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 1f89_1_B DATA FIRST_RESID 302 DATA SEQUENCE SASKILSQKI KVALVQLSGS SPDKMANLQR AATFIERAMK EQPDTKLVVL DATA SEQUENCE PECFNSPYST DQFRKYSEVI NPKEPSTSVQ FLSNLANKFK IILVGGTIPE DATA SEQUENCE LDPKTDKIYN TSIIFNEDGK LIDKHRKVHL XXXXXXXXXX FHESETLSPG DATA SEQUENCE EKSTTIDTKY GKFGVGICYD MRFPELAMLS ARKGAFAMIY PSAFNTVTGP DATA SEQUENCE LHWHLLARSR AVDNQVYVML CSPARNLQSS YHAYGHSIVV DPRGKIVAEA DATA SEQUENCE GEGEEIIYAE LDPEVIESFR QAVPLTKQRR F 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 302 S HA 0.000 nan 4.470 nan 0.000 0.327 302 S C 0.000 174.589 174.600 -0.019 0.000 1.055 302 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 302 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 303 A N 1.836 124.650 122.820 -0.011 0.000 1.957 303 A HA 0.563 4.885 4.320 0.003 0.000 0.286 303 A C -0.042 177.542 177.584 0.000 0.000 0.993 303 A CA -0.110 51.922 52.037 -0.008 0.000 0.961 303 A CB -0.482 18.513 19.000 -0.007 0.000 1.207 303 A HN 1.510 nan 8.150 nan 0.000 0.340 304 S N 1.222 116.923 115.700 0.001 0.000 3.416 304 S HA -0.128 4.343 4.470 0.003 0.000 0.534 304 S C 0.231 174.845 174.600 0.023 0.000 0.664 304 S CA 1.325 59.533 58.200 0.012 0.000 1.377 304 S CB -0.773 62.436 63.200 0.015 0.000 1.037 304 S HN 1.221 nan 8.310 nan 0.000 0.845 305 K N 1.627 122.048 120.400 0.035 0.000 3.095 305 K HA 0.397 4.719 4.320 0.003 0.000 0.220 305 K C 1.478 178.124 176.600 0.078 0.000 1.926 305 K CA 0.670 56.985 56.287 0.048 0.000 1.367 305 K CB -0.237 32.288 32.500 0.041 0.000 2.243 305 K HN 0.537 nan 8.250 nan 0.000 0.554 306 I N 0.684 121.313 120.570 0.099 0.000 3.790 306 I HA 0.120 4.291 4.170 0.003 0.000 0.305 306 I C -0.261 175.978 176.117 0.204 0.000 1.253 306 I CA 0.068 61.474 61.300 0.178 0.000 1.355 306 I CB 0.827 38.947 38.000 0.199 0.000 1.137 306 I HN -0.078 nan 8.210 nan 0.000 0.435 307 L N 0.288 121.537 121.223 0.043 0.000 2.446 307 L HA 0.302 4.643 4.340 0.003 0.000 0.268 307 L C 1.129 177.952 176.870 -0.078 0.000 0.975 307 L CA -0.212 54.523 54.840 -0.175 0.000 0.848 307 L CB 1.499 43.366 42.059 -0.320 0.000 1.225 307 L HN 0.074 nan 8.230 nan 0.000 0.410 308 S N 3.463 119.151 115.700 -0.019 0.000 2.353 308 S HA -0.119 4.353 4.470 0.003 0.000 0.222 308 S C 0.577 175.186 174.600 0.015 0.000 1.035 308 S CA 1.235 59.451 58.200 0.028 0.000 1.025 308 S CB -0.353 62.891 63.200 0.074 0.000 0.902 308 S HN 0.773 nan 8.310 nan 0.000 0.440 309 Q N -0.314 119.495 119.800 0.016 0.000 2.668 309 Q HA 0.533 4.874 4.340 0.003 0.000 0.298 309 Q C -1.538 174.400 176.000 -0.104 0.000 1.071 309 Q CA -1.335 54.460 55.803 -0.013 0.000 0.789 309 Q CB 0.998 29.767 28.738 0.051 0.000 1.497 309 Q HN 0.017 nan 8.270 nan 0.000 0.460 310 K N 1.662 122.003 120.400 -0.098 0.000 2.349 310 K HA 0.342 4.663 4.320 0.003 0.000 0.288 310 K C -0.282 176.199 176.600 -0.198 0.000 1.058 310 K CA -0.108 56.095 56.287 -0.140 0.000 0.953 310 K CB 0.247 32.692 32.500 -0.092 0.000 0.997 310 K HN 0.547 nan 8.250 nan 0.000 0.477 311 I N -0.115 120.277 120.570 -0.296 0.000 2.433 311 I HA 0.394 4.565 4.170 0.003 0.000 0.292 311 I C -0.553 175.404 176.117 -0.267 0.000 1.001 311 I CA -1.083 60.003 61.300 -0.356 0.000 1.119 311 I CB 1.507 39.138 38.000 -0.616 0.000 1.289 311 I HN 0.254 nan 8.210 nan 0.000 0.438 312 K N 5.416 125.701 120.400 -0.191 0.000 2.174 312 K HA 0.616 4.938 4.320 0.003 0.000 0.275 312 K C -0.345 176.187 176.600 -0.114 0.000 1.015 312 K CA -0.634 55.578 56.287 -0.125 0.000 0.933 312 K CB 2.153 34.612 32.500 -0.070 0.000 1.025 312 K HN 0.649 nan 8.250 nan 0.000 0.463 313 V N -1.840 118.024 119.914 -0.084 0.000 3.126 313 V HA 0.928 5.049 4.120 0.003 0.000 0.314 313 V C -1.130 174.942 176.094 -0.036 0.000 1.138 313 V CA -1.080 61.171 62.300 -0.083 0.000 1.034 313 V CB 1.837 33.580 31.823 -0.132 0.000 1.075 313 V HN 0.793 nan 8.190 nan 0.000 0.442 314 A N 2.723 125.490 122.820 -0.087 0.000 2.402 314 A HA 0.807 5.128 4.320 0.003 0.000 0.291 314 A C -1.045 176.420 177.584 -0.197 0.000 1.051 314 A CA -0.559 51.363 52.037 -0.191 0.000 0.716 314 A CB 1.147 20.064 19.000 -0.139 0.000 1.223 314 A HN 0.972 nan 8.150 nan 0.000 0.425 315 L N 2.688 123.771 121.223 -0.232 0.000 2.275 315 L HA 0.479 4.820 4.340 0.003 0.000 0.288 315 L C -0.579 176.182 176.870 -0.182 0.000 1.046 315 L CA -0.888 53.857 54.840 -0.158 0.000 0.805 315 L CB 1.739 43.734 42.059 -0.106 0.000 1.193 315 L HN 0.432 nan 8.230 nan 0.000 0.426 316 V N 3.502 123.330 119.914 -0.142 0.000 2.277 316 V HA 0.107 4.229 4.120 0.003 0.000 0.269 316 V C 0.402 176.404 176.094 -0.154 0.000 1.036 316 V CA -0.400 61.816 62.300 -0.141 0.000 0.821 316 V CB 1.002 32.747 31.823 -0.130 0.000 1.052 316 V HN 0.769 nan 8.190 nan 0.000 0.462 317 Q N 3.774 123.486 119.800 -0.148 0.000 3.004 317 Q HA 0.209 4.550 4.340 0.003 0.000 0.256 317 Q C -0.272 175.587 176.000 -0.236 0.000 1.387 317 Q CA -0.286 55.429 55.803 -0.147 0.000 0.962 317 Q CB 0.178 28.839 28.738 -0.127 0.000 1.676 317 Q HN 0.706 nan 8.270 nan 0.000 0.568 318 L N 1.237 122.294 121.223 -0.277 0.000 2.436 318 L HA 0.192 4.534 4.340 0.003 0.000 0.265 318 L C 0.020 176.742 176.870 -0.248 0.000 1.168 318 L CA 0.554 55.156 54.840 -0.398 0.000 0.815 318 L CB 1.628 43.484 42.059 -0.338 0.000 1.109 318 L HN 0.316 nan 8.230 nan 0.000 0.462 319 S N 2.796 118.334 115.700 -0.268 0.000 2.497 319 S HA 0.594 5.066 4.470 0.003 0.000 0.176 319 S C 0.222 174.768 174.600 -0.091 0.000 1.445 319 S CA -0.106 58.010 58.200 -0.140 0.000 1.092 319 S CB -0.630 62.497 63.200 -0.122 0.000 1.216 319 S HN 0.934 nan 8.310 nan 0.000 0.486 320 G N 0.790 109.563 108.800 -0.044 0.000 3.227 320 G HA2 0.449 4.411 3.960 0.003 0.000 0.171 320 G HA3 0.449 4.411 3.960 0.003 0.000 0.171 320 G C 0.300 175.199 174.900 -0.003 0.000 1.463 320 G CA 0.059 45.167 45.100 0.012 0.000 1.016 320 G HN 0.925 nan 8.290 nan 0.000 0.594 321 S N -1.173 114.519 115.700 -0.015 0.000 3.476 321 S HA -0.211 4.260 4.470 0.003 0.000 0.309 321 S C 0.827 175.371 174.600 -0.092 0.000 1.222 321 S CA 0.795 58.949 58.200 -0.077 0.000 0.922 321 S CB -2.093 61.076 63.200 -0.052 0.000 1.023 321 S HN 1.599 nan 8.310 nan 0.000 0.591 322 S N 0.903 116.570 115.700 -0.054 0.000 2.624 322 S HA 0.476 4.947 4.470 0.003 0.000 0.263 322 S C -1.338 173.234 174.600 -0.047 0.000 1.287 322 S CA -1.095 57.083 58.200 -0.038 0.000 0.990 322 S CB 0.894 64.093 63.200 -0.002 0.000 0.950 322 S HN 0.000 nan 8.310 nan 0.000 0.561 323 P HA -0.020 nan 4.420 nan 0.000 0.219 323 P C -0.068 177.362 177.300 0.216 0.000 1.146 323 P CA 1.075 64.230 63.100 0.091 0.000 0.808 323 P CB -0.033 31.722 31.700 0.092 0.000 0.779 324 D N -0.352 120.111 120.400 0.105 0.000 2.393 324 D HA 0.005 4.647 4.640 0.003 0.000 0.232 324 D C 1.092 177.429 176.300 0.062 0.000 1.192 324 D CA -0.107 53.941 54.000 0.079 0.000 0.882 324 D CB 0.517 41.340 40.800 0.039 0.000 1.038 324 D HN -0.055 nan 8.370 nan 0.000 0.499 325 K N 3.956 124.405 120.400 0.081 0.000 2.032 325 K HA -0.168 4.153 4.320 0.003 0.000 0.209 325 K C 1.956 178.511 176.600 -0.077 0.000 1.048 325 K CA 0.993 57.287 56.287 0.012 0.000 0.927 325 K CB 0.124 32.625 32.500 0.001 0.000 0.712 325 K HN 0.405 nan 8.250 nan 0.000 0.441 326 M N 0.449 120.006 119.600 -0.072 0.000 2.106 326 M HA -0.177 4.305 4.480 0.003 0.000 0.259 326 M C 2.384 178.639 176.300 -0.076 0.000 1.068 326 M CA 1.837 57.078 55.300 -0.098 0.000 1.100 326 M CB -0.979 31.596 32.600 -0.041 0.000 1.351 326 M HN 0.347 nan 8.290 nan 0.000 0.404 327 A N 0.125 122.933 122.820 -0.021 0.000 1.969 327 A HA -0.172 4.150 4.320 0.003 0.000 0.218 327 A C 1.900 179.495 177.584 0.020 0.000 1.169 327 A CA 1.869 53.914 52.037 0.013 0.000 0.635 327 A CB -0.999 18.017 19.000 0.026 0.000 0.810 327 A HN 0.648 nan 8.150 nan 0.000 0.445 328 N N -0.156 118.542 118.700 -0.003 0.000 2.080 328 N HA -0.060 4.681 4.740 0.003 0.000 0.189 328 N C 1.658 177.214 175.510 0.078 0.000 1.036 328 N CA 1.280 54.351 53.050 0.036 0.000 0.846 328 N CB -0.277 38.202 38.487 -0.012 0.000 1.015 328 N HN 0.404 nan 8.380 nan 0.000 0.423 329 L N 0.902 122.068 121.223 -0.095 0.000 1.989 329 L HA -0.231 4.111 4.340 0.003 0.000 0.211 329 L C 2.637 179.447 176.870 -0.100 0.000 1.071 329 L CA 1.218 55.870 54.840 -0.314 0.000 0.749 329 L CB -0.516 40.837 42.059 -1.177 0.000 0.890 329 L HN 0.175 nan 8.230 nan 0.000 0.431 330 Q N 0.097 119.873 119.800 -0.041 0.000 2.112 330 Q HA -0.255 4.087 4.340 0.003 0.000 0.206 330 Q C 2.293 178.441 176.000 0.247 0.000 0.987 330 Q CA 1.801 57.738 55.803 0.223 0.000 0.858 330 Q CB -0.192 28.630 28.738 0.140 0.000 0.905 330 Q HN 0.226 nan 8.270 nan 0.000 0.420 331 R N -1.173 119.442 120.500 0.193 0.000 2.090 331 R HA -0.031 4.311 4.340 0.003 0.000 0.228 331 R C 1.981 178.450 176.300 0.281 0.000 1.110 331 R CA 1.071 57.316 56.100 0.241 0.000 0.973 331 R CB -0.260 30.139 30.300 0.165 0.000 0.869 331 R HN 0.314 nan 8.270 nan 0.000 0.440 332 A N 0.540 123.486 122.820 0.209 0.000 1.972 332 A HA -0.081 4.241 4.320 0.003 0.000 0.219 332 A C 2.226 179.933 177.584 0.205 0.000 1.169 332 A CA 1.568 53.673 52.037 0.115 0.000 0.635 332 A CB -0.486 18.511 19.000 -0.005 0.000 0.810 332 A HN 0.502 nan 8.150 nan 0.000 0.446 333 A N -0.981 122.042 122.820 0.338 0.000 1.854 333 A HA -0.035 4.286 4.320 0.003 0.000 0.214 333 A C 2.299 180.000 177.584 0.195 0.000 1.192 333 A CA 2.147 54.359 52.037 0.292 0.000 0.611 333 A CB -1.324 17.902 19.000 0.376 0.000 0.832 333 A HN 0.391 nan 8.150 nan 0.000 0.442 334 T N -0.311 114.367 114.554 0.207 0.000 2.635 334 T HA -0.182 4.169 4.350 0.003 0.000 0.267 334 T C 1.504 176.214 174.700 0.018 0.000 1.040 334 T CA 1.933 64.098 62.100 0.108 0.000 1.156 334 T CB -0.480 68.456 68.868 0.114 0.000 0.863 334 T HN 0.382 nan 8.240 nan 0.000 0.430 335 F N 0.447 120.399 119.950 0.003 0.000 2.365 335 F HA 0.169 4.698 4.527 0.003 0.000 0.300 335 F C 2.028 177.778 175.800 -0.082 0.000 1.090 335 F CA 0.408 58.387 58.000 -0.036 0.000 1.408 335 F CB -0.443 38.529 39.000 -0.048 0.000 1.060 335 F HN 0.158 nan 8.300 nan 0.000 0.534 336 I N -0.806 119.791 120.570 0.044 0.000 2.617 336 I HA -0.162 4.010 4.170 0.003 0.000 0.256 336 I C 2.000 177.931 176.117 -0.309 0.000 1.167 336 I CA 0.858 62.078 61.300 -0.133 0.000 1.469 336 I CB -0.268 37.644 38.000 -0.148 0.000 1.098 336 I HN 0.073 nan 8.210 nan 0.000 0.436 337 E N 0.876 120.971 120.200 -0.176 0.000 2.072 337 E HA -0.173 4.178 4.350 0.003 0.000 0.191 337 E C 2.288 178.811 176.600 -0.128 0.000 0.985 337 E CA 1.018 57.338 56.400 -0.133 0.000 0.801 337 E CB 0.058 29.788 29.700 0.051 0.000 0.750 337 E HN 0.350 nan 8.360 nan 0.000 0.452 338 R N 0.218 120.646 120.500 -0.120 0.000 2.120 338 R HA -0.071 4.271 4.340 0.003 0.000 0.234 338 R C 2.313 178.591 176.300 -0.036 0.000 1.123 338 R CA 0.953 56.992 56.100 -0.102 0.000 0.975 338 R CB -0.255 29.937 30.300 -0.181 0.000 0.866 338 R HN 0.110 nan 8.270 nan 0.000 0.446 339 A N 1.362 124.164 122.820 -0.030 0.000 1.858 339 A HA -0.158 4.164 4.320 0.003 0.000 0.216 339 A C 2.123 179.713 177.584 0.009 0.000 1.190 339 A CA 1.316 53.401 52.037 0.081 0.000 0.617 339 A CB -0.275 18.718 19.000 -0.012 0.000 0.827 339 A HN 0.081 nan 8.150 nan 0.000 0.443 340 M N -0.322 119.180 119.600 -0.164 0.000 2.213 340 M HA -0.065 4.417 4.480 0.003 0.000 0.263 340 M C 1.969 178.233 176.300 -0.061 0.000 1.062 340 M CA 1.391 56.596 55.300 -0.159 0.000 1.105 340 M CB -1.142 31.233 32.600 -0.375 0.000 1.385 340 M HN 0.380 nan 8.290 nan 0.000 0.417 341 K N 1.093 121.461 120.400 -0.054 0.000 2.031 341 K HA -0.096 4.225 4.320 0.003 0.000 0.205 341 K C 1.716 178.278 176.600 -0.062 0.000 1.049 341 K CA 1.272 57.540 56.287 -0.033 0.000 0.939 341 K CB -0.079 32.404 32.500 -0.029 0.000 0.717 341 K HN 0.413 nan 8.250 nan 0.000 0.438 342 E N 0.080 120.229 120.200 -0.085 0.000 2.150 342 E HA -0.152 4.199 4.350 0.003 0.000 0.193 342 E C 0.584 177.038 176.600 -0.244 0.000 0.985 342 E CA 0.588 56.889 56.400 -0.166 0.000 0.814 342 E CB 0.211 29.786 29.700 -0.208 0.000 0.752 342 E HN 0.272 nan 8.360 nan 0.000 0.466 343 Q N -0.087 119.594 119.800 -0.199 0.000 2.891 343 Q HA 0.141 4.483 4.340 0.003 0.000 0.242 343 Q C -2.418 173.538 176.000 -0.073 0.000 0.959 343 Q CA -1.724 53.972 55.803 -0.178 0.000 0.707 343 Q CB 1.421 30.012 28.738 -0.244 0.000 1.283 343 Q HN -0.141 nan 8.270 nan 0.000 0.480 344 P HA -0.140 nan 4.420 nan 0.000 0.218 344 P C -0.203 177.099 177.300 0.002 0.000 1.149 344 P CA 1.282 64.376 63.100 -0.011 0.000 0.817 344 P CB 0.214 31.911 31.700 -0.006 0.000 0.785 345 D N -2.437 117.954 120.400 -0.016 0.000 2.323 345 D HA -0.006 4.636 4.640 0.003 0.000 0.239 345 D C 0.101 176.390 176.300 -0.017 0.000 1.129 345 D CA 0.170 54.163 54.000 -0.010 0.000 0.865 345 D CB -1.241 39.545 40.800 -0.023 0.000 0.913 345 D HN 0.006 nan 8.370 nan 0.000 0.517 346 T N 0.811 115.358 114.554 -0.011 0.000 2.940 346 T HA 0.058 4.410 4.350 0.003 0.000 0.309 346 T C 1.209 175.901 174.700 -0.013 0.000 1.056 346 T CA -0.078 62.012 62.100 -0.017 0.000 1.137 346 T CB 1.149 70.017 68.868 -0.000 0.000 0.976 346 T HN 0.015 nan 8.240 nan 0.000 0.547 347 K N 1.393 121.760 120.400 -0.055 0.000 2.474 347 K HA 0.335 4.657 4.320 0.003 0.000 0.204 347 K C 0.036 176.629 176.600 -0.012 0.000 1.220 347 K CA 0.063 56.329 56.287 -0.035 0.000 0.966 347 K CB 0.802 33.172 32.500 -0.216 0.000 1.049 347 K HN 0.429 nan 8.250 nan 0.000 0.554 348 L N 1.374 122.558 121.223 -0.064 0.000 2.436 348 L HA 0.445 4.786 4.340 0.003 0.000 0.268 348 L C -1.551 175.277 176.870 -0.070 0.000 0.974 348 L CA -0.826 53.977 54.840 -0.062 0.000 0.826 348 L CB 2.141 44.113 42.059 -0.145 0.000 1.291 348 L HN -0.308 nan 8.230 nan 0.000 0.406 349 V N 4.878 124.765 119.914 -0.044 0.000 2.656 349 V HA 0.574 4.696 4.120 0.003 0.000 0.307 349 V C -0.548 175.517 176.094 -0.049 0.000 1.051 349 V CA -0.602 61.661 62.300 -0.062 0.000 0.893 349 V CB 2.277 34.060 31.823 -0.066 0.000 0.999 349 V HN 0.452 nan 8.190 nan 0.000 0.426 350 V N 5.201 125.072 119.914 -0.072 0.000 2.680 350 V HA 0.570 4.692 4.120 0.003 0.000 0.309 350 V C -0.663 175.384 176.094 -0.079 0.000 1.052 350 V CA -0.694 61.577 62.300 -0.047 0.000 0.908 350 V CB 1.933 33.733 31.823 -0.039 0.000 1.001 350 V HN 0.500 nan 8.190 nan 0.000 0.431 351 L N 5.560 126.735 121.223 -0.080 0.000 2.332 351 L HA 0.727 5.069 4.340 0.003 0.000 0.269 351 L C -2.241 174.610 176.870 -0.032 0.000 1.016 351 L CA -2.229 52.505 54.840 -0.177 0.000 0.809 351 L CB 1.942 43.724 42.059 -0.461 0.000 1.280 351 L HN 0.436 nan 8.230 nan 0.000 0.447 352 P HA 0.138 nan 4.420 nan 0.000 0.281 352 P C -0.662 176.748 177.300 0.183 0.000 1.264 352 P CA -0.681 62.472 63.100 0.088 0.000 0.824 352 P CB 0.907 32.631 31.700 0.041 0.000 1.092 353 E N 0.681 120.982 120.200 0.168 0.000 2.502 353 E HA -0.087 4.265 4.350 0.003 0.000 0.261 353 E C -0.127 176.544 176.600 0.119 0.000 0.974 353 E CA -0.115 56.391 56.400 0.177 0.000 0.936 353 E CB -0.131 29.668 29.700 0.166 0.000 0.926 353 E HN 0.616 nan 8.360 nan 0.000 0.459 354 C N 5.699 125.097 119.300 0.164 0.000 3.886 354 C HA -0.210 4.252 4.460 0.003 0.000 0.295 354 C C 1.047 176.022 174.990 -0.025 0.000 1.411 354 C CA 0.625 59.677 59.018 0.058 0.000 2.059 354 C CB -2.739 25.087 27.740 0.143 0.000 1.329 354 C HN 0.845 nan 8.230 nan 0.000 0.670 355 F N 1.458 121.400 119.950 -0.013 0.000 2.325 355 F HA 0.035 4.564 4.527 0.003 0.000 0.299 355 F C 1.485 177.257 175.800 -0.047 0.000 1.090 355 F CA 1.576 59.553 58.000 -0.039 0.000 1.392 355 F CB -1.004 37.983 39.000 -0.021 0.000 1.053 355 F HN 0.615 nan 8.300 nan 0.000 0.521 356 N N 0.170 118.246 118.700 -1.039 0.000 2.412 356 N HA 0.057 4.798 4.740 0.003 0.000 0.184 356 N C 0.121 175.443 175.510 -0.313 0.000 1.101 356 N CA 0.357 52.970 53.050 -0.727 0.000 0.881 356 N CB 0.039 38.026 38.487 -0.834 0.000 0.969 356 N HN 0.393 nan 8.380 nan 0.000 0.459 357 S N -1.081 114.434 115.700 -0.308 0.000 2.656 357 S HA 0.488 4.960 4.470 0.003 0.000 0.273 357 S C -3.233 171.108 174.600 -0.432 0.000 1.168 357 S CA -1.423 56.548 58.200 -0.382 0.000 0.817 357 S CB 1.583 64.544 63.200 -0.398 0.000 1.146 357 S HN -0.198 nan 8.310 nan 0.000 0.475 358 P HA 0.147 nan 4.420 nan 0.000 0.268 358 P C -1.201 175.920 177.300 -0.299 0.000 1.204 358 P CA 0.107 62.971 63.100 -0.393 0.000 0.768 358 P CB -0.056 31.364 31.700 -0.467 0.000 0.842 359 Y N 3.440 123.589 120.300 -0.251 0.000 2.667 359 Y HA 0.400 4.952 4.550 0.003 0.000 0.340 359 Y C 0.016 175.882 175.900 -0.056 0.000 1.303 359 Y CA 0.121 58.110 58.100 -0.185 0.000 1.769 359 Y CB -0.389 37.981 38.460 -0.149 0.000 1.804 359 Y HN 0.149 nan 8.280 nan 0.000 0.451 360 S N 0.960 116.609 115.700 -0.085 0.000 2.572 360 S HA 0.225 4.696 4.470 0.003 0.000 0.274 360 S C 0.936 175.689 174.600 0.255 0.000 1.150 360 S CA -0.060 58.142 58.200 0.003 0.000 0.944 360 S CB 0.796 63.979 63.200 -0.028 0.000 1.071 360 S HN 0.631 nan 8.310 nan 0.000 0.479 361 T N 0.941 115.564 114.554 0.115 0.000 2.778 361 T HA -0.187 4.164 4.350 0.003 0.000 0.269 361 T C 1.071 175.837 174.700 0.109 0.000 1.050 361 T CA 1.963 64.082 62.100 0.030 0.000 1.137 361 T CB -0.769 68.004 68.868 -0.158 0.000 0.860 361 T HN 0.747 nan 8.240 nan 0.000 0.468 362 D N 0.131 120.556 120.400 0.041 0.000 2.363 362 D HA -0.018 4.624 4.640 0.003 0.000 0.226 362 D C 1.874 178.216 176.300 0.070 0.000 1.020 362 D CA 0.319 54.331 54.000 0.021 0.000 0.892 362 D CB -0.220 40.558 40.800 -0.036 0.000 0.900 362 D HN 0.344 nan 8.370 nan 0.000 0.531 363 Q N -1.139 118.727 119.800 0.110 0.000 2.391 363 Q HA 0.155 4.496 4.340 0.003 0.000 0.243 363 Q C 1.416 177.490 176.000 0.122 0.000 0.874 363 Q CA -0.118 55.730 55.803 0.075 0.000 0.950 363 Q CB -0.144 28.520 28.738 -0.122 0.000 1.103 363 Q HN 0.248 nan 8.270 nan 0.000 0.544 364 F N 1.732 121.675 119.950 -0.011 0.000 2.063 364 F HA -0.309 4.219 4.527 0.002 0.000 0.298 364 F C 2.658 178.493 175.800 0.058 0.000 1.105 364 F CA 2.062 60.070 58.000 0.014 0.000 1.215 364 F CB -0.384 38.599 39.000 -0.030 0.000 0.972 364 F HN 0.079 nan 8.300 nan 0.000 0.483 365 R N 0.690 121.332 120.500 0.236 0.000 2.122 365 R HA -0.254 4.087 4.340 0.003 0.000 0.236 365 R C 2.213 178.583 176.300 0.116 0.000 1.129 365 R CA 2.191 58.373 56.100 0.137 0.000 0.925 365 R CB -0.552 29.800 30.300 0.088 0.000 0.850 365 R HN 0.083 nan 8.270 nan 0.000 0.431 366 K N -1.026 119.451 120.400 0.129 0.000 2.059 366 K HA -0.200 4.122 4.320 0.003 0.000 0.212 366 K C 1.495 178.114 176.600 0.033 0.000 1.050 366 K CA 1.961 58.303 56.287 0.092 0.000 0.927 366 K CB -0.324 32.277 32.500 0.167 0.000 0.714 366 K HN 0.362 nan 8.250 nan 0.000 0.447 367 Y N 0.105 120.375 120.300 -0.049 0.000 2.457 367 Y HA 0.143 4.695 4.550 0.003 0.000 0.263 367 Y C 1.828 177.690 175.900 -0.064 0.000 1.164 367 Y CA 0.481 58.532 58.100 -0.081 0.000 1.274 367 Y CB -0.010 38.360 38.460 -0.149 0.000 1.097 367 Y HN 0.179 nan 8.280 nan 0.000 0.523 368 S N -0.549 115.218 115.700 0.112 0.000 2.584 368 S HA -0.189 4.282 4.470 0.003 0.000 0.240 368 S C 1.322 175.957 174.600 0.058 0.000 0.975 368 S CA 0.720 58.979 58.200 0.098 0.000 0.949 368 S CB -0.522 62.754 63.200 0.128 0.000 0.761 368 S HN 0.555 nan 8.310 nan 0.000 0.536 369 E N 0.474 120.686 120.200 0.020 0.000 2.444 369 E HA -0.204 4.148 4.350 0.003 0.000 0.222 369 E C 0.104 176.712 176.600 0.013 0.000 1.110 369 E CA 1.205 57.600 56.400 -0.008 0.000 0.873 369 E CB -0.756 28.908 29.700 -0.060 0.000 0.749 369 E HN 0.477 nan 8.360 nan 0.000 0.478 370 V N 1.369 121.301 119.914 0.031 0.000 2.567 370 V HA 0.307 4.429 4.120 0.003 0.000 0.289 370 V C 0.171 176.300 176.094 0.059 0.000 1.049 370 V CA -0.230 62.098 62.300 0.047 0.000 0.969 370 V CB 1.421 33.277 31.823 0.056 0.000 0.995 370 V HN 0.061 nan 8.190 nan 0.000 0.471 371 I N 3.398 124.002 120.570 0.056 0.000 2.647 371 I HA 0.449 4.620 4.170 0.003 0.000 0.295 371 I C -1.007 175.140 176.117 0.050 0.000 1.078 371 I CA -0.768 60.561 61.300 0.049 0.000 1.048 371 I CB 2.434 40.457 38.000 0.039 0.000 1.239 371 I HN 0.572 nan 8.210 nan 0.000 0.421 372 N N 6.894 125.615 118.700 0.036 0.000 2.446 372 N HA 0.658 5.399 4.740 0.003 0.000 0.265 372 N C -2.440 173.077 175.510 0.012 0.000 0.975 372 N CA -0.792 52.277 53.050 0.033 0.000 0.928 372 N CB 1.487 39.985 38.487 0.019 0.000 1.160 372 N HN 0.454 nan 8.380 nan 0.000 0.495 373 P HA 0.328 nan 4.420 nan 0.000 0.328 373 P C 0.043 177.354 177.300 0.018 0.000 0.908 373 P CA -0.366 62.740 63.100 0.011 0.000 0.623 373 P CB 1.637 33.346 31.700 0.014 0.000 1.431 374 K N -0.026 120.385 120.400 0.018 0.000 2.029 374 K HA 0.027 4.349 4.320 0.003 0.000 0.205 374 K C 0.605 177.227 176.600 0.037 0.000 1.042 374 K CA 0.771 57.072 56.287 0.023 0.000 0.949 374 K CB -0.250 32.260 32.500 0.017 0.000 0.740 374 K HN 0.465 nan 8.250 nan 0.000 0.442 375 E N 2.994 123.215 120.200 0.035 0.000 2.220 375 E HA 0.159 4.511 4.350 0.003 0.000 0.272 375 E C -2.406 174.227 176.600 0.055 0.000 1.099 375 E CA -2.141 54.284 56.400 0.041 0.000 0.907 375 E CB 0.457 30.176 29.700 0.032 0.000 1.022 375 E HN 0.120 nan 8.360 nan 0.000 0.428 376 P HA -0.144 nan 4.420 nan 0.000 0.272 376 P C -0.426 176.927 177.300 0.087 0.000 1.225 376 P CA 0.165 63.323 63.100 0.098 0.000 0.800 376 P CB 0.610 32.375 31.700 0.108 0.000 0.894 377 S N -1.132 114.632 115.700 0.106 0.000 2.677 377 S HA 0.342 4.813 4.470 0.003 0.000 0.304 377 S C 1.270 175.931 174.600 0.101 0.000 1.108 377 S CA -0.343 57.910 58.200 0.089 0.000 0.944 377 S CB 0.632 63.884 63.200 0.088 0.000 1.127 377 S HN 0.377 nan 8.310 nan 0.000 0.511 378 T N 2.087 116.687 114.554 0.076 0.000 2.699 378 T HA -0.084 4.268 4.350 0.003 0.000 0.268 378 T C 1.752 176.521 174.700 0.115 0.000 1.036 378 T CA 2.294 64.442 62.100 0.081 0.000 1.147 378 T CB -0.501 68.386 68.868 0.032 0.000 0.862 378 T HN 0.547 nan 8.240 nan 0.000 0.446 379 S N 0.207 115.966 115.700 0.099 0.000 2.425 379 S HA 0.033 4.504 4.470 0.003 0.000 0.225 379 S C 2.251 176.987 174.600 0.227 0.000 1.024 379 S CA 0.320 58.598 58.200 0.131 0.000 0.951 379 S CB -0.083 63.152 63.200 0.059 0.000 0.796 379 S HN 0.292 nan 8.310 nan 0.000 0.498 380 V N 1.746 121.799 119.914 0.232 0.000 2.515 380 V HA -0.132 3.989 4.120 0.003 0.000 0.250 380 V C 2.452 178.699 176.094 0.255 0.000 1.058 380 V CA 1.595 64.096 62.300 0.334 0.000 1.064 380 V CB -0.612 31.380 31.823 0.282 0.000 0.675 380 V HN 0.350 nan 8.190 nan 0.000 0.461 381 Q N -0.104 119.811 119.800 0.190 0.000 2.062 381 Q HA -0.107 4.235 4.340 0.003 0.000 0.196 381 Q C 1.923 177.989 176.000 0.110 0.000 0.967 381 Q CA 1.683 57.569 55.803 0.139 0.000 0.832 381 Q CB -0.483 28.331 28.738 0.127 0.000 0.899 381 Q HN 0.519 nan 8.270 nan 0.000 0.442 382 F N 0.233 120.191 119.950 0.012 0.000 2.069 382 F HA -0.195 4.334 4.527 0.003 0.000 0.298 382 F C 1.655 177.415 175.800 -0.067 0.000 1.113 382 F CA 1.668 59.670 58.000 0.004 0.000 1.214 382 F CB -0.151 38.882 39.000 0.055 0.000 0.978 382 F HN 0.106 nan 8.300 nan 0.000 0.474 383 L N -1.223 120.045 121.223 0.075 0.000 2.141 383 L HA -0.190 4.152 4.340 0.003 0.000 0.209 383 L C 2.646 179.113 176.870 -0.672 0.000 1.094 383 L CA 1.259 55.927 54.840 -0.287 0.000 0.763 383 L CB -0.967 40.852 42.059 -0.400 0.000 0.908 383 L HN 0.183 nan 8.230 nan 0.000 0.437 384 S N 0.525 115.864 115.700 -0.603 0.000 2.368 384 S HA -0.159 4.312 4.470 0.003 0.000 0.225 384 S C 1.811 176.314 174.600 -0.161 0.000 1.030 384 S CA 1.600 59.600 58.200 -0.333 0.000 0.999 384 S CB -0.192 63.034 63.200 0.043 0.000 0.844 384 S HN 0.477 nan 8.310 nan 0.000 0.459 385 N N 1.334 119.938 118.700 -0.160 0.000 2.309 385 N HA 0.026 4.768 4.740 0.003 0.000 0.182 385 N C 1.659 177.067 175.510 -0.171 0.000 1.018 385 N CA 0.826 53.781 53.050 -0.157 0.000 0.876 385 N CB -0.494 37.876 38.487 -0.196 0.000 0.972 385 N HN 0.413 nan 8.380 nan 0.000 0.434 386 L N 0.443 121.563 121.223 -0.172 0.000 2.179 386 L HA 0.064 4.406 4.340 0.003 0.000 0.208 386 L C 2.348 179.275 176.870 0.095 0.000 1.096 386 L CA 0.403 55.235 54.840 -0.013 0.000 0.779 386 L CB -0.330 41.733 42.059 0.006 0.000 0.922 386 L HN 0.069 nan 8.230 nan 0.000 0.443 387 A N 1.764 124.573 122.820 -0.019 0.000 1.841 387 A HA -0.257 4.065 4.320 0.003 0.000 0.216 387 A C 2.009 179.649 177.584 0.094 0.000 1.199 387 A CA 2.244 54.318 52.037 0.060 0.000 0.621 387 A CB -0.846 18.187 19.000 0.054 0.000 0.835 387 A HN 0.624 nan 8.150 nan 0.000 0.445 388 N N -0.018 118.702 118.700 0.034 0.000 2.457 388 N HA -0.127 4.615 4.740 0.003 0.000 0.180 388 N C 1.431 176.900 175.510 -0.067 0.000 1.050 388 N CA 1.347 54.406 53.050 0.014 0.000 0.906 388 N CB -0.335 38.157 38.487 0.009 0.000 0.968 388 N HN 0.665 nan 8.380 nan 0.000 0.445 389 K N -0.065 120.229 120.400 -0.175 0.000 2.103 389 K HA -0.064 4.257 4.320 0.003 0.000 0.207 389 K C -0.279 176.001 176.600 -0.533 0.000 1.048 389 K CA 0.871 56.904 56.287 -0.424 0.000 0.930 389 K CB -0.023 32.072 32.500 -0.674 0.000 0.716 389 K HN 0.087 nan 8.250 nan 0.000 0.444 390 F N 0.170 120.111 119.950 -0.015 0.000 2.541 390 F HA 0.252 4.781 4.527 0.003 0.000 0.331 390 F C 1.335 177.148 175.800 0.022 0.000 1.057 390 F CA -1.054 56.947 58.000 0.001 0.000 0.975 390 F CB 1.251 40.251 39.000 0.000 0.000 1.246 390 F HN -0.222 nan 8.300 nan 0.000 0.484 391 K N 2.375 122.910 120.400 0.226 0.000 2.001 391 K HA -0.159 4.162 4.320 0.003 0.000 0.214 391 K C 0.617 177.323 176.600 0.177 0.000 1.050 391 K CA 1.450 57.833 56.287 0.160 0.000 0.934 391 K CB -0.513 32.073 32.500 0.143 0.000 0.718 391 K HN 0.637 nan 8.250 nan 0.000 0.443 392 I N 0.188 120.865 120.570 0.178 0.000 3.303 392 I HA -0.239 3.933 4.170 0.003 0.000 0.340 392 I C -0.542 175.682 176.117 0.179 0.000 1.050 392 I CA 0.595 61.987 61.300 0.154 0.000 1.841 392 I CB -0.119 37.947 38.000 0.109 0.000 1.114 392 I HN 0.118 nan 8.210 nan 0.000 0.434 393 I N 6.353 127.033 120.570 0.183 0.000 2.321 393 I HA 0.299 4.470 4.170 0.003 0.000 0.291 393 I C -0.349 175.887 176.117 0.199 0.000 0.998 393 I CA -0.640 60.801 61.300 0.235 0.000 1.227 393 I CB 1.491 39.665 38.000 0.291 0.000 1.368 393 I HN 0.485 nan 8.210 nan 0.000 0.466 394 L N 8.805 130.179 121.223 0.252 0.000 2.280 394 L HA 0.419 4.760 4.340 0.003 0.000 0.287 394 L C -0.516 176.552 176.870 0.329 0.000 1.023 394 L CA -0.348 54.626 54.840 0.223 0.000 0.819 394 L CB 1.501 43.648 42.059 0.148 0.000 1.212 394 L HN 0.279 nan 8.230 nan 0.000 0.420 395 V N 6.330 126.379 119.914 0.224 0.000 2.313 395 V HA 0.216 4.338 4.120 0.003 0.000 0.252 395 V C 1.631 177.868 176.094 0.239 0.000 1.112 395 V CA 0.302 62.750 62.300 0.246 0.000 0.984 395 V CB 0.326 32.248 31.823 0.164 0.000 1.157 395 V HN 0.996 nan 8.190 nan 0.000 0.493 396 G N 3.643 112.668 108.800 0.375 0.000 2.657 396 G HA2 -0.016 3.946 3.960 0.003 0.000 0.210 396 G HA3 -0.016 3.946 3.960 0.003 0.000 0.210 396 G C 1.257 176.388 174.900 0.385 0.000 1.145 396 G CA 0.315 45.651 45.100 0.394 0.000 0.776 396 G HN 1.300 nan 8.290 nan 0.000 0.540 397 G N 0.013 108.981 108.800 0.280 0.000 2.357 397 G HA2 -0.028 3.934 3.960 0.003 0.000 0.282 397 G HA3 -0.028 3.934 3.960 0.003 0.000 0.282 397 G C 0.482 175.588 174.900 0.344 0.000 0.910 397 G CA 0.719 45.984 45.100 0.274 0.000 1.267 397 G HN 1.325 nan 8.290 nan 0.000 0.476 398 T N -1.802 112.936 114.554 0.307 0.000 0.543 398 T HA -0.091 4.261 4.350 0.003 0.000 0.774 398 T C 0.246 175.072 174.700 0.210 0.000 0.992 398 T CA 1.418 63.680 62.100 0.269 0.000 4.075 398 T CB -0.524 68.508 68.868 0.273 0.000 2.302 398 T HN 2.093 nan 8.240 nan 0.000 0.398 399 I N 0.420 121.082 120.570 0.153 0.000 2.918 399 I HA 0.726 4.898 4.170 0.003 0.000 0.301 399 I C -3.129 173.049 176.117 0.103 0.000 1.312 399 I CA -3.298 58.026 61.300 0.039 0.000 1.007 399 I CB 2.698 40.693 38.000 -0.009 0.000 1.281 399 I HN 0.260 nan 8.210 nan 0.000 0.440 400 P HA 0.153 nan 4.420 nan 0.000 0.267 400 P C -1.171 176.223 177.300 0.156 0.000 1.205 400 P CA 0.305 63.504 63.100 0.166 0.000 0.765 400 P CB 0.540 32.282 31.700 0.071 0.000 0.828 401 E N 2.627 122.948 120.200 0.203 0.000 2.227 401 E HA 0.538 4.889 4.350 0.003 0.000 0.268 401 E C -1.630 175.084 176.600 0.189 0.000 0.907 401 E CA -0.930 55.570 56.400 0.167 0.000 0.786 401 E CB 1.112 30.901 29.700 0.149 0.000 1.191 401 E HN 0.170 nan 8.360 nan 0.000 0.411 402 L N 3.866 125.172 121.223 0.139 0.000 2.376 402 L HA 0.374 4.715 4.340 0.003 0.000 0.275 402 L C -1.160 175.774 176.870 0.106 0.000 0.987 402 L CA -0.504 54.415 54.840 0.132 0.000 0.828 402 L CB 1.714 43.828 42.059 0.091 0.000 1.249 402 L HN 0.478 nan 8.230 nan 0.000 0.409 403 D N 7.011 127.490 120.400 0.131 0.000 2.316 403 D HA 0.253 4.895 4.640 0.003 0.000 0.245 403 D C -1.817 174.520 176.300 0.062 0.000 1.171 403 D CA -1.636 52.412 54.000 0.080 0.000 0.856 403 D CB 2.174 43.036 40.800 0.102 0.000 1.090 403 D HN 0.437 nan 8.370 nan 0.000 0.476 404 P HA -0.193 nan 4.420 nan 0.000 0.216 404 P C 0.911 178.227 177.300 0.028 0.000 1.153 404 P CA 1.259 64.377 63.100 0.030 0.000 0.858 404 P CB 0.754 32.467 31.700 0.021 0.000 0.789 405 K N 0.011 120.426 120.400 0.025 0.000 1.975 405 K HA -0.072 4.250 4.320 0.003 0.000 0.217 405 K C 2.433 179.051 176.600 0.030 0.000 1.037 405 K CA 2.150 58.451 56.287 0.022 0.000 0.971 405 K CB -1.481 31.028 32.500 0.015 0.000 0.749 405 K HN 0.183 nan 8.250 nan 0.000 0.444 406 T N -0.363 114.217 114.554 0.042 0.000 2.918 406 T HA -0.218 4.134 4.350 0.003 0.000 0.271 406 T C 0.801 175.532 174.700 0.052 0.000 1.104 406 T CA 1.663 63.794 62.100 0.053 0.000 1.114 406 T CB -0.432 68.487 68.868 0.085 0.000 0.855 406 T HN 0.433 nan 8.240 nan 0.000 0.518 407 D N 0.090 120.523 120.400 0.056 0.000 3.059 407 D HA -0.151 4.491 4.640 0.003 0.000 0.220 407 D C -0.404 175.928 176.300 0.052 0.000 1.169 407 D CA 0.971 55.000 54.000 0.048 0.000 0.902 407 D CB -1.459 39.358 40.800 0.027 0.000 1.116 407 D HN 0.682 nan 8.370 nan 0.000 0.417 408 K N 0.300 120.753 120.400 0.089 0.000 2.118 408 K HA 0.559 4.881 4.320 0.003 0.000 0.267 408 K C 0.732 177.398 176.600 0.110 0.000 0.991 408 K CA -0.666 55.650 56.287 0.049 0.000 0.916 408 K CB 1.216 33.745 32.500 0.047 0.000 1.041 408 K HN 0.299 nan 8.250 nan 0.000 0.455 409 I N -0.392 120.164 120.570 -0.024 0.000 2.404 409 I HA 0.427 4.599 4.170 0.003 0.000 0.293 409 I C -1.075 175.005 176.117 -0.062 0.000 0.992 409 I CA -0.874 60.470 61.300 0.074 0.000 1.149 409 I CB 0.695 38.741 38.000 0.078 0.000 1.315 409 I HN 0.422 nan 8.210 nan 0.000 0.446 410 Y N 3.337 123.663 120.300 0.042 0.000 2.675 410 Y HA 0.438 4.990 4.550 0.003 0.000 0.328 410 Y C 0.143 176.102 175.900 0.099 0.000 1.092 410 Y CA -1.160 56.957 58.100 0.029 0.000 1.190 410 Y CB 1.056 39.519 38.460 0.004 0.000 1.350 410 Y HN 0.581 nan 8.280 nan 0.000 0.525 411 N N 0.653 119.519 118.700 0.276 0.000 2.696 411 N HA 0.241 4.982 4.740 0.003 0.000 0.246 411 N C -1.688 173.961 175.510 0.233 0.000 1.057 411 N CA -0.004 53.214 53.050 0.280 0.000 0.867 411 N CB 0.741 39.392 38.487 0.273 0.000 1.141 411 N HN 0.661 nan 8.380 nan 0.000 0.517 412 T N 0.807 115.484 114.554 0.206 0.000 2.855 412 T HA 0.248 4.600 4.350 0.003 0.000 0.281 412 T C -0.035 174.778 174.700 0.188 0.000 1.007 412 T CA -0.487 61.706 62.100 0.154 0.000 1.009 412 T CB 1.629 70.546 68.868 0.082 0.000 0.983 412 T HN 0.302 nan 8.240 nan 0.000 0.455 413 S N 2.791 118.614 115.700 0.204 0.000 2.422 413 S HA 0.534 5.005 4.470 0.003 0.000 0.308 413 S C 0.033 174.737 174.600 0.173 0.000 1.097 413 S CA -0.998 57.336 58.200 0.224 0.000 1.099 413 S CB -0.516 62.829 63.200 0.242 0.000 0.976 413 S HN 0.603 nan 8.310 nan 0.000 0.471 414 I N 2.727 123.412 120.570 0.191 0.000 2.331 414 I HA 0.588 4.759 4.170 0.003 0.000 0.292 414 I C -1.085 175.061 176.117 0.049 0.000 0.998 414 I CA -0.895 60.446 61.300 0.068 0.000 1.267 414 I CB 0.809 38.872 38.000 0.104 0.000 1.386 414 I HN 0.341 nan 8.210 nan 0.000 0.476 415 I N 6.505 126.981 120.570 -0.158 0.000 2.377 415 I HA 0.510 4.681 4.170 0.003 0.000 0.293 415 I C -0.428 175.507 176.117 -0.303 0.000 0.987 415 I CA -0.030 61.251 61.300 -0.031 0.000 1.185 415 I CB 1.347 39.383 38.000 0.060 0.000 1.341 415 I HN 0.406 nan 8.210 nan 0.000 0.455 416 F N 3.533 123.567 119.950 0.140 0.000 2.598 416 F HA 0.557 5.086 4.527 0.002 0.000 0.327 416 F C 0.346 176.227 175.800 0.134 0.000 1.057 416 F CA -0.912 57.161 58.000 0.121 0.000 0.957 416 F CB 1.093 40.164 39.000 0.118 0.000 1.278 416 F HN 0.552 nan 8.300 nan 0.000 0.484 417 N N -1.031 117.844 118.700 0.292 0.000 2.671 417 N HA 0.283 5.025 4.740 0.003 0.000 0.303 417 N C 0.014 175.647 175.510 0.205 0.000 1.277 417 N CA -0.727 52.454 53.050 0.219 0.000 0.933 417 N CB 0.385 38.958 38.487 0.144 0.000 1.190 417 N HN 0.609 nan 8.380 nan 0.000 0.600 418 E N -1.275 119.024 120.200 0.165 0.000 2.333 418 E HA -0.116 4.235 4.350 0.003 0.000 0.198 418 E C -0.123 176.539 176.600 0.104 0.000 1.007 418 E CA 0.875 57.360 56.400 0.140 0.000 0.845 418 E CB -0.189 29.588 29.700 0.129 0.000 0.766 418 E HN 0.525 nan 8.360 nan 0.000 0.507 419 D N -0.910 119.549 120.400 0.098 0.000 2.379 419 D HA 0.074 4.716 4.640 0.003 0.000 0.208 419 D C 1.148 177.499 176.300 0.085 0.000 1.065 419 D CA 0.635 54.678 54.000 0.071 0.000 0.848 419 D CB 1.294 42.127 40.800 0.055 0.000 0.949 419 D HN 0.284 nan 8.370 nan 0.000 0.509 420 G N 2.021 110.902 108.800 0.136 0.000 2.163 420 G HA2 -0.246 3.716 3.960 0.003 0.000 0.213 420 G HA3 -0.246 3.716 3.960 0.003 0.000 0.213 420 G C 0.325 175.386 174.900 0.267 0.000 0.991 420 G CA -0.125 45.082 45.100 0.178 0.000 0.653 420 G HN 0.301 nan 8.290 nan 0.000 0.518 421 K N 0.454 120.977 120.400 0.205 0.000 2.249 421 K HA 0.543 4.865 4.320 0.003 0.000 0.280 421 K C 0.257 176.924 176.600 0.112 0.000 1.033 421 K CA -0.956 55.423 56.287 0.152 0.000 0.946 421 K CB 0.560 33.108 32.500 0.079 0.000 1.005 421 K HN 0.165 nan 8.250 nan 0.000 0.469 422 L N 7.421 128.646 121.223 0.003 0.000 2.448 422 L HA 0.098 4.440 4.340 0.003 0.000 0.278 422 L C 0.889 177.648 176.870 -0.185 0.000 1.201 422 L CA 0.511 55.178 54.840 -0.290 0.000 1.036 422 L CB -0.531 41.357 42.059 -0.286 0.000 1.325 422 L HN 0.806 nan 8.230 nan 0.000 0.441 423 I N 1.502 121.982 120.570 -0.151 0.000 2.099 423 I HA -0.161 4.010 4.170 0.003 0.000 0.239 423 I C 0.956 177.006 176.117 -0.112 0.000 1.066 423 I CA 1.390 62.634 61.300 -0.093 0.000 1.324 423 I CB -0.040 37.924 38.000 -0.059 0.000 1.037 423 I HN 0.631 nan 8.210 nan 0.000 0.401 424 D N -0.749 119.567 120.400 -0.141 0.000 2.759 424 D HA 0.386 5.028 4.640 0.003 0.000 0.321 424 D C -1.444 174.788 176.300 -0.113 0.000 1.267 424 D CA -0.470 53.461 54.000 -0.114 0.000 0.933 424 D CB 1.937 42.673 40.800 -0.106 0.000 1.431 424 D HN 0.132 nan 8.370 nan 0.000 0.504 425 K N -0.127 120.236 120.400 -0.061 0.000 2.568 425 K HA 0.497 4.819 4.320 0.003 0.000 0.273 425 K C -2.003 174.625 176.600 0.047 0.000 0.951 425 K CA -0.807 55.470 56.287 -0.017 0.000 0.854 425 K CB 1.847 34.318 32.500 -0.049 0.000 1.424 425 K HN 0.355 nan 8.250 nan 0.000 0.427 426 H N 1.350 120.412 119.070 -0.012 0.000 2.646 426 H HA 0.418 4.975 4.556 0.003 0.000 0.328 426 H C -1.215 174.134 175.328 0.035 0.000 0.998 426 H CA -0.567 55.481 56.048 0.001 0.000 1.225 426 H CB 1.175 30.947 29.762 0.016 0.000 1.457 426 H HN 0.548 nan 8.280 nan 0.000 0.505 427 R N 4.059 124.304 120.500 -0.424 0.000 2.265 427 R HA 0.142 4.484 4.340 0.003 0.000 0.314 427 R C -0.181 175.871 176.300 -0.413 0.000 1.053 427 R CA -0.760 55.187 56.100 -0.256 0.000 0.931 427 R CB 0.871 31.052 30.300 -0.197 0.000 1.024 427 R HN 0.555 nan 8.270 nan 0.000 0.457 428 K N 2.560 122.903 120.400 -0.095 0.000 2.473 428 K HA -0.097 4.225 4.320 0.003 0.000 0.277 428 K C 0.640 177.225 176.600 -0.025 0.000 1.052 428 K CA -0.100 56.210 56.287 0.037 0.000 1.114 428 K CB 0.506 33.103 32.500 0.161 0.000 0.869 428 K HN 0.396 nan 8.250 nan 0.000 0.481 429 V N 4.136 124.032 119.914 -0.029 0.000 2.261 429 V HA -0.119 4.003 4.120 0.003 0.000 0.235 429 V C 0.830 176.778 176.094 -0.243 0.000 1.044 429 V CA 0.898 63.082 62.300 -0.192 0.000 1.007 429 V CB -0.448 31.193 31.823 -0.304 0.000 0.647 429 V HN 0.786 nan 8.190 nan 0.000 0.462 430 H N 2.307 121.371 119.070 -0.010 0.000 2.819 430 H HA 0.487 5.045 4.556 0.003 0.000 0.303 430 H C -0.416 175.079 175.328 0.279 0.000 1.058 430 H CA 0.002 56.053 56.048 0.006 0.000 1.471 430 H CB 0.558 30.096 29.762 -0.373 0.000 1.480 430 H HN 0.272 nan 8.280 nan 0.000 0.517 443 H N 2.220 121.301 119.070 0.018 0.000 2.407 443 H HA -0.188 4.369 4.556 0.002 0.000 0.293 443 H C 1.288 176.528 175.328 -0.147 0.000 1.122 443 H CA 2.071 58.085 56.048 -0.056 0.000 1.232 443 H CB -0.755 28.948 29.762 -0.098 0.000 1.361 443 H HN 0.430 nan 8.280 nan 0.000 0.498 444 E N 0.334 120.474 120.200 -0.101 0.000 2.339 444 E HA -0.123 4.228 4.350 0.003 0.000 0.201 444 E C 1.801 178.280 176.600 -0.201 0.000 1.015 444 E CA 1.522 57.803 56.400 -0.199 0.000 0.841 444 E CB -0.055 29.515 29.700 -0.217 0.000 0.754 444 E HN 0.610 nan 8.360 nan 0.000 0.508 445 S N -1.492 114.127 115.700 -0.135 0.000 2.780 445 S HA 0.197 4.669 4.470 0.003 0.000 0.248 445 S C 0.653 175.194 174.600 -0.098 0.000 1.036 445 S CA -0.577 57.546 58.200 -0.128 0.000 1.061 445 S CB 0.227 63.369 63.200 -0.097 0.000 1.037 445 S HN 0.128 nan 8.310 nan 0.000 0.584 446 E N 0.820 120.982 120.200 -0.064 0.000 2.651 446 E HA 0.261 4.613 4.350 0.003 0.000 0.208 446 E C -0.021 176.550 176.600 -0.049 0.000 0.997 446 E CA 0.065 56.448 56.400 -0.027 0.000 1.020 446 E CB 0.748 30.484 29.700 0.059 0.000 1.052 446 E HN 0.449 nan 8.360 nan 0.000 0.465 447 T N -0.408 114.072 114.554 -0.123 0.000 3.098 447 T HA 0.212 4.564 4.350 0.003 0.000 0.256 447 T C 0.359 174.928 174.700 -0.218 0.000 0.921 447 T CA 0.014 62.023 62.100 -0.153 0.000 0.916 447 T CB 0.764 69.515 68.868 -0.195 0.000 1.246 447 T HN -0.032 nan 8.240 nan 0.000 0.511 448 L N 1.136 122.192 121.223 -0.279 0.000 2.303 448 L HA 0.729 5.070 4.340 0.003 0.000 0.266 448 L C -0.435 176.228 176.870 -0.345 0.000 1.011 448 L CA -0.850 53.792 54.840 -0.330 0.000 0.818 448 L CB 2.032 43.869 42.059 -0.370 0.000 1.326 448 L HN -0.003 nan 8.230 nan 0.000 0.435 449 S N 0.848 116.219 115.700 -0.548 0.000 2.621 449 S HA 0.613 5.085 4.470 0.003 0.000 0.302 449 S C -2.543 171.771 174.600 -0.478 0.000 1.093 449 S CA -1.074 56.766 58.200 -0.599 0.000 1.017 449 S CB 2.044 64.695 63.200 -0.916 0.000 1.077 449 S HN 0.414 nan 8.310 nan 0.000 0.517 450 P HA 0.393 nan 4.420 nan 0.000 0.282 450 P C -0.333 177.065 177.300 0.164 0.000 1.259 450 P CA -0.354 62.729 63.100 -0.028 0.000 0.826 450 P CB 0.826 32.481 31.700 -0.074 0.000 1.064 451 G N 0.436 109.277 108.800 0.069 0.000 2.488 451 G HA2 0.344 4.305 3.960 0.003 0.000 0.318 451 G HA3 0.344 4.305 3.960 0.003 0.000 0.318 451 G C 0.043 174.900 174.900 -0.071 0.000 1.188 451 G CA -0.443 44.654 45.100 -0.005 0.000 0.944 451 G HN 0.527 nan 8.290 nan 0.000 0.495 452 E N -1.263 118.890 120.200 -0.079 0.000 2.639 452 E HA 0.093 4.445 4.350 0.003 0.000 0.225 452 E C 0.387 176.956 176.600 -0.051 0.000 0.921 452 E CA -0.184 56.176 56.400 -0.066 0.000 1.184 452 E CB 0.935 30.610 29.700 -0.042 0.000 1.160 452 E HN 0.429 nan 8.360 nan 0.000 0.547 453 K N 0.991 121.358 120.400 -0.055 0.000 2.118 453 K HA 0.375 4.696 4.320 0.003 0.000 0.254 453 K C -0.589 176.042 176.600 0.052 0.000 0.961 453 K CA -0.458 55.820 56.287 -0.015 0.000 0.876 453 K CB 1.883 34.367 32.500 -0.028 0.000 1.077 453 K HN -0.135 nan 8.250 nan 0.000 0.440 454 S N 1.507 117.244 115.700 0.062 0.000 2.480 454 S HA 0.328 4.800 4.470 0.003 0.000 0.286 454 S C -1.049 173.590 174.600 0.065 0.000 1.180 454 S CA -0.622 57.634 58.200 0.092 0.000 1.075 454 S CB 0.724 63.953 63.200 0.048 0.000 0.996 454 S HN 0.625 nan 8.310 nan 0.000 0.487 455 T N 4.316 118.909 114.554 0.066 0.000 2.743 455 T HA 0.464 4.816 4.350 0.003 0.000 0.292 455 T C -0.690 173.933 174.700 -0.128 0.000 0.972 455 T CA -0.507 61.586 62.100 -0.011 0.000 0.967 455 T CB 1.119 70.016 68.868 0.049 0.000 0.926 455 T HN 0.557 nan 8.240 nan 0.000 0.459 456 T N 4.283 118.752 114.554 -0.143 0.000 3.009 456 T HA 0.374 4.726 4.350 0.003 0.000 0.346 456 T C 0.147 174.683 174.700 -0.274 0.000 1.092 456 T CA -0.620 61.355 62.100 -0.208 0.000 1.080 456 T CB 0.005 68.790 68.868 -0.137 0.000 1.037 456 T HN 0.329 nan 8.240 nan 0.000 0.487 457 I N 2.660 122.946 120.570 -0.472 0.000 2.634 457 I HA 0.219 4.391 4.170 0.003 0.000 0.284 457 I C 0.492 176.341 176.117 -0.446 0.000 1.124 457 I CA -0.170 60.825 61.300 -0.508 0.000 1.417 457 I CB 0.344 37.894 38.000 -0.751 0.000 1.396 457 I HN 0.475 nan 8.210 nan 0.000 0.571 458 D N 3.206 123.468 120.400 -0.230 0.000 2.175 458 D HA 0.618 5.260 4.640 0.003 0.000 0.248 458 D C -0.275 176.008 176.300 -0.028 0.000 1.047 458 D CA -0.144 53.796 54.000 -0.100 0.000 0.883 458 D CB 1.266 42.034 40.800 -0.053 0.000 1.180 458 D HN 0.476 nan 8.370 nan 0.000 0.438 459 T N -0.357 114.249 114.554 0.087 0.000 2.868 459 T HA 0.186 4.538 4.350 0.003 0.000 0.306 459 T C 0.488 175.258 174.700 0.116 0.000 1.224 459 T CA -0.891 61.318 62.100 0.183 0.000 1.012 459 T CB 1.286 70.425 68.868 0.452 0.000 1.221 459 T HN 0.465 nan 8.240 nan 0.000 0.499 460 K N 0.875 121.255 120.400 -0.033 0.000 2.585 460 K HA -0.050 4.271 4.320 0.003 0.000 0.194 460 K C 0.337 176.766 176.600 -0.285 0.000 1.037 460 K CA 1.590 57.745 56.287 -0.219 0.000 0.964 460 K CB -0.180 32.089 32.500 -0.384 0.000 0.787 460 K HN 0.619 nan 8.250 nan 0.000 0.488 461 Y N 0.063 120.426 120.300 0.105 0.000 2.430 461 Y HA 0.323 4.875 4.550 0.003 0.000 0.254 461 Y C 1.119 177.054 175.900 0.058 0.000 1.088 461 Y CA -0.163 57.954 58.100 0.028 0.000 1.267 461 Y CB 1.664 40.094 38.460 -0.051 0.000 1.204 461 Y HN 0.283 nan 8.280 nan 0.000 0.515 462 G N 0.222 109.268 108.800 0.410 0.000 2.352 462 G HA2 0.217 4.179 3.960 0.003 0.000 0.283 462 G HA3 0.217 4.179 3.960 0.003 0.000 0.283 462 G C -1.786 173.464 174.900 0.583 0.000 1.308 462 G CA -1.286 44.113 45.100 0.499 0.000 0.892 462 G HN -0.071 nan 8.290 nan 0.000 0.504 463 K N -0.543 120.102 120.400 0.408 0.000 2.208 463 K HA 0.791 5.112 4.320 0.003 0.000 0.247 463 K C -1.039 175.424 176.600 -0.227 0.000 0.953 463 K CA -0.668 55.654 56.287 0.059 0.000 0.837 463 K CB 2.042 34.531 32.500 -0.019 0.000 1.131 463 K HN 0.728 nan 8.250 nan 0.000 0.431 464 F N -1.972 117.762 119.950 -0.360 0.000 2.591 464 F HA 0.632 5.160 4.527 0.003 0.000 0.309 464 F C -0.251 175.378 175.800 -0.285 0.000 1.098 464 F CA -1.170 56.519 58.000 -0.517 0.000 0.937 464 F CB 1.064 39.662 39.000 -0.669 0.000 1.250 464 F HN 0.539 nan 8.300 nan 0.000 0.447 465 G N 1.096 109.847 108.800 -0.081 0.000 2.451 465 G HA2 0.594 4.556 3.960 0.003 0.000 0.303 465 G HA3 0.594 4.556 3.960 0.003 0.000 0.303 465 G C -1.733 173.082 174.900 -0.141 0.000 1.166 465 G CA -0.988 44.018 45.100 -0.158 0.000 0.884 465 G HN 0.733 nan 8.290 nan 0.000 0.514 466 V N 0.351 120.103 119.914 -0.271 0.000 2.577 466 V HA 0.816 4.937 4.120 0.003 0.000 0.303 466 V C 0.516 176.217 176.094 -0.654 0.000 1.042 466 V CA -0.133 61.974 62.300 -0.321 0.000 0.872 466 V CB 1.611 33.365 31.823 -0.115 0.000 0.998 466 V HN 1.153 nan 8.190 nan 0.000 0.423 467 G N 3.750 112.165 108.800 -0.642 0.000 2.658 467 G HA2 0.851 4.812 3.960 0.003 0.000 0.292 467 G HA3 0.851 4.812 3.960 0.003 0.000 0.292 467 G C -1.564 173.395 174.900 0.098 0.000 1.320 467 G CA -0.664 44.166 45.100 -0.449 0.000 0.933 467 G HN 0.568 nan 8.290 nan 0.000 0.476 468 I N 0.476 121.278 120.570 0.388 0.000 2.466 468 I HA 0.241 4.412 4.170 0.003 0.000 0.289 468 I C 1.238 177.649 176.117 0.490 0.000 1.026 468 I CA -0.582 60.983 61.300 0.442 0.000 1.078 468 I CB 1.589 39.841 38.000 0.421 0.000 1.249 468 I HN 0.879 nan 8.210 nan 0.000 0.429 469 C N 5.405 124.999 119.300 0.490 0.000 5.661 469 C HA -0.413 4.048 4.460 0.003 0.000 0.319 469 C C 2.288 177.622 174.990 0.572 0.000 2.377 469 C CA 2.217 61.570 59.018 0.558 0.000 2.176 469 C CB -1.424 26.627 27.740 0.518 0.000 3.152 469 C HN 0.877 nan 8.230 nan 0.000 0.262 470 Y N 2.391 122.909 120.300 0.364 0.000 2.384 470 Y HA -0.062 4.490 4.550 0.003 0.000 0.289 470 Y C 2.154 178.309 175.900 0.425 0.000 1.152 470 Y CA 2.366 60.665 58.100 0.331 0.000 1.258 470 Y CB -0.585 38.037 38.460 0.270 0.000 0.979 470 Y HN 0.577 nan 8.280 nan 0.000 0.549 471 D N -0.005 120.691 120.400 0.492 0.000 2.218 471 D HA -0.208 4.433 4.640 0.003 0.000 0.204 471 D C 2.145 178.688 176.300 0.405 0.000 0.976 471 D CA 1.684 55.977 54.000 0.488 0.000 0.853 471 D CB -0.426 40.703 40.800 0.548 0.000 0.939 471 D HN 0.637 nan 8.370 nan 0.000 0.481 472 M N -1.115 118.607 119.600 0.203 0.000 2.630 472 M HA 0.089 4.571 4.480 0.003 0.000 0.254 472 M C 1.600 177.802 176.300 -0.162 0.000 1.092 472 M CA 0.936 56.103 55.300 -0.222 0.000 1.087 472 M CB -0.013 32.056 32.600 -0.885 0.000 1.453 472 M HN -0.260 nan 8.290 nan 0.000 0.509 473 R N 0.102 120.521 120.500 -0.135 0.000 2.320 473 R HA 0.221 4.562 4.340 0.003 0.000 0.211 473 R C -0.945 174.898 176.300 -0.761 0.000 0.931 473 R CA 0.238 56.070 56.100 -0.446 0.000 1.071 473 R CB 0.291 30.211 30.300 -0.632 0.000 1.025 473 R HN 0.275 nan 8.270 nan 0.000 0.495 474 F N 0.276 120.048 119.950 -0.296 0.000 2.646 474 F HA 0.303 4.832 4.527 0.002 0.000 0.364 474 F C -1.494 174.228 175.800 -0.130 0.000 1.137 474 F CA -2.711 55.113 58.000 -0.293 0.000 1.085 474 F CB 1.952 40.596 39.000 -0.595 0.000 1.331 474 F HN -0.156 nan 8.300 nan 0.000 0.472 475 P HA -0.197 nan 4.420 nan 0.000 0.220 475 P C 0.924 178.261 177.300 0.062 0.000 1.144 475 P CA 1.386 64.492 63.100 0.011 0.000 0.800 475 P CB 0.542 32.218 31.700 -0.041 0.000 0.772 476 E N 0.053 120.307 120.200 0.090 0.000 2.049 476 E HA -0.170 4.181 4.350 0.003 0.000 0.198 476 E C 2.064 178.730 176.600 0.109 0.000 1.007 476 E CA 1.089 57.550 56.400 0.101 0.000 0.809 476 E CB -1.177 28.602 29.700 0.132 0.000 0.749 476 E HN 0.117 nan 8.360 nan 0.000 0.450 477 L N 0.305 121.619 121.223 0.151 0.000 2.043 477 L HA -0.242 4.099 4.340 0.003 0.000 0.212 477 L C 2.146 179.060 176.870 0.073 0.000 1.075 477 L CA 2.123 57.040 54.840 0.129 0.000 0.752 477 L CB -1.078 41.093 42.059 0.186 0.000 0.891 477 L HN 0.167 nan 8.230 nan 0.000 0.432 478 A N -1.332 121.549 122.820 0.102 0.000 1.854 478 A HA -0.175 4.147 4.320 0.003 0.000 0.214 478 A C 2.298 179.910 177.584 0.047 0.000 1.192 478 A CA 1.594 53.677 52.037 0.077 0.000 0.611 478 A CB -0.454 18.618 19.000 0.121 0.000 0.832 478 A HN 0.351 nan 8.150 nan 0.000 0.442 479 M N -1.060 118.571 119.600 0.051 0.000 2.106 479 M HA -0.191 4.291 4.480 0.003 0.000 0.259 479 M C 2.107 178.430 176.300 0.039 0.000 1.068 479 M CA 1.337 56.664 55.300 0.044 0.000 1.100 479 M CB -0.554 32.074 32.600 0.047 0.000 1.351 479 M HN 0.384 nan 8.290 nan 0.000 0.404 480 L N 0.038 121.284 121.223 0.039 0.000 1.943 480 L HA -0.187 4.155 4.340 0.003 0.000 0.215 480 L C 2.607 179.483 176.870 0.009 0.000 1.074 480 L CA 2.043 56.901 54.840 0.029 0.000 0.759 480 L CB -1.081 40.999 42.059 0.035 0.000 0.888 480 L HN 0.206 nan 8.230 nan 0.000 0.433 481 S N -0.613 115.081 115.700 -0.010 0.000 2.383 481 S HA -0.187 4.284 4.470 0.003 0.000 0.229 481 S C 2.027 176.613 174.600 -0.023 0.000 1.030 481 S CA 1.049 59.226 58.200 -0.038 0.000 1.002 481 S CB -0.525 62.626 63.200 -0.081 0.000 0.829 481 S HN 0.571 nan 8.310 nan 0.000 0.467 482 A N 1.891 124.709 122.820 -0.002 0.000 1.873 482 A HA -0.053 4.269 4.320 0.003 0.000 0.215 482 A C 2.133 179.735 177.584 0.030 0.000 1.186 482 A CA 1.138 53.185 52.037 0.017 0.000 0.616 482 A CB -0.407 18.610 19.000 0.029 0.000 0.823 482 A HN 0.411 nan 8.150 nan 0.000 0.442 483 R N -0.364 120.154 120.500 0.030 0.000 2.235 483 R HA 0.019 4.360 4.340 0.003 0.000 0.213 483 R C 1.728 178.045 176.300 0.029 0.000 1.059 483 R CA 0.996 57.116 56.100 0.034 0.000 0.997 483 R CB -0.110 30.213 30.300 0.038 0.000 0.884 483 R HN 0.447 nan 8.270 nan 0.000 0.462 484 K N -0.684 119.727 120.400 0.018 0.000 2.439 484 K HA 0.014 4.335 4.320 0.003 0.000 0.197 484 K C 0.944 177.558 176.600 0.023 0.000 1.041 484 K CA 0.926 57.220 56.287 0.013 0.000 0.970 484 K CB 0.537 33.034 32.500 -0.005 0.000 0.773 484 K HN 0.404 nan 8.250 nan 0.000 0.479 485 G N 0.181 109.003 108.800 0.035 0.000 2.273 485 G HA2 -0.151 3.810 3.960 0.003 0.000 0.162 485 G HA3 -0.151 3.810 3.960 0.003 0.000 0.162 485 G C 0.098 175.052 174.900 0.090 0.000 1.006 485 G CA -0.215 44.925 45.100 0.065 0.000 0.704 485 G HN 0.368 nan 8.290 nan 0.000 0.487 486 A N 0.427 123.266 122.820 0.032 0.000 2.531 486 A HA 0.539 4.861 4.320 0.003 0.000 0.236 486 A C 0.895 178.509 177.584 0.050 0.000 1.062 486 A CA 1.010 53.028 52.037 -0.031 0.000 0.760 486 A CB -0.189 18.750 19.000 -0.102 0.000 0.995 486 A HN 1.439 nan 8.150 nan 0.000 0.501 487 F N 0.037 120.081 119.950 0.157 0.000 2.721 487 F HA 0.656 5.184 4.527 0.003 0.000 0.301 487 F C 0.523 176.455 175.800 0.218 0.000 1.096 487 F CA -0.281 57.825 58.000 0.175 0.000 1.308 487 F CB -0.226 38.885 39.000 0.185 0.000 1.086 487 F HN 0.688 nan 8.300 nan 0.000 0.587 488 A N 0.895 123.595 122.820 -0.201 0.000 2.594 488 A HA 0.646 4.968 4.320 0.003 0.000 0.296 488 A C -1.403 176.127 177.584 -0.089 0.000 1.061 488 A CA -0.634 51.384 52.037 -0.032 0.000 0.689 488 A CB 1.171 20.184 19.000 0.020 0.000 1.280 488 A HN 0.106 nan 8.150 nan 0.000 0.406 489 M N 2.566 122.158 119.600 -0.014 0.000 2.114 489 M HA 0.477 4.959 4.480 0.003 0.000 0.332 489 M C -1.051 175.198 176.300 -0.085 0.000 1.014 489 M CA -0.425 54.822 55.300 -0.089 0.000 0.956 489 M CB 0.513 33.098 32.600 -0.025 0.000 1.551 489 M HN 0.620 nan 8.290 nan 0.000 0.427 490 I N 4.075 124.551 120.570 -0.158 0.000 2.359 490 I HA 0.273 4.445 4.170 0.003 0.000 0.294 490 I C -1.220 174.798 176.117 -0.165 0.000 0.987 490 I CA -0.593 60.657 61.300 -0.083 0.000 1.225 490 I CB 1.217 39.175 38.000 -0.070 0.000 1.366 490 I HN 0.518 nan 8.210 nan 0.000 0.466 491 Y N 6.370 126.662 120.300 -0.014 0.000 2.426 491 Y HA 0.343 4.895 4.550 0.003 0.000 0.325 491 Y C -2.404 173.537 175.900 0.069 0.000 0.989 491 Y CA -2.686 55.424 58.100 0.016 0.000 1.284 491 Y CB 1.224 39.664 38.460 -0.034 0.000 1.104 491 Y HN 0.349 nan 8.280 nan 0.000 0.481 492 P HA 0.209 nan 4.420 nan 0.000 0.275 492 P C -0.717 176.771 177.300 0.313 0.000 1.276 492 P CA 0.269 63.516 63.100 0.245 0.000 0.782 492 P CB 0.873 32.709 31.700 0.227 0.000 0.851 493 S N 1.852 117.766 115.700 0.356 0.000 2.661 493 S HA 0.864 5.336 4.470 0.003 0.000 0.285 493 S C -0.853 174.036 174.600 0.482 0.000 1.138 493 S CA -0.858 57.626 58.200 0.473 0.000 0.855 493 S CB 2.238 65.768 63.200 0.550 0.000 1.136 493 S HN 0.316 nan 8.310 nan 0.000 0.484 494 A N 1.272 124.408 122.820 0.527 0.000 2.984 494 A HA 0.622 4.944 4.320 0.003 0.000 0.320 494 A C -0.703 177.280 177.584 0.666 0.000 1.142 494 A CA -0.595 51.675 52.037 0.388 0.000 0.772 494 A CB -0.156 18.812 19.000 -0.053 0.000 1.195 494 A HN 0.625 nan 8.150 nan 0.000 0.459 495 F N 1.224 121.354 119.950 0.300 0.000 2.390 495 F HA 0.332 4.861 4.527 0.003 0.000 0.307 495 F C 1.231 177.112 175.800 0.136 0.000 1.227 495 F CA -0.058 58.101 58.000 0.265 0.000 1.179 495 F CB 1.083 40.191 39.000 0.181 0.000 1.280 495 F HN 0.746 nan 8.300 nan 0.000 0.548 496 N N -2.539 116.254 118.700 0.156 0.000 2.531 496 N HA 0.212 4.954 4.740 0.003 0.000 0.290 496 N C 0.153 175.657 175.510 -0.009 0.000 1.257 496 N CA -0.305 52.690 53.050 -0.092 0.000 0.863 496 N CB 0.477 38.718 38.487 -0.411 0.000 1.320 496 N HN 0.522 nan 8.380 nan 0.000 0.538 497 T N -3.225 111.338 114.554 0.015 0.000 2.996 497 T HA -0.097 4.255 4.350 0.003 0.000 0.271 497 T C 1.184 175.880 174.700 -0.006 0.000 1.126 497 T CA 1.010 63.161 62.100 0.085 0.000 1.103 497 T CB -0.549 68.377 68.868 0.097 0.000 0.870 497 T HN 0.288 nan 8.240 nan 0.000 0.528 498 V N 0.376 120.252 119.914 -0.063 0.000 2.627 498 V HA 0.053 4.175 4.120 0.003 0.000 0.239 498 V C 2.882 178.910 176.094 -0.111 0.000 1.077 498 V CA 1.364 63.617 62.300 -0.079 0.000 1.103 498 V CB -0.507 31.273 31.823 -0.072 0.000 0.802 498 V HN 0.479 nan 8.190 nan 0.000 0.482 499 T N 0.111 114.612 114.554 -0.088 0.000 2.942 499 T HA -0.024 4.327 4.350 0.003 0.000 0.265 499 T C 1.838 176.549 174.700 0.018 0.000 1.062 499 T CA 1.626 63.703 62.100 -0.038 0.000 1.139 499 T CB -0.350 68.485 68.868 -0.054 0.000 0.883 499 T HN 0.534 nan 8.240 nan 0.000 0.468 500 G N 1.739 110.428 108.800 -0.184 0.000 2.421 500 G HA2 -0.103 3.858 3.960 0.003 0.000 0.216 500 G HA3 -0.103 3.858 3.960 0.003 0.000 0.216 500 G C -0.648 173.608 174.900 -1.073 0.000 1.171 500 G CA 0.601 45.199 45.100 -0.838 0.000 0.775 500 G HN 0.434 nan 8.290 nan 0.000 0.543 501 P HA 0.032 nan 4.420 nan 0.000 0.223 501 P C 1.730 178.942 177.300 -0.146 0.000 1.151 501 P CA 0.385 63.313 63.100 -0.286 0.000 0.787 501 P CB 0.121 31.750 31.700 -0.119 0.000 0.788 502 L N -2.016 119.084 121.223 -0.205 0.000 2.121 502 L HA -0.023 4.318 4.340 0.003 0.000 0.200 502 L C 1.927 178.695 176.870 -0.170 0.000 1.077 502 L CA 2.044 56.721 54.840 -0.271 0.000 0.766 502 L CB -0.934 40.809 42.059 -0.526 0.000 0.931 502 L HN 0.054 nan 8.230 nan 0.000 0.452 503 H N -3.910 115.220 119.070 0.101 0.000 2.885 503 H HA -0.070 4.487 4.556 0.003 0.000 0.260 503 H C 1.491 176.873 175.328 0.090 0.000 0.985 503 H CA -0.010 56.111 56.048 0.121 0.000 1.210 503 H CB 0.055 29.922 29.762 0.174 0.000 1.466 503 H HN 0.325 nan 8.280 nan 0.000 0.493 504 W N 2.327 123.579 121.300 -0.079 0.000 2.301 504 W HA -0.294 4.368 4.660 0.003 0.000 0.325 504 W C 1.129 177.503 176.519 -0.243 0.000 1.250 504 W CA 2.277 59.413 57.345 -0.348 0.000 1.261 504 W CB -0.528 28.687 29.460 -0.408 0.000 1.157 504 W HN 0.352 nan 8.180 nan 0.000 0.473 505 H N -0.266 118.915 119.070 0.185 0.000 2.353 505 H HA -0.185 4.372 4.556 0.002 0.000 0.300 505 H C 1.969 177.276 175.328 -0.036 0.000 1.090 505 H CA 2.183 58.275 56.048 0.074 0.000 1.327 505 H CB -0.821 29.019 29.762 0.130 0.000 1.383 505 H HN 0.085 nan 8.280 nan 0.000 0.508 506 L N 0.450 121.739 121.223 0.110 0.000 1.989 506 L HA -0.159 4.183 4.340 0.003 0.000 0.211 506 L C 1.903 178.736 176.870 -0.062 0.000 1.071 506 L CA 1.544 56.405 54.840 0.035 0.000 0.749 506 L CB -0.759 41.343 42.059 0.072 0.000 0.890 506 L HN 0.259 nan 8.230 nan 0.000 0.431 507 L N -0.830 120.318 121.223 -0.124 0.000 2.017 507 L HA -0.196 4.146 4.340 0.003 0.000 0.208 507 L C 2.698 179.404 176.870 -0.273 0.000 1.073 507 L CA 1.294 56.004 54.840 -0.217 0.000 0.745 507 L CB -1.139 40.752 42.059 -0.279 0.000 0.894 507 L HN 0.372 nan 8.230 nan 0.000 0.432 508 A N 0.589 123.184 122.820 -0.374 0.000 1.869 508 A HA -0.273 4.049 4.320 0.003 0.000 0.218 508 A C 2.386 179.869 177.584 -0.168 0.000 1.203 508 A CA 2.196 54.024 52.037 -0.347 0.000 0.638 508 A CB -0.672 18.070 19.000 -0.429 0.000 0.831 508 A HN 0.384 nan 8.150 nan 0.000 0.450 509 R N -0.780 119.654 120.500 -0.110 0.000 2.148 509 R HA -0.045 4.297 4.340 0.003 0.000 0.227 509 R C 2.541 178.808 176.300 -0.056 0.000 1.103 509 R CA 1.176 57.245 56.100 -0.052 0.000 0.983 509 R CB -0.336 29.956 30.300 -0.013 0.000 0.874 509 R HN 0.586 nan 8.270 nan 0.000 0.451 510 S N 0.608 116.263 115.700 -0.075 0.000 2.371 510 S HA -0.048 4.423 4.470 0.003 0.000 0.224 510 S C 1.906 176.470 174.600 -0.059 0.000 1.029 510 S CA 0.641 58.801 58.200 -0.068 0.000 0.978 510 S CB 0.111 63.261 63.200 -0.084 0.000 0.833 510 S HN 0.165 nan 8.310 nan 0.000 0.466 511 R N 1.051 121.510 120.500 -0.069 0.000 2.189 511 R HA 0.156 4.498 4.340 0.003 0.000 0.223 511 R C 2.296 178.596 176.300 0.000 0.000 1.092 511 R CA 1.092 57.176 56.100 -0.026 0.000 0.989 511 R CB -1.076 29.218 30.300 -0.011 0.000 0.876 511 R HN 0.550 nan 8.270 nan 0.000 0.457 512 A N 0.186 122.997 122.820 -0.015 0.000 1.935 512 A HA 0.003 4.324 4.320 0.003 0.000 0.214 512 A C 2.272 179.842 177.584 -0.023 0.000 1.178 512 A CA 0.660 52.691 52.037 -0.011 0.000 0.640 512 A CB -0.054 18.936 19.000 -0.016 0.000 0.825 512 A HN 0.073 nan 8.150 nan 0.000 0.447 513 V N 0.130 120.026 119.914 -0.030 0.000 2.649 513 V HA -0.114 4.008 4.120 0.003 0.000 0.248 513 V C 1.903 177.985 176.094 -0.020 0.000 1.054 513 V CA 1.944 64.223 62.300 -0.034 0.000 1.073 513 V CB -0.480 31.316 31.823 -0.046 0.000 0.699 513 V HN 0.414 nan 8.190 nan 0.000 0.463 514 D N 0.712 121.102 120.400 -0.016 0.000 2.149 514 D HA -0.075 4.567 4.640 0.003 0.000 0.201 514 D C 1.698 178.004 176.300 0.010 0.000 0.972 514 D CA 1.181 55.177 54.000 -0.007 0.000 0.835 514 D CB -0.156 40.636 40.800 -0.014 0.000 0.966 514 D HN 0.490 nan 8.370 nan 0.000 0.476 515 N N -0.035 118.673 118.700 0.013 0.000 2.236 515 N HA 0.084 4.825 4.740 0.003 0.000 0.196 515 N C -0.514 175.012 175.510 0.027 0.000 1.114 515 N CA -0.037 53.029 53.050 0.027 0.000 0.859 515 N CB 0.304 38.811 38.487 0.033 0.000 0.982 515 N HN -0.012 nan 8.380 nan 0.000 0.493 516 Q N -0.437 119.372 119.800 0.014 0.000 2.439 516 Q HA -0.157 4.184 4.340 0.003 0.000 0.325 516 Q C -0.730 175.273 176.000 0.006 0.000 1.372 516 Q CA 0.340 56.150 55.803 0.011 0.000 0.909 516 Q CB -2.022 26.737 28.738 0.036 0.000 1.167 516 Q HN 0.371 nan 8.270 nan 0.000 0.418 517 V N -4.726 115.186 119.914 -0.004 0.000 3.156 517 V HA 0.660 4.781 4.120 0.003 0.000 0.311 517 V C -0.415 175.668 176.094 -0.018 0.000 1.208 517 V CA -1.295 61.023 62.300 0.030 0.000 1.063 517 V CB 1.346 33.215 31.823 0.078 0.000 1.098 517 V HN 0.171 nan 8.190 nan 0.000 0.452 518 Y N -0.163 120.206 120.300 0.115 0.000 2.301 518 Y HA 0.692 5.244 4.550 0.003 0.000 0.325 518 Y C 0.195 176.129 175.900 0.057 0.000 1.203 518 Y CA -0.088 58.070 58.100 0.096 0.000 1.255 518 Y CB 1.821 40.360 38.460 0.131 0.000 1.232 518 Y HN 0.484 nan 8.280 nan 0.000 0.501 519 V N 5.172 125.215 119.914 0.215 0.000 2.531 519 V HA 0.406 4.527 4.120 0.003 0.000 0.301 519 V C -0.517 175.634 176.094 0.095 0.000 1.034 519 V CA -0.949 61.430 62.300 0.131 0.000 0.865 519 V CB 1.611 33.476 31.823 0.070 0.000 0.995 519 V HN 0.717 nan 8.190 nan 0.000 0.424 520 M N 6.057 125.702 119.600 0.074 0.000 2.243 520 M HA 0.625 5.107 4.480 0.003 0.000 0.324 520 M C -1.285 175.033 176.300 0.029 0.000 1.031 520 M CA -0.354 54.965 55.300 0.031 0.000 0.949 520 M CB 2.077 34.676 32.600 -0.001 0.000 1.615 520 M HN 0.356 nan 8.290 nan 0.000 0.430 521 L N 2.642 123.849 121.223 -0.026 0.000 2.349 521 L HA 0.522 4.864 4.340 0.003 0.000 0.278 521 L C -0.997 175.951 176.870 0.130 0.000 0.996 521 L CA -0.696 54.110 54.840 -0.057 0.000 0.825 521 L CB 1.996 43.745 42.059 -0.516 0.000 1.243 521 L HN 0.785 nan 8.230 nan 0.000 0.412 522 C N 3.013 122.419 119.300 0.176 0.000 2.258 522 C HA 0.568 5.029 4.460 0.003 0.000 0.321 522 C C 0.591 175.725 174.990 0.239 0.000 1.168 522 C CA -0.304 58.814 59.018 0.166 0.000 1.531 522 C CB 0.509 28.299 27.740 0.084 0.000 2.095 522 C HN 0.862 nan 8.230 nan 0.000 0.449 523 S N 6.329 122.179 115.700 0.250 0.000 2.654 523 S HA 0.761 5.233 4.470 0.003 0.000 0.283 523 S C -2.664 171.957 174.600 0.035 0.000 1.180 523 S CA -1.012 57.291 58.200 0.171 0.000 1.021 523 S CB 1.350 64.559 63.200 0.016 0.000 1.018 523 S HN 0.664 nan 8.310 nan 0.000 0.532 524 P HA 0.335 nan 4.420 nan 0.000 0.276 524 P C -1.353 175.907 177.300 -0.067 0.000 1.261 524 P CA -0.453 62.626 63.100 -0.036 0.000 0.800 524 P CB 0.380 32.055 31.700 -0.041 0.000 1.066 525 A N 1.321 124.086 122.820 -0.091 0.000 2.388 525 A HA 0.232 4.553 4.320 0.003 0.000 0.257 525 A C 0.359 177.900 177.584 -0.073 0.000 1.095 525 A CA -0.350 51.623 52.037 -0.107 0.000 0.791 525 A CB -0.280 18.644 19.000 -0.127 0.000 1.029 525 A HN 0.525 nan 8.150 nan 0.000 0.489 526 R N 1.637 122.083 120.500 -0.090 0.000 2.446 526 R HA 0.014 4.356 4.340 0.003 0.000 0.314 526 R C -0.618 175.641 176.300 -0.067 0.000 1.003 526 R CA 0.263 56.323 56.100 -0.065 0.000 1.018 526 R CB -0.131 30.113 30.300 -0.094 0.000 0.945 526 R HN 0.733 nan 8.270 nan 0.000 0.419 527 N N 4.715 123.397 118.700 -0.031 0.000 2.558 527 N HA 0.097 4.839 4.740 0.003 0.000 0.242 527 N C -0.015 175.447 175.510 -0.080 0.000 0.979 527 N CA -0.516 52.512 53.050 -0.035 0.000 0.931 527 N CB 0.947 39.443 38.487 0.015 0.000 1.122 527 N HN 0.539 nan 8.380 nan 0.000 0.508 528 L N 2.158 123.255 121.223 -0.210 0.000 2.622 528 L HA 0.129 4.471 4.340 0.003 0.000 0.233 528 L C 1.536 178.315 176.870 -0.151 0.000 1.156 528 L CA 1.008 55.586 54.840 -0.437 0.000 0.866 528 L CB -0.571 41.267 42.059 -0.369 0.000 0.980 528 L HN 0.664 nan 8.230 nan 0.000 0.448 529 Q N -1.315 118.465 119.800 -0.032 0.000 2.360 529 Q HA 0.143 4.485 4.340 0.003 0.000 0.202 529 Q C 0.753 176.804 176.000 0.086 0.000 0.915 529 Q CA -0.012 55.809 55.803 0.029 0.000 0.943 529 Q CB 0.263 29.008 28.738 0.012 0.000 1.064 529 Q HN 0.515 nan 8.270 nan 0.000 0.511 530 S N -2.225 113.562 115.700 0.145 0.000 2.739 530 S HA 0.403 4.874 4.470 0.003 0.000 0.306 530 S C 1.172 175.902 174.600 0.216 0.000 1.115 530 S CA -0.111 58.188 58.200 0.166 0.000 0.985 530 S CB 1.365 64.663 63.200 0.163 0.000 1.133 530 S HN 0.147 nan 8.310 nan 0.000 0.541 531 S N -0.445 115.342 115.700 0.145 0.000 2.382 531 S HA -0.087 4.385 4.470 0.003 0.000 0.228 531 S C 0.316 174.954 174.600 0.063 0.000 1.027 531 S CA 0.564 58.812 58.200 0.079 0.000 0.991 531 S CB -0.810 62.435 63.200 0.076 0.000 0.823 531 S HN 0.742 nan 8.310 nan 0.000 0.469 532 Y N 2.565 122.909 120.300 0.074 0.000 2.335 532 Y HA 0.388 4.939 4.550 0.002 0.000 0.339 532 Y C -0.067 175.975 175.900 0.237 0.000 0.987 532 Y CA -1.101 57.067 58.100 0.113 0.000 1.140 532 Y CB 0.710 39.333 38.460 0.272 0.000 1.173 532 Y HN 0.246 nan 8.280 nan 0.000 0.486 533 H N 5.141 124.064 119.070 -0.245 0.000 2.741 533 H HA 0.490 5.047 4.556 0.003 0.000 0.261 533 H C 0.178 175.389 175.328 -0.195 0.000 1.365 533 H CA -0.891 55.066 56.048 -0.151 0.000 1.266 533 H CB 0.395 30.083 29.762 -0.122 0.000 1.485 533 H HN 0.841 nan 8.280 nan 0.000 0.529 534 A N 1.872 124.744 122.820 0.086 0.000 2.555 534 A HA -0.178 4.143 4.320 0.003 0.000 0.233 534 A C 0.749 178.369 177.584 0.060 0.000 1.060 534 A CA 0.074 52.178 52.037 0.111 0.000 0.759 534 A CB 0.097 19.166 19.000 0.115 0.000 0.995 534 A HN 0.826 nan 8.150 nan 0.000 0.506 535 Y N 2.082 122.315 120.300 -0.112 0.000 2.286 535 Y HA 0.292 4.844 4.550 0.002 0.000 0.293 535 Y C 1.585 177.384 175.900 -0.168 0.000 1.124 535 Y CA 1.644 59.642 58.100 -0.171 0.000 1.178 535 Y CB -0.439 37.831 38.460 -0.317 0.000 1.010 535 Y HN 1.453 nan 8.280 nan 0.000 0.536 536 G N -0.398 108.216 108.800 -0.310 0.000 2.498 536 G HA2 -0.325 3.636 3.960 0.003 0.000 0.251 536 G HA3 -0.325 3.636 3.960 0.003 0.000 0.251 536 G C -0.098 174.518 174.900 -0.473 0.000 1.170 536 G CA 0.031 44.915 45.100 -0.361 0.000 0.944 536 G HN 0.670 nan 8.290 nan 0.000 0.567 537 H N -0.164 118.633 119.070 -0.456 0.000 2.713 537 H HA -0.146 4.411 4.556 0.002 0.000 0.311 537 H C 0.885 176.262 175.328 0.081 0.000 1.175 537 H CA 0.920 56.801 56.048 -0.278 0.000 1.143 537 H CB -1.881 27.572 29.762 -0.515 0.000 1.434 537 H HN 0.788 nan 8.280 nan 0.000 0.418 538 S N 0.650 116.426 115.700 0.126 0.000 2.552 538 S HA 0.325 4.796 4.470 0.003 0.000 0.289 538 S C 1.258 175.974 174.600 0.194 0.000 1.304 538 S CA 0.380 58.726 58.200 0.244 0.000 1.063 538 S CB 0.883 64.136 63.200 0.088 0.000 0.848 538 S HN 0.479 nan 8.310 nan 0.000 0.499 539 I N -0.957 119.722 120.570 0.181 0.000 3.191 539 I HA 0.848 5.020 4.170 0.003 0.000 0.313 539 I C -1.421 174.726 176.117 0.050 0.000 1.193 539 I CA -1.243 60.122 61.300 0.108 0.000 0.968 539 I CB 2.184 40.254 38.000 0.117 0.000 1.262 539 I HN 0.274 nan 8.210 nan 0.000 0.456 540 V N 3.303 123.256 119.914 0.065 0.000 2.524 540 V HA 0.506 4.628 4.120 0.003 0.000 0.297 540 V C -0.331 175.836 176.094 0.122 0.000 1.035 540 V CA -0.523 61.826 62.300 0.081 0.000 0.867 540 V CB 1.804 33.664 31.823 0.062 0.000 1.004 540 V HN 0.682 nan 8.190 nan 0.000 0.426 541 V N 1.220 121.215 119.914 0.135 0.000 2.715 541 V HA 0.858 4.979 4.120 0.003 0.000 0.310 541 V C -0.339 175.865 176.094 0.184 0.000 1.054 541 V CA -0.729 61.647 62.300 0.128 0.000 0.928 541 V CB 1.965 33.821 31.823 0.055 0.000 1.007 541 V HN 0.850 nan 8.190 nan 0.000 0.437 542 D N 2.897 123.375 120.400 0.129 0.000 2.423 542 D HA 0.433 5.075 4.640 0.003 0.000 0.255 542 D C -2.072 174.110 176.300 -0.198 0.000 1.174 542 D CA -2.317 51.635 54.000 -0.080 0.000 1.008 542 D CB 0.641 41.492 40.800 0.085 0.000 1.101 542 D HN 0.298 nan 8.370 nan 0.000 0.516 543 P HA -0.152 nan 4.420 nan 0.000 0.219 543 P C 0.868 178.154 177.300 -0.023 0.000 1.144 543 P CA 1.729 64.739 63.100 -0.150 0.000 0.806 543 P CB -0.034 31.596 31.700 -0.116 0.000 0.771 544 R N -2.363 118.124 120.500 -0.022 0.000 2.362 544 R HA 0.381 4.722 4.340 0.003 0.000 0.227 544 R C 1.241 177.462 176.300 -0.133 0.000 0.905 544 R CA 0.780 56.771 56.100 -0.182 0.000 1.067 544 R CB -0.431 29.509 30.300 -0.601 0.000 1.078 544 R HN 0.090 nan 8.270 nan 0.000 0.516 545 G N 1.168 109.928 108.800 -0.066 0.000 2.201 545 G HA2 -0.292 3.670 3.960 0.003 0.000 0.212 545 G HA3 -0.292 3.670 3.960 0.003 0.000 0.212 545 G C -0.196 174.700 174.900 -0.007 0.000 0.994 545 G CA -0.030 45.047 45.100 -0.039 0.000 0.644 545 G HN 0.324 nan 8.290 nan 0.000 0.508 546 K N 1.092 121.495 120.400 0.004 0.000 2.368 546 K HA 0.502 4.823 4.320 0.003 0.000 0.282 546 K C 0.260 176.907 176.600 0.078 0.000 1.035 546 K CA -0.558 55.754 56.287 0.042 0.000 0.973 546 K CB 0.146 32.682 32.500 0.059 0.000 0.957 546 K HN 0.232 nan 8.250 nan 0.000 0.474 547 I N 6.199 126.821 120.570 0.087 0.000 2.337 547 I HA -0.045 4.127 4.170 0.003 0.000 0.291 547 I C 1.303 177.487 176.117 0.111 0.000 1.046 547 I CA -0.338 61.028 61.300 0.110 0.000 1.324 547 I CB 1.268 39.349 38.000 0.135 0.000 1.409 547 I HN 0.583 nan 8.210 nan 0.000 0.494 548 V N 3.543 123.530 119.914 0.123 0.000 3.307 548 V HA 0.477 4.598 4.120 0.003 0.000 0.253 548 V C 0.702 176.853 176.094 0.096 0.000 1.149 548 V CA 0.429 62.798 62.300 0.116 0.000 1.112 548 V CB 0.084 31.994 31.823 0.144 0.000 0.777 548 V HN 0.666 nan 8.190 nan 0.000 0.464 549 A N 0.116 122.992 122.820 0.093 0.000 2.520 549 A HA 0.828 5.149 4.320 0.003 0.000 0.298 549 A C -0.827 176.807 177.584 0.083 0.000 1.051 549 A CA -0.326 51.756 52.037 0.076 0.000 0.690 549 A CB 1.856 20.888 19.000 0.053 0.000 1.281 549 A HN 0.496 nan 8.150 nan 0.000 0.402 550 E N 1.222 121.467 120.200 0.074 0.000 2.388 550 E HA 0.581 4.933 4.350 0.003 0.000 0.289 550 E C -0.662 175.955 176.600 0.028 0.000 0.944 550 E CA -0.487 55.968 56.400 0.091 0.000 0.792 550 E CB 1.693 31.495 29.700 0.169 0.000 1.239 550 E HN 1.280 nan 8.360 nan 0.000 0.412 551 A N 2.631 125.435 122.820 -0.027 0.000 2.246 551 A HA 0.838 5.159 4.320 0.003 0.000 0.291 551 A C 0.536 177.931 177.584 -0.315 0.000 1.103 551 A CA 0.245 52.204 52.037 -0.130 0.000 0.844 551 A CB 0.966 19.883 19.000 -0.138 0.000 1.136 551 A HN 0.688 nan 8.150 nan 0.000 0.500 552 G N -1.219 107.369 108.800 -0.354 0.000 2.882 552 G HA2 0.439 4.401 3.960 0.003 0.000 0.164 552 G HA3 0.439 4.401 3.960 0.003 0.000 0.164 552 G C 0.160 174.664 174.900 -0.660 0.000 1.429 552 G CA 0.238 45.010 45.100 -0.547 0.000 1.059 552 G HN 0.606 nan 8.290 nan 0.000 0.581 553 E N -0.221 119.714 120.200 -0.442 0.000 2.140 553 E HA 0.192 4.543 4.350 0.003 0.000 0.191 553 E C 1.758 178.229 176.600 -0.216 0.000 0.973 553 E CA 0.424 56.629 56.400 -0.326 0.000 0.829 553 E CB -0.387 29.190 29.700 -0.205 0.000 0.781 553 E HN 0.455 nan 8.360 nan 0.000 0.466 554 G N 0.807 109.505 108.800 -0.170 0.000 2.647 554 G HA2 -0.046 3.916 3.960 0.003 0.000 0.271 554 G HA3 -0.046 3.916 3.960 0.003 0.000 0.271 554 G C -0.475 174.355 174.900 -0.117 0.000 1.300 554 G CA -0.516 44.514 45.100 -0.117 0.000 0.997 554 G HN 0.121 nan 8.290 nan 0.000 0.533 555 E N 0.039 120.187 120.200 -0.087 0.000 2.223 555 E HA 0.374 4.726 4.350 0.003 0.000 0.282 555 E C 0.163 176.745 176.600 -0.029 0.000 1.046 555 E CA -0.141 56.194 56.400 -0.108 0.000 0.857 555 E CB 0.291 29.915 29.700 -0.126 0.000 1.055 555 E HN 0.631 nan 8.360 nan 0.000 0.409 556 E N 3.437 123.609 120.200 -0.046 0.000 2.432 556 E HA 0.391 4.743 4.350 0.003 0.000 0.279 556 E C -1.112 175.484 176.600 -0.007 0.000 1.099 556 E CA -0.828 55.595 56.400 0.038 0.000 0.859 556 E CB 0.689 30.388 29.700 -0.001 0.000 1.402 556 E HN 0.323 nan 8.360 nan 0.000 0.451 557 I N 1.746 122.310 120.570 -0.010 0.000 2.465 557 I HA 0.477 4.649 4.170 0.003 0.000 0.291 557 I C -0.163 175.728 176.117 -0.377 0.000 1.014 557 I CA -1.042 60.141 61.300 -0.195 0.000 1.093 557 I CB 1.400 39.295 38.000 -0.175 0.000 1.267 557 I HN 0.495 nan 8.210 nan 0.000 0.431 558 I N 2.467 122.742 120.570 -0.491 0.000 2.910 558 I HA 0.648 4.820 4.170 0.003 0.000 0.310 558 I C -1.508 174.200 176.117 -0.681 0.000 1.043 558 I CA -0.823 60.241 61.300 -0.393 0.000 1.053 558 I CB 1.973 39.891 38.000 -0.137 0.000 1.242 558 I HN 0.344 nan 8.210 nan 0.000 0.452 559 Y N 2.017 122.306 120.300 -0.019 0.000 2.524 559 Y HA 0.883 5.435 4.550 0.003 0.000 0.347 559 Y C 0.066 175.945 175.900 -0.034 0.000 1.005 559 Y CA -0.789 57.290 58.100 -0.035 0.000 1.025 559 Y CB 2.049 40.485 38.460 -0.040 0.000 1.275 559 Y HN 0.934 nan 8.280 nan 0.000 0.460 560 A N 0.992 123.866 122.820 0.091 0.000 2.567 560 A HA 0.801 5.122 4.320 0.003 0.000 0.289 560 A C -1.745 175.813 177.584 -0.043 0.000 1.177 560 A CA -0.851 51.196 52.037 0.017 0.000 0.694 560 A CB 2.249 21.237 19.000 -0.020 0.000 1.292 560 A HN 0.727 nan 8.150 nan 0.000 0.425 561 E N 0.590 120.738 120.200 -0.087 0.000 2.265 561 E HA 0.526 4.878 4.350 0.003 0.000 0.262 561 E C -1.665 174.790 176.600 -0.240 0.000 0.889 561 E CA -0.442 55.875 56.400 -0.138 0.000 0.789 561 E CB 1.046 30.698 29.700 -0.080 0.000 1.221 561 E HN 0.572 nan 8.360 nan 0.000 0.414 562 L N 3.978 124.966 121.223 -0.392 0.000 2.325 562 L HA 0.322 4.663 4.340 0.003 0.000 0.284 562 L C 0.143 176.857 176.870 -0.261 0.000 1.089 562 L CA -0.413 54.034 54.840 -0.654 0.000 0.836 562 L CB 0.329 41.956 42.059 -0.720 0.000 1.184 562 L HN 0.463 nan 8.230 nan 0.000 0.444 563 D N 6.114 126.499 120.400 -0.024 0.000 2.232 563 D HA 0.224 4.865 4.640 0.003 0.000 0.242 563 D C -1.603 174.740 176.300 0.073 0.000 1.093 563 D CA -2.057 51.954 54.000 0.018 0.000 0.845 563 D CB 2.333 43.152 40.800 0.031 0.000 1.124 563 D HN 0.223 nan 8.370 nan 0.000 0.467 564 P HA -0.057 nan 4.420 nan 0.000 0.223 564 P C 0.732 178.024 177.300 -0.014 0.000 1.151 564 P CA 0.776 63.880 63.100 0.007 0.000 0.787 564 P CB 0.649 32.334 31.700 -0.025 0.000 0.788 565 E N -0.275 119.900 120.200 -0.041 0.000 2.152 565 E HA -0.059 4.292 4.350 0.003 0.000 0.192 565 E C 2.059 178.551 176.600 -0.181 0.000 0.983 565 E CA 0.580 56.927 56.400 -0.088 0.000 0.818 565 E CB -0.287 29.364 29.700 -0.081 0.000 0.758 565 E HN 0.041 nan 8.360 nan 0.000 0.467 566 V N 1.380 121.190 119.914 -0.172 0.000 2.270 566 V HA -0.260 3.862 4.120 0.003 0.000 0.245 566 V C 2.211 178.081 176.094 -0.373 0.000 1.043 566 V CA 1.524 63.603 62.300 -0.369 0.000 1.014 566 V CB -0.345 31.406 31.823 -0.119 0.000 0.645 566 V HN 0.262 nan 8.190 nan 0.000 0.447 567 I N -0.232 120.262 120.570 -0.127 0.000 2.163 567 I HA -0.259 3.913 4.170 0.003 0.000 0.243 567 I C 2.612 178.701 176.117 -0.046 0.000 1.085 567 I CA 1.636 62.901 61.300 -0.059 0.000 1.347 567 I CB -0.355 37.671 38.000 0.043 0.000 1.044 567 I HN 0.311 nan 8.210 nan 0.000 0.408 568 E N 0.555 120.718 120.200 -0.062 0.000 2.015 568 E HA -0.208 4.143 4.350 0.003 0.000 0.191 568 E C 2.341 178.900 176.600 -0.068 0.000 0.991 568 E CA 1.619 57.994 56.400 -0.042 0.000 0.802 568 E CB -0.385 29.292 29.700 -0.037 0.000 0.759 568 E HN 0.251 nan 8.360 nan 0.000 0.447 569 S N -0.900 114.693 115.700 -0.178 0.000 2.392 569 S HA -0.185 4.287 4.470 0.003 0.000 0.232 569 S C 1.715 176.304 174.600 -0.019 0.000 1.041 569 S CA 1.438 59.520 58.200 -0.197 0.000 1.026 569 S CB -0.454 62.485 63.200 -0.435 0.000 0.845 569 S HN 0.386 nan 8.310 nan 0.000 0.465 570 F N 0.189 120.134 119.950 -0.009 0.000 2.743 570 F HA 0.277 4.806 4.527 0.003 0.000 0.297 570 F C 2.633 178.425 175.800 -0.012 0.000 1.131 570 F CA -0.313 57.677 58.000 -0.017 0.000 1.426 570 F CB 0.089 39.068 39.000 -0.036 0.000 1.116 570 F HN 0.050 nan 8.300 nan 0.000 0.583 571 R N 0.188 120.775 120.500 0.145 0.000 2.161 571 R HA -0.035 4.306 4.340 0.003 0.000 0.213 571 R C 2.001 178.345 176.300 0.073 0.000 1.055 571 R CA 0.505 56.659 56.100 0.090 0.000 0.996 571 R CB -0.111 30.224 30.300 0.060 0.000 0.901 571 R HN 0.327 nan 8.270 nan 0.000 0.456 572 Q N 0.500 120.344 119.800 0.072 0.000 2.020 572 Q HA -0.030 4.311 4.340 0.003 0.000 0.198 572 Q C 2.200 178.240 176.000 0.067 0.000 0.974 572 Q CA 1.528 57.364 55.803 0.056 0.000 0.829 572 Q CB -0.387 28.378 28.738 0.045 0.000 0.894 572 Q HN 0.224 nan 8.270 nan 0.000 0.433 573 A N 0.904 123.785 122.820 0.102 0.000 1.859 573 A HA -0.108 4.214 4.320 0.003 0.000 0.217 573 A C 1.333 178.951 177.584 0.057 0.000 1.198 573 A CA 1.547 53.639 52.037 0.091 0.000 0.629 573 A CB -0.378 18.704 19.000 0.137 0.000 0.830 573 A HN 0.192 nan 8.150 nan 0.000 0.446 574 V N 2.447 122.396 119.914 0.059 0.000 2.239 574 V HA 0.245 4.367 4.120 0.003 0.000 0.267 574 V C -2.450 173.668 176.094 0.040 0.000 1.056 574 V CA -1.783 60.538 62.300 0.035 0.000 0.830 574 V CB 0.706 32.539 31.823 0.016 0.000 1.090 574 V HN 0.362 nan 8.190 nan 0.000 0.459 575 P HA 0.021 nan 4.420 nan 0.000 0.265 575 P C 0.866 178.186 177.300 0.034 0.000 1.187 575 P CA 0.144 63.264 63.100 0.034 0.000 0.766 575 P CB 1.089 32.805 31.700 0.026 0.000 0.820 576 L N -0.189 121.055 121.223 0.035 0.000 2.558 576 L HA 0.183 4.524 4.340 0.003 0.000 0.225 576 L C 0.586 177.475 176.870 0.033 0.000 1.128 576 L CA 0.042 54.905 54.840 0.038 0.000 0.868 576 L CB -1.282 40.802 42.059 0.041 0.000 1.006 576 L HN 0.090 nan 8.230 nan 0.000 0.454 577 T N 2.700 117.267 114.554 0.022 0.000 2.800 577 T HA 0.133 4.485 4.350 0.003 0.000 0.266 577 T C 0.149 174.850 174.700 0.002 0.000 0.939 577 T CA 0.364 62.468 62.100 0.007 0.000 1.199 577 T CB -0.362 68.508 68.868 0.002 0.000 0.899 577 T HN 0.351 nan 8.240 nan 0.000 0.555 578 K N 2.436 122.832 120.400 -0.007 0.000 2.118 578 K HA 0.316 4.638 4.320 0.003 0.000 0.254 578 K C 0.330 176.836 176.600 -0.156 0.000 0.961 578 K CA -0.822 55.451 56.287 -0.023 0.000 0.876 578 K CB 1.335 33.871 32.500 0.060 0.000 1.077 578 K HN 0.412 nan 8.250 nan 0.000 0.440 579 Q N 2.363 122.004 119.800 -0.266 0.000 2.678 579 Q HA 0.038 4.379 4.340 0.003 0.000 0.222 579 Q C 0.368 175.856 176.000 -0.853 0.000 1.281 579 Q CA -0.140 55.433 55.803 -0.383 0.000 0.994 579 Q CB 0.279 28.862 28.738 -0.257 0.000 1.452 579 Q HN 0.376 nan 8.270 nan 0.000 0.570 580 R N 1.256 121.392 120.500 -0.608 0.000 2.417 580 R HA -0.124 4.218 4.340 0.003 0.000 0.220 580 R C 0.463 176.455 176.300 -0.512 0.000 1.128 580 R CA 0.604 56.343 56.100 -0.602 0.000 1.048 580 R CB -0.242 29.932 30.300 -0.210 0.000 0.835 580 R HN 0.237 nan 8.270 nan 0.000 0.483 581 R N 1.173 121.381 120.500 -0.487 0.000 4.576 581 R HA 0.132 4.473 4.340 0.003 0.000 0.185 581 R C -1.006 175.245 176.300 -0.083 0.000 1.837 581 R CA -0.035 55.938 56.100 -0.212 0.000 1.520 581 R CB -1.111 29.107 30.300 -0.137 0.000 1.403 581 R HN 0.273 nan 8.270 nan 0.000 0.831 582 F N 0.000 119.953 119.950 0.006 0.000 2.286 582 F HA 0.000 4.529 4.527 0.003 0.000 0.279 582 F CA 0.000 58.003 58.000 0.005 0.000 1.383 582 F CB 0.000 39.002 39.000 0.004 0.000 1.145 582 F HN 0.000 nan 8.300 nan 0.000 0.574