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 1eo9_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 0.000 175.730 176.117 -0.646 0.000 1.063 303 I CA 0.000 60.965 61.300 -0.559 0.000 1.566 303 I CB 0.000 37.546 38.000 -0.757 0.000 1.214 304 I N 1.564 121.735 120.570 -0.665 0.000 2.312 304 I HA 0.442 4.612 4.170 -0.000 0.000 0.290 304 I C -0.917 174.878 176.117 -0.535 0.000 1.008 304 I CA -0.467 60.560 61.300 -0.455 0.000 1.226 304 I CB 0.114 37.935 38.000 -0.299 0.000 1.371 304 I HN 0.540 nan 8.210 nan 0.000 0.468 305 W N 4.800 126.020 121.300 -0.133 0.000 2.261 305 W HA 0.665 5.325 4.660 -0.001 0.000 0.323 305 W C 0.997 177.456 176.519 -0.099 0.000 1.243 305 W CA 0.074 57.342 57.345 -0.128 0.000 1.210 305 W CB 1.080 30.472 29.460 -0.114 0.000 1.149 305 W HN 0.775 nan 8.180 nan 0.000 0.562 306 G N 0.606 109.490 108.800 0.140 0.000 2.773 306 G HA2 0.641 4.601 3.960 -0.000 0.000 0.186 306 G HA3 0.641 4.601 3.960 -0.000 0.000 0.186 306 G C -0.712 174.243 174.900 0.092 0.000 1.411 306 G CA -0.590 44.563 45.100 0.088 0.000 1.054 306 G HN 0.692 nan 8.290 nan 0.000 0.579 307 A N -1.742 121.134 122.820 0.094 0.000 2.271 307 A HA 0.636 4.956 4.320 -0.000 0.000 0.288 307 A C -0.829 176.807 177.584 0.087 0.000 1.094 307 A CA -0.489 51.619 52.037 0.119 0.000 0.828 307 A CB 0.134 19.226 19.000 0.154 0.000 1.091 307 A HN 0.454 nan 8.150 nan 0.000 0.493 308 Y N 0.154 120.544 120.300 0.150 0.000 2.480 308 Y HA 0.337 4.886 4.550 -0.001 0.000 0.338 308 Y C 1.238 177.242 175.900 0.174 0.000 1.220 308 Y CA 0.942 59.141 58.100 0.165 0.000 1.430 308 Y CB 0.554 39.086 38.460 0.119 0.000 1.311 308 Y HN 0.805 nan 8.280 nan 0.000 0.575 309 A N 2.983 126.006 122.820 0.338 0.000 2.425 309 A HA 0.099 4.419 4.320 -0.000 0.000 0.242 309 A C 0.136 177.845 177.584 0.209 0.000 1.077 309 A CA -0.619 51.580 52.037 0.270 0.000 0.781 309 A CB 0.008 19.174 19.000 0.276 0.000 1.020 309 A HN 0.797 nan 8.150 nan 0.000 0.494 310 Q N 0.780 120.676 119.800 0.160 0.000 2.315 310 Q HA 0.043 4.383 4.340 -0.000 0.000 0.289 310 Q C 0.375 176.439 176.000 0.106 0.000 1.044 310 Q CA 0.056 55.933 55.803 0.123 0.000 0.920 310 Q CB 0.366 29.165 28.738 0.102 0.000 1.214 310 Q HN 0.680 nan 8.270 nan 0.000 0.392 311 R N 3.875 124.430 120.500 0.092 0.000 2.442 311 R HA -0.002 4.338 4.340 -0.000 0.000 0.291 311 R C -0.540 175.825 176.300 0.108 0.000 1.069 311 R CA 0.137 56.296 56.100 0.097 0.000 1.022 311 R CB 0.323 30.656 30.300 0.055 0.000 0.976 311 R HN 0.762 nan 8.270 nan 0.000 0.443 312 N N 2.852 121.626 118.700 0.123 0.000 2.482 312 N HA -0.038 4.702 4.740 -0.000 0.000 0.242 312 N C 0.932 176.529 175.510 0.145 0.000 1.100 312 N CA -0.234 52.875 53.050 0.098 0.000 0.946 312 N CB 0.844 39.361 38.487 0.050 0.000 1.227 312 N HN 0.769 nan 8.380 nan 0.000 0.508 313 T N 0.503 115.131 114.554 0.124 0.000 2.869 313 T HA -0.190 4.160 4.350 -0.000 0.000 0.270 313 T C 1.087 175.856 174.700 0.115 0.000 1.082 313 T CA 1.192 63.371 62.100 0.132 0.000 1.123 313 T CB -0.142 68.776 68.868 0.083 0.000 0.856 313 T HN 0.562 nan 8.240 nan 0.000 0.499 314 E N 0.885 121.129 120.200 0.072 0.000 2.358 314 E HA -0.048 4.302 4.350 -0.000 0.000 0.195 314 E C 1.016 177.623 176.600 0.011 0.000 1.010 314 E CA 0.701 57.127 56.400 0.043 0.000 0.856 314 E CB 0.054 29.771 29.700 0.029 0.000 0.795 314 E HN 0.575 nan 8.360 nan 0.000 0.504 315 D N -0.290 120.095 120.400 -0.026 0.000 2.342 315 D HA 0.055 4.695 4.640 -0.000 0.000 0.221 315 D C 0.084 176.192 176.300 -0.321 0.000 1.101 315 D CA 0.434 54.339 54.000 -0.159 0.000 0.837 315 D CB 0.274 40.943 40.800 -0.218 0.000 0.938 315 D HN 0.165 nan 8.370 nan 0.000 0.508 316 H N -0.195 118.886 119.070 0.018 0.000 2.865 316 H HA 0.303 4.859 4.556 0.000 0.000 0.372 316 H C -2.292 173.048 175.328 0.020 0.000 1.173 316 H CA -1.555 54.504 56.048 0.017 0.000 1.147 316 H CB 2.264 32.034 29.762 0.013 0.000 1.805 316 H HN -0.146 nan 8.280 nan 0.000 0.553 317 P HA 0.093 nan 4.420 nan 0.000 0.271 317 P C -2.456 174.905 177.300 0.101 0.000 1.218 317 P CA -1.037 62.122 63.100 0.099 0.000 0.780 317 P CB 0.594 32.340 31.700 0.078 0.000 0.901 318 P HA 0.113 nan 4.420 nan 0.000 0.275 318 P C 0.501 177.860 177.300 0.098 0.000 1.266 318 P CA -0.282 62.873 63.100 0.092 0.000 0.793 318 P CB 0.667 32.425 31.700 0.097 0.000 1.074 319 A N 0.457 123.341 122.820 0.106 0.000 1.897 319 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 319 A C 0.960 178.639 177.584 0.158 0.000 1.181 319 A CA 1.038 53.141 52.037 0.111 0.000 0.620 319 A CB -1.206 17.850 19.000 0.093 0.000 0.821 319 A HN 0.627 nan 8.150 nan 0.000 0.443 320 Y N 0.511 120.834 120.300 0.037 0.000 2.383 320 Y HA 0.490 5.040 4.550 -0.000 0.000 0.344 320 Y C -0.060 175.871 175.900 0.051 0.000 0.986 320 Y CA -1.124 56.996 58.100 0.033 0.000 1.175 320 Y CB 0.438 38.910 38.460 0.021 0.000 1.152 320 Y HN 0.232 nan 8.280 nan 0.000 0.511 321 A N 9.601 132.217 122.820 -0.339 0.000 2.815 321 A HA 0.377 4.697 4.320 -0.000 0.000 0.318 321 A C -2.033 175.343 177.584 -0.346 0.000 1.186 321 A CA -1.345 50.535 52.037 -0.261 0.000 0.754 321 A CB 0.509 19.510 19.000 0.000 0.000 1.151 321 A HN 0.627 nan 8.150 nan 0.000 0.452 322 P HA -0.221 nan 4.420 nan 0.000 0.217 322 P C 1.552 178.771 177.300 -0.135 0.000 1.148 322 P CA 2.147 65.028 63.100 -0.365 0.000 0.834 322 P CB 0.129 31.651 31.700 -0.298 0.000 0.783 323 G N -1.646 107.112 108.800 -0.070 0.000 2.443 323 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 323 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 323 G C 0.333 175.293 174.900 0.101 0.000 1.131 323 G CA 0.129 45.232 45.100 0.006 0.000 0.775 323 G HN 0.290 nan 8.290 nan 0.000 0.547 324 Y N 1.969 122.248 120.300 -0.035 0.000 2.700 324 Y HA 0.434 4.984 4.550 -0.000 0.000 0.333 324 Y C 1.434 177.339 175.900 0.008 0.000 1.036 324 Y CA -1.890 56.236 58.100 0.044 0.000 1.287 324 Y CB 0.089 38.590 38.460 0.068 0.000 1.132 324 Y HN 0.013 nan 8.280 nan 0.000 0.510 325 K N 0.998 121.382 120.400 -0.027 0.000 2.077 325 K HA -0.235 4.085 4.320 -0.000 0.000 0.213 325 K C 1.734 178.197 176.600 -0.229 0.000 1.051 325 K CA 2.538 58.751 56.287 -0.124 0.000 0.929 325 K CB -0.279 32.176 32.500 -0.074 0.000 0.715 325 K HN 0.736 nan 8.250 nan 0.000 0.451 326 T N -0.879 113.453 114.554 -0.371 0.000 3.025 326 T HA -0.102 4.247 4.350 -0.000 0.000 0.270 326 T C 1.885 176.370 174.700 -0.358 0.000 1.126 326 T CA 1.340 63.239 62.100 -0.335 0.000 1.105 326 T CB -0.311 68.382 68.868 -0.292 0.000 0.884 326 T HN 0.262 nan 8.240 nan 0.000 0.522 327 S N 0.621 116.038 115.700 -0.471 0.000 2.496 327 S HA 0.041 4.510 4.470 -0.000 0.000 0.224 327 S C 1.899 176.471 174.600 -0.047 0.000 0.996 327 S CA 0.315 58.375 58.200 -0.234 0.000 0.927 327 S CB -0.688 62.412 63.200 -0.167 0.000 0.774 327 S HN 0.362 nan 8.310 nan 0.000 0.524 328 V N 1.765 121.653 119.914 -0.043 0.000 2.392 328 V HA -0.070 4.050 4.120 -0.000 0.000 0.249 328 V C 2.197 178.360 176.094 0.114 0.000 1.059 328 V CA 1.764 64.139 62.300 0.126 0.000 1.051 328 V CB -0.645 31.227 31.823 0.083 0.000 0.658 328 V HN 0.543 nan 8.190 nan 0.000 0.455 329 L N -1.174 120.066 121.223 0.029 0.000 2.616 329 L HA 0.228 4.568 4.340 -0.000 0.000 0.229 329 L C 1.618 178.492 176.870 0.006 0.000 1.110 329 L CA 0.245 55.094 54.840 0.015 0.000 0.884 329 L CB 0.058 42.115 42.059 -0.004 0.000 1.115 329 L HN 0.147 nan 8.230 nan 0.000 0.481 330 R N -0.016 120.485 120.500 0.001 0.000 2.633 330 R HA 0.184 4.524 4.340 -0.000 0.000 0.348 330 R C -0.110 176.203 176.300 0.022 0.000 1.100 330 R CA -0.094 56.006 56.100 -0.001 0.000 1.068 330 R CB 0.680 30.965 30.300 -0.024 0.000 1.351 330 R HN 0.126 nan 8.270 nan 0.000 0.575 331 S N 0.625 116.354 115.700 0.048 0.000 2.502 331 S HA 0.530 5.000 4.470 -0.000 0.000 0.304 331 S C -2.135 172.489 174.600 0.040 0.000 1.097 331 S CA -1.475 56.766 58.200 0.069 0.000 1.045 331 S CB 2.037 65.328 63.200 0.151 0.000 1.019 331 S HN -0.008 nan 8.310 nan 0.000 0.481 332 P HA 0.205 nan 4.420 nan 0.000 0.269 332 P C 0.018 177.311 177.300 -0.011 0.000 1.209 332 P CA -0.403 62.702 63.100 0.007 0.000 0.776 332 P CB 0.896 32.602 31.700 0.010 0.000 0.876 333 K N 0.892 121.275 120.400 -0.029 0.000 2.284 333 K HA 0.093 4.413 4.320 -0.000 0.000 0.198 333 K C 0.714 177.292 176.600 -0.038 0.000 1.048 333 K CA 0.559 56.812 56.287 -0.057 0.000 0.987 333 K CB -0.101 32.360 32.500 -0.065 0.000 0.800 333 K HN 0.198 nan 8.250 nan 0.000 0.486 334 N N 1.200 119.889 118.700 -0.019 0.000 2.513 334 N HA 0.260 4.999 4.740 -0.000 0.000 0.274 334 N C -0.608 174.901 175.510 -0.001 0.000 1.189 334 N CA 0.109 53.153 53.050 -0.010 0.000 0.975 334 N CB 1.370 39.854 38.487 -0.004 0.000 1.157 334 N HN 0.359 nan 8.380 nan 0.000 0.465 335 A N 1.527 124.348 122.820 0.003 0.000 2.386 335 A HA 0.316 4.636 4.320 -0.000 0.000 0.248 335 A C 0.494 178.087 177.584 0.014 0.000 1.082 335 A CA -0.394 51.650 52.037 0.011 0.000 0.789 335 A CB 0.093 19.101 19.000 0.013 0.000 1.025 335 A HN 0.629 nan 8.150 nan 0.000 0.490 336 L N 1.374 122.607 121.223 0.017 0.000 2.456 336 L HA 0.169 4.509 4.340 -0.000 0.000 0.272 336 L C -0.089 176.793 176.870 0.020 0.000 1.189 336 L CA 0.176 55.026 54.840 0.018 0.000 0.846 336 L CB 0.283 42.352 42.059 0.016 0.000 1.111 336 L HN 0.521 nan 8.230 nan 0.000 0.475 337 I N 2.191 122.774 120.570 0.022 0.000 2.312 337 I HA 0.095 4.265 4.170 -0.000 0.000 0.291 337 I C 0.245 176.380 176.117 0.030 0.000 1.031 337 I CA 0.048 61.363 61.300 0.025 0.000 1.293 337 I CB 1.156 39.170 38.000 0.024 0.000 1.403 337 I HN 0.597 nan 8.210 nan 0.000 0.484 338 S N 7.648 123.368 115.700 0.033 0.000 2.548 338 S HA 0.517 4.987 4.470 -0.000 0.000 0.277 338 S C -0.082 174.545 174.600 0.044 0.000 1.315 338 S CA -0.478 57.746 58.200 0.040 0.000 1.050 338 S CB 0.635 63.860 63.200 0.042 0.000 0.918 338 S HN 0.510 nan 8.310 nan 0.000 0.497 339 I N -0.442 120.158 120.570 0.051 0.000 2.846 339 I HA 0.906 5.076 4.170 -0.000 0.000 0.307 339 I C -0.208 175.948 176.117 0.066 0.000 1.053 339 I CA -1.585 59.748 61.300 0.055 0.000 1.050 339 I CB 1.744 39.778 38.000 0.056 0.000 1.239 339 I HN 0.543 nan 8.210 nan 0.000 0.439 340 A N 3.130 125.989 122.820 0.065 0.000 2.354 340 A HA 0.364 4.684 4.320 -0.000 0.000 0.269 340 A C 0.012 177.646 177.584 0.084 0.000 1.109 340 A CA -0.362 51.720 52.037 0.074 0.000 0.800 340 A CB 0.117 19.155 19.000 0.064 0.000 1.045 340 A HN 0.843 nan 8.150 nan 0.000 0.489 341 E N 0.494 120.757 120.200 0.104 0.000 2.383 341 E HA 0.374 4.724 4.350 -0.000 0.000 0.264 341 E C 0.529 177.192 176.600 0.105 0.000 1.050 341 E CA 0.401 56.874 56.400 0.120 0.000 0.896 341 E CB 0.785 30.585 29.700 0.167 0.000 0.982 341 E HN 0.809 nan 8.360 nan 0.000 0.424 342 T N -1.479 113.136 114.554 0.103 0.000 2.773 342 T HA 0.306 4.656 4.350 -0.000 0.000 0.278 342 T C 1.133 175.888 174.700 0.093 0.000 1.011 342 T CA -0.857 61.293 62.100 0.084 0.000 1.014 342 T CB 0.326 69.231 68.868 0.062 0.000 1.293 342 T HN 0.368 nan 8.240 nan 0.000 0.554 343 L N 0.585 121.851 121.223 0.072 0.000 2.187 343 L HA -0.109 4.231 4.340 -0.000 0.000 0.213 343 L C 2.965 179.874 176.870 0.065 0.000 1.100 343 L CA 1.278 56.160 54.840 0.070 0.000 0.765 343 L CB -0.797 41.289 42.059 0.045 0.000 0.904 343 L HN 0.723 nan 8.230 nan 0.000 0.437 344 S N -0.175 115.554 115.700 0.049 0.000 2.370 344 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 344 S C 1.799 176.445 174.600 0.076 0.000 1.033 344 S CA 1.468 59.682 58.200 0.022 0.000 1.011 344 S CB -0.119 63.087 63.200 0.010 0.000 0.852 344 S HN 0.441 nan 8.310 nan 0.000 0.457 345 E N 0.649 120.931 120.200 0.136 0.000 2.230 345 E HA -0.007 4.343 4.350 -0.000 0.000 0.192 345 E C 1.915 178.650 176.600 0.226 0.000 0.987 345 E CA 0.591 57.113 56.400 0.204 0.000 0.841 345 E CB -0.164 29.644 29.700 0.180 0.000 0.783 345 E HN 0.545 nan 8.360 nan 0.000 0.481 346 V N -1.554 118.501 119.914 0.236 0.000 3.649 346 V HA 0.188 4.308 4.120 -0.000 0.000 0.275 346 V C 0.778 177.026 176.094 0.257 0.000 1.281 346 V CA 0.501 63.002 62.300 0.335 0.000 1.143 346 V CB -0.857 31.143 31.823 0.295 0.000 0.892 346 V HN 0.136 nan 8.190 nan 0.000 0.441 347 T N -1.627 113.032 114.554 0.176 0.000 2.948 347 T HA 0.904 5.254 4.350 -0.000 0.000 0.285 347 T C -0.295 174.494 174.700 0.148 0.000 1.019 347 T CA -0.042 62.135 62.100 0.128 0.000 1.013 347 T CB 2.070 70.975 68.868 0.061 0.000 1.117 347 T HN 1.342 nan 8.240 nan 0.000 0.533 348 A N 1.239 124.135 122.820 0.127 0.000 2.601 348 A HA 0.786 5.105 4.320 -0.000 0.000 0.291 348 A C -2.847 174.802 177.584 0.107 0.000 1.075 348 A CA -1.397 50.743 52.037 0.172 0.000 0.671 348 A CB 0.052 19.218 19.000 0.278 0.000 1.277 348 A HN 0.865 nan 8.150 nan 0.000 0.417 349 P HA 0.362 nan 4.420 nan 0.000 0.272 349 P C -1.094 176.183 177.300 -0.037 0.000 1.230 349 P CA 0.274 63.334 63.100 -0.066 0.000 0.788 349 P CB 0.522 32.106 31.700 -0.194 0.000 0.949 350 H N 0.339 119.237 119.070 -0.286 0.000 2.489 350 H HA 0.546 5.101 4.556 -0.000 0.000 0.343 350 H C -1.417 173.702 175.328 -0.348 0.000 1.086 350 H CA -0.642 55.317 56.048 -0.148 0.000 1.198 350 H CB 0.398 30.125 29.762 -0.058 0.000 1.490 350 H HN 0.137 nan 8.280 nan 0.000 0.504 351 F N 3.078 122.741 119.950 -0.479 0.000 2.449 351 F HA 0.282 4.809 4.527 -0.000 0.000 0.342 351 F C 0.285 175.847 175.800 -0.396 0.000 1.127 351 F CA -0.890 56.927 58.000 -0.305 0.000 0.975 351 F CB 1.615 40.607 39.000 -0.014 0.000 1.146 351 F HN 0.561 nan 8.300 nan 0.000 0.444 352 S N 1.492 117.104 115.700 -0.146 0.000 2.548 352 S HA 0.493 4.963 4.470 -0.000 0.000 0.277 352 S C 1.012 175.679 174.600 0.112 0.000 1.315 352 S CA -0.312 57.880 58.200 -0.014 0.000 1.050 352 S CB 1.588 64.802 63.200 0.024 0.000 0.918 352 S HN 0.818 nan 8.310 nan 0.000 0.497 353 A N 2.474 125.429 122.820 0.224 0.000 1.933 353 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 353 A C 1.687 179.439 177.584 0.279 0.000 1.175 353 A CA 1.513 53.781 52.037 0.385 0.000 0.628 353 A CB -1.087 18.069 19.000 0.260 0.000 0.814 353 A HN 0.981 nan 8.150 nan 0.000 0.444 354 D N -0.196 120.281 120.400 0.129 0.000 2.407 354 D HA -0.103 4.537 4.640 -0.000 0.000 0.234 354 D C 1.156 177.456 176.300 0.001 0.000 1.029 354 D CA 0.872 54.917 54.000 0.075 0.000 0.937 354 D CB -0.312 40.521 40.800 0.055 0.000 0.882 354 D HN 0.519 nan 8.370 nan 0.000 0.531 355 K N -0.882 119.448 120.400 -0.116 0.000 2.361 355 K HA 0.120 4.440 4.320 -0.000 0.000 0.194 355 K C -0.193 176.213 176.600 -0.323 0.000 1.032 355 K CA -0.152 55.979 56.287 -0.260 0.000 1.048 355 K CB 0.298 32.557 32.500 -0.401 0.000 0.842 355 K HN 0.080 nan 8.250 nan 0.000 0.526 356 F N 1.249 121.216 119.950 0.028 0.000 2.394 356 F HA 0.285 4.812 4.527 0.000 0.000 0.340 356 F C 1.332 177.145 175.800 0.023 0.000 1.105 356 F CA -0.930 57.082 58.000 0.020 0.000 1.124 356 F CB 0.782 39.792 39.000 0.018 0.000 1.145 356 F HN -0.085 nan 8.300 nan 0.000 0.505 357 G N 2.928 111.847 108.800 0.198 0.000 2.606 357 G HA2 0.278 4.238 3.960 -0.000 0.000 0.252 357 G HA3 0.278 4.238 3.960 -0.000 0.000 0.252 357 G C -1.564 173.411 174.900 0.125 0.000 1.206 357 G CA -1.058 44.116 45.100 0.123 0.000 0.861 357 G HN 0.487 nan 8.290 nan 0.000 0.561 358 P HA -0.038 nan 4.420 nan 0.000 0.220 358 P C 0.812 178.155 177.300 0.072 0.000 1.148 358 P CA 1.129 64.275 63.100 0.078 0.000 0.803 358 P CB 0.367 32.104 31.700 0.062 0.000 0.782 359 K N -0.626 119.817 120.400 0.072 0.000 2.397 359 K HA 0.074 4.394 4.320 -0.000 0.000 0.202 359 K C 0.823 177.466 176.600 0.071 0.000 1.022 359 K CA -0.136 56.191 56.287 0.068 0.000 1.141 359 K CB 0.098 32.635 32.500 0.061 0.000 0.857 359 K HN -0.082 nan 8.250 nan 0.000 0.514 360 D N 1.889 122.337 120.400 0.079 0.000 2.221 360 D HA -0.165 4.475 4.640 -0.000 0.000 0.204 360 D C 1.188 177.510 176.300 0.038 0.000 0.982 360 D CA 1.141 55.185 54.000 0.073 0.000 0.857 360 D CB -0.004 40.873 40.800 0.127 0.000 0.934 360 D HN 0.328 nan 8.370 nan 0.000 0.475 361 N N -0.028 118.702 118.700 0.051 0.000 2.238 361 N HA -0.060 4.679 4.740 -0.000 0.000 0.222 361 N C -0.708 174.902 175.510 0.166 0.000 1.133 361 N CA -0.007 53.096 53.050 0.088 0.000 0.854 361 N CB 0.449 38.991 38.487 0.092 0.000 1.041 361 N HN -0.111 nan 8.380 nan 0.000 0.510 362 D N 0.867 121.340 120.400 0.123 0.000 2.432 362 D HA 0.210 4.850 4.640 -0.000 0.000 0.265 362 D C 0.518 176.888 176.300 0.118 0.000 1.160 362 D CA -0.570 53.511 54.000 0.134 0.000 0.911 362 D CB 0.801 41.660 40.800 0.098 0.000 1.052 362 D HN -0.103 nan 8.370 nan 0.000 0.508 363 L N 3.226 124.542 121.223 0.157 0.000 2.549 363 L HA 0.088 4.428 4.340 -0.000 0.000 0.229 363 L C 2.088 179.038 176.870 0.133 0.000 1.158 363 L CA 0.752 55.641 54.840 0.080 0.000 0.842 363 L CB -0.314 41.821 42.059 0.126 0.000 0.952 363 L HN 0.548 nan 8.230 nan 0.000 0.452 364 I N -1.463 119.218 120.570 0.186 0.000 2.480 364 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 364 I C 1.768 177.972 176.117 0.144 0.000 1.124 364 I CA 1.152 62.572 61.300 0.200 0.000 1.444 364 I CB 0.047 38.134 38.000 0.145 0.000 1.098 364 I HN 0.203 nan 8.210 nan 0.000 0.428 365 L N 0.420 121.706 121.223 0.104 0.000 2.609 365 L HA 0.071 4.411 4.340 -0.000 0.000 0.230 365 L C 1.745 178.658 176.870 0.072 0.000 1.087 365 L CA 0.097 54.985 54.840 0.080 0.000 0.874 365 L CB -0.409 41.689 42.059 0.064 0.000 1.114 365 L HN 0.286 nan 8.230 nan 0.000 0.488 366 N N -0.431 118.313 118.700 0.073 0.000 2.573 366 N HA -0.254 4.486 4.740 -0.000 0.000 0.187 366 N C 1.019 176.612 175.510 0.139 0.000 1.107 366 N CA 1.233 54.330 53.050 0.079 0.000 0.918 366 N CB -0.191 38.333 38.487 0.061 0.000 0.966 366 N HN 0.382 nan 8.380 nan 0.000 0.448 367 Y N -0.431 119.842 120.300 -0.046 0.000 2.666 367 Y HA 0.528 5.078 4.550 -0.000 0.000 0.260 367 Y C 0.121 176.016 175.900 -0.008 0.000 1.089 367 Y CA -0.882 57.189 58.100 -0.047 0.000 1.246 367 Y CB 0.252 38.647 38.460 -0.108 0.000 1.353 367 Y HN 0.171 nan 8.280 nan 0.000 0.558 368 A N 1.525 124.370 122.820 0.041 0.000 2.492 368 A HA 0.307 4.627 4.320 -0.000 0.000 0.254 368 A C 0.681 178.228 177.584 -0.062 0.000 1.091 368 A CA 0.032 52.080 52.037 0.017 0.000 0.768 368 A CB 0.392 19.422 19.000 0.049 0.000 1.028 368 A HN 0.292 nan 8.150 nan 0.000 0.498 369 K N 1.323 121.675 120.400 -0.080 0.000 2.290 369 K HA 0.094 4.414 4.320 -0.000 0.000 0.225 369 K C 0.469 177.042 176.600 -0.045 0.000 1.060 369 K CA 0.844 57.074 56.287 -0.095 0.000 0.903 369 K CB -0.161 32.256 32.500 -0.137 0.000 1.158 369 K HN 0.704 nan 8.250 nan 0.000 0.460 370 D N 0.156 120.539 120.400 -0.028 0.000 2.355 370 D HA 0.130 4.770 4.640 -0.000 0.000 0.206 370 D C 0.908 177.208 176.300 0.000 0.000 1.010 370 D CA 0.537 54.529 54.000 -0.013 0.000 0.875 370 D CB 1.107 41.901 40.800 -0.010 0.000 0.966 370 D HN 0.271 nan 8.370 nan 0.000 0.512 371 G N -0.251 108.555 108.800 0.010 0.000 2.706 371 G HA2 0.526 4.486 3.960 -0.000 0.000 0.307 371 G HA3 0.526 4.486 3.960 -0.000 0.000 0.307 371 G C -1.406 173.516 174.900 0.037 0.000 1.307 371 G CA -0.731 44.381 45.100 0.020 0.000 0.790 371 G HN -0.022 nan 8.290 nan 0.000 0.503 372 L N 2.098 123.345 121.223 0.041 0.000 2.375 372 L HA 0.417 4.757 4.340 -0.000 0.000 0.271 372 L C -1.580 175.335 176.870 0.075 0.000 1.107 372 L CA -1.635 53.242 54.840 0.061 0.000 0.806 372 L CB 1.636 43.722 42.059 0.046 0.000 1.146 372 L HN 0.341 nan 8.230 nan 0.000 0.447 373 P HA 0.106 nan 4.420 nan 0.000 0.272 373 P C -0.863 176.458 177.300 0.034 0.000 1.230 373 P CA -0.323 62.850 63.100 0.121 0.000 0.788 373 P CB 0.964 32.820 31.700 0.260 0.000 0.949 374 I N 0.610 121.175 120.570 -0.009 0.000 2.428 374 I HA 0.561 4.731 4.170 -0.000 0.000 0.289 374 I C 1.276 177.334 176.117 -0.099 0.000 1.019 374 I CA 0.596 61.871 61.300 -0.041 0.000 1.351 374 I CB -0.049 37.929 38.000 -0.036 0.000 1.412 374 I HN 0.761 nan 8.210 nan 0.000 0.513 375 G N 5.866 114.613 108.800 -0.089 0.000 2.369 375 G HA2 0.005 3.965 3.960 -0.000 0.000 0.295 375 G HA3 0.005 3.965 3.960 -0.000 0.000 0.295 375 G C -1.284 173.554 174.900 -0.103 0.000 1.298 375 G CA -0.932 44.093 45.100 -0.125 0.000 0.940 375 G HN 0.497 nan 8.290 nan 0.000 0.536 376 E N 0.849 120.974 120.200 -0.124 0.000 2.129 376 E HA 0.298 4.648 4.350 -0.000 0.000 0.283 376 E C 0.315 176.860 176.600 -0.092 0.000 1.080 376 E CA -0.247 56.087 56.400 -0.109 0.000 0.867 376 E CB 0.694 30.315 29.700 -0.131 0.000 1.056 376 E HN 0.347 nan 8.360 nan 0.000 0.404 377 R N 2.098 122.555 120.500 -0.072 0.000 2.404 377 R HA 0.114 4.454 4.340 -0.000 0.000 0.315 377 R C -0.080 176.177 176.300 -0.071 0.000 1.032 377 R CA -0.118 55.951 56.100 -0.051 0.000 0.992 377 R CB 0.087 30.360 30.300 -0.045 0.000 0.959 377 R HN 0.294 nan 8.270 nan 0.000 0.428 378 V N 1.020 120.912 119.914 -0.036 0.000 2.925 378 V HA 0.624 4.744 4.120 -0.000 0.000 0.311 378 V C -0.330 175.740 176.094 -0.041 0.000 1.104 378 V CA -1.099 61.184 62.300 -0.027 0.000 0.954 378 V CB 2.183 34.055 31.823 0.083 0.000 1.022 378 V HN 0.554 nan 8.190 nan 0.000 0.427 379 I N 2.863 123.383 120.570 -0.085 0.000 2.493 379 I HA 0.689 4.859 4.170 -0.000 0.000 0.298 379 I C -0.817 175.176 176.117 -0.207 0.000 0.998 379 I CA -1.040 60.153 61.300 -0.179 0.000 1.137 379 I CB 2.190 40.071 38.000 -0.199 0.000 1.310 379 I HN 0.487 nan 8.210 nan 0.000 0.445 380 V N 5.578 125.231 119.914 -0.435 0.000 2.531 380 V HA 0.481 4.601 4.120 -0.000 0.000 0.301 380 V C -0.664 175.233 176.094 -0.329 0.000 1.034 380 V CA -0.528 61.555 62.300 -0.362 0.000 0.865 380 V CB 1.598 33.084 31.823 -0.561 0.000 0.995 380 V HN 0.915 nan 8.190 nan 0.000 0.424 381 H N 1.958 120.771 119.070 -0.427 0.000 2.977 381 H HA 0.984 5.540 4.556 -0.000 0.000 0.350 381 H C -0.199 174.600 175.328 -0.881 0.000 1.238 381 H CA -0.546 55.011 56.048 -0.819 0.000 1.124 381 H CB 2.621 32.060 29.762 -0.537 0.000 1.866 381 H HN 0.963 nan 8.280 nan 0.000 0.550 382 G N -0.294 107.656 108.800 -1.416 0.000 2.323 382 G HA2 0.297 4.257 3.960 -0.000 0.000 0.291 382 G HA3 0.297 4.257 3.960 -0.000 0.000 0.291 382 G C -2.434 172.018 174.900 -0.747 0.000 1.278 382 G CA -1.045 43.553 45.100 -0.835 0.000 0.860 382 G HN 0.498 nan 8.290 nan 0.000 0.504 383 Y N -1.201 119.031 120.300 -0.114 0.000 2.499 383 Y HA 0.640 5.190 4.550 -0.000 0.000 0.347 383 Y C 0.126 176.050 175.900 0.041 0.000 0.987 383 Y CA -0.910 57.209 58.100 0.032 0.000 1.044 383 Y CB 2.673 41.142 38.460 0.014 0.000 1.245 383 Y HN 0.339 nan 8.280 nan 0.000 0.461 384 V N 4.289 124.334 119.914 0.218 0.000 2.384 384 V HA 0.603 4.723 4.120 -0.000 0.000 0.287 384 V C -0.273 175.886 176.094 0.108 0.000 1.020 384 V CA -0.901 61.459 62.300 0.100 0.000 0.850 384 V CB 1.041 32.902 31.823 0.064 0.000 0.987 384 V HN 0.744 nan 8.190 nan 0.000 0.436 385 R N 2.261 122.799 120.500 0.063 0.000 2.912 385 R HA 0.617 4.957 4.340 -0.000 0.000 0.262 385 R C -1.265 175.062 176.300 0.045 0.000 1.057 385 R CA -1.007 55.128 56.100 0.059 0.000 0.981 385 R CB 1.862 32.184 30.300 0.036 0.000 1.201 385 R HN 0.806 nan 8.270 nan 0.000 0.484 386 D N -0.621 119.815 120.400 0.060 0.000 2.432 386 D HA -0.045 4.595 4.640 -0.000 0.000 0.258 386 D C 0.762 177.055 176.300 -0.013 0.000 1.146 386 D CA -0.647 53.388 54.000 0.058 0.000 1.015 386 D CB 0.552 41.425 40.800 0.121 0.000 1.107 386 D HN 0.600 nan 8.370 nan 0.000 0.529 387 Q N -0.720 119.005 119.800 -0.126 0.000 2.368 387 Q HA -0.134 4.206 4.340 -0.000 0.000 0.210 387 Q C 0.425 176.186 176.000 -0.398 0.000 0.982 387 Q CA 1.161 56.783 55.803 -0.302 0.000 0.884 387 Q CB -0.472 28.004 28.738 -0.437 0.000 0.933 387 Q HN 0.452 nan 8.270 nan 0.000 0.460 388 F N 0.286 120.273 119.950 0.061 0.000 2.660 388 F HA 0.400 4.926 4.527 -0.000 0.000 0.302 388 F C 1.480 177.310 175.800 0.049 0.000 1.103 388 F CA 0.215 58.252 58.000 0.062 0.000 1.340 388 F CB 0.676 39.729 39.000 0.088 0.000 1.048 388 F HN 0.254 nan 8.300 nan 0.000 0.551 389 G N 0.691 109.563 108.800 0.121 0.000 2.159 389 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.256 389 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.256 389 G C 0.482 175.435 174.900 0.089 0.000 0.977 389 G CA -0.444 44.703 45.100 0.080 0.000 0.652 389 G HN 0.355 nan 8.290 nan 0.000 0.531 390 R N 1.413 121.989 120.500 0.128 0.000 2.390 390 R HA 0.397 4.737 4.340 -0.000 0.000 0.291 390 R C -2.163 174.188 176.300 0.085 0.000 1.070 390 R CA -1.394 54.772 56.100 0.109 0.000 1.014 390 R CB 0.841 31.214 30.300 0.122 0.000 1.007 390 R HN 0.215 nan 8.270 nan 0.000 0.466 391 P HA 0.006 nan 4.420 nan 0.000 0.271 391 P C -0.475 176.880 177.300 0.092 0.000 1.218 391 P CA -0.129 63.031 63.100 0.100 0.000 0.780 391 P CB 0.853 32.621 31.700 0.112 0.000 0.901 392 V N 4.243 124.218 119.914 0.102 0.000 2.318 392 V HA 0.195 4.315 4.120 -0.000 0.000 0.271 392 V C 0.756 176.910 176.094 0.099 0.000 1.030 392 V CA -0.380 61.974 62.300 0.089 0.000 0.844 392 V CB 0.339 32.212 31.823 0.082 0.000 1.015 392 V HN 0.451 nan 8.190 nan 0.000 0.460 393 K N 4.057 124.514 120.400 0.095 0.000 2.205 393 K HA 0.377 4.697 4.320 -0.000 0.000 0.279 393 K C 0.505 177.175 176.600 0.117 0.000 1.027 393 K CA -0.521 55.829 56.287 0.106 0.000 0.932 393 K CB 0.380 32.940 32.500 0.100 0.000 1.032 393 K HN 0.615 nan 8.250 nan 0.000 0.466 394 N N -0.028 118.743 118.700 0.118 0.000 2.721 394 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 394 N C -0.911 174.678 175.510 0.131 0.000 1.072 394 N CA 0.986 54.114 53.050 0.131 0.000 0.710 394 N CB -1.031 37.568 38.487 0.186 0.000 0.993 394 N HN 0.734 nan 8.380 nan 0.000 0.547 395 A N 0.163 123.037 122.820 0.089 0.000 2.316 395 A HA 0.535 4.855 4.320 -0.000 0.000 0.284 395 A C 0.465 178.052 177.584 0.005 0.000 1.115 395 A CA -0.519 51.562 52.037 0.074 0.000 0.812 395 A CB 0.771 19.803 19.000 0.054 0.000 1.064 395 A HN 0.295 nan 8.150 nan 0.000 0.489 396 L N 3.460 124.669 121.223 -0.024 0.000 2.278 396 L HA 0.500 4.840 4.340 -0.000 0.000 0.287 396 L C -0.613 176.178 176.870 -0.132 0.000 1.072 396 L CA 0.299 55.047 54.840 -0.152 0.000 0.819 396 L CB 0.854 42.685 42.059 -0.379 0.000 1.176 396 L HN 0.350 nan 8.230 nan 0.000 0.435 397 V N 5.538 125.355 119.914 -0.162 0.000 2.384 397 V HA 0.472 4.592 4.120 -0.000 0.000 0.287 397 V C -0.215 175.799 176.094 -0.133 0.000 1.020 397 V CA -0.648 61.565 62.300 -0.145 0.000 0.850 397 V CB 1.351 33.027 31.823 -0.245 0.000 0.987 397 V HN 0.759 nan 8.190 nan 0.000 0.436 398 E N 3.289 123.469 120.200 -0.033 0.000 2.199 398 E HA 0.719 5.068 4.350 -0.000 0.000 0.269 398 E C -0.987 175.696 176.600 0.138 0.000 0.899 398 E CA -0.645 55.768 56.400 0.022 0.000 0.772 398 E CB 2.742 32.474 29.700 0.054 0.000 1.155 398 E HN 0.603 nan 8.360 nan 0.000 0.408 399 V N -0.243 119.716 119.914 0.075 0.000 3.040 399 V HA 0.875 4.995 4.120 -0.000 0.000 0.312 399 V C -1.559 174.707 176.094 0.286 0.000 1.115 399 V CA -0.913 61.434 62.300 0.078 0.000 0.998 399 V CB 1.138 32.779 31.823 -0.303 0.000 1.042 399 V HN 0.876 nan 8.190 nan 0.000 0.433 400 W N 2.657 123.950 121.300 -0.012 0.000 3.363 400 W HA 0.844 5.504 4.660 0.001 0.000 0.306 400 W C -1.192 175.417 176.519 0.149 0.000 1.253 400 W CA -0.365 57.003 57.345 0.038 0.000 1.195 400 W CB 1.030 30.507 29.460 0.029 0.000 1.366 400 W HN 1.096 nan 8.180 nan 0.000 0.551 401 Q N 1.942 121.895 119.800 0.254 0.000 2.737 401 Q HA 0.831 5.171 4.340 -0.000 0.000 0.307 401 Q C -1.300 174.601 176.000 -0.164 0.000 0.905 401 Q CA -1.187 54.637 55.803 0.036 0.000 0.753 401 Q CB 1.625 30.335 28.738 -0.046 0.000 1.463 401 Q HN 0.938 nan 8.270 nan 0.000 0.455 402 A N 0.492 122.922 122.820 -0.650 0.000 2.239 402 A HA 0.501 4.821 4.320 -0.000 0.000 0.303 402 A C -0.214 177.208 177.584 -0.269 0.000 1.114 402 A CA -0.213 51.350 52.037 -0.790 0.000 0.871 402 A CB 0.103 18.518 19.000 -0.976 0.000 1.201 402 A HN 0.872 nan 8.150 nan 0.000 0.506 403 N N -1.153 117.408 118.700 -0.232 0.000 2.514 403 N HA 0.439 5.179 4.740 -0.000 0.000 0.299 403 N C 0.894 176.198 175.510 -0.343 0.000 1.292 403 N CA -0.099 52.694 53.050 -0.428 0.000 0.963 403 N CB 0.881 39.210 38.487 -0.262 0.000 1.124 403 N HN 0.496 nan 8.380 nan 0.000 0.580 404 A N -0.297 122.309 122.820 -0.356 0.000 2.125 404 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 404 A C 1.808 179.337 177.584 -0.091 0.000 1.156 404 A CA 0.988 52.892 52.037 -0.222 0.000 0.671 404 A CB -0.712 18.163 19.000 -0.209 0.000 0.794 404 A HN 0.629 nan 8.150 nan 0.000 0.459 405 S N -1.819 113.855 115.700 -0.045 0.000 2.524 405 S HA 0.358 4.828 4.470 -0.000 0.000 0.216 405 S C 1.378 176.104 174.600 0.209 0.000 0.987 405 S CA 0.699 58.939 58.200 0.067 0.000 0.909 405 S CB 0.211 63.435 63.200 0.040 0.000 0.781 405 S HN 1.582 nan 8.310 nan 0.000 0.521 406 G N 1.814 110.686 108.800 0.120 0.000 2.132 406 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.234 406 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.234 406 G C -0.021 174.961 174.900 0.137 0.000 0.989 406 G CA -0.189 45.038 45.100 0.211 0.000 0.676 406 G HN 0.409 nan 8.290 nan 0.000 0.522 407 R N -0.007 120.539 120.500 0.077 0.000 2.294 407 R HA 0.675 5.015 4.340 -0.000 0.000 0.319 407 R C -0.449 175.845 176.300 -0.010 0.000 0.984 407 R CA -0.902 55.255 56.100 0.095 0.000 0.861 407 R CB 0.195 30.564 30.300 0.114 0.000 1.104 407 R HN 0.164 nan 8.270 nan 0.000 0.451 408 Y N 2.287 122.587 120.300 0.001 0.000 2.320 408 Y HA 0.325 4.875 4.550 -0.001 0.000 0.324 408 Y C 0.933 176.879 175.900 0.077 0.000 1.190 408 Y CA -0.365 57.759 58.100 0.040 0.000 1.215 408 Y CB 1.216 39.671 38.460 -0.007 0.000 1.221 408 Y HN 0.405 nan 8.280 nan 0.000 0.486 409 R N 3.745 124.391 120.500 0.242 0.000 3.701 409 R HA 0.095 4.434 4.340 -0.000 0.000 0.210 409 R C -1.204 175.181 176.300 0.142 0.000 1.598 409 R CA 0.091 56.272 56.100 0.135 0.000 1.427 409 R CB -0.585 29.731 30.300 0.026 0.000 1.339 409 R HN 0.663 nan 8.270 nan 0.000 0.720 410 H N 2.875 121.981 119.070 0.059 0.000 2.771 410 H HA 0.229 4.785 4.556 -0.000 0.000 0.361 410 H C -2.000 173.328 175.328 -0.001 0.000 1.108 410 H CA -2.011 54.039 56.048 0.004 0.000 1.201 410 H CB 2.572 32.316 29.762 -0.030 0.000 1.681 410 H HN 0.192 nan 8.280 nan 0.000 0.534 411 P HA -0.142 nan 4.420 nan 0.000 0.216 411 P C 0.260 177.661 177.300 0.169 0.000 1.150 411 P CA 1.256 64.389 63.100 0.056 0.000 0.843 411 P CB 0.412 32.077 31.700 -0.059 0.000 0.787 412 N N -0.236 118.685 118.700 0.369 0.000 2.434 412 N HA -0.020 4.719 4.740 -0.000 0.000 0.196 412 N C 0.082 175.622 175.510 0.051 0.000 1.183 412 N CA -0.146 52.993 53.050 0.148 0.000 0.849 412 N CB -0.134 38.389 38.487 0.059 0.000 0.992 412 N HN 0.111 nan 8.380 nan 0.000 0.460 413 D N 0.879 121.333 120.400 0.089 0.000 2.441 413 D HA 0.116 4.756 4.640 -0.000 0.000 0.231 413 D C 0.022 176.377 176.300 0.091 0.000 1.073 413 D CA -0.316 53.721 54.000 0.062 0.000 0.850 413 D CB 0.767 41.619 40.800 0.086 0.000 1.062 413 D HN -0.089 nan 8.370 nan 0.000 0.524 414 Q N 2.760 122.612 119.800 0.087 0.000 2.188 414 Q HA 0.026 4.366 4.340 -0.000 0.000 0.212 414 Q C -0.250 175.822 176.000 0.120 0.000 0.846 414 Q CA -0.564 55.289 55.803 0.084 0.000 0.989 414 Q CB -0.132 28.642 28.738 0.060 0.000 1.114 414 Q HN 0.541 nan 8.270 nan 0.000 0.488 415 Y N 1.226 121.531 120.300 0.008 0.000 2.712 415 Y HA -0.113 4.436 4.550 -0.000 0.000 0.333 415 Y C 1.380 177.295 175.900 0.026 0.000 1.225 415 Y CA -0.233 57.874 58.100 0.010 0.000 1.499 415 Y CB 0.447 38.908 38.460 0.001 0.000 1.288 415 Y HN 0.183 nan 8.280 nan 0.000 0.575 416 I N 4.146 124.441 120.570 -0.460 0.000 2.850 416 I HA -0.057 4.112 4.170 -0.000 0.000 0.266 416 I C 1.155 176.887 176.117 -0.642 0.000 1.257 416 I CA 0.842 61.872 61.300 -0.450 0.000 1.465 416 I CB -0.692 37.148 38.000 -0.268 0.000 1.091 416 I HN 0.850 nan 8.210 nan 0.000 0.467 417 G N 1.282 109.305 108.800 -1.296 0.000 2.353 417 G HA2 0.321 4.281 3.960 -0.000 0.000 0.239 417 G HA3 0.321 4.281 3.960 -0.000 0.000 0.239 417 G C 0.058 174.826 174.900 -0.220 0.000 1.295 417 G CA 0.115 44.840 45.100 -0.626 0.000 0.884 417 G HN 0.491 nan 8.290 nan 0.000 0.537 418 A N 4.167 126.919 122.820 -0.113 0.000 2.477 418 A HA 0.498 4.817 4.320 -0.000 0.000 0.246 418 A C 0.792 178.371 177.584 -0.008 0.000 1.078 418 A CA -0.282 51.724 52.037 -0.051 0.000 0.770 418 A CB 0.235 19.213 19.000 -0.037 0.000 1.011 418 A HN 0.622 nan 8.150 nan 0.000 0.494 419 M N 1.892 121.500 119.600 0.013 0.000 2.242 419 M HA 0.134 4.614 4.480 -0.000 0.000 0.344 419 M C -0.222 176.113 176.300 0.059 0.000 1.140 419 M CA 0.056 55.386 55.300 0.050 0.000 1.160 419 M CB 0.741 33.378 32.600 0.061 0.000 1.491 419 M HN 0.727 nan 8.290 nan 0.000 0.459 420 D N 4.760 125.219 120.400 0.098 0.000 2.414 420 D HA 0.305 4.945 4.640 -0.000 0.000 0.232 420 D C -1.696 174.708 176.300 0.175 0.000 1.070 420 D CA -1.675 52.394 54.000 0.115 0.000 0.839 420 D CB 1.752 42.622 40.800 0.118 0.000 1.079 420 D HN 0.269 nan 8.370 nan 0.000 0.521 421 P HA -0.089 nan 4.420 nan 0.000 0.223 421 P C 0.078 177.477 177.300 0.165 0.000 1.144 421 P CA 0.763 63.945 63.100 0.137 0.000 0.783 421 P CB 0.375 32.118 31.700 0.072 0.000 0.771 422 N N -1.819 116.997 118.700 0.192 0.000 2.238 422 N HA 0.169 4.909 4.740 -0.000 0.000 0.222 422 N C -0.666 175.060 175.510 0.359 0.000 1.133 422 N CA -0.360 52.811 53.050 0.202 0.000 0.854 422 N CB 0.092 38.657 38.487 0.131 0.000 1.041 422 N HN 0.060 nan 8.380 nan 0.000 0.510 423 F N -0.627 119.471 119.950 0.248 0.000 2.547 423 F HA 0.549 5.075 4.527 -0.000 0.000 0.316 423 F C 0.886 176.731 175.800 0.075 0.000 1.121 423 F CA -0.852 57.253 58.000 0.175 0.000 0.911 423 F CB 1.536 40.578 39.000 0.070 0.000 1.179 423 F HN -0.114 nan 8.300 nan 0.000 0.443 424 G N 1.666 110.011 108.800 -0.759 0.000 2.570 424 G HA2 0.369 4.329 3.960 -0.000 0.000 0.209 424 G HA3 0.369 4.329 3.960 -0.000 0.000 0.209 424 G C 0.977 175.456 174.900 -0.702 0.000 1.168 424 G CA 0.295 44.819 45.100 -0.960 0.000 0.831 424 G HN 1.732 nan 8.290 nan 0.000 0.564 425 G N -1.498 106.692 108.800 -1.016 0.000 2.148 425 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.203 425 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.203 425 G C 0.228 175.064 174.900 -0.108 0.000 0.993 425 G CA 0.389 45.257 45.100 -0.387 0.000 0.661 425 G HN 1.671 nan 8.290 nan 0.000 0.518 426 C N -1.189 117.999 119.300 -0.186 0.000 3.086 426 C HA 1.062 5.522 4.460 -0.000 0.000 0.311 426 C C 0.550 175.494 174.990 -0.076 0.000 1.260 426 C CA 0.070 59.061 59.018 -0.046 0.000 1.426 426 C CB 1.680 29.405 27.740 -0.024 0.000 1.826 426 C HN 1.909 nan 8.230 nan 0.000 0.474 427 G N 1.436 110.201 108.800 -0.059 0.000 2.645 427 G HA2 0.948 4.908 3.960 -0.000 0.000 0.292 427 G HA3 0.948 4.908 3.960 -0.000 0.000 0.292 427 G C -1.703 173.141 174.900 -0.093 0.000 1.415 427 G CA -0.751 44.305 45.100 -0.074 0.000 0.785 427 G HN 1.404 nan 8.290 nan 0.000 0.483 428 R N -1.900 118.541 120.500 -0.098 0.000 2.712 428 R HA 0.799 5.138 4.340 -0.000 0.000 0.272 428 R C -1.508 174.641 176.300 -0.251 0.000 1.032 428 R CA -0.968 55.046 56.100 -0.143 0.000 0.874 428 R CB 1.377 31.656 30.300 -0.035 0.000 1.256 428 R HN 0.642 nan 8.270 nan 0.000 0.468 429 M N 0.924 120.307 119.600 -0.362 0.000 2.949 429 M HA 0.462 4.941 4.480 -0.000 0.000 0.270 429 M C -1.622 174.408 176.300 -0.450 0.000 1.221 429 M CA -0.689 54.346 55.300 -0.440 0.000 0.818 429 M CB 1.984 34.477 32.600 -0.179 0.000 1.635 429 M HN 0.437 nan 8.290 nan 0.000 0.492 430 L N 1.074 122.076 121.223 -0.369 0.000 2.362 430 L HA 0.712 5.051 4.340 -0.000 0.000 0.275 430 L C -0.122 176.711 176.870 -0.063 0.000 0.998 430 L CA -0.918 53.806 54.840 -0.194 0.000 0.820 430 L CB 2.369 44.345 42.059 -0.139 0.000 1.270 430 L HN 0.914 nan 8.230 nan 0.000 0.415 431 T N -2.073 112.479 114.554 -0.004 0.000 2.900 431 T HA 0.212 4.562 4.350 -0.000 0.000 0.307 431 T C -0.094 174.655 174.700 0.082 0.000 1.065 431 T CA -0.898 61.235 62.100 0.055 0.000 1.105 431 T CB 1.001 69.917 68.868 0.080 0.000 0.979 431 T HN 0.616 nan 8.240 nan 0.000 0.544 432 D N 0.674 121.143 120.400 0.115 0.000 2.425 432 D HA 0.138 4.777 4.640 -0.000 0.000 0.274 432 D C 0.696 177.074 176.300 0.129 0.000 1.242 432 D CA -0.724 53.351 54.000 0.124 0.000 1.060 432 D CB 0.058 40.946 40.800 0.146 0.000 1.112 432 D HN 0.465 nan 8.370 nan 0.000 0.561 433 D N -1.185 119.286 120.400 0.119 0.000 2.350 433 D HA -0.088 4.552 4.640 -0.000 0.000 0.216 433 D C 0.485 176.859 176.300 0.123 0.000 0.968 433 D CA 0.653 54.719 54.000 0.110 0.000 0.894 433 D CB -0.124 40.731 40.800 0.091 0.000 0.909 433 D HN 0.327 nan 8.370 nan 0.000 0.520 434 N N -0.296 118.499 118.700 0.158 0.000 2.236 434 N HA 0.095 4.835 4.740 -0.000 0.000 0.196 434 N C 1.273 176.957 175.510 0.288 0.000 1.114 434 N CA 0.460 53.631 53.050 0.202 0.000 0.859 434 N CB 1.470 40.092 38.487 0.226 0.000 0.982 434 N HN 0.154 nan 8.380 nan 0.000 0.493 435 G N 0.954 109.894 108.800 0.232 0.000 2.143 435 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.249 435 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.249 435 G C -0.210 174.827 174.900 0.228 0.000 0.981 435 G CA 0.087 45.324 45.100 0.228 0.000 0.665 435 G HN 0.464 nan 8.290 nan 0.000 0.528 436 Y N 1.171 121.468 120.300 -0.005 0.000 2.309 436 Y HA 0.585 5.135 4.550 -0.001 0.000 0.327 436 Y C 0.302 176.145 175.900 -0.096 0.000 1.172 436 Y CA -0.892 57.023 58.100 -0.308 0.000 1.280 436 Y CB 0.475 38.701 38.460 -0.390 0.000 1.234 436 Y HN 0.568 nan 8.280 nan 0.000 0.512 437 Y N 3.250 123.033 120.300 -0.861 0.000 2.581 437 Y HA 0.759 5.309 4.550 -0.001 0.000 0.345 437 Y C -2.102 173.369 175.900 -0.714 0.000 1.036 437 Y CA -1.739 56.023 58.100 -0.564 0.000 1.042 437 Y CB 1.340 39.644 38.460 -0.260 0.000 1.289 437 Y HN 0.560 nan 8.280 nan 0.000 0.471 438 V N 4.464 124.264 119.914 -0.189 0.000 2.882 438 V HA 0.703 4.823 4.120 -0.000 0.000 0.295 438 V C -2.084 174.118 176.094 0.179 0.000 1.273 438 V CA -0.799 61.412 62.300 -0.149 0.000 0.949 438 V CB 1.484 33.165 31.823 -0.238 0.000 1.071 438 V HN 1.109 nan 8.190 nan 0.000 0.432 439 F N 4.099 124.080 119.950 0.052 0.000 2.643 439 F HA 0.865 5.392 4.527 -0.000 0.000 0.314 439 F C -0.842 175.004 175.800 0.075 0.000 1.096 439 F CA -1.136 56.906 58.000 0.070 0.000 0.953 439 F CB 1.682 40.743 39.000 0.102 0.000 1.345 439 F HN 0.641 nan 8.300 nan 0.000 0.468 440 R N 0.876 121.493 120.500 0.195 0.000 2.711 440 R HA 0.787 5.127 4.340 -0.000 0.000 0.284 440 R C -1.248 175.196 176.300 0.240 0.000 0.968 440 R CA -0.222 55.929 56.100 0.085 0.000 0.924 440 R CB 2.078 32.422 30.300 0.073 0.000 1.162 440 R HN 1.096 nan 8.270 nan 0.000 0.465 441 T N 2.156 116.819 114.554 0.182 0.000 2.658 441 T HA 0.387 4.736 4.350 -0.000 0.000 0.306 441 T C -1.693 173.113 174.700 0.175 0.000 1.544 441 T CA -0.641 61.632 62.100 0.289 0.000 0.991 441 T CB 0.851 69.979 68.868 0.432 0.000 1.774 441 T HN 0.310 nan 8.240 nan 0.000 0.479 442 I N 2.623 123.294 120.570 0.169 0.000 2.359 442 I HA 0.417 4.587 4.170 -0.000 0.000 0.294 442 I C 0.453 176.490 176.117 -0.133 0.000 0.987 442 I CA -0.730 60.530 61.300 -0.067 0.000 1.225 442 I CB 1.478 39.285 38.000 -0.321 0.000 1.366 442 I HN 0.678 nan 8.210 nan 0.000 0.466 443 K N 8.396 128.680 120.400 -0.193 0.000 2.436 443 K HA 0.160 4.479 4.320 -0.000 0.000 0.282 443 K C -2.190 174.206 176.600 -0.339 0.000 1.044 443 K CA -0.994 55.094 56.287 -0.332 0.000 1.028 443 K CB 0.464 32.698 32.500 -0.443 0.000 0.919 443 K HN 0.316 nan 8.250 nan 0.000 0.474 444 P HA 0.052 nan 4.420 nan 0.000 0.271 444 P C -0.291 176.869 177.300 -0.233 0.000 1.218 444 P CA -0.314 62.621 63.100 -0.276 0.000 0.780 444 P CB 1.068 32.609 31.700 -0.265 0.000 0.901 445 G N 2.809 111.527 108.800 -0.137 0.000 2.425 445 G HA2 0.510 4.470 3.960 -0.000 0.000 0.302 445 G HA3 0.510 4.470 3.960 -0.000 0.000 0.302 445 G C -2.680 172.252 174.900 0.054 0.000 1.159 445 G CA -1.525 43.553 45.100 -0.037 0.000 0.865 445 G HN 0.305 nan 8.290 nan 0.000 0.515 446 P HA 0.339 nan 4.420 nan 0.000 0.273 446 P C -1.245 176.209 177.300 0.256 0.000 1.250 446 P CA 0.031 63.193 63.100 0.104 0.000 0.793 446 P CB 0.415 32.211 31.700 0.159 0.000 1.011 447 Y N -3.420 117.011 120.300 0.219 0.000 2.592 447 Y HA 0.607 5.158 4.550 0.000 0.000 0.334 447 Y C -3.210 172.453 175.900 -0.396 0.000 1.136 447 Y CA -3.336 54.689 58.100 -0.125 0.000 1.042 447 Y CB 0.111 38.441 38.460 -0.215 0.000 1.325 447 Y HN 0.193 nan 8.280 nan 0.000 0.457 448 P HA 0.239 nan 4.420 nan 0.000 0.277 448 P C -1.100 176.097 177.300 -0.172 0.000 1.240 448 P CA 0.244 62.674 63.100 -1.117 0.000 0.798 448 P CB 1.468 32.207 31.700 -1.602 0.000 0.979 449 W N 1.102 122.188 121.300 -0.356 0.000 3.146 449 W HA 0.476 5.135 4.660 -0.001 0.000 0.319 449 W C -1.542 174.908 176.519 -0.115 0.000 1.258 449 W CA -1.294 55.971 57.345 -0.135 0.000 1.189 449 W CB 0.664 30.136 29.460 0.020 0.000 1.412 449 W HN 0.331 nan 8.180 nan 0.000 0.567 450 R N 2.884 123.351 120.500 -0.055 0.000 2.391 450 R HA 0.185 4.524 4.340 -0.000 0.000 0.310 450 R C -0.030 176.074 176.300 -0.327 0.000 1.174 450 R CA 0.359 56.328 56.100 -0.219 0.000 1.118 450 R CB -0.026 30.223 30.300 -0.085 0.000 1.134 450 R HN 0.583 nan 8.270 nan 0.000 0.524 451 N N 2.016 120.311 118.700 -0.675 0.000 2.831 451 N HA 0.176 4.916 4.740 -0.000 0.000 0.233 451 N C -0.446 174.848 175.510 -0.359 0.000 1.031 451 N CA 0.302 52.992 53.050 -0.598 0.000 1.198 451 N CB 0.618 38.460 38.487 -1.074 0.000 1.595 451 N HN 0.287 nan 8.380 nan 0.000 0.588 452 R N 0.343 120.615 120.500 -0.379 0.000 2.536 452 R HA 0.283 4.623 4.340 -0.000 0.000 0.279 452 R C 0.852 177.015 176.300 -0.228 0.000 1.001 452 R CA -0.591 55.379 56.100 -0.217 0.000 1.027 452 R CB 1.208 31.412 30.300 -0.159 0.000 1.096 452 R HN 0.284 nan 8.270 nan 0.000 0.502 453 I N 1.516 122.002 120.570 -0.139 0.000 2.185 453 I HA -0.314 3.856 4.170 -0.000 0.000 0.246 453 I C 0.891 176.944 176.117 -0.107 0.000 1.088 453 I CA 1.769 63.002 61.300 -0.112 0.000 1.347 453 I CB -0.157 37.811 38.000 -0.053 0.000 1.041 453 I HN 0.514 nan 8.210 nan 0.000 0.415 454 N N 1.080 119.747 118.700 -0.055 0.000 2.839 454 N HA 0.073 4.812 4.740 -0.000 0.000 0.314 454 N C -0.534 175.024 175.510 0.079 0.000 1.449 454 N CA -0.065 53.022 53.050 0.061 0.000 1.050 454 N CB -0.188 38.392 38.487 0.155 0.000 1.364 454 N HN 0.284 nan 8.380 nan 0.000 0.512 455 E N -0.210 119.869 120.200 -0.201 0.000 2.301 455 E HA 0.319 4.669 4.350 -0.000 0.000 0.275 455 E C -1.252 175.272 176.600 -0.127 0.000 1.030 455 E CA -0.217 56.034 56.400 -0.249 0.000 0.852 455 E CB 0.716 29.878 29.700 -0.897 0.000 1.060 455 E HN 0.116 nan 8.360 nan 0.000 0.401 456 W N 3.361 124.743 121.300 0.137 0.000 2.900 456 W HA 0.414 5.074 4.660 -0.000 0.000 0.336 456 W C -0.370 176.271 176.519 0.202 0.000 1.064 456 W CA -0.754 56.718 57.345 0.212 0.000 1.237 456 W CB 1.213 30.714 29.460 0.070 0.000 1.391 456 W HN 0.243 nan 8.180 nan 0.000 0.468 457 R N 3.886 124.496 120.500 0.183 0.000 2.390 457 R HA 0.330 4.670 4.340 -0.000 0.000 0.291 457 R C -2.094 174.173 176.300 -0.056 0.000 1.070 457 R CA -1.484 54.525 56.100 -0.152 0.000 1.014 457 R CB 0.687 30.529 30.300 -0.763 0.000 1.007 457 R HN 0.148 nan 8.270 nan 0.000 0.466 458 P HA 0.052 nan 4.420 nan 0.000 0.274 458 P C -0.626 176.787 177.300 0.189 0.000 1.256 458 P CA -0.346 62.820 63.100 0.110 0.000 0.795 458 P CB 0.562 32.324 31.700 0.104 0.000 1.038 459 A N 2.184 125.097 122.820 0.154 0.000 2.540 459 A HA 0.297 4.617 4.320 -0.000 0.000 0.239 459 A C 0.608 178.320 177.584 0.214 0.000 1.061 459 A CA 0.455 52.546 52.037 0.090 0.000 0.758 459 A CB -0.728 18.245 19.000 -0.045 0.000 0.991 459 A HN 0.867 nan 8.150 nan 0.000 0.502 460 H N -0.418 118.587 119.070 -0.109 0.000 3.014 460 H HA 0.646 5.202 4.556 -0.000 0.000 0.337 460 H C -1.934 173.053 175.328 -0.569 0.000 1.320 460 H CA -1.238 54.531 56.048 -0.464 0.000 1.128 460 H CB 0.969 30.248 29.762 -0.804 0.000 1.862 460 H HN 0.457 nan 8.280 nan 0.000 0.536 461 I N 2.491 122.463 120.570 -0.996 0.000 2.447 461 I HA 0.169 4.339 4.170 -0.000 0.000 0.287 461 I C -0.153 175.403 176.117 -0.936 0.000 1.023 461 I CA -0.659 60.071 61.300 -0.949 0.000 1.083 461 I CB 1.667 39.056 38.000 -1.019 0.000 1.245 461 I HN 0.445 nan 8.210 nan 0.000 0.434 462 H N 6.486 125.075 119.070 -0.801 0.000 2.652 462 H HA 0.355 4.911 4.556 0.000 0.000 0.349 462 H C -0.827 173.985 175.328 -0.862 0.000 1.099 462 H CA 0.404 55.775 56.048 -1.129 0.000 1.417 462 H CB 1.109 29.464 29.762 -2.345 0.000 1.457 462 H HN 0.449 nan 8.280 nan 0.000 0.568 463 F N -0.366 119.265 119.950 -0.532 0.000 2.613 463 F HA 0.525 5.051 4.527 -0.001 0.000 0.310 463 F C -0.800 174.999 175.800 -0.001 0.000 1.085 463 F CA -1.007 56.874 58.000 -0.198 0.000 0.945 463 F CB 1.742 40.700 39.000 -0.070 0.000 1.298 463 F HN 0.352 nan 8.300 nan 0.000 0.455 464 S N 2.459 118.329 115.700 0.284 0.000 2.541 464 S HA 0.861 5.331 4.470 -0.000 0.000 0.280 464 S C -1.969 172.722 174.600 0.152 0.000 1.112 464 S CA -0.462 57.850 58.200 0.187 0.000 0.925 464 S CB 1.415 64.748 63.200 0.222 0.000 1.067 464 S HN 0.694 nan 8.310 nan 0.000 0.479 465 L N 4.142 125.422 121.223 0.096 0.000 2.408 465 L HA 0.666 5.006 4.340 -0.000 0.000 0.268 465 L C -0.903 175.975 176.870 0.014 0.000 0.986 465 L CA -0.203 54.667 54.840 0.050 0.000 0.820 465 L CB 1.900 44.002 42.059 0.073 0.000 1.303 465 L HN 0.683 nan 8.230 nan 0.000 0.411 466 I N 2.457 123.042 120.570 0.026 0.000 2.439 466 I HA 0.707 4.877 4.170 -0.000 0.000 0.285 466 I C 0.110 176.307 176.117 0.133 0.000 1.021 466 I CA -0.212 61.145 61.300 0.095 0.000 1.091 466 I CB 1.735 39.843 38.000 0.180 0.000 1.242 466 I HN 0.792 nan 8.210 nan 0.000 0.439 467 A N 4.355 127.253 122.820 0.130 0.000 3.533 467 A HA 0.422 4.742 4.320 -0.000 0.000 0.189 467 A C 0.543 178.231 177.584 0.174 0.000 1.339 467 A CA 0.060 52.180 52.037 0.138 0.000 1.552 467 A CB -0.084 18.971 19.000 0.091 0.000 1.591 467 A HN 0.630 nan 8.150 nan 0.000 0.603 468 D N -0.640 119.851 120.400 0.151 0.000 2.249 468 D HA 0.324 4.964 4.640 -0.000 0.000 0.205 468 D C 0.730 177.147 176.300 0.195 0.000 0.962 468 D CA 1.311 55.410 54.000 0.165 0.000 0.860 468 D CB 0.147 41.026 40.800 0.132 0.000 0.955 468 D HN 0.544 nan 8.370 nan 0.000 0.505 469 G N -1.241 107.649 108.800 0.149 0.000 2.524 469 G HA2 0.151 4.110 3.960 -0.000 0.000 0.310 469 G HA3 0.151 4.110 3.960 -0.000 0.000 0.310 469 G C -0.442 174.483 174.900 0.041 0.000 1.279 469 G CA -0.842 44.308 45.100 0.084 0.000 0.974 469 G HN 0.142 nan 8.290 nan 0.000 0.484 470 W N 1.855 123.102 121.300 -0.088 0.000 2.374 470 W HA -0.151 4.509 4.660 0.000 0.000 0.288 470 W C 1.982 178.417 176.519 -0.140 0.000 1.218 470 W CA 1.188 58.490 57.345 -0.071 0.000 1.245 470 W CB 0.212 29.656 29.460 -0.027 0.000 1.126 470 W HN 0.607 nan 8.180 nan 0.000 0.545 471 A N 0.281 122.999 122.820 -0.169 0.000 2.070 471 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 471 A C 1.783 179.130 177.584 -0.395 0.000 1.159 471 A CA 1.595 53.448 52.037 -0.307 0.000 0.656 471 A CB -0.710 18.085 19.000 -0.341 0.000 0.800 471 A HN 0.523 nan 8.150 nan 0.000 0.453 472 Q N -1.111 118.425 119.800 -0.439 0.000 2.432 472 Q HA 0.021 4.361 4.340 -0.000 0.000 0.205 472 Q C 0.687 176.549 176.000 -0.230 0.000 0.945 472 Q CA -0.227 55.401 55.803 -0.293 0.000 0.924 472 Q CB 0.041 28.651 28.738 -0.214 0.000 1.016 472 Q HN 0.477 nan 8.270 nan 0.000 0.503 473 R N 1.610 121.901 120.500 -0.348 0.000 2.481 473 R HA 0.013 4.353 4.340 -0.000 0.000 0.291 473 R C -1.181 174.962 176.300 -0.262 0.000 0.934 473 R CA 0.530 56.397 56.100 -0.389 0.000 1.116 473 R CB -0.168 29.655 30.300 -0.795 0.000 0.895 473 R HN 0.033 nan 8.270 nan 0.000 0.410 474 L N 5.237 126.367 121.223 -0.155 0.000 2.472 474 L HA 0.611 4.951 4.340 -0.000 0.000 0.260 474 L C -1.498 175.324 176.870 -0.080 0.000 0.963 474 L CA -0.479 54.302 54.840 -0.099 0.000 0.829 474 L CB 1.813 43.861 42.059 -0.019 0.000 1.348 474 L HN 0.690 nan 8.230 nan 0.000 0.408 475 I N 3.035 123.529 120.570 -0.126 0.000 2.582 475 I HA 0.729 4.899 4.170 -0.000 0.000 0.292 475 I C -0.391 175.520 176.117 -0.343 0.000 1.066 475 I CA -0.199 60.991 61.300 -0.183 0.000 1.053 475 I CB 2.194 40.166 38.000 -0.045 0.000 1.241 475 I HN 0.742 nan 8.210 nan 0.000 0.421 476 S N 4.014 119.262 115.700 -0.753 0.000 2.815 476 S HA 0.580 5.050 4.470 -0.000 0.000 0.296 476 S C -2.019 172.000 174.600 -0.968 0.000 1.224 476 S CA -0.497 57.239 58.200 -0.772 0.000 0.938 476 S CB 1.944 64.754 63.200 -0.650 0.000 1.285 476 S HN 0.634 nan 8.310 nan 0.000 0.549 477 Q N 0.261 119.686 119.800 -0.625 0.000 2.377 477 Q HA 0.562 4.901 4.340 -0.000 0.000 0.279 477 Q C -1.752 174.062 176.000 -0.309 0.000 1.049 477 Q CA -0.682 54.779 55.803 -0.569 0.000 0.825 477 Q CB 2.158 30.456 28.738 -0.733 0.000 1.401 477 Q HN 0.574 nan 8.270 nan 0.000 0.404 478 F N -0.866 118.755 119.950 -0.549 0.000 2.561 478 F HA 0.771 5.297 4.527 -0.001 0.000 0.321 478 F C -1.441 173.725 175.800 -1.057 0.000 1.065 478 F CA -0.928 56.598 58.000 -0.790 0.000 0.934 478 F CB 0.789 38.916 39.000 -1.456 0.000 1.215 478 F HN 0.419 nan 8.300 nan 0.000 0.471 479 Y N 0.579 120.774 120.300 -0.175 0.000 2.675 479 Y HA 0.689 5.240 4.550 0.000 0.000 0.328 479 Y C -1.001 174.685 175.900 -0.357 0.000 1.092 479 Y CA -1.619 56.360 58.100 -0.202 0.000 1.190 479 Y CB 1.120 39.548 38.460 -0.054 0.000 1.350 479 Y HN 0.454 nan 8.280 nan 0.000 0.525 480 F N 0.237 120.243 119.950 0.093 0.000 2.427 480 F HA 0.276 4.803 4.527 -0.001 0.000 0.346 480 F C 0.349 176.206 175.800 0.096 0.000 1.120 480 F CA -1.350 56.628 58.000 -0.037 0.000 1.033 480 F CB 1.129 39.986 39.000 -0.239 0.000 1.126 480 F HN 0.422 nan 8.300 nan 0.000 0.462 481 E N 1.904 122.293 120.200 0.315 0.000 2.608 481 E HA 0.215 4.565 4.350 -0.000 0.000 0.259 481 E C 1.223 177.965 176.600 0.237 0.000 0.951 481 E CA 1.210 57.768 56.400 0.263 0.000 0.945 481 E CB 0.171 30.042 29.700 0.284 0.000 0.916 481 E HN 0.945 nan 8.360 nan 0.000 0.477 482 G N 4.083 112.974 108.800 0.153 0.000 2.241 482 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 482 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 482 G C 0.113 175.067 174.900 0.090 0.000 0.998 482 G CA 0.108 45.277 45.100 0.114 0.000 0.621 482 G HN 0.742 nan 8.290 nan 0.000 0.519 483 D N 1.768 122.234 120.400 0.111 0.000 2.472 483 D HA 0.299 4.938 4.640 -0.000 0.000 0.248 483 D C 2.065 178.386 176.300 0.036 0.000 1.174 483 D CA 0.983 55.030 54.000 0.079 0.000 0.883 483 D CB 0.923 41.797 40.800 0.122 0.000 1.149 483 D HN 0.427 nan 8.370 nan 0.000 0.488 484 T N 1.465 116.026 114.554 0.012 0.000 2.995 484 T HA -0.063 4.287 4.350 -0.000 0.000 0.269 484 T C 2.140 176.828 174.700 -0.019 0.000 1.091 484 T CA 0.297 62.392 62.100 -0.008 0.000 1.128 484 T CB -0.088 68.769 68.868 -0.019 0.000 0.891 484 T HN 0.418 nan 8.240 nan 0.000 0.492 485 L N 0.129 121.344 121.223 -0.012 0.000 2.456 485 L HA 0.157 4.497 4.340 -0.000 0.000 0.224 485 L C 2.426 179.271 176.870 -0.043 0.000 1.148 485 L CA 0.538 55.373 54.840 -0.008 0.000 0.825 485 L CB -0.624 41.452 42.059 0.028 0.000 0.937 485 L HN 0.272 nan 8.230 nan 0.000 0.450 486 I N 0.077 120.602 120.570 -0.075 0.000 2.208 486 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 486 I C 1.740 177.771 176.117 -0.144 0.000 1.097 486 I CA 1.343 62.538 61.300 -0.175 0.000 1.363 486 I CB -0.316 37.588 38.000 -0.160 0.000 1.051 486 I HN 0.313 nan 8.210 nan 0.000 0.413 487 D N 0.095 120.447 120.400 -0.080 0.000 2.371 487 D HA -0.049 4.591 4.640 -0.000 0.000 0.221 487 D C 1.749 178.022 176.300 -0.046 0.000 0.986 487 D CA 0.816 54.780 54.000 -0.060 0.000 0.899 487 D CB 0.205 40.982 40.800 -0.038 0.000 0.902 487 D HN 0.255 nan 8.370 nan 0.000 0.530 488 S N -0.383 115.295 115.700 -0.038 0.000 2.578 488 S HA 0.036 4.505 4.470 -0.000 0.000 0.228 488 S C 0.704 175.308 174.600 0.007 0.000 1.022 488 S CA -0.522 57.672 58.200 -0.010 0.000 0.967 488 S CB 0.750 63.955 63.200 0.008 0.000 0.914 488 S HN 0.304 nan 8.310 nan 0.000 0.515 489 C N 4.723 124.010 119.300 -0.022 0.000 2.651 489 C HA 0.258 4.718 4.460 -0.000 0.000 0.410 489 C C -1.270 173.721 174.990 0.002 0.000 1.372 489 C CA -1.594 57.425 59.018 0.003 0.000 1.707 489 C CB 0.273 27.950 27.740 -0.105 0.000 2.501 489 C HN 0.304 nan 8.230 nan 0.000 0.598 490 P HA -0.071 nan 4.420 nan 0.000 0.218 490 P C 1.439 178.737 177.300 -0.004 0.000 1.149 490 P CA 1.451 64.594 63.100 0.071 0.000 0.817 490 P CB 0.070 31.863 31.700 0.155 0.000 0.785 491 I N -1.426 119.093 120.570 -0.085 0.000 2.252 491 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 491 I C 2.122 178.128 176.117 -0.186 0.000 1.102 491 I CA 1.024 62.145 61.300 -0.298 0.000 1.385 491 I CB -0.531 37.175 38.000 -0.489 0.000 1.064 491 I HN -0.059 nan 8.210 nan 0.000 0.414 492 L N 1.039 122.163 121.223 -0.166 0.000 2.141 492 L HA -0.129 4.210 4.340 -0.000 0.000 0.209 492 L C 2.081 178.890 176.870 -0.102 0.000 1.094 492 L CA 1.808 56.552 54.840 -0.161 0.000 0.763 492 L CB -0.554 41.312 42.059 -0.323 0.000 0.908 492 L HN 0.045 nan 8.230 nan 0.000 0.437 493 K N -1.018 119.334 120.400 -0.080 0.000 2.525 493 K HA -0.014 4.305 4.320 -0.000 0.000 0.192 493 K C 1.641 178.228 176.600 -0.022 0.000 1.029 493 K CA 0.996 57.256 56.287 -0.045 0.000 1.029 493 K CB -0.174 32.308 32.500 -0.031 0.000 0.814 493 K HN 0.565 nan 8.250 nan 0.000 0.503 494 T N -1.041 113.500 114.554 -0.023 0.000 3.035 494 T HA 0.037 4.387 4.350 -0.000 0.000 0.268 494 T C 0.886 175.595 174.700 0.015 0.000 1.109 494 T CA 0.259 62.363 62.100 0.007 0.000 1.119 494 T CB -0.248 68.632 68.868 0.020 0.000 0.900 494 T HN 0.010 nan 8.240 nan 0.000 0.503 495 I N 2.939 123.510 120.570 0.002 0.000 2.396 495 I HA 0.192 4.362 4.170 -0.000 0.000 0.289 495 I C -1.428 174.690 176.117 0.002 0.000 1.056 495 I CA -2.355 58.950 61.300 0.009 0.000 1.365 495 I CB 1.583 39.584 38.000 0.001 0.000 1.407 495 I HN -0.024 nan 8.210 nan 0.000 0.509 496 P HA -0.131 nan 4.420 nan 0.000 0.212 496 P C 0.251 177.551 177.300 -0.001 0.000 1.178 496 P CA 1.038 64.143 63.100 0.008 0.000 0.915 496 P CB 0.106 31.816 31.700 0.016 0.000 0.788 497 S N -1.277 114.420 115.700 -0.006 0.000 2.632 497 S HA 0.208 4.677 4.470 -0.000 0.000 0.271 497 S C 1.179 175.773 174.600 -0.010 0.000 1.260 497 S CA -0.486 57.709 58.200 -0.008 0.000 1.010 497 S CB 1.597 64.791 63.200 -0.011 0.000 0.965 497 S HN -0.083 nan 8.310 nan 0.000 0.534 498 E N 0.945 121.140 120.200 -0.008 0.000 2.112 498 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 498 E C 2.216 178.813 176.600 -0.004 0.000 0.979 498 E CA 1.749 58.144 56.400 -0.008 0.000 0.814 498 E CB -0.385 29.311 29.700 -0.007 0.000 0.762 498 E HN 0.871 nan 8.360 nan 0.000 0.460 499 Q N -0.294 119.504 119.800 -0.003 0.000 2.124 499 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 499 Q C 1.978 177.980 176.000 0.003 0.000 0.977 499 Q CA 1.160 56.963 55.803 0.000 0.000 0.850 499 Q CB -0.295 28.441 28.738 -0.004 0.000 0.901 499 Q HN 0.175 nan 8.270 nan 0.000 0.429 500 Q N 1.023 120.819 119.800 -0.007 0.000 2.119 500 Q HA -0.031 4.308 4.340 -0.000 0.000 0.201 500 Q C 2.090 178.102 176.000 0.021 0.000 0.972 500 Q CA 1.281 57.079 55.803 -0.008 0.000 0.847 500 Q CB -0.088 28.626 28.738 -0.040 0.000 0.903 500 Q HN 0.494 nan 8.270 nan 0.000 0.433 501 R N 0.140 120.647 120.500 0.011 0.000 2.096 501 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 501 R C 2.241 178.566 176.300 0.041 0.000 1.127 501 R CA 1.025 57.131 56.100 0.011 0.000 0.968 501 R CB -0.165 30.118 30.300 -0.027 0.000 0.861 501 R HN 0.154 nan 8.270 nan 0.000 0.440 502 R N 0.198 120.721 120.500 0.040 0.000 2.235 502 R HA 0.021 4.361 4.340 -0.000 0.000 0.213 502 R C 1.951 178.315 176.300 0.108 0.000 1.059 502 R CA 0.838 56.976 56.100 0.063 0.000 0.997 502 R CB -0.058 30.267 30.300 0.042 0.000 0.884 502 R HN 0.183 nan 8.270 nan 0.000 0.462 503 A N 0.640 123.523 122.820 0.106 0.000 2.209 503 A HA -0.009 4.311 4.320 -0.000 0.000 0.212 503 A C 1.613 179.373 177.584 0.293 0.000 1.158 503 A CA 0.745 52.864 52.037 0.135 0.000 0.742 503 A CB -0.092 18.954 19.000 0.076 0.000 0.790 503 A HN 0.193 nan 8.150 nan 0.000 0.472 504 L N -0.365 121.048 121.223 0.316 0.000 2.769 504 L HA 0.352 4.692 4.340 -0.000 0.000 0.240 504 L C -0.372 176.699 176.870 0.335 0.000 1.163 504 L CA -0.077 55.029 54.840 0.443 0.000 0.962 504 L CB 0.085 42.393 42.059 0.416 0.000 1.258 504 L HN 0.236 nan 8.230 nan 0.000 0.513 505 I N 0.830 121.565 120.570 0.275 0.000 2.321 505 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 505 I C 0.572 176.769 176.117 0.133 0.000 0.998 505 I CA -0.404 60.996 61.300 0.166 0.000 1.227 505 I CB 1.643 39.732 38.000 0.149 0.000 1.368 505 I HN -0.025 nan 8.210 nan 0.000 0.466 506 A N 7.817 130.589 122.820 -0.080 0.000 2.409 506 A HA 0.551 4.870 4.320 -0.000 0.000 0.262 506 A C -0.331 177.390 177.584 0.228 0.000 1.113 506 A CA -0.395 51.609 52.037 -0.055 0.000 0.790 506 A CB 0.276 18.966 19.000 -0.517 0.000 1.046 506 A HN 0.537 nan 8.150 nan 0.000 0.496 507 L N 1.847 123.232 121.223 0.269 0.000 2.334 507 L HA 0.349 4.688 4.340 -0.000 0.000 0.277 507 L C 0.891 177.906 176.870 0.243 0.000 1.075 507 L CA -0.126 54.871 54.840 0.262 0.000 0.804 507 L CB 0.786 42.930 42.059 0.143 0.000 1.174 507 L HN 0.928 nan 8.230 nan 0.000 0.438 508 E N 1.847 122.113 120.200 0.110 0.000 2.417 508 E HA -0.086 4.264 4.350 -0.000 0.000 0.261 508 E C -0.757 175.806 176.600 -0.061 0.000 1.000 508 E CA -0.026 56.257 56.400 -0.196 0.000 0.919 508 E CB 0.590 30.240 29.700 -0.084 0.000 0.955 508 E HN 0.462 nan 8.360 nan 0.000 0.455 509 D N 4.899 125.286 120.400 -0.021 0.000 2.590 509 D HA 0.097 4.736 4.640 -0.000 0.000 0.280 509 D C 0.693 176.932 176.300 -0.102 0.000 1.197 509 D CA -0.242 53.771 54.000 0.021 0.000 0.967 509 D CB 0.315 41.215 40.800 0.166 0.000 0.987 509 D HN 0.512 nan 8.370 nan 0.000 0.508 510 K N 0.013 120.152 120.400 -0.435 0.000 2.113 510 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 510 K C 1.492 177.660 176.600 -0.719 0.000 1.047 510 K CA 1.186 56.792 56.287 -1.135 0.000 0.928 510 K CB 0.256 32.282 32.500 -0.791 0.000 0.716 510 K HN 0.100 nan 8.250 nan 0.000 0.446 511 S N 0.949 116.465 115.700 -0.305 0.000 2.474 511 S HA -0.020 4.450 4.470 -0.000 0.000 0.235 511 S C 0.959 175.524 174.600 -0.057 0.000 0.997 511 S CA 0.702 58.808 58.200 -0.156 0.000 0.949 511 S CB -0.089 63.059 63.200 -0.086 0.000 0.766 511 S HN 0.349 nan 8.310 nan 0.000 0.517 512 N N 0.570 119.273 118.700 0.004 0.000 2.235 512 N HA 0.187 4.927 4.740 -0.000 0.000 0.209 512 N C -0.632 174.986 175.510 0.180 0.000 1.122 512 N CA 0.049 53.144 53.050 0.074 0.000 0.845 512 N CB 0.086 38.610 38.487 0.062 0.000 1.004 512 N HN 0.211 nan 8.380 nan 0.000 0.499 513 F N 1.231 121.136 119.950 -0.075 0.000 2.496 513 F HA 0.251 4.778 4.527 -0.000 0.000 0.344 513 F C 1.173 176.939 175.800 -0.057 0.000 1.155 513 F CA -0.763 57.192 58.000 -0.075 0.000 1.302 513 F CB 0.454 39.415 39.000 -0.065 0.000 1.159 513 F HN -0.184 nan 8.300 nan 0.000 0.595 514 I N 3.417 124.049 120.570 0.103 0.000 2.354 514 I HA 0.137 4.307 4.170 -0.000 0.000 0.286 514 I C -0.036 176.108 176.117 0.044 0.000 1.007 514 I CA -1.013 60.316 61.300 0.047 0.000 1.167 514 I CB 1.046 39.048 38.000 0.003 0.000 1.320 514 I HN 0.483 nan 8.210 nan 0.000 0.458 515 E N 6.876 127.107 120.200 0.052 0.000 2.568 515 E HA -0.102 4.247 4.350 -0.000 0.000 0.262 515 E C 0.706 177.319 176.600 0.020 0.000 0.961 515 E CA 0.535 56.961 56.400 0.043 0.000 0.945 515 E CB 0.451 30.171 29.700 0.034 0.000 0.924 515 E HN 0.830 nan 8.360 nan 0.000 0.467 516 A N 2.443 125.273 122.820 0.016 0.000 2.798 516 A HA -0.285 4.035 4.320 -0.000 0.000 0.282 516 A C 0.540 178.119 177.584 -0.007 0.000 1.464 516 A CA 1.866 53.905 52.037 0.003 0.000 0.844 516 A CB -1.727 17.277 19.000 0.006 0.000 1.006 516 A HN 0.813 nan 8.150 nan 0.000 0.577 517 D N -2.209 118.181 120.400 -0.018 0.000 2.845 517 D HA 0.337 4.977 4.640 -0.000 0.000 0.155 517 D C 0.217 176.481 176.300 -0.061 0.000 1.490 517 D CA 1.172 55.155 54.000 -0.029 0.000 1.548 517 D CB 0.245 41.035 40.800 -0.018 0.000 1.523 517 D HN 0.496 nan 8.370 nan 0.000 0.233 518 S N -0.232 115.415 115.700 -0.088 0.000 2.564 518 S HA 0.642 5.112 4.470 -0.000 0.000 0.274 518 S C -0.565 173.850 174.600 -0.308 0.000 1.124 518 S CA -0.769 57.338 58.200 -0.154 0.000 0.869 518 S CB 2.747 65.882 63.200 -0.109 0.000 1.105 518 S HN 0.146 nan 8.310 nan 0.000 0.472 519 R N -0.027 120.184 120.500 -0.481 0.000 2.549 519 R HA 0.729 5.069 4.340 -0.000 0.000 0.259 519 R C -0.715 175.253 176.300 -0.553 0.000 1.095 519 R CA -0.549 54.906 56.100 -1.076 0.000 1.148 519 R CB 1.060 30.729 30.300 -1.053 0.000 1.181 519 R HN 0.622 nan 8.270 nan 0.000 0.571 520 C N 1.158 120.184 119.300 -0.457 0.000 2.783 520 C HA 0.593 5.053 4.460 -0.000 0.000 0.312 520 C C -1.601 173.351 174.990 -0.064 0.000 1.182 520 C CA -0.646 58.320 59.018 -0.086 0.000 1.432 520 C CB 0.530 28.258 27.740 -0.021 0.000 1.933 520 C HN 0.727 nan 8.230 nan 0.000 0.473 521 Y N 2.699 123.048 120.300 0.083 0.000 2.446 521 Y HA 0.701 5.251 4.550 -0.001 0.000 0.345 521 Y C 0.180 176.170 175.900 0.149 0.000 0.984 521 Y CA -0.505 57.672 58.100 0.129 0.000 1.058 521 Y CB 1.224 39.746 38.460 0.104 0.000 1.220 521 Y HN 0.662 nan 8.280 nan 0.000 0.455 522 R N 2.715 123.375 120.500 0.267 0.000 2.338 522 R HA 0.577 4.917 4.340 -0.000 0.000 0.317 522 R C -2.316 174.051 176.300 0.110 0.000 0.968 522 R CA -0.739 55.440 56.100 0.132 0.000 0.849 522 R CB 0.366 30.702 30.300 0.061 0.000 1.128 522 R HN 0.541 nan 8.270 nan 0.000 0.448 523 F N 3.723 123.557 119.950 -0.192 0.000 2.653 523 F HA 0.409 4.935 4.527 -0.001 0.000 0.327 523 F C -1.493 174.236 175.800 -0.119 0.000 1.195 523 F CA -0.988 56.865 58.000 -0.245 0.000 0.993 523 F CB 1.549 40.193 39.000 -0.594 0.000 1.259 523 F HN 0.572 nan 8.300 nan 0.000 0.478 524 D N 6.084 126.103 120.400 -0.636 0.000 2.181 524 D HA 0.572 5.211 4.640 -0.000 0.000 0.248 524 D C -0.400 175.444 176.300 -0.758 0.000 1.020 524 D CA 0.080 53.800 54.000 -0.466 0.000 0.891 524 D CB 2.345 43.032 40.800 -0.189 0.000 1.187 524 D HN 0.427 nan 8.370 nan 0.000 0.443 525 I N 0.710 121.024 120.570 -0.427 0.000 2.509 525 I HA 0.265 4.434 4.170 -0.000 0.000 0.293 525 I C -0.246 175.795 176.117 -0.127 0.000 1.020 525 I CA -0.551 60.548 61.300 -0.334 0.000 1.088 525 I CB 2.160 39.983 38.000 -0.295 0.000 1.267 525 I HN 0.035 nan 8.210 nan 0.000 0.430 526 T N 6.662 121.172 114.554 -0.074 0.000 2.792 526 T HA 0.629 4.979 4.350 -0.000 0.000 0.280 526 T C -0.167 174.539 174.700 0.010 0.000 0.990 526 T CA -0.465 61.616 62.100 -0.031 0.000 0.960 526 T CB 1.164 70.005 68.868 -0.046 0.000 0.939 526 T HN 0.260 nan 8.240 nan 0.000 0.439 527 L N 1.966 123.202 121.223 0.022 0.000 2.331 527 L HA 0.614 4.953 4.340 -0.000 0.000 0.268 527 L C 0.773 177.671 176.870 0.047 0.000 1.015 527 L CA -1.451 53.414 54.840 0.042 0.000 0.807 527 L CB 1.115 43.204 42.059 0.049 0.000 1.293 527 L HN 0.410 nan 8.230 nan 0.000 0.451 528 R N -0.206 120.335 120.500 0.069 0.000 2.643 528 R HA 0.388 4.727 4.340 -0.000 0.000 0.270 528 R C -0.027 176.446 176.300 0.288 0.000 1.061 528 R CA -0.005 56.172 56.100 0.129 0.000 1.107 528 R CB 0.445 30.826 30.300 0.135 0.000 0.999 528 R HN 0.792 nan 8.270 nan 0.000 0.460 529 G N 1.112 110.066 108.800 0.255 0.000 2.498 529 G HA2 0.448 4.408 3.960 -0.000 0.000 0.312 529 G HA3 0.448 4.408 3.960 -0.000 0.000 0.312 529 G C -0.838 174.258 174.900 0.328 0.000 1.230 529 G CA -0.868 44.431 45.100 0.332 0.000 0.968 529 G HN 0.408 nan 8.290 nan 0.000 0.481 530 R N 0.294 120.769 120.500 -0.042 0.000 2.459 530 R HA 0.398 4.737 4.340 -0.000 0.000 0.281 530 R C 0.062 176.442 176.300 0.133 0.000 1.050 530 R CA -0.541 55.438 56.100 -0.202 0.000 1.055 530 R CB 1.562 31.557 30.300 -0.509 0.000 1.045 530 R HN 0.408 nan 8.270 nan 0.000 0.495 531 R N 0.760 121.327 120.500 0.112 0.000 2.457 531 R HA 0.369 4.709 4.340 -0.000 0.000 0.284 531 R C -0.316 176.037 176.300 0.089 0.000 1.024 531 R CA -0.491 55.620 56.100 0.018 0.000 1.025 531 R CB 1.467 31.798 30.300 0.052 0.000 1.063 531 R HN 0.584 nan 8.270 nan 0.000 0.493 532 A N 1.605 124.395 122.820 -0.049 0.000 2.316 532 A HA 0.371 4.691 4.320 -0.000 0.000 0.284 532 A C -0.254 177.203 177.584 -0.213 0.000 1.115 532 A CA -0.265 51.594 52.037 -0.295 0.000 0.812 532 A CB 0.919 19.654 19.000 -0.442 0.000 1.064 532 A HN 0.604 nan 8.150 nan 0.000 0.489 533 T N 1.344 115.663 114.554 -0.391 0.000 2.824 533 T HA 0.489 4.839 4.350 -0.000 0.000 0.280 533 T C -0.437 173.932 174.700 -0.551 0.000 0.995 533 T CA 0.336 62.285 62.100 -0.251 0.000 1.009 533 T CB 0.453 69.230 68.868 -0.153 0.000 0.955 533 T HN 0.531 nan 8.240 nan 0.000 0.452 534 Y N 0.609 120.785 120.300 -0.207 0.000 2.471 534 Y HA 0.408 4.958 4.550 -0.000 0.000 0.249 534 Y C 0.208 175.621 175.900 -0.811 0.000 1.116 534 Y CA -0.388 57.412 58.100 -0.501 0.000 1.240 534 Y CB 0.433 38.528 38.460 -0.610 0.000 1.251 534 Y HN 0.571 nan 8.280 nan 0.000 0.527 535 F N -0.524 119.458 119.950 0.054 0.000 2.764 535 F HA 0.375 4.902 4.527 -0.001 0.000 0.163 535 F C 0.433 176.233 175.800 -0.001 0.000 1.535 535 F CA -1.186 56.831 58.000 0.029 0.000 1.072 535 F CB -0.551 38.471 39.000 0.037 0.000 1.932 535 F HN -0.476 nan 8.300 nan 0.000 0.209 536 E N 1.406 121.747 120.200 0.236 0.000 2.437 536 E HA 0.039 4.389 4.350 -0.000 0.000 0.263 536 E C -0.424 176.217 176.600 0.068 0.000 1.030 536 E CA 0.174 56.641 56.400 0.112 0.000 0.934 536 E CB -0.012 29.743 29.700 0.093 0.000 0.943 536 E HN 0.245 nan 8.360 nan 0.000 0.444 537 N N 2.900 121.621 118.700 0.035 0.000 2.800 537 N HA 0.063 4.802 4.740 -0.000 0.000 0.240 537 N C -0.962 174.565 175.510 0.028 0.000 1.096 537 N CA -0.164 52.897 53.050 0.018 0.000 0.877 537 N CB 0.472 38.954 38.487 -0.009 0.000 1.138 537 N HN 0.299 nan 8.380 nan 0.000 0.509 538 D N 2.205 122.628 120.400 0.039 0.000 2.340 538 D HA -0.052 4.588 4.640 -0.000 0.000 0.220 538 D C 1.784 178.110 176.300 0.043 0.000 1.039 538 D CA -0.150 53.874 54.000 0.040 0.000 0.866 538 D CB 0.784 41.610 40.800 0.044 0.000 0.913 538 D HN 0.394 nan 8.370 nan 0.000 0.523 539 L N 0.915 122.166 121.223 0.046 0.000 2.129 539 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 539 L C 1.080 177.979 176.870 0.048 0.000 1.087 539 L CA 1.355 56.229 54.840 0.055 0.000 0.757 539 L CB -0.382 41.714 42.059 0.063 0.000 0.896 539 L HN 0.096 nan 8.230 nan 0.000 0.434 540 T N 0.000 114.576 114.554 0.037 0.000 3.816 540 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 540 T CA 0.000 62.118 62.100 0.031 0.000 1.349 540 T CB 0.000 68.885 68.868 0.027 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658