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 3hkl_1_B DATA FIRST_RESID 309 DATA SEQUENCE GPRGSKGYcA QYRGEVcDAV LVKDSLVFFN TSYPDPEEAQ ELLIHTAWNE DATA SEQUENCE LKAVSPLcRP AAEALLcNHL FQEcSPGVLP TPMPIcREYc LAVKELFcAK DATA SEQUENCE EWLAMEGKTH RGLYRSGMHF LPVPEcSKLP SMHQDPTAcT RLPYLDYKXX DATA SEQUENCE XXXTFPSI 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 309 G HA2 0.000 nan 3.960 nan 0.000 0.244 309 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 309 G C 0.000 174.975 174.900 0.124 0.000 0.946 309 G CA 0.000 45.171 45.100 0.119 0.000 0.502 310 P HA 0.512 nan 4.420 nan 0.000 0.265 310 P C 0.104 177.504 177.300 0.167 0.000 1.187 310 P CA 0.216 63.389 63.100 0.123 0.000 0.766 310 P CB 0.384 32.156 31.700 0.119 0.000 0.820 311 R N 0.810 121.391 120.500 0.135 0.000 2.750 311 R HA 0.862 5.201 4.340 -0.002 0.000 0.281 311 R C 0.013 176.387 176.300 0.124 0.000 0.972 311 R CA -0.116 56.076 56.100 0.153 0.000 0.912 311 R CB 1.782 32.130 30.300 0.080 0.000 1.187 311 R HN 0.803 nan 8.270 nan 0.000 0.464 312 G N -1.277 107.607 108.800 0.141 0.000 2.706 312 G HA2 0.407 4.366 3.960 -0.002 0.000 0.307 312 G HA3 0.407 4.366 3.960 -0.002 0.000 0.307 312 G C 0.763 175.723 174.900 0.100 0.000 1.307 312 G CA 0.587 45.752 45.100 0.108 0.000 0.790 312 G HN 1.055 nan 8.290 nan 0.000 0.503 313 S N -0.902 114.846 115.700 0.079 0.000 2.399 313 S HA -0.048 4.421 4.470 -0.002 0.000 0.231 313 S C 1.635 176.275 174.600 0.066 0.000 1.022 313 S CA 1.830 60.066 58.200 0.060 0.000 0.983 313 S CB -0.189 63.038 63.200 0.044 0.000 0.803 313 S HN 0.361 nan 8.310 nan 0.000 0.480 314 K N 0.235 120.695 120.400 0.100 0.000 2.355 314 K HA 0.392 4.711 4.320 -0.002 0.000 0.198 314 K C 0.834 177.514 176.600 0.134 0.000 1.039 314 K CA 0.575 56.926 56.287 0.107 0.000 1.075 314 K CB 0.989 33.561 32.500 0.120 0.000 0.870 314 K HN 0.427 nan 8.250 nan 0.000 0.540 315 G N 0.684 109.560 108.800 0.127 0.000 2.317 315 G HA2 0.333 4.291 3.960 -0.002 0.000 0.293 315 G HA3 0.333 4.291 3.960 -0.002 0.000 0.293 315 G C -2.078 172.850 174.900 0.047 0.000 1.287 315 G CA -0.810 44.219 45.100 -0.117 0.000 0.850 315 G HN 0.060 nan 8.290 nan 0.000 0.515 316 Y N -2.517 117.636 120.300 -0.245 0.000 2.638 316 Y HA 0.756 5.305 4.550 -0.002 0.000 0.335 316 Y C -0.513 175.398 175.900 0.019 0.000 1.155 316 Y CA -1.725 56.363 58.100 -0.020 0.000 1.046 316 Y CB 0.854 39.322 38.460 0.013 0.000 1.303 316 Y HN 0.710 nan 8.280 nan 0.000 0.460 317 c N 2.419 121.191 118.600 0.288 0.000 2.355 317 c HA 1.025 5.594 4.570 -0.002 0.000 0.332 317 c C 0.114 174.417 174.090 0.354 0.000 1.255 317 c CA 0.153 56.622 56.329 0.232 0.000 1.792 317 c CB 0.197 42.828 42.510 0.200 0.000 2.300 317 c HN 1.046 nan 8.230 nan 0.000 0.515 318 A N 2.798 125.838 122.820 0.366 0.000 2.610 318 A HA 0.670 4.989 4.320 -0.002 0.000 0.291 318 A C -1.423 176.382 177.584 0.369 0.000 1.086 318 A CA -0.620 51.660 52.037 0.405 0.000 0.677 318 A CB 0.771 20.107 19.000 0.559 0.000 1.278 318 A HN 0.801 nan 8.150 nan 0.000 0.414 319 Q N 0.095 120.056 119.800 0.269 0.000 2.352 319 Q HA 0.278 4.616 4.340 -0.002 0.000 0.260 319 Q C -0.956 175.222 176.000 0.296 0.000 0.976 319 Q CA -0.028 55.910 55.803 0.225 0.000 0.881 319 Q CB 0.790 29.608 28.738 0.133 0.000 1.235 319 Q HN 0.639 nan 8.270 nan 0.000 0.419 320 Y N 1.929 122.306 120.300 0.128 0.000 2.544 320 Y HA -0.036 4.513 4.550 -0.002 0.000 0.330 320 Y C 0.376 176.282 175.900 0.011 0.000 1.136 320 Y CA 0.657 58.805 58.100 0.081 0.000 1.417 320 Y CB 0.402 38.801 38.460 -0.101 0.000 1.229 320 Y HN 0.569 nan 8.280 nan 0.000 0.532 321 R N 3.699 123.887 120.500 -0.520 0.000 2.437 321 R HA 0.235 4.574 4.340 -0.002 0.000 0.257 321 R C 0.790 176.700 176.300 -0.649 0.000 0.927 321 R CA 0.242 56.073 56.100 -0.448 0.000 1.078 321 R CB 0.606 30.758 30.300 -0.246 0.000 1.161 321 R HN 0.825 nan 8.270 nan 0.000 0.529 322 G N 1.142 109.140 108.800 -1.337 0.000 2.543 322 G HA2 0.067 4.026 3.960 -0.002 0.000 0.290 322 G HA3 0.067 4.026 3.960 -0.002 0.000 0.290 322 G C 0.451 175.039 174.900 -0.519 0.000 1.310 322 G CA -0.342 44.235 45.100 -0.871 0.000 1.025 322 G HN 0.275 nan 8.290 nan 0.000 0.502 323 E N -1.886 118.190 120.200 -0.207 0.000 2.434 323 E HA 0.078 4.427 4.350 -0.002 0.000 0.207 323 E C 1.785 178.301 176.600 -0.140 0.000 0.929 323 E CA -0.030 56.310 56.400 -0.100 0.000 1.001 323 E CB 0.245 29.900 29.700 -0.075 0.000 1.016 323 E HN 0.163 nan 8.360 nan 0.000 0.502 324 V N 1.243 120.980 119.914 -0.294 0.000 2.261 324 V HA -0.259 3.859 4.120 -0.002 0.000 0.246 324 V C 1.997 177.665 176.094 -0.711 0.000 1.047 324 V CA 1.733 63.609 62.300 -0.706 0.000 1.015 324 V CB -0.295 30.901 31.823 -1.044 0.000 0.642 324 V HN 0.554 nan 8.190 nan 0.000 0.446 325 c N -0.027 118.304 118.600 -0.448 0.000 2.625 325 c HA 0.125 4.694 4.570 -0.002 0.000 0.285 325 c C 2.209 176.115 174.090 -0.307 0.000 1.279 325 c CA -0.330 55.710 56.329 -0.481 0.000 1.698 325 c CB -1.184 40.802 42.510 -0.874 0.000 1.821 325 c HN 0.600 nan 8.230 nan 0.000 0.600 326 D N 2.262 122.643 120.400 -0.032 0.000 2.116 326 D HA -0.144 4.494 4.640 -0.002 0.000 0.193 326 D C 2.175 178.478 176.300 0.004 0.000 0.998 326 D CA 1.942 55.982 54.000 0.065 0.000 0.836 326 D CB 0.002 40.846 40.800 0.073 0.000 0.951 326 D HN 0.434 nan 8.370 nan 0.000 0.449 327 A N -0.523 122.303 122.820 0.009 0.000 2.119 327 A HA 0.020 4.338 4.320 -0.002 0.000 0.217 327 A C 2.399 179.993 177.584 0.016 0.000 1.153 327 A CA 0.939 52.991 52.037 0.024 0.000 0.692 327 A CB -0.060 18.970 19.000 0.050 0.000 0.799 327 A HN 0.218 nan 8.150 nan 0.000 0.458 328 V N -0.078 119.839 119.914 0.004 0.000 2.492 328 V HA 0.078 4.197 4.120 -0.002 0.000 0.241 328 V C 1.075 177.153 176.094 -0.028 0.000 1.041 328 V CA 0.480 62.784 62.300 0.007 0.000 1.057 328 V CB -0.549 31.306 31.823 0.053 0.000 0.711 328 V HN 0.433 nan 8.190 nan 0.000 0.468 329 L N 0.796 121.963 121.223 -0.092 0.000 2.397 329 L HA 0.229 4.567 4.340 -0.002 0.000 0.271 329 L C -0.120 176.730 176.870 -0.034 0.000 1.148 329 L CA -0.267 54.517 54.840 -0.094 0.000 0.825 329 L CB 0.904 42.826 42.059 -0.228 0.000 1.117 329 L HN -0.016 nan 8.230 nan 0.000 0.456 330 V N 3.268 123.175 119.914 -0.011 0.000 2.540 330 V HA -0.051 4.068 4.120 -0.002 0.000 0.297 330 V C 1.554 177.660 176.094 0.021 0.000 1.024 330 V CA 0.813 63.117 62.300 0.007 0.000 1.105 330 V CB 0.536 32.367 31.823 0.013 0.000 0.938 330 V HN 1.020 nan 8.190 nan 0.000 0.482 331 K N 3.477 123.892 120.400 0.025 0.000 2.059 331 K HA -0.246 4.072 4.320 -0.002 0.000 0.212 331 K C 1.651 178.279 176.600 0.047 0.000 1.050 331 K CA 2.477 58.785 56.287 0.036 0.000 0.927 331 K CB -1.484 31.032 32.500 0.027 0.000 0.714 331 K HN 1.005 nan 8.250 nan 0.000 0.447 332 D N 0.492 120.917 120.400 0.040 0.000 2.363 332 D HA 0.288 4.927 4.640 -0.002 0.000 0.214 332 D C 1.066 177.398 176.300 0.054 0.000 1.093 332 D CA 0.551 54.578 54.000 0.046 0.000 0.837 332 D CB -0.308 40.513 40.800 0.035 0.000 0.948 332 D HN 0.747 nan 8.370 nan 0.000 0.507 333 S N -0.437 115.295 115.700 0.053 0.000 2.585 333 S HA 0.516 4.985 4.470 -0.002 0.000 0.273 333 S C 0.117 174.764 174.600 0.078 0.000 1.339 333 S CA -0.494 57.739 58.200 0.055 0.000 1.028 333 S CB 1.085 64.308 63.200 0.039 0.000 0.906 333 S HN 0.374 nan 8.310 nan 0.000 0.528 334 L N 2.175 123.445 121.223 0.078 0.000 2.307 334 L HA 0.627 4.966 4.340 -0.002 0.000 0.282 334 L C -0.003 176.909 176.870 0.070 0.000 1.051 334 L CA -0.963 53.938 54.840 0.102 0.000 0.804 334 L CB 1.393 43.517 42.059 0.109 0.000 1.197 334 L HN 0.734 nan 8.230 nan 0.000 0.431 335 V N -0.292 119.649 119.914 0.045 0.000 2.960 335 V HA 0.525 4.643 4.120 -0.002 0.000 0.315 335 V C -0.728 175.213 176.094 -0.255 0.000 1.087 335 V CA -0.934 61.318 62.300 -0.080 0.000 0.982 335 V CB 2.008 33.772 31.823 -0.099 0.000 1.039 335 V HN 0.507 nan 8.190 nan 0.000 0.437 336 F N 3.102 122.803 119.950 -0.415 0.000 2.410 336 F HA 0.742 5.268 4.527 -0.002 0.000 0.348 336 F C -0.787 174.588 175.800 -0.708 0.000 1.106 336 F CA -0.969 56.779 58.000 -0.420 0.000 1.163 336 F CB 0.684 39.536 39.000 -0.248 0.000 1.129 336 F HN 0.468 nan 8.300 nan 0.000 0.516 337 F N 4.843 124.150 119.950 -1.072 0.000 2.467 337 F HA 0.275 4.801 4.527 -0.002 0.000 0.336 337 F C 0.050 175.099 175.800 -1.252 0.000 1.123 337 F CA -0.995 56.415 58.000 -0.984 0.000 0.964 337 F CB 1.094 39.512 39.000 -0.970 0.000 1.136 337 F HN 0.393 nan 8.300 nan 0.000 0.447 338 N N 1.850 120.243 118.700 -0.512 0.000 2.437 338 N HA 0.062 4.800 4.740 -0.002 0.000 0.243 338 N C 0.733 176.079 175.510 -0.273 0.000 1.041 338 N CA -0.068 52.741 53.050 -0.401 0.000 0.940 338 N CB 1.144 39.513 38.487 -0.196 0.000 1.133 338 N HN 0.730 nan 8.380 nan 0.000 0.506 339 T N -0.637 113.795 114.554 -0.203 0.000 3.194 339 T HA 0.026 4.375 4.350 -0.002 0.000 0.251 339 T C 1.460 176.097 174.700 -0.105 0.000 1.132 339 T CA 0.053 62.112 62.100 -0.068 0.000 1.028 339 T CB -0.078 68.814 68.868 0.040 0.000 0.976 339 T HN 0.222 nan 8.240 nan 0.000 0.535 340 S N 0.686 116.226 115.700 -0.267 0.000 2.442 340 S HA 0.083 4.551 4.470 -0.002 0.000 0.236 340 S C -0.125 174.370 174.600 -0.175 0.000 1.007 340 S CA 0.495 58.520 58.200 -0.292 0.000 0.965 340 S CB -0.297 62.608 63.200 -0.491 0.000 0.773 340 S HN 0.663 nan 8.310 nan 0.000 0.504 341 Y N 0.961 121.271 120.300 0.016 0.000 2.457 341 Y HA 0.516 5.064 4.550 -0.002 0.000 0.333 341 Y C -2.541 173.367 175.900 0.013 0.000 1.119 341 Y CA -3.943 54.164 58.100 0.011 0.000 1.143 341 Y CB -0.206 38.256 38.460 0.004 0.000 1.230 341 Y HN -0.100 nan 8.280 nan 0.000 0.469 342 P HA 0.101 nan 4.420 nan 0.000 0.285 342 P C -0.443 176.908 177.300 0.084 0.000 1.259 342 P CA -0.269 62.890 63.100 0.098 0.000 0.794 342 P CB 0.674 32.413 31.700 0.066 0.000 0.940 343 D N 3.331 123.767 120.400 0.060 0.000 2.802 343 D HA -0.144 4.494 4.640 -0.002 0.000 0.229 343 D C -1.080 175.248 176.300 0.047 0.000 1.203 343 D CA 0.159 54.181 54.000 0.036 0.000 0.712 343 D CB -0.381 40.425 40.800 0.011 0.000 0.973 343 D HN 0.278 nan 8.370 nan 0.000 0.407 344 P HA -0.187 nan 4.420 nan 0.000 0.218 344 P C 1.296 178.655 177.300 0.098 0.000 1.148 344 P CA 1.164 64.340 63.100 0.125 0.000 0.822 344 P CB 0.201 31.972 31.700 0.118 0.000 0.784 345 E N -0.085 120.043 120.200 -0.120 0.000 2.077 345 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 345 E C 2.126 178.738 176.600 0.020 0.000 0.989 345 E CA 0.811 57.067 56.400 -0.240 0.000 0.800 345 E CB -0.238 29.112 29.700 -0.583 0.000 0.746 345 E HN 0.319 nan 8.360 nan 0.000 0.452 346 E N 0.631 120.829 120.200 -0.003 0.000 2.047 346 E HA -0.136 4.213 4.350 -0.002 0.000 0.191 346 E C 2.112 178.750 176.600 0.063 0.000 0.987 346 E CA 0.966 57.381 56.400 0.025 0.000 0.799 346 E CB -0.194 29.505 29.700 -0.003 0.000 0.752 346 E HN 0.212 nan 8.360 nan 0.000 0.449 347 A N 1.327 124.180 122.820 0.056 0.000 1.877 347 A HA -0.236 4.082 4.320 -0.002 0.000 0.216 347 A C 2.147 179.756 177.584 0.041 0.000 1.186 347 A CA 1.635 53.690 52.037 0.029 0.000 0.620 347 A CB -0.594 18.407 19.000 0.001 0.000 0.822 347 A HN 0.214 nan 8.150 nan 0.000 0.443 348 Q N -1.199 118.656 119.800 0.092 0.000 2.124 348 Q HA -0.221 4.118 4.340 -0.002 0.000 0.202 348 Q C 2.097 178.257 176.000 0.268 0.000 0.977 348 Q CA 1.661 57.496 55.803 0.054 0.000 0.850 348 Q CB -0.118 28.597 28.738 -0.038 0.000 0.901 348 Q HN 0.735 nan 8.270 nan 0.000 0.429 349 E N 0.623 121.050 120.200 0.379 0.000 2.106 349 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 349 E C 1.668 178.453 176.600 0.310 0.000 0.984 349 E CA 0.524 57.156 56.400 0.386 0.000 0.806 349 E CB -0.113 29.746 29.700 0.265 0.000 0.750 349 E HN 0.216 nan 8.360 nan 0.000 0.458 350 L N 0.014 121.349 121.223 0.188 0.000 2.046 350 L HA -0.068 4.270 4.340 -0.002 0.000 0.208 350 L C 2.098 179.049 176.870 0.136 0.000 1.077 350 L CA 1.426 56.343 54.840 0.129 0.000 0.747 350 L CB -0.677 41.407 42.059 0.043 0.000 0.896 350 L HN 0.311 nan 8.230 nan 0.000 0.432 351 L N -0.669 120.611 121.223 0.096 0.000 2.017 351 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 351 L C 2.371 179.313 176.870 0.119 0.000 1.073 351 L CA 1.917 56.798 54.840 0.069 0.000 0.745 351 L CB -0.734 41.320 42.059 -0.008 0.000 0.894 351 L HN 0.362 nan 8.230 nan 0.000 0.432 352 I N -1.015 119.642 120.570 0.144 0.000 2.286 352 I HA -0.296 3.873 4.170 -0.002 0.000 0.248 352 I C 2.500 178.652 176.117 0.060 0.000 1.115 352 I CA 1.405 62.782 61.300 0.128 0.000 1.392 352 I CB -0.537 37.570 38.000 0.178 0.000 1.065 352 I HN 0.391 nan 8.210 nan 0.000 0.418 353 H N 0.044 119.134 119.070 0.034 0.000 2.265 353 H HA -0.170 4.384 4.556 -0.002 0.000 0.295 353 H C 2.152 177.553 175.328 0.122 0.000 1.084 353 H CA 2.336 58.407 56.048 0.040 0.000 1.261 353 H CB -0.649 29.128 29.762 0.024 0.000 1.360 353 H HN 0.343 nan 8.280 nan 0.000 0.487 354 T N 0.800 115.501 114.554 0.244 0.000 2.788 354 T HA -0.074 4.275 4.350 -0.002 0.000 0.268 354 T C 2.289 177.115 174.700 0.210 0.000 1.044 354 T CA 1.058 63.268 62.100 0.184 0.000 1.139 354 T CB -0.434 68.503 68.868 0.117 0.000 0.867 354 T HN 0.428 nan 8.240 nan 0.000 0.454 355 A N 0.783 123.736 122.820 0.222 0.000 1.877 355 A HA -0.103 4.216 4.320 -0.002 0.000 0.216 355 A C 2.042 179.800 177.584 0.289 0.000 1.186 355 A CA 1.344 53.519 52.037 0.231 0.000 0.620 355 A CB -1.111 18.012 19.000 0.206 0.000 0.822 355 A HN 0.585 nan 8.150 nan 0.000 0.443 356 W N 0.221 121.551 121.300 0.051 0.000 2.363 356 W HA -0.117 4.542 4.660 -0.001 0.000 0.296 356 W C 2.153 178.705 176.519 0.056 0.000 1.212 356 W CA 1.385 58.750 57.345 0.033 0.000 1.260 356 W CB -0.729 28.735 29.460 0.006 0.000 1.131 356 W HN 0.528 nan 8.180 nan 0.000 0.530 357 N N 0.221 119.100 118.700 0.299 0.000 2.188 357 N HA -0.174 4.565 4.740 -0.002 0.000 0.184 357 N C 1.539 177.151 175.510 0.171 0.000 1.018 357 N CA 1.521 54.695 53.050 0.207 0.000 0.858 357 N CB -0.198 38.400 38.487 0.185 0.000 0.989 357 N HN -0.067 nan 8.380 nan 0.000 0.426 358 E N 0.074 120.396 120.200 0.202 0.000 2.268 358 E HA -0.055 4.294 4.350 -0.002 0.000 0.195 358 E C 1.555 178.257 176.600 0.170 0.000 0.995 358 E CA 0.378 56.926 56.400 0.247 0.000 0.836 358 E CB -0.101 29.852 29.700 0.421 0.000 0.763 358 E HN 0.514 nan 8.360 nan 0.000 0.491 359 L N 0.480 121.749 121.223 0.077 0.000 2.610 359 L HA -0.024 4.314 4.340 -0.002 0.000 0.232 359 L C 1.983 178.839 176.870 -0.024 0.000 1.149 359 L CA 0.384 55.209 54.840 -0.025 0.000 0.872 359 L CB -0.074 41.886 42.059 -0.166 0.000 0.992 359 L HN -0.025 nan 8.230 nan 0.000 0.447 360 K N 0.311 120.726 120.400 0.026 0.000 2.283 360 K HA -0.071 4.247 4.320 -0.002 0.000 0.202 360 K C 2.098 178.714 176.600 0.026 0.000 1.048 360 K CA 1.070 57.372 56.287 0.024 0.000 0.948 360 K CB -0.029 32.502 32.500 0.051 0.000 0.742 360 K HN 0.290 nan 8.250 nan 0.000 0.458 361 A N 1.491 124.337 122.820 0.043 0.000 2.067 361 A HA -0.000 4.318 4.320 -0.002 0.000 0.217 361 A C 1.268 178.866 177.584 0.023 0.000 1.156 361 A CA 0.338 52.398 52.037 0.038 0.000 0.683 361 A CB -0.329 18.705 19.000 0.057 0.000 0.808 361 A HN 0.149 nan 8.150 nan 0.000 0.455 362 V N -1.064 118.859 119.914 0.014 0.000 3.083 362 V HA 0.533 4.652 4.120 -0.002 0.000 0.306 362 V C 0.576 176.674 176.094 0.007 0.000 1.077 362 V CA -0.544 61.761 62.300 0.008 0.000 1.073 362 V CB 0.787 32.605 31.823 -0.007 0.000 1.081 362 V HN 0.583 nan 8.190 nan 0.000 0.474 363 S N 1.694 117.406 115.700 0.019 0.000 2.576 363 S HA 0.259 4.727 4.470 -0.002 0.000 0.272 363 S C -1.567 173.049 174.600 0.027 0.000 1.352 363 S CA -0.161 58.052 58.200 0.022 0.000 1.021 363 S CB 0.360 63.578 63.200 0.028 0.000 0.887 363 S HN 0.758 nan 8.310 nan 0.000 0.542 364 P HA -0.073 nan 4.420 nan 0.000 0.218 364 P C 1.566 178.953 177.300 0.144 0.000 1.148 364 P CA 0.422 63.554 63.100 0.053 0.000 0.822 364 P CB -0.027 31.697 31.700 0.040 0.000 0.784 365 L N -0.437 120.863 121.223 0.128 0.000 2.027 365 L HA -0.137 4.202 4.340 -0.002 0.000 0.206 365 L C 2.433 179.500 176.870 0.329 0.000 1.074 365 L CA 1.872 56.849 54.840 0.229 0.000 0.745 365 L CB -1.512 40.589 42.059 0.070 0.000 0.898 365 L HN 0.044 nan 8.230 nan 0.000 0.433 366 c N -0.027 118.687 118.600 0.190 0.000 2.446 366 c HA -0.119 4.450 4.570 -0.002 0.000 0.277 366 c C 2.970 177.082 174.090 0.037 0.000 1.275 366 c CA 1.006 57.431 56.329 0.159 0.000 1.727 366 c CB -0.915 41.660 42.510 0.109 0.000 2.010 366 c HN 0.659 nan 8.230 nan 0.000 0.486 367 R N 0.820 121.301 120.500 -0.031 0.000 2.115 367 R HA -0.144 4.195 4.340 -0.002 0.000 0.239 367 R C -0.553 175.572 176.300 -0.292 0.000 1.133 367 R CA 2.593 58.595 56.100 -0.165 0.000 0.935 367 R CB -1.425 28.779 30.300 -0.160 0.000 0.853 367 R HN 0.419 nan 8.270 nan 0.000 0.433 368 P HA -0.048 nan 4.420 nan 0.000 0.220 368 P C 0.536 177.625 177.300 -0.352 0.000 1.148 368 P CA 1.627 64.455 63.100 -0.453 0.000 0.803 368 P CB 0.014 31.252 31.700 -0.769 0.000 0.782 369 A N 0.061 122.704 122.820 -0.296 0.000 1.897 369 A HA 0.035 4.354 4.320 -0.002 0.000 0.215 369 A C 2.300 179.832 177.584 -0.086 0.000 1.181 369 A CA 1.708 53.585 52.037 -0.267 0.000 0.620 369 A CB -1.497 17.239 19.000 -0.440 0.000 0.821 369 A HN 0.174 nan 8.150 nan 0.000 0.443 370 A N -0.086 122.679 122.820 -0.092 0.000 1.898 370 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 370 A C 1.889 179.383 177.584 -0.151 0.000 1.181 370 A CA 1.593 53.576 52.037 -0.090 0.000 0.620 370 A CB -0.530 18.395 19.000 -0.126 0.000 0.819 370 A HN 0.616 nan 8.150 nan 0.000 0.442 371 E N -0.198 119.811 120.200 -0.318 0.000 2.038 371 E HA -0.185 4.163 4.350 -0.002 0.000 0.195 371 E C 2.343 178.966 176.600 0.037 0.000 1.000 371 E CA 1.182 57.312 56.400 -0.451 0.000 0.803 371 E CB -0.307 28.769 29.700 -1.039 0.000 0.750 371 E HN 0.619 nan 8.360 nan 0.000 0.448 372 A N 1.084 123.913 122.820 0.014 0.000 1.902 372 A HA -0.165 4.153 4.320 -0.002 0.000 0.217 372 A C 2.165 179.875 177.584 0.210 0.000 1.181 372 A CA 1.088 53.208 52.037 0.138 0.000 0.623 372 A CB -0.561 18.490 19.000 0.085 0.000 0.818 372 A HN 0.229 nan 8.150 nan 0.000 0.443 373 L N -0.197 121.119 121.223 0.155 0.000 2.017 373 L HA -0.117 4.221 4.340 -0.002 0.000 0.208 373 L C 2.289 179.184 176.870 0.041 0.000 1.073 373 L CA 1.766 56.608 54.840 0.002 0.000 0.745 373 L CB -0.599 41.431 42.059 -0.048 0.000 0.894 373 L HN 0.396 nan 8.230 nan 0.000 0.432 374 L N -1.553 119.723 121.223 0.088 0.000 2.083 374 L HA -0.295 4.043 4.340 -0.002 0.000 0.209 374 L C 2.604 179.604 176.870 0.217 0.000 1.083 374 L CA 1.452 56.381 54.840 0.148 0.000 0.752 374 L CB -0.619 41.544 42.059 0.174 0.000 0.899 374 L HN 0.419 nan 8.230 nan 0.000 0.433 375 c N -0.328 118.437 118.600 0.276 0.000 2.453 375 c HA -0.116 4.452 4.570 -0.002 0.000 0.277 375 c C 2.572 176.788 174.090 0.210 0.000 1.262 375 c CA 0.640 57.132 56.329 0.271 0.000 1.718 375 c CB -1.046 41.578 42.510 0.190 0.000 2.031 375 c HN 0.569 nan 8.230 nan 0.000 0.480 376 N N -0.503 118.295 118.700 0.163 0.000 2.396 376 N HA -0.105 4.633 4.740 -0.002 0.000 0.180 376 N C 1.600 177.168 175.510 0.097 0.000 1.028 376 N CA 0.889 54.020 53.050 0.134 0.000 0.893 376 N CB -0.593 38.017 38.487 0.206 0.000 0.967 376 N HN 0.723 nan 8.380 nan 0.000 0.440 377 H N 0.393 119.449 119.070 -0.023 0.000 2.431 377 H HA 0.173 4.728 4.556 -0.002 0.000 0.295 377 H C 1.759 177.036 175.328 -0.085 0.000 1.038 377 H CA 0.415 56.424 56.048 -0.065 0.000 1.360 377 H CB 0.389 30.097 29.762 -0.090 0.000 1.433 377 H HN 0.079 nan 8.280 nan 0.000 0.536 378 L N 0.040 121.136 121.223 -0.212 0.000 2.446 378 L HA 0.038 4.377 4.340 -0.002 0.000 0.219 378 L C -0.070 176.366 176.870 -0.723 0.000 1.116 378 L CA 0.330 54.885 54.840 -0.475 0.000 0.844 378 L CB 0.197 41.996 42.059 -0.433 0.000 0.970 378 L HN 0.089 nan 8.230 nan 0.000 0.457 379 F N -0.018 119.843 119.950 -0.147 0.000 2.564 379 F HA 0.320 4.845 4.527 -0.002 0.000 0.361 379 F C 0.084 175.780 175.800 -0.172 0.000 1.161 379 F CA -0.687 57.187 58.000 -0.211 0.000 1.198 379 F CB 0.582 39.435 39.000 -0.245 0.000 1.424 379 F HN -0.109 nan 8.300 nan 0.000 0.517 380 Q N 1.797 121.567 119.800 -0.050 0.000 2.296 380 Q HA 0.128 4.466 4.340 -0.002 0.000 0.262 380 Q C 0.181 176.177 176.000 -0.006 0.000 0.981 380 Q CA -0.305 55.482 55.803 -0.028 0.000 0.905 380 Q CB 1.507 30.201 28.738 -0.073 0.000 1.186 380 Q HN 0.516 nan 8.270 nan 0.000 0.399 381 E N 1.541 121.746 120.200 0.010 0.000 2.442 381 E HA -0.038 4.311 4.350 -0.002 0.000 0.262 381 E C -0.942 175.667 176.600 0.014 0.000 1.004 381 E CA -0.346 56.064 56.400 0.017 0.000 0.928 381 E CB 0.582 30.297 29.700 0.024 0.000 0.937 381 E HN 0.596 nan 8.360 nan 0.000 0.446 382 c N 4.181 122.802 118.600 0.034 0.000 2.435 382 c HA 0.230 4.798 4.570 -0.002 0.000 0.375 382 c C 0.552 174.657 174.090 0.026 0.000 1.281 382 c CA -0.674 55.678 56.329 0.039 0.000 1.963 382 c CB -0.246 42.316 42.510 0.086 0.000 2.490 382 c HN 0.705 nan 8.230 nan 0.000 0.557 383 S N 4.859 120.564 115.700 0.008 0.000 2.592 383 S HA 0.443 4.912 4.470 -0.002 0.000 0.271 383 S C -2.289 172.323 174.600 0.019 0.000 1.326 383 S CA -0.787 57.418 58.200 0.009 0.000 1.024 383 S CB 0.179 63.376 63.200 -0.005 0.000 0.921 383 S HN 0.694 nan 8.310 nan 0.000 0.527 384 P HA 0.500 nan 4.420 nan 0.000 0.268 384 P C 0.318 177.631 177.300 0.022 0.000 1.205 384 P CA 0.210 63.325 63.100 0.025 0.000 0.771 384 P CB 0.315 32.028 31.700 0.021 0.000 0.858 385 G N -0.139 108.678 108.800 0.028 0.000 2.352 385 G HA2 0.042 4.001 3.960 -0.002 0.000 0.302 385 G HA3 0.042 4.001 3.960 -0.002 0.000 0.302 385 G C -0.245 174.676 174.900 0.035 0.000 1.370 385 G CA -0.246 44.870 45.100 0.026 0.000 0.918 385 G HN 0.363 nan 8.290 nan 0.000 0.610 386 V N -0.098 119.835 119.914 0.032 0.000 3.129 386 V HA 0.357 4.476 4.120 -0.002 0.000 0.259 386 V C 1.038 177.162 176.094 0.049 0.000 1.116 386 V CA 0.931 63.254 62.300 0.038 0.000 1.127 386 V CB -0.880 30.961 31.823 0.030 0.000 0.742 386 V HN 0.434 nan 8.190 nan 0.000 0.474 387 L N 1.813 123.064 121.223 0.047 0.000 2.360 387 L HA 0.449 4.788 4.340 -0.002 0.000 0.271 387 L C -2.286 174.632 176.870 0.081 0.000 1.057 387 L CA -1.984 52.891 54.840 0.059 0.000 0.803 387 L CB 1.179 43.259 42.059 0.036 0.000 1.207 387 L HN 0.011 nan 8.230 nan 0.000 0.445 388 P HA 0.141 nan 4.420 nan 0.000 0.279 388 P C -0.967 176.384 177.300 0.084 0.000 1.318 388 P CA -0.190 63.033 63.100 0.205 0.000 0.819 388 P CB 0.524 32.447 31.700 0.371 0.000 0.927 389 T N 6.091 120.644 114.554 -0.002 0.000 2.934 389 T HA 0.348 4.696 4.350 -0.002 0.000 0.328 389 T C -2.545 172.047 174.700 -0.180 0.000 1.068 389 T CA -1.665 60.353 62.100 -0.138 0.000 1.018 389 T CB 1.052 69.878 68.868 -0.071 0.000 1.009 389 T HN 0.257 nan 8.240 nan 0.000 0.471 390 P HA 0.282 nan 4.420 nan 0.000 0.276 390 P C -0.629 176.569 177.300 -0.171 0.000 1.230 390 P CA -0.513 62.414 63.100 -0.289 0.000 0.776 390 P CB 0.716 32.098 31.700 -0.529 0.000 0.888 391 M N 5.471 125.019 119.600 -0.087 0.000 2.144 391 M HA 0.302 4.781 4.480 -0.002 0.000 0.356 391 M C -1.844 174.437 176.300 -0.031 0.000 1.217 391 M CA -1.943 53.329 55.300 -0.047 0.000 1.087 391 M CB 1.136 33.728 32.600 -0.013 0.000 1.609 391 M HN 0.233 nan 8.290 nan 0.000 0.467 392 P HA 0.156 nan 4.420 nan 0.000 0.274 392 P C -0.601 176.719 177.300 0.034 0.000 1.256 392 P CA -0.419 62.689 63.100 0.014 0.000 0.795 392 P CB 0.591 32.296 31.700 0.008 0.000 1.038 393 I N 0.416 121.008 120.570 0.037 0.000 2.648 393 I HA -0.006 4.162 4.170 -0.002 0.000 0.284 393 I C 0.903 177.034 176.117 0.024 0.000 1.153 393 I CA -0.194 61.104 61.300 -0.004 0.000 1.426 393 I CB -0.602 37.292 38.000 -0.176 0.000 1.381 393 I HN 0.321 nan 8.210 nan 0.000 0.571 394 c N 6.548 125.206 118.600 0.097 0.000 2.657 394 c HA 0.043 4.612 4.570 -0.002 0.000 0.420 394 c C 2.278 176.400 174.090 0.053 0.000 1.323 394 c CA -0.414 55.957 56.329 0.069 0.000 1.894 394 c CB -0.139 42.416 42.510 0.075 0.000 2.681 394 c HN 0.887 nan 8.230 nan 0.000 0.613 395 R N 1.352 121.861 120.500 0.016 0.000 2.119 395 R HA -0.196 4.143 4.340 -0.002 0.000 0.246 395 R C 1.647 177.957 176.300 0.017 0.000 1.146 395 R CA 2.197 58.298 56.100 0.002 0.000 0.962 395 R CB -0.055 30.243 30.300 -0.002 0.000 0.863 395 R HN 0.818 nan 8.270 nan 0.000 0.442 396 E N -0.675 119.546 120.200 0.035 0.000 2.106 396 E HA -0.195 4.154 4.350 -0.002 0.000 0.192 396 E C 1.544 178.222 176.600 0.130 0.000 0.984 396 E CA 1.080 57.511 56.400 0.052 0.000 0.806 396 E CB -0.408 29.304 29.700 0.019 0.000 0.750 396 E HN 0.376 nan 8.360 nan 0.000 0.458 397 Y N 0.815 121.112 120.300 -0.003 0.000 2.114 397 Y HA -0.273 4.275 4.550 -0.002 0.000 0.284 397 Y C 2.358 178.274 175.900 0.027 0.000 1.143 397 Y CA 0.878 58.995 58.100 0.027 0.000 1.135 397 Y CB -1.107 37.365 38.460 0.019 0.000 0.980 397 Y HN 0.202 nan 8.280 nan 0.000 0.499 398 c N 0.530 119.174 118.600 0.074 0.000 2.393 398 c HA -0.218 4.351 4.570 -0.002 0.000 0.276 398 c C 2.922 176.929 174.090 -0.139 0.000 1.215 398 c CA 1.597 57.880 56.329 -0.076 0.000 1.743 398 c CB -1.500 40.947 42.510 -0.104 0.000 2.044 398 c HN 0.622 nan 8.230 nan 0.000 0.464 399 L N 0.959 122.120 121.223 -0.104 0.000 2.083 399 L HA -0.084 4.255 4.340 -0.002 0.000 0.209 399 L C 2.963 179.773 176.870 -0.100 0.000 1.083 399 L CA 1.521 56.265 54.840 -0.161 0.000 0.752 399 L CB -0.810 41.191 42.059 -0.098 0.000 0.899 399 L HN 0.458 nan 8.230 nan 0.000 0.433 400 A N 0.009 122.853 122.820 0.040 0.000 1.873 400 A HA -0.207 4.112 4.320 -0.002 0.000 0.218 400 A C 2.332 180.058 177.584 0.236 0.000 1.193 400 A CA 2.349 54.464 52.037 0.131 0.000 0.629 400 A CB -1.012 18.154 19.000 0.276 0.000 0.826 400 A HN 0.195 nan 8.150 nan 0.000 0.447 401 V N 0.267 120.370 119.914 0.315 0.000 2.295 401 V HA -0.268 3.850 4.120 -0.002 0.000 0.246 401 V C 2.554 178.735 176.094 0.144 0.000 1.049 401 V CA 2.403 64.930 62.300 0.377 0.000 1.024 401 V CB -0.747 31.292 31.823 0.360 0.000 0.648 401 V HN 0.705 nan 8.190 nan 0.000 0.447 402 K N 0.092 120.291 120.400 -0.335 0.000 2.032 402 K HA -0.220 4.098 4.320 -0.002 0.000 0.209 402 K C 1.973 178.346 176.600 -0.379 0.000 1.048 402 K CA 2.141 57.895 56.287 -0.890 0.000 0.927 402 K CB -0.054 31.445 32.500 -1.667 0.000 0.712 402 K HN 0.573 nan 8.250 nan 0.000 0.441 403 E N -0.690 119.359 120.200 -0.251 0.000 2.431 403 E HA 0.070 4.419 4.350 -0.002 0.000 0.200 403 E C 1.547 178.082 176.600 -0.108 0.000 0.995 403 E CA 0.044 56.347 56.400 -0.161 0.000 0.915 403 E CB 0.510 30.115 29.700 -0.158 0.000 0.930 403 E HN 0.236 nan 8.360 nan 0.000 0.496 404 L N -1.205 119.953 121.223 -0.108 0.000 2.777 404 L HA 0.177 4.516 4.340 -0.002 0.000 0.172 404 L C 1.673 178.440 176.870 -0.171 0.000 1.179 404 L CA 0.150 54.867 54.840 -0.204 0.000 0.859 404 L CB -0.288 41.544 42.059 -0.379 0.000 1.269 404 L HN 0.023 nan 8.230 nan 0.000 0.511 405 F N -0.042 119.943 119.950 0.059 0.000 2.146 405 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 405 F C 1.758 177.609 175.800 0.085 0.000 1.096 405 F CA 0.836 58.891 58.000 0.092 0.000 1.275 405 F CB -0.220 38.868 39.000 0.147 0.000 1.008 405 F HN 0.161 nan 8.300 nan 0.000 0.480 406 c N 0.001 118.770 118.600 0.282 0.000 2.638 406 c HA 0.576 5.144 4.570 -0.002 0.000 0.282 406 c C 2.239 176.437 174.090 0.180 0.000 1.473 406 c CA -0.545 55.921 56.329 0.229 0.000 1.781 406 c CB -1.518 41.172 42.510 0.301 0.000 2.780 406 c HN 0.446 nan 8.230 nan 0.000 0.531 407 A N 1.766 124.646 122.820 0.099 0.000 1.917 407 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 407 A C 2.371 180.006 177.584 0.085 0.000 1.182 407 A CA 2.712 54.782 52.037 0.056 0.000 0.633 407 A CB -0.518 18.485 19.000 0.004 0.000 0.819 407 A HN 0.604 nan 8.150 nan 0.000 0.448 408 K N -0.282 120.166 120.400 0.079 0.000 2.097 408 K HA -0.099 4.220 4.320 -0.002 0.000 0.205 408 K C 1.693 178.357 176.600 0.106 0.000 1.050 408 K CA 1.937 58.269 56.287 0.076 0.000 0.938 408 K CB -0.608 31.923 32.500 0.051 0.000 0.718 408 K HN 0.660 nan 8.250 nan 0.000 0.442 409 E N -2.270 118.006 120.200 0.126 0.000 2.385 409 E HA 0.058 4.407 4.350 -0.002 0.000 0.194 409 E C 1.532 178.239 176.600 0.178 0.000 1.013 409 E CA 0.366 56.839 56.400 0.122 0.000 0.866 409 E CB 0.204 29.948 29.700 0.074 0.000 0.832 409 E HN 0.731 nan 8.360 nan 0.000 0.500 410 W N -0.513 120.778 121.300 -0.015 0.000 4.082 410 W HA 0.233 4.892 4.660 -0.002 0.000 0.205 410 W C 1.527 178.085 176.519 0.065 0.000 1.080 410 W CA -0.295 56.987 57.345 -0.105 0.000 2.482 410 W CB -0.740 28.621 29.460 -0.165 0.000 1.155 410 W HN 0.078 nan 8.180 nan 0.000 0.738 411 L N 2.372 123.724 121.223 0.215 0.000 2.042 411 L HA -0.029 4.310 4.340 -0.002 0.000 0.210 411 L C 2.242 179.204 176.870 0.154 0.000 1.076 411 L CA 3.319 58.211 54.840 0.087 0.000 0.749 411 L CB -1.250 40.782 42.059 -0.045 0.000 0.893 411 L HN 0.056 nan 8.230 nan 0.000 0.432 412 A N -1.239 121.671 122.820 0.149 0.000 1.968 412 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 412 A C 2.047 179.713 177.584 0.136 0.000 1.169 412 A CA 1.604 53.710 52.037 0.114 0.000 0.638 412 A CB -0.452 18.599 19.000 0.085 0.000 0.812 412 A HN 0.465 nan 8.150 nan 0.000 0.446 413 M N 0.699 120.434 119.600 0.224 0.000 2.562 413 M HA 0.101 4.579 4.480 -0.002 0.000 0.257 413 M C 0.177 176.498 176.300 0.035 0.000 1.099 413 M CA 0.035 55.441 55.300 0.175 0.000 1.099 413 M CB -1.104 31.666 32.600 0.284 0.000 1.427 413 M HN 0.374 nan 8.290 nan 0.000 0.489 414 E N 0.544 120.824 120.200 0.133 0.000 2.465 414 E HA 0.194 4.542 4.350 -0.002 0.000 0.260 414 E C 1.119 177.718 176.600 -0.001 0.000 0.980 414 E CA 0.671 57.074 56.400 0.005 0.000 0.927 414 E CB 0.208 29.991 29.700 0.139 0.000 0.934 414 E HN 0.565 nan 8.360 nan 0.000 0.459 415 G N 2.048 110.835 108.800 -0.022 0.000 2.184 415 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.264 415 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.264 415 G C 0.828 175.803 174.900 0.124 0.000 0.975 415 G CA 0.693 45.821 45.100 0.046 0.000 0.642 415 G HN 0.619 nan 8.290 nan 0.000 0.536 416 K N -0.060 120.362 120.400 0.037 0.000 2.438 416 K HA 0.604 4.923 4.320 -0.002 0.000 0.205 416 K C 1.816 178.278 176.600 -0.230 0.000 1.033 416 K CA 1.430 57.697 56.287 -0.033 0.000 1.089 416 K CB -0.393 32.086 32.500 -0.036 0.000 0.857 416 K HN 1.041 nan 8.250 nan 0.000 0.522 417 T N -1.224 113.250 114.554 -0.134 0.000 3.118 417 T HA -0.122 4.226 4.350 -0.002 0.000 0.260 417 T C 1.745 176.396 174.700 -0.081 0.000 1.139 417 T CA 1.058 63.076 62.100 -0.137 0.000 1.085 417 T CB -0.803 67.976 68.868 -0.149 0.000 0.934 417 T HN 0.731 nan 8.240 nan 0.000 0.518 418 H N 1.065 120.122 119.070 -0.022 0.000 2.491 418 H HA 0.094 4.649 4.556 -0.002 0.000 0.290 418 H C 2.280 177.609 175.328 0.000 0.000 1.050 418 H CA 1.097 57.141 56.048 -0.007 0.000 1.309 418 H CB -0.671 29.087 29.762 -0.007 0.000 1.392 418 H HN 0.552 nan 8.280 nan 0.000 0.554 419 R N 2.000 122.220 120.500 -0.465 0.000 2.316 419 R HA 0.220 4.559 4.340 -0.002 0.000 0.202 419 R C 1.353 177.591 176.300 -0.104 0.000 1.029 419 R CA 1.077 57.027 56.100 -0.251 0.000 1.018 419 R CB -0.971 29.139 30.300 -0.316 0.000 0.888 419 R HN 0.854 nan 8.270 nan 0.000 0.471 420 G N -1.477 107.282 108.800 -0.069 0.000 2.931 420 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.675 420 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.675 420 G C 0.375 175.291 174.900 0.026 0.000 1.339 420 G CA -0.209 44.888 45.100 -0.004 0.000 0.866 420 G HN 0.210 nan 8.290 nan 0.000 0.616 421 L N 1.266 122.539 121.223 0.083 0.000 2.079 421 L HA -0.098 4.241 4.340 -0.002 0.000 0.210 421 L C 2.500 179.541 176.870 0.286 0.000 1.081 421 L CA 1.788 56.732 54.840 0.173 0.000 0.752 421 L CB -0.293 41.882 42.059 0.193 0.000 0.896 421 L HN 0.732 nan 8.230 nan 0.000 0.433 422 Y N 0.795 121.078 120.300 -0.029 0.000 2.373 422 Y HA -0.101 4.448 4.550 -0.002 0.000 0.293 422 Y C 2.288 178.103 175.900 -0.142 0.000 1.129 422 Y CA 1.106 59.017 58.100 -0.316 0.000 1.226 422 Y CB -0.146 38.046 38.460 -0.446 0.000 1.000 422 Y HN 0.007 nan 8.280 nan 0.000 0.549 423 R N -0.708 119.707 120.500 -0.141 0.000 2.320 423 R HA 0.160 4.499 4.340 -0.002 0.000 0.211 423 R C 0.404 176.655 176.300 -0.080 0.000 0.931 423 R CA 0.550 56.536 56.100 -0.190 0.000 1.071 423 R CB 0.108 30.329 30.300 -0.132 0.000 1.025 423 R HN 0.022 nan 8.270 nan 0.000 0.495 424 S N 0.255 115.972 115.700 0.029 0.000 2.383 424 S HA 0.293 4.762 4.470 -0.002 0.000 0.227 424 S C 0.791 175.508 174.600 0.195 0.000 1.261 424 S CA 0.016 58.263 58.200 0.079 0.000 1.262 424 S CB 1.183 64.406 63.200 0.039 0.000 0.992 424 S HN 0.608 nan 8.310 nan 0.000 0.491 425 G N 2.714 111.600 108.800 0.143 0.000 5.059 425 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.336 425 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.336 425 G C 0.623 175.601 174.900 0.128 0.000 1.364 425 G CA 1.153 46.332 45.100 0.133 0.000 1.020 425 G HN 0.540 nan 8.290 nan 0.000 0.807 426 M N -0.332 119.237 119.600 -0.051 0.000 2.241 426 M HA 0.317 4.796 4.480 -0.002 0.000 0.374 426 M C 1.419 177.292 176.300 -0.712 0.000 0.922 426 M CA 0.160 55.173 55.300 -0.478 0.000 1.031 426 M CB 0.584 32.893 32.600 -0.485 0.000 1.864 426 M HN 0.499 nan 8.290 nan 0.000 0.636 427 H N -0.096 118.790 119.070 -0.306 0.000 2.524 427 H HA -0.034 4.520 4.556 -0.002 0.000 0.282 427 H C 1.484 176.729 175.328 -0.138 0.000 1.016 427 H CA 1.543 57.450 56.048 -0.234 0.000 1.270 427 H CB 0.040 29.782 29.762 -0.034 0.000 1.394 427 H HN 0.583 nan 8.280 nan 0.000 0.568 428 F N 0.137 120.096 119.950 0.016 0.000 2.558 428 F HA 0.165 4.691 4.527 -0.002 0.000 0.298 428 F C 0.796 176.571 175.800 -0.042 0.000 1.119 428 F CA -0.176 57.835 58.000 0.020 0.000 1.451 428 F CB -0.670 38.385 39.000 0.092 0.000 1.091 428 F HN -0.181 nan 8.300 nan 0.000 0.563 429 L N 3.271 124.044 121.223 -0.751 0.000 2.461 429 L HA 0.178 4.516 4.340 -0.002 0.000 0.272 429 L C -1.651 175.038 176.870 -0.301 0.000 1.197 429 L CA -1.875 52.632 54.840 -0.556 0.000 0.836 429 L CB 0.197 41.832 42.059 -0.707 0.000 1.105 429 L HN -0.086 nan 8.230 nan 0.000 0.477 430 P HA 0.060 nan 4.420 nan 0.000 0.226 430 P C -0.535 176.726 177.300 -0.066 0.000 1.783 430 P CA -0.046 63.022 63.100 -0.053 0.000 0.980 430 P CB -0.346 31.363 31.700 0.016 0.000 1.967 431 V N -0.238 119.526 119.914 -0.251 0.000 2.617 431 V HA 0.653 4.771 4.120 -0.002 0.000 0.298 431 V C -2.109 173.786 176.094 -0.331 0.000 1.048 431 V CA -2.642 59.435 62.300 -0.371 0.000 0.964 431 V CB 1.102 32.580 31.823 -0.575 0.000 1.004 431 V HN 0.083 nan 8.190 nan 0.000 0.466 432 P HA 0.365 nan 4.420 nan 0.000 0.274 432 P C -0.261 177.031 177.300 -0.013 0.000 1.237 432 P CA 0.211 63.138 63.100 -0.289 0.000 0.793 432 P CB 0.506 31.978 31.700 -0.380 0.000 0.977 433 E N 0.437 120.651 120.200 0.023 0.000 2.217 433 E HA 0.174 4.523 4.350 -0.002 0.000 0.279 433 E C 1.074 177.688 176.600 0.023 0.000 1.068 433 E CA -0.456 55.984 56.400 0.067 0.000 0.882 433 E CB -0.877 28.860 29.700 0.062 0.000 1.039 433 E HN 0.501 nan 8.360 nan 0.000 0.418 434 c N 1.722 120.325 118.600 0.004 0.000 2.419 434 c HA -0.087 4.482 4.570 -0.002 0.000 0.281 434 c C 2.830 176.904 174.090 -0.027 0.000 1.336 434 c CA 0.983 57.287 56.329 -0.042 0.000 1.770 434 c CB -0.604 41.838 42.510 -0.113 0.000 1.929 434 c HN 0.848 nan 8.230 nan 0.000 0.509 435 S N 0.913 116.606 115.700 -0.013 0.000 2.382 435 S HA -0.099 4.370 4.470 -0.002 0.000 0.228 435 S C 2.227 176.828 174.600 0.001 0.000 1.027 435 S CA 1.901 60.098 58.200 -0.005 0.000 0.991 435 S CB -0.291 62.911 63.200 0.004 0.000 0.823 435 S HN 0.845 nan 8.310 nan 0.000 0.469 436 K N 0.673 121.076 120.400 0.006 0.000 2.487 436 K HA 0.368 4.686 4.320 -0.002 0.000 0.192 436 K C 0.474 177.076 176.600 0.004 0.000 1.027 436 K CA 0.358 56.650 56.287 0.008 0.000 1.054 436 K CB -0.630 31.879 32.500 0.015 0.000 0.824 436 K HN 0.377 nan 8.250 nan 0.000 0.510 437 L N 1.455 122.677 121.223 -0.002 0.000 2.343 437 L HA 0.396 4.735 4.340 -0.002 0.000 0.275 437 L C -2.106 174.763 176.870 -0.001 0.000 1.056 437 L CA -2.500 52.338 54.840 -0.003 0.000 0.804 437 L CB 1.826 43.877 42.059 -0.012 0.000 1.203 437 L HN 0.096 nan 8.230 nan 0.000 0.440 438 P HA 0.050 nan 4.420 nan 0.000 0.272 438 P C -0.764 176.535 177.300 -0.002 0.000 1.240 438 P CA -0.389 62.711 63.100 -0.000 0.000 0.791 438 P CB 1.178 32.877 31.700 -0.002 0.000 0.978 439 S N 0.384 116.082 115.700 -0.002 0.000 2.578 439 S HA 0.241 4.710 4.470 -0.002 0.000 0.283 439 S C 1.375 175.937 174.600 -0.063 0.000 1.195 439 S CA -0.759 57.432 58.200 -0.016 0.000 1.050 439 S CB 0.243 63.459 63.200 0.027 0.000 1.012 439 S HN 0.519 nan 8.310 nan 0.000 0.511 440 M N 3.012 122.512 119.600 -0.166 0.000 2.279 440 M HA -0.106 4.373 4.480 -0.002 0.000 0.264 440 M C 0.651 176.772 176.300 -0.297 0.000 1.062 440 M CA 1.825 56.960 55.300 -0.275 0.000 1.099 440 M CB -0.240 32.101 32.600 -0.431 0.000 1.394 440 M HN 0.912 nan 8.290 nan 0.000 0.426 441 H N -1.379 117.698 119.070 0.011 0.000 2.551 441 H HA 0.176 4.731 4.556 -0.002 0.000 0.271 441 H C 2.223 177.554 175.328 0.005 0.000 0.984 441 H CA 0.796 56.848 56.048 0.007 0.000 1.164 441 H CB 0.156 29.920 29.762 0.004 0.000 1.437 441 H HN 0.535 nan 8.280 nan 0.000 0.550 442 Q N 0.828 120.674 119.800 0.077 0.000 2.165 442 Q HA 0.049 4.388 4.340 -0.002 0.000 0.197 442 Q C 0.303 176.321 176.000 0.029 0.000 0.952 442 Q CA 1.519 57.351 55.803 0.048 0.000 0.848 442 Q CB 0.621 29.378 28.738 0.031 0.000 0.931 442 Q HN 0.351 nan 8.270 nan 0.000 0.470 443 D N -1.807 118.601 120.400 0.014 0.000 2.312 443 D HA 0.175 4.814 4.640 -0.002 0.000 0.229 443 D C -2.514 173.782 176.300 -0.007 0.000 1.337 443 D CA -1.308 52.697 54.000 0.007 0.000 0.964 443 D CB 1.728 42.530 40.800 0.005 0.000 1.456 443 D HN 0.019 nan 8.370 nan 0.000 0.547 444 P HA -0.064 nan 4.420 nan 0.000 0.228 444 P C 0.943 178.237 177.300 -0.011 0.000 1.151 444 P CA 0.891 63.978 63.100 -0.022 0.000 0.770 444 P CB 0.103 31.796 31.700 -0.012 0.000 0.786 445 T N -4.559 109.993 114.554 -0.003 0.000 3.040 445 T HA 0.388 4.737 4.350 -0.002 0.000 0.250 445 T C 1.731 176.431 174.700 -0.000 0.000 1.058 445 T CA 0.437 62.537 62.100 0.000 0.000 0.988 445 T CB -0.317 68.553 68.868 0.003 0.000 0.993 445 T HN -0.018 nan 8.240 nan 0.000 0.519 446 A N 0.757 123.575 122.820 -0.003 0.000 2.218 446 A HA 0.506 4.825 4.320 -0.002 0.000 0.209 446 A C 1.209 178.792 177.584 -0.003 0.000 1.168 446 A CA 0.149 52.183 52.037 -0.005 0.000 0.804 446 A CB -0.756 18.240 19.000 -0.006 0.000 0.834 446 A HN 0.872 nan 8.150 nan 0.000 0.482 447 c N -3.950 114.653 118.600 0.004 0.000 3.241 447 c HA 0.748 5.317 4.570 -0.002 0.000 0.312 447 c C -0.176 173.939 174.090 0.042 0.000 1.350 447 c CA -0.682 55.658 56.329 0.020 0.000 1.415 447 c CB 0.895 43.416 42.510 0.019 0.000 1.770 447 c HN 0.105 nan 8.230 nan 0.000 0.466 448 T N 2.251 116.854 114.554 0.082 0.000 2.780 448 T HA 0.449 4.797 4.350 -0.002 0.000 0.294 448 T C 0.278 175.103 174.700 0.208 0.000 0.949 448 T CA -0.054 62.122 62.100 0.128 0.000 1.074 448 T CB 0.277 69.240 68.868 0.158 0.000 0.910 448 T HN 0.654 nan 8.240 nan 0.000 0.501 449 R N 1.415 121.966 120.500 0.085 0.000 2.528 449 R HA 0.410 4.748 4.340 -0.002 0.000 0.271 449 R C -0.056 176.044 176.300 -0.333 0.000 1.056 449 R CA -1.025 55.059 56.100 -0.027 0.000 1.117 449 R CB 0.508 30.768 30.300 -0.066 0.000 1.085 449 R HN 0.445 nan 8.270 nan 0.000 0.530 450 L N 4.397 125.216 121.223 -0.673 0.000 2.615 450 L HA 0.079 4.418 4.340 -0.002 0.000 0.271 450 L C -1.963 174.608 176.870 -0.499 0.000 1.183 450 L CA -0.514 53.675 54.840 -1.085 0.000 0.933 450 L CB 0.010 41.711 42.059 -0.598 0.000 1.199 450 L HN 0.495 nan 8.230 nan 0.000 0.487 451 P HA 0.215 nan 4.420 nan 0.000 0.281 451 P C -0.922 176.296 177.300 -0.137 0.000 1.281 451 P CA -0.175 62.813 63.100 -0.185 0.000 0.811 451 P CB 0.272 31.908 31.700 -0.107 0.000 1.154 452 Y N 0.161 120.415 120.300 -0.077 0.000 2.721 452 Y HA 0.280 4.828 4.550 -0.002 0.000 0.329 452 Y C 0.433 176.304 175.900 -0.049 0.000 1.211 452 Y CA -0.391 57.682 58.100 -0.045 0.000 1.512 452 Y CB -0.939 37.507 38.460 -0.024 0.000 1.249 452 Y HN 0.224 nan 8.280 nan 0.000 0.549 453 L N 4.495 125.702 121.223 -0.028 0.000 2.282 453 L HA 0.344 4.682 4.340 -0.002 0.000 0.288 453 L C -0.571 176.281 176.870 -0.030 0.000 1.033 453 L CA -0.932 53.862 54.840 -0.076 0.000 0.807 453 L CB 1.860 43.872 42.059 -0.078 0.000 1.209 453 L HN 0.848 nan 8.230 nan 0.000 0.423 454 D N 2.077 122.391 120.400 -0.144 0.000 2.380 454 D HA 0.237 4.875 4.640 -0.002 0.000 0.230 454 D C -1.248 174.944 176.300 -0.181 0.000 1.154 454 D CA -0.099 53.856 54.000 -0.074 0.000 0.859 454 D CB 0.382 41.153 40.800 -0.048 0.000 1.045 454 D HN 0.177 nan 8.370 nan 0.000 0.495 455 Y N 2.953 123.296 120.300 0.071 0.000 2.385 455 Y HA 0.566 5.116 4.550 -0.001 0.000 0.341 455 Y C 0.964 176.914 175.900 0.085 0.000 0.965 455 Y CA -0.344 57.817 58.100 0.102 0.000 1.180 455 Y CB 0.974 39.571 38.460 0.229 0.000 1.139 455 Y HN 0.373 nan 8.280 nan 0.000 0.502 463 F N 3.204 123.090 119.950 -0.106 0.000 2.540 463 F HA 0.608 5.133 4.527 -0.004 0.000 0.317 463 F C -2.103 173.607 175.800 -0.150 0.000 1.104 463 F CA -1.847 56.069 58.000 -0.139 0.000 0.913 463 F CB 1.810 40.728 39.000 -0.137 0.000 1.170 463 F HN 0.050 nan 8.300 nan 0.000 0.450 464 P HA 0.170 nan 4.420 nan 0.000 0.271 464 P C -0.922 176.314 177.300 -0.106 0.000 1.216 464 P CA -0.230 62.787 63.100 -0.137 0.000 0.776 464 P CB 1.670 33.181 31.700 -0.314 0.000 0.881 465 S N 0.409 116.059 115.700 -0.083 0.000 2.482 465 S HA 0.728 5.196 4.470 -0.002 0.000 0.303 465 S C 0.097 174.657 174.600 -0.067 0.000 1.091 465 S CA -0.497 57.666 58.200 -0.062 0.000 1.057 465 S CB 0.290 63.468 63.200 -0.037 0.000 1.031 465 S HN 0.495 nan 8.310 nan 0.000 0.485 466 I N 0.000 120.536 120.570 -0.057 0.000 2.984 466 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 466 I CA 0.000 61.272 61.300 -0.046 0.000 1.566 466 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 466 I HN 0.000 nan 8.210 nan 0.000 0.494