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 1eob_1_B DATA FIRST_RESID 303 DATA SEQUENCE IIWGAYAQRN TEDHPPAYAP GYKTSVLRSP KNALISIAET LSEVTAPHFS DATA SEQUENCE ADKFGPKDND LILNYAKDGL PIGERVIVHG YVRDQFGRPV KNALVEVWQA DATA SEQUENCE NASGRYRHPN DQYIGAMDPN FGGCGRMLTD DNGYYVFRTI KPGPYPWRNR DATA SEQUENCE INEWRPAHIH FSLIADGWAQ RLISQFYFEG DTLIDSCPIL KTIPSEQQRR DATA SEQUENCE ALIALEDKSN FIEADSRCYR FDITLRGRRA TYFENDLT 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 303 I HA 0.000 nan 4.170 nan 0.000 0.288 303 I C 0.000 175.708 176.117 -0.681 0.000 1.063 303 I CA 0.000 60.942 61.300 -0.597 0.000 1.566 303 I CB 0.000 37.505 38.000 -0.825 0.000 1.214 304 I N 4.595 124.760 120.570 -0.673 0.000 2.306 304 I HA 0.228 4.398 4.170 0.001 0.000 0.288 304 I C -0.575 175.245 176.117 -0.495 0.000 1.036 304 I CA -0.207 60.819 61.300 -0.457 0.000 1.221 304 I CB 0.492 38.300 38.000 -0.321 0.000 1.385 304 I HN 0.417 nan 8.210 nan 0.000 0.472 305 W N 5.000 126.223 121.300 -0.128 0.000 2.190 305 W HA 0.461 5.121 4.660 0.000 0.000 0.330 305 W C 1.078 177.541 176.519 -0.095 0.000 1.299 305 W CA -0.057 57.215 57.345 -0.122 0.000 1.215 305 W CB 0.595 29.995 29.460 -0.100 0.000 1.147 305 W HN 0.507 nan 8.180 nan 0.000 0.563 306 G N 0.478 109.380 108.800 0.169 0.000 2.945 306 G HA2 0.664 4.624 3.960 0.001 0.000 0.156 306 G HA3 0.664 4.624 3.960 0.001 0.000 0.156 306 G C -0.809 174.152 174.900 0.102 0.000 1.375 306 G CA -0.523 44.638 45.100 0.101 0.000 1.039 306 G HN 0.694 nan 8.290 nan 0.000 0.586 307 A N -1.698 121.182 122.820 0.101 0.000 2.257 307 A HA 0.662 4.982 4.320 0.001 0.000 0.289 307 A C -0.939 176.701 177.584 0.093 0.000 1.095 307 A CA -0.498 51.616 52.037 0.128 0.000 0.836 307 A CB 0.200 19.294 19.000 0.156 0.000 1.111 307 A HN 0.448 nan 8.150 nan 0.000 0.497 308 Y N 0.166 120.549 120.300 0.138 0.000 2.397 308 Y HA 0.364 4.914 4.550 0.000 0.000 0.335 308 Y C 1.239 177.236 175.900 0.161 0.000 1.213 308 Y CA 0.841 59.031 58.100 0.150 0.000 1.391 308 Y CB 0.609 39.129 38.460 0.099 0.000 1.293 308 Y HN 0.813 nan 8.280 nan 0.000 0.557 309 A N 2.988 126.002 122.820 0.323 0.000 2.466 309 A HA 0.059 4.379 4.320 0.001 0.000 0.238 309 A C 0.179 177.881 177.584 0.196 0.000 1.074 309 A CA -0.561 51.631 52.037 0.259 0.000 0.774 309 A CB -0.028 19.127 19.000 0.259 0.000 1.015 309 A HN 0.792 nan 8.150 nan 0.000 0.498 310 Q N 0.875 120.766 119.800 0.151 0.000 2.300 310 Q HA 0.068 4.408 4.340 0.001 0.000 0.280 310 Q C 0.408 176.465 176.000 0.095 0.000 1.033 310 Q CA -0.057 55.814 55.803 0.114 0.000 0.903 310 Q CB 0.359 29.155 28.738 0.096 0.000 1.195 310 Q HN 0.684 nan 8.270 nan 0.000 0.386 311 R N 3.830 124.376 120.500 0.078 0.000 2.489 311 R HA -0.023 4.318 4.340 0.001 0.000 0.287 311 R C -0.447 175.910 176.300 0.095 0.000 1.053 311 R CA -0.194 55.952 56.100 0.077 0.000 1.036 311 R CB 0.414 30.727 30.300 0.021 0.000 0.966 311 R HN 0.562 nan 8.270 nan 0.000 0.432 312 N N 3.084 121.857 118.700 0.121 0.000 2.448 312 N HA -0.034 4.707 4.740 0.001 0.000 0.250 312 N C 0.627 176.230 175.510 0.155 0.000 1.136 312 N CA 0.124 53.236 53.050 0.104 0.000 0.953 312 N CB 1.174 39.698 38.487 0.062 0.000 1.251 312 N HN 0.751 nan 8.380 nan 0.000 0.502 313 T N 0.429 115.057 114.554 0.123 0.000 2.869 313 T HA -0.168 4.182 4.350 0.001 0.000 0.270 313 T C 1.006 175.778 174.700 0.120 0.000 1.082 313 T CA 1.268 63.446 62.100 0.129 0.000 1.123 313 T CB -0.128 68.786 68.868 0.078 0.000 0.856 313 T HN 0.555 nan 8.240 nan 0.000 0.499 314 E N 0.984 121.231 120.200 0.079 0.000 2.358 314 E HA -0.042 4.308 4.350 0.001 0.000 0.195 314 E C 1.114 177.723 176.600 0.015 0.000 1.010 314 E CA 0.732 57.161 56.400 0.047 0.000 0.856 314 E CB 0.022 29.741 29.700 0.032 0.000 0.795 314 E HN 0.570 nan 8.360 nan 0.000 0.504 315 D N -0.231 120.160 120.400 -0.016 0.000 2.328 315 D HA 0.051 4.691 4.640 0.001 0.000 0.221 315 D C 0.184 176.287 176.300 -0.328 0.000 1.072 315 D CA 0.457 54.363 54.000 -0.156 0.000 0.850 315 D CB 0.276 40.951 40.800 -0.210 0.000 0.922 315 D HN 0.187 nan 8.370 nan 0.000 0.516 316 H N -0.134 118.945 119.070 0.015 0.000 2.797 316 H HA 0.304 4.861 4.556 0.001 0.000 0.372 316 H C -2.246 173.092 175.328 0.017 0.000 1.168 316 H CA -1.629 54.428 56.048 0.014 0.000 1.163 316 H CB 2.181 31.948 29.762 0.008 0.000 1.778 316 H HN -0.142 nan 8.280 nan 0.000 0.551 317 P HA 0.085 nan 4.420 nan 0.000 0.272 317 P C -2.446 174.913 177.300 0.100 0.000 1.223 317 P CA -1.029 62.127 63.100 0.094 0.000 0.784 317 P CB 0.466 32.209 31.700 0.072 0.000 0.923 318 P HA 0.122 nan 4.420 nan 0.000 0.275 318 P C 0.466 177.826 177.300 0.100 0.000 1.266 318 P CA -0.292 62.864 63.100 0.093 0.000 0.793 318 P CB 0.609 32.368 31.700 0.099 0.000 1.074 319 A N 0.160 123.045 122.820 0.109 0.000 1.930 319 A HA -0.103 4.218 4.320 0.001 0.000 0.215 319 A C 0.923 178.604 177.584 0.162 0.000 1.176 319 A CA 0.987 53.092 52.037 0.115 0.000 0.632 319 A CB -1.146 17.911 19.000 0.095 0.000 0.819 319 A HN 0.614 nan 8.150 nan 0.000 0.445 320 Y N 0.562 120.887 120.300 0.042 0.000 2.425 320 Y HA 0.498 5.048 4.550 0.001 0.000 0.347 320 Y C -0.069 175.864 175.900 0.056 0.000 0.976 320 Y CA -1.151 56.971 58.100 0.038 0.000 1.190 320 Y CB 0.428 38.902 38.460 0.024 0.000 1.136 320 Y HN 0.212 nan 8.280 nan 0.000 0.517 321 A N 9.588 132.202 122.820 -0.345 0.000 2.815 321 A HA 0.385 4.705 4.320 0.001 0.000 0.318 321 A C -2.044 175.340 177.584 -0.333 0.000 1.186 321 A CA -1.376 50.503 52.037 -0.264 0.000 0.754 321 A CB 0.515 19.518 19.000 0.004 0.000 1.151 321 A HN 0.611 nan 8.150 nan 0.000 0.452 322 P HA -0.240 nan 4.420 nan 0.000 0.218 322 P C 1.644 178.869 177.300 -0.124 0.000 1.152 322 P CA 2.284 65.184 63.100 -0.333 0.000 0.857 322 P CB 0.077 31.620 31.700 -0.262 0.000 0.787 323 G N -1.605 107.158 108.800 -0.063 0.000 2.448 323 G HA2 -0.235 3.725 3.960 0.001 0.000 0.219 323 G HA3 -0.235 3.725 3.960 0.001 0.000 0.219 323 G C 0.386 175.350 174.900 0.108 0.000 1.127 323 G CA 0.216 45.322 45.100 0.011 0.000 0.766 323 G HN 0.306 nan 8.290 nan 0.000 0.552 324 Y N 1.888 122.171 120.300 -0.027 0.000 2.804 324 Y HA 0.435 4.986 4.550 0.001 0.000 0.330 324 Y C 1.457 177.365 175.900 0.015 0.000 1.092 324 Y CA -1.858 56.275 58.100 0.054 0.000 1.315 324 Y CB 0.011 38.516 38.460 0.076 0.000 1.188 324 Y HN 0.024 nan 8.280 nan 0.000 0.512 325 K N 0.890 121.261 120.400 -0.049 0.000 2.071 325 K HA -0.250 4.070 4.320 0.001 0.000 0.217 325 K C 1.747 178.206 176.600 -0.234 0.000 1.054 325 K CA 2.631 58.836 56.287 -0.138 0.000 0.937 325 K CB -0.312 32.135 32.500 -0.089 0.000 0.719 325 K HN 0.731 nan 8.250 nan 0.000 0.454 326 T N -0.903 113.426 114.554 -0.375 0.000 3.025 326 T HA -0.103 4.248 4.350 0.001 0.000 0.270 326 T C 1.889 176.386 174.700 -0.338 0.000 1.126 326 T CA 1.347 63.251 62.100 -0.327 0.000 1.105 326 T CB -0.315 68.380 68.868 -0.288 0.000 0.884 326 T HN 0.270 nan 8.240 nan 0.000 0.522 327 S N 0.691 116.122 115.700 -0.448 0.000 2.489 327 S HA 0.024 4.495 4.470 0.001 0.000 0.228 327 S C 1.903 176.482 174.600 -0.035 0.000 0.995 327 S CA 0.371 58.446 58.200 -0.209 0.000 0.934 327 S CB -0.718 62.403 63.200 -0.131 0.000 0.771 327 S HN 0.373 nan 8.310 nan 0.000 0.522 328 V N 1.838 121.729 119.914 -0.038 0.000 2.392 328 V HA -0.067 4.054 4.120 0.001 0.000 0.249 328 V C 2.243 178.406 176.094 0.114 0.000 1.059 328 V CA 1.750 64.127 62.300 0.128 0.000 1.051 328 V CB -0.672 31.202 31.823 0.085 0.000 0.658 328 V HN 0.541 nan 8.190 nan 0.000 0.455 329 L N -1.069 120.172 121.223 0.029 0.000 2.616 329 L HA 0.213 4.554 4.340 0.001 0.000 0.229 329 L C 1.568 178.444 176.870 0.010 0.000 1.110 329 L CA 0.306 55.156 54.840 0.017 0.000 0.884 329 L CB -0.000 42.057 42.059 -0.002 0.000 1.115 329 L HN 0.163 nan 8.230 nan 0.000 0.481 330 R N 0.099 120.602 120.500 0.005 0.000 2.700 330 R HA 0.184 4.524 4.340 0.001 0.000 0.377 330 R C -0.189 176.127 176.300 0.027 0.000 1.130 330 R CA -0.100 56.002 56.100 0.003 0.000 1.055 330 R CB 0.677 30.966 30.300 -0.020 0.000 1.387 330 R HN 0.121 nan 8.270 nan 0.000 0.580 331 S N 0.356 116.088 115.700 0.053 0.000 2.561 331 S HA 0.521 4.991 4.470 0.001 0.000 0.303 331 S C -2.261 172.366 174.600 0.045 0.000 1.110 331 S CA -1.528 56.717 58.200 0.074 0.000 1.034 331 S CB 2.027 65.322 63.200 0.158 0.000 1.010 331 S HN -0.015 nan 8.310 nan 0.000 0.482 332 P HA 0.176 nan 4.420 nan 0.000 0.267 332 P C 0.146 177.439 177.300 -0.011 0.000 1.200 332 P CA -0.358 62.746 63.100 0.008 0.000 0.772 332 P CB 0.852 32.558 31.700 0.010 0.000 0.855 333 K N 1.222 121.603 120.400 -0.030 0.000 2.262 333 K HA 0.062 4.382 4.320 0.001 0.000 0.200 333 K C 0.736 177.312 176.600 -0.041 0.000 1.049 333 K CA 0.644 56.895 56.287 -0.060 0.000 0.979 333 K CB -0.127 32.334 32.500 -0.066 0.000 0.773 333 K HN 0.204 nan 8.250 nan 0.000 0.474 334 N N 1.232 119.919 118.700 -0.022 0.000 2.513 334 N HA 0.232 4.972 4.740 0.001 0.000 0.274 334 N C -0.638 174.870 175.510 -0.003 0.000 1.189 334 N CA 0.147 53.190 53.050 -0.012 0.000 0.975 334 N CB 1.349 39.832 38.487 -0.006 0.000 1.157 334 N HN 0.375 nan 8.380 nan 0.000 0.465 335 A N 1.759 124.580 122.820 0.001 0.000 2.386 335 A HA 0.285 4.605 4.320 0.001 0.000 0.248 335 A C 0.532 178.123 177.584 0.011 0.000 1.082 335 A CA -0.365 51.677 52.037 0.009 0.000 0.789 335 A CB 0.066 19.072 19.000 0.011 0.000 1.025 335 A HN 0.637 nan 8.150 nan 0.000 0.490 336 L N 1.540 122.772 121.223 0.014 0.000 2.456 336 L HA 0.158 4.498 4.340 0.001 0.000 0.272 336 L C -0.065 176.815 176.870 0.016 0.000 1.189 336 L CA 0.197 55.045 54.840 0.014 0.000 0.846 336 L CB 0.271 42.337 42.059 0.011 0.000 1.111 336 L HN 0.524 nan 8.230 nan 0.000 0.475 337 I N 2.124 122.704 120.570 0.018 0.000 2.304 337 I HA 0.107 4.277 4.170 0.001 0.000 0.291 337 I C 0.267 176.399 176.117 0.025 0.000 1.018 337 I CA 0.026 61.339 61.300 0.021 0.000 1.260 337 I CB 1.186 39.198 38.000 0.020 0.000 1.390 337 I HN 0.594 nan 8.210 nan 0.000 0.475 338 S N 7.541 123.258 115.700 0.028 0.000 2.565 338 S HA 0.537 5.008 4.470 0.001 0.000 0.276 338 S C -0.086 174.537 174.600 0.039 0.000 1.326 338 S CA -0.440 57.780 58.200 0.034 0.000 1.045 338 S CB 0.699 63.921 63.200 0.037 0.000 0.918 338 S HN 0.521 nan 8.310 nan 0.000 0.505 339 I N -0.714 119.884 120.570 0.046 0.000 2.892 339 I HA 0.896 5.066 4.170 0.001 0.000 0.306 339 I C -0.310 175.844 176.117 0.061 0.000 1.078 339 I CA -1.625 59.705 61.300 0.050 0.000 1.032 339 I CB 1.802 39.832 38.000 0.050 0.000 1.229 339 I HN 0.551 nan 8.210 nan 0.000 0.435 340 A N 3.046 125.902 122.820 0.060 0.000 2.363 340 A HA 0.364 4.685 4.320 0.001 0.000 0.270 340 A C 0.029 177.661 177.584 0.079 0.000 1.121 340 A CA -0.342 51.737 52.037 0.070 0.000 0.800 340 A CB 0.079 19.115 19.000 0.061 0.000 1.052 340 A HN 0.835 nan 8.150 nan 0.000 0.493 341 E N 0.617 120.876 120.200 0.099 0.000 2.390 341 E HA 0.364 4.714 4.350 0.001 0.000 0.261 341 E C 0.566 177.226 176.600 0.100 0.000 1.076 341 E CA 0.432 56.900 56.400 0.114 0.000 0.905 341 E CB 0.743 30.539 29.700 0.159 0.000 0.984 341 E HN 0.811 nan 8.360 nan 0.000 0.427 342 T N -1.526 113.086 114.554 0.096 0.000 2.773 342 T HA 0.303 4.654 4.350 0.001 0.000 0.278 342 T C 1.120 175.873 174.700 0.088 0.000 1.011 342 T CA -0.860 61.287 62.100 0.079 0.000 1.014 342 T CB 0.315 69.217 68.868 0.058 0.000 1.293 342 T HN 0.368 nan 8.240 nan 0.000 0.554 343 L N 0.589 121.853 121.223 0.068 0.000 2.187 343 L HA -0.107 4.233 4.340 0.001 0.000 0.213 343 L C 2.972 179.877 176.870 0.058 0.000 1.100 343 L CA 1.288 56.169 54.840 0.067 0.000 0.765 343 L CB -0.724 41.362 42.059 0.045 0.000 0.904 343 L HN 0.733 nan 8.230 nan 0.000 0.437 344 S N -0.172 115.552 115.700 0.039 0.000 2.368 344 S HA -0.193 4.278 4.470 0.001 0.000 0.225 344 S C 1.775 176.409 174.600 0.056 0.000 1.030 344 S CA 1.456 59.661 58.200 0.008 0.000 0.999 344 S CB -0.140 63.057 63.200 -0.004 0.000 0.844 344 S HN 0.431 nan 8.310 nan 0.000 0.459 345 E N 0.717 120.987 120.200 0.117 0.000 2.285 345 E HA -0.016 4.334 4.350 0.001 0.000 0.194 345 E C 1.872 178.587 176.600 0.192 0.000 0.997 345 E CA 0.601 57.109 56.400 0.180 0.000 0.845 345 E CB -0.158 29.637 29.700 0.158 0.000 0.782 345 E HN 0.556 nan 8.360 nan 0.000 0.491 346 V N -1.712 118.326 119.914 0.207 0.000 3.647 346 V HA 0.210 4.330 4.120 0.001 0.000 0.279 346 V C 0.689 176.918 176.094 0.225 0.000 1.314 346 V CA 0.404 62.886 62.300 0.304 0.000 1.125 346 V CB -0.699 31.306 31.823 0.304 0.000 0.907 346 V HN 0.124 nan 8.190 nan 0.000 0.434 347 T N -1.294 113.345 114.554 0.142 0.000 2.945 347 T HA 0.898 5.248 4.350 0.001 0.000 0.286 347 T C -0.319 174.424 174.700 0.071 0.000 1.025 347 T CA 0.011 62.162 62.100 0.085 0.000 1.039 347 T CB 2.058 70.947 68.868 0.035 0.000 1.068 347 T HN 1.288 nan 8.240 nan 0.000 0.497 348 A N 1.800 124.622 122.820 0.002 0.000 2.612 348 A HA 0.820 5.140 4.320 0.001 0.000 0.293 348 A C -2.903 174.568 177.584 -0.188 0.000 1.075 348 A CA -1.518 50.522 52.037 0.004 0.000 0.680 348 A CB 0.497 19.563 19.000 0.111 0.000 1.279 348 A HN 0.800 nan 8.150 nan 0.000 0.411 349 P HA 0.328 nan 4.420 nan 0.000 0.272 349 P C -1.140 175.871 177.300 -0.483 0.000 1.240 349 P CA 0.153 63.059 63.100 -0.323 0.000 0.791 349 P CB 0.395 31.895 31.700 -0.334 0.000 0.978 350 H N 0.602 119.488 119.070 -0.307 0.000 2.489 350 H HA 0.380 4.936 4.556 0.001 0.000 0.343 350 H C -0.672 174.439 175.328 -0.360 0.000 1.086 350 H CA -0.218 55.731 56.048 -0.165 0.000 1.198 350 H CB 0.870 30.596 29.762 -0.061 0.000 1.490 350 H HN 0.289 nan 8.280 nan 0.000 0.504 351 F N 1.375 121.441 119.950 0.193 0.000 2.426 351 F HA 0.166 4.693 4.527 0.001 0.000 0.348 351 F C 0.760 176.638 175.800 0.130 0.000 1.124 351 F CA -0.853 57.228 58.000 0.135 0.000 1.008 351 F CB 1.482 40.606 39.000 0.208 0.000 1.139 351 F HN 0.340 nan 8.300 nan 0.000 0.452 352 S N 1.457 117.244 115.700 0.144 0.000 2.548 352 S HA 0.486 4.956 4.470 0.001 0.000 0.277 352 S C 0.980 175.601 174.600 0.036 0.000 1.315 352 S CA -0.363 57.891 58.200 0.090 0.000 1.050 352 S CB 1.591 64.799 63.200 0.014 0.000 0.918 352 S HN 0.823 nan 8.310 nan 0.000 0.497 353 A N 2.120 125.052 122.820 0.186 0.000 2.125 353 A HA -0.074 4.246 4.320 0.001 0.000 0.219 353 A C 1.736 179.395 177.584 0.125 0.000 1.156 353 A CA 1.185 53.417 52.037 0.324 0.000 0.671 353 A CB -0.671 18.518 19.000 0.315 0.000 0.794 353 A HN 0.912 nan 8.150 nan 0.000 0.459 354 D N 0.250 120.664 120.400 0.023 0.000 2.182 354 D HA -0.152 4.488 4.640 0.001 0.000 0.201 354 D C 1.606 177.867 176.300 -0.065 0.000 0.986 354 D CA 1.351 55.349 54.000 -0.003 0.000 0.847 354 D CB -0.131 40.663 40.800 -0.011 0.000 0.942 354 D HN 0.551 nan 8.370 nan 0.000 0.467 355 K N -0.289 119.979 120.400 -0.219 0.000 2.366 355 K HA -0.002 4.319 4.320 0.001 0.000 0.198 355 K C 0.340 176.772 176.600 -0.279 0.000 1.044 355 K CA 0.110 56.224 56.287 -0.289 0.000 0.973 355 K CB 0.127 32.386 32.500 -0.401 0.000 0.767 355 K HN 0.028 nan 8.250 nan 0.000 0.475 356 F N 1.216 121.199 119.950 0.054 0.000 2.399 356 F HA 0.276 4.804 4.527 0.001 0.000 0.342 356 F C 1.372 177.195 175.800 0.037 0.000 1.106 356 F CA -1.126 56.899 58.000 0.041 0.000 1.196 356 F CB 0.511 39.536 39.000 0.043 0.000 1.163 356 F HN -0.090 nan 8.300 nan 0.000 0.547 357 G N 2.440 111.380 108.800 0.232 0.000 2.537 357 G HA2 0.352 4.312 3.960 0.001 0.000 0.273 357 G HA3 0.352 4.312 3.960 0.001 0.000 0.273 357 G C -1.658 173.319 174.900 0.128 0.000 1.189 357 G CA -1.147 44.036 45.100 0.138 0.000 0.881 357 G HN 0.473 nan 8.290 nan 0.000 0.535 358 P HA -0.035 nan 4.420 nan 0.000 0.220 358 P C 0.796 178.139 177.300 0.072 0.000 1.148 358 P CA 1.136 64.284 63.100 0.080 0.000 0.803 358 P CB 0.371 32.110 31.700 0.064 0.000 0.782 359 K N -0.756 119.686 120.400 0.070 0.000 2.399 359 K HA 0.080 4.400 4.320 0.001 0.000 0.204 359 K C 0.869 177.507 176.600 0.063 0.000 1.023 359 K CA -0.155 56.171 56.287 0.065 0.000 1.127 359 K CB 0.133 32.669 32.500 0.059 0.000 0.856 359 K HN -0.103 nan 8.250 nan 0.000 0.514 360 D N 1.861 122.299 120.400 0.064 0.000 2.182 360 D HA -0.169 4.471 4.640 0.001 0.000 0.201 360 D C 1.245 177.550 176.300 0.009 0.000 0.986 360 D CA 1.148 55.172 54.000 0.041 0.000 0.847 360 D CB -0.002 40.831 40.800 0.054 0.000 0.942 360 D HN 0.325 nan 8.370 nan 0.000 0.467 361 N N -0.027 118.693 118.700 0.033 0.000 2.235 361 N HA -0.071 4.670 4.740 0.001 0.000 0.209 361 N C -0.636 174.969 175.510 0.158 0.000 1.122 361 N CA 0.046 53.142 53.050 0.077 0.000 0.845 361 N CB 0.426 38.968 38.487 0.092 0.000 1.004 361 N HN -0.096 nan 8.380 nan 0.000 0.499 362 D N 0.850 121.319 120.400 0.115 0.000 2.462 362 D HA 0.212 4.852 4.640 0.001 0.000 0.249 362 D C 0.530 176.898 176.300 0.113 0.000 1.117 362 D CA -0.577 53.500 54.000 0.129 0.000 0.900 362 D CB 0.817 41.675 40.800 0.096 0.000 1.039 362 D HN -0.106 nan 8.370 nan 0.000 0.516 363 L N 3.309 124.622 121.223 0.149 0.000 2.551 363 L HA 0.093 4.433 4.340 0.001 0.000 0.228 363 L C 2.087 179.043 176.870 0.145 0.000 1.153 363 L CA 0.732 55.618 54.840 0.076 0.000 0.851 363 L CB -0.289 41.840 42.059 0.117 0.000 0.959 363 L HN 0.549 nan 8.230 nan 0.000 0.451 364 I N -1.480 119.206 120.570 0.193 0.000 2.406 364 I HA -0.188 3.983 4.170 0.001 0.000 0.249 364 I C 1.759 177.967 176.117 0.153 0.000 1.122 364 I CA 1.163 62.588 61.300 0.208 0.000 1.431 364 I CB 0.045 38.133 38.000 0.146 0.000 1.087 364 I HN 0.208 nan 8.210 nan 0.000 0.424 365 L N 0.338 121.627 121.223 0.110 0.000 2.642 365 L HA 0.075 4.415 4.340 0.001 0.000 0.233 365 L C 1.822 178.737 176.870 0.075 0.000 1.077 365 L CA 0.095 54.986 54.840 0.085 0.000 0.879 365 L CB -0.413 41.686 42.059 0.066 0.000 1.151 365 L HN 0.268 nan 8.230 nan 0.000 0.495 366 N N -0.204 118.541 118.700 0.075 0.000 2.585 366 N HA -0.267 4.473 4.740 0.001 0.000 0.188 366 N C 1.096 176.680 175.510 0.124 0.000 1.102 366 N CA 1.378 54.474 53.050 0.076 0.000 0.920 366 N CB -0.235 38.288 38.487 0.060 0.000 0.963 366 N HN 0.409 nan 8.380 nan 0.000 0.447 367 Y N -0.387 119.888 120.300 -0.042 0.000 2.610 367 Y HA 0.533 5.084 4.550 0.001 0.000 0.254 367 Y C 0.219 176.118 175.900 -0.002 0.000 1.110 367 Y CA -0.762 57.312 58.100 -0.043 0.000 1.238 367 Y CB 0.298 38.695 38.460 -0.105 0.000 1.322 367 Y HN 0.173 nan 8.280 nan 0.000 0.547 368 A N 1.595 124.450 122.820 0.058 0.000 2.491 368 A HA 0.272 4.592 4.320 0.001 0.000 0.261 368 A C 0.641 178.197 177.584 -0.046 0.000 1.101 368 A CA -0.000 52.058 52.037 0.036 0.000 0.772 368 A CB 0.350 19.386 19.000 0.060 0.000 1.043 368 A HN 0.308 nan 8.150 nan 0.000 0.501 369 K N 1.517 121.882 120.400 -0.058 0.000 2.323 369 K HA 0.081 4.402 4.320 0.001 0.000 0.232 369 K C 0.549 177.130 176.600 -0.031 0.000 1.068 369 K CA 0.821 57.062 56.287 -0.077 0.000 0.892 369 K CB -0.313 32.121 32.500 -0.110 0.000 1.207 369 K HN 0.688 nan 8.250 nan 0.000 0.456 370 D N 0.289 120.681 120.400 -0.014 0.000 2.271 370 D HA 0.093 4.734 4.640 0.001 0.000 0.206 370 D C 1.043 177.349 176.300 0.009 0.000 0.967 370 D CA 0.728 54.727 54.000 -0.002 0.000 0.867 370 D CB 0.756 41.558 40.800 0.002 0.000 0.960 370 D HN 0.307 nan 8.370 nan 0.000 0.509 371 G N -0.448 108.365 108.800 0.021 0.000 2.731 371 G HA2 0.521 4.481 3.960 0.001 0.000 0.309 371 G HA3 0.521 4.481 3.960 0.001 0.000 0.309 371 G C -1.341 173.586 174.900 0.046 0.000 1.273 371 G CA -0.743 44.374 45.100 0.028 0.000 0.798 371 G HN -0.010 nan 8.290 nan 0.000 0.509 372 L N 1.240 122.491 121.223 0.047 0.000 2.399 372 L HA 0.396 4.737 4.340 0.001 0.000 0.266 372 L C -1.982 174.935 176.870 0.078 0.000 1.114 372 L CA -1.558 53.321 54.840 0.064 0.000 0.804 372 L CB 1.532 43.619 42.059 0.047 0.000 1.146 372 L HN 0.236 nan 8.230 nan 0.000 0.451 373 P HA 0.133 nan 4.420 nan 0.000 0.272 373 P C -0.817 176.499 177.300 0.026 0.000 1.223 373 P CA -0.311 62.860 63.100 0.119 0.000 0.784 373 P CB 0.482 32.326 31.700 0.239 0.000 0.923 374 I N 1.598 122.158 120.570 -0.016 0.000 2.395 374 I HA 0.589 4.759 4.170 0.001 0.000 0.289 374 I C 1.160 177.212 176.117 -0.108 0.000 1.023 374 I CA 0.635 61.907 61.300 -0.047 0.000 1.350 374 I CB -0.129 37.849 38.000 -0.037 0.000 1.409 374 I HN 0.641 nan 8.210 nan 0.000 0.507 375 G N 5.989 114.730 108.800 -0.098 0.000 2.369 375 G HA2 0.004 3.964 3.960 0.001 0.000 0.295 375 G HA3 0.004 3.964 3.960 0.001 0.000 0.295 375 G C -1.268 173.564 174.900 -0.114 0.000 1.298 375 G CA -0.931 44.089 45.100 -0.135 0.000 0.940 375 G HN 0.494 nan 8.290 nan 0.000 0.536 376 E N 0.870 120.989 120.200 -0.136 0.000 2.070 376 E HA 0.294 4.644 4.350 0.001 0.000 0.282 376 E C 0.299 176.836 176.600 -0.105 0.000 1.104 376 E CA -0.227 56.101 56.400 -0.121 0.000 0.876 376 E CB 0.642 30.257 29.700 -0.141 0.000 1.055 376 E HN 0.345 nan 8.360 nan 0.000 0.401 377 R N 2.084 122.535 120.500 -0.082 0.000 2.399 377 R HA 0.097 4.438 4.340 0.001 0.000 0.324 377 R C -0.086 176.167 176.300 -0.079 0.000 1.030 377 R CA -0.121 55.944 56.100 -0.059 0.000 0.984 377 R CB 0.021 30.291 30.300 -0.050 0.000 0.961 377 R HN 0.281 nan 8.270 nan 0.000 0.433 378 V N 1.082 120.970 119.914 -0.043 0.000 2.925 378 V HA 0.619 4.739 4.120 0.001 0.000 0.311 378 V C -0.224 175.849 176.094 -0.036 0.000 1.104 378 V CA -1.098 61.186 62.300 -0.028 0.000 0.954 378 V CB 2.149 34.017 31.823 0.076 0.000 1.022 378 V HN 0.545 nan 8.190 nan 0.000 0.427 379 I N 3.113 123.638 120.570 -0.075 0.000 2.412 379 I HA 0.661 4.831 4.170 0.001 0.000 0.296 379 I C -0.776 175.227 176.117 -0.191 0.000 0.987 379 I CA -0.990 60.209 61.300 -0.169 0.000 1.180 379 I CB 2.153 40.036 38.000 -0.196 0.000 1.340 379 I HN 0.474 nan 8.210 nan 0.000 0.455 380 V N 5.830 125.491 119.914 -0.423 0.000 2.531 380 V HA 0.483 4.603 4.120 0.001 0.000 0.301 380 V C -0.610 175.266 176.094 -0.363 0.000 1.034 380 V CA -0.502 61.575 62.300 -0.371 0.000 0.865 380 V CB 1.577 33.042 31.823 -0.596 0.000 0.995 380 V HN 0.923 nan 8.190 nan 0.000 0.424 381 H N 2.013 120.811 119.070 -0.453 0.000 2.960 381 H HA 0.987 5.543 4.556 0.000 0.000 0.338 381 H C -0.180 174.597 175.328 -0.918 0.000 1.261 381 H CA -0.525 55.001 56.048 -0.870 0.000 1.136 381 H CB 2.500 31.908 29.762 -0.590 0.000 1.875 381 H HN 0.979 nan 8.280 nan 0.000 0.550 382 G N -0.520 107.424 108.800 -1.428 0.000 2.333 382 G HA2 0.269 4.229 3.960 0.001 0.000 0.288 382 G HA3 0.269 4.229 3.960 0.001 0.000 0.288 382 G C -2.426 172.022 174.900 -0.753 0.000 1.286 382 G CA -1.056 43.541 45.100 -0.838 0.000 0.865 382 G HN 0.511 nan 8.290 nan 0.000 0.506 383 Y N -1.191 119.048 120.300 -0.101 0.000 2.485 383 Y HA 0.640 5.191 4.550 0.000 0.000 0.345 383 Y C 0.171 176.096 175.900 0.041 0.000 0.998 383 Y CA -0.894 57.228 58.100 0.037 0.000 1.059 383 Y CB 2.675 41.147 38.460 0.020 0.000 1.234 383 Y HN 0.349 nan 8.280 nan 0.000 0.461 384 V N 4.303 124.347 119.914 0.217 0.000 2.384 384 V HA 0.601 4.722 4.120 0.001 0.000 0.287 384 V C -0.271 175.886 176.094 0.105 0.000 1.020 384 V CA -0.909 61.449 62.300 0.096 0.000 0.850 384 V CB 1.064 32.923 31.823 0.059 0.000 0.987 384 V HN 0.745 nan 8.190 nan 0.000 0.436 385 R N 2.275 122.809 120.500 0.058 0.000 2.912 385 R HA 0.629 4.969 4.340 0.001 0.000 0.262 385 R C -1.321 175.000 176.300 0.036 0.000 1.057 385 R CA -1.007 55.126 56.100 0.055 0.000 0.981 385 R CB 1.914 32.234 30.300 0.033 0.000 1.201 385 R HN 0.818 nan 8.270 nan 0.000 0.484 386 D N -0.720 119.710 120.400 0.049 0.000 2.387 386 D HA -0.033 4.608 4.640 0.001 0.000 0.255 386 D C 0.810 177.090 176.300 -0.033 0.000 1.081 386 D CA -0.704 53.320 54.000 0.039 0.000 0.994 386 D CB 0.636 41.496 40.800 0.100 0.000 1.127 386 D HN 0.590 nan 8.370 nan 0.000 0.513 387 Q N -0.445 119.259 119.800 -0.159 0.000 2.308 387 Q HA -0.171 4.169 4.340 0.001 0.000 0.209 387 Q C 0.421 176.197 176.000 -0.373 0.000 0.985 387 Q CA 1.250 56.864 55.803 -0.315 0.000 0.881 387 Q CB -0.518 27.942 28.738 -0.464 0.000 0.917 387 Q HN 0.477 nan 8.270 nan 0.000 0.443 388 F N 0.258 120.241 119.950 0.056 0.000 2.692 388 F HA 0.393 4.920 4.527 0.001 0.000 0.303 388 F C 1.572 177.400 175.800 0.046 0.000 1.114 388 F CA 0.273 58.308 58.000 0.058 0.000 1.361 388 F CB 0.568 39.617 39.000 0.082 0.000 1.063 388 F HN 0.276 nan 8.300 nan 0.000 0.550 389 G N 0.421 109.294 108.800 0.122 0.000 2.199 389 G HA2 -0.306 3.654 3.960 0.001 0.000 0.254 389 G HA3 -0.306 3.654 3.960 0.001 0.000 0.254 389 G C 0.594 175.547 174.900 0.088 0.000 0.982 389 G CA -0.402 44.747 45.100 0.081 0.000 0.632 389 G HN 0.357 nan 8.290 nan 0.000 0.529 390 R N 1.733 122.312 120.500 0.131 0.000 2.491 390 R HA 0.365 4.705 4.340 0.001 0.000 0.283 390 R C -2.159 174.194 176.300 0.089 0.000 1.072 390 R CA -1.055 55.113 56.100 0.113 0.000 1.048 390 R CB 0.466 30.844 30.300 0.130 0.000 0.983 390 R HN 0.248 nan 8.270 nan 0.000 0.450 391 P HA 0.014 nan 4.420 nan 0.000 0.271 391 P C -0.492 176.867 177.300 0.098 0.000 1.218 391 P CA -0.150 63.013 63.100 0.105 0.000 0.780 391 P CB 0.830 32.601 31.700 0.119 0.000 0.901 392 V N 4.093 124.071 119.914 0.106 0.000 2.311 392 V HA 0.192 4.312 4.120 0.001 0.000 0.275 392 V C 0.737 176.896 176.094 0.108 0.000 1.022 392 V CA -0.426 61.930 62.300 0.093 0.000 0.830 392 V CB 0.349 32.220 31.823 0.081 0.000 1.012 392 V HN 0.451 nan 8.190 nan 0.000 0.452 393 K N 3.970 124.434 120.400 0.108 0.000 2.174 393 K HA 0.366 4.686 4.320 0.001 0.000 0.275 393 K C 0.537 177.216 176.600 0.133 0.000 1.015 393 K CA -0.506 55.854 56.287 0.121 0.000 0.933 393 K CB 0.331 32.900 32.500 0.115 0.000 1.025 393 K HN 0.609 nan 8.250 nan 0.000 0.463 394 N N -0.149 118.634 118.700 0.139 0.000 2.727 394 N HA -0.211 4.529 4.740 0.001 0.000 0.249 394 N C -0.971 174.642 175.510 0.171 0.000 1.048 394 N CA 0.989 54.138 53.050 0.164 0.000 0.714 394 N CB -1.001 37.604 38.487 0.197 0.000 0.959 394 N HN 0.730 nan 8.380 nan 0.000 0.544 395 A N 0.221 123.112 122.820 0.120 0.000 2.327 395 A HA 0.554 4.874 4.320 0.001 0.000 0.283 395 A C 0.448 178.060 177.584 0.046 0.000 1.127 395 A CA -0.573 51.522 52.037 0.097 0.000 0.810 395 A CB 0.844 19.882 19.000 0.062 0.000 1.066 395 A HN 0.302 nan 8.150 nan 0.000 0.492 396 L N 3.567 124.803 121.223 0.023 0.000 2.313 396 L HA 0.497 4.838 4.340 0.001 0.000 0.282 396 L C -0.620 176.176 176.870 -0.123 0.000 1.092 396 L CA 0.356 55.130 54.840 -0.109 0.000 0.831 396 L CB 0.780 42.653 42.059 -0.309 0.000 1.159 396 L HN 0.351 nan 8.230 nan 0.000 0.442 397 V N 5.595 125.411 119.914 -0.165 0.000 2.384 397 V HA 0.474 4.594 4.120 0.001 0.000 0.287 397 V C -0.257 175.739 176.094 -0.165 0.000 1.020 397 V CA -0.622 61.585 62.300 -0.155 0.000 0.850 397 V CB 1.399 33.077 31.823 -0.242 0.000 0.987 397 V HN 0.778 nan 8.190 nan 0.000 0.436 398 E N 3.334 123.495 120.200 -0.065 0.000 2.210 398 E HA 0.698 5.048 4.350 0.001 0.000 0.266 398 E C -1.008 175.660 176.600 0.115 0.000 0.883 398 E CA -0.632 55.757 56.400 -0.019 0.000 0.761 398 E CB 2.715 32.417 29.700 0.003 0.000 1.156 398 E HN 0.596 nan 8.360 nan 0.000 0.412 399 V N -0.166 119.772 119.914 0.039 0.000 3.001 399 V HA 0.879 5.000 4.120 0.001 0.000 0.314 399 V C -1.436 174.809 176.094 0.251 0.000 1.099 399 V CA -0.908 61.415 62.300 0.038 0.000 0.989 399 V CB 1.072 32.682 31.823 -0.354 0.000 1.040 399 V HN 0.872 nan 8.190 nan 0.000 0.434 400 W N 2.538 123.793 121.300 -0.076 0.000 3.363 400 W HA 0.837 5.497 4.660 0.001 0.000 0.306 400 W C -1.211 175.343 176.519 0.058 0.000 1.253 400 W CA -0.382 56.941 57.345 -0.037 0.000 1.195 400 W CB 1.017 30.440 29.460 -0.062 0.000 1.366 400 W HN 1.089 nan 8.180 nan 0.000 0.551 401 Q N 1.837 121.745 119.800 0.180 0.000 2.737 401 Q HA 0.807 5.147 4.340 0.001 0.000 0.307 401 Q C -1.341 174.597 176.000 -0.103 0.000 0.905 401 Q CA -1.176 54.625 55.803 -0.002 0.000 0.753 401 Q CB 1.569 30.251 28.738 -0.094 0.000 1.463 401 Q HN 0.969 nan 8.270 nan 0.000 0.455 402 A N 0.574 123.005 122.820 -0.649 0.000 2.246 402 A HA 0.483 4.804 4.320 0.001 0.000 0.291 402 A C -0.147 177.282 177.584 -0.259 0.000 1.103 402 A CA -0.178 51.385 52.037 -0.790 0.000 0.844 402 A CB 0.073 18.358 19.000 -1.191 0.000 1.136 402 A HN 0.869 nan 8.150 nan 0.000 0.500 403 N N -0.972 117.608 118.700 -0.199 0.000 2.443 403 N HA 0.420 5.160 4.740 0.001 0.000 0.294 403 N C 0.952 176.255 175.510 -0.346 0.000 1.289 403 N CA -0.086 52.727 53.050 -0.395 0.000 0.966 403 N CB 0.800 39.149 38.487 -0.230 0.000 1.122 403 N HN 0.496 nan 8.380 nan 0.000 0.569 404 A N -0.231 122.368 122.820 -0.368 0.000 2.125 404 A HA -0.067 4.253 4.320 0.001 0.000 0.219 404 A C 1.891 179.414 177.584 -0.101 0.000 1.156 404 A CA 1.071 52.968 52.037 -0.234 0.000 0.671 404 A CB -0.729 18.139 19.000 -0.220 0.000 0.794 404 A HN 0.635 nan 8.150 nan 0.000 0.459 405 S N -1.634 114.036 115.700 -0.050 0.000 2.558 405 S HA 0.348 4.818 4.470 0.001 0.000 0.217 405 S C 1.340 176.056 174.600 0.194 0.000 0.975 405 S CA 0.697 58.932 58.200 0.060 0.000 0.912 405 S CB 0.082 63.308 63.200 0.045 0.000 0.776 405 S HN 1.601 nan 8.310 nan 0.000 0.526 406 G N 1.916 110.779 108.800 0.104 0.000 2.149 406 G HA2 -0.247 3.714 3.960 0.001 0.000 0.235 406 G HA3 -0.247 3.714 3.960 0.001 0.000 0.235 406 G C -0.081 175.012 174.900 0.322 0.000 1.018 406 G CA -0.110 45.094 45.100 0.174 0.000 0.728 406 G HN 0.424 nan 8.290 nan 0.000 0.508 407 R N -0.254 120.357 120.500 0.185 0.000 2.387 407 R HA 0.683 5.024 4.340 0.001 0.000 0.314 407 R C -0.510 175.839 176.300 0.082 0.000 0.958 407 R CA -1.073 55.187 56.100 0.266 0.000 0.846 407 R CB 0.345 30.775 30.300 0.217 0.000 1.147 407 R HN 0.144 nan 8.270 nan 0.000 0.447 408 Y N 2.290 122.676 120.300 0.144 0.000 2.320 408 Y HA 0.339 4.889 4.550 0.000 0.000 0.324 408 Y C 0.872 176.839 175.900 0.111 0.000 1.190 408 Y CA -0.275 57.869 58.100 0.073 0.000 1.215 408 Y CB 1.213 39.649 38.460 -0.040 0.000 1.221 408 Y HN 0.398 nan 8.280 nan 0.000 0.486 409 R N 4.020 124.673 120.500 0.254 0.000 3.235 409 R HA 0.129 4.469 4.340 0.001 0.000 0.232 409 R C -1.339 175.053 176.300 0.153 0.000 1.475 409 R CA 0.050 56.234 56.100 0.140 0.000 1.405 409 R CB -0.503 29.800 30.300 0.005 0.000 1.266 409 R HN 0.688 nan 8.270 nan 0.000 0.650 410 H N 3.754 122.868 119.070 0.073 0.000 2.947 410 H HA 0.203 4.759 4.556 0.001 0.000 0.354 410 H C -2.055 173.290 175.328 0.029 0.000 1.085 410 H CA -1.858 54.200 56.048 0.017 0.000 1.253 410 H CB 2.539 32.285 29.762 -0.027 0.000 1.757 410 H HN 0.237 nan 8.280 nan 0.000 0.523 411 P HA -0.163 nan 4.420 nan 0.000 0.217 411 P C 0.353 177.771 177.300 0.196 0.000 1.151 411 P CA 1.335 64.470 63.100 0.059 0.000 0.849 411 P CB 0.359 32.019 31.700 -0.067 0.000 0.787 412 N N -0.401 118.544 118.700 0.409 0.000 2.449 412 N HA -0.028 4.713 4.740 0.001 0.000 0.191 412 N C 0.124 175.726 175.510 0.154 0.000 1.161 412 N CA -0.172 53.009 53.050 0.218 0.000 0.863 412 N CB -0.151 38.417 38.487 0.135 0.000 0.980 412 N HN 0.128 nan 8.380 nan 0.000 0.458 413 D N 0.819 121.340 120.400 0.202 0.000 2.373 413 D HA 0.112 4.752 4.640 0.001 0.000 0.227 413 D C 0.137 176.573 176.300 0.227 0.000 1.091 413 D CA -0.268 53.872 54.000 0.233 0.000 0.840 413 D CB 0.824 41.798 40.800 0.291 0.000 1.060 413 D HN -0.084 nan 8.370 nan 0.000 0.502 414 Q N 2.826 122.755 119.800 0.214 0.000 2.188 414 Q HA 0.015 4.355 4.340 0.001 0.000 0.212 414 Q C -0.275 175.841 176.000 0.193 0.000 0.846 414 Q CA -0.524 55.378 55.803 0.165 0.000 0.989 414 Q CB -0.073 28.734 28.738 0.115 0.000 1.114 414 Q HN 0.543 nan 8.270 nan 0.000 0.488 415 Y N 1.136 121.505 120.300 0.115 0.000 2.712 415 Y HA -0.122 4.428 4.550 0.001 0.000 0.333 415 Y C 1.422 177.357 175.900 0.059 0.000 1.225 415 Y CA -0.598 57.537 58.100 0.059 0.000 1.499 415 Y CB 0.494 39.002 38.460 0.081 0.000 1.288 415 Y HN 0.042 nan 8.280 nan 0.000 0.575 416 I N 4.448 124.721 120.570 -0.495 0.000 2.530 416 I HA -0.042 4.129 4.170 0.001 0.000 0.257 416 I C 1.419 177.151 176.117 -0.640 0.000 1.179 416 I CA 1.063 62.080 61.300 -0.471 0.000 1.440 416 I CB -0.999 36.817 38.000 -0.307 0.000 1.087 416 I HN 0.824 nan 8.210 nan 0.000 0.440 417 G N 0.912 108.919 108.800 -1.323 0.000 2.321 417 G HA2 0.274 4.234 3.960 0.001 0.000 0.237 417 G HA3 0.274 4.234 3.960 0.001 0.000 0.237 417 G C 0.128 174.907 174.900 -0.202 0.000 1.282 417 G CA 0.100 44.833 45.100 -0.613 0.000 0.886 417 G HN 0.610 nan 8.290 nan 0.000 0.528 418 A N 4.236 126.996 122.820 -0.101 0.000 2.477 418 A HA 0.481 4.801 4.320 0.001 0.000 0.246 418 A C 0.797 178.387 177.584 0.011 0.000 1.078 418 A CA -0.192 51.823 52.037 -0.037 0.000 0.770 418 A CB 0.232 19.216 19.000 -0.026 0.000 1.011 418 A HN 0.631 nan 8.150 nan 0.000 0.494 419 M N 1.855 121.475 119.600 0.033 0.000 2.242 419 M HA 0.147 4.627 4.480 0.001 0.000 0.344 419 M C -0.275 176.069 176.300 0.073 0.000 1.140 419 M CA -0.010 55.332 55.300 0.070 0.000 1.160 419 M CB 0.909 33.558 32.600 0.081 0.000 1.491 419 M HN 0.730 nan 8.290 nan 0.000 0.459 420 D N 4.809 125.275 120.400 0.109 0.000 2.441 420 D HA 0.298 4.938 4.640 0.001 0.000 0.231 420 D C -1.690 174.723 176.300 0.188 0.000 1.073 420 D CA -1.677 52.399 54.000 0.126 0.000 0.850 420 D CB 1.693 42.567 40.800 0.124 0.000 1.062 420 D HN 0.257 nan 8.370 nan 0.000 0.524 421 P HA -0.106 nan 4.420 nan 0.000 0.223 421 P C 0.097 177.529 177.300 0.220 0.000 1.144 421 P CA 0.852 64.055 63.100 0.170 0.000 0.783 421 P CB 0.360 32.118 31.700 0.098 0.000 0.771 422 N N -2.009 116.829 118.700 0.230 0.000 2.214 422 N HA 0.161 4.901 4.740 0.001 0.000 0.214 422 N C -0.589 175.158 175.510 0.394 0.000 1.132 422 N CA -0.336 52.862 53.050 0.247 0.000 0.856 422 N CB 0.069 38.649 38.487 0.155 0.000 1.020 422 N HN 0.062 nan 8.380 nan 0.000 0.509 423 F N -0.528 119.571 119.950 0.248 0.000 2.529 423 F HA 0.563 5.090 4.527 0.001 0.000 0.320 423 F C 0.936 176.701 175.800 -0.059 0.000 1.118 423 F CA -0.888 57.193 58.000 0.135 0.000 0.915 423 F CB 1.544 40.572 39.000 0.047 0.000 1.161 423 F HN -0.106 nan 8.300 nan 0.000 0.445 424 G N 1.703 109.978 108.800 -0.875 0.000 2.556 424 G HA2 0.361 4.322 3.960 0.001 0.000 0.209 424 G HA3 0.361 4.322 3.960 0.001 0.000 0.209 424 G C 0.982 175.417 174.900 -0.775 0.000 1.159 424 G CA 0.290 44.723 45.100 -1.111 0.000 0.828 424 G HN 1.715 nan 8.290 nan 0.000 0.553 425 G N -1.396 106.752 108.800 -1.086 0.000 2.134 425 G HA2 -0.079 3.882 3.960 0.001 0.000 0.209 425 G HA3 -0.079 3.882 3.960 0.001 0.000 0.209 425 G C 0.232 175.041 174.900 -0.152 0.000 0.993 425 G CA 0.422 45.236 45.100 -0.478 0.000 0.669 425 G HN 1.688 nan 8.290 nan 0.000 0.519 426 C N -1.092 118.082 119.300 -0.210 0.000 2.880 426 C HA 1.048 5.509 4.460 0.001 0.000 0.320 426 C C 0.559 175.496 174.990 -0.088 0.000 1.176 426 C CA 0.123 59.102 59.018 -0.066 0.000 1.390 426 C CB 1.655 29.363 27.740 -0.052 0.000 1.846 426 C HN 1.866 nan 8.230 nan 0.000 0.478 427 G N 1.961 110.715 108.800 -0.077 0.000 2.645 427 G HA2 0.957 4.918 3.960 0.001 0.000 0.292 427 G HA3 0.957 4.918 3.960 0.001 0.000 0.292 427 G C -1.657 173.158 174.900 -0.141 0.000 1.415 427 G CA -0.805 44.235 45.100 -0.100 0.000 0.785 427 G HN 1.398 nan 8.290 nan 0.000 0.483 428 R N -1.863 118.535 120.500 -0.170 0.000 2.690 428 R HA 0.780 5.121 4.340 0.001 0.000 0.269 428 R C -1.612 174.491 176.300 -0.330 0.000 1.037 428 R CA -0.942 55.010 56.100 -0.246 0.000 0.877 428 R CB 1.308 31.476 30.300 -0.220 0.000 1.255 428 R HN 0.585 nan 8.270 nan 0.000 0.467 429 M N 1.039 120.405 119.600 -0.390 0.000 2.880 429 M HA 0.483 4.963 4.480 0.001 0.000 0.269 429 M C -1.566 174.518 176.300 -0.360 0.000 1.248 429 M CA -0.655 54.423 55.300 -0.369 0.000 0.821 429 M CB 2.327 34.852 32.600 -0.125 0.000 1.650 429 M HN 0.440 nan 8.290 nan 0.000 0.479 430 L N 0.837 121.922 121.223 -0.230 0.000 2.365 430 L HA 0.714 5.055 4.340 0.001 0.000 0.273 430 L C -0.130 176.748 176.870 0.015 0.000 1.000 430 L CA -0.915 53.880 54.840 -0.074 0.000 0.819 430 L CB 2.381 44.461 42.059 0.035 0.000 1.284 430 L HN 0.876 nan 8.230 nan 0.000 0.418 431 T N -2.244 112.341 114.554 0.053 0.000 2.898 431 T HA 0.265 4.616 4.350 0.001 0.000 0.301 431 T C -0.180 174.592 174.700 0.120 0.000 1.049 431 T CA -0.913 61.245 62.100 0.096 0.000 1.095 431 T CB 1.160 70.092 68.868 0.106 0.000 0.976 431 T HN 0.611 nan 8.240 nan 0.000 0.539 432 D N 0.453 120.941 120.400 0.147 0.000 2.469 432 D HA 0.164 4.804 4.640 0.001 0.000 0.278 432 D C 0.697 177.086 176.300 0.148 0.000 1.231 432 D CA -0.760 53.330 54.000 0.150 0.000 1.075 432 D CB 0.052 40.953 40.800 0.167 0.000 1.121 432 D HN 0.452 nan 8.370 nan 0.000 0.571 433 D N -1.114 119.366 120.400 0.133 0.000 2.309 433 D HA -0.102 4.538 4.640 0.001 0.000 0.212 433 D C 0.544 176.925 176.300 0.135 0.000 0.968 433 D CA 0.736 54.809 54.000 0.121 0.000 0.882 433 D CB -0.130 40.729 40.800 0.098 0.000 0.918 433 D HN 0.334 nan 8.370 nan 0.000 0.503 434 N N -0.294 118.509 118.700 0.172 0.000 2.230 434 N HA 0.090 4.830 4.740 0.001 0.000 0.202 434 N C 1.322 177.015 175.510 0.306 0.000 1.119 434 N CA 0.518 53.698 53.050 0.216 0.000 0.851 434 N CB 1.394 40.027 38.487 0.244 0.000 0.990 434 N HN 0.172 nan 8.380 nan 0.000 0.497 435 G N 0.907 109.856 108.800 0.249 0.000 2.162 435 G HA2 -0.329 3.631 3.960 0.001 0.000 0.260 435 G HA3 -0.329 3.631 3.960 0.001 0.000 0.260 435 G C -0.128 174.921 174.900 0.249 0.000 0.976 435 G CA 0.146 45.391 45.100 0.242 0.000 0.655 435 G HN 0.474 nan 8.290 nan 0.000 0.533 436 Y N 1.247 121.566 120.300 0.031 0.000 2.346 436 Y HA 0.546 5.096 4.550 0.000 0.000 0.330 436 Y C 0.344 176.194 175.900 -0.084 0.000 1.178 436 Y CA -0.665 57.260 58.100 -0.291 0.000 1.331 436 Y CB 0.351 38.595 38.460 -0.360 0.000 1.253 436 Y HN 0.564 nan 8.280 nan 0.000 0.529 437 Y N 3.514 123.319 120.300 -0.824 0.000 2.553 437 Y HA 0.741 5.291 4.550 0.000 0.000 0.347 437 Y C -2.112 173.378 175.900 -0.685 0.000 1.019 437 Y CA -1.724 56.059 58.100 -0.529 0.000 1.032 437 Y CB 1.304 39.619 38.460 -0.241 0.000 1.284 437 Y HN 0.549 nan 8.280 nan 0.000 0.466 438 V N 5.186 124.979 119.914 -0.202 0.000 2.852 438 V HA 0.741 4.861 4.120 0.001 0.000 0.300 438 V C -2.042 174.164 176.094 0.187 0.000 1.205 438 V CA -0.804 61.401 62.300 -0.158 0.000 0.940 438 V CB 1.506 33.194 31.823 -0.224 0.000 1.047 438 V HN 1.065 nan 8.190 nan 0.000 0.429 439 F N 4.073 124.050 119.950 0.046 0.000 2.643 439 F HA 0.859 5.386 4.527 0.000 0.000 0.314 439 F C -0.854 174.991 175.800 0.076 0.000 1.096 439 F CA -1.148 56.894 58.000 0.070 0.000 0.953 439 F CB 1.679 40.740 39.000 0.103 0.000 1.345 439 F HN 0.627 nan 8.300 nan 0.000 0.468 440 R N 0.837 121.454 120.500 0.195 0.000 2.778 440 R HA 0.795 5.135 4.340 0.001 0.000 0.277 440 R C -1.227 175.216 176.300 0.238 0.000 0.977 440 R CA -0.255 55.897 56.100 0.087 0.000 0.950 440 R CB 2.061 32.407 30.300 0.077 0.000 1.165 440 R HN 1.090 nan 8.270 nan 0.000 0.474 441 T N 2.065 116.729 114.554 0.182 0.000 2.658 441 T HA 0.376 4.727 4.350 0.001 0.000 0.305 441 T C -1.709 173.093 174.700 0.170 0.000 1.551 441 T CA -0.642 61.631 62.100 0.289 0.000 0.985 441 T CB 0.842 69.963 68.868 0.422 0.000 1.731 441 T HN 0.299 nan 8.240 nan 0.000 0.486 442 I N 2.733 123.395 120.570 0.153 0.000 2.359 442 I HA 0.406 4.576 4.170 0.001 0.000 0.294 442 I C 0.501 176.522 176.117 -0.160 0.000 0.987 442 I CA -0.698 60.541 61.300 -0.103 0.000 1.225 442 I CB 1.444 39.200 38.000 -0.405 0.000 1.366 442 I HN 0.678 nan 8.210 nan 0.000 0.466 443 K N 8.517 128.791 120.400 -0.209 0.000 2.447 443 K HA 0.141 4.462 4.320 0.001 0.000 0.281 443 K C -2.203 174.192 176.600 -0.341 0.000 1.031 443 K CA -0.958 55.123 56.287 -0.344 0.000 1.019 443 K CB 0.472 32.686 32.500 -0.478 0.000 0.918 443 K HN 0.307 nan 8.250 nan 0.000 0.476 444 P HA 0.068 nan 4.420 nan 0.000 0.275 444 P C -0.307 176.861 177.300 -0.219 0.000 1.227 444 P CA -0.336 62.600 63.100 -0.273 0.000 0.781 444 P CB 1.114 32.650 31.700 -0.274 0.000 0.906 445 G N 2.927 111.640 108.800 -0.144 0.000 2.476 445 G HA2 0.456 4.416 3.960 0.001 0.000 0.286 445 G HA3 0.456 4.416 3.960 0.001 0.000 0.286 445 G C -2.639 172.300 174.900 0.066 0.000 1.177 445 G CA -1.550 43.529 45.100 -0.034 0.000 0.870 445 G HN 0.315 nan 8.290 nan 0.000 0.528 446 P HA 0.041 nan 4.420 nan 0.000 0.267 446 P C -1.208 176.302 177.300 0.351 0.000 1.201 446 P CA 0.247 63.519 63.100 0.287 0.000 0.775 446 P CB 0.327 32.211 31.700 0.308 0.000 0.854 447 Y N 3.846 124.267 120.300 0.202 0.000 2.326 447 Y HA 0.414 4.964 4.550 0.000 0.000 0.331 447 Y C -2.515 173.295 175.900 -0.150 0.000 0.962 447 Y CA -2.814 55.285 58.100 -0.002 0.000 1.167 447 Y CB 1.486 40.007 38.460 0.103 0.000 1.148 447 Y HN 0.269 nan 8.280 nan 0.000 0.463 448 P HA 0.161 nan 4.420 nan 0.000 0.280 448 P C -1.136 175.583 177.300 -0.968 0.000 1.244 448 P CA 0.162 62.351 63.100 -1.518 0.000 0.784 448 P CB 0.923 31.314 31.700 -2.180 0.000 0.913 449 W N 2.501 123.363 121.300 -0.730 0.000 3.075 449 W HA 0.503 5.162 4.660 -0.000 0.000 0.334 449 W C -1.435 174.948 176.519 -0.228 0.000 1.243 449 W CA -1.471 55.660 57.345 -0.358 0.000 1.170 449 W CB 0.797 30.234 29.460 -0.038 0.000 1.452 449 W HN 0.306 nan 8.180 nan 0.000 0.572 450 R N 2.857 123.286 120.500 -0.119 0.000 2.369 450 R HA 0.164 4.505 4.340 0.001 0.000 0.310 450 R C -0.117 175.956 176.300 -0.378 0.000 1.141 450 R CA 0.171 56.103 56.100 -0.279 0.000 1.116 450 R CB 0.007 30.231 30.300 -0.126 0.000 1.135 450 R HN 0.609 nan 8.270 nan 0.000 0.529 451 N N 2.089 120.334 118.700 -0.758 0.000 2.660 451 N HA 0.133 4.874 4.740 0.001 0.000 0.231 451 N C -0.317 174.960 175.510 -0.388 0.000 1.022 451 N CA 0.412 53.072 53.050 -0.650 0.000 1.178 451 N CB 0.570 38.390 38.487 -1.111 0.000 1.536 451 N HN 0.283 nan 8.380 nan 0.000 0.582 452 R N 0.254 120.514 120.500 -0.400 0.000 2.536 452 R HA 0.264 4.604 4.340 0.001 0.000 0.279 452 R C 0.929 177.078 176.300 -0.253 0.000 1.001 452 R CA -0.579 55.381 56.100 -0.234 0.000 1.027 452 R CB 1.010 31.208 30.300 -0.170 0.000 1.096 452 R HN 0.289 nan 8.270 nan 0.000 0.502 453 I N 1.429 121.902 120.570 -0.163 0.000 2.236 453 I HA -0.305 3.865 4.170 0.001 0.000 0.249 453 I C 0.894 176.919 176.117 -0.154 0.000 1.102 453 I CA 1.774 62.987 61.300 -0.145 0.000 1.365 453 I CB -0.189 37.763 38.000 -0.081 0.000 1.051 453 I HN 0.506 nan 8.210 nan 0.000 0.420 454 N N 0.991 119.632 118.700 -0.098 0.000 2.671 454 N HA 0.074 4.814 4.740 0.001 0.000 0.303 454 N C -0.459 175.068 175.510 0.030 0.000 1.351 454 N CA -0.079 52.975 53.050 0.006 0.000 0.991 454 N CB -0.178 38.382 38.487 0.121 0.000 1.307 454 N HN 0.283 nan 8.380 nan 0.000 0.512 455 E N -0.338 119.708 120.200 -0.256 0.000 2.313 455 E HA 0.304 4.654 4.350 0.001 0.000 0.272 455 E C -1.211 175.292 176.600 -0.162 0.000 1.038 455 E CA -0.145 56.094 56.400 -0.267 0.000 0.863 455 E CB 0.676 29.837 29.700 -0.898 0.000 1.060 455 E HN 0.113 nan 8.360 nan 0.000 0.402 456 W N 3.618 125.011 121.300 0.156 0.000 2.968 456 W HA 0.380 5.040 4.660 0.001 0.000 0.337 456 W C -0.519 176.203 176.519 0.338 0.000 1.060 456 W CA -0.830 56.667 57.345 0.254 0.000 1.240 456 W CB 1.090 30.605 29.460 0.092 0.000 1.370 456 W HN 0.221 nan 8.180 nan 0.000 0.459 457 R N 3.745 124.544 120.500 0.498 0.000 2.491 457 R HA 0.292 4.632 4.340 0.001 0.000 0.283 457 R C -2.079 174.409 176.300 0.314 0.000 1.072 457 R CA -2.020 54.228 56.100 0.246 0.000 1.048 457 R CB -0.078 30.230 30.300 0.014 0.000 0.983 457 R HN 0.177 nan 8.270 nan 0.000 0.450 458 P HA 0.077 nan 4.420 nan 0.000 0.274 458 P C -0.608 176.933 177.300 0.401 0.000 1.256 458 P CA -0.437 62.831 63.100 0.281 0.000 0.795 458 P CB 0.508 32.329 31.700 0.201 0.000 1.038 459 A N 2.100 125.109 122.820 0.316 0.000 2.540 459 A HA 0.281 4.601 4.320 0.001 0.000 0.239 459 A C 0.592 178.388 177.584 0.354 0.000 1.061 459 A CA 0.584 52.772 52.037 0.251 0.000 0.758 459 A CB -0.777 18.273 19.000 0.084 0.000 0.991 459 A HN 0.875 nan 8.150 nan 0.000 0.502 460 H N -0.466 118.579 119.070 -0.042 0.000 3.037 460 H HA 0.616 5.172 4.556 0.000 0.000 0.336 460 H C -1.965 173.011 175.328 -0.587 0.000 1.323 460 H CA -1.216 54.566 56.048 -0.443 0.000 1.159 460 H CB 0.755 30.066 29.762 -0.753 0.000 1.882 460 H HN 0.467 nan 8.280 nan 0.000 0.535 461 I N 2.353 122.286 120.570 -1.060 0.000 2.465 461 I HA 0.191 4.361 4.170 0.001 0.000 0.291 461 I C -0.124 175.352 176.117 -1.068 0.000 1.014 461 I CA -0.693 59.988 61.300 -1.031 0.000 1.093 461 I CB 1.779 39.129 38.000 -1.084 0.000 1.267 461 I HN 0.452 nan 8.210 nan 0.000 0.431 462 H N 6.422 124.921 119.070 -0.952 0.000 2.610 462 H HA 0.372 4.929 4.556 0.001 0.000 0.336 462 H C -0.908 173.833 175.328 -0.978 0.000 1.087 462 H CA 0.192 55.474 56.048 -1.276 0.000 1.405 462 H CB 1.225 29.445 29.762 -2.569 0.000 1.460 462 H HN 0.431 nan 8.280 nan 0.000 0.538 463 F N -0.002 119.593 119.950 -0.593 0.000 2.599 463 F HA 0.542 5.069 4.527 0.000 0.000 0.311 463 F C -0.707 175.080 175.800 -0.023 0.000 1.076 463 F CA -1.016 56.846 58.000 -0.229 0.000 0.937 463 F CB 1.816 40.763 39.000 -0.088 0.000 1.282 463 F HN 0.331 nan 8.300 nan 0.000 0.460 464 S N 2.713 118.556 115.700 0.237 0.000 2.547 464 S HA 0.852 5.322 4.470 0.001 0.000 0.281 464 S C -1.847 172.826 174.600 0.121 0.000 1.118 464 S CA -0.465 57.822 58.200 0.145 0.000 0.947 464 S CB 1.335 64.650 63.200 0.191 0.000 1.053 464 S HN 0.691 nan 8.310 nan 0.000 0.482 465 L N 4.248 125.512 121.223 0.069 0.000 2.386 465 L HA 0.675 5.016 4.340 0.001 0.000 0.271 465 L C -0.887 175.977 176.870 -0.010 0.000 0.993 465 L CA -0.224 54.637 54.840 0.034 0.000 0.819 465 L CB 1.941 44.038 42.059 0.063 0.000 1.294 465 L HN 0.675 nan 8.230 nan 0.000 0.414 466 I N 2.376 122.951 120.570 0.007 0.000 2.439 466 I HA 0.666 4.837 4.170 0.001 0.000 0.283 466 I C 0.112 176.288 176.117 0.098 0.000 1.023 466 I CA -0.193 61.145 61.300 0.063 0.000 1.100 466 I CB 1.694 39.785 38.000 0.152 0.000 1.238 466 I HN 0.792 nan 8.210 nan 0.000 0.445 467 A N 4.897 127.761 122.820 0.074 0.000 3.596 467 A HA 0.405 4.725 4.320 0.001 0.000 0.189 467 A C 0.896 178.527 177.584 0.079 0.000 1.478 467 A CA -0.021 52.064 52.037 0.080 0.000 1.680 467 A CB 0.227 19.260 19.000 0.056 0.000 1.562 467 A HN 0.631 nan 8.150 nan 0.000 0.575 468 D N -0.250 120.197 120.400 0.078 0.000 2.249 468 D HA 0.159 4.799 4.640 0.001 0.000 0.205 468 D C 0.699 177.063 176.300 0.106 0.000 0.962 468 D CA 1.215 55.265 54.000 0.083 0.000 0.860 468 D CB 0.184 41.045 40.800 0.102 0.000 0.955 468 D HN 0.457 nan 8.370 nan 0.000 0.505 469 G N -0.604 108.240 108.800 0.073 0.000 2.542 469 G HA2 0.161 4.121 3.960 0.001 0.000 0.311 469 G HA3 0.161 4.121 3.960 0.001 0.000 0.311 469 G C -0.039 174.845 174.900 -0.026 0.000 1.298 469 G CA -0.739 44.366 45.100 0.009 0.000 0.973 469 G HN 0.102 nan 8.290 nan 0.000 0.487 470 W N 1.930 123.142 121.300 -0.146 0.000 2.350 470 W HA -0.169 4.492 4.660 0.001 0.000 0.289 470 W C 1.989 178.401 176.519 -0.179 0.000 1.215 470 W CA 1.224 58.497 57.345 -0.120 0.000 1.236 470 W CB 0.208 29.627 29.460 -0.069 0.000 1.130 470 W HN 0.601 nan 8.180 nan 0.000 0.541 471 A N 0.197 122.897 122.820 -0.200 0.000 2.125 471 A HA -0.236 4.084 4.320 0.001 0.000 0.219 471 A C 1.769 179.101 177.584 -0.419 0.000 1.156 471 A CA 1.533 53.373 52.037 -0.327 0.000 0.671 471 A CB -0.646 18.156 19.000 -0.330 0.000 0.794 471 A HN 0.536 nan 8.150 nan 0.000 0.459 472 Q N -1.149 118.372 119.800 -0.465 0.000 2.424 472 Q HA 0.038 4.379 4.340 0.001 0.000 0.204 472 Q C 0.641 176.483 176.000 -0.263 0.000 0.933 472 Q CA -0.289 55.320 55.803 -0.322 0.000 0.929 472 Q CB 0.079 28.669 28.738 -0.247 0.000 1.037 472 Q HN 0.461 nan 8.270 nan 0.000 0.511 473 R N 1.762 122.028 120.500 -0.390 0.000 2.526 473 R HA -0.012 4.328 4.340 0.001 0.000 0.319 473 R C -1.217 174.907 176.300 -0.294 0.000 0.888 473 R CA 0.497 56.337 56.100 -0.434 0.000 1.127 473 R CB -0.286 29.504 30.300 -0.851 0.000 0.888 473 R HN 0.018 nan 8.270 nan 0.000 0.410 474 L N 5.526 126.640 121.223 -0.181 0.000 2.455 474 L HA 0.619 4.959 4.340 0.001 0.000 0.264 474 L C -1.385 175.418 176.870 -0.112 0.000 0.968 474 L CA -0.516 54.251 54.840 -0.123 0.000 0.827 474 L CB 1.800 43.837 42.059 -0.037 0.000 1.317 474 L HN 0.684 nan 8.230 nan 0.000 0.407 475 I N 3.160 123.636 120.570 -0.156 0.000 2.582 475 I HA 0.719 4.889 4.170 0.001 0.000 0.292 475 I C -0.368 175.529 176.117 -0.367 0.000 1.066 475 I CA -0.184 60.986 61.300 -0.215 0.000 1.053 475 I CB 2.196 40.155 38.000 -0.069 0.000 1.241 475 I HN 0.742 nan 8.210 nan 0.000 0.421 476 S N 4.018 119.253 115.700 -0.775 0.000 2.815 476 S HA 0.579 5.049 4.470 0.001 0.000 0.296 476 S C -2.025 171.998 174.600 -0.962 0.000 1.224 476 S CA -0.514 57.220 58.200 -0.777 0.000 0.938 476 S CB 1.927 64.737 63.200 -0.649 0.000 1.285 476 S HN 0.629 nan 8.310 nan 0.000 0.549 477 Q N 0.310 119.748 119.800 -0.603 0.000 2.340 477 Q HA 0.569 4.909 4.340 0.001 0.000 0.276 477 Q C -1.715 174.086 176.000 -0.333 0.000 1.048 477 Q CA -0.691 54.758 55.803 -0.590 0.000 0.832 477 Q CB 2.142 30.417 28.738 -0.772 0.000 1.373 477 Q HN 0.572 nan 8.270 nan 0.000 0.409 478 F N -0.844 118.743 119.950 -0.605 0.000 2.561 478 F HA 0.781 5.308 4.527 0.000 0.000 0.321 478 F C -1.442 173.686 175.800 -1.119 0.000 1.065 478 F CA -0.941 56.546 58.000 -0.856 0.000 0.934 478 F CB 0.822 38.897 39.000 -1.542 0.000 1.215 478 F HN 0.425 nan 8.300 nan 0.000 0.471 479 Y N 0.485 120.660 120.300 -0.207 0.000 2.650 479 Y HA 0.692 5.243 4.550 0.001 0.000 0.331 479 Y C -1.043 174.621 175.900 -0.393 0.000 1.082 479 Y CA -1.617 56.339 58.100 -0.239 0.000 1.171 479 Y CB 1.230 39.654 38.460 -0.060 0.000 1.326 479 Y HN 0.461 nan 8.280 nan 0.000 0.513 480 F N 0.195 120.209 119.950 0.107 0.000 2.436 480 F HA 0.288 4.815 4.527 0.000 0.000 0.340 480 F C 0.376 176.245 175.800 0.115 0.000 1.113 480 F CA -1.284 56.700 58.000 -0.026 0.000 1.022 480 F CB 1.139 39.982 39.000 -0.262 0.000 1.128 480 F HN 0.416 nan 8.300 nan 0.000 0.466 481 E N 1.681 122.091 120.200 0.349 0.000 2.608 481 E HA 0.224 4.574 4.350 0.001 0.000 0.259 481 E C 1.198 177.947 176.600 0.249 0.000 0.951 481 E CA 1.205 57.773 56.400 0.280 0.000 0.945 481 E CB 0.213 30.088 29.700 0.292 0.000 0.916 481 E HN 0.941 nan 8.360 nan 0.000 0.477 482 G N 4.142 113.040 108.800 0.164 0.000 2.241 482 G HA2 -0.283 3.677 3.960 0.001 0.000 0.244 482 G HA3 -0.283 3.677 3.960 0.001 0.000 0.244 482 G C 0.114 175.076 174.900 0.104 0.000 0.998 482 G CA 0.133 45.308 45.100 0.124 0.000 0.621 482 G HN 0.729 nan 8.290 nan 0.000 0.519 483 D N 1.849 122.326 120.400 0.129 0.000 2.412 483 D HA 0.309 4.949 4.640 0.001 0.000 0.257 483 D C 2.083 178.419 176.300 0.059 0.000 1.217 483 D CA 0.930 54.992 54.000 0.103 0.000 0.897 483 D CB 0.832 41.727 40.800 0.158 0.000 1.132 483 D HN 0.433 nan 8.370 nan 0.000 0.493 484 T N 1.469 116.044 114.554 0.034 0.000 3.007 484 T HA -0.093 4.258 4.350 0.001 0.000 0.270 484 T C 2.085 176.787 174.700 0.004 0.000 1.107 484 T CA 0.424 62.531 62.100 0.012 0.000 1.118 484 T CB -0.107 68.758 68.868 -0.004 0.000 0.889 484 T HN 0.426 nan 8.240 nan 0.000 0.506 485 L N -0.073 121.162 121.223 0.020 0.000 2.465 485 L HA 0.225 4.565 4.340 0.001 0.000 0.224 485 L C 2.422 179.291 176.870 -0.001 0.000 1.145 485 L CA 0.434 55.293 54.840 0.032 0.000 0.834 485 L CB -0.511 41.600 42.059 0.086 0.000 0.944 485 L HN 0.268 nan 8.230 nan 0.000 0.451 486 I N 0.051 120.598 120.570 -0.038 0.000 2.286 486 I HA -0.293 3.878 4.170 0.001 0.000 0.248 486 I C 1.673 177.718 176.117 -0.120 0.000 1.115 486 I CA 1.265 62.479 61.300 -0.144 0.000 1.392 486 I CB -0.255 37.663 38.000 -0.135 0.000 1.065 486 I HN 0.307 nan 8.210 nan 0.000 0.418 487 D N 0.097 120.462 120.400 -0.059 0.000 2.371 487 D HA -0.054 4.586 4.640 0.001 0.000 0.221 487 D C 1.683 177.965 176.300 -0.030 0.000 0.986 487 D CA 1.177 55.151 54.000 -0.044 0.000 0.899 487 D CB 0.154 40.940 40.800 -0.024 0.000 0.902 487 D HN 0.405 nan 8.370 nan 0.000 0.530 488 S N -0.967 114.722 115.700 -0.018 0.000 2.780 488 S HA 0.064 4.534 4.470 0.001 0.000 0.248 488 S C 0.600 175.220 174.600 0.032 0.000 1.036 488 S CA -0.679 57.525 58.200 0.008 0.000 1.061 488 S CB -0.322 62.891 63.200 0.021 0.000 1.037 488 S HN 0.184 nan 8.310 nan 0.000 0.584 489 C N 4.086 123.391 119.300 0.009 0.000 2.555 489 C HA 0.487 4.947 4.460 0.001 0.000 0.385 489 C C -1.130 173.882 174.990 0.037 0.000 1.296 489 C CA -1.464 57.582 59.018 0.047 0.000 1.757 489 C CB 0.416 28.129 27.740 -0.044 0.000 2.445 489 C HN 0.349 nan 8.230 nan 0.000 0.571 490 P HA -0.093 nan 4.420 nan 0.000 0.218 490 P C 1.462 178.779 177.300 0.028 0.000 1.149 490 P CA 1.527 64.687 63.100 0.100 0.000 0.817 490 P CB 0.068 31.873 31.700 0.175 0.000 0.785 491 I N -1.479 119.067 120.570 -0.041 0.000 2.202 491 I HA -0.192 3.978 4.170 0.001 0.000 0.242 491 I C 2.139 178.144 176.117 -0.185 0.000 1.091 491 I CA 1.005 62.130 61.300 -0.293 0.000 1.368 491 I CB -0.564 37.142 38.000 -0.489 0.000 1.058 491 I HN -0.063 nan 8.210 nan 0.000 0.410 492 L N 1.086 122.216 121.223 -0.155 0.000 2.141 492 L HA -0.147 4.194 4.340 0.001 0.000 0.209 492 L C 2.130 178.939 176.870 -0.101 0.000 1.094 492 L CA 1.831 56.575 54.840 -0.160 0.000 0.763 492 L CB -0.610 41.253 42.059 -0.328 0.000 0.908 492 L HN 0.055 nan 8.230 nan 0.000 0.437 493 K N -1.048 119.308 120.400 -0.074 0.000 2.504 493 K HA -0.040 4.280 4.320 0.001 0.000 0.195 493 K C 1.726 178.313 176.600 -0.020 0.000 1.036 493 K CA 1.093 57.356 56.287 -0.040 0.000 0.984 493 K CB -0.181 32.306 32.500 -0.022 0.000 0.788 493 K HN 0.587 nan 8.250 nan 0.000 0.488 494 T N -0.772 113.768 114.554 -0.024 0.000 2.962 494 T HA -0.010 4.340 4.350 0.001 0.000 0.270 494 T C 0.910 175.616 174.700 0.011 0.000 1.088 494 T CA 0.373 62.475 62.100 0.004 0.000 1.127 494 T CB -0.310 68.566 68.868 0.012 0.000 0.883 494 T HN 0.017 nan 8.240 nan 0.000 0.493 495 I N 3.035 123.603 120.570 -0.003 0.000 2.452 495 I HA 0.171 4.341 4.170 0.001 0.000 0.287 495 I C -1.384 174.733 176.117 -0.001 0.000 1.079 495 I CA -2.249 59.052 61.300 0.003 0.000 1.387 495 I CB 1.481 39.477 38.000 -0.007 0.000 1.404 495 I HN -0.009 nan 8.210 nan 0.000 0.522 496 P HA -0.128 nan 4.420 nan 0.000 0.213 496 P C 0.288 177.587 177.300 -0.001 0.000 1.170 496 P CA 1.024 64.128 63.100 0.007 0.000 0.902 496 P CB 0.111 31.820 31.700 0.016 0.000 0.789 497 S N -1.357 114.338 115.700 -0.007 0.000 2.646 497 S HA 0.236 4.706 4.470 0.001 0.000 0.276 497 S C 1.180 175.774 174.600 -0.010 0.000 1.222 497 S CA -0.496 57.699 58.200 -0.008 0.000 1.014 497 S CB 1.769 64.962 63.200 -0.011 0.000 0.991 497 S HN -0.105 nan 8.310 nan 0.000 0.533 498 E N 1.094 121.290 120.200 -0.007 0.000 2.107 498 E HA -0.164 4.186 4.350 0.001 0.000 0.191 498 E C 2.194 178.793 176.600 -0.003 0.000 0.982 498 E CA 1.842 58.238 56.400 -0.007 0.000 0.809 498 E CB -0.394 29.303 29.700 -0.005 0.000 0.756 498 E HN 0.881 nan 8.360 nan 0.000 0.459 499 Q N -0.367 119.431 119.800 -0.002 0.000 2.170 499 Q HA -0.175 4.165 4.340 0.001 0.000 0.203 499 Q C 1.938 177.939 176.000 0.002 0.000 0.976 499 Q CA 1.122 56.926 55.803 0.001 0.000 0.858 499 Q CB -0.220 28.516 28.738 -0.003 0.000 0.907 499 Q HN 0.180 nan 8.270 nan 0.000 0.433 500 Q N 0.941 120.736 119.800 -0.009 0.000 2.172 500 Q HA 0.002 4.342 4.340 0.001 0.000 0.200 500 Q C 2.027 178.037 176.000 0.016 0.000 0.964 500 Q CA 1.086 56.881 55.803 -0.013 0.000 0.855 500 Q CB 0.013 28.722 28.738 -0.048 0.000 0.918 500 Q HN 0.493 nan 8.270 nan 0.000 0.444 501 R N 0.120 120.626 120.500 0.009 0.000 2.081 501 R HA -0.036 4.304 4.340 0.001 0.000 0.235 501 R C 2.244 178.570 176.300 0.043 0.000 1.131 501 R CA 0.987 57.093 56.100 0.010 0.000 0.960 501 R CB -0.128 30.156 30.300 -0.027 0.000 0.856 501 R HN 0.128 nan 8.270 nan 0.000 0.436 502 R N 0.211 120.735 120.500 0.041 0.000 2.189 502 R HA 0.001 4.341 4.340 0.001 0.000 0.223 502 R C 1.997 178.364 176.300 0.111 0.000 1.092 502 R CA 0.904 57.044 56.100 0.066 0.000 0.989 502 R CB -0.098 30.229 30.300 0.045 0.000 0.876 502 R HN 0.190 nan 8.270 nan 0.000 0.457 503 A N 0.602 123.486 122.820 0.107 0.000 2.172 503 A HA -0.024 4.296 4.320 0.001 0.000 0.216 503 A C 1.639 179.404 177.584 0.301 0.000 1.154 503 A CA 0.794 52.912 52.037 0.135 0.000 0.701 503 A CB -0.102 18.941 19.000 0.072 0.000 0.789 503 A HN 0.199 nan 8.150 nan 0.000 0.465 504 L N -0.328 121.089 121.223 0.323 0.000 2.700 504 L HA 0.340 4.681 4.340 0.001 0.000 0.234 504 L C -0.344 176.725 176.870 0.331 0.000 1.156 504 L CA -0.089 55.020 54.840 0.447 0.000 0.946 504 L CB 0.067 42.373 42.059 0.412 0.000 1.216 504 L HN 0.239 nan 8.230 nan 0.000 0.493 505 I N 0.834 121.575 120.570 0.285 0.000 2.321 505 I HA 0.325 4.495 4.170 0.001 0.000 0.291 505 I C 0.589 176.798 176.117 0.153 0.000 0.998 505 I CA -0.412 60.993 61.300 0.176 0.000 1.227 505 I CB 1.603 39.698 38.000 0.159 0.000 1.368 505 I HN -0.022 nan 8.210 nan 0.000 0.466 506 A N 7.834 130.620 122.820 -0.056 0.000 2.409 506 A HA 0.530 4.850 4.320 0.001 0.000 0.262 506 A C -0.321 177.419 177.584 0.261 0.000 1.113 506 A CA -0.350 51.679 52.037 -0.013 0.000 0.790 506 A CB 0.286 19.029 19.000 -0.430 0.000 1.046 506 A HN 0.541 nan 8.150 nan 0.000 0.496 507 L N 1.791 123.183 121.223 0.282 0.000 2.325 507 L HA 0.349 4.690 4.340 0.001 0.000 0.279 507 L C 0.882 177.887 176.870 0.225 0.000 1.054 507 L CA -0.125 54.870 54.840 0.258 0.000 0.804 507 L CB 0.936 43.079 42.059 0.141 0.000 1.200 507 L HN 0.935 nan 8.230 nan 0.000 0.436 508 E N 1.794 122.056 120.200 0.103 0.000 2.417 508 E HA -0.078 4.272 4.350 0.001 0.000 0.261 508 E C -0.757 175.799 176.600 -0.072 0.000 1.000 508 E CA -0.028 56.267 56.400 -0.175 0.000 0.919 508 E CB 0.613 30.274 29.700 -0.065 0.000 0.955 508 E HN 0.439 nan 8.360 nan 0.000 0.455 509 D N 4.858 125.231 120.400 -0.044 0.000 2.551 509 D HA 0.101 4.741 4.640 0.001 0.000 0.294 509 D C 0.663 176.872 176.300 -0.152 0.000 1.201 509 D CA -0.231 53.766 54.000 -0.005 0.000 0.941 509 D CB 0.306 41.196 40.800 0.150 0.000 0.995 509 D HN 0.504 nan 8.370 nan 0.000 0.502 510 K N -0.159 119.934 120.400 -0.510 0.000 2.113 510 K HA -0.131 4.189 4.320 0.001 0.000 0.208 510 K C 1.555 177.731 176.600 -0.707 0.000 1.047 510 K CA 1.168 56.724 56.287 -1.219 0.000 0.928 510 K CB 0.286 32.270 32.500 -0.860 0.000 0.716 510 K HN 0.080 nan 8.250 nan 0.000 0.446 511 S N 0.932 116.447 115.700 -0.307 0.000 2.447 511 S HA -0.029 4.441 4.470 0.001 0.000 0.233 511 S C 1.014 175.579 174.600 -0.058 0.000 1.006 511 S CA 0.769 58.878 58.200 -0.152 0.000 0.957 511 S CB -0.093 63.056 63.200 -0.086 0.000 0.773 511 S HN 0.350 nan 8.310 nan 0.000 0.507 512 N N 0.528 119.224 118.700 -0.006 0.000 2.268 512 N HA 0.182 4.922 4.740 0.001 0.000 0.204 512 N C -0.633 174.975 175.510 0.163 0.000 1.124 512 N CA 0.054 53.142 53.050 0.063 0.000 0.838 512 N CB 0.064 38.586 38.487 0.058 0.000 0.994 512 N HN 0.211 nan 8.380 nan 0.000 0.489 513 F N 1.274 121.180 119.950 -0.074 0.000 2.506 513 F HA 0.234 4.762 4.527 0.001 0.000 0.351 513 F C 1.165 176.931 175.800 -0.057 0.000 1.136 513 F CA -0.778 57.178 58.000 -0.075 0.000 1.298 513 F CB 0.421 39.382 39.000 -0.065 0.000 1.145 513 F HN -0.183 nan 8.300 nan 0.000 0.593 514 I N 3.832 124.460 120.570 0.097 0.000 2.330 514 I HA 0.134 4.304 4.170 0.001 0.000 0.289 514 I C 0.050 176.190 176.117 0.038 0.000 1.001 514 I CA -0.989 60.337 61.300 0.043 0.000 1.193 514 I CB 1.001 39.001 38.000 -0.000 0.000 1.345 514 I HN 0.486 nan 8.210 nan 0.000 0.461 515 E N 6.886 127.115 120.200 0.048 0.000 2.568 515 E HA -0.094 4.256 4.350 0.001 0.000 0.262 515 E C 0.718 177.327 176.600 0.016 0.000 0.961 515 E CA 0.503 56.927 56.400 0.039 0.000 0.945 515 E CB 0.459 30.178 29.700 0.033 0.000 0.924 515 E HN 0.828 nan 8.360 nan 0.000 0.467 516 A N 2.393 125.220 122.820 0.011 0.000 2.798 516 A HA -0.287 4.033 4.320 0.001 0.000 0.282 516 A C 0.591 178.168 177.584 -0.012 0.000 1.464 516 A CA 1.877 53.913 52.037 -0.001 0.000 0.844 516 A CB -1.618 17.383 19.000 0.003 0.000 1.006 516 A HN 0.816 nan 8.150 nan 0.000 0.577 517 D N -2.256 118.130 120.400 -0.024 0.000 2.845 517 D HA 0.322 4.962 4.640 0.001 0.000 0.155 517 D C 0.259 176.520 176.300 -0.065 0.000 1.490 517 D CA 1.153 55.133 54.000 -0.033 0.000 1.548 517 D CB 0.249 41.037 40.800 -0.020 0.000 1.523 517 D HN 0.458 nan 8.370 nan 0.000 0.233 518 S N -0.331 115.315 115.700 -0.090 0.000 2.595 518 S HA 0.669 5.139 4.470 0.001 0.000 0.281 518 S C -0.474 173.947 174.600 -0.300 0.000 1.117 518 S CA -0.686 57.422 58.200 -0.154 0.000 0.873 518 S CB 2.867 66.001 63.200 -0.109 0.000 1.108 518 S HN 0.139 nan 8.310 nan 0.000 0.477 519 R N -0.148 120.075 120.500 -0.462 0.000 2.608 519 R HA 0.761 5.102 4.340 0.001 0.000 0.255 519 R C -0.833 175.167 176.300 -0.500 0.000 1.086 519 R CA -0.468 55.023 56.100 -1.016 0.000 1.125 519 R CB 1.161 30.854 30.300 -1.012 0.000 1.193 519 R HN 0.635 nan 8.270 nan 0.000 0.553 520 C N 1.139 120.209 119.300 -0.384 0.000 2.782 520 C HA 0.568 5.029 4.460 0.001 0.000 0.328 520 C C -1.692 173.262 174.990 -0.061 0.000 1.145 520 C CA -0.678 58.306 59.018 -0.058 0.000 1.358 520 C CB 0.426 28.169 27.740 0.005 0.000 1.841 520 C HN 0.733 nan 8.230 nan 0.000 0.477 521 Y N 2.880 123.246 120.300 0.111 0.000 2.429 521 Y HA 0.704 5.254 4.550 -0.000 0.000 0.342 521 Y C 0.228 176.220 175.900 0.154 0.000 1.004 521 Y CA -0.460 57.731 58.100 0.152 0.000 1.075 521 Y CB 1.221 39.768 38.460 0.146 0.000 1.214 521 Y HN 0.661 nan 8.280 nan 0.000 0.455 522 R N 2.857 123.509 120.500 0.254 0.000 2.338 522 R HA 0.553 4.893 4.340 0.001 0.000 0.317 522 R C -2.303 174.061 176.300 0.105 0.000 0.968 522 R CA -0.715 55.455 56.100 0.115 0.000 0.849 522 R CB 0.322 30.651 30.300 0.047 0.000 1.128 522 R HN 0.539 nan 8.270 nan 0.000 0.448 523 F N 3.845 123.678 119.950 -0.195 0.000 2.730 523 F HA 0.400 4.926 4.527 -0.000 0.000 0.335 523 F C -1.465 174.259 175.800 -0.126 0.000 1.212 523 F CA -1.022 56.829 58.000 -0.248 0.000 1.016 523 F CB 1.472 40.111 39.000 -0.602 0.000 1.290 523 F HN 0.560 nan 8.300 nan 0.000 0.495 524 D N 6.309 126.326 120.400 -0.639 0.000 2.175 524 D HA 0.522 5.163 4.640 0.001 0.000 0.248 524 D C -0.258 175.573 176.300 -0.782 0.000 1.047 524 D CA 0.142 53.855 54.000 -0.478 0.000 0.883 524 D CB 2.212 42.894 40.800 -0.196 0.000 1.180 524 D HN 0.419 nan 8.370 nan 0.000 0.438 525 I N 0.918 121.205 120.570 -0.472 0.000 2.474 525 I HA 0.270 4.441 4.170 0.001 0.000 0.294 525 I C -0.045 175.984 176.117 -0.148 0.000 1.005 525 I CA -0.531 60.546 61.300 -0.372 0.000 1.113 525 I CB 2.005 39.812 38.000 -0.322 0.000 1.289 525 I HN 0.031 nan 8.210 nan 0.000 0.436 526 T N 6.723 121.224 114.554 -0.088 0.000 2.792 526 T HA 0.618 4.969 4.350 0.001 0.000 0.280 526 T C -0.168 174.532 174.700 0.001 0.000 0.990 526 T CA -0.466 61.610 62.100 -0.041 0.000 0.960 526 T CB 1.131 69.967 68.868 -0.054 0.000 0.939 526 T HN 0.267 nan 8.240 nan 0.000 0.439 527 L N 2.007 123.236 121.223 0.011 0.000 2.304 527 L HA 0.617 4.957 4.340 0.001 0.000 0.268 527 L C 0.762 177.650 176.870 0.031 0.000 1.010 527 L CA -1.445 53.413 54.840 0.029 0.000 0.813 527 L CB 1.166 43.247 42.059 0.036 0.000 1.315 527 L HN 0.410 nan 8.230 nan 0.000 0.445 528 R N -0.213 120.320 120.500 0.054 0.000 2.694 528 R HA 0.392 4.733 4.340 0.001 0.000 0.268 528 R C -0.029 176.430 176.300 0.264 0.000 1.061 528 R CA -0.020 56.147 56.100 0.113 0.000 1.133 528 R CB 0.449 30.826 30.300 0.129 0.000 1.020 528 R HN 0.791 nan 8.270 nan 0.000 0.475 529 G N 1.126 110.051 108.800 0.208 0.000 2.481 529 G HA2 0.430 4.390 3.960 0.001 0.000 0.315 529 G HA3 0.430 4.390 3.960 0.001 0.000 0.315 529 G C -0.813 174.251 174.900 0.273 0.000 1.231 529 G CA -0.874 44.388 45.100 0.271 0.000 0.968 529 G HN 0.411 nan 8.290 nan 0.000 0.482 530 R N 0.412 120.827 120.500 -0.141 0.000 2.490 530 R HA 0.386 4.726 4.340 0.001 0.000 0.278 530 R C 0.092 176.470 176.300 0.130 0.000 1.069 530 R CA -0.459 55.484 56.100 -0.263 0.000 1.080 530 R CB 1.362 31.324 30.300 -0.564 0.000 1.030 530 R HN 0.424 nan 8.270 nan 0.000 0.491 531 R N 0.757 121.330 120.500 0.121 0.000 2.457 531 R HA 0.403 4.743 4.340 0.001 0.000 0.284 531 R C -0.292 176.078 176.300 0.118 0.000 1.024 531 R CA -0.584 55.539 56.100 0.039 0.000 1.025 531 R CB 1.450 31.786 30.300 0.059 0.000 1.063 531 R HN 0.582 nan 8.270 nan 0.000 0.493 532 A N 1.424 124.233 122.820 -0.019 0.000 2.302 532 A HA 0.414 4.734 4.320 0.001 0.000 0.285 532 A C -0.285 177.166 177.584 -0.222 0.000 1.105 532 A CA -0.258 51.617 52.037 -0.270 0.000 0.816 532 A CB 0.897 19.652 19.000 -0.409 0.000 1.067 532 A HN 0.607 nan 8.150 nan 0.000 0.489 533 T N 1.062 115.358 114.554 -0.430 0.000 2.797 533 T HA 0.500 4.851 4.350 0.001 0.000 0.279 533 T C -0.554 173.775 174.700 -0.619 0.000 0.991 533 T CA 0.247 62.174 62.100 -0.288 0.000 0.979 533 T CB 0.536 69.308 68.868 -0.159 0.000 0.943 533 T HN 0.515 nan 8.240 nan 0.000 0.444 534 Y N 0.765 120.930 120.300 -0.226 0.000 2.471 534 Y HA 0.426 4.976 4.550 0.001 0.000 0.249 534 Y C 0.166 175.543 175.900 -0.871 0.000 1.116 534 Y CA -0.404 57.371 58.100 -0.541 0.000 1.240 534 Y CB 0.410 38.474 38.460 -0.660 0.000 1.251 534 Y HN 0.564 nan 8.280 nan 0.000 0.527 535 F N -0.592 119.390 119.950 0.053 0.000 3.255 535 F HA 0.387 4.914 4.527 0.000 0.000 0.204 535 F C 0.349 176.149 175.800 0.000 0.000 1.613 535 F CA -1.364 56.654 58.000 0.031 0.000 0.925 535 F CB -0.511 38.513 39.000 0.040 0.000 1.893 535 F HN -0.470 nan 8.300 nan 0.000 0.306 536 E N 1.070 121.412 120.200 0.236 0.000 2.442 536 E HA 0.061 4.412 4.350 0.001 0.000 0.262 536 E C -0.750 175.893 176.600 0.071 0.000 1.004 536 E CA 0.232 56.699 56.400 0.113 0.000 0.928 536 E CB -0.071 29.686 29.700 0.094 0.000 0.937 536 E HN 0.316 nan 8.360 nan 0.000 0.446 537 N N 2.379 121.100 118.700 0.036 0.000 2.800 537 N HA 0.116 4.856 4.740 0.001 0.000 0.240 537 N C -0.926 174.603 175.510 0.032 0.000 1.096 537 N CA -0.230 52.832 53.050 0.021 0.000 0.877 537 N CB 0.535 39.018 38.487 -0.007 0.000 1.138 537 N HN 0.271 nan 8.380 nan 0.000 0.509 538 D N 2.219 122.644 120.400 0.043 0.000 2.340 538 D HA -0.053 4.587 4.640 0.001 0.000 0.220 538 D C 1.651 177.979 176.300 0.046 0.000 1.039 538 D CA 0.001 54.027 54.000 0.043 0.000 0.866 538 D CB 0.452 41.280 40.800 0.046 0.000 0.913 538 D HN 0.416 nan 8.370 nan 0.000 0.523 539 L N 0.942 122.195 121.223 0.050 0.000 2.081 539 L HA -0.124 4.216 4.340 0.001 0.000 0.212 539 L C 1.142 178.043 176.870 0.050 0.000 1.080 539 L CA 1.413 56.289 54.840 0.059 0.000 0.754 539 L CB -0.450 41.649 42.059 0.068 0.000 0.893 539 L HN 0.093 nan 8.230 nan 0.000 0.433 540 T N 0.000 114.578 114.554 0.040 0.000 3.816 540 T HA 0.000 4.350 4.350 0.001 0.000 0.228 540 T CA 0.000 62.120 62.100 0.033 0.000 1.349 540 T CB 0.000 68.887 68.868 0.031 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658