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 1xlt_1_C DATA FIRST_RESID 291 DATA SEQUENCE RHMAGSAEDA AFIMKNASKV IIVPGYGMAV AQAQHALREM ADVLKKEGVE DATA SEQUENCE VSYAIHPVAG RMPGHMNVLL AEANVPYDEV FELEEINSSF QTADVAFVIG DATA SEQUENCE ANDVTNPAAK TDPSSPIYGM PILDVEKAGT VLFIKRSMAS GYAGVENELF DATA SEQUENCE FRNNTMMLFG DAKKMTEQIV QAMN 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 291 R HA 0.000 nan 4.340 nan 0.000 0.208 291 R C 0.000 176.377 176.300 0.128 0.000 0.893 291 R CA 0.000 56.045 56.100 -0.091 0.000 0.921 291 R CB 0.000 30.190 30.300 -0.184 0.000 0.687 292 H N 1.250 120.517 119.070 0.328 0.000 2.502 292 H HA 0.585 5.141 4.556 -0.000 0.000 0.338 292 H C -0.304 175.142 175.328 0.197 0.000 1.155 292 H CA -0.651 55.607 56.048 0.350 0.000 1.237 292 H CB 1.518 31.501 29.762 0.368 0.000 1.534 292 H HN 0.054 nan 8.280 nan 0.000 0.523 293 M N 1.836 121.652 119.600 0.360 0.000 2.216 293 M HA 0.435 4.915 4.480 -0.000 0.000 0.356 293 M C -0.247 176.210 176.300 0.261 0.000 1.205 293 M CA -0.412 55.039 55.300 0.253 0.000 1.122 293 M CB 1.561 34.254 32.600 0.154 0.000 1.571 293 M HN 0.764 nan 8.290 nan 0.000 0.464 294 A N 2.182 125.152 122.820 0.250 0.000 2.401 294 A HA 0.941 5.261 4.320 -0.000 0.000 0.310 294 A C -0.327 177.329 177.584 0.120 0.000 1.075 294 A CA -0.498 51.654 52.037 0.190 0.000 0.746 294 A CB 1.601 20.823 19.000 0.371 0.000 1.277 294 A HN 0.900 nan 8.150 nan 0.000 0.425 295 G N -0.268 108.569 108.800 0.061 0.000 3.140 295 G HA2 0.722 4.682 3.960 -0.000 0.000 0.271 295 G HA3 0.722 4.682 3.960 -0.000 0.000 0.271 295 G C -0.351 174.588 174.900 0.064 0.000 1.370 295 G CA 0.126 45.265 45.100 0.064 0.000 1.014 295 G HN 1.667 nan 8.290 nan 0.000 0.541 296 S N -1.999 113.741 115.700 0.066 0.000 2.634 296 S HA 0.627 5.097 4.470 -0.000 0.000 0.296 296 S C 1.258 175.887 174.600 0.047 0.000 1.104 296 S CA 0.361 58.596 58.200 0.060 0.000 0.920 296 S CB 1.581 64.820 63.200 0.065 0.000 1.111 296 S HN 1.647 nan 8.310 nan 0.000 0.493 297 A N 0.579 123.419 122.820 0.034 0.000 2.084 297 A HA -0.099 4.221 4.320 -0.000 0.000 0.221 297 A C 1.708 179.285 177.584 -0.012 0.000 1.161 297 A CA 1.964 54.012 52.037 0.018 0.000 0.653 297 A CB -1.002 18.004 19.000 0.010 0.000 0.802 297 A HN 0.832 nan 8.150 nan 0.000 0.457 298 E N 0.323 120.521 120.200 -0.004 0.000 2.158 298 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 298 E C 1.401 178.016 176.600 0.025 0.000 0.982 298 E CA 1.083 57.454 56.400 -0.048 0.000 0.823 298 E CB -0.207 29.505 29.700 0.020 0.000 0.766 298 E HN 0.587 nan 8.360 nan 0.000 0.468 299 D N 0.040 120.507 120.400 0.111 0.000 2.149 299 D HA -0.018 4.622 4.640 -0.000 0.000 0.201 299 D C 1.735 178.121 176.300 0.142 0.000 0.972 299 D CA 1.210 55.320 54.000 0.183 0.000 0.835 299 D CB -0.007 40.873 40.800 0.132 0.000 0.966 299 D HN 0.178 nan 8.370 nan 0.000 0.476 300 A N 1.336 124.203 122.820 0.079 0.000 1.897 300 A HA 0.033 4.353 4.320 -0.000 0.000 0.215 300 A C 2.336 179.935 177.584 0.026 0.000 1.181 300 A CA 1.788 53.870 52.037 0.075 0.000 0.620 300 A CB -0.597 18.464 19.000 0.102 0.000 0.821 300 A HN 0.205 nan 8.150 nan 0.000 0.443 301 A N -0.515 122.275 122.820 -0.050 0.000 1.859 301 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 301 A C 1.937 179.464 177.584 -0.096 0.000 1.198 301 A CA 1.861 53.810 52.037 -0.146 0.000 0.629 301 A CB -0.913 17.910 19.000 -0.296 0.000 0.830 301 A HN 0.441 nan 8.150 nan 0.000 0.446 302 F N -0.016 119.932 119.950 -0.003 0.000 2.069 302 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 302 F C 2.282 178.079 175.800 -0.005 0.000 1.113 302 F CA 1.371 59.369 58.000 -0.003 0.000 1.214 302 F CB -0.822 38.181 39.000 0.004 0.000 0.978 302 F HN 0.124 nan 8.300 nan 0.000 0.474 303 I N -0.663 120.033 120.570 0.210 0.000 2.185 303 I HA -0.382 3.788 4.170 -0.000 0.000 0.246 303 I C 2.332 178.487 176.117 0.064 0.000 1.088 303 I CA 1.706 63.075 61.300 0.114 0.000 1.347 303 I CB -0.479 37.578 38.000 0.094 0.000 1.041 303 I HN 0.195 nan 8.210 nan 0.000 0.415 304 M N -0.609 119.010 119.600 0.031 0.000 2.501 304 M HA -0.054 4.426 4.480 -0.000 0.000 0.261 304 M C 2.167 178.449 176.300 -0.030 0.000 1.129 304 M CA 0.739 56.024 55.300 -0.026 0.000 1.126 304 M CB -0.027 32.513 32.600 -0.100 0.000 1.359 304 M HN 0.036 nan 8.290 nan 0.000 0.471 305 K N 0.507 120.903 120.400 -0.007 0.000 2.365 305 K HA -0.044 4.276 4.320 -0.000 0.000 0.199 305 K C 0.933 177.547 176.600 0.022 0.000 1.045 305 K CA 0.843 57.126 56.287 -0.007 0.000 0.962 305 K CB 0.228 32.725 32.500 -0.005 0.000 0.759 305 K HN 0.290 nan 8.250 nan 0.000 0.469 306 N N 0.066 118.793 118.700 0.044 0.000 2.205 306 N HA 0.082 4.822 4.740 -0.000 0.000 0.201 306 N C -0.201 175.320 175.510 0.020 0.000 1.128 306 N CA 0.082 53.157 53.050 0.041 0.000 0.867 306 N CB 0.961 39.485 38.487 0.062 0.000 0.996 306 N HN 0.109 nan 8.380 nan 0.000 0.503 307 A N 0.079 122.904 122.820 0.008 0.000 2.280 307 A HA 0.514 4.833 4.320 -0.000 0.000 0.268 307 A C 1.072 178.650 177.584 -0.010 0.000 1.111 307 A CA -0.084 51.953 52.037 -0.001 0.000 0.814 307 A CB 0.609 19.604 19.000 -0.008 0.000 1.093 307 A HN 0.113 nan 8.150 nan 0.000 0.498 308 S N -0.846 114.846 115.700 -0.013 0.000 2.783 308 S HA 0.180 4.650 4.470 -0.000 0.000 0.205 308 S C 0.785 175.368 174.600 -0.029 0.000 0.910 308 S CA 0.418 58.608 58.200 -0.018 0.000 0.861 308 S CB -0.127 63.065 63.200 -0.014 0.000 0.830 308 S HN 0.670 nan 8.310 nan 0.000 0.630 309 K N 1.335 121.716 120.400 -0.033 0.000 2.123 309 K HA 0.655 4.975 4.320 -0.000 0.000 0.259 309 K C -1.681 174.888 176.600 -0.052 0.000 0.960 309 K CA -0.283 55.974 56.287 -0.050 0.000 0.872 309 K CB 1.489 33.953 32.500 -0.060 0.000 1.079 309 K HN 0.032 nan 8.250 nan 0.000 0.440 310 V N 4.932 124.802 119.914 -0.073 0.000 2.971 310 V HA 0.468 4.588 4.120 -0.000 0.000 0.309 310 V C -1.009 175.024 176.094 -0.102 0.000 1.130 310 V CA -0.813 61.445 62.300 -0.071 0.000 0.964 310 V CB 2.091 33.857 31.823 -0.095 0.000 1.029 310 V HN 0.703 nan 8.190 nan 0.000 0.427 311 I N 5.040 125.568 120.570 -0.070 0.000 2.448 311 I HA 0.443 4.613 4.170 -0.000 0.000 0.281 311 I C -0.477 175.644 176.117 0.007 0.000 1.027 311 I CA -0.253 60.984 61.300 -0.104 0.000 1.111 311 I CB 1.608 39.441 38.000 -0.279 0.000 1.236 311 I HN 0.429 nan 8.210 nan 0.000 0.452 312 I N 6.833 127.358 120.570 -0.075 0.000 2.452 312 I HA 0.118 4.288 4.170 -0.000 0.000 0.287 312 I C -0.146 176.037 176.117 0.110 0.000 1.079 312 I CA -0.272 61.037 61.300 0.015 0.000 1.387 312 I CB 0.786 38.656 38.000 -0.217 0.000 1.404 312 I HN 0.196 nan 8.210 nan 0.000 0.522 313 V N 9.386 129.378 119.914 0.129 0.000 2.293 313 V HA 0.280 4.400 4.120 -0.000 0.000 0.275 313 V C -2.031 174.115 176.094 0.086 0.000 1.021 313 V CA -1.524 60.854 62.300 0.130 0.000 0.815 313 V CB 0.954 32.833 31.823 0.092 0.000 1.025 313 V HN 0.594 nan 8.190 nan 0.000 0.448 314 P HA 0.497 nan 4.420 nan 0.000 0.290 314 P C -0.109 177.236 177.300 0.076 0.000 1.276 314 P CA 0.108 63.269 63.100 0.101 0.000 0.808 314 P CB 2.441 34.229 31.700 0.147 0.000 0.966 315 G N 1.144 109.970 108.800 0.042 0.000 2.798 315 G HA2 0.201 4.161 3.960 -0.000 0.000 0.286 315 G HA3 0.201 4.161 3.960 -0.000 0.000 0.286 315 G C -0.167 174.756 174.900 0.039 0.000 1.389 315 G CA -0.564 44.572 45.100 0.060 0.000 0.894 315 G HN 0.333 nan 8.290 nan 0.000 0.488 316 Y N 0.837 121.092 120.300 -0.074 0.000 2.219 316 Y HA -0.226 4.324 4.550 -0.000 0.000 0.283 316 Y C 2.462 178.310 175.900 -0.087 0.000 1.191 316 Y CA 2.671 60.695 58.100 -0.127 0.000 1.199 316 Y CB -0.448 37.981 38.460 -0.052 0.000 0.972 316 Y HN 0.505 nan 8.280 nan 0.000 0.527 317 G N 0.297 109.044 108.800 -0.088 0.000 2.514 317 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.217 317 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.217 317 G C 1.815 176.606 174.900 -0.182 0.000 1.198 317 G CA 1.169 46.176 45.100 -0.156 0.000 0.780 317 G HN 0.504 nan 8.290 nan 0.000 0.565 318 M N 0.976 120.506 119.600 -0.115 0.000 2.149 318 M HA -0.075 4.405 4.480 -0.000 0.000 0.261 318 M C 2.740 178.964 176.300 -0.127 0.000 1.064 318 M CA 1.958 57.206 55.300 -0.087 0.000 1.102 318 M CB -0.308 32.272 32.600 -0.034 0.000 1.369 318 M HN 0.305 nan 8.290 nan 0.000 0.408 319 A N -0.085 122.614 122.820 -0.202 0.000 1.858 319 A HA -0.126 4.193 4.320 -0.000 0.000 0.216 319 A C 2.022 179.484 177.584 -0.203 0.000 1.190 319 A CA 1.985 53.897 52.037 -0.209 0.000 0.617 319 A CB -1.189 17.561 19.000 -0.416 0.000 0.827 319 A HN 0.431 nan 8.150 nan 0.000 0.443 320 V N -0.328 119.348 119.914 -0.397 0.000 2.469 320 V HA -0.232 3.888 4.120 -0.000 0.000 0.251 320 V C 2.803 178.800 176.094 -0.161 0.000 1.064 320 V CA 1.992 64.087 62.300 -0.342 0.000 1.066 320 V CB -1.122 30.393 31.823 -0.513 0.000 0.667 320 V HN 0.627 nan 8.190 nan 0.000 0.461 321 A N -2.142 120.598 122.820 -0.134 0.000 2.044 321 A HA 0.057 4.377 4.320 -0.000 0.000 0.213 321 A C 1.131 178.694 177.584 -0.035 0.000 1.169 321 A CA 0.292 52.289 52.037 -0.067 0.000 0.724 321 A CB 0.026 18.994 19.000 -0.054 0.000 0.840 321 A HN 0.486 nan 8.150 nan 0.000 0.463 322 Q N -2.380 117.394 119.800 -0.044 0.000 2.461 322 Q HA -0.199 4.141 4.340 -0.000 0.000 0.298 322 Q C 0.441 176.434 176.000 -0.011 0.000 1.399 322 Q CA 0.734 56.524 55.803 -0.022 0.000 0.778 322 Q CB -2.105 26.638 28.738 0.010 0.000 1.130 322 Q HN 0.911 nan 8.270 nan 0.000 0.407 323 A N 0.463 123.270 122.820 -0.022 0.000 2.460 323 A HA 0.032 4.352 4.320 -0.000 0.000 0.258 323 A C 1.844 179.421 177.584 -0.010 0.000 1.300 323 A CA 0.298 52.340 52.037 0.009 0.000 0.913 323 A CB 0.189 19.205 19.000 0.027 0.000 1.031 323 A HN 0.469 nan 8.150 nan 0.000 0.512 324 Q N 0.035 119.770 119.800 -0.107 0.000 2.234 324 Q HA -0.236 4.104 4.340 -0.000 0.000 0.206 324 Q C 0.973 176.861 176.000 -0.186 0.000 0.980 324 Q CA 1.761 57.459 55.803 -0.175 0.000 0.869 324 Q CB -0.638 27.911 28.738 -0.315 0.000 0.912 324 Q HN 0.767 nan 8.270 nan 0.000 0.436 325 H N 0.655 119.749 119.070 0.040 0.000 2.399 325 H HA 0.264 4.820 4.556 -0.000 0.000 0.300 325 H C 2.231 177.579 175.328 0.033 0.000 1.048 325 H CA 1.091 57.157 56.048 0.030 0.000 1.370 325 H CB -0.179 29.593 29.762 0.018 0.000 1.428 325 H HN 0.416 nan 8.280 nan 0.000 0.534 326 A N 1.562 124.467 122.820 0.141 0.000 1.877 326 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 326 A C 2.488 180.117 177.584 0.076 0.000 1.186 326 A CA 1.380 53.471 52.037 0.090 0.000 0.620 326 A CB -0.834 18.211 19.000 0.076 0.000 0.822 326 A HN 0.250 nan 8.150 nan 0.000 0.443 327 L N -0.172 121.106 121.223 0.091 0.000 1.970 327 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 327 L C 2.539 179.468 176.870 0.100 0.000 1.071 327 L CA 2.478 57.382 54.840 0.105 0.000 0.751 327 L CB -0.634 41.518 42.059 0.155 0.000 0.889 327 L HN 0.418 nan 8.230 nan 0.000 0.432 328 R N -0.090 120.489 120.500 0.131 0.000 2.096 328 R HA -0.215 4.125 4.340 -0.000 0.000 0.235 328 R C 2.185 178.536 176.300 0.086 0.000 1.127 328 R CA 1.884 58.070 56.100 0.144 0.000 0.968 328 R CB -0.475 29.901 30.300 0.127 0.000 0.861 328 R HN 0.672 nan 8.270 nan 0.000 0.440 329 E N 0.377 120.621 120.200 0.073 0.000 2.026 329 E HA -0.285 4.065 4.350 -0.000 0.000 0.206 329 E C 2.097 178.698 176.600 0.003 0.000 1.028 329 E CA 2.152 58.574 56.400 0.038 0.000 0.845 329 E CB -0.290 29.434 29.700 0.040 0.000 0.772 329 E HN 0.326 nan 8.360 nan 0.000 0.462 330 M N 0.506 120.094 119.600 -0.020 0.000 2.110 330 M HA -0.283 4.197 4.480 -0.000 0.000 0.257 330 M C 2.307 178.551 176.300 -0.094 0.000 1.071 330 M CA 2.404 57.655 55.300 -0.081 0.000 1.096 330 M CB -0.372 32.141 32.600 -0.146 0.000 1.300 330 M HN 0.250 nan 8.290 nan 0.000 0.411 331 A N 0.411 123.184 122.820 -0.078 0.000 2.009 331 A HA -0.284 4.036 4.320 -0.000 0.000 0.222 331 A C 1.628 179.192 177.584 -0.034 0.000 1.175 331 A CA 2.470 54.465 52.037 -0.070 0.000 0.651 331 A CB -1.154 17.866 19.000 0.033 0.000 0.815 331 A HN 0.713 nan 8.150 nan 0.000 0.459 332 D N -0.572 119.822 120.400 -0.010 0.000 2.091 332 D HA -0.066 4.574 4.640 -0.000 0.000 0.199 332 D C 2.162 178.447 176.300 -0.026 0.000 0.980 332 D CA 1.425 55.422 54.000 -0.006 0.000 0.831 332 D CB -0.673 40.129 40.800 0.003 0.000 0.987 332 D HN 0.209 nan 8.370 nan 0.000 0.460 333 V N 1.818 121.709 119.914 -0.038 0.000 2.282 333 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 333 V C 2.585 178.647 176.094 -0.053 0.000 1.057 333 V CA 1.197 63.469 62.300 -0.046 0.000 1.032 333 V CB -0.442 31.345 31.823 -0.060 0.000 0.645 333 V HN 0.212 nan 8.190 nan 0.000 0.447 334 L N -0.066 121.113 121.223 -0.074 0.000 1.970 334 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 334 L C 2.410 179.250 176.870 -0.050 0.000 1.071 334 L CA 2.089 56.883 54.840 -0.077 0.000 0.751 334 L CB -1.538 40.452 42.059 -0.115 0.000 0.889 334 L HN 0.384 nan 8.230 nan 0.000 0.432 335 K N -0.153 120.223 120.400 -0.040 0.000 2.360 335 K HA -0.220 4.100 4.320 -0.000 0.000 0.201 335 K C 1.983 178.574 176.600 -0.015 0.000 1.046 335 K CA 0.990 57.264 56.287 -0.021 0.000 0.940 335 K CB -0.054 32.443 32.500 -0.005 0.000 0.748 335 K HN 0.248 nan 8.250 nan 0.000 0.465 336 K N 0.917 121.305 120.400 -0.020 0.000 2.305 336 K HA -0.053 4.267 4.320 -0.000 0.000 0.199 336 K C 1.107 177.698 176.600 -0.015 0.000 1.047 336 K CA 0.713 56.990 56.287 -0.015 0.000 0.976 336 K CB 0.444 32.934 32.500 -0.017 0.000 0.765 336 K HN -0.059 nan 8.250 nan 0.000 0.474 337 E N -0.206 119.982 120.200 -0.020 0.000 2.465 337 E HA 0.062 4.412 4.350 -0.000 0.000 0.191 337 E C 0.623 177.215 176.600 -0.013 0.000 1.053 337 E CA 0.589 56.980 56.400 -0.016 0.000 0.869 337 E CB 0.890 30.579 29.700 -0.020 0.000 0.977 337 E HN 0.537 nan 8.360 nan 0.000 0.483 338 G N 0.913 109.705 108.800 -0.013 0.000 2.143 338 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.249 338 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.249 338 G C 0.427 175.318 174.900 -0.015 0.000 0.981 338 G CA 0.351 45.444 45.100 -0.011 0.000 0.665 338 G HN 0.167 nan 8.290 nan 0.000 0.528 339 V N 0.414 120.315 119.914 -0.023 0.000 2.649 339 V HA 0.396 4.516 4.120 -0.000 0.000 0.292 339 V C 0.782 176.856 176.094 -0.033 0.000 1.055 339 V CA -0.250 62.031 62.300 -0.032 0.000 1.023 339 V CB 1.663 33.458 31.823 -0.047 0.000 0.992 339 V HN 0.391 nan 8.190 nan 0.000 0.480 340 E N 2.378 122.557 120.200 -0.035 0.000 2.200 340 E HA 0.538 4.888 4.350 -0.000 0.000 0.283 340 E C -1.175 175.394 176.600 -0.053 0.000 1.015 340 E CA -0.263 56.117 56.400 -0.032 0.000 0.819 340 E CB 1.701 31.381 29.700 -0.034 0.000 1.081 340 E HN 0.497 nan 8.360 nan 0.000 0.397 341 V N 2.460 122.350 119.914 -0.040 0.000 2.735 341 V HA 0.583 4.703 4.120 -0.000 0.000 0.310 341 V C -0.645 175.445 176.094 -0.006 0.000 1.061 341 V CA -0.703 61.547 62.300 -0.084 0.000 0.913 341 V CB 2.007 33.755 31.823 -0.125 0.000 1.005 341 V HN 0.803 nan 8.190 nan 0.000 0.428 342 S N 2.358 118.027 115.700 -0.052 0.000 2.542 342 S HA 0.740 5.209 4.470 -0.000 0.000 0.276 342 S C -1.731 172.915 174.600 0.076 0.000 1.148 342 S CA -0.857 57.460 58.200 0.194 0.000 0.886 342 S CB 1.136 64.481 63.200 0.243 0.000 1.109 342 S HN 0.426 nan 8.310 nan 0.000 0.458 343 Y N 0.926 121.340 120.300 0.190 0.000 2.342 343 Y HA 0.724 5.274 4.550 -0.000 0.000 0.334 343 Y C 0.550 176.558 175.900 0.181 0.000 1.067 343 Y CA -0.763 57.424 58.100 0.144 0.000 1.128 343 Y CB 1.496 40.017 38.460 0.101 0.000 1.200 343 Y HN 1.036 nan 8.280 nan 0.000 0.464 344 A N 4.672 127.666 122.820 0.290 0.000 2.258 344 A HA 0.705 5.025 4.320 -0.000 0.000 0.316 344 A C -1.015 176.721 177.584 0.253 0.000 1.279 344 A CA -0.598 51.597 52.037 0.263 0.000 0.876 344 A CB -0.006 19.165 19.000 0.284 0.000 1.170 344 A HN 0.564 nan 8.150 nan 0.000 0.520 345 I N 3.655 124.355 120.570 0.216 0.000 2.354 345 I HA 0.188 4.358 4.170 -0.000 0.000 0.286 345 I C 0.398 176.618 176.117 0.172 0.000 1.007 345 I CA -0.200 61.204 61.300 0.173 0.000 1.167 345 I CB 0.675 38.738 38.000 0.106 0.000 1.320 345 I HN 0.729 nan 8.210 nan 0.000 0.458 346 H N 8.209 127.334 119.070 0.090 0.000 2.767 346 H HA 0.124 4.680 4.556 -0.000 0.000 0.316 346 H C -1.557 173.798 175.328 0.045 0.000 1.059 346 H CA -1.155 54.934 56.048 0.068 0.000 1.461 346 H CB 1.653 31.451 29.762 0.059 0.000 1.475 346 H HN 0.291 nan 8.280 nan 0.000 0.531 347 P HA -0.254 nan 4.420 nan 0.000 0.222 347 P C 1.050 178.236 177.300 -0.190 0.000 1.155 347 P CA 1.947 64.881 63.100 -0.277 0.000 0.890 347 P CB 0.142 31.635 31.700 -0.345 0.000 0.790 348 V N -6.043 113.741 119.914 -0.217 0.000 3.121 348 V HA 0.608 4.728 4.120 -0.000 0.000 0.344 348 V C 0.546 176.695 176.094 0.092 0.000 1.390 348 V CA -0.477 61.809 62.300 -0.024 0.000 1.177 348 V CB -0.780 31.033 31.823 -0.017 0.000 1.163 348 V HN -0.006 nan 8.190 nan 0.000 0.484 349 A N 0.906 123.815 122.820 0.148 0.000 2.488 349 A HA 0.683 5.003 4.320 -0.000 0.000 0.249 349 A C 1.110 178.748 177.584 0.090 0.000 1.083 349 A CA 1.024 53.148 52.037 0.145 0.000 0.768 349 A CB -0.682 18.413 19.000 0.159 0.000 1.017 349 A HN 2.197 nan 8.150 nan 0.000 0.496 350 G N 1.728 110.569 108.800 0.068 0.000 2.447 350 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.220 350 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.220 350 G C 0.059 174.973 174.900 0.024 0.000 1.261 350 G CA -0.174 44.964 45.100 0.064 0.000 1.000 350 G HN 0.787 nan 8.290 nan 0.000 0.515 351 R N -0.355 120.281 120.500 0.228 0.000 2.572 351 R HA 0.312 4.652 4.340 -0.000 0.000 0.370 351 R C 0.664 176.960 176.300 -0.008 0.000 1.005 351 R CA 1.102 57.172 56.100 -0.050 0.000 1.146 351 R CB 0.131 30.323 30.300 -0.179 0.000 1.390 351 R HN 0.918 nan 8.270 nan 0.000 0.553 352 M N -1.907 117.731 119.600 0.064 0.000 2.471 352 M HA 0.528 5.008 4.480 -0.000 0.000 0.284 352 M C -2.980 173.324 176.300 0.008 0.000 1.203 352 M CA -2.030 53.253 55.300 -0.028 0.000 0.915 352 M CB 2.442 34.971 32.600 -0.118 0.000 1.734 352 M HN -0.323 nan 8.290 nan 0.000 0.485 353 P HA 0.208 nan 4.420 nan 0.000 0.261 353 P C 0.823 178.124 177.300 0.001 0.000 1.183 353 P CA 1.713 64.804 63.100 -0.014 0.000 0.761 353 P CB 0.409 32.090 31.700 -0.031 0.000 0.785 354 G N 1.942 110.753 108.800 0.018 0.000 2.160 354 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.251 354 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.251 354 G C 0.915 175.867 174.900 0.088 0.000 1.008 354 G CA 0.596 45.712 45.100 0.026 0.000 0.724 354 G HN 0.738 nan 8.290 nan 0.000 0.514 355 H N -0.940 118.136 119.070 0.010 0.000 2.353 355 H HA 0.013 4.569 4.556 -0.000 0.000 0.300 355 H C 2.724 178.074 175.328 0.036 0.000 1.090 355 H CA 1.393 57.460 56.048 0.032 0.000 1.327 355 H CB 0.080 29.877 29.762 0.058 0.000 1.383 355 H HN 0.417 nan 8.280 nan 0.000 0.508 356 M N 0.331 120.031 119.600 0.166 0.000 2.229 356 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 356 M C 1.703 178.041 176.300 0.063 0.000 1.063 356 M CA 1.137 56.485 55.300 0.079 0.000 1.114 356 M CB -1.023 31.617 32.600 0.067 0.000 1.387 356 M HN 0.373 nan 8.290 nan 0.000 0.420 357 N N 0.416 119.151 118.700 0.058 0.000 2.025 357 N HA -0.144 4.596 4.740 -0.000 0.000 0.194 357 N C 1.791 177.331 175.510 0.051 0.000 1.044 357 N CA 2.067 55.135 53.050 0.031 0.000 0.851 357 N CB -0.272 38.217 38.487 0.003 0.000 1.036 357 N HN 0.236 nan 8.380 nan 0.000 0.422 358 V N 0.572 120.522 119.914 0.060 0.000 2.231 358 V HA -0.281 3.839 4.120 -0.000 0.000 0.250 358 V C 2.094 178.210 176.094 0.037 0.000 1.058 358 V CA 1.740 64.070 62.300 0.051 0.000 1.022 358 V CB -1.332 30.517 31.823 0.043 0.000 0.640 358 V HN 0.272 nan 8.190 nan 0.000 0.445 359 L N -0.494 120.756 121.223 0.045 0.000 2.042 359 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 359 L C 2.751 179.585 176.870 -0.060 0.000 1.076 359 L CA 1.709 56.544 54.840 -0.008 0.000 0.749 359 L CB -0.710 41.354 42.059 0.007 0.000 0.893 359 L HN 0.298 nan 8.230 nan 0.000 0.432 360 L N -0.342 120.855 121.223 -0.044 0.000 2.131 360 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 360 L C 2.874 179.693 176.870 -0.084 0.000 1.092 360 L CA 1.059 55.840 54.840 -0.098 0.000 0.759 360 L CB -0.686 41.285 42.059 -0.146 0.000 0.903 360 L HN 0.273 nan 8.230 nan 0.000 0.435 361 A N -0.120 122.688 122.820 -0.021 0.000 1.854 361 A HA -0.237 4.083 4.320 -0.000 0.000 0.214 361 A C 2.249 179.815 177.584 -0.031 0.000 1.192 361 A CA 1.507 53.530 52.037 -0.023 0.000 0.611 361 A CB -0.570 18.459 19.000 0.049 0.000 0.832 361 A HN 0.438 nan 8.150 nan 0.000 0.442 362 E N 0.138 120.334 120.200 -0.008 0.000 2.219 362 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 362 E C 1.635 178.284 176.600 0.082 0.000 0.998 362 E CA 1.084 57.499 56.400 0.025 0.000 0.818 362 E CB -0.194 29.520 29.700 0.023 0.000 0.741 362 E HN 0.518 nan 8.360 nan 0.000 0.477 363 A N 0.850 123.661 122.820 -0.014 0.000 2.251 363 A HA -0.000 4.320 4.320 -0.000 0.000 0.209 363 A C 0.635 178.273 177.584 0.091 0.000 1.187 363 A CA 0.473 52.535 52.037 0.042 0.000 0.823 363 A CB -0.371 18.518 19.000 -0.184 0.000 0.846 363 A HN 0.528 nan 8.150 nan 0.000 0.486 364 N N -0.649 118.060 118.700 0.015 0.000 2.725 364 N HA -0.131 4.609 4.740 -0.000 0.000 0.256 364 N C -1.156 174.316 175.510 -0.063 0.000 1.087 364 N CA 0.242 53.273 53.050 -0.032 0.000 0.690 364 N CB -0.825 37.663 38.487 0.001 0.000 0.891 364 N HN 0.113 nan 8.380 nan 0.000 0.553 365 V N 2.440 122.283 119.914 -0.118 0.000 2.370 365 V HA 0.378 4.498 4.120 -0.000 0.000 0.283 365 V C -1.809 174.178 176.094 -0.179 0.000 1.023 365 V CA -1.188 61.012 62.300 -0.166 0.000 0.857 365 V CB 1.550 33.172 31.823 -0.334 0.000 0.985 365 V HN 0.212 nan 8.190 nan 0.000 0.443 366 P HA -0.042 nan 4.420 nan 0.000 0.255 366 P C 0.145 177.416 177.300 -0.050 0.000 1.173 366 P CA 0.149 63.188 63.100 -0.102 0.000 0.780 366 P CB 0.048 31.726 31.700 -0.037 0.000 0.758 367 Y N 1.910 122.121 120.300 -0.148 0.000 2.651 367 Y HA -0.162 4.388 4.550 -0.000 0.000 0.293 367 Y C 1.683 177.435 175.900 -0.246 0.000 1.151 367 Y CA 0.955 58.943 58.100 -0.186 0.000 1.362 367 Y CB -0.873 37.505 38.460 -0.137 0.000 0.973 367 Y HN 0.438 nan 8.280 nan 0.000 0.561 368 D N -1.184 119.180 120.400 -0.059 0.000 2.342 368 D HA -0.024 4.616 4.640 -0.000 0.000 0.221 368 D C 0.691 176.852 176.300 -0.232 0.000 1.101 368 D CA 0.235 54.143 54.000 -0.154 0.000 0.837 368 D CB -0.203 40.576 40.800 -0.034 0.000 0.938 368 D HN 0.395 nan 8.370 nan 0.000 0.508 369 E N -0.209 119.871 120.200 -0.200 0.000 2.601 369 E HA 0.167 4.517 4.350 -0.000 0.000 0.219 369 E C -0.345 176.232 176.600 -0.039 0.000 0.964 369 E CA -0.074 56.334 56.400 0.014 0.000 1.050 369 E CB 2.010 31.851 29.700 0.234 0.000 1.068 369 E HN 0.027 nan 8.360 nan 0.000 0.496 370 V N 2.015 121.689 119.914 -0.400 0.000 2.384 370 V HA 0.379 4.499 4.120 -0.000 0.000 0.287 370 V C -0.691 175.095 176.094 -0.514 0.000 1.020 370 V CA -0.420 61.726 62.300 -0.256 0.000 0.850 370 V CB 0.434 32.139 31.823 -0.197 0.000 0.987 370 V HN 0.030 nan 8.190 nan 0.000 0.436 371 F N 2.286 122.272 119.950 0.060 0.000 2.611 371 F HA 0.679 5.206 4.527 -0.000 0.000 0.324 371 F C 0.262 176.081 175.800 0.031 0.000 1.061 371 F CA -1.032 56.984 58.000 0.027 0.000 0.954 371 F CB 1.765 40.775 39.000 0.017 0.000 1.301 371 F HN 0.558 nan 8.300 nan 0.000 0.482 372 E N 0.857 121.187 120.200 0.217 0.000 2.202 372 E HA 0.414 4.764 4.350 -0.000 0.000 0.272 372 E C 0.779 177.461 176.600 0.136 0.000 0.951 372 E CA -0.796 55.683 56.400 0.131 0.000 0.813 372 E CB 1.939 31.674 29.700 0.058 0.000 1.151 372 E HN 0.729 nan 8.360 nan 0.000 0.398 373 L N 1.281 122.585 121.223 0.134 0.000 2.143 373 L HA -0.399 3.941 4.340 -0.000 0.000 0.231 373 L C 1.587 178.529 176.870 0.119 0.000 1.106 373 L CA 2.265 57.197 54.840 0.154 0.000 0.827 373 L CB -0.150 41.995 42.059 0.145 0.000 0.915 373 L HN 0.786 nan 8.230 nan 0.000 0.448 374 E N -1.267 118.981 120.200 0.080 0.000 2.516 374 E HA -0.177 4.173 4.350 -0.000 0.000 0.199 374 E C 1.505 178.135 176.600 0.050 0.000 1.069 374 E CA 0.547 56.982 56.400 0.059 0.000 0.876 374 E CB 0.240 29.963 29.700 0.039 0.000 0.843 374 E HN 0.475 nan 8.360 nan 0.000 0.530 375 E N -0.493 119.743 120.200 0.060 0.000 2.421 375 E HA 0.105 4.455 4.350 -0.000 0.000 0.209 375 E C 1.413 177.982 176.600 -0.052 0.000 0.871 375 E CA 0.044 56.462 56.400 0.030 0.000 1.064 375 E CB 0.415 30.177 29.700 0.103 0.000 1.075 375 E HN 0.052 nan 8.360 nan 0.000 0.513 376 I N 1.085 121.642 120.570 -0.021 0.000 2.429 376 I HA -0.090 4.080 4.170 -0.000 0.000 0.247 376 I C 1.498 177.573 176.117 -0.070 0.000 1.099 376 I CA 0.651 61.875 61.300 -0.127 0.000 1.422 376 I CB -0.738 37.230 38.000 -0.054 0.000 1.112 376 I HN 0.162 nan 8.210 nan 0.000 0.430 377 N N 0.669 119.455 118.700 0.144 0.000 2.133 377 N HA -0.234 4.506 4.740 -0.000 0.000 0.193 377 N C 1.803 177.425 175.510 0.187 0.000 1.012 377 N CA 1.661 54.891 53.050 0.301 0.000 0.871 377 N CB -0.312 38.298 38.487 0.205 0.000 1.011 377 N HN 0.167 nan 8.380 nan 0.000 0.435 378 S N -0.244 115.492 115.700 0.059 0.000 2.584 378 S HA 0.012 4.482 4.470 -0.000 0.000 0.240 378 S C 1.637 176.228 174.600 -0.015 0.000 0.975 378 S CA 0.781 58.994 58.200 0.022 0.000 0.949 378 S CB 0.071 63.265 63.200 -0.009 0.000 0.761 378 S HN 0.330 nan 8.310 nan 0.000 0.536 379 S N 0.142 115.802 115.700 -0.067 0.000 2.517 379 S HA 0.211 4.681 4.470 -0.000 0.000 0.228 379 S C 1.237 175.788 174.600 -0.081 0.000 1.060 379 S CA 0.065 58.176 58.200 -0.148 0.000 0.937 379 S CB -0.742 62.264 63.200 -0.323 0.000 0.840 379 S HN 0.550 nan 8.310 nan 0.000 0.546 380 F N 3.036 122.962 119.950 -0.040 0.000 2.071 380 F HA -0.372 4.155 4.527 -0.000 0.000 0.291 380 F C 2.492 178.279 175.800 -0.022 0.000 1.070 380 F CA 1.992 59.975 58.000 -0.029 0.000 1.262 380 F CB -0.911 38.077 39.000 -0.019 0.000 0.983 380 F HN 0.344 nan 8.300 nan 0.000 0.493 381 Q N -0.201 119.704 119.800 0.176 0.000 2.591 381 Q HA -0.064 4.276 4.340 -0.000 0.000 0.219 381 Q C 0.395 176.424 176.000 0.047 0.000 0.981 381 Q CA 1.566 57.425 55.803 0.093 0.000 0.945 381 Q CB -0.650 28.130 28.738 0.069 0.000 0.985 381 Q HN 0.362 nan 8.270 nan 0.000 0.542 382 T N -1.728 112.842 114.554 0.025 0.000 3.332 382 T HA 0.561 4.911 4.350 -0.000 0.000 0.304 382 T C -0.192 174.498 174.700 -0.018 0.000 0.971 382 T CA -0.034 62.063 62.100 -0.005 0.000 0.954 382 T CB 0.922 69.773 68.868 -0.028 0.000 1.175 382 T HN 0.356 nan 8.240 nan 0.000 0.519 383 A N 1.073 123.893 122.820 -0.001 0.000 2.331 383 A HA 0.580 4.900 4.320 -0.000 0.000 0.320 383 A C 0.642 178.239 177.584 0.023 0.000 1.138 383 A CA -0.646 51.384 52.037 -0.011 0.000 0.790 383 A CB 0.928 19.902 19.000 -0.044 0.000 1.206 383 A HN 0.133 nan 8.150 nan 0.000 0.470 384 D N 0.719 121.125 120.400 0.010 0.000 2.218 384 D HA -0.040 4.600 4.640 -0.000 0.000 0.204 384 D C 0.382 176.702 176.300 0.033 0.000 0.976 384 D CA 1.661 55.673 54.000 0.020 0.000 0.853 384 D CB 0.030 40.836 40.800 0.010 0.000 0.939 384 D HN 0.281 nan 8.370 nan 0.000 0.481 385 V N -0.361 119.574 119.914 0.035 0.000 2.971 385 V HA 0.600 4.720 4.120 -0.000 0.000 0.309 385 V C -0.748 175.394 176.094 0.081 0.000 1.130 385 V CA -1.162 61.169 62.300 0.052 0.000 0.964 385 V CB 2.226 34.077 31.823 0.046 0.000 1.029 385 V HN 0.022 nan 8.190 nan 0.000 0.427 386 A N 2.719 125.588 122.820 0.080 0.000 2.978 386 A HA 0.605 4.925 4.320 -0.000 0.000 0.341 386 A C -0.763 176.826 177.584 0.009 0.000 1.105 386 A CA -0.350 51.749 52.037 0.104 0.000 0.819 386 A CB -0.104 18.948 19.000 0.086 0.000 1.080 386 A HN 0.749 nan 8.150 nan 0.000 0.476 387 F N 2.965 122.857 119.950 -0.097 0.000 2.506 387 F HA 0.263 4.790 4.527 -0.000 0.000 0.353 387 F C 0.079 175.787 175.800 -0.153 0.000 1.194 387 F CA 0.375 58.293 58.000 -0.136 0.000 1.048 387 F CB 0.423 39.356 39.000 -0.112 0.000 1.160 387 F HN 0.226 nan 8.300 nan 0.000 0.598 388 V N 9.040 128.628 119.914 -0.543 0.000 2.304 388 V HA 0.208 4.328 4.120 -0.000 0.000 0.269 388 V C 0.195 175.978 176.094 -0.519 0.000 1.036 388 V CA -0.659 61.356 62.300 -0.474 0.000 0.840 388 V CB 0.959 32.386 31.823 -0.659 0.000 1.036 388 V HN 0.596 nan 8.190 nan 0.000 0.466 389 I N 4.638 124.976 120.570 -0.386 0.000 2.328 389 I HA 0.624 4.794 4.170 -0.000 0.000 0.287 389 I C 1.092 177.138 176.117 -0.118 0.000 1.012 389 I CA 0.430 61.545 61.300 -0.309 0.000 1.195 389 I CB 0.667 38.532 38.000 -0.226 0.000 1.350 389 I HN 0.809 nan 8.210 nan 0.000 0.464 390 G N 4.733 113.479 108.800 -0.090 0.000 2.155 390 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.257 390 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.257 390 G C 0.132 175.051 174.900 0.032 0.000 0.983 390 G CA 0.222 45.303 45.100 -0.030 0.000 0.676 390 G HN 1.140 nan 8.290 nan 0.000 0.528 391 A N -0.831 122.018 122.820 0.048 0.000 2.340 391 A HA 0.871 5.191 4.320 -0.000 0.000 0.331 391 A C 0.385 178.077 177.584 0.180 0.000 1.140 391 A CA 0.372 52.467 52.037 0.097 0.000 0.801 391 A CB 1.580 20.617 19.000 0.061 0.000 1.234 391 A HN 0.426 nan 8.150 nan 0.000 0.469 392 N N -0.228 118.566 118.700 0.156 0.000 3.234 392 N HA 0.002 4.742 4.740 -0.000 0.000 0.237 392 N C 0.545 176.088 175.510 0.055 0.000 1.372 392 N CA 0.650 53.797 53.050 0.160 0.000 1.273 392 N CB -0.327 38.257 38.487 0.160 0.000 0.973 392 N HN 0.464 nan 8.380 nan 0.000 0.898 393 D N 1.067 121.490 120.400 0.038 0.000 2.200 393 D HA -0.164 4.476 4.640 -0.000 0.000 0.192 393 D C 1.752 178.001 176.300 -0.084 0.000 1.008 393 D CA 2.106 56.103 54.000 -0.005 0.000 0.872 393 D CB -0.625 40.203 40.800 0.046 0.000 0.923 393 D HN 0.391 nan 8.370 nan 0.000 0.447 394 V N -2.111 117.736 119.914 -0.112 0.000 3.330 394 V HA -0.079 4.041 4.120 -0.000 0.000 0.273 394 V C 1.768 177.680 176.094 -0.303 0.000 1.179 394 V CA 1.959 64.039 62.300 -0.366 0.000 1.174 394 V CB -0.553 31.128 31.823 -0.237 0.000 0.794 394 V HN 0.180 nan 8.190 nan 0.000 0.527 395 T N -0.855 113.619 114.554 -0.132 0.000 2.959 395 T HA 0.179 4.529 4.350 -0.000 0.000 0.254 395 T C 0.827 175.470 174.700 -0.094 0.000 1.003 395 T CA -0.293 61.751 62.100 -0.093 0.000 0.950 395 T CB -0.505 68.395 68.868 0.053 0.000 1.090 395 T HN 0.471 nan 8.240 nan 0.000 0.503 396 N N 3.010 121.644 118.700 -0.109 0.000 2.365 396 N HA 0.055 4.795 4.740 -0.000 0.000 0.265 396 N C -2.129 173.327 175.510 -0.090 0.000 1.288 396 N CA -0.920 52.056 53.050 -0.124 0.000 0.869 396 N CB 1.709 40.129 38.487 -0.112 0.000 1.071 396 N HN 0.235 nan 8.380 nan 0.000 0.480 397 P HA 0.109 nan 4.420 nan 0.000 0.245 397 P C 0.663 177.956 177.300 -0.012 0.000 1.206 397 P CA 0.267 63.339 63.100 -0.046 0.000 0.781 397 P CB 0.277 31.949 31.700 -0.047 0.000 0.994 398 A N 1.195 124.003 122.820 -0.021 0.000 1.908 398 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 398 A C 2.179 179.817 177.584 0.091 0.000 1.181 398 A CA 1.972 54.017 52.037 0.013 0.000 0.627 398 A CB -1.636 17.357 19.000 -0.012 0.000 0.818 398 A HN 0.215 nan 8.150 nan 0.000 0.445 399 A N -1.490 121.379 122.820 0.083 0.000 2.277 399 A HA 0.001 4.321 4.320 -0.000 0.000 0.208 399 A C 1.822 179.475 177.584 0.115 0.000 1.202 399 A CA 1.540 53.654 52.037 0.129 0.000 0.762 399 A CB -0.363 18.662 19.000 0.042 0.000 0.770 399 A HN 0.537 nan 8.150 nan 0.000 0.487 400 K N -1.242 119.237 120.400 0.131 0.000 2.380 400 K HA 0.046 4.366 4.320 -0.000 0.000 0.198 400 K C 1.301 178.044 176.600 0.237 0.000 1.070 400 K CA 0.932 57.290 56.287 0.118 0.000 1.040 400 K CB 0.433 32.962 32.500 0.048 0.000 0.903 400 K HN 0.644 nan 8.250 nan 0.000 0.549 401 T N -1.226 113.463 114.554 0.225 0.000 2.292 401 T HA 0.018 4.368 4.350 -0.000 0.000 0.205 401 T C -0.150 174.523 174.700 -0.045 0.000 0.863 401 T CA -0.377 61.789 62.100 0.110 0.000 1.243 401 T CB -0.624 68.264 68.868 0.034 0.000 3.036 401 T HN 0.162 nan 8.240 nan 0.000 0.446 402 D N 2.874 123.204 120.400 -0.118 0.000 2.899 402 D HA -0.021 4.619 4.640 -0.000 0.000 0.254 402 D C -1.918 174.074 176.300 -0.512 0.000 1.320 402 D CA -0.596 53.258 54.000 -0.242 0.000 0.929 402 D CB 0.195 40.917 40.800 -0.130 0.000 1.148 402 D HN 0.187 nan 8.370 nan 0.000 0.571 403 P HA -0.140 nan 4.420 nan 0.000 0.234 403 P C 1.370 178.411 177.300 -0.432 0.000 1.162 403 P CA 1.028 63.336 63.100 -1.320 0.000 0.759 403 P CB 0.078 31.256 31.700 -0.870 0.000 0.813 404 S N -3.235 112.310 115.700 -0.258 0.000 2.425 404 S HA 0.025 4.495 4.470 -0.000 0.000 0.225 404 S C 1.268 175.845 174.600 -0.039 0.000 1.024 404 S CA -0.032 58.105 58.200 -0.106 0.000 0.951 404 S CB -0.947 62.201 63.200 -0.087 0.000 0.796 404 S HN 0.017 nan 8.310 nan 0.000 0.498 405 S N 3.422 119.103 115.700 -0.031 0.000 2.558 405 S HA 0.174 4.644 4.470 -0.000 0.000 0.293 405 S C -1.833 172.814 174.600 0.078 0.000 1.292 405 S CA -1.059 57.156 58.200 0.026 0.000 1.063 405 S CB 0.595 63.817 63.200 0.036 0.000 0.831 405 S HN 0.163 nan 8.310 nan 0.000 0.499 406 P HA -0.029 nan 4.420 nan 0.000 0.234 406 P C 0.624 177.972 177.300 0.080 0.000 1.162 406 P CA 0.850 63.986 63.100 0.060 0.000 0.759 406 P CB -0.142 31.576 31.700 0.032 0.000 0.813 407 I N -8.167 112.459 120.570 0.094 0.000 4.240 407 I HA 0.236 4.406 4.170 -0.000 0.000 0.331 407 I C 0.547 176.723 176.117 0.099 0.000 1.381 407 I CA -0.766 60.585 61.300 0.085 0.000 1.136 407 I CB -0.420 37.617 38.000 0.061 0.000 1.137 407 I HN -0.267 nan 8.210 nan 0.000 0.411 408 Y N 3.659 123.965 120.300 0.009 0.000 2.903 408 Y HA 0.206 4.756 4.550 -0.000 0.000 0.338 408 Y C 1.580 177.489 175.900 0.015 0.000 1.265 408 Y CA 2.005 60.109 58.100 0.007 0.000 1.532 408 Y CB 0.537 38.999 38.460 0.004 0.000 1.293 408 Y HN 0.460 nan 8.280 nan 0.000 0.609 409 G N 4.193 112.563 108.800 -0.717 0.000 2.336 409 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.233 409 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.233 409 G C 0.308 175.079 174.900 -0.215 0.000 1.053 409 G CA 0.144 44.933 45.100 -0.519 0.000 0.625 409 G HN 0.792 nan 8.290 nan 0.000 0.511 410 M N 3.031 122.570 119.600 -0.103 0.000 2.238 410 M HA 0.496 4.976 4.480 -0.000 0.000 0.347 410 M C -1.951 174.360 176.300 0.018 0.000 1.173 410 M CA -1.324 53.973 55.300 -0.006 0.000 1.147 410 M CB 0.818 33.451 32.600 0.054 0.000 1.547 410 M HN 0.113 nan 8.290 nan 0.000 0.455 411 P HA 0.429 nan 4.420 nan 0.000 0.276 411 P C -1.249 176.152 177.300 0.169 0.000 1.252 411 P CA -0.368 62.792 63.100 0.100 0.000 0.802 411 P CB 0.485 32.249 31.700 0.107 0.000 1.035 412 I N -3.340 117.270 120.570 0.067 0.000 3.279 412 I HA 0.485 4.655 4.170 -0.000 0.000 0.315 412 I C -1.220 174.879 176.117 -0.029 0.000 1.225 412 I CA -1.557 59.698 61.300 -0.074 0.000 0.947 412 I CB 1.614 39.537 38.000 -0.129 0.000 1.293 412 I HN -0.016 nan 8.210 nan 0.000 0.468 413 L N 2.086 123.244 121.223 -0.108 0.000 2.261 413 L HA 0.325 4.665 4.340 -0.000 0.000 0.289 413 L C -0.614 176.044 176.870 -0.354 0.000 1.059 413 L CA -0.468 54.308 54.840 -0.106 0.000 0.816 413 L CB 0.240 42.276 42.059 -0.038 0.000 1.191 413 L HN 0.482 nan 8.230 nan 0.000 0.431 414 D N 2.905 123.127 120.400 -0.297 0.000 2.669 414 D HA -0.032 4.608 4.640 -0.000 0.000 0.229 414 D C 1.527 177.405 176.300 -0.703 0.000 1.092 414 D CA 0.146 53.959 54.000 -0.313 0.000 1.175 414 D CB 0.325 41.074 40.800 -0.085 0.000 1.133 414 D HN 0.447 nan 8.370 nan 0.000 0.471 415 V N -0.170 119.272 119.914 -0.786 0.000 2.548 415 V HA -0.146 3.974 4.120 -0.000 0.000 0.249 415 V C 1.787 177.693 176.094 -0.313 0.000 1.055 415 V CA 0.965 62.767 62.300 -0.830 0.000 1.065 415 V CB -0.467 31.044 31.823 -0.519 0.000 0.681 415 V HN 0.319 nan 8.190 nan 0.000 0.462 416 E N 1.594 121.688 120.200 -0.177 0.000 2.428 416 E HA -0.137 4.213 4.350 -0.000 0.000 0.199 416 E C 1.232 177.817 176.600 -0.023 0.000 1.172 416 E CA 0.661 57.029 56.400 -0.053 0.000 0.941 416 E CB -0.366 29.321 29.700 -0.022 0.000 1.001 416 E HN 0.732 nan 8.360 nan 0.000 0.501 417 K N -0.103 120.284 120.400 -0.022 0.000 2.380 417 K HA 0.279 4.599 4.320 -0.000 0.000 0.198 417 K C 0.628 177.276 176.600 0.080 0.000 1.070 417 K CA 0.295 56.606 56.287 0.040 0.000 1.040 417 K CB 0.993 33.534 32.500 0.068 0.000 0.903 417 K HN 0.124 nan 8.250 nan 0.000 0.549 418 A N 1.048 123.928 122.820 0.100 0.000 2.388 418 A HA 0.444 4.763 4.320 -0.000 0.000 0.257 418 A C 1.403 179.028 177.584 0.067 0.000 1.095 418 A CA 0.268 52.376 52.037 0.117 0.000 0.791 418 A CB 0.326 19.430 19.000 0.173 0.000 1.029 418 A HN 0.276 nan 8.150 nan 0.000 0.489 419 G N 1.148 109.982 108.800 0.056 0.000 2.732 419 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.222 419 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.222 419 G C 0.923 175.849 174.900 0.044 0.000 1.203 419 G CA 1.864 46.990 45.100 0.043 0.000 0.780 419 G HN 1.683 nan 8.290 nan 0.000 0.621 420 T N -2.268 112.312 114.554 0.045 0.000 2.886 420 T HA 0.577 4.927 4.350 -0.000 0.000 0.292 420 T C -1.065 173.655 174.700 0.033 0.000 1.012 420 T CA -0.828 61.299 62.100 0.044 0.000 0.982 420 T CB 2.237 71.132 68.868 0.045 0.000 1.018 420 T HN 0.260 nan 8.240 nan 0.000 0.451 421 V N 4.455 124.385 119.914 0.026 0.000 2.513 421 V HA 0.669 4.789 4.120 -0.000 0.000 0.299 421 V C -0.800 175.249 176.094 -0.075 0.000 1.035 421 V CA -0.811 61.462 62.300 -0.045 0.000 0.889 421 V CB 1.349 33.167 31.823 -0.007 0.000 0.988 421 V HN 0.815 nan 8.190 nan 0.000 0.440 422 L N 4.779 125.856 121.223 -0.244 0.000 2.365 422 L HA 0.643 4.983 4.340 -0.000 0.000 0.273 422 L C -0.873 175.651 176.870 -0.577 0.000 1.000 422 L CA -0.066 54.627 54.840 -0.246 0.000 0.819 422 L CB 1.652 43.627 42.059 -0.138 0.000 1.284 422 L HN 0.418 nan 8.230 nan 0.000 0.418 423 F N 3.581 123.346 119.950 -0.308 0.000 2.477 423 F HA 0.523 5.050 4.527 -0.000 0.000 0.335 423 F C -0.074 175.452 175.800 -0.458 0.000 1.130 423 F CA -0.437 57.344 58.000 -0.364 0.000 0.948 423 F CB 1.485 40.256 39.000 -0.381 0.000 1.154 423 F HN 0.155 nan 8.300 nan 0.000 0.439 424 I N 4.536 124.915 120.570 -0.320 0.000 2.578 424 I HA 0.231 4.401 4.170 -0.000 0.000 0.284 424 I C -0.187 175.820 176.117 -0.183 0.000 1.156 424 I CA -0.499 60.621 61.300 -0.299 0.000 1.165 424 I CB -0.402 37.372 38.000 -0.377 0.000 1.567 424 I HN 0.474 nan 8.210 nan 0.000 0.546 425 K N 2.407 122.707 120.400 -0.166 0.000 2.307 425 K HA 0.734 5.054 4.320 -0.000 0.000 0.239 425 K C 0.507 177.118 176.600 0.017 0.000 1.083 425 K CA -0.980 55.270 56.287 -0.062 0.000 0.913 425 K CB 1.555 34.029 32.500 -0.044 0.000 1.322 425 K HN -0.034 nan 8.250 nan 0.000 0.514 426 R N 0.443 120.989 120.500 0.076 0.000 2.024 426 R HA 0.075 4.415 4.340 -0.000 0.000 0.216 426 R C 1.222 177.647 176.300 0.209 0.000 1.259 426 R CA 1.035 57.211 56.100 0.127 0.000 1.001 426 R CB -0.221 30.115 30.300 0.059 0.000 0.881 426 R HN 0.769 nan 8.270 nan 0.000 0.459 427 S N -0.017 115.745 115.700 0.104 0.000 2.495 427 S HA 0.218 4.688 4.470 -0.000 0.000 0.273 427 S C 0.880 175.537 174.600 0.094 0.000 1.156 427 S CA -0.552 57.660 58.200 0.021 0.000 1.032 427 S CB 0.578 63.776 63.200 -0.003 0.000 1.160 427 S HN 0.024 nan 8.310 nan 0.000 0.489 428 M N 0.786 120.404 119.600 0.030 0.000 2.356 428 M HA 0.401 4.881 4.480 -0.000 0.000 0.262 428 M C 0.767 177.147 176.300 0.134 0.000 1.097 428 M CA -0.450 54.891 55.300 0.069 0.000 0.991 428 M CB -0.898 31.757 32.600 0.093 0.000 1.450 428 M HN 0.811 nan 8.290 nan 0.000 0.495 429 A N 1.120 124.002 122.820 0.102 0.000 2.455 429 A HA 0.340 4.660 4.320 -0.000 0.000 0.244 429 A C 0.928 178.603 177.584 0.151 0.000 1.099 429 A CA 0.192 52.295 52.037 0.110 0.000 0.786 429 A CB 0.149 19.198 19.000 0.081 0.000 1.051 429 A HN 0.508 nan 8.150 nan 0.000 0.508 430 S N -0.610 115.162 115.700 0.120 0.000 2.718 430 S HA 0.778 5.248 4.470 -0.000 0.000 0.292 430 S C 0.712 175.379 174.600 0.113 0.000 1.125 430 S CA -0.203 58.063 58.200 0.111 0.000 1.013 430 S CB 0.910 64.146 63.200 0.061 0.000 1.192 430 S HN 1.357 nan 8.310 nan 0.000 0.535 431 G N -0.832 108.032 108.800 0.107 0.000 3.022 431 G HA2 0.322 4.282 3.960 -0.000 0.000 0.157 431 G HA3 0.322 4.282 3.960 -0.000 0.000 0.157 431 G C 0.333 175.320 174.900 0.145 0.000 1.468 431 G CA -0.253 44.933 45.100 0.143 0.000 1.058 431 G HN 0.685 nan 8.290 nan 0.000 0.581 432 Y N 1.162 121.476 120.300 0.022 0.000 2.133 432 Y HA 0.096 4.646 4.550 -0.000 0.000 0.287 432 Y C 2.943 178.847 175.900 0.006 0.000 1.134 432 Y CA 2.024 60.123 58.100 -0.002 0.000 1.133 432 Y CB -0.476 37.966 38.460 -0.030 0.000 0.987 432 Y HN 0.277 nan 8.280 nan 0.000 0.502 433 A N 0.012 122.910 122.820 0.130 0.000 2.225 433 A HA 0.057 4.377 4.320 -0.000 0.000 0.215 433 A C 2.025 179.601 177.584 -0.013 0.000 1.164 433 A CA 1.151 53.211 52.037 0.039 0.000 0.710 433 A CB -1.816 17.226 19.000 0.070 0.000 0.780 433 A HN 0.923 nan 8.150 nan 0.000 0.473 434 G N -1.309 107.486 108.800 -0.008 0.000 2.309 434 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.286 434 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.286 434 G C 0.223 175.121 174.900 -0.003 0.000 1.002 434 G CA 0.637 45.732 45.100 -0.009 0.000 0.786 434 G HN 0.836 nan 8.290 nan 0.000 0.511 435 V N -0.039 119.873 119.914 -0.003 0.000 2.539 435 V HA 0.409 4.529 4.120 -0.000 0.000 0.292 435 V C 0.780 176.852 176.094 -0.038 0.000 1.045 435 V CA -0.725 61.565 62.300 -0.016 0.000 0.945 435 V CB 1.856 33.669 31.823 -0.017 0.000 0.993 435 V HN 0.501 nan 8.190 nan 0.000 0.464 436 E N 3.781 123.961 120.200 -0.034 0.000 2.414 436 E HA -0.019 4.331 4.350 -0.000 0.000 0.263 436 E C -0.127 176.357 176.600 -0.194 0.000 1.000 436 E CA -0.271 56.093 56.400 -0.061 0.000 0.914 436 E CB 0.489 30.200 29.700 0.018 0.000 0.948 436 E HN 0.666 nan 8.360 nan 0.000 0.444 437 N N 3.788 122.210 118.700 -0.463 0.000 2.414 437 N HA -0.054 4.686 4.740 -0.000 0.000 0.256 437 N C 0.443 175.513 175.510 -0.733 0.000 1.029 437 N CA 0.036 52.640 53.050 -0.743 0.000 0.948 437 N CB 1.353 39.004 38.487 -1.394 0.000 1.102 437 N HN 0.713 nan 8.380 nan 0.000 0.496 438 E N 4.025 124.005 120.200 -0.366 0.000 2.265 438 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 438 E C 1.093 177.556 176.600 -0.229 0.000 0.996 438 E CA 0.688 56.985 56.400 -0.172 0.000 0.832 438 E CB 0.250 29.909 29.700 -0.068 0.000 0.756 438 E HN 0.678 nan 8.360 nan 0.000 0.491 439 L N 0.135 121.123 121.223 -0.391 0.000 2.191 439 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 439 L C 2.181 178.894 176.870 -0.263 0.000 1.103 439 L CA 0.536 55.221 54.840 -0.259 0.000 0.769 439 L CB -0.438 41.522 42.059 -0.164 0.000 0.908 439 L HN 0.124 nan 8.230 nan 0.000 0.438 440 F N -0.238 119.286 119.950 -0.709 0.000 2.287 440 F HA -0.172 4.355 4.527 -0.000 0.000 0.301 440 F C 1.170 176.571 175.800 -0.666 0.000 1.069 440 F CA 0.492 57.954 58.000 -0.896 0.000 1.372 440 F CB -0.981 37.283 39.000 -1.227 0.000 1.056 440 F HN -0.014 nan 8.300 nan 0.000 0.523 441 F N 0.654 120.693 119.950 0.149 0.000 2.701 441 F HA 0.384 4.911 4.527 -0.000 0.000 0.315 441 F C 0.569 176.419 175.800 0.084 0.000 1.277 441 F CA -0.783 57.294 58.000 0.128 0.000 1.180 441 F CB -0.199 38.861 39.000 0.100 0.000 1.273 441 F HN -0.370 nan 8.300 nan 0.000 0.532 442 R N 0.111 120.722 120.500 0.185 0.000 2.854 442 R HA 0.353 4.693 4.340 -0.000 0.000 0.271 442 R C 0.487 176.862 176.300 0.125 0.000 0.996 442 R CA -0.658 55.524 56.100 0.137 0.000 0.961 442 R CB 1.226 31.585 30.300 0.099 0.000 1.182 442 R HN 0.107 nan 8.270 nan 0.000 0.479 443 N N 1.299 120.058 118.700 0.098 0.000 2.627 443 N HA -0.094 4.646 4.740 -0.000 0.000 0.196 443 N C 0.300 175.855 175.510 0.075 0.000 1.268 443 N CA 0.565 53.664 53.050 0.083 0.000 0.904 443 N CB -0.130 38.395 38.487 0.064 0.000 1.016 443 N HN 0.615 nan 8.380 nan 0.000 0.448 444 N N -2.285 116.465 118.700 0.084 0.000 2.217 444 N HA 0.031 4.771 4.740 -0.000 0.000 0.239 444 N C -0.975 174.591 175.510 0.093 0.000 1.330 444 N CA -0.436 52.659 53.050 0.076 0.000 0.838 444 N CB 0.444 38.968 38.487 0.062 0.000 1.287 444 N HN -0.290 nan 8.380 nan 0.000 0.498 445 T N 1.596 116.221 114.554 0.118 0.000 2.786 445 T HA 0.361 4.711 4.350 -0.000 0.000 0.283 445 T C -0.885 173.888 174.700 0.123 0.000 0.992 445 T CA -0.436 61.760 62.100 0.159 0.000 0.954 445 T CB 1.811 70.805 68.868 0.211 0.000 0.934 445 T HN 0.226 nan 8.240 nan 0.000 0.440 446 M N 4.351 124.006 119.600 0.092 0.000 2.528 446 M HA 0.625 5.105 4.480 -0.000 0.000 0.321 446 M C -1.241 175.025 176.300 -0.057 0.000 1.153 446 M CA -0.921 54.400 55.300 0.034 0.000 0.951 446 M CB 1.309 33.928 32.600 0.032 0.000 1.705 446 M HN 0.349 nan 8.290 nan 0.000 0.451 447 M N 4.585 124.059 119.600 -0.210 0.000 2.478 447 M HA 0.459 4.939 4.480 -0.000 0.000 0.327 447 M C -1.051 174.938 176.300 -0.519 0.000 1.187 447 M CA -0.379 54.580 55.300 -0.568 0.000 1.022 447 M CB 1.209 33.126 32.600 -1.138 0.000 1.629 447 M HN 0.701 nan 8.290 nan 0.000 0.461 448 L N 2.969 123.829 121.223 -0.606 0.000 2.480 448 L HA 0.364 4.704 4.340 -0.000 0.000 0.253 448 L C -1.105 175.549 176.870 -0.360 0.000 1.324 448 L CA -0.347 54.291 54.840 -0.338 0.000 0.916 448 L CB 0.333 42.279 42.059 -0.187 0.000 1.160 448 L HN 0.473 nan 8.230 nan 0.000 0.503 449 F N 1.317 121.215 119.950 -0.087 0.000 2.578 449 F HA 0.470 4.997 4.527 -0.000 0.000 0.376 449 F C 1.314 177.084 175.800 -0.050 0.000 1.085 449 F CA 0.582 58.531 58.000 -0.086 0.000 1.260 449 F CB 0.595 39.544 39.000 -0.085 0.000 1.095 449 F HN 0.396 nan 8.300 nan 0.000 0.573 450 G N 2.291 111.165 108.800 0.123 0.000 2.327 450 G HA2 0.114 4.074 3.960 -0.000 0.000 0.291 450 G HA3 0.114 4.074 3.960 -0.000 0.000 0.291 450 G C -2.195 172.726 174.900 0.035 0.000 1.290 450 G CA -1.038 44.102 45.100 0.068 0.000 0.857 450 G HN 0.546 nan 8.290 nan 0.000 0.520 451 D N 0.525 120.939 120.400 0.023 0.000 2.225 451 D HA 0.484 5.124 4.640 -0.000 0.000 0.248 451 D C 1.651 177.952 176.300 0.001 0.000 1.096 451 D CA 0.349 54.354 54.000 0.008 0.000 0.863 451 D CB 1.802 42.608 40.800 0.010 0.000 1.156 451 D HN 0.653 nan 8.370 nan 0.000 0.450 452 A N 5.221 128.032 122.820 -0.015 0.000 1.944 452 A HA -0.287 4.033 4.320 -0.000 0.000 0.222 452 A C 2.020 179.614 177.584 0.016 0.000 1.237 452 A CA 2.132 54.159 52.037 -0.017 0.000 0.668 452 A CB -0.389 18.590 19.000 -0.036 0.000 0.830 452 A HN 0.737 nan 8.150 nan 0.000 0.471 453 K N -1.138 119.272 120.400 0.016 0.000 2.005 453 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 453 K C 2.165 178.786 176.600 0.035 0.000 1.044 453 K CA 1.418 57.724 56.287 0.032 0.000 0.942 453 K CB -0.190 32.326 32.500 0.026 0.000 0.727 453 K HN 0.208 nan 8.250 nan 0.000 0.439 454 K N 0.653 121.069 120.400 0.026 0.000 2.218 454 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 454 K C 1.944 178.563 176.600 0.031 0.000 1.046 454 K CA 1.564 57.867 56.287 0.026 0.000 0.933 454 K CB -0.141 32.372 32.500 0.022 0.000 0.728 454 K HN 0.177 nan 8.250 nan 0.000 0.454 455 M N -0.668 118.954 119.600 0.037 0.000 2.216 455 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 455 M C 1.587 177.930 176.300 0.071 0.000 1.080 455 M CA 1.782 57.110 55.300 0.046 0.000 1.153 455 M CB -0.447 32.175 32.600 0.035 0.000 1.356 455 M HN 0.105 nan 8.290 nan 0.000 0.432 456 T N 0.412 115.024 114.554 0.096 0.000 2.788 456 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 456 T C 1.605 176.333 174.700 0.048 0.000 1.044 456 T CA 1.756 63.924 62.100 0.112 0.000 1.139 456 T CB -0.445 68.503 68.868 0.133 0.000 0.867 456 T HN 0.531 nan 8.240 nan 0.000 0.454 457 E N 1.351 121.575 120.200 0.040 0.000 2.072 457 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 457 E C 2.442 179.047 176.600 0.008 0.000 0.985 457 E CA 0.915 57.328 56.400 0.022 0.000 0.801 457 E CB -0.162 29.553 29.700 0.024 0.000 0.750 457 E HN 0.612 nan 8.360 nan 0.000 0.452 458 Q N 0.167 119.974 119.800 0.012 0.000 2.297 458 Q HA -0.044 4.296 4.340 -0.000 0.000 0.204 458 Q C 2.137 178.128 176.000 -0.015 0.000 0.962 458 Q CA 0.697 56.500 55.803 0.001 0.000 0.879 458 Q CB 0.112 28.856 28.738 0.010 0.000 0.947 458 Q HN 0.356 nan 8.270 nan 0.000 0.462 459 I N -0.375 120.190 120.570 -0.008 0.000 2.333 459 I HA -0.183 3.987 4.170 -0.000 0.000 0.246 459 I C 2.102 178.180 176.117 -0.065 0.000 1.106 459 I CA 0.552 61.831 61.300 -0.034 0.000 1.411 459 I CB -0.143 37.852 38.000 -0.009 0.000 1.082 459 I HN 0.002 nan 8.210 nan 0.000 0.420 460 V N 0.954 120.837 119.914 -0.052 0.000 2.287 460 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 460 V C 2.543 178.603 176.094 -0.056 0.000 1.053 460 V CA 2.195 64.460 62.300 -0.059 0.000 1.027 460 V CB -0.836 30.965 31.823 -0.037 0.000 0.646 460 V HN 0.536 nan 8.190 nan 0.000 0.447 461 Q N 0.149 119.923 119.800 -0.043 0.000 2.045 461 Q HA -0.282 4.058 4.340 -0.000 0.000 0.206 461 Q C 2.241 178.204 176.000 -0.062 0.000 0.991 461 Q CA 2.494 58.272 55.803 -0.042 0.000 0.851 461 Q CB -0.334 28.387 28.738 -0.028 0.000 0.911 461 Q HN 0.618 nan 8.270 nan 0.000 0.418 462 A N 0.622 123.393 122.820 -0.081 0.000 1.933 462 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 462 A C 2.080 179.565 177.584 -0.164 0.000 1.175 462 A CA 1.630 53.591 52.037 -0.128 0.000 0.628 462 A CB -0.522 18.387 19.000 -0.152 0.000 0.814 462 A HN 0.512 nan 8.150 nan 0.000 0.444 463 M N -0.444 119.070 119.600 -0.142 0.000 2.229 463 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 463 M C 1.306 177.548 176.300 -0.096 0.000 1.063 463 M CA 0.805 56.023 55.300 -0.136 0.000 1.114 463 M CB -0.574 31.959 32.600 -0.112 0.000 1.387 463 M HN 0.627 nan 8.290 nan 0.000 0.420 464 N N 0.000 118.655 118.700 -0.076 0.000 1.763 464 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 464 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 464 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 464 N HN 0.000 nan 8.380 nan 0.000 0.667