HA -0.259 4.060 4.320 -0.002 0.000 0.220 339 A C 1.938 179.096 177.584 -0.710 0.000 1.177 339 A CA 2.210 53.776 52.037 -0.785 0.000 0.636 339 A CB -0.814 17.861 19.000 -0.540 0.000 0.815 339 A HN 0.461 nan 8.150 nan 0.000 0.449 340 K N 0.209 120.467 120.400 -0.236 0.000 2.365 340 K HA -0.056 4.263 4.320 -0.002 0.000 0.199 340 K C 1.814 178.417 176.600 0.005 0.000 1.045 340 K CA 1.228 57.538 56.287 0.039 0.000 0.962 340 K CB -0.087 32.468 32.500 0.092 0.000 0.759 340 K HN 0.630 nan 8.250 nan 0.000 0.469 341 S N 0.274 115.895 115.700 -0.132 0.000 2.575 341 S HA 0.115 4.584 4.470 -0.002 0.000 0.215 341 S C 0.593 175.147 174.600 -0.076 0.000 0.966 341 S CA -0.418 57.748 58.200 -0.056 0.000 0.911 341 S CB 0.048 63.216 63.200 -0.053 0.000 0.780 341 S HN -0.033 nan 8.310 nan 0.000 0.514 342 I N 3.794 124.194 120.570 -0.283 0.000 2.379 342 I HA 0.354 4.523 4.170 -0.002 0.000 0.290 342 I C -2.458 173.636 176.117 -0.040 0.000 1.063 342 I CA -2.664 58.481 61.300 -0.258 0.000 1.351 342 I CB 0.154 37.846 38.000 -0.513 0.000 1.410 342 I HN 0.028 nan 8.210 nan 0.000 0.505 343 P HA 0.060 nan 4.420 nan 0.000 0.261 343 P C 0.954 178.371 177.300 0.194 0.000 1.173 343 P CA 0.900 63.928 63.100 -0.120 0.000 0.760 343 P CB 0.509 31.890 31.700 -0.532 0.000 0.783 344 G N 2.588 111.533 108.800 0.241 0.000 2.268 344 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.240 344 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.240 344 G C 0.929 175.909 174.900 0.134 0.000 1.010 344 G CA 0.230 45.492 45.100 0.271 0.000 0.618 344 G HN 0.482 nan 8.290 nan 0.000 0.516 345 F N 2.806 122.762 119.950 0.010 0.000 2.126 345 F HA -0.036 4.490 4.527 -0.002 0.000 0.299 345 F C 2.620 178.381 175.800 -0.066 0.000 1.096 345 F CA 2.615 60.594 58.000 -0.035 0.000 1.255 345 F CB -0.273 38.689 39.000 -0.064 0.000 0.997 345 F HN 0.206 nan 8.300 nan 0.000 0.479 346 S N -0.900 114.789 115.700 -0.018 0.000 2.515 346 S HA -0.115 4.354 4.470 -0.002 0.000 0.231 346 S C 2.053 176.337 174.600 -0.526 0.000 0.987 346 S CA 0.952 59.077 58.200 -0.124 0.000 0.936 346 S CB -0.346 62.983 63.200 0.215 0.000 0.766 346 S HN 0.347 nan 8.310 nan 0.000 0.528 347 S N 1.410 116.745 115.700 -0.608 0.000 2.428 347 S HA 0.137 4.606 4.470 -0.002 0.000 0.230 347 S C 0.769 175.142 174.600 -0.378 0.000 1.014 347 S CA 0.369 58.163 58.200 -0.676 0.000 0.957 347 S CB -0.317 62.672 63.200 -0.352 0.000 0.784 347 S HN 0.418 nan 8.310 nan 0.000 0.499 348 L N 2.609 123.629 121.223 -0.339 0.000 2.483 348 L HA 0.105 4.444 4.340 -0.002 0.000 0.275 348 L C 0.963 177.686 176.870 -0.245 0.000 1.220 348 L CA -0.619 54.051 54.840 -0.283 0.000 0.833 348 L CB 0.034 41.873 42.059 -0.367 0.000 1.102 348 L HN 0.215 nan 8.230 nan 0.000 0.490 349 S N 1.831 117.431 115.700 -0.166 0.000 2.566 349 S HA 0.005 4.474 4.470 -0.002 0.000 0.280 349 S C 1.185 175.705 174.600 -0.133 0.000 1.343 349 S CA -0.595 57.533 58.200 -0.119 0.000 1.036 349 S CB 0.701 63.854 63.200 -0.077 0.000 0.866 349 S HN 0.686 nan 8.310 nan 0.000 0.526 350 L N 1.687 122.854 121.223 -0.093 0.000 2.043 350 L HA -0.162 4.177 4.340 -0.002 0.000 0.212 350 L C 2.829 179.661 176.870 -0.063 0.000 1.075 350 L CA 2.209 57.003 54.840 -0.076 0.000 0.752 350 L CB -0.896 41.139 42.059 -0.041 0.000 0.891 350 L HN 1.019 nan 8.230 nan 0.000 0.432 351 S N -0.406 115.266 115.700 -0.048 0.000 2.356 351 S HA -0.222 4.247 4.470 -0.002 0.000 0.223 351 S C 1.530 176.118 174.600 -0.019 0.000 1.032 351 S CA 1.815 60.000 58.200 -0.025 0.000 1.005 351 S CB -0.191 62.999 63.200 -0.018 0.000 0.867 351 S HN 0.494 nan 8.310 nan 0.000 0.449 352 D N 0.875 121.245 120.400 -0.050 0.000 2.178 352 D HA -0.053 4.586 4.640 -0.002 0.000 0.202 352 D C 2.256 178.508 176.300 -0.080 0.000 0.974 352 D CA 0.865 54.835 54.000 -0.049 0.000 0.841 352 D CB -0.419 40.335 40.800 -0.077 0.000 0.953 352 D HN 0.573 nan 8.370 nan 0.000 0.478 353 Q N -0.349 119.335 119.800 -0.193 0.000 2.061 353 Q HA -0.102 4.236 4.340 -0.002 0.000 0.204 353 Q C 2.286 178.357 176.000 0.118 0.000 0.984 353 Q CA 1.127 56.754 55.803 -0.292 0.000 0.846 353 Q CB -0.068 28.431 28.738 -0.399 0.000 0.902 353 Q HN 0.345 nan 8.270 nan 0.000 0.421 354 M N -0.419 119.235 119.600 0.090 0.000 2.132 354 M HA -0.125 4.354 4.480 -0.002 0.000 0.263 354 M C 2.329 178.746 176.300 0.195 0.000 1.065 354 M CA 0.993 56.384 55.300 0.153 0.000 1.122 354 M CB -0.124 32.521 32.600 0.075 0.000 1.365 354 M HN 0.078 nan 8.290 nan 0.000 0.411 355 S N 0.432 116.218 115.700 0.144 0.000 2.356 355 S HA -0.111 4.357 4.470 -0.002 0.000 0.223 355 S C 1.988 176.715 174.600 0.211 0.000 1.032 355 S CA 1.181 59.484 58.200 0.170 0.000 1.005 355 S CB -0.307 62.980 63.200 0.145 0.000 0.867 355 S HN 0.220 nan 8.310 nan 0.000 0.449 356 V N 2.097 122.136 119.914 0.209 0.000 2.233 356 V HA -0.205 3.914 4.120 -0.002 0.000 0.247 356 V C 2.245 178.533 176.094 0.323 0.000 1.050 356 V CA 1.733 64.188 62.300 0.258 0.000 1.010 356 V CB -0.657 31.356 31.823 0.318 0.000 0.637 356 V HN 0.417 nan 8.190 nan 0.000 0.444 357 L N -0.675 120.799 121.223 0.419 0.000 2.042 357 L HA -0.286 4.053 4.340 -0.002 0.000 0.210 357 L C 2.728 179.897 176.870 0.500 0.000 1.076 357 L CA 1.770 56.887 54.840 0.462 0.000 0.749 357 L CB -0.473 41.909 42.059 0.538 0.000 0.893 357 L HN 0.427 nan 8.230 nan 0.000 0.432 358 Q N -0.945 119.153 119.800 0.497 0.000 2.226 358 Q HA -0.179 4.160 4.340 -0.002 0.000 0.204 358 Q C 2.265 178.516 176.000 0.418 0.000 0.975 358 Q CA 1.751 57.873 55.803 0.533 0.000 0.866 358 Q CB -0.018 28.956 28.738 0.393 0.000 0.915 358 Q HN 0.617 nan 8.270 nan 0.000 0.440 359 S N -0.890 114.974 115.700 0.274 0.000 2.478 359 S HA -0.011 4.457 4.470 -0.002 0.000 0.222 359 S C 1.608 176.247 174.600 0.064 0.000 1.008 359 S CA 0.572 58.863 58.200 0.152 0.000 0.928 359 S CB 0.389 63.663 63.200 0.123 0.000 0.781 359 S HN 0.266 nan 8.310 nan 0.000 0.518 360 V N -2.253 117.708 119.914 0.079 0.000 3.398 360 V HA 0.352 4.471 4.120 -0.002 0.000 0.298 360 V C 1.900 177.955 176.094 -0.066 0.000 1.496 360 V CA -0.374 61.920 62.300 -0.010 0.000 1.044 360 V CB -1.193 30.668 31.823 0.064 0.000 0.880 360 V HN 0.676 nan 8.190 nan 0.000 0.443 361 W N 0.668 121.885 121.300 -0.137 0.000 2.325 361 W HA -0.257 4.402 4.660 -0.001 0.000 0.299 361 W C 1.747 178.153 176.519 -0.189 0.000 1.215 361 W CA 1.753 58.949 57.345 -0.248 0.000 1.244 361 W CB -0.878 28.103 29.460 -0.799 0.000 1.140 361 W HN 0.436 nan 8.180 nan 0.000 0.523 362 M N 1.904 120.853 119.600 -1.086 0.000 2.175 362 M HA -0.090 4.389 4.480 -0.002 0.000 0.264 362 M C 2.096 178.181 176.300 -0.358 0.000 1.063 362 M CA 1.960 56.715 55.300 -0.909 0.000 1.119 362 M CB -0.658 31.322 32.600 -1.033 0.000 1.377 362 M HN 0.029 nan 8.290 nan 0.000 0.415 363 E N -0.903 119.137 120.200 -0.266 0.000 2.058 363 E HA -0.190 4.158 4.350 -0.002 0.000 0.194 363 E C 1.960 178.499 176.600 -0.101 0.000 0.997 363 E CA 1.759 58.079 56.400 -0.135 0.000 0.801 363 E CB -0.410 29.238 29.700 -0.086 0.000 0.746 363 E HN 0.374 nan 8.360 nan 0.000 0.450 364 V N 1.764 121.622 119.914 -0.094 0.000 2.255 364 V HA -0.272 3.846 4.120 -0.002 0.000 0.247 364 V C 2.405 178.413 176.094 -0.145 0.000 1.051 364 V CA 1.620 63.834 62.300 -0.143 0.000 1.018 364 V CB -0.482 31.261 31.823 -0.133 0.000 0.641 364 V HN 0.267 nan 8.190 nan 0.000 0.445 365 L N -0.402 120.774 121.223 -0.078 0.000 1.989 365 L HA -0.186 4.153 4.340 -0.002 0.000 0.211 365 L C 2.444 179.302 176.870 -0.020 0.000 1.071 365 L CA 1.686 56.511 54.840 -0.025 0.000 0.749 365 L CB -0.246 41.850 42.059 0.061 0.000 0.890 365 L HN 0.143 nan 8.230 nan 0.000 0.431 366 V N -0.205 119.690 119.914 -0.032 0.000 2.392 366 V HA -0.301 3.818 4.120 -0.002 0.000 0.249 366 V C 2.365 178.432 176.094 -0.046 0.000 1.059 366 V CA 1.776 64.060 62.300 -0.026 0.000 1.051 366 V CB -0.399 31.401 31.823 -0.038 0.000 0.658 366 V HN 0.448 nan 8.190 nan 0.000 0.455 367 L N 1.019 122.217 121.223 -0.041 0.000 2.083 367 L HA 0.000 4.339 4.340 -0.002 0.000 0.209 367 L C 2.316 179.197 176.870 0.018 0.000 1.083 367 L CA 2.290 57.129 54.840 -0.002 0.000 0.752 367 L CB -1.226 40.848 42.059 0.025 0.000 0.899 367 L HN 0.267 nan 8.230 nan 0.000 0.433 368 G N -1.027 107.771 108.800 -0.003 0.000 2.446 368 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.217 368 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.217 368 G C 1.552 176.377 174.900 -0.125 0.000 1.168 368 G CA 1.128 46.208 45.100 -0.033 0.000 0.771 368 G HN 0.309 nan 8.290 nan 0.000 0.551 369 V N 1.696 121.542 119.914 -0.113 0.000 2.282 369 V HA -0.213 3.906 4.120 -0.002 0.000 0.249 369 V C 3.350 179.301 176.094 -0.238 0.000 1.057 369 V CA 2.254 64.436 62.300 -0.196 0.000 1.032 369 V CB -0.998 30.697 31.823 -0.214 0.000 0.645 369 V HN 0.501 nan 8.190 nan 0.000 0.447 370 A N 0.093 122.802 122.820 -0.184 0.000 1.902 370 A HA -0.287 4.031 4.320 -0.002 0.000 0.217 370 A C 2.207 179.665 177.584 -0.210 0.000 1.181 370 A CA 2.124 54.057 52.037 -0.174 0.000 0.623 370 A CB -0.558 18.373 19.000 -0.115 0.000 0.818 370 A HN 0.645 nan 8.150 nan 0.000 0.443 371 Q N 0.473 120.109 119.800 -0.274 0.000 2.061 371 Q HA -0.170 4.169 4.340 -0.002 0.000 0.204 371 Q C 1.932 177.713 176.000 -0.365 0.000 0.984 371 Q CA 2.251 57.778 55.803 -0.459 0.000 0.846 371 Q CB -0.480 27.682 28.738 -0.961 0.000 0.902 371 Q HN 0.644 nan 8.270 nan 0.000 0.421 372 R N -0.037 120.285 120.500 -0.296 0.000 2.237 372 R HA 0.073 4.411 4.340 -0.002 0.000 0.219 372 R C 1.968 178.152 176.300 -0.194 0.000 1.080 372 R CA 1.096 57.059 56.100 -0.228 0.000 0.995 372 R CB 0.029 30.213 30.300 -0.194 0.000 0.875 372 R HN 0.234 nan 8.270 nan 0.000 0.462 373 S N 0.871 116.450 115.700 -0.203 0.000 2.528 373 S HA 0.116 4.584 4.470 -0.002 0.000 0.219 373 S C 1.798 176.317 174.600 -0.136 0.000 0.985 373 S CA 0.159 58.256 58.200 -0.172 0.000 0.914 373 S CB 0.078 63.161 63.200 -0.196 0.000 0.776 373 S HN 0.199 nan 8.310 nan 0.000 0.526 374 L N 1.425 122.562 121.223 -0.144 0.000 2.079 374 L HA -0.091 4.248 4.340 -0.002 0.000 0.210 374 L C -0.913 175.905 176.870 -0.086 0.000 1.081 374 L CA 1.283 56.055 54.840 -0.113 0.000 0.752 374 L CB -1.850 40.136 42.059 -0.122 0.000 0.896 374 L HN 0.210 nan 8.230 nan 0.000 0.433 375 P HA 0.029 nan 4.420 nan 0.000 0.241 375 P C 0.321 177.590 177.300 -0.053 0.000 1.191 375 P CA 0.837 63.900 63.100 -0.062 0.000 0.771 375 P CB 0.220 31.884 31.700 -0.061 0.000 0.929 376 L N -0.844 120.342 121.223 -0.062 0.000 2.416 376 L HA 0.444 4.783 4.340 -0.002 0.000 0.263 376 L C 0.546 177.389 176.870 -0.046 0.000 1.065 376 L CA -0.909 53.900 54.840 -0.052 0.000 0.798 376 L CB 0.731 42.755 42.059 -0.060 0.000 1.267 376 L HN -0.193 nan 8.230 nan 0.000 0.467 377 Q N 0.527 120.305 119.800 -0.037 0.000 2.339 377 Q HA 0.182 4.521 4.340 -0.002 0.000 0.268 377 Q C -1.214 174.768 176.000 -0.030 0.000 1.027 377 Q CA -0.463 55.321 55.803 -0.032 0.000 0.759 377 Q CB 1.089 29.813 28.738 -0.024 0.000 1.244 377 Q HN 0.603 nan 8.270 nan 0.000 0.464 378 D N 2.534 122.913 120.400 -0.035 0.000 2.837 378 D HA -0.177 4.462 4.640 -0.002 0.000 0.230 378 D C -0.978 175.304 176.300 -0.029 0.000 1.152 378 D CA 1.397 55.379 54.000 -0.030 0.000 0.736 378 D CB -0.520 40.268 40.800 -0.021 0.000 1.084 378 D HN 0.750 nan 8.370 nan 0.000 0.429 379 E N -0.673 119.501 120.200 -0.044 0.000 2.369 379 E HA 0.671 5.020 4.350 -0.002 0.000 0.270 379 E C -0.197 176.348 176.600 -0.090 0.000 0.909 379 E CA -0.884 55.490 56.400 -0.043 0.000 0.775 379 E CB 2.019 31.700 29.700 -0.031 0.000 1.270 379 E HN -0.037 nan 8.360 nan 0.000 0.445 380 L N 1.376 122.535 121.223 -0.107 0.000 2.349 380 L HA 0.530 4.869 4.340 -0.002 0.000 0.278 380 L C -0.454 176.257 176.870 -0.265 0.000 0.996 380 L CA -0.817 53.853 54.840 -0.282 0.000 0.825 380 L CB 1.672 43.467 42.059 -0.441 0.000 1.243 380 L HN 0.570 nan 8.230 nan 0.000 0.412 381 A N 3.011 125.665 122.820 -0.277 0.000 2.923 381 A HA 0.366 4.684 4.320 -0.002 0.000 0.306 381 A C 0.617 178.085 177.584 -0.194 0.000 1.542 381 A CA -0.304 51.636 52.037 -0.162 0.000 1.225 381 A CB -0.519 18.400 19.000 -0.136 0.000 1.147 381 A HN 0.742 nan 8.150 nan 0.000 0.542 382 F N 1.488 121.418 119.950 -0.033 0.000 2.269 382 F HA 0.127 4.653 4.527 -0.002 0.000 0.301 382 F C 1.529 177.307 175.800 -0.036 0.000 1.082 382 F CA 1.848 59.838 58.000 -0.018 0.000 1.360 382 F CB 0.186 39.191 39.000 0.008 0.000 1.041 382 F HN 0.581 nan 8.300 nan 0.000 0.512 383 A N -1.277 121.598 122.820 0.091 0.000 2.599 383 A HA 0.446 4.764 4.320 -0.002 0.000 0.290 383 A C 0.698 178.221 177.584 -0.102 0.000 1.101 383 A CA -0.497 51.524 52.037 -0.027 0.000 0.674 383 A CB 0.390 19.385 19.000 -0.008 0.000 1.277 383 A HN -0.068 nan 8.150 nan 0.000 0.419 384 E N 0.563 120.611 120.200 -0.253 0.000 2.108 384 E HA -0.253 4.096 4.350 -0.002 0.000 0.203 384 E C 0.727 177.255 176.600 -0.121 0.000 1.022 384 E CA 2.660 58.884 56.400 -0.293 0.000 0.823 384 E CB 0.005 29.264 29.700 -0.736 0.000 0.744 384 E HN 0.665 nan 8.360 nan 0.000 0.456 385 D N -0.923 119.438 120.400 -0.064 0.000 2.559 385 D HA 0.113 4.752 4.640 -0.002 0.000 0.234 385 D C -0.457 175.878 176.300 0.057 0.000 1.226 385 D CA -0.347 53.689 54.000 0.060 0.000 0.830 385 D CB 0.089 40.998 40.800 0.182 0.000 1.028 385 D HN 0.122 nan 8.370 nan 0.000 0.492 386 L N 0.460 121.714 121.223 0.051 0.000 2.573 386 L HA 0.443 4.782 4.340 -0.002 0.000 0.260 386 L C -1.939 175.014 176.870 0.137 0.000 0.997 386 L CA -0.825 54.070 54.840 0.091 0.000 0.890 386 L CB 1.743 43.861 42.059 0.098 0.000 1.179 386 L HN -0.135 nan 8.230 nan 0.000 0.439 387 V N 6.058 126.037 119.914 0.108 0.000 2.483 387 V HA 0.577 4.696 4.120 -0.002 0.000 0.297 387 V C -0.306 175.855 176.094 0.111 0.000 1.027 387 V CA -0.421 61.935 62.300 0.095 0.000 0.855 387 V CB 1.888 33.731 31.823 0.034 0.000 0.995 387 V HN 0.585 nan 8.190 nan 0.000 0.424 388 L N 4.456 125.776 121.223 0.162 0.000 2.362 388 L HA 0.654 4.992 4.340 -0.002 0.000 0.271 388 L C -0.365 176.562 176.870 0.095 0.000 1.002 388 L CA -0.814 54.113 54.840 0.144 0.000 0.818 388 L CB 2.307 44.502 42.059 0.226 0.000 1.298 388 L HN 0.711 nan 8.230 nan 0.000 0.420 389 D N 0.018 120.452 120.400 0.057 0.000 2.478 389 D HA 0.039 4.678 4.640 -0.002 0.000 0.269 389 D C 0.745 177.068 176.300 0.038 0.000 1.232 389 D CA -0.547 53.472 54.000 0.033 0.000 1.059 389 D CB 0.697 41.506 40.800 0.016 0.000 1.104 389 D HN 0.625 nan 8.370 nan 0.000 0.566 390 E N -0.528 119.683 120.200 0.019 0.000 2.085 390 E HA -0.254 4.095 4.350 -0.002 0.000 0.194 390 E C 1.610 178.215 176.600 0.010 0.000 0.994 390 E CA 1.404 57.812 56.400 0.013 0.000 0.801 390 E CB 0.075 29.774 29.700 -0.001 0.000 0.743 390 E HN 0.524 nan 8.360 nan 0.000 0.453 391 E N -0.789 119.416 120.200 0.007 0.000 2.106 391 E HA -0.119 4.230 4.350 -0.002 0.000 0.192 391 E C 2.042 178.645 176.600 0.004 0.000 0.984 391 E CA 0.735 57.136 56.400 0.002 0.000 0.806 391 E CB -0.140 29.561 29.700 0.002 0.000 0.750 391 E HN 0.407 nan 8.360 nan 0.000 0.458 392 G N 1.144 109.954 108.800 0.016 0.000 2.408 392 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.217 392 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.217 392 G C 1.656 176.563 174.900 0.011 0.000 1.150 392 G CA 0.774 45.885 45.100 0.018 0.000 0.776 392 G HN 0.326 nan 8.290 nan 0.000 0.542 393 A N 0.730 123.568 122.820 0.029 0.000 1.873 393 A HA 0.045 4.363 4.320 -0.002 0.000 0.215 393 A C 2.308 179.869 177.584 -0.038 0.000 1.186 393 A CA 1.810 53.855 52.037 0.013 0.000 0.616 393 A CB -0.443 18.603 19.000 0.077 0.000 0.823 393 A HN 0.329 nan 8.150 nan 0.000 0.442 394 R N -0.328 120.153 120.500 -0.031 0.000 2.091 394 R HA -0.119 4.220 4.340 -0.002 0.000 0.238 394 R C 2.136 178.416 176.300 -0.035 0.000 1.136 394 R CA 1.607 57.681 56.100 -0.043 0.000 0.959 394 R CB -0.406 29.876 30.300 -0.030 0.000 0.856 394 R HN 0.444 nan 8.270 nan 0.000 0.437 395 A N -0.374 122.431 122.820 -0.024 0.000 2.119 395 A HA 0.094 4.413 4.320 -0.002 0.000 0.217 395 A C 1.825 179.394 177.584 -0.025 0.000 1.153 395 A CA 1.216 53.242 52.037 -0.019 0.000 0.692 395 A CB -0.232 18.762 19.000 -0.011 0.000 0.799 395 A HN 0.451 nan 8.150 nan 0.000 0.458 396 A N -1.765 121.030 122.820 -0.040 0.000 2.379 396 A HA 0.461 4.780 4.320 -0.002 0.000 0.236 396 A C 1.538 179.091 177.584 -0.051 0.000 1.272 396 A CA 0.932 52.936 52.037 -0.055 0.000 0.886 396 A CB -0.763 18.179 19.000 -0.096 0.000 0.962 396 A HN 1.714 nan 8.150 nan 0.000 0.504 397 G N -1.056 107.719 108.800 -0.041 0.000 2.157 397 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.239 397 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.239 397 G C 0.597 175.475 174.900 -0.037 0.000 0.982 397 G CA 0.311 45.399 45.100 -0.020 0.000 0.650 397 G HN 0.471 nan 8.290 nan 0.000 0.527 398 L N 0.728 121.863 121.223 -0.145 0.000 2.612 398 L HA 0.387 4.726 4.340 -0.002 0.000 0.230 398 L C 2.269 178.749 176.870 -0.651 0.000 1.140 398 L CA 0.506 55.118 54.840 -0.380 0.000 0.896 398 L CB -0.576 41.362 42.059 -0.203 0.000 1.065 398 L HN 0.808 nan 8.230 nan 0.000 0.447 399 G N 1.145 109.756 108.800 -0.315 0.000 2.660 399 G HA2 -0.357 3.601 3.960 -0.002 0.000 0.321 399 G HA3 -0.357 3.601 3.960 -0.002 0.000 0.321 399 G C 0.695 175.482 174.900 -0.187 0.000 1.246 399 G CA 0.429 45.416 45.100 -0.188 0.000 1.000 399 G HN 0.349 nan 8.290 nan 0.000 0.550 400 E N 0.975 121.068 120.200 -0.178 0.000 2.444 400 E HA 0.293 4.642 4.350 -0.002 0.000 0.191 400 E C 2.544 179.069 176.600 -0.123 0.000 1.041 400 E CA -0.058 56.276 56.400 -0.111 0.000 0.883 400 E CB 0.110 29.774 29.700 -0.061 0.000 1.024 400 E HN 0.533 nan 8.360 nan 0.000 0.470 401 L N -0.139 120.958 121.223 -0.210 0.000 2.191 401 L HA -0.100 4.239 4.340 -0.002 0.000 0.212 401 L C 2.290 179.136 176.870 -0.041 0.000 1.103 401 L CA 1.214 55.973 54.840 -0.135 0.000 0.769 401 L CB -0.630 41.321 42.059 -0.180 0.000 0.908 401 L HN 0.210 nan 8.230 nan 0.000 0.438 402 G N 0.110 108.892 108.800 -0.031 0.000 2.491 402 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.218 402 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.218 402 G C 1.767 176.662 174.900 -0.010 0.000 1.180 402 G CA 1.005 46.114 45.100 0.016 0.000 0.774 402 G HN 0.483 nan 8.290 nan 0.000 0.562 403 A N 1.000 123.805 122.820 -0.025 0.000 1.902 403 A HA 0.296 4.615 4.320 -0.002 0.000 0.217 403 A C 2.839 180.407 177.584 -0.027 0.000 1.181 403 A CA 2.345 54.367 52.037 -0.026 0.000 0.623 403 A CB -0.818 18.166 19.000 -0.026 0.000 0.818 403 A HN 0.865 nan 8.150 nan 0.000 0.443 404 A N -0.283 122.520 122.820 -0.030 0.000 1.902 404 A HA -0.024 4.295 4.320 -0.002 0.000 0.217 404 A C 2.184 179.751 177.584 -0.028 0.000 1.181 404 A CA 1.485 53.507 52.037 -0.026 0.000 0.623 404 A CB -0.619 18.366 19.000 -0.025 0.000 0.818 404 A HN 0.461 nan 8.150 nan 0.000 0.443 405 L N -0.708 120.498 121.223 -0.027 0.000 2.017 405 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 405 L C 2.538 179.370 176.870 -0.063 0.000 1.073 405 L CA 1.104 55.917 54.840 -0.045 0.000 0.745 405 L CB -0.512 41.517 42.059 -0.050 0.000 0.894 405 L HN 0.359 nan 8.230 nan 0.000 0.432 406 L N -0.702 120.488 121.223 -0.055 0.000 2.131 406 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 406 L C 2.684 179.527 176.870 -0.046 0.000 1.092 406 L CA 1.051 55.857 54.840 -0.056 0.000 0.759 406 L CB -0.422 41.611 42.059 -0.044 0.000 0.903 406 L HN 0.389 nan 8.230 nan 0.000 0.435 407 Q N 0.206 119.984 119.800 -0.037 0.000 2.061 407 Q HA -0.249 4.090 4.340 -0.002 0.000 0.204 407 Q C 2.390 178.371 176.000 -0.033 0.000 0.984 407 Q CA 1.550 57.335 55.803 -0.030 0.000 0.846 407 Q CB -0.052 28.672 28.738 -0.025 0.000 0.902 407 Q HN 0.515 nan 8.270 nan 0.000 0.421 408 L N 0.025 121.225 121.223 -0.038 0.000 2.017 408 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 408 L C 2.256 179.098 176.870 -0.046 0.000 1.073 408 L CA 1.196 56.013 54.840 -0.039 0.000 0.745 408 L CB -0.342 41.691 42.059 -0.043 0.000 0.894 408 L HN 0.197 nan 8.230 nan 0.000 0.432 409 V N 0.202 120.079 119.914 -0.062 0.000 2.332 409 V HA -0.325 3.794 4.120 -0.002 0.000 0.248 409 V C 2.661 178.722 176.094 -0.055 0.000 1.055 409 V CA 1.971 64.228 62.300 -0.072 0.000 1.038 409 V CB -0.735 31.034 31.823 -0.091 0.000 0.651 409 V HN 0.477 nan 8.190 nan 0.000 0.450 410 R N -0.417 120.057 120.500 -0.044 0.000 2.092 410 R HA -0.162 4.177 4.340 -0.002 0.000 0.231 410 R C 2.502 178.786 176.300 -0.026 0.000 1.119 410 R CA 1.476 57.556 56.100 -0.034 0.000 0.970 410 R CB -0.354 29.929 30.300 -0.029 0.000 0.864 410 R HN 0.319 nan 8.270 nan 0.000 0.440 411 R N 1.127 121.612 120.500 -0.025 0.000 2.096 411 R HA -0.073 4.266 4.340 -0.002 0.000 0.235 411 R C 1.927 178.219 176.300 -0.014 0.000 1.127 411 R CA 1.335 57.425 56.100 -0.017 0.000 0.968 411 R CB -0.319 29.972 30.300 -0.016 0.000 0.861 411 R HN 0.192 nan 8.270 nan 0.000 0.440 412 L N -0.494 120.716 121.223 -0.021 0.000 2.162 412 L HA -0.003 4.336 4.340 -0.002 0.000 0.205 412 L C 2.396 179.254 176.870 -0.020 0.000 1.086 412 L CA 0.923 55.753 54.840 -0.017 0.000 0.778 412 L CB -0.357 41.686 42.059 -0.026 0.000 0.928 412 L HN 0.232 nan 8.230 nan 0.000 0.446 413 Q N 0.152 119.934 119.800 -0.030 0.000 2.170 413 Q HA -0.177 4.162 4.340 -0.002 0.000 0.203 413 Q C 2.410 178.400 176.000 -0.017 0.000 0.976 413 Q CA 1.460 57.246 55.803 -0.030 0.000 0.858 413 Q CB -0.237 28.480 28.738 -0.035 0.000 0.907 413 Q HN 0.552 nan 8.270 nan 0.000 0.433 414 A N 0.612 123.424 122.820 -0.013 0.000 2.019 414 A HA -0.132 4.187 4.320 -0.002 0.000 0.219 414 A C 1.831 179.415 177.584 0.000 0.000 1.164 414 A CA 1.052 53.085 52.037 -0.007 0.000 0.644 414 A CB -0.349 18.647 19.000 -0.006 0.000 0.805 414 A HN 0.307 nan 8.150 nan 0.000 0.449 415 L N -2.322 118.903 121.223 0.004 0.000 2.529 415 L HA 0.155 4.493 4.340 -0.002 0.000 0.223 415 L C 0.279 177.158 176.870 0.016 0.000 1.113 415 L CA -0.200 54.648 54.840 0.014 0.000 0.861 415 L CB -0.111 41.961 42.059 0.022 0.000 1.012 415 L HN 0.314 nan 8.230 nan 0.000 0.461 416 R N 0.873 121.377 120.500 0.007 0.000 3.079 416 R HA -0.172 4.166 4.340 -0.002 0.000 0.254 416 R C -0.579 175.733 176.300 0.019 0.000 0.900 416 R CA -0.117 55.987 56.100 0.006 0.000 0.641 416 R CB -1.784 28.521 30.300 0.008 0.000 1.307 416 R HN 0.077 nan 8.270 nan 0.000 0.477 417 L N 1.549 122.782 121.223 0.016 0.000 2.506 417 L HA -0.029 4.310 4.340 -0.002 0.000 0.281 417 L C 1.117 178.010 176.870 0.039 0.000 1.228 417 L CA 1.196 56.058 54.840 0.036 0.000 0.850 417 L CB 0.371 42.448 42.059 0.030 0.000 1.110 417 L HN 0.259 nan 8.230 nan 0.000 0.496 418 E N 1.814 122.055 120.200 0.069 0.000 2.250 418 E HA 0.288 4.637 4.350 -0.002 0.000 0.265 418 E C 0.529 177.171 176.600 0.070 0.000 1.033 418 E CA -0.764 55.677 56.400 0.068 0.000 0.888 418 E CB 0.935 30.699 29.700 0.107 0.000 1.151 418 E HN 0.379 nan 8.360 nan 0.000 0.412 419 R N 0.944 121.481 120.500 0.062 0.000 2.096 419 R HA -0.198 4.140 4.340 -0.002 0.000 0.235 419 R C 1.266 177.614 176.300 0.080 0.000 1.127 419 R CA 1.640 57.802 56.100 0.103 0.000 0.968 419 R CB 0.102 30.447 30.300 0.074 0.000 0.861 419 R HN 0.502 nan 8.270 nan 0.000 0.440 420 E N 0.359 120.538 120.200 -0.036 0.000 2.110 420 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 420 E C 1.740 178.166 176.600 -0.289 0.000 0.988 420 E CA 1.617 57.869 56.400 -0.248 0.000 0.804 420 E CB 0.030 29.405 29.700 -0.541 0.000 0.745 420 E HN 0.477 nan 8.360 nan 0.000 0.458 421 E N -0.515 119.603 120.200 -0.136 0.000 2.072 421 E HA -0.194 4.155 4.350 -0.002 0.000 0.190 421 E C 1.886 178.502 176.600 0.025 0.000 0.982 421 E CA 0.960 57.336 56.400 -0.040 0.000 0.803 421 E CB -0.260 29.483 29.700 0.072 0.000 0.755 421 E HN 0.336 nan 8.360 nan 0.000 0.453 422 Y N 2.058 122.327 120.300 -0.051 0.000 2.097 422 Y HA -0.278 4.271 4.550 -0.002 0.000 0.282 422 Y C 2.250 178.132 175.900 -0.031 0.000 1.152 422 Y CA 1.790 59.865 58.100 -0.043 0.000 1.136 422 Y CB -0.674 37.753 38.460 -0.054 0.000 0.975 422 Y HN -0.045 nan 8.280 nan 0.000 0.498 423 V N -0.886 118.792 119.914 -0.393 0.000 2.407 423 V HA -0.237 3.881 4.120 -0.002 0.000 0.248 423 V C 2.268 178.264 176.094 -0.163 0.000 1.055 423 V CA 1.992 64.047 62.300 -0.409 0.000 1.049 423 V CB -1.247 30.468 31.823 -0.181 0.000 0.662 423 V HN 0.486 nan 8.190 nan 0.000 0.455 424 L N -0.710 120.446 121.223 -0.113 0.000 2.027 424 L HA -0.071 4.268 4.340 -0.002 0.000 0.206 424 L C 2.562 179.437 176.870 0.008 0.000 1.074 424 L CA 1.774 56.596 54.840 -0.030 0.000 0.745 424 L CB -0.599 41.434 42.059 -0.043 0.000 0.898 424 L HN 0.374 nan 8.230 nan 0.000 0.433 425 L N 0.183 121.397 121.223 -0.014 0.000 2.046 425 L HA -0.229 4.109 4.340 -0.002 0.000 0.208 425 L C 2.537 179.408 176.870 0.002 0.000 1.077 425 L CA 1.812 56.661 54.840 0.015 0.000 0.747 425 L CB -0.527 41.551 42.059 0.032 0.000 0.896 425 L HN 0.153 nan 8.230 nan 0.000 0.432 426 K N -0.752 119.597 120.400 -0.085 0.000 2.026 426 K HA -0.140 4.179 4.320 -0.002 0.000 0.208 426 K C 2.022 178.718 176.600 0.160 0.000 1.048 426 K CA 1.322 57.559 56.287 -0.083 0.000 0.929 426 K CB -0.274 31.988 32.500 -0.397 0.000 0.713 426 K HN 0.398 nan 8.250 nan 0.000 0.439 427 A N 1.192 124.152 122.820 0.233 0.000 1.908 427 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 427 A C 2.058 179.745 177.584 0.172 0.000 1.181 427 A CA 1.454 53.650 52.037 0.266 0.000 0.627 427 A CB -0.674 18.424 19.000 0.164 0.000 0.818 427 A HN 0.400 nan 8.150 nan 0.000 0.445 428 L N -0.264 121.035 121.223 0.127 0.000 2.046 428 L HA -0.051 4.288 4.340 -0.002 0.000 0.208 428 L C 2.670 179.592 176.870 0.087 0.000 1.077 428 L CA 2.101 57.002 54.840 0.102 0.000 0.747 428 L CB -0.808 41.302 42.059 0.086 0.000 0.896 428 L HN 0.348 nan 8.230 nan 0.000 0.432 429 A N -0.691 122.179 122.820 0.083 0.000 1.933 429 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 429 A C 2.245 179.889 177.584 0.099 0.000 1.175 429 A CA 1.854 53.932 52.037 0.067 0.000 0.628 429 A CB -0.987 18.038 19.000 0.042 0.000 0.814 429 A HN 0.505 nan 8.150 nan 0.000 0.444 430 L N -0.268 121.051 121.223 0.159 0.000 2.012 430 L HA -0.069 4.270 4.340 -0.002 0.000 0.210 430 L C 2.467 179.432 176.870 0.159 0.000 1.073 430 L CA 2.428 57.376 54.840 0.179 0.000 0.748 430 L CB -0.558 41.617 42.059 0.194 0.000 0.891 430 L HN 0.288 nan 8.230 nan 0.000 0.431 431 A N -1.152 121.752 122.820 0.140 0.000 2.167 431 A HA -0.058 4.261 4.320 -0.002 0.000 0.214 431 A C 1.774 179.411 177.584 0.087 0.000 1.151 431 A CA 0.992 53.107 52.037 0.130 0.000 0.735 431 A CB -0.770 18.298 19.000 0.113 0.000 0.802 431 A HN 0.576 nan 8.150 nan 0.000 0.467 432 N N -0.029 118.714 118.700 0.072 0.000 2.276 432 N HA 0.041 4.780 4.740 -0.002 0.000 0.212 432 N C 0.412 175.947 175.510 0.041 0.000 1.127 432 N CA 0.464 53.538 53.050 0.040 0.000 0.834 432 N CB -0.295 38.202 38.487 0.017 0.000 1.014 432 N HN 0.242 nan 8.380 nan 0.000 0.491 433 S N -0.363 115.377 115.700 0.067 0.000 2.561 433 S HA -0.066 4.403 4.470 -0.002 0.000 0.294 433 S C 0.170 174.795 174.600 0.042 0.000 1.294 433 S CA 0.264 58.504 58.200 0.067 0.000 1.055 433 S CB 0.289 63.554 63.200 0.108 0.000 0.819 433 S HN 0.232 nan 8.310 nan 0.000 0.503 434 D N 2.652 123.068 120.400 0.027 0.000 2.772 434 D HA 0.136 4.775 4.640 -0.002 0.000 0.272 434 D C -0.130 176.170 176.300 -0.001 0.000 1.314 434 D CA -0.008 53.997 54.000 0.008 0.000 0.835 434 D CB 0.557 41.354 40.800 -0.005 0.000 1.080 434 D HN 0.524 nan 8.370 nan 0.000 0.482 435 S N 0.753 116.466 115.700 0.023 0.000 2.563 435 S HA -0.042 4.427 4.470 -0.002 0.000 0.294 435 S C 1.839 176.403 174.600 -0.059 0.000 1.279 435 S CA -0.351 57.858 58.200 0.015 0.000 1.069 435 S CB 1.025 64.280 63.200 0.090 0.000 0.828 435 S HN 0.218 nan 8.310 nan 0.000 0.497 436 V N 4.783 124.586 119.914 -0.185 0.000 2.867 436 V HA -0.041 4.078 4.120 -0.002 0.000 0.260 436 V C 1.297 177.188 176.094 -0.339 0.000 1.099 436 V CA 1.580 63.700 62.300 -0.299 0.000 1.122 436 V CB -0.875 30.690 31.823 -0.430 0.000 0.708 436 V HN 0.975 nan 8.190 nan 0.000 0.490 437 H N -0.089 118.989 119.070 0.014 0.000 2.517 437 H HA 0.446 5.001 4.556 -0.002 0.000 0.282 437 H C 0.598 175.934 175.328 0.012 0.000 1.023 437 H CA -0.377 55.679 56.048 0.014 0.000 1.169 437 H CB 0.026 29.800 29.762 0.020 0.000 1.454 437 H HN 0.439 nan 8.280 nan 0.000 0.556 438 I N 2.699 123.313 120.570 0.073 0.000 2.533 438 I HA -0.083 4.086 4.170 -0.002 0.000 0.284 438 I C 1.751 177.884 176.117 0.027 0.000 1.109 438 I CA 0.342 61.670 61.300 0.047 0.000 1.412 438 I CB 0.942 38.957 38.000 0.026 0.000 1.396 438 I HN 0.343 nan 8.210 nan 0.000 0.543 439 E N 3.739 123.950 120.200 0.019 0.000 2.251 439 E HA -0.031 4.318 4.350 -0.002 0.000 0.194 439 E C 0.044 176.640 176.600 -0.006 0.000 0.964 439 E CA 0.131 56.536 56.400 0.008 0.000 0.868 439 E CB 0.338 30.042 29.700 0.008 0.000 0.828 439 E HN 0.466 nan 8.360 nan 0.000 0.481 440 D N 0.581 120.972 120.400 -0.015 0.000 2.479 440 D HA 0.324 4.963 4.640 -0.002 0.000 0.247 440 D C 0.367 176.653 176.300 -0.022 0.000 1.119 440 D CA -0.212 53.774 54.000 -0.023 0.000 0.922 440 D CB 1.256 42.035 40.800 -0.036 0.000 1.014 440 D HN 0.181 nan 8.370 nan 0.000 0.510 441 A N 3.274 126.085 122.820 -0.016 0.000 2.015 441 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 441 A C 1.815 179.388 177.584 -0.018 0.000 1.163 441 A CA 1.325 53.354 52.037 -0.014 0.000 0.646 441 A CB -0.268 18.725 19.000 -0.011 0.000 0.806 441 A HN 0.646 nan 8.150 nan 0.000 0.448 442 E N -0.234 119.954 120.200 -0.021 0.000 2.216 442 E HA 0.112 4.461 4.350 -0.002 0.000 0.192 442 E C 1.878 178.458 176.600 -0.033 0.000 0.988 442 E CA 0.812 57.197 56.400 -0.024 0.000 0.834 442 E CB -0.349 29.338 29.700 -0.022 0.000 0.772 442 E HN 0.406 nan 8.360 nan 0.000 0.479 443 A N 1.530 124.327 122.820 -0.039 0.000 1.898 443 A HA -0.071 4.247 4.320 -0.002 0.000 0.216 443 A C 2.456 180.008 177.584 -0.053 0.000 1.181 443 A CA 1.366 53.371 52.037 -0.053 0.000 0.620 443 A CB -0.666 18.296 19.000 -0.063 0.000 0.819 443 A HN 0.190 nan 8.150 nan 0.000 0.442 444 V N 0.017 119.908 119.914 -0.038 0.000 2.358 444 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 444 V C 2.481 178.565 176.094 -0.017 0.000 1.047 444 V CA 2.156 64.445 62.300 -0.020 0.000 1.035 444 V CB -0.752 31.071 31.823 -0.000 0.000 0.658 444 V HN 0.773 nan 8.190 nan 0.000 0.452 445 E N 0.646 120.834 120.200 -0.020 0.000 2.097 445 E HA -0.358 3.991 4.350 -0.002 0.000 0.196 445 E C 2.302 178.881 176.600 -0.035 0.000 1.000 445 E CA 2.050 58.438 56.400 -0.019 0.000 0.804 445 E CB -0.126 29.563 29.700 -0.018 0.000 0.740 445 E HN 0.833 nan 8.360 nan 0.000 0.454 446 Q N 0.308 120.076 119.800 -0.054 0.000 2.119 446 Q HA -0.188 4.151 4.340 -0.002 0.000 0.201 446 Q C 2.306 178.224 176.000 -0.137 0.000 0.972 446 Q CA 1.422 57.173 55.803 -0.086 0.000 0.847 446 Q CB -0.382 28.303 28.738 -0.088 0.000 0.903 446 Q HN 0.347 nan 8.270 nan 0.000 0.433 447 L N 1.279 122.433 121.223 -0.115 0.000 2.017 447 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 447 L C 2.678 179.498 176.870 -0.085 0.000 1.073 447 L CA 2.127 56.890 54.840 -0.129 0.000 0.745 447 L CB -0.758 41.287 42.059 -0.024 0.000 0.894 447 L HN 0.309 nan 8.230 nan 0.000 0.432 448 R N -0.338 120.149 120.500 -0.022 0.000 2.083 448 R HA -0.210 4.129 4.340 -0.002 0.000 0.237 448 R C 2.189 178.505 176.300 0.026 0.000 1.137 448 R CA 2.060 58.169 56.100 0.016 0.000 0.951 448 R CB -0.312 29.998 30.300 0.016 0.000 0.851 448 R HN 0.547 nan 8.270 nan 0.000 0.434 449 E N -0.238 119.961 120.200 -0.002 0.000 2.085 449 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 449 E C 1.919 178.505 176.600 -0.024 0.000 0.994 449 E CA 1.397 57.811 56.400 0.023 0.000 0.801 449 E CB -0.121 29.573 29.700 -0.010 0.000 0.743 449 E HN 0.490 nan 8.360 nan 0.000 0.453 450 A N 0.701 123.423 122.820 -0.164 0.000 1.930 450 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 450 A C 2.129 179.665 177.584 -0.081 0.000 1.175 450 A CA 0.970 52.827 52.037 -0.299 0.000 0.627 450 A CB -0.463 17.974 19.000 -0.937 0.000 0.815 450 A HN 0.134 nan 8.150 nan 0.000 0.443 451 L N -1.674 119.558 121.223 0.015 0.000 2.109 451 L HA -0.150 4.189 4.340 -0.002 0.000 0.207 451 L C 2.598 179.579 176.870 0.184 0.000 1.086 451 L CA 1.472 56.419 54.840 0.178 0.000 0.760 451 L CB -0.654 41.511 42.059 0.177 0.000 0.910 451 L HN 0.646 nan 8.230 nan 0.000 0.437 452 H N 0.135 119.231 119.070 0.043 0.000 2.321 452 H HA -0.244 4.311 4.556 -0.002 0.000 0.300 452 H C 2.218 177.578 175.328 0.054 0.000 1.087 452 H CA 1.807 57.881 56.048 0.044 0.000 1.319 452 H CB 0.437 30.213 29.762 0.023 0.000 1.379 452 H HN 0.286 nan 8.280 nan 0.000 0.501 453 E N 0.896 121.053 120.200 -0.070 0.000 2.110 453 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 453 E C 2.261 178.861 176.600 -0.000 0.000 0.988 453 E CA 1.310 57.637 56.400 -0.122 0.000 0.804 453 E CB -0.355 29.302 29.700 -0.070 0.000 0.745 453 E HN 0.522 nan 8.360 nan 0.000 0.458 454 A N 0.769 123.645 122.820 0.093 0.000 1.883 454 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 454 A C 2.215 179.885 177.584 0.143 0.000 1.186 454 A CA 1.704 53.828 52.037 0.145 0.000 0.624 454 A CB -1.018 18.107 19.000 0.207 0.000 0.822 454 A HN 0.422 nan 8.150 nan 0.000 0.444 455 L N -0.852 120.454 121.223 0.139 0.000 2.012 455 L HA -0.154 4.185 4.340 -0.002 0.000 0.210 455 L C 2.179 179.145 176.870 0.161 0.000 1.073 455 L CA 1.775 56.715 54.840 0.166 0.000 0.748 455 L CB -0.700 41.469 42.059 0.183 0.000 0.891 455 L HN 0.265 nan 8.230 nan 0.000 0.431 456 L N -0.149 121.110 121.223 0.059 0.000 2.012 456 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 456 L C 2.616 179.506 176.870 0.033 0.000 1.073 456 L CA 1.814 56.660 54.840 0.010 0.000 0.748 456 L CB -1.227 40.762 42.059 -0.117 0.000 0.891 456 L HN 0.432 nan 8.230 nan 0.000 0.431 457 E N -2.013 118.214 120.200 0.045 0.000 2.072 457 E HA -0.281 4.068 4.350 -0.002 0.000 0.191 457 E C 2.134 178.773 176.600 0.064 0.000 0.985 457 E CA 1.314 57.740 56.400 0.045 0.000 0.801 457 E CB -0.342 29.393 29.700 0.057 0.000 0.750 457 E HN 0.478 nan 8.360 nan 0.000 0.452 458 Y N 2.298 122.613 120.300 0.025 0.000 2.128 458 Y HA -0.258 4.291 4.550 -0.002 0.000 0.284 458 Y C 2.114 178.030 175.900 0.026 0.000 1.154 458 Y CA 1.679 59.797 58.100 0.030 0.000 1.149 458 Y CB 0.060 38.545 38.460 0.041 0.000 0.976 458 Y HN -0.076 nan 8.280 nan 0.000 0.505 459 E N 0.325 120.522 120.200 -0.005 0.000 2.077 459 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 459 E C 2.430 178.949 176.600 -0.135 0.000 0.989 459 E CA 1.154 57.504 56.400 -0.084 0.000 0.800 459 E CB -0.752 28.982 29.700 0.058 0.000 0.746 459 E HN 0.585 nan 8.360 nan 0.000 0.452 460 A N 0.812 123.585 122.820 -0.078 0.000 2.019 460 A HA -0.060 4.259 4.320 -0.002 0.000 0.219 460 A C 2.255 179.782 177.584 -0.095 0.000 1.164 460 A CA 1.700 53.697 52.037 -0.065 0.000 0.644 460 A CB -0.570 18.409 19.000 -0.036 0.000 0.805 460 A HN 0.292 nan 8.150 nan 0.000 0.449 461 G N -1.037 107.676 108.800 -0.145 0.000 3.189 461 G HA2 0.192 4.151 3.960 -0.002 0.000 0.225 461 G HA3 0.192 4.151 3.960 -0.002 0.000 0.225 461 G C 0.807 175.588 174.900 -0.198 0.000 1.159 461 G CA -0.513 44.502 45.100 -0.141 0.000 0.763 461 G HN 0.395 nan 8.290 nan 0.000 0.549 468 G N 0.507 109.314 108.800 0.011 0.000 2.134 468 G HA2 0.386 4.345 3.960 -0.002 0.000 0.246 468 G HA3 0.386 4.345 3.960 -0.002 0.000 0.246 468 G C 1.264 176.171 174.900 0.012 0.000 1.024 468 G CA 0.489 45.594 45.100 0.010 0.000 0.895 468 G HN 1.239 nan 8.290 nan 0.000 0.420 469 A N 2.648 125.472 122.820 0.008 0.000 2.168 469 A HA 0.135 4.454 4.320 -0.002 0.000 0.215 469 A C 1.299 178.891 177.584 0.012 0.000 1.152 469 A CA 1.109 53.152 52.037 0.009 0.000 0.716 469 A CB -0.054 18.948 19.000 0.003 0.000 0.794 469 A HN 0.758 nan 8.150 nan 0.000 0.465 473 R N 1.684 122.211 120.500 0.045 0.000 2.083 473 R HA 0.106 4.444 4.340 -0.002 0.000 0.237 473 R C 1.822 178.166 176.300 0.073 0.000 1.137 473 R CA 2.531 58.663 56.100 0.054 0.000 0.951 473 R CB -0.677 29.656 30.300 0.056 0.000 0.851 473 R HN 0.329 nan 8.270 nan 0.000 0.434 474 A N -0.333 122.540 122.820 0.087 0.000 1.883 474 A HA -0.048 4.271 4.320 -0.002 0.000 0.217 474 A C 2.443 180.087 177.584 0.100 0.000 1.186 474 A CA 1.788 53.893 52.037 0.114 0.000 0.624 474 A CB -1.524 17.561 19.000 0.142 0.000 0.822 474 A HN 0.557 nan 8.150 nan 0.000 0.444 475 G N -0.709 108.142 108.800 0.086 0.000 2.442 475 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.219 475 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.219 475 G C 1.750 176.675 174.900 0.041 0.000 1.141 475 G CA 0.925 46.061 45.100 0.061 0.000 0.763 475 G HN 0.584 nan 8.290 nan 0.000 0.554 476 R N -0.247 120.278 120.500 0.043 0.000 2.096 476 R HA 0.076 4.414 4.340 -0.002 0.000 0.235 476 R C 2.586 178.906 176.300 0.033 0.000 1.127 476 R CA 0.833 56.952 56.100 0.033 0.000 0.968 476 R CB -0.393 29.927 30.300 0.032 0.000 0.861 476 R HN 0.360 nan 8.270 nan 0.000 0.440 477 L N 0.524 121.774 121.223 0.046 0.000 2.056 477 L HA -0.162 4.177 4.340 -0.002 0.000 0.207 477 L C 2.341 179.230 176.870 0.032 0.000 1.078 477 L CA 1.145 56.013 54.840 0.046 0.000 0.749 477 L CB -0.567 41.532 42.059 0.066 0.000 0.901 477 L HN 0.184 nan 8.230 nan 0.000 0.433 478 L N -0.218 121.022 121.223 0.028 0.000 2.127 478 L HA -0.215 4.123 4.340 -0.002 0.000 0.211 478 L C 2.390 179.258 176.870 -0.003 0.000 1.089 478 L CA 1.151 55.992 54.840 0.002 0.000 0.757 478 L CB -0.507 41.538 42.059 -0.024 0.000 0.899 478 L HN 0.323 nan 8.230 nan 0.000 0.434 479 L N -0.152 121.073 121.223 0.004 0.000 2.551 479 L HA -0.100 4.239 4.340 -0.002 0.000 0.228 479 L C 2.460 179.330 176.870 -0.000 0.000 1.153 479 L CA 1.129 55.969 54.840 0.001 0.000 0.851 479 L CB -0.524 41.537 42.059 0.004 0.000 0.959 479 L HN 0.418 nan 8.230 nan 0.000 0.451 480 T N -4.084 110.471 114.554 0.003 0.000 3.081 480 T HA 0.070 4.419 4.350 -0.002 0.000 0.250 480 T C 1.679 176.377 174.700 -0.003 0.000 1.100 480 T CA 0.043 62.143 62.100 0.001 0.000 1.038 480 T CB -0.040 68.831 68.868 0.006 0.000 0.962 480 T HN 0.210 nan 8.240 nan 0.000 0.516 481 L N 0.783 122.004 121.223 -0.004 0.000 2.141 481 L HA 0.079 4.418 4.340 -0.002 0.000 0.209 481 L C -0.440 176.422 176.870 -0.012 0.000 1.094 481 L CA 1.009 55.845 54.840 -0.007 0.000 0.763 481 L CB -1.394 40.660 42.059 -0.010 0.000 0.908 481 L HN 0.235 nan 8.230 nan 0.000 0.437 482 P HA -0.190 nan 4.420 nan 0.000 0.216 482 P C 1.777 179.069 177.300 -0.014 0.000 1.153 482 P CA 1.055 64.147 63.100 -0.013 0.000 0.848 482 P CB 0.063 31.755 31.700 -0.012 0.000 0.787 483 L N -0.779 120.437 121.223 -0.013 0.000 2.083 483 L HA -0.108 4.231 4.340 -0.002 0.000 0.209 483 L C 2.080 178.939 176.870 -0.019 0.000 1.083 483 L CA 1.578 56.409 54.840 -0.015 0.000 0.752 483 L CB -1.547 40.503 42.059 -0.015 0.000 0.899 483 L HN -0.135 nan 8.230 nan 0.000 0.433 484 L N -0.093 121.118 121.223 -0.019 0.000 2.012 484 L HA -0.217 4.121 4.340 -0.002 0.000 0.210 484 L C 2.733 179.584 176.870 -0.032 0.000 1.073 484 L CA 2.142 56.968 54.840 -0.024 0.000 0.748 484 L CB -0.784 41.264 42.059 -0.019 0.000 0.891 484 L HN 0.368 nan 8.230 nan 0.000 0.431 485 R N -0.941 119.542 120.500 -0.029 0.000 2.073 485 R HA -0.223 4.116 4.340 -0.002 0.000 0.234 485 R C 2.470 178.751 176.300 -0.032 0.000 1.134 485 R CA 1.867 57.947 56.100 -0.034 0.000 0.952 485 R CB -0.390 29.895 30.300 -0.025 0.000 0.850 485 R HN 0.650 nan 8.270 nan 0.000 0.433 486 Q N -0.433 119.353 119.800 -0.023 0.000 2.061 486 Q HA -0.165 4.174 4.340 -0.002 0.000 0.204 486 Q C 1.558 177.548 176.000 -0.017 0.000 0.984 486 Q CA 2.390 58.183 55.803 -0.017 0.000 0.846 486 Q CB -0.024 28.706 28.738 -0.013 0.000 0.902 486 Q HN 0.365 nan 8.270 nan 0.000 0.421 487 T N 0.645 115.186 114.554 -0.021 0.000 2.708 487 T HA -0.155 4.193 4.350 -0.002 0.000 0.266 487 T C 1.806 176.493 174.700 -0.021 0.000 1.037 487 T CA 1.337 63.425 62.100 -0.019 0.000 1.146 487 T CB -0.471 68.382 68.868 -0.024 0.000 0.865 487 T HN 0.491 nan 8.240 nan 0.000 0.435 488 A N 1.494 124.287 122.820 -0.046 0.000 1.908 488 A HA 0.074 4.393 4.320 -0.002 0.000 0.218 488 A C 2.661 180.210 177.584 -0.057 0.000 1.181 488 A CA 1.935 53.923 52.037 -0.081 0.000 0.627 488 A CB -1.445 17.470 19.000 -0.141 0.000 0.818 488 A HN 0.519 nan 8.150 nan 0.000 0.445 489 G N -0.474 108.307 108.800 -0.033 0.000 2.440 489 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.218 489 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.218 489 G C 1.688 176.606 174.900 0.029 0.000 1.154 489 G CA 1.222 46.321 45.100 -0.002 0.000 0.767 489 G HN 0.579 nan 8.290 nan 0.000 0.552 490 K N -0.241 120.174 120.400 0.024 0.000 2.057 490 K HA 0.006 4.325 4.320 -0.002 0.000 0.207 490 K C 2.616 179.267 176.600 0.084 0.000 1.049 490 K CA 0.963 57.275 56.287 0.041 0.000 0.931 490 K CB -0.239 32.271 32.500 0.017 0.000 0.714 490 K HN 0.203 nan 8.250 nan 0.000 0.440 491 V N 1.702 121.669 119.914 0.088 0.000 2.295 491 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 491 V C 2.176 178.450 176.094 0.300 0.000 1.049 491 V CA 1.656 64.066 62.300 0.184 0.000 1.024 491 V CB -0.404 31.505 31.823 0.143 0.000 0.648 491 V HN 0.270 nan 8.190 nan 0.000 0.447 492 L N 0.036 121.367 121.223 0.181 0.000 2.046 492 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 492 L C 2.706 179.770 176.870 0.323 0.000 1.077 492 L CA 1.587 56.571 54.840 0.239 0.000 0.747 492 L CB -0.772 41.343 42.059 0.093 0.000 0.896 492 L HN 0.351 nan 8.230 nan 0.000 0.432 493 A N -0.624 122.315 122.820 0.199 0.000 1.933 493 A HA -0.296 4.022 4.320 -0.002 0.000 0.218 493 A C 2.117 179.790 177.584 0.149 0.000 1.175 493 A CA 1.936 54.069 52.037 0.161 0.000 0.628 493 A CB -0.833 18.222 19.000 0.092 0.000 0.814 493 A HN 0.555 nan 8.150 nan 0.000 0.444 494 H N -1.581 117.507 119.070 0.029 0.000 2.353 494 H HA -0.105 4.450 4.556 -0.002 0.000 0.300 494 H C 1.487 176.693 175.328 -0.203 0.000 1.090 494 H CA 2.188 58.157 56.048 -0.133 0.000 1.327 494 H CB -0.313 29.287 29.762 -0.270 0.000 1.383 494 H HN 0.451 nan 8.280 nan 0.000 0.508 495 F N -1.409 118.510 119.950 -0.052 0.000 2.367 495 F HA -0.011 4.515 4.527 -0.002 0.000 0.298 495 F C 1.515 177.197 175.800 -0.196 0.000 1.094 495 F CA 0.532 58.425 58.000 -0.178 0.000 1.409 495 F CB -0.235 38.681 39.000 -0.139 0.000 1.064 495 F HN 0.198 nan 8.300 nan 0.000 0.528 496 Y N 0.334 120.678 120.300 0.073 0.000 2.519 496 Y HA 0.262 4.811 4.550 -0.002 0.000 0.287 496 Y C 1.636 177.529 175.900 -0.012 0.000 1.128 496 Y CA 0.416 58.544 58.100 0.047 0.000 1.282 496 Y CB -0.502 38.001 38.460 0.072 0.000 1.027 496 Y HN 0.017 nan 8.280 nan 0.000 0.551 497 G N 0.433 109.263 108.800 0.050 0.000 2.825 497 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.684 497 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.684 497 G C -0.610 174.321 174.900 0.052 0.000 1.528 497 G CA -0.385 44.710 45.100 -0.009 0.000 0.963 497 G HN 0.610 nan 8.290 nan 0.000 0.577 501 E N 1.998 122.270 120.200 0.119 0.000 2.015 501 E HA 0.045 4.393 4.350 -0.002 0.000 0.191 501 E C 1.187 177.881 176.600 0.157 0.000 0.991 501 E CA 0.898 57.361 56.400 0.106 0.000 0.802 501 E CB 0.108 29.843 29.700 0.060 0.000 0.759 501 E HN 0.830 nan 8.360 nan 0.000 0.447 502 G N 1.096 110.026 108.800 0.216 0.000 2.151 502 G HA2 -0.165 3.793 3.960 -0.002 0.000 0.156 502 G HA3 -0.165 3.793 3.960 -0.002 0.000 0.156 502 G C 0.671 175.567 174.900 -0.007 0.000 1.017 502 G CA 0.260 45.482 45.100 0.203 0.000 0.686 502 G HN -0.042 nan 8.290 nan 0.000 0.503 503 K N -0.238 120.142 120.400 -0.035 0.000 2.032 503 K HA 0.018 4.337 4.320 -0.002 0.000 0.209 503 K C 1.246 177.789 176.600 -0.096 0.000 1.048 503 K CA 1.633 57.886 56.287 -0.058 0.000 0.927 503 K CB -0.415 32.047 32.500 -0.063 0.000 0.712 503 K HN 0.722 nan 8.250 nan 0.000 0.441 504 V N 3.454 123.260 119.914 -0.180 0.000 2.327 504 V HA 0.180 4.299 4.120 -0.002 0.000 0.272 504 V C -2.646 173.174 176.094 -0.458 0.000 1.019 504 V CA -1.585 60.604 62.300 -0.185 0.000 0.814 504 V CB 1.505 33.317 31.823 -0.017 0.000 1.040 504 V HN -0.008 nan 8.190 nan 0.000 0.440 505 P HA 0.324 nan 4.420 nan 0.000 0.238 505 P C 0.978 178.210 177.300 -0.113 0.000 1.794 505 P CA -0.126 62.706 63.100 -0.448 0.000 1.088 505 P CB 0.525 32.202 31.700 -0.038 0.000 1.923 506 M N 0.239 119.755 119.600 -0.140 0.000 2.213 506 M HA -0.170 4.309 4.480 -0.002 0.000 0.263 506 M C 1.698 178.221 176.300 0.372 0.000 1.062 506 M CA 1.515 56.923 55.300 0.181 0.000 1.105 506 M CB -0.644 32.121 32.600 0.275 0.000 1.385 506 M HN 0.381 nan 8.290 nan 0.000 0.417 507 H N 0.773 120.187 119.070 0.574 0.000 2.353 507 H HA -0.080 4.474 4.556 -0.002 0.000 0.300 507 H C 2.119 177.641 175.328 0.323 0.000 1.090 507 H CA 1.210 57.560 56.048 0.504 0.000 1.327 507 H CB -0.265 29.762 29.762 0.441 0.000 1.383 507 H HN 0.201 nan 8.280 nan 0.000 0.508 508 K N 0.870 121.495 120.400 0.375 0.000 2.002 508 K HA -0.101 4.218 4.320 -0.002 0.000 0.209 508 K C 2.427 179.100 176.600 0.120 0.000 1.048 508 K CA 0.449 56.859 56.287 0.206 0.000 0.930 508 K CB -1.081 31.516 32.500 0.162 0.000 0.714 508 K HN 0.164 nan 8.250 nan 0.000 0.438 509 L N 0.597 121.887 121.223 0.111 0.000 2.013 509 L HA -0.171 4.168 4.340 -0.002 0.000 0.212 509 L C 2.269 179.123 176.870 -0.027 0.000 1.073 509 L CA 1.600 56.465 54.840 0.042 0.000 0.753 509 L CB -0.658 41.440 42.059 0.066 0.000 0.890 509 L HN 0.148 nan 8.230 nan 0.000 0.432 510 F N -0.840 118.993 119.950 -0.194 0.000 2.102 510 F HA -0.237 4.290 4.527 -0.001 0.000 0.298 510 F C 2.288 177.938 175.800 -0.250 0.000 1.105 510 F CA 1.814 59.546 58.000 -0.448 0.000 1.239 510 F CB -0.185 38.257 39.000 -0.929 0.000 0.991 510 F HN 0.105 nan 8.300 nan 0.000 0.474 511 L N 0.299 121.470 121.223 -0.086 0.000 1.989 511 L HA -0.278 4.060 4.340 -0.002 0.000 0.211 511 L C 2.313 179.065 176.870 -0.197 0.000 1.071 511 L CA 2.127 56.894 54.840 -0.122 0.000 0.749 511 L CB -0.571 41.513 42.059 0.041 0.000 0.890 511 L HN 0.228 nan 8.230 nan 0.000 0.431 512 E N -0.728 119.396 120.200 -0.128 0.000 2.070 512 E HA -0.338 4.011 4.350 -0.002 0.000 0.197 512 E C 1.990 178.482 176.600 -0.180 0.000 1.004 512 E CA 2.070 58.399 56.400 -0.118 0.000 0.805 512 E CB -0.180 29.478 29.700 -0.069 0.000 0.744 512 E HN 0.344 nan 8.360 nan 0.000 0.451 513 M N 0.372 119.815 119.600 -0.262 0.000 2.175 513 M HA -0.085 4.393 4.480 -0.002 0.000 0.264 513 M C 1.940 178.023 176.300 -0.362 0.000 1.063 513 M CA 1.109 56.233 55.300 -0.294 0.000 1.119 513 M CB -0.238 32.166 32.600 -0.327 0.000 1.377 513 M HN 0.166 nan 8.290 nan 0.000 0.415 514 L N 0.823 121.715 121.223 -0.551 0.000 2.017 514 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 514 L C 2.273 179.004 176.870 -0.232 0.000 1.073 514 L CA 2.471 57.020 54.840 -0.485 0.000 0.745 514 L CB -1.028 40.665 42.059 -0.609 0.000 0.894 514 L HN 0.645 nan 8.230 nan 0.000 0.432 515 E N -0.903 119.187 120.200 -0.184 0.000 2.274 515 E HA -0.109 4.240 4.350 -0.002 0.000 0.194 515 E C 1.842 178.389 176.600 -0.089 0.000 0.996 515 E CA 0.860 57.197 56.400 -0.106 0.000 0.840 515 E CB -0.395 29.258 29.700 -0.079 0.000 0.772 515 E HN 0.504 nan 8.360 nan 0.000 0.491 516 A N 1.067 123.822 122.820 -0.107 0.000 2.014 516 A HA 0.018 4.337 4.320 -0.002 0.000 0.218 516 A C 2.112 179.652 177.584 -0.073 0.000 1.163 516 A CA 1.072 53.060 52.037 -0.083 0.000 0.652 516 A CB -0.288 18.660 19.000 -0.087 0.000 0.808 516 A HN 0.257 nan 8.150 nan 0.000 0.449 517 M N -1.565 117.982 119.600 -0.088 0.000 2.615 517 M HA 0.270 4.749 4.480 -0.002 0.000 0.262 517 M C 0.736 177.013 176.300 -0.038 0.000 1.198 517 M CA 0.398 55.660 55.300 -0.063 0.000 1.165 517 M CB 0.124 32.678 32.600 -0.075 0.000 1.310 517 M HN 0.287 nan 8.290 nan 0.000 0.494 518 M N 0.000 119.574 119.600 -0.043 0.000 2.572 518 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 518 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 518 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 518 M HN 0.000 nan 8.290 nan 0.000 0.411