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 1eo2_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 0.000 175.704 176.117 -0.688 0.000 1.063 303 I CA 0.000 60.941 61.300 -0.598 0.000 1.566 303 I CB 0.000 37.520 38.000 -0.799 0.000 1.214 304 I N 4.683 124.848 120.570 -0.674 0.000 2.307 304 I HA 0.236 4.406 4.170 0.000 0.000 0.289 304 I C -0.622 175.191 176.117 -0.508 0.000 1.021 304 I CA -0.230 60.795 61.300 -0.458 0.000 1.224 304 I CB 0.614 38.428 38.000 -0.309 0.000 1.376 304 I HN 0.419 nan 8.210 nan 0.000 0.470 305 W N 5.095 126.320 121.300 -0.125 0.000 2.218 305 W HA 0.465 5.125 4.660 -0.000 0.000 0.326 305 W C 1.074 177.539 176.519 -0.090 0.000 1.276 305 W CA -0.099 57.176 57.345 -0.117 0.000 1.210 305 W CB 0.615 30.018 29.460 -0.095 0.000 1.143 305 W HN 0.522 nan 8.180 nan 0.000 0.563 306 G N 0.711 109.609 108.800 0.164 0.000 3.022 306 G HA2 0.638 4.598 3.960 0.000 0.000 0.157 306 G HA3 0.638 4.598 3.960 0.000 0.000 0.157 306 G C -0.699 174.266 174.900 0.108 0.000 1.468 306 G CA -0.395 44.766 45.100 0.102 0.000 1.058 306 G HN 0.689 nan 8.290 nan 0.000 0.581 307 A N -1.774 121.108 122.820 0.104 0.000 2.252 307 A HA 0.674 4.994 4.320 0.000 0.000 0.305 307 A C -1.024 176.614 177.584 0.090 0.000 1.097 307 A CA -0.539 51.576 52.037 0.130 0.000 0.849 307 A CB 0.275 19.368 19.000 0.155 0.000 1.142 307 A HN 0.437 nan 8.150 nan 0.000 0.499 308 Y N 0.183 120.564 120.300 0.135 0.000 2.397 308 Y HA 0.373 4.923 4.550 -0.000 0.000 0.335 308 Y C 1.219 177.211 175.900 0.153 0.000 1.213 308 Y CA 0.793 58.979 58.100 0.143 0.000 1.391 308 Y CB 0.626 39.142 38.460 0.093 0.000 1.293 308 Y HN 0.801 nan 8.280 nan 0.000 0.557 309 A N 3.157 126.158 122.820 0.302 0.000 2.466 309 A HA 0.067 4.387 4.320 0.000 0.000 0.238 309 A C 0.204 177.903 177.584 0.192 0.000 1.074 309 A CA -0.571 51.615 52.037 0.249 0.000 0.774 309 A CB -0.027 19.128 19.000 0.258 0.000 1.015 309 A HN 0.800 nan 8.150 nan 0.000 0.498 310 Q N 0.848 120.737 119.800 0.149 0.000 2.315 310 Q HA 0.044 4.384 4.340 0.000 0.000 0.289 310 Q C 0.435 176.492 176.000 0.095 0.000 1.044 310 Q CA 0.026 55.896 55.803 0.112 0.000 0.920 310 Q CB 0.359 29.154 28.738 0.094 0.000 1.214 310 Q HN 0.689 nan 8.270 nan 0.000 0.392 311 R N 3.939 124.485 120.500 0.077 0.000 2.489 311 R HA -0.028 4.313 4.340 0.000 0.000 0.287 311 R C -0.532 175.826 176.300 0.096 0.000 1.053 311 R CA 0.202 56.348 56.100 0.077 0.000 1.036 311 R CB 0.306 30.617 30.300 0.018 0.000 0.966 311 R HN 0.760 nan 8.270 nan 0.000 0.432 312 N N 2.950 121.725 118.700 0.125 0.000 2.482 312 N HA -0.034 4.706 4.740 0.000 0.000 0.242 312 N C 0.879 176.485 175.510 0.160 0.000 1.100 312 N CA -0.229 52.885 53.050 0.107 0.000 0.946 312 N CB 0.819 39.343 38.487 0.063 0.000 1.227 312 N HN 0.784 nan 8.380 nan 0.000 0.508 313 T N 0.546 115.176 114.554 0.127 0.000 2.869 313 T HA -0.205 4.145 4.350 0.000 0.000 0.270 313 T C 1.026 175.799 174.700 0.120 0.000 1.082 313 T CA 1.234 63.412 62.100 0.131 0.000 1.123 313 T CB -0.165 68.750 68.868 0.078 0.000 0.856 313 T HN 0.579 nan 8.240 nan 0.000 0.499 314 E N 1.008 121.255 120.200 0.078 0.000 2.358 314 E HA -0.041 4.309 4.350 0.000 0.000 0.195 314 E C 1.096 177.705 176.600 0.015 0.000 1.010 314 E CA 0.742 57.170 56.400 0.047 0.000 0.856 314 E CB 0.019 29.738 29.700 0.032 0.000 0.795 314 E HN 0.579 nan 8.360 nan 0.000 0.504 315 D N -0.074 120.315 120.400 -0.017 0.000 2.325 315 D HA 0.055 4.695 4.640 0.000 0.000 0.225 315 D C 0.120 176.217 176.300 -0.338 0.000 1.096 315 D CA 0.448 54.353 54.000 -0.158 0.000 0.844 315 D CB 0.260 40.933 40.800 -0.213 0.000 0.925 315 D HN 0.183 nan 8.370 nan 0.000 0.513 316 H N -0.151 118.929 119.070 0.017 0.000 2.865 316 H HA 0.294 4.850 4.556 0.001 0.000 0.372 316 H C -2.291 173.049 175.328 0.020 0.000 1.173 316 H CA -1.562 54.496 56.048 0.016 0.000 1.147 316 H CB 2.336 32.104 29.762 0.010 0.000 1.805 316 H HN -0.142 nan 8.280 nan 0.000 0.553 317 P HA 0.088 nan 4.420 nan 0.000 0.271 317 P C -2.466 174.895 177.300 0.102 0.000 1.218 317 P CA -1.044 62.116 63.100 0.099 0.000 0.780 317 P CB 0.570 32.319 31.700 0.082 0.000 0.901 318 P HA 0.121 nan 4.420 nan 0.000 0.276 318 P C 0.485 177.844 177.300 0.097 0.000 1.261 318 P CA -0.302 62.853 63.100 0.092 0.000 0.800 318 P CB 0.700 32.459 31.700 0.099 0.000 1.066 319 A N 0.704 123.586 122.820 0.103 0.000 1.929 319 A HA -0.117 4.203 4.320 0.000 0.000 0.216 319 A C 0.929 178.603 177.584 0.149 0.000 1.176 319 A CA 1.030 53.130 52.037 0.105 0.000 0.628 319 A CB -1.121 17.930 19.000 0.087 0.000 0.816 319 A HN 0.629 nan 8.150 nan 0.000 0.444 320 Y N 0.393 120.712 120.300 0.032 0.000 2.404 320 Y HA 0.506 5.056 4.550 0.000 0.000 0.344 320 Y C -0.105 175.823 175.900 0.047 0.000 0.970 320 Y CA -1.147 56.970 58.100 0.028 0.000 1.180 320 Y CB 0.502 38.972 38.460 0.017 0.000 1.138 320 Y HN 0.206 nan 8.280 nan 0.000 0.510 321 A N 9.462 132.064 122.820 -0.362 0.000 2.702 321 A HA 0.386 4.706 4.320 0.000 0.000 0.305 321 A C -2.141 175.226 177.584 -0.363 0.000 1.213 321 A CA -1.357 50.515 52.037 -0.276 0.000 0.745 321 A CB 0.579 19.573 19.000 -0.009 0.000 1.161 321 A HN 0.623 nan 8.150 nan 0.000 0.445 322 P HA -0.189 nan 4.420 nan 0.000 0.220 322 P C 1.540 178.764 177.300 -0.128 0.000 1.144 322 P CA 1.955 64.838 63.100 -0.362 0.000 0.800 322 P CB 0.150 31.672 31.700 -0.298 0.000 0.772 323 G N -1.343 107.417 108.800 -0.066 0.000 2.422 323 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 323 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 323 G C 0.300 175.269 174.900 0.115 0.000 1.140 323 G CA 0.187 45.296 45.100 0.016 0.000 0.775 323 G HN 0.288 nan 8.290 nan 0.000 0.545 324 Y N 1.893 122.180 120.300 -0.021 0.000 2.593 324 Y HA 0.444 4.994 4.550 0.000 0.000 0.331 324 Y C 1.399 177.311 175.900 0.020 0.000 0.986 324 Y CA -1.924 56.215 58.100 0.065 0.000 1.262 324 Y CB 0.275 38.787 38.460 0.086 0.000 1.098 324 Y HN 0.012 nan 8.280 nan 0.000 0.506 325 K N 1.610 122.017 120.400 0.012 0.000 2.059 325 K HA -0.188 4.132 4.320 0.000 0.000 0.212 325 K C 1.522 177.999 176.600 -0.206 0.000 1.050 325 K CA 2.308 58.535 56.287 -0.099 0.000 0.927 325 K CB -0.111 32.356 32.500 -0.054 0.000 0.714 325 K HN 0.583 nan 8.250 nan 0.000 0.447 326 T N 0.891 115.241 114.554 -0.341 0.000 2.897 326 T HA -0.133 4.217 4.350 0.000 0.000 0.271 326 T C 2.015 176.496 174.700 -0.364 0.000 1.084 326 T CA 1.581 63.482 62.100 -0.331 0.000 1.123 326 T CB -0.264 68.408 68.868 -0.326 0.000 0.865 326 T HN 0.414 nan 8.240 nan 0.000 0.496 327 S N 0.969 116.357 115.700 -0.520 0.000 2.481 327 S HA -0.028 4.442 4.470 0.000 0.000 0.231 327 S C 2.061 176.616 174.600 -0.074 0.000 0.996 327 S CA 0.353 58.391 58.200 -0.271 0.000 0.942 327 S CB -0.664 62.408 63.200 -0.213 0.000 0.768 327 S HN 0.328 nan 8.310 nan 0.000 0.520 328 V N 1.601 121.475 119.914 -0.066 0.000 2.469 328 V HA -0.048 4.072 4.120 0.000 0.000 0.251 328 V C 2.155 178.311 176.094 0.104 0.000 1.064 328 V CA 1.668 64.029 62.300 0.102 0.000 1.066 328 V CB -0.693 31.172 31.823 0.071 0.000 0.667 328 V HN 0.544 nan 8.190 nan 0.000 0.461 329 L N -1.082 120.154 121.223 0.022 0.000 2.693 329 L HA 0.256 4.596 4.340 0.000 0.000 0.235 329 L C 1.429 178.301 176.870 0.003 0.000 1.127 329 L CA 0.212 55.060 54.840 0.014 0.000 0.914 329 L CB 0.125 42.182 42.059 -0.003 0.000 1.193 329 L HN 0.150 nan 8.230 nan 0.000 0.502 330 R N 0.048 120.546 120.500 -0.004 0.000 2.748 330 R HA 0.200 4.540 4.340 0.000 0.000 0.395 330 R C -0.237 176.071 176.300 0.014 0.000 1.128 330 R CA -0.090 56.005 56.100 -0.007 0.000 1.042 330 R CB 0.798 31.079 30.300 -0.031 0.000 1.392 330 R HN 0.103 nan 8.270 nan 0.000 0.582 331 S N 0.388 116.113 115.700 0.042 0.000 2.594 331 S HA 0.523 4.993 4.470 0.000 0.000 0.296 331 S C -2.215 172.409 174.600 0.040 0.000 1.124 331 S CA -1.461 56.778 58.200 0.064 0.000 1.011 331 S CB 2.076 65.363 63.200 0.145 0.000 1.016 331 S HN 0.004 nan 8.310 nan 0.000 0.485 332 P HA 0.202 nan 4.420 nan 0.000 0.269 332 P C 0.014 177.308 177.300 -0.010 0.000 1.209 332 P CA -0.395 62.709 63.100 0.005 0.000 0.776 332 P CB 0.898 32.602 31.700 0.007 0.000 0.876 333 K N 0.888 121.270 120.400 -0.029 0.000 2.314 333 K HA 0.090 4.410 4.320 0.000 0.000 0.198 333 K C 0.692 177.268 176.600 -0.040 0.000 1.045 333 K CA 0.554 56.806 56.287 -0.058 0.000 0.988 333 K CB -0.141 32.318 32.500 -0.070 0.000 0.783 333 K HN 0.195 nan 8.250 nan 0.000 0.484 334 N N 1.241 119.928 118.700 -0.022 0.000 2.515 334 N HA 0.266 5.006 4.740 0.000 0.000 0.279 334 N C -0.606 174.901 175.510 -0.005 0.000 1.164 334 N CA 0.062 53.104 53.050 -0.013 0.000 0.982 334 N CB 1.356 39.838 38.487 -0.008 0.000 1.170 334 N HN 0.346 nan 8.380 nan 0.000 0.474 335 A N 1.549 124.368 122.820 -0.001 0.000 2.386 335 A HA 0.293 4.613 4.320 0.000 0.000 0.248 335 A C 0.487 178.077 177.584 0.009 0.000 1.082 335 A CA -0.379 51.662 52.037 0.007 0.000 0.789 335 A CB 0.060 19.065 19.000 0.009 0.000 1.025 335 A HN 0.639 nan 8.150 nan 0.000 0.490 336 L N 1.698 122.928 121.223 0.012 0.000 2.453 336 L HA 0.143 4.484 4.340 0.000 0.000 0.272 336 L C -0.075 176.803 176.870 0.013 0.000 1.182 336 L CA 0.172 55.018 54.840 0.010 0.000 0.858 336 L CB 0.287 42.350 42.059 0.007 0.000 1.120 336 L HN 0.521 nan 8.230 nan 0.000 0.474 337 I N 2.513 123.092 120.570 0.014 0.000 2.337 337 I HA 0.085 4.255 4.170 0.000 0.000 0.291 337 I C 0.338 176.469 176.117 0.022 0.000 1.046 337 I CA 0.058 61.369 61.300 0.018 0.000 1.324 337 I CB 1.021 39.032 38.000 0.018 0.000 1.409 337 I HN 0.595 nan 8.210 nan 0.000 0.494 338 S N 7.616 123.331 115.700 0.025 0.000 2.545 338 S HA 0.546 5.016 4.470 0.000 0.000 0.275 338 S C -0.086 174.535 174.600 0.036 0.000 1.299 338 S CA -0.504 57.715 58.200 0.031 0.000 1.048 338 S CB 0.772 63.992 63.200 0.034 0.000 0.938 338 S HN 0.520 nan 8.310 nan 0.000 0.496 339 I N -0.536 120.060 120.570 0.042 0.000 2.892 339 I HA 0.897 5.067 4.170 0.000 0.000 0.306 339 I C -0.218 175.934 176.117 0.057 0.000 1.078 339 I CA -1.566 59.762 61.300 0.046 0.000 1.032 339 I CB 1.754 39.782 38.000 0.047 0.000 1.229 339 I HN 0.553 nan 8.210 nan 0.000 0.435 340 A N 3.395 126.249 122.820 0.057 0.000 2.388 340 A HA 0.350 4.670 4.320 0.000 0.000 0.257 340 A C 0.044 177.674 177.584 0.077 0.000 1.095 340 A CA -0.339 51.739 52.037 0.067 0.000 0.791 340 A CB 0.114 19.150 19.000 0.059 0.000 1.029 340 A HN 0.843 nan 8.150 nan 0.000 0.489 341 E N 0.508 120.765 120.200 0.096 0.000 2.383 341 E HA 0.372 4.722 4.350 0.000 0.000 0.264 341 E C 0.506 177.166 176.600 0.100 0.000 1.050 341 E CA 0.377 56.844 56.400 0.111 0.000 0.896 341 E CB 0.799 30.592 29.700 0.156 0.000 0.982 341 E HN 0.808 nan 8.360 nan 0.000 0.424 342 T N -1.376 113.237 114.554 0.097 0.000 2.773 342 T HA 0.307 4.657 4.350 0.000 0.000 0.278 342 T C 1.124 175.878 174.700 0.090 0.000 1.011 342 T CA -0.859 61.290 62.100 0.081 0.000 1.014 342 T CB 0.366 69.270 68.868 0.060 0.000 1.293 342 T HN 0.368 nan 8.240 nan 0.000 0.554 343 L N 0.588 121.854 121.223 0.071 0.000 2.127 343 L HA -0.104 4.236 4.340 0.000 0.000 0.211 343 L C 2.963 179.869 176.870 0.060 0.000 1.089 343 L CA 1.292 56.174 54.840 0.070 0.000 0.757 343 L CB -0.745 41.343 42.059 0.048 0.000 0.899 343 L HN 0.736 nan 8.230 nan 0.000 0.434 344 S N -0.220 115.506 115.700 0.043 0.000 2.383 344 S HA -0.188 4.282 4.470 0.000 0.000 0.229 344 S C 1.772 176.412 174.600 0.067 0.000 1.030 344 S CA 1.432 59.642 58.200 0.017 0.000 1.002 344 S CB -0.114 63.091 63.200 0.008 0.000 0.829 344 S HN 0.441 nan 8.310 nan 0.000 0.467 345 E N 0.634 120.906 120.200 0.120 0.000 2.230 345 E HA 0.000 4.350 4.350 0.000 0.000 0.192 345 E C 1.951 178.657 176.600 0.177 0.000 0.987 345 E CA 0.588 57.092 56.400 0.173 0.000 0.841 345 E CB -0.187 29.602 29.700 0.148 0.000 0.783 345 E HN 0.539 nan 8.360 nan 0.000 0.481 346 V N -1.373 118.661 119.914 0.201 0.000 3.649 346 V HA 0.172 4.293 4.120 0.000 0.000 0.275 346 V C 0.799 177.025 176.094 0.220 0.000 1.281 346 V CA 0.516 62.994 62.300 0.298 0.000 1.143 346 V CB -0.947 31.057 31.823 0.301 0.000 0.892 346 V HN 0.139 nan 8.190 nan 0.000 0.441 347 T N -1.443 113.193 114.554 0.136 0.000 2.952 347 T HA 0.890 5.241 4.350 0.000 0.000 0.286 347 T C -0.315 174.419 174.700 0.056 0.000 1.024 347 T CA 0.018 62.163 62.100 0.074 0.000 1.029 347 T CB 2.044 70.925 68.868 0.022 0.000 1.094 347 T HN 1.311 nan 8.240 nan 0.000 0.515 348 A N 1.593 124.398 122.820 -0.026 0.000 2.608 348 A HA 0.805 5.125 4.320 0.000 0.000 0.292 348 A C -2.914 174.532 177.584 -0.231 0.000 1.066 348 A CA -1.475 50.548 52.037 -0.023 0.000 0.676 348 A CB 0.371 19.441 19.000 0.116 0.000 1.277 348 A HN 0.814 nan 8.150 nan 0.000 0.413 349 P HA 0.354 nan 4.420 nan 0.000 0.272 349 P C -1.168 175.818 177.300 -0.523 0.000 1.240 349 P CA 0.141 63.016 63.100 -0.375 0.000 0.791 349 P CB 0.409 31.900 31.700 -0.349 0.000 0.978 350 H N 0.531 119.399 119.070 -0.336 0.000 2.489 350 H HA 0.386 4.942 4.556 0.000 0.000 0.343 350 H C -0.705 174.374 175.328 -0.414 0.000 1.086 350 H CA -0.248 55.684 56.048 -0.194 0.000 1.198 350 H CB 0.853 30.571 29.762 -0.074 0.000 1.490 350 H HN 0.288 nan 8.280 nan 0.000 0.504 351 F N 1.440 121.529 119.950 0.232 0.000 2.403 351 F HA 0.152 4.679 4.527 0.000 0.000 0.355 351 F C 0.778 176.729 175.800 0.252 0.000 1.119 351 F CA -0.853 57.270 58.000 0.206 0.000 1.007 351 F CB 1.291 40.448 39.000 0.263 0.000 1.194 351 F HN 0.340 nan 8.300 nan 0.000 0.443 352 S N 1.471 117.331 115.700 0.267 0.000 2.549 352 S HA 0.385 4.855 4.470 0.000 0.000 0.283 352 S C 1.137 175.933 174.600 0.327 0.000 1.320 352 S CA -0.319 58.017 58.200 0.226 0.000 1.058 352 S CB 1.531 64.797 63.200 0.111 0.000 0.882 352 S HN 0.808 nan 8.310 nan 0.000 0.498 353 A N 2.205 125.230 122.820 0.341 0.000 2.070 353 A HA -0.097 4.223 4.320 0.000 0.000 0.220 353 A C 1.783 179.567 177.584 0.333 0.000 1.159 353 A CA 1.359 53.660 52.037 0.440 0.000 0.656 353 A CB -0.708 18.436 19.000 0.240 0.000 0.800 353 A HN 0.915 nan 8.150 nan 0.000 0.453 354 D N 0.090 120.599 120.400 0.182 0.000 2.182 354 D HA -0.147 4.493 4.640 0.000 0.000 0.201 354 D C 1.698 178.037 176.300 0.064 0.000 0.986 354 D CA 1.328 55.392 54.000 0.108 0.000 0.847 354 D CB -0.144 40.695 40.800 0.066 0.000 0.942 354 D HN 0.552 nan 8.370 nan 0.000 0.467 355 K N -0.208 120.188 120.400 -0.006 0.000 2.228 355 K HA -0.017 4.303 4.320 0.000 0.000 0.202 355 K C 0.501 176.976 176.600 -0.209 0.000 1.051 355 K CA 0.128 56.323 56.287 -0.153 0.000 0.960 355 K CB 0.034 32.366 32.500 -0.279 0.000 0.743 355 K HN 0.043 nan 8.250 nan 0.000 0.458 356 F N 1.497 121.482 119.950 0.059 0.000 2.495 356 F HA 0.158 4.685 4.527 0.000 0.000 0.365 356 F C 1.448 177.273 175.800 0.042 0.000 1.090 356 F CA -0.527 57.501 58.000 0.047 0.000 1.235 356 F CB 0.442 39.472 39.000 0.050 0.000 1.119 356 F HN -0.044 nan 8.300 nan 0.000 0.562 357 G N 3.297 112.218 108.800 0.203 0.000 2.572 357 G HA2 0.297 4.257 3.960 0.000 0.000 0.261 357 G HA3 0.297 4.257 3.960 0.000 0.000 0.261 357 G C -1.559 173.423 174.900 0.137 0.000 1.197 357 G CA -1.082 44.097 45.100 0.133 0.000 0.870 357 G HN 0.486 nan 8.290 nan 0.000 0.548 358 P HA -0.034 nan 4.420 nan 0.000 0.220 358 P C 0.751 178.102 177.300 0.085 0.000 1.148 358 P CA 1.140 64.292 63.100 0.087 0.000 0.803 358 P CB 0.397 32.138 31.700 0.068 0.000 0.782 359 K N -0.692 119.759 120.400 0.086 0.000 2.455 359 K HA 0.090 4.410 4.320 0.000 0.000 0.206 359 K C 0.687 177.343 176.600 0.093 0.000 1.027 359 K CA -0.178 56.160 56.287 0.084 0.000 1.113 359 K CB 0.260 32.804 32.500 0.073 0.000 0.850 359 K HN -0.105 nan 8.250 nan 0.000 0.503 360 D N 1.787 122.253 120.400 0.109 0.000 2.221 360 D HA -0.165 4.476 4.640 0.000 0.000 0.204 360 D C 1.251 177.603 176.300 0.087 0.000 0.982 360 D CA 1.156 55.225 54.000 0.115 0.000 0.857 360 D CB 0.023 40.940 40.800 0.195 0.000 0.934 360 D HN 0.326 nan 8.370 nan 0.000 0.475 361 N N 0.067 118.823 118.700 0.094 0.000 2.235 361 N HA -0.072 4.669 4.740 0.000 0.000 0.209 361 N C -0.663 174.963 175.510 0.193 0.000 1.122 361 N CA 0.036 53.162 53.050 0.126 0.000 0.845 361 N CB 0.439 39.000 38.487 0.123 0.000 1.004 361 N HN -0.102 nan 8.380 nan 0.000 0.499 362 D N 0.839 121.326 120.400 0.146 0.000 2.438 362 D HA 0.208 4.848 4.640 0.000 0.000 0.257 362 D C 0.490 176.870 176.300 0.133 0.000 1.148 362 D CA -0.583 53.506 54.000 0.149 0.000 0.902 362 D CB 0.786 41.652 40.800 0.110 0.000 1.062 362 D HN -0.113 nan 8.370 nan 0.000 0.518 363 L N 3.251 124.577 121.223 0.171 0.000 2.551 363 L HA 0.108 4.448 4.340 0.000 0.000 0.228 363 L C 2.060 179.018 176.870 0.147 0.000 1.153 363 L CA 0.726 55.624 54.840 0.097 0.000 0.851 363 L CB -0.324 41.821 42.059 0.143 0.000 0.959 363 L HN 0.556 nan 8.230 nan 0.000 0.451 364 I N -1.530 119.155 120.570 0.191 0.000 2.480 364 I HA -0.183 3.987 4.170 0.000 0.000 0.251 364 I C 1.769 177.978 176.117 0.152 0.000 1.124 364 I CA 1.128 62.550 61.300 0.204 0.000 1.444 364 I CB 0.082 38.170 38.000 0.146 0.000 1.098 364 I HN 0.206 nan 8.210 nan 0.000 0.428 365 L N 0.340 121.631 121.223 0.114 0.000 2.642 365 L HA 0.070 4.410 4.340 0.000 0.000 0.233 365 L C 1.664 178.584 176.870 0.083 0.000 1.077 365 L CA 0.090 54.984 54.840 0.089 0.000 0.879 365 L CB -0.358 41.744 42.059 0.071 0.000 1.151 365 L HN 0.277 nan 8.230 nan 0.000 0.495 366 N N -0.469 118.284 118.700 0.088 0.000 2.635 366 N HA -0.254 4.486 4.740 0.000 0.000 0.191 366 N C 0.838 176.443 175.510 0.158 0.000 1.155 366 N CA 1.211 54.318 53.050 0.094 0.000 0.927 366 N CB -0.181 38.354 38.487 0.079 0.000 0.976 366 N HN 0.407 nan 8.380 nan 0.000 0.448 367 Y N -0.881 119.401 120.300 -0.029 0.000 2.858 367 Y HA 0.496 5.046 4.550 0.000 0.000 0.270 367 Y C -0.020 175.883 175.900 0.005 0.000 1.063 367 Y CA -0.768 57.313 58.100 -0.032 0.000 1.263 367 Y CB 0.248 38.653 38.460 -0.091 0.000 1.378 367 Y HN 0.186 nan 8.280 nan 0.000 0.578 368 A N 1.528 124.381 122.820 0.054 0.000 2.454 368 A HA 0.369 4.689 4.320 0.000 0.000 0.260 368 A C 0.606 178.160 177.584 -0.051 0.000 1.106 368 A CA -0.072 51.985 52.037 0.032 0.000 0.780 368 A CB 0.458 19.494 19.000 0.061 0.000 1.044 368 A HN 0.282 nan 8.150 nan 0.000 0.498 369 K N 1.429 121.789 120.400 -0.066 0.000 2.230 369 K HA 0.073 4.393 4.320 0.000 0.000 0.219 369 K C 0.672 177.249 176.600 -0.037 0.000 1.033 369 K CA 0.913 57.150 56.287 -0.085 0.000 0.937 369 K CB -0.362 32.067 32.500 -0.118 0.000 1.018 369 K HN 0.706 nan 8.250 nan 0.000 0.463 370 D N 0.331 120.719 120.400 -0.020 0.000 2.183 370 D HA 0.052 4.692 4.640 0.000 0.000 0.205 370 D C 1.161 177.464 176.300 0.004 0.000 0.962 370 D CA 0.955 54.950 54.000 -0.007 0.000 0.849 370 D CB 0.548 41.346 40.800 -0.002 0.000 0.978 370 D HN 0.299 nan 8.370 nan 0.000 0.488 371 G N -0.432 108.377 108.800 0.015 0.000 2.846 371 G HA2 0.541 4.501 3.960 0.000 0.000 0.299 371 G HA3 0.541 4.501 3.960 0.000 0.000 0.299 371 G C -1.293 173.631 174.900 0.040 0.000 1.242 371 G CA -0.685 44.429 45.100 0.023 0.000 0.800 371 G HN -0.011 nan 8.290 nan 0.000 0.538 372 L N 2.229 123.479 121.223 0.044 0.000 2.379 372 L HA 0.416 4.757 4.340 0.000 0.000 0.269 372 L C -1.678 175.238 176.870 0.077 0.000 1.084 372 L CA -1.654 53.224 54.840 0.063 0.000 0.802 372 L CB 1.703 43.791 42.059 0.048 0.000 1.175 372 L HN 0.330 nan 8.230 nan 0.000 0.448 373 P HA 0.106 nan 4.420 nan 0.000 0.272 373 P C -0.849 176.471 177.300 0.034 0.000 1.223 373 P CA -0.320 62.855 63.100 0.125 0.000 0.784 373 P CB 0.954 32.815 31.700 0.268 0.000 0.923 374 I N 0.994 121.558 120.570 -0.010 0.000 2.474 374 I HA 0.544 4.715 4.170 0.000 0.000 0.287 374 I C 1.322 177.379 176.117 -0.100 0.000 1.048 374 I CA 0.647 61.921 61.300 -0.043 0.000 1.383 374 I CB -0.137 37.840 38.000 -0.038 0.000 1.412 374 I HN 0.764 nan 8.210 nan 0.000 0.531 375 G N 5.851 114.598 108.800 -0.089 0.000 2.369 375 G HA2 -0.011 3.949 3.960 0.000 0.000 0.295 375 G HA3 -0.011 3.949 3.960 0.000 0.000 0.295 375 G C -1.231 173.607 174.900 -0.104 0.000 1.298 375 G CA -0.956 44.069 45.100 -0.124 0.000 0.940 375 G HN 0.505 nan 8.290 nan 0.000 0.536 376 E N 0.709 120.834 120.200 -0.126 0.000 2.217 376 E HA 0.307 4.657 4.350 0.000 0.000 0.279 376 E C 0.331 176.872 176.600 -0.099 0.000 1.068 376 E CA -0.185 56.147 56.400 -0.113 0.000 0.882 376 E CB 0.734 30.353 29.700 -0.136 0.000 1.039 376 E HN 0.360 nan 8.360 nan 0.000 0.418 377 R N 2.181 122.634 120.500 -0.078 0.000 2.343 377 R HA 0.134 4.474 4.340 0.000 0.000 0.326 377 R C -0.176 176.075 176.300 -0.081 0.000 1.055 377 R CA -0.204 55.861 56.100 -0.058 0.000 0.961 377 R CB 0.126 30.397 30.300 -0.050 0.000 0.978 377 R HN 0.297 nan 8.270 nan 0.000 0.443 378 V N 1.109 120.994 119.914 -0.048 0.000 2.925 378 V HA 0.617 4.737 4.120 0.000 0.000 0.311 378 V C -0.240 175.823 176.094 -0.051 0.000 1.104 378 V CA -1.088 61.191 62.300 -0.036 0.000 0.954 378 V CB 2.141 34.012 31.823 0.080 0.000 1.022 378 V HN 0.546 nan 8.190 nan 0.000 0.427 379 I N 3.222 123.736 120.570 -0.094 0.000 2.412 379 I HA 0.673 4.843 4.170 0.000 0.000 0.296 379 I C -0.784 175.212 176.117 -0.202 0.000 0.987 379 I CA -0.990 60.200 61.300 -0.182 0.000 1.180 379 I CB 2.127 40.001 38.000 -0.210 0.000 1.340 379 I HN 0.471 nan 8.210 nan 0.000 0.455 380 V N 5.790 125.461 119.914 -0.405 0.000 2.531 380 V HA 0.480 4.600 4.120 0.000 0.000 0.301 380 V C -0.621 175.281 176.094 -0.319 0.000 1.034 380 V CA -0.527 61.569 62.300 -0.339 0.000 0.865 380 V CB 1.607 33.110 31.823 -0.534 0.000 0.995 380 V HN 0.915 nan 8.190 nan 0.000 0.424 381 H N 1.963 120.780 119.070 -0.423 0.000 2.977 381 H HA 0.986 5.542 4.556 0.000 0.000 0.350 381 H C -0.199 174.593 175.328 -0.894 0.000 1.238 381 H CA -0.593 54.952 56.048 -0.837 0.000 1.124 381 H CB 2.616 32.044 29.762 -0.557 0.000 1.866 381 H HN 0.965 nan 8.280 nan 0.000 0.550 382 G N -0.371 107.590 108.800 -1.398 0.000 2.317 382 G HA2 0.300 4.260 3.960 0.000 0.000 0.293 382 G HA3 0.300 4.260 3.960 0.000 0.000 0.293 382 G C -2.457 172.016 174.900 -0.713 0.000 1.287 382 G CA -1.055 43.569 45.100 -0.793 0.000 0.850 382 G HN 0.489 nan 8.290 nan 0.000 0.515 383 Y N -1.167 119.069 120.300 -0.106 0.000 2.485 383 Y HA 0.638 5.188 4.550 0.000 0.000 0.345 383 Y C 0.159 176.082 175.900 0.038 0.000 0.998 383 Y CA -0.912 57.210 58.100 0.036 0.000 1.059 383 Y CB 2.660 41.133 38.460 0.022 0.000 1.234 383 Y HN 0.337 nan 8.280 nan 0.000 0.461 384 V N 4.384 124.424 119.914 0.210 0.000 2.357 384 V HA 0.595 4.715 4.120 0.000 0.000 0.284 384 V C -0.299 175.855 176.094 0.100 0.000 1.018 384 V CA -0.913 61.441 62.300 0.091 0.000 0.841 384 V CB 0.991 32.843 31.823 0.048 0.000 0.991 384 V HN 0.742 nan 8.190 nan 0.000 0.437 385 R N 2.340 122.874 120.500 0.056 0.000 2.912 385 R HA 0.650 4.990 4.340 0.000 0.000 0.262 385 R C -1.211 175.108 176.300 0.032 0.000 1.057 385 R CA -1.027 55.104 56.100 0.052 0.000 0.981 385 R CB 1.656 31.975 30.300 0.032 0.000 1.201 385 R HN 0.783 nan 8.270 nan 0.000 0.484 386 D N -0.615 119.810 120.400 0.042 0.000 2.437 386 D HA -0.028 4.612 4.640 0.000 0.000 0.259 386 D C 0.650 176.918 176.300 -0.052 0.000 1.118 386 D CA -0.700 53.315 54.000 0.026 0.000 1.017 386 D CB 0.551 41.399 40.800 0.081 0.000 1.120 386 D HN 0.602 nan 8.370 nan 0.000 0.541 387 Q N -0.806 118.878 119.800 -0.192 0.000 2.443 387 Q HA -0.132 4.208 4.340 0.000 0.000 0.213 387 Q C 0.376 176.120 176.000 -0.426 0.000 0.982 387 Q CA 1.231 56.817 55.803 -0.362 0.000 0.894 387 Q CB -0.573 27.852 28.738 -0.523 0.000 0.947 387 Q HN 0.436 nan 8.270 nan 0.000 0.480 388 F N -0.062 119.918 119.950 0.050 0.000 2.641 388 F HA 0.440 4.967 4.527 0.000 0.000 0.302 388 F C 1.466 177.291 175.800 0.042 0.000 1.098 388 F CA 0.000 58.032 58.000 0.053 0.000 1.318 388 F CB 0.822 39.868 39.000 0.077 0.000 1.035 388 F HN 0.213 nan 8.300 nan 0.000 0.551 389 G N 0.507 109.382 108.800 0.125 0.000 2.199 389 G HA2 -0.298 3.662 3.960 0.000 0.000 0.254 389 G HA3 -0.298 3.662 3.960 0.000 0.000 0.254 389 G C 0.582 175.533 174.900 0.086 0.000 0.982 389 G CA -0.456 44.694 45.100 0.082 0.000 0.632 389 G HN 0.348 nan 8.290 nan 0.000 0.529 390 R N 1.880 122.455 120.500 0.125 0.000 2.491 390 R HA 0.358 4.698 4.340 0.000 0.000 0.283 390 R C -2.182 174.167 176.300 0.082 0.000 1.072 390 R CA -1.030 55.133 56.100 0.105 0.000 1.048 390 R CB 0.502 30.871 30.300 0.115 0.000 0.983 390 R HN 0.258 nan 8.270 nan 0.000 0.450 391 P HA 0.008 nan 4.420 nan 0.000 0.271 391 P C -0.442 176.912 177.300 0.090 0.000 1.218 391 P CA -0.136 63.024 63.100 0.101 0.000 0.780 391 P CB 0.875 32.645 31.700 0.118 0.000 0.901 392 V N 4.481 124.453 119.914 0.096 0.000 2.348 392 V HA 0.185 4.305 4.120 0.000 0.000 0.270 392 V C 0.794 176.945 176.094 0.095 0.000 1.037 392 V CA -0.326 62.023 62.300 0.083 0.000 0.872 392 V CB 0.357 32.224 31.823 0.074 0.000 1.002 392 V HN 0.453 nan 8.190 nan 0.000 0.464 393 K N 4.209 124.665 120.400 0.092 0.000 2.172 393 K HA 0.380 4.700 4.320 0.000 0.000 0.276 393 K C 0.418 177.084 176.600 0.111 0.000 1.013 393 K CA -0.557 55.790 56.287 0.100 0.000 0.913 393 K CB 0.427 32.983 32.500 0.093 0.000 1.055 393 K HN 0.632 nan 8.250 nan 0.000 0.461 394 N N 0.055 118.819 118.700 0.107 0.000 2.727 394 N HA -0.209 4.531 4.740 0.000 0.000 0.249 394 N C -1.017 174.582 175.510 0.148 0.000 1.048 394 N CA 0.974 54.098 53.050 0.124 0.000 0.714 394 N CB -1.013 37.566 38.487 0.154 0.000 0.959 394 N HN 0.724 nan 8.380 nan 0.000 0.544 395 A N 0.197 123.078 122.820 0.101 0.000 2.310 395 A HA 0.572 4.892 4.320 0.000 0.000 0.299 395 A C 0.418 178.027 177.584 0.042 0.000 1.147 395 A CA -0.611 51.483 52.037 0.096 0.000 0.818 395 A CB 0.905 19.943 19.000 0.063 0.000 1.096 395 A HN 0.297 nan 8.150 nan 0.000 0.495 396 L N 3.653 124.902 121.223 0.044 0.000 2.315 396 L HA 0.477 4.817 4.340 0.000 0.000 0.283 396 L C -0.613 176.207 176.870 -0.083 0.000 1.089 396 L CA 0.372 55.172 54.840 -0.066 0.000 0.833 396 L CB 0.675 42.587 42.059 -0.245 0.000 1.170 396 L HN 0.345 nan 8.230 nan 0.000 0.442 397 V N 5.727 125.569 119.914 -0.120 0.000 2.357 397 V HA 0.465 4.585 4.120 0.000 0.000 0.284 397 V C -0.146 175.879 176.094 -0.116 0.000 1.018 397 V CA -0.630 61.592 62.300 -0.130 0.000 0.841 397 V CB 1.268 32.935 31.823 -0.260 0.000 0.991 397 V HN 0.768 nan 8.190 nan 0.000 0.437 398 E N 3.221 123.404 120.200 -0.028 0.000 2.199 398 E HA 0.727 5.077 4.350 0.000 0.000 0.269 398 E C -0.977 175.685 176.600 0.102 0.000 0.899 398 E CA -0.658 55.754 56.400 0.020 0.000 0.772 398 E CB 2.772 32.510 29.700 0.063 0.000 1.155 398 E HN 0.597 nan 8.360 nan 0.000 0.408 399 V N -0.379 119.560 119.914 0.042 0.000 3.040 399 V HA 0.869 4.989 4.120 0.000 0.000 0.312 399 V C -1.544 174.706 176.094 0.259 0.000 1.115 399 V CA -0.911 61.412 62.300 0.039 0.000 0.998 399 V CB 1.141 32.786 31.823 -0.296 0.000 1.042 399 V HN 0.874 nan 8.190 nan 0.000 0.433 400 W N 2.579 123.884 121.300 0.008 0.000 3.296 400 W HA 0.853 5.514 4.660 0.001 0.000 0.314 400 W C -1.174 175.462 176.519 0.194 0.000 1.238 400 W CA -0.369 57.011 57.345 0.057 0.000 1.193 400 W CB 1.047 30.515 29.460 0.013 0.000 1.383 400 W HN 1.100 nan 8.180 nan 0.000 0.545 401 Q N 1.930 121.938 119.800 0.346 0.000 2.737 401 Q HA 0.813 5.153 4.340 0.000 0.000 0.307 401 Q C -1.363 174.634 176.000 -0.005 0.000 0.905 401 Q CA -1.190 54.716 55.803 0.172 0.000 0.753 401 Q CB 1.558 30.311 28.738 0.025 0.000 1.463 401 Q HN 0.953 nan 8.270 nan 0.000 0.455 402 A N 0.543 123.037 122.820 -0.544 0.000 2.242 402 A HA 0.499 4.819 4.320 0.000 0.000 0.304 402 A C -0.173 177.248 177.584 -0.271 0.000 1.100 402 A CA -0.197 51.370 52.037 -0.783 0.000 0.860 402 A CB 0.106 18.499 19.000 -1.011 0.000 1.168 402 A HN 0.871 nan 8.150 nan 0.000 0.503 403 N N -0.929 117.612 118.700 -0.266 0.000 2.443 403 N HA 0.421 5.161 4.740 0.000 0.000 0.294 403 N C 0.958 176.234 175.510 -0.390 0.000 1.289 403 N CA -0.093 52.650 53.050 -0.511 0.000 0.966 403 N CB 0.760 39.054 38.487 -0.322 0.000 1.122 403 N HN 0.500 nan 8.380 nan 0.000 0.569 404 A N -0.288 122.298 122.820 -0.389 0.000 2.125 404 A HA -0.074 4.246 4.320 0.000 0.000 0.219 404 A C 1.880 179.400 177.584 -0.106 0.000 1.156 404 A CA 1.123 53.017 52.037 -0.239 0.000 0.671 404 A CB -0.745 18.126 19.000 -0.214 0.000 0.794 404 A HN 0.634 nan 8.150 nan 0.000 0.459 405 S N -1.926 113.738 115.700 -0.061 0.000 2.524 405 S HA 0.358 4.828 4.470 0.000 0.000 0.216 405 S C 1.396 176.115 174.600 0.198 0.000 0.987 405 S CA 0.732 58.968 58.200 0.060 0.000 0.909 405 S CB 0.231 63.451 63.200 0.034 0.000 0.781 405 S HN 1.597 nan 8.310 nan 0.000 0.521 406 G N 1.717 110.569 108.800 0.086 0.000 2.131 406 G HA2 -0.231 3.729 3.960 0.000 0.000 0.223 406 G HA3 -0.231 3.729 3.960 0.000 0.000 0.223 406 G C -0.013 174.895 174.900 0.012 0.000 0.990 406 G CA -0.219 44.971 45.100 0.150 0.000 0.671 406 G HN 0.414 nan 8.290 nan 0.000 0.521 407 R N -0.014 120.482 120.500 -0.005 0.000 2.346 407 R HA 0.681 5.021 4.340 0.000 0.000 0.311 407 R C -0.507 175.729 176.300 -0.108 0.000 0.983 407 R CA -0.860 55.249 56.100 0.016 0.000 0.880 407 R CB 0.221 30.571 30.300 0.084 0.000 1.100 407 R HN 0.150 nan 8.270 nan 0.000 0.453 408 Y N 2.304 122.599 120.300 -0.008 0.000 2.310 408 Y HA 0.315 4.864 4.550 -0.000 0.000 0.326 408 Y C 0.864 176.803 175.900 0.065 0.000 1.151 408 Y CA -0.371 57.746 58.100 0.029 0.000 1.195 408 Y CB 1.169 39.620 38.460 -0.015 0.000 1.210 408 Y HN 0.411 nan 8.280 nan 0.000 0.483 409 R N 3.620 124.258 120.500 0.230 0.000 3.247 409 R HA 0.131 4.471 4.340 0.000 0.000 0.212 409 R C -1.527 174.889 176.300 0.193 0.000 1.604 409 R CA 0.266 56.455 56.100 0.148 0.000 1.279 409 R CB -0.799 29.528 30.300 0.045 0.000 1.277 409 R HN 0.806 nan 8.270 nan 0.000 0.669 410 H N 1.797 120.899 119.070 0.054 0.000 3.140 410 H HA 0.224 4.780 4.556 0.000 0.000 0.336 410 H C -2.345 172.996 175.328 0.021 0.000 1.142 410 H CA -1.356 54.703 56.048 0.019 0.000 1.308 410 H CB 2.179 31.935 29.762 -0.009 0.000 1.970 410 H HN 0.165 nan 8.280 nan 0.000 0.521 411 P HA -0.118 nan 4.420 nan 0.000 0.220 411 P C 0.866 178.051 177.300 -0.192 0.000 1.144 411 P CA 1.237 64.149 63.100 -0.313 0.000 0.800 411 P CB 0.268 31.756 31.700 -0.354 0.000 0.772 412 N N -0.871 117.737 118.700 -0.152 0.000 2.166 412 N HA -0.121 4.619 4.740 0.000 0.000 0.186 412 N C 0.555 176.110 175.510 0.075 0.000 1.019 412 N CA 0.453 53.547 53.050 0.074 0.000 0.856 412 N CB -0.297 38.349 38.487 0.266 0.000 0.993 412 N HN 0.088 nan 8.380 nan 0.000 0.426 413 D N 1.268 121.729 120.400 0.102 0.000 2.348 413 D HA -0.001 4.639 4.640 0.000 0.000 0.259 413 D C 0.146 176.502 176.300 0.092 0.000 1.296 413 D CA 0.224 54.286 54.000 0.105 0.000 0.931 413 D CB 0.563 41.452 40.800 0.150 0.000 1.067 413 D HN 0.058 nan 8.370 nan 0.000 0.503 414 Q N 2.952 122.807 119.800 0.092 0.000 2.246 414 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 414 Q C -0.252 175.819 176.000 0.120 0.000 0.883 414 Q CA -0.455 55.395 55.803 0.077 0.000 0.952 414 Q CB -0.075 28.696 28.738 0.055 0.000 1.078 414 Q HN 0.563 nan 8.270 nan 0.000 0.493 415 Y N 1.116 121.423 120.300 0.012 0.000 2.610 415 Y HA -0.107 4.444 4.550 0.000 0.000 0.332 415 Y C 1.373 177.286 175.900 0.021 0.000 1.201 415 Y CA -0.264 57.843 58.100 0.012 0.000 1.465 415 Y CB 0.386 38.849 38.460 0.004 0.000 1.283 415 Y HN 0.126 nan 8.280 nan 0.000 0.563 416 I N 4.241 124.529 120.570 -0.470 0.000 2.657 416 I HA -0.072 4.098 4.170 0.000 0.000 0.261 416 I C 1.223 176.968 176.117 -0.620 0.000 1.212 416 I CA 0.923 61.953 61.300 -0.450 0.000 1.453 416 I CB -0.628 37.206 38.000 -0.278 0.000 1.092 416 I HN 0.871 nan 8.210 nan 0.000 0.452 417 G N 1.345 109.376 108.800 -1.282 0.000 2.265 417 G HA2 0.270 4.230 3.960 0.000 0.000 0.240 417 G HA3 0.270 4.230 3.960 0.000 0.000 0.240 417 G C 0.125 174.887 174.900 -0.230 0.000 1.270 417 G CA 0.155 44.892 45.100 -0.605 0.000 0.901 417 G HN 0.530 nan 8.290 nan 0.000 0.507 418 A N 4.156 126.903 122.820 -0.122 0.000 2.462 418 A HA 0.489 4.809 4.320 0.000 0.000 0.243 418 A C 0.820 178.391 177.584 -0.022 0.000 1.076 418 A CA -0.198 51.802 52.037 -0.062 0.000 0.773 418 A CB 0.260 19.234 19.000 -0.043 0.000 1.010 418 A HN 0.637 nan 8.150 nan 0.000 0.493 419 M N 1.650 121.250 119.600 0.000 0.000 2.241 419 M HA 0.154 4.634 4.480 0.000 0.000 0.335 419 M C -0.306 176.023 176.300 0.047 0.000 1.122 419 M CA 0.046 55.368 55.300 0.036 0.000 1.164 419 M CB 0.879 33.508 32.600 0.048 0.000 1.459 419 M HN 0.737 nan 8.290 nan 0.000 0.461 420 D N 4.233 124.685 120.400 0.087 0.000 2.440 420 D HA 0.310 4.951 4.640 0.000 0.000 0.239 420 D C -1.732 174.670 176.300 0.171 0.000 1.084 420 D CA -1.605 52.460 54.000 0.108 0.000 0.843 420 D CB 1.873 42.737 40.800 0.106 0.000 1.097 420 D HN 0.265 nan 8.370 nan 0.000 0.531 421 P HA -0.074 nan 4.420 nan 0.000 0.225 421 P C 0.014 177.424 177.300 0.184 0.000 1.148 421 P CA 0.701 63.888 63.100 0.145 0.000 0.779 421 P CB 0.394 32.142 31.700 0.079 0.000 0.780 422 N N -1.528 117.292 118.700 0.201 0.000 2.273 422 N HA 0.190 4.931 4.740 0.000 0.000 0.231 422 N C -0.771 174.958 175.510 0.364 0.000 1.134 422 N CA -0.337 52.842 53.050 0.215 0.000 0.856 422 N CB 0.021 38.589 38.487 0.136 0.000 1.068 422 N HN 0.066 nan 8.380 nan 0.000 0.510 423 F N -0.664 119.432 119.950 0.244 0.000 2.547 423 F HA 0.561 5.088 4.527 0.000 0.000 0.316 423 F C 0.890 176.724 175.800 0.057 0.000 1.121 423 F CA -0.881 57.219 58.000 0.166 0.000 0.911 423 F CB 1.459 40.499 39.000 0.067 0.000 1.179 423 F HN -0.083 nan 8.300 nan 0.000 0.443 424 G N 1.797 110.142 108.800 -0.759 0.000 2.570 424 G HA2 0.361 4.321 3.960 0.000 0.000 0.209 424 G HA3 0.361 4.321 3.960 0.000 0.000 0.209 424 G C 1.019 175.474 174.900 -0.741 0.000 1.168 424 G CA 0.290 44.819 45.100 -0.951 0.000 0.831 424 G HN 1.756 nan 8.290 nan 0.000 0.564 425 G N -1.725 106.421 108.800 -1.091 0.000 2.134 425 G HA2 -0.200 3.760 3.960 0.000 0.000 0.209 425 G HA3 -0.200 3.760 3.960 0.000 0.000 0.209 425 G C -0.007 174.824 174.900 -0.115 0.000 0.993 425 G CA 0.059 44.883 45.100 -0.460 0.000 0.669 425 G HN 0.773 nan 8.290 nan 0.000 0.519 426 C N -0.184 119.004 119.300 -0.186 0.000 2.547 426 C HA 0.964 5.425 4.460 0.000 0.000 0.313 426 C C 0.694 175.652 174.990 -0.052 0.000 1.191 426 C CA 0.140 59.128 59.018 -0.050 0.000 1.474 426 C CB 1.225 28.921 27.740 -0.073 0.000 2.081 426 C HN 1.239 nan 8.230 nan 0.000 0.476 427 G N 1.875 110.659 108.800 -0.026 0.000 2.684 427 G HA2 0.922 4.882 3.960 0.000 0.000 0.290 427 G HA3 0.922 4.882 3.960 0.000 0.000 0.290 427 G C -1.766 173.099 174.900 -0.059 0.000 1.425 427 G CA -0.723 44.352 45.100 -0.042 0.000 0.822 427 G HN 0.966 nan 8.290 nan 0.000 0.482 428 R N -1.510 118.965 120.500 -0.041 0.000 2.690 428 R HA 0.782 5.123 4.340 0.000 0.000 0.269 428 R C -1.563 174.666 176.300 -0.118 0.000 1.037 428 R CA -0.975 55.098 56.100 -0.046 0.000 0.877 428 R CB 1.358 31.720 30.300 0.103 0.000 1.255 428 R HN 0.616 nan 8.270 nan 0.000 0.467 429 M N 1.161 120.613 119.600 -0.246 0.000 2.949 429 M HA 0.455 4.935 4.480 0.000 0.000 0.270 429 M C -1.600 174.440 176.300 -0.434 0.000 1.221 429 M CA -0.676 54.396 55.300 -0.380 0.000 0.818 429 M CB 1.966 34.476 32.600 -0.150 0.000 1.635 429 M HN 0.444 nan 8.290 nan 0.000 0.492 430 L N 1.167 122.142 121.223 -0.413 0.000 2.341 430 L HA 0.708 5.048 4.340 0.000 0.000 0.278 430 L C -0.018 176.803 176.870 -0.082 0.000 1.005 430 L CA -0.910 53.792 54.840 -0.230 0.000 0.818 430 L CB 2.234 44.166 42.059 -0.212 0.000 1.259 430 L HN 0.917 nan 8.230 nan 0.000 0.418 431 T N -1.981 112.566 114.554 -0.012 0.000 2.900 431 T HA 0.206 4.556 4.350 0.000 0.000 0.307 431 T C -0.084 174.658 174.700 0.069 0.000 1.065 431 T CA -0.880 61.248 62.100 0.047 0.000 1.105 431 T CB 0.991 69.903 68.868 0.074 0.000 0.979 431 T HN 0.620 nan 8.240 nan 0.000 0.544 432 D N 0.548 121.011 120.400 0.105 0.000 2.425 432 D HA 0.161 4.801 4.640 0.000 0.000 0.274 432 D C 0.691 177.060 176.300 0.116 0.000 1.242 432 D CA -0.743 53.323 54.000 0.111 0.000 1.060 432 D CB 0.032 40.913 40.800 0.134 0.000 1.112 432 D HN 0.444 nan 8.370 nan 0.000 0.561 433 D N -1.194 119.269 120.400 0.105 0.000 2.351 433 D HA -0.093 4.547 4.640 0.000 0.000 0.216 433 D C 0.439 176.809 176.300 0.117 0.000 0.968 433 D CA 0.685 54.744 54.000 0.099 0.000 0.899 433 D CB -0.153 40.695 40.800 0.080 0.000 0.907 433 D HN 0.326 nan 8.370 nan 0.000 0.514 434 N N -0.315 118.477 118.700 0.153 0.000 2.203 434 N HA 0.103 4.843 4.740 0.000 0.000 0.207 434 N C 1.238 176.921 175.510 0.288 0.000 1.130 434 N CA 0.423 53.595 53.050 0.203 0.000 0.861 434 N CB 1.373 40.001 38.487 0.235 0.000 1.005 434 N HN 0.133 nan 8.380 nan 0.000 0.507 435 G N 1.017 109.949 108.800 0.220 0.000 2.155 435 G HA2 -0.334 3.626 3.960 0.000 0.000 0.257 435 G HA3 -0.334 3.626 3.960 0.000 0.000 0.257 435 G C -0.145 174.883 174.900 0.213 0.000 0.983 435 G CA 0.224 45.451 45.100 0.212 0.000 0.676 435 G HN 0.478 nan 8.290 nan 0.000 0.528 436 Y N 1.046 121.340 120.300 -0.010 0.000 2.309 436 Y HA 0.564 5.114 4.550 -0.000 0.000 0.327 436 Y C 0.308 176.151 175.900 -0.095 0.000 1.172 436 Y CA -0.850 57.065 58.100 -0.308 0.000 1.280 436 Y CB 0.442 38.669 38.460 -0.389 0.000 1.234 436 Y HN 0.569 nan 8.280 nan 0.000 0.512 437 Y N 3.311 123.082 120.300 -0.882 0.000 2.562 437 Y HA 0.729 5.279 4.550 -0.000 0.000 0.345 437 Y C -2.159 173.328 175.900 -0.688 0.000 1.045 437 Y CA -1.718 56.049 58.100 -0.555 0.000 1.028 437 Y CB 1.271 39.574 38.460 -0.262 0.000 1.297 437 Y HN 0.546 nan 8.280 nan 0.000 0.463 438 V N 5.296 125.092 119.914 -0.196 0.000 2.789 438 V HA 0.741 4.861 4.120 0.000 0.000 0.300 438 V C -2.045 174.173 176.094 0.206 0.000 1.184 438 V CA -0.787 61.432 62.300 -0.135 0.000 0.930 438 V CB 1.455 33.161 31.823 -0.196 0.000 1.041 438 V HN 1.047 nan 8.190 nan 0.000 0.430 439 F N 4.126 124.107 119.950 0.051 0.000 2.643 439 F HA 0.858 5.385 4.527 0.000 0.000 0.314 439 F C -0.832 175.017 175.800 0.081 0.000 1.096 439 F CA -1.174 56.873 58.000 0.079 0.000 0.953 439 F CB 1.675 40.746 39.000 0.118 0.000 1.345 439 F HN 0.626 nan 8.300 nan 0.000 0.468 440 R N 0.949 121.557 120.500 0.180 0.000 2.711 440 R HA 0.780 5.120 4.340 0.000 0.000 0.284 440 R C -1.213 175.215 176.300 0.213 0.000 0.968 440 R CA -0.196 55.944 56.100 0.066 0.000 0.924 440 R CB 2.079 32.418 30.300 0.065 0.000 1.162 440 R HN 1.111 nan 8.270 nan 0.000 0.465 441 T N 2.228 116.880 114.554 0.163 0.000 2.653 441 T HA 0.405 4.755 4.350 0.000 0.000 0.306 441 T C -1.656 173.148 174.700 0.174 0.000 1.426 441 T CA -0.643 61.624 62.100 0.279 0.000 1.008 441 T CB 0.860 69.978 68.868 0.416 0.000 1.692 441 T HN 0.308 nan 8.240 nan 0.000 0.483 442 I N 2.532 123.209 120.570 0.179 0.000 2.412 442 I HA 0.428 4.598 4.170 0.000 0.000 0.296 442 I C 0.427 176.463 176.117 -0.135 0.000 0.987 442 I CA -0.782 60.481 61.300 -0.062 0.000 1.180 442 I CB 1.487 39.302 38.000 -0.308 0.000 1.340 442 I HN 0.694 nan 8.210 nan 0.000 0.455 443 K N 8.233 128.508 120.400 -0.209 0.000 2.436 443 K HA 0.158 4.478 4.320 0.000 0.000 0.282 443 K C -2.197 174.191 176.600 -0.353 0.000 1.044 443 K CA -0.991 55.078 56.287 -0.364 0.000 1.028 443 K CB 0.434 32.637 32.500 -0.495 0.000 0.919 443 K HN 0.313 nan 8.250 nan 0.000 0.474 444 P HA 0.045 nan 4.420 nan 0.000 0.271 444 P C -0.274 176.890 177.300 -0.227 0.000 1.216 444 P CA -0.289 62.651 63.100 -0.268 0.000 0.776 444 P CB 1.057 32.613 31.700 -0.241 0.000 0.881 445 G N 2.915 111.631 108.800 -0.140 0.000 2.425 445 G HA2 0.502 4.462 3.960 0.000 0.000 0.302 445 G HA3 0.502 4.462 3.960 0.000 0.000 0.302 445 G C -2.675 172.263 174.900 0.063 0.000 1.159 445 G CA -1.544 43.532 45.100 -0.040 0.000 0.865 445 G HN 0.303 nan 8.290 nan 0.000 0.515 446 P HA 0.316 nan 4.420 nan 0.000 0.272 446 P C -1.215 176.248 177.300 0.271 0.000 1.254 446 P CA 0.124 63.299 63.100 0.126 0.000 0.795 446 P CB 0.357 32.159 31.700 0.171 0.000 1.022 447 Y N -3.602 116.816 120.300 0.196 0.000 2.604 447 Y HA 0.588 5.139 4.550 0.001 0.000 0.331 447 Y C -3.224 172.433 175.900 -0.405 0.000 1.158 447 Y CA -3.223 54.777 58.100 -0.166 0.000 1.056 447 Y CB 0.084 38.395 38.460 -0.247 0.000 1.330 447 Y HN 0.194 nan 8.280 nan 0.000 0.457 448 P HA 0.240 nan 4.420 nan 0.000 0.276 448 P C -1.067 176.162 177.300 -0.118 0.000 1.244 448 P CA 0.255 62.733 63.100 -1.038 0.000 0.801 448 P CB 1.488 32.282 31.700 -1.510 0.000 1.006 449 W N 0.888 121.993 121.300 -0.324 0.000 3.066 449 W HA 0.479 5.138 4.660 -0.001 0.000 0.330 449 W C -1.663 174.802 176.519 -0.089 0.000 1.253 449 W CA -1.202 56.086 57.345 -0.096 0.000 1.187 449 W CB 0.740 30.230 29.460 0.050 0.000 1.434 449 W HN 0.328 nan 8.180 nan 0.000 0.572 450 R N 2.793 123.267 120.500 -0.044 0.000 2.280 450 R HA 0.194 4.534 4.340 0.000 0.000 0.326 450 R C -0.184 175.899 176.300 -0.362 0.000 1.080 450 R CA 0.169 56.127 56.100 -0.237 0.000 1.002 450 R CB 0.292 30.540 30.300 -0.086 0.000 1.136 450 R HN 0.615 nan 8.270 nan 0.000 0.509 451 N N 2.331 120.595 118.700 -0.728 0.000 2.765 451 N HA 0.146 4.886 4.740 0.000 0.000 0.230 451 N C -0.525 174.766 175.510 -0.365 0.000 1.022 451 N CA 0.449 53.118 53.050 -0.635 0.000 1.106 451 N CB 0.725 38.530 38.487 -1.136 0.000 1.527 451 N HN 0.326 nan 8.380 nan 0.000 0.507 452 R N 0.295 120.563 120.500 -0.386 0.000 2.589 452 R HA 0.297 4.637 4.340 0.000 0.000 0.293 452 R C 0.969 177.136 176.300 -0.221 0.000 0.963 452 R CA -0.511 55.461 56.100 -0.214 0.000 0.905 452 R CB 1.438 31.645 30.300 -0.155 0.000 1.144 452 R HN 0.271 nan 8.270 nan 0.000 0.459 453 I N -0.081 120.409 120.570 -0.134 0.000 2.227 453 I HA -0.336 3.834 4.170 0.000 0.000 0.250 453 I C 1.022 177.080 176.117 -0.099 0.000 1.087 453 I CA 1.593 62.828 61.300 -0.107 0.000 1.352 453 I CB -0.547 37.426 38.000 -0.045 0.000 1.043 453 I HN 0.471 nan 8.210 nan 0.000 0.425 454 N N 1.164 119.838 118.700 -0.044 0.000 2.714 454 N HA 0.120 4.860 4.740 0.000 0.000 0.298 454 N C -0.381 175.194 175.510 0.109 0.000 1.298 454 N CA -0.072 53.029 53.050 0.084 0.000 1.007 454 N CB -0.291 38.292 38.487 0.161 0.000 1.318 454 N HN 0.432 nan 8.380 nan 0.000 0.516 455 E N -0.274 119.823 120.200 -0.172 0.000 2.301 455 E HA 0.298 4.648 4.350 0.000 0.000 0.275 455 E C -1.252 175.315 176.600 -0.056 0.000 1.030 455 E CA -0.245 56.029 56.400 -0.211 0.000 0.852 455 E CB 0.673 29.841 29.700 -0.886 0.000 1.060 455 E HN 0.093 nan 8.360 nan 0.000 0.401 456 W N 3.830 125.236 121.300 0.176 0.000 2.781 456 W HA 0.417 5.077 4.660 0.000 0.000 0.333 456 W C -0.445 176.180 176.519 0.176 0.000 1.047 456 W CA -0.838 56.638 57.345 0.219 0.000 1.236 456 W CB 1.169 30.671 29.460 0.070 0.000 1.394 456 W HN 0.221 nan 8.180 nan 0.000 0.466 457 R N 3.823 124.383 120.500 0.099 0.000 2.390 457 R HA 0.324 4.664 4.340 0.000 0.000 0.291 457 R C -2.084 174.176 176.300 -0.066 0.000 1.070 457 R CA -2.165 53.804 56.100 -0.219 0.000 1.014 457 R CB -0.010 29.819 30.300 -0.786 0.000 1.007 457 R HN 0.200 nan 8.270 nan 0.000 0.466 458 P HA 0.064 nan 4.420 nan 0.000 0.273 458 P C -0.581 176.841 177.300 0.203 0.000 1.250 458 P CA -0.406 62.759 63.100 0.108 0.000 0.793 458 P CB 0.539 32.290 31.700 0.084 0.000 1.011 459 A N 1.939 124.863 122.820 0.174 0.000 2.540 459 A HA 0.298 4.619 4.320 0.000 0.000 0.239 459 A C 0.606 178.325 177.584 0.225 0.000 1.061 459 A CA 0.468 52.577 52.037 0.120 0.000 0.758 459 A CB -0.714 18.286 19.000 0.000 0.000 0.991 459 A HN 0.873 nan 8.150 nan 0.000 0.502 460 H N -0.543 118.459 119.070 -0.114 0.000 3.014 460 H HA 0.640 5.196 4.556 0.000 0.000 0.337 460 H C -1.943 173.036 175.328 -0.582 0.000 1.320 460 H CA -1.211 54.544 56.048 -0.489 0.000 1.128 460 H CB 0.906 30.176 29.762 -0.820 0.000 1.862 460 H HN 0.464 nan 8.280 nan 0.000 0.536 461 I N 2.394 122.372 120.570 -0.987 0.000 2.466 461 I HA 0.176 4.346 4.170 0.000 0.000 0.289 461 I C -0.221 175.333 176.117 -0.938 0.000 1.026 461 I CA -0.669 60.084 61.300 -0.913 0.000 1.078 461 I CB 1.739 39.179 38.000 -0.933 0.000 1.249 461 I HN 0.446 nan 8.210 nan 0.000 0.429 462 H N 6.501 125.081 119.070 -0.817 0.000 2.610 462 H HA 0.364 4.921 4.556 0.001 0.000 0.336 462 H C -0.851 173.910 175.328 -0.946 0.000 1.087 462 H CA 0.207 55.549 56.048 -1.178 0.000 1.405 462 H CB 1.143 29.468 29.762 -2.395 0.000 1.460 462 H HN 0.433 nan 8.280 nan 0.000 0.538 463 F N -0.116 119.495 119.950 -0.565 0.000 2.599 463 F HA 0.555 5.082 4.527 -0.000 0.000 0.311 463 F C -0.653 175.114 175.800 -0.055 0.000 1.076 463 F CA -1.040 56.812 58.000 -0.246 0.000 0.937 463 F CB 1.773 40.719 39.000 -0.090 0.000 1.282 463 F HN 0.345 nan 8.300 nan 0.000 0.460 464 S N 2.501 118.347 115.700 0.244 0.000 2.548 464 S HA 0.879 5.349 4.470 0.000 0.000 0.286 464 S C -1.818 172.869 174.600 0.145 0.000 1.098 464 S CA -0.488 57.815 58.200 0.172 0.000 0.930 464 S CB 1.407 64.741 63.200 0.223 0.000 1.070 464 S HN 0.707 nan 8.310 nan 0.000 0.480 465 L N 3.900 125.175 121.223 0.086 0.000 2.436 465 L HA 0.654 4.994 4.340 0.000 0.000 0.268 465 L C -1.021 175.855 176.870 0.011 0.000 0.974 465 L CA -0.190 54.679 54.840 0.048 0.000 0.826 465 L CB 2.008 44.108 42.059 0.068 0.000 1.291 465 L HN 0.662 nan 8.230 nan 0.000 0.406 466 I N 2.448 123.039 120.570 0.034 0.000 2.439 466 I HA 0.691 4.861 4.170 0.000 0.000 0.283 466 I C 0.180 176.373 176.117 0.127 0.000 1.023 466 I CA -0.184 61.176 61.300 0.100 0.000 1.100 466 I CB 1.681 39.806 38.000 0.207 0.000 1.238 466 I HN 0.794 nan 8.210 nan 0.000 0.445 467 A N 4.337 127.216 122.820 0.098 0.000 3.596 467 A HA 0.407 4.728 4.320 0.000 0.000 0.189 467 A C 0.617 178.265 177.584 0.106 0.000 1.478 467 A CA 0.102 52.200 52.037 0.101 0.000 1.680 467 A CB -0.107 18.934 19.000 0.068 0.000 1.562 467 A HN 0.630 nan 8.150 nan 0.000 0.575 468 D N -0.719 119.742 120.400 0.102 0.000 2.249 468 D HA 0.323 4.963 4.640 0.000 0.000 0.205 468 D C 0.701 177.075 176.300 0.122 0.000 0.962 468 D CA 1.281 55.348 54.000 0.112 0.000 0.860 468 D CB 0.158 41.031 40.800 0.123 0.000 0.955 468 D HN 0.537 nan 8.370 nan 0.000 0.505 469 G N -1.194 107.652 108.800 0.076 0.000 2.591 469 G HA2 0.146 4.106 3.960 0.000 0.000 0.306 469 G HA3 0.146 4.106 3.960 0.000 0.000 0.306 469 G C -0.406 174.474 174.900 -0.033 0.000 1.334 469 G CA -0.846 44.250 45.100 -0.005 0.000 0.981 469 G HN 0.142 nan 8.290 nan 0.000 0.491 470 W N 1.943 123.150 121.300 -0.155 0.000 2.350 470 W HA -0.169 4.491 4.660 0.001 0.000 0.289 470 W C 1.960 178.370 176.519 -0.182 0.000 1.215 470 W CA 1.196 58.467 57.345 -0.124 0.000 1.236 470 W CB 0.227 29.642 29.460 -0.075 0.000 1.130 470 W HN 0.608 nan 8.180 nan 0.000 0.541 471 A N 0.207 122.887 122.820 -0.233 0.000 2.070 471 A HA -0.240 4.080 4.320 0.000 0.000 0.220 471 A C 1.768 179.099 177.584 -0.423 0.000 1.159 471 A CA 1.544 53.368 52.037 -0.354 0.000 0.656 471 A CB -0.674 18.100 19.000 -0.376 0.000 0.800 471 A HN 0.526 nan 8.150 nan 0.000 0.453 472 Q N -1.124 118.399 119.800 -0.462 0.000 2.424 472 Q HA 0.042 4.382 4.340 0.000 0.000 0.204 472 Q C 0.629 176.479 176.000 -0.250 0.000 0.933 472 Q CA -0.308 55.312 55.803 -0.304 0.000 0.929 472 Q CB 0.078 28.683 28.738 -0.221 0.000 1.037 472 Q HN 0.464 nan 8.270 nan 0.000 0.511 473 R N 1.661 121.933 120.500 -0.379 0.000 2.494 473 R HA 0.032 4.372 4.340 0.000 0.000 0.291 473 R C -1.193 174.936 176.300 -0.285 0.000 0.953 473 R CA 0.522 56.368 56.100 -0.423 0.000 1.098 473 R CB -0.163 29.625 30.300 -0.854 0.000 0.911 473 R HN 0.038 nan 8.270 nan 0.000 0.407 474 L N 5.304 126.424 121.223 -0.172 0.000 2.513 474 L HA 0.595 4.935 4.340 0.000 0.000 0.261 474 L C -1.514 175.302 176.870 -0.090 0.000 0.945 474 L CA -0.436 54.336 54.840 -0.113 0.000 0.848 474 L CB 1.778 43.819 42.059 -0.031 0.000 1.334 474 L HN 0.685 nan 8.230 nan 0.000 0.407 475 I N 3.209 123.700 120.570 -0.131 0.000 2.582 475 I HA 0.725 4.895 4.170 0.000 0.000 0.292 475 I C -0.361 175.559 176.117 -0.328 0.000 1.066 475 I CA -0.235 60.955 61.300 -0.183 0.000 1.053 475 I CB 2.156 40.131 38.000 -0.042 0.000 1.241 475 I HN 0.740 nan 8.210 nan 0.000 0.421 476 S N 4.170 119.437 115.700 -0.721 0.000 2.873 476 S HA 0.575 5.045 4.470 0.000 0.000 0.303 476 S C -1.964 172.083 174.600 -0.921 0.000 1.222 476 S CA -0.508 57.257 58.200 -0.724 0.000 0.923 476 S CB 2.017 64.856 63.200 -0.601 0.000 1.286 476 S HN 0.631 nan 8.310 nan 0.000 0.571 477 Q N 0.422 119.856 119.800 -0.609 0.000 2.345 477 Q HA 0.555 4.895 4.340 0.000 0.000 0.275 477 Q C -1.711 174.049 176.000 -0.399 0.000 1.063 477 Q CA -0.657 54.784 55.803 -0.603 0.000 0.819 477 Q CB 2.167 30.480 28.738 -0.708 0.000 1.356 477 Q HN 0.570 nan 8.270 nan 0.000 0.418 478 F N -0.544 119.048 119.950 -0.597 0.000 2.561 478 F HA 0.762 5.289 4.527 -0.000 0.000 0.321 478 F C -1.454 173.685 175.800 -1.101 0.000 1.065 478 F CA -0.901 56.612 58.000 -0.810 0.000 0.934 478 F CB 0.781 38.950 39.000 -1.385 0.000 1.215 478 F HN 0.410 nan 8.300 nan 0.000 0.471 479 Y N 0.727 120.926 120.300 -0.168 0.000 2.675 479 Y HA 0.690 5.241 4.550 0.001 0.000 0.328 479 Y C -1.005 174.696 175.900 -0.333 0.000 1.092 479 Y CA -1.593 56.386 58.100 -0.202 0.000 1.190 479 Y CB 1.126 39.552 38.460 -0.056 0.000 1.350 479 Y HN 0.462 nan 8.280 nan 0.000 0.525 480 F N 0.189 120.193 119.950 0.090 0.000 2.436 480 F HA 0.284 4.811 4.527 -0.000 0.000 0.340 480 F C 0.345 176.207 175.800 0.103 0.000 1.113 480 F CA -1.316 56.658 58.000 -0.043 0.000 1.022 480 F CB 1.186 40.016 39.000 -0.285 0.000 1.128 480 F HN 0.421 nan 8.300 nan 0.000 0.466 481 E N 1.729 122.135 120.200 0.344 0.000 2.608 481 E HA 0.227 4.577 4.350 0.000 0.000 0.259 481 E C 1.207 177.956 176.600 0.249 0.000 0.951 481 E CA 1.224 57.794 56.400 0.283 0.000 0.945 481 E CB 0.214 30.095 29.700 0.301 0.000 0.916 481 E HN 0.937 nan 8.360 nan 0.000 0.477 482 G N 4.097 112.993 108.800 0.161 0.000 2.241 482 G HA2 -0.289 3.671 3.960 0.000 0.000 0.244 482 G HA3 -0.289 3.671 3.960 0.000 0.000 0.244 482 G C 0.108 175.063 174.900 0.093 0.000 0.998 482 G CA 0.134 45.306 45.100 0.119 0.000 0.621 482 G HN 0.738 nan 8.290 nan 0.000 0.519 483 D N 1.875 122.343 120.400 0.114 0.000 2.412 483 D HA 0.330 4.970 4.640 0.000 0.000 0.257 483 D C 2.072 178.394 176.300 0.038 0.000 1.217 483 D CA 0.914 54.962 54.000 0.081 0.000 0.897 483 D CB 0.820 41.696 40.800 0.126 0.000 1.132 483 D HN 0.433 nan 8.370 nan 0.000 0.493 484 T N 1.496 116.059 114.554 0.015 0.000 3.007 484 T HA -0.095 4.255 4.350 0.000 0.000 0.270 484 T C 2.107 176.796 174.700 -0.019 0.000 1.107 484 T CA 0.412 62.508 62.100 -0.006 0.000 1.118 484 T CB -0.129 68.728 68.868 -0.017 0.000 0.889 484 T HN 0.430 nan 8.240 nan 0.000 0.506 485 L N -0.007 121.209 121.223 -0.012 0.000 2.376 485 L HA 0.175 4.515 4.340 0.000 0.000 0.219 485 L C 2.484 179.326 176.870 -0.047 0.000 1.133 485 L CA 0.532 55.366 54.840 -0.009 0.000 0.816 485 L CB -0.555 41.522 42.059 0.029 0.000 0.933 485 L HN 0.269 nan 8.230 nan 0.000 0.449 486 I N 0.096 120.619 120.570 -0.078 0.000 2.264 486 I HA -0.331 3.839 4.170 0.000 0.000 0.248 486 I C 1.860 177.888 176.117 -0.149 0.000 1.111 486 I CA 1.368 62.559 61.300 -0.182 0.000 1.382 486 I CB -0.322 37.584 38.000 -0.157 0.000 1.060 486 I HN 0.334 nan 8.210 nan 0.000 0.418 487 D N 0.083 120.434 120.400 -0.081 0.000 2.312 487 D HA -0.067 4.573 4.640 0.000 0.000 0.211 487 D C 1.833 178.105 176.300 -0.047 0.000 0.964 487 D CA 1.000 54.964 54.000 -0.060 0.000 0.877 487 D CB 0.160 40.939 40.800 -0.036 0.000 0.924 487 D HN 0.259 nan 8.370 nan 0.000 0.515 488 S N -0.303 115.375 115.700 -0.037 0.000 2.559 488 S HA 0.043 4.513 4.470 0.000 0.000 0.226 488 S C 0.656 175.262 174.600 0.009 0.000 1.000 488 S CA -0.500 57.695 58.200 -0.008 0.000 0.948 488 S CB 0.674 63.880 63.200 0.011 0.000 0.870 488 S HN 0.278 nan 8.310 nan 0.000 0.497 489 C N 4.487 123.771 119.300 -0.028 0.000 2.624 489 C HA 0.287 4.747 4.460 0.000 0.000 0.397 489 C C -1.292 173.693 174.990 -0.008 0.000 1.331 489 C CA -1.729 57.283 59.018 -0.009 0.000 1.716 489 C CB 0.288 27.952 27.740 -0.127 0.000 2.452 489 C HN 0.304 nan 8.230 nan 0.000 0.586 490 P HA -0.076 nan 4.420 nan 0.000 0.217 490 P C 1.468 178.761 177.300 -0.012 0.000 1.150 490 P CA 1.464 64.609 63.100 0.074 0.000 0.832 490 P CB 0.077 31.882 31.700 0.174 0.000 0.787 491 I N -1.380 119.120 120.570 -0.116 0.000 2.202 491 I HA -0.203 3.967 4.170 0.000 0.000 0.242 491 I C 2.162 178.158 176.117 -0.201 0.000 1.091 491 I CA 1.094 62.192 61.300 -0.337 0.000 1.368 491 I CB -0.600 37.067 38.000 -0.555 0.000 1.058 491 I HN -0.059 nan 8.210 nan 0.000 0.410 492 L N 1.081 122.190 121.223 -0.190 0.000 2.141 492 L HA -0.144 4.196 4.340 0.000 0.000 0.209 492 L C 2.083 178.885 176.870 -0.114 0.000 1.094 492 L CA 1.840 56.570 54.840 -0.183 0.000 0.763 492 L CB -0.583 41.257 42.059 -0.365 0.000 0.908 492 L HN 0.051 nan 8.230 nan 0.000 0.437 493 K N -0.923 119.423 120.400 -0.089 0.000 2.525 493 K HA -0.018 4.302 4.320 0.000 0.000 0.192 493 K C 1.629 178.215 176.600 -0.023 0.000 1.029 493 K CA 0.960 57.217 56.287 -0.049 0.000 1.029 493 K CB -0.201 32.279 32.500 -0.033 0.000 0.814 493 K HN 0.588 nan 8.250 nan 0.000 0.503 494 T N -1.228 113.313 114.554 -0.022 0.000 3.055 494 T HA 0.046 4.396 4.350 0.000 0.000 0.265 494 T C 0.910 175.620 174.700 0.016 0.000 1.111 494 T CA 0.196 62.302 62.100 0.011 0.000 1.118 494 T CB -0.214 68.673 68.868 0.032 0.000 0.909 494 T HN 0.009 nan 8.240 nan 0.000 0.501 495 I N 2.981 123.551 120.570 0.001 0.000 2.452 495 I HA 0.179 4.349 4.170 0.000 0.000 0.287 495 I C -1.419 174.698 176.117 -0.000 0.000 1.079 495 I CA -2.273 59.030 61.300 0.005 0.000 1.387 495 I CB 1.562 39.559 38.000 -0.005 0.000 1.404 495 I HN -0.007 nan 8.210 nan 0.000 0.522 496 P HA -0.120 nan 4.420 nan 0.000 0.213 496 P C 0.204 177.503 177.300 -0.002 0.000 1.170 496 P CA 0.985 64.089 63.100 0.007 0.000 0.898 496 P CB 0.123 31.832 31.700 0.015 0.000 0.787 497 S N -1.148 114.546 115.700 -0.009 0.000 2.616 497 S HA 0.222 4.692 4.470 0.000 0.000 0.277 497 S C 1.166 175.759 174.600 -0.012 0.000 1.234 497 S CA -0.501 57.693 58.200 -0.010 0.000 1.028 497 S CB 1.715 64.908 63.200 -0.013 0.000 0.988 497 S HN -0.097 nan 8.310 nan 0.000 0.522 498 E N 1.392 121.587 120.200 -0.009 0.000 2.107 498 E HA -0.191 4.159 4.350 0.000 0.000 0.191 498 E C 2.151 178.749 176.600 -0.004 0.000 0.982 498 E CA 1.923 58.318 56.400 -0.009 0.000 0.809 498 E CB -0.390 29.306 29.700 -0.006 0.000 0.756 498 E HN 0.894 nan 8.360 nan 0.000 0.459 499 Q N -0.465 119.333 119.800 -0.003 0.000 2.167 499 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 499 Q C 1.969 177.970 176.000 0.002 0.000 0.970 499 Q CA 1.108 56.911 55.803 0.001 0.000 0.855 499 Q CB -0.229 28.507 28.738 -0.004 0.000 0.911 499 Q HN 0.172 nan 8.270 nan 0.000 0.438 500 Q N 0.957 120.751 119.800 -0.009 0.000 2.172 500 Q HA 0.002 4.342 4.340 0.000 0.000 0.200 500 Q C 2.054 178.065 176.000 0.018 0.000 0.964 500 Q CA 1.112 56.907 55.803 -0.013 0.000 0.855 500 Q CB 0.008 28.715 28.738 -0.051 0.000 0.918 500 Q HN 0.491 nan 8.270 nan 0.000 0.444 501 R N 0.174 120.679 120.500 0.009 0.000 2.081 501 R HA -0.053 4.287 4.340 0.000 0.000 0.235 501 R C 2.253 178.579 176.300 0.043 0.000 1.131 501 R CA 1.078 57.183 56.100 0.009 0.000 0.960 501 R CB -0.169 30.113 30.300 -0.030 0.000 0.856 501 R HN 0.140 nan 8.270 nan 0.000 0.436 502 R N 0.287 120.811 120.500 0.041 0.000 2.189 502 R HA -0.000 4.340 4.340 0.000 0.000 0.223 502 R C 2.035 178.402 176.300 0.113 0.000 1.092 502 R CA 0.916 57.055 56.100 0.066 0.000 0.989 502 R CB -0.130 30.197 30.300 0.045 0.000 0.876 502 R HN 0.197 nan 8.270 nan 0.000 0.457 503 A N 0.665 123.551 122.820 0.109 0.000 2.172 503 A HA -0.026 4.294 4.320 0.000 0.000 0.216 503 A C 1.620 179.382 177.584 0.298 0.000 1.154 503 A CA 0.810 52.929 52.037 0.136 0.000 0.701 503 A CB -0.112 18.933 19.000 0.075 0.000 0.789 503 A HN 0.200 nan 8.150 nan 0.000 0.465 504 L N -0.310 121.108 121.223 0.325 0.000 2.700 504 L HA 0.351 4.691 4.340 0.000 0.000 0.234 504 L C -0.449 176.635 176.870 0.357 0.000 1.156 504 L CA -0.067 55.047 54.840 0.457 0.000 0.946 504 L CB 0.069 42.380 42.059 0.420 0.000 1.216 504 L HN 0.236 nan 8.230 nan 0.000 0.493 505 I N 0.869 121.618 120.570 0.298 0.000 2.330 505 I HA 0.333 4.503 4.170 0.000 0.000 0.289 505 I C 0.624 176.841 176.117 0.167 0.000 1.001 505 I CA -0.435 60.981 61.300 0.194 0.000 1.193 505 I CB 1.589 39.689 38.000 0.167 0.000 1.345 505 I HN -0.016 nan 8.210 nan 0.000 0.461 506 A N 7.835 130.633 122.820 -0.036 0.000 2.450 506 A HA 0.481 4.801 4.320 0.000 0.000 0.255 506 A C -0.274 177.466 177.584 0.260 0.000 1.096 506 A CA -0.231 51.804 52.037 -0.003 0.000 0.778 506 A CB 0.216 18.959 19.000 -0.430 0.000 1.031 506 A HN 0.550 nan 8.150 nan 0.000 0.494 507 L N 2.011 123.404 121.223 0.285 0.000 2.307 507 L HA 0.336 4.676 4.340 0.000 0.000 0.282 507 L C 0.876 177.892 176.870 0.243 0.000 1.051 507 L CA -0.120 54.879 54.840 0.265 0.000 0.804 507 L CB 0.857 43.006 42.059 0.149 0.000 1.197 507 L HN 0.940 nan 8.230 nan 0.000 0.431 508 E N 2.042 122.318 120.200 0.127 0.000 2.480 508 E HA -0.099 4.251 4.350 0.000 0.000 0.258 508 E C -0.741 175.835 176.600 -0.039 0.000 0.984 508 E CA 0.022 56.321 56.400 -0.169 0.000 0.930 508 E CB 0.580 30.239 29.700 -0.069 0.000 0.936 508 E HN 0.456 nan 8.360 nan 0.000 0.466 509 D N 4.919 125.328 120.400 0.016 0.000 2.590 509 D HA 0.091 4.731 4.640 0.000 0.000 0.280 509 D C 0.731 176.990 176.300 -0.069 0.000 1.197 509 D CA -0.240 53.789 54.000 0.047 0.000 0.967 509 D CB 0.321 41.234 40.800 0.189 0.000 0.987 509 D HN 0.526 nan 8.370 nan 0.000 0.508 510 K N 0.093 120.225 120.400 -0.447 0.000 2.074 510 K HA -0.145 4.176 4.320 0.000 0.000 0.209 510 K C 1.492 177.702 176.600 -0.649 0.000 1.048 510 K CA 1.229 56.827 56.287 -1.149 0.000 0.926 510 K CB 0.232 32.249 32.500 -0.805 0.000 0.713 510 K HN 0.094 nan 8.250 nan 0.000 0.444 511 S N 0.947 116.482 115.700 -0.275 0.000 2.469 511 S HA -0.027 4.444 4.470 0.000 0.000 0.238 511 S C 0.974 175.552 174.600 -0.037 0.000 0.998 511 S CA 0.755 58.875 58.200 -0.133 0.000 0.957 511 S CB -0.106 63.050 63.200 -0.073 0.000 0.764 511 S HN 0.354 nan 8.310 nan 0.000 0.514 512 N N 0.541 119.257 118.700 0.027 0.000 2.251 512 N HA 0.189 4.929 4.740 0.000 0.000 0.217 512 N C -0.708 174.917 175.510 0.191 0.000 1.124 512 N CA 0.039 53.145 53.050 0.094 0.000 0.843 512 N CB 0.098 38.642 38.487 0.096 0.000 1.024 512 N HN 0.207 nan 8.380 nan 0.000 0.501 513 F N 1.233 121.141 119.950 -0.069 0.000 2.459 513 F HA 0.269 4.796 4.527 0.000 0.000 0.346 513 F C 1.182 176.950 175.800 -0.053 0.000 1.128 513 F CA -0.832 57.125 58.000 -0.072 0.000 1.268 513 F CB 0.487 39.449 39.000 -0.065 0.000 1.161 513 F HN -0.180 nan 8.300 nan 0.000 0.583 514 I N 3.857 124.486 120.570 0.098 0.000 2.312 514 I HA 0.134 4.304 4.170 0.000 0.000 0.290 514 I C 0.089 176.234 176.117 0.048 0.000 1.008 514 I CA -0.991 60.337 61.300 0.048 0.000 1.226 514 I CB 0.927 38.929 38.000 0.003 0.000 1.371 514 I HN 0.487 nan 8.210 nan 0.000 0.468 515 E N 6.842 127.074 120.200 0.054 0.000 2.568 515 E HA -0.080 4.270 4.350 0.000 0.000 0.262 515 E C 0.723 177.338 176.600 0.024 0.000 0.961 515 E CA 0.457 56.885 56.400 0.046 0.000 0.945 515 E CB 0.452 30.174 29.700 0.035 0.000 0.924 515 E HN 0.820 nan 8.360 nan 0.000 0.467 516 A N 2.205 125.038 122.820 0.021 0.000 2.798 516 A HA -0.290 4.031 4.320 0.000 0.000 0.282 516 A C 0.593 178.175 177.584 -0.002 0.000 1.464 516 A CA 1.931 53.973 52.037 0.009 0.000 0.844 516 A CB -1.719 17.287 19.000 0.009 0.000 1.006 516 A HN 0.807 nan 8.150 nan 0.000 0.577 517 D N -2.262 118.131 120.400 -0.011 0.000 2.845 517 D HA 0.335 4.975 4.640 0.000 0.000 0.155 517 D C 0.245 176.512 176.300 -0.055 0.000 1.490 517 D CA 1.163 55.149 54.000 -0.024 0.000 1.548 517 D CB 0.227 41.018 40.800 -0.014 0.000 1.523 517 D HN 0.476 nan 8.370 nan 0.000 0.233 518 S N -0.247 115.404 115.700 -0.082 0.000 2.569 518 S HA 0.641 5.111 4.470 0.000 0.000 0.280 518 S C -0.521 173.897 174.600 -0.304 0.000 1.111 518 S CA -0.760 57.349 58.200 -0.151 0.000 0.887 518 S CB 2.759 65.891 63.200 -0.112 0.000 1.095 518 S HN 0.144 nan 8.310 nan 0.000 0.476 519 R N -0.063 120.143 120.500 -0.491 0.000 2.549 519 R HA 0.716 5.056 4.340 0.000 0.000 0.259 519 R C -0.724 175.191 176.300 -0.640 0.000 1.095 519 R CA -0.532 54.886 56.100 -1.138 0.000 1.148 519 R CB 1.064 30.686 30.300 -1.130 0.000 1.181 519 R HN 0.618 nan 8.270 nan 0.000 0.571 520 C N 1.125 120.060 119.300 -0.607 0.000 2.698 520 C HA 0.598 5.058 4.460 0.000 0.000 0.309 520 C C -1.617 173.317 174.990 -0.093 0.000 1.186 520 C CA -0.638 58.298 59.018 -0.137 0.000 1.474 520 C CB 0.603 28.324 27.740 -0.032 0.000 2.020 520 C HN 0.727 nan 8.230 nan 0.000 0.474 521 Y N 2.778 123.124 120.300 0.077 0.000 2.409 521 Y HA 0.671 5.221 4.550 -0.000 0.000 0.343 521 Y C 0.164 176.158 175.900 0.157 0.000 0.973 521 Y CA -0.484 57.699 58.100 0.139 0.000 1.064 521 Y CB 1.219 39.757 38.460 0.130 0.000 1.207 521 Y HN 0.658 nan 8.280 nan 0.000 0.452 522 R N 2.952 123.620 120.500 0.281 0.000 2.294 522 R HA 0.581 4.921 4.340 0.000 0.000 0.319 522 R C -2.266 174.112 176.300 0.130 0.000 0.984 522 R CA -0.719 55.478 56.100 0.161 0.000 0.861 522 R CB 0.358 30.708 30.300 0.083 0.000 1.104 522 R HN 0.541 nan 8.270 nan 0.000 0.451 523 F N 3.770 123.617 119.950 -0.172 0.000 2.653 523 F HA 0.399 4.925 4.527 -0.001 0.000 0.327 523 F C -1.542 174.187 175.800 -0.118 0.000 1.195 523 F CA -0.995 56.866 58.000 -0.233 0.000 0.993 523 F CB 1.555 40.206 39.000 -0.580 0.000 1.259 523 F HN 0.568 nan 8.300 nan 0.000 0.478 524 D N 6.375 126.374 120.400 -0.669 0.000 2.163 524 D HA 0.543 5.183 4.640 0.000 0.000 0.248 524 D C -0.313 175.506 176.300 -0.801 0.000 1.035 524 D CA 0.104 53.803 54.000 -0.502 0.000 0.872 524 D CB 2.371 43.047 40.800 -0.207 0.000 1.183 524 D HN 0.435 nan 8.370 nan 0.000 0.445 525 I N 0.798 121.087 120.570 -0.470 0.000 2.474 525 I HA 0.271 4.441 4.170 0.000 0.000 0.294 525 I C -0.126 175.907 176.117 -0.140 0.000 1.005 525 I CA -0.518 60.568 61.300 -0.357 0.000 1.113 525 I CB 2.095 39.906 38.000 -0.315 0.000 1.289 525 I HN 0.037 nan 8.210 nan 0.000 0.436 526 T N 6.637 121.144 114.554 -0.079 0.000 2.786 526 T HA 0.602 4.952 4.350 0.000 0.000 0.283 526 T C -0.200 174.502 174.700 0.004 0.000 0.992 526 T CA -0.467 61.610 62.100 -0.037 0.000 0.954 526 T CB 1.070 69.907 68.868 -0.051 0.000 0.934 526 T HN 0.257 nan 8.240 nan 0.000 0.440 527 L N 2.117 123.347 121.223 0.013 0.000 2.331 527 L HA 0.611 4.951 4.340 0.000 0.000 0.268 527 L C 0.803 177.692 176.870 0.032 0.000 1.015 527 L CA -1.420 53.439 54.840 0.031 0.000 0.807 527 L CB 1.099 43.181 42.059 0.039 0.000 1.293 527 L HN 0.414 nan 8.230 nan 0.000 0.451 528 R N -0.179 120.356 120.500 0.057 0.000 2.694 528 R HA 0.367 4.707 4.340 0.000 0.000 0.268 528 R C 0.034 176.483 176.300 0.248 0.000 1.061 528 R CA 0.003 56.169 56.100 0.109 0.000 1.133 528 R CB 0.390 30.772 30.300 0.138 0.000 1.020 528 R HN 0.796 nan 8.270 nan 0.000 0.475 529 G N 0.993 109.891 108.800 0.162 0.000 2.511 529 G HA2 0.460 4.420 3.960 0.000 0.000 0.318 529 G HA3 0.460 4.420 3.960 0.000 0.000 0.318 529 G C -0.807 174.203 174.900 0.184 0.000 1.210 529 G CA -0.860 44.366 45.100 0.210 0.000 0.969 529 G HN 0.403 nan 8.290 nan 0.000 0.484 530 R N 0.018 120.432 120.500 -0.143 0.000 2.457 530 R HA 0.447 4.787 4.340 0.000 0.000 0.284 530 R C -0.045 176.349 176.300 0.156 0.000 1.024 530 R CA -0.566 55.376 56.100 -0.263 0.000 1.025 530 R CB 1.634 31.603 30.300 -0.552 0.000 1.063 530 R HN 0.431 nan 8.270 nan 0.000 0.493 531 R N 0.581 121.169 120.500 0.146 0.000 2.536 531 R HA 0.435 4.775 4.340 0.000 0.000 0.279 531 R C -0.384 176.001 176.300 0.141 0.000 1.001 531 R CA -0.549 55.596 56.100 0.076 0.000 1.027 531 R CB 1.558 31.903 30.300 0.076 0.000 1.096 531 R HN 0.589 nan 8.270 nan 0.000 0.502 532 A N 1.226 124.046 122.820 -0.001 0.000 2.302 532 A HA 0.430 4.750 4.320 0.000 0.000 0.285 532 A C -0.384 177.060 177.584 -0.233 0.000 1.105 532 A CA -0.312 51.559 52.037 -0.276 0.000 0.816 532 A CB 0.938 19.647 19.000 -0.485 0.000 1.067 532 A HN 0.602 nan 8.150 nan 0.000 0.489 533 T N 1.295 115.593 114.554 -0.428 0.000 2.779 533 T HA 0.482 4.832 4.350 0.000 0.000 0.280 533 T C -0.529 173.828 174.700 -0.571 0.000 0.987 533 T CA 0.267 62.202 62.100 -0.275 0.000 0.966 533 T CB 0.409 69.188 68.868 -0.149 0.000 0.933 533 T HN 0.514 nan 8.240 nan 0.000 0.442 534 Y N 1.034 121.208 120.300 -0.211 0.000 2.453 534 Y HA 0.421 4.971 4.550 0.000 0.000 0.247 534 Y C 0.232 175.631 175.900 -0.835 0.000 1.124 534 Y CA -0.419 57.370 58.100 -0.518 0.000 1.243 534 Y CB 0.352 38.428 38.460 -0.639 0.000 1.213 534 Y HN 0.565 nan 8.280 nan 0.000 0.523 535 F N -0.651 119.336 119.950 0.061 0.000 3.255 535 F HA 0.389 4.916 4.527 -0.000 0.000 0.204 535 F C 0.331 176.134 175.800 0.004 0.000 1.613 535 F CA -1.344 56.677 58.000 0.034 0.000 0.925 535 F CB -0.498 38.527 39.000 0.041 0.000 1.893 535 F HN -0.479 nan 8.300 nan 0.000 0.306 536 E N 1.148 121.494 120.200 0.243 0.000 2.452 536 E HA 0.072 4.422 4.350 0.000 0.000 0.261 536 E C -0.760 175.887 176.600 0.078 0.000 0.987 536 E CA 0.239 56.709 56.400 0.117 0.000 0.926 536 E CB -0.070 29.688 29.700 0.097 0.000 0.934 536 E HN 0.322 nan 8.360 nan 0.000 0.452 537 N N 2.489 121.213 118.700 0.041 0.000 2.898 537 N HA 0.118 4.858 4.740 0.000 0.000 0.245 537 N C -0.899 174.631 175.510 0.033 0.000 1.185 537 N CA -0.214 52.850 53.050 0.024 0.000 0.879 537 N CB 0.515 38.999 38.487 -0.006 0.000 1.157 537 N HN 0.263 nan 8.380 nan 0.000 0.503 538 D N 1.941 122.367 120.400 0.044 0.000 2.349 538 D HA -0.057 4.583 4.640 0.000 0.000 0.224 538 D C 1.655 177.983 176.300 0.046 0.000 1.029 538 D CA 0.027 54.053 54.000 0.043 0.000 0.879 538 D CB 0.444 41.271 40.800 0.045 0.000 0.906 538 D HN 0.421 nan 8.370 nan 0.000 0.528 539 L N 0.402 121.656 121.223 0.051 0.000 2.129 539 L HA -0.110 4.231 4.340 0.000 0.000 0.212 539 L C 0.734 177.635 176.870 0.051 0.000 1.087 539 L CA 1.462 56.338 54.840 0.060 0.000 0.757 539 L CB -0.168 41.933 42.059 0.070 0.000 0.896 539 L HN -0.140 nan 8.230 nan 0.000 0.434 540 T N 0.000 114.579 114.554 0.041 0.000 3.816 540 T HA 0.000 4.350 4.350 0.000 0.000 0.228 540 T CA 0.000 62.120 62.100 0.034 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