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 1eoc_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 0.000 175.700 176.117 -0.695 0.000 1.063 303 I CA 0.000 60.938 61.300 -0.603 0.000 1.566 303 I CB 0.000 37.539 38.000 -0.768 0.000 1.214 304 I N 4.560 124.695 120.570 -0.725 0.000 2.354 304 I HA 0.274 4.444 4.170 0.001 0.000 0.286 304 I C -0.707 175.093 176.117 -0.528 0.000 1.007 304 I CA -0.297 60.697 61.300 -0.510 0.000 1.167 304 I CB 0.831 38.624 38.000 -0.345 0.000 1.320 304 I HN 0.424 nan 8.210 nan 0.000 0.458 305 W N 4.913 126.137 121.300 -0.126 0.000 2.190 305 W HA 0.471 5.131 4.660 0.000 0.000 0.330 305 W C 1.086 177.551 176.519 -0.090 0.000 1.299 305 W CA -0.108 57.167 57.345 -0.117 0.000 1.215 305 W CB 0.640 30.042 29.460 -0.096 0.000 1.147 305 W HN 0.528 nan 8.180 nan 0.000 0.563 306 G N 0.613 109.522 108.800 0.182 0.000 3.075 306 G HA2 0.651 4.611 3.960 0.001 0.000 0.156 306 G HA3 0.651 4.611 3.960 0.001 0.000 0.156 306 G C -0.804 174.160 174.900 0.107 0.000 1.403 306 G CA -0.419 44.746 45.100 0.108 0.000 1.033 306 G HN 0.688 nan 8.290 nan 0.000 0.589 307 A N -1.725 121.157 122.820 0.104 0.000 2.269 307 A HA 0.683 5.004 4.320 0.001 0.000 0.319 307 A C -1.057 176.586 177.584 0.097 0.000 1.110 307 A CA -0.554 51.561 52.037 0.129 0.000 0.847 307 A CB 0.334 19.427 19.000 0.154 0.000 1.161 307 A HN 0.438 nan 8.150 nan 0.000 0.497 308 Y N 0.334 120.711 120.300 0.129 0.000 2.397 308 Y HA 0.362 4.913 4.550 0.000 0.000 0.335 308 Y C 1.244 177.234 175.900 0.150 0.000 1.213 308 Y CA 0.875 59.058 58.100 0.138 0.000 1.391 308 Y CB 0.635 39.149 38.460 0.090 0.000 1.293 308 Y HN 0.815 nan 8.280 nan 0.000 0.557 309 A N 3.130 126.137 122.820 0.312 0.000 2.466 309 A HA 0.061 4.381 4.320 0.001 0.000 0.238 309 A C 0.193 177.892 177.584 0.191 0.000 1.074 309 A CA -0.563 51.625 52.037 0.250 0.000 0.774 309 A CB -0.031 19.119 19.000 0.251 0.000 1.015 309 A HN 0.797 nan 8.150 nan 0.000 0.498 310 Q N 0.888 120.776 119.800 0.147 0.000 2.315 310 Q HA 0.065 4.405 4.340 0.001 0.000 0.289 310 Q C 0.387 176.443 176.000 0.093 0.000 1.044 310 Q CA -0.032 55.837 55.803 0.110 0.000 0.920 310 Q CB 0.370 29.164 28.738 0.093 0.000 1.214 310 Q HN 0.684 nan 8.270 nan 0.000 0.392 311 R N 3.946 124.491 120.500 0.075 0.000 2.489 311 R HA -0.020 4.321 4.340 0.001 0.000 0.287 311 R C -0.496 175.860 176.300 0.094 0.000 1.053 311 R CA 0.178 56.324 56.100 0.076 0.000 1.036 311 R CB 0.300 30.613 30.300 0.021 0.000 0.966 311 R HN 0.770 nan 8.270 nan 0.000 0.432 312 N N 3.002 121.774 118.700 0.119 0.000 2.482 312 N HA -0.040 4.701 4.740 0.001 0.000 0.242 312 N C 0.893 176.496 175.510 0.154 0.000 1.100 312 N CA -0.214 52.897 53.050 0.102 0.000 0.946 312 N CB 0.804 39.328 38.487 0.060 0.000 1.227 312 N HN 0.774 nan 8.380 nan 0.000 0.508 313 T N 0.498 115.127 114.554 0.125 0.000 2.869 313 T HA -0.191 4.159 4.350 0.001 0.000 0.270 313 T C 1.017 175.788 174.700 0.119 0.000 1.082 313 T CA 1.199 63.377 62.100 0.130 0.000 1.123 313 T CB -0.147 68.767 68.868 0.076 0.000 0.856 313 T HN 0.572 nan 8.240 nan 0.000 0.499 314 E N 0.916 121.164 120.200 0.079 0.000 2.427 314 E HA -0.036 4.314 4.350 0.001 0.000 0.196 314 E C 1.038 177.651 176.600 0.021 0.000 1.028 314 E CA 0.663 57.092 56.400 0.049 0.000 0.864 314 E CB 0.044 29.765 29.700 0.035 0.000 0.813 314 E HN 0.578 nan 8.360 nan 0.000 0.514 315 D N -0.286 120.113 120.400 -0.003 0.000 2.340 315 D HA 0.062 4.702 4.640 0.001 0.000 0.217 315 D C 0.187 176.311 176.300 -0.293 0.000 1.081 315 D CA 0.414 54.335 54.000 -0.132 0.000 0.842 315 D CB 0.321 41.013 40.800 -0.181 0.000 0.934 315 D HN 0.178 nan 8.370 nan 0.000 0.511 316 H N -0.189 118.891 119.070 0.017 0.000 2.834 316 H HA 0.315 4.872 4.556 0.002 0.000 0.369 316 H C -2.269 173.070 175.328 0.018 0.000 1.174 316 H CA -1.592 54.465 56.048 0.015 0.000 1.165 316 H CB 2.221 31.989 29.762 0.009 0.000 1.820 316 H HN -0.148 nan 8.280 nan 0.000 0.558 317 P HA 0.103 nan 4.420 nan 0.000 0.274 317 P C -2.447 174.913 177.300 0.101 0.000 1.231 317 P CA -1.089 62.069 63.100 0.097 0.000 0.790 317 P CB 0.523 32.268 31.700 0.075 0.000 0.951 318 P HA 0.120 nan 4.420 nan 0.000 0.275 318 P C 0.453 177.813 177.300 0.099 0.000 1.266 318 P CA -0.279 62.877 63.100 0.093 0.000 0.793 318 P CB 0.577 32.337 31.700 0.101 0.000 1.074 319 A N -0.080 122.805 122.820 0.108 0.000 1.930 319 A HA -0.086 4.235 4.320 0.001 0.000 0.215 319 A C 0.900 178.579 177.584 0.159 0.000 1.176 319 A CA 0.953 53.057 52.037 0.112 0.000 0.632 319 A CB -1.098 17.957 19.000 0.092 0.000 0.819 319 A HN 0.610 nan 8.150 nan 0.000 0.445 320 Y N 0.475 120.799 120.300 0.040 0.000 2.367 320 Y HA 0.500 5.051 4.550 0.001 0.000 0.342 320 Y C -0.101 175.832 175.900 0.055 0.000 0.979 320 Y CA -1.110 57.011 58.100 0.036 0.000 1.161 320 Y CB 0.575 39.048 38.460 0.022 0.000 1.155 320 Y HN 0.212 nan 8.280 nan 0.000 0.503 321 A N 9.423 132.009 122.820 -0.389 0.000 2.855 321 A HA 0.374 4.695 4.320 0.001 0.000 0.313 321 A C -2.075 175.298 177.584 -0.352 0.000 1.173 321 A CA -1.310 50.556 52.037 -0.284 0.000 0.753 321 A CB 0.503 19.498 19.000 -0.008 0.000 1.200 321 A HN 0.611 nan 8.150 nan 0.000 0.442 322 P HA -0.241 nan 4.420 nan 0.000 0.218 322 P C 1.597 178.822 177.300 -0.125 0.000 1.150 322 P CA 2.253 65.150 63.100 -0.339 0.000 0.841 322 P CB 0.098 31.650 31.700 -0.247 0.000 0.784 323 G N -1.752 107.011 108.800 -0.063 0.000 2.443 323 G HA2 -0.224 3.736 3.960 0.001 0.000 0.219 323 G HA3 -0.224 3.736 3.960 0.001 0.000 0.219 323 G C 0.343 175.309 174.900 0.109 0.000 1.131 323 G CA 0.152 45.260 45.100 0.013 0.000 0.775 323 G HN 0.291 nan 8.290 nan 0.000 0.547 324 Y N 1.974 122.256 120.300 -0.031 0.000 2.804 324 Y HA 0.435 4.985 4.550 0.001 0.000 0.330 324 Y C 1.449 177.355 175.900 0.010 0.000 1.092 324 Y CA -1.859 56.270 58.100 0.049 0.000 1.315 324 Y CB 0.050 38.550 38.460 0.066 0.000 1.188 324 Y HN 0.022 nan 8.280 nan 0.000 0.512 325 K N 0.915 121.302 120.400 -0.023 0.000 2.077 325 K HA -0.239 4.081 4.320 0.001 0.000 0.213 325 K C 1.803 178.268 176.600 -0.225 0.000 1.051 325 K CA 2.535 58.749 56.287 -0.121 0.000 0.929 325 K CB -0.245 32.212 32.500 -0.071 0.000 0.715 325 K HN 0.731 nan 8.250 nan 0.000 0.451 326 T N -0.951 113.382 114.554 -0.369 0.000 3.025 326 T HA -0.109 4.242 4.350 0.001 0.000 0.270 326 T C 1.893 176.376 174.700 -0.362 0.000 1.126 326 T CA 1.382 63.279 62.100 -0.339 0.000 1.105 326 T CB -0.320 68.365 68.868 -0.304 0.000 0.884 326 T HN 0.257 nan 8.240 nan 0.000 0.522 327 S N 0.618 116.023 115.700 -0.490 0.000 2.522 327 S HA 0.040 4.511 4.470 0.001 0.000 0.227 327 S C 1.873 176.442 174.600 -0.052 0.000 0.986 327 S CA 0.334 58.389 58.200 -0.241 0.000 0.929 327 S CB -0.684 62.415 63.200 -0.168 0.000 0.769 327 S HN 0.380 nan 8.310 nan 0.000 0.529 328 V N 1.741 121.624 119.914 -0.051 0.000 2.343 328 V HA -0.034 4.087 4.120 0.001 0.000 0.247 328 V C 2.216 178.372 176.094 0.104 0.000 1.051 328 V CA 1.694 64.062 62.300 0.113 0.000 1.036 328 V CB -0.635 31.231 31.823 0.073 0.000 0.654 328 V HN 0.536 nan 8.190 nan 0.000 0.451 329 L N -0.906 120.331 121.223 0.024 0.000 2.607 329 L HA 0.222 4.563 4.340 0.001 0.000 0.228 329 L C 1.488 178.361 176.870 0.004 0.000 1.123 329 L CA 0.304 55.152 54.840 0.013 0.000 0.890 329 L CB 0.015 42.071 42.059 -0.005 0.000 1.103 329 L HN 0.174 nan 8.230 nan 0.000 0.468 330 R N -0.042 120.458 120.500 -0.001 0.000 2.700 330 R HA 0.193 4.534 4.340 0.001 0.000 0.377 330 R C -0.217 176.095 176.300 0.019 0.000 1.130 330 R CA -0.095 56.003 56.100 -0.004 0.000 1.055 330 R CB 0.744 31.026 30.300 -0.029 0.000 1.387 330 R HN 0.115 nan 8.270 nan 0.000 0.580 331 S N 0.376 116.104 115.700 0.047 0.000 2.532 331 S HA 0.541 5.011 4.470 0.001 0.000 0.299 331 S C -2.269 172.356 174.600 0.041 0.000 1.105 331 S CA -1.491 56.750 58.200 0.069 0.000 1.018 331 S CB 2.092 65.384 63.200 0.153 0.000 1.021 331 S HN -0.018 nan 8.310 nan 0.000 0.483 332 P HA 0.222 nan 4.420 nan 0.000 0.269 332 P C 0.055 177.347 177.300 -0.013 0.000 1.209 332 P CA -0.428 62.675 63.100 0.005 0.000 0.776 332 P CB 0.882 32.586 31.700 0.007 0.000 0.876 333 K N 0.808 121.188 120.400 -0.033 0.000 2.314 333 K HA 0.088 4.408 4.320 0.001 0.000 0.198 333 K C 0.696 177.270 176.600 -0.043 0.000 1.045 333 K CA 0.544 56.793 56.287 -0.063 0.000 0.988 333 K CB -0.108 32.348 32.500 -0.073 0.000 0.783 333 K HN 0.184 nan 8.250 nan 0.000 0.484 334 N N 1.250 119.936 118.700 -0.024 0.000 2.513 334 N HA 0.247 4.988 4.740 0.001 0.000 0.274 334 N C -0.616 174.890 175.510 -0.006 0.000 1.189 334 N CA 0.109 53.151 53.050 -0.014 0.000 0.975 334 N CB 1.364 39.846 38.487 -0.008 0.000 1.157 334 N HN 0.360 nan 8.380 nan 0.000 0.465 335 A N 1.699 124.518 122.820 -0.002 0.000 2.386 335 A HA 0.292 4.613 4.320 0.001 0.000 0.248 335 A C 0.508 178.097 177.584 0.009 0.000 1.082 335 A CA -0.357 51.684 52.037 0.006 0.000 0.789 335 A CB 0.092 19.097 19.000 0.008 0.000 1.025 335 A HN 0.636 nan 8.150 nan 0.000 0.490 336 L N 1.497 122.726 121.223 0.011 0.000 2.426 336 L HA 0.172 4.512 4.340 0.001 0.000 0.271 336 L C -0.080 176.798 176.870 0.014 0.000 1.169 336 L CA 0.138 54.984 54.840 0.010 0.000 0.836 336 L CB 0.365 42.428 42.059 0.007 0.000 1.112 336 L HN 0.531 nan 8.230 nan 0.000 0.465 337 I N 2.291 122.870 120.570 0.015 0.000 2.301 337 I HA 0.087 4.257 4.170 0.001 0.000 0.292 337 I C 0.337 176.468 176.117 0.023 0.000 1.046 337 I CA 0.079 61.390 61.300 0.018 0.000 1.282 337 I CB 1.100 39.111 38.000 0.018 0.000 1.409 337 I HN 0.599 nan 8.210 nan 0.000 0.484 338 S N 7.543 123.259 115.700 0.025 0.000 2.565 338 S HA 0.542 5.013 4.470 0.001 0.000 0.276 338 S C -0.096 174.526 174.600 0.036 0.000 1.326 338 S CA -0.427 57.792 58.200 0.031 0.000 1.045 338 S CB 0.730 63.950 63.200 0.034 0.000 0.918 338 S HN 0.523 nan 8.310 nan 0.000 0.505 339 I N -0.742 119.854 120.570 0.043 0.000 2.934 339 I HA 0.891 5.061 4.170 0.001 0.000 0.306 339 I C -0.309 175.844 176.117 0.058 0.000 1.110 339 I CA -1.592 59.736 61.300 0.047 0.000 1.019 339 I CB 1.797 39.826 38.000 0.048 0.000 1.227 339 I HN 0.559 nan 8.210 nan 0.000 0.434 340 A N 3.166 126.021 122.820 0.059 0.000 2.388 340 A HA 0.365 4.686 4.320 0.001 0.000 0.257 340 A C 0.021 177.652 177.584 0.078 0.000 1.095 340 A CA -0.315 51.764 52.037 0.069 0.000 0.791 340 A CB 0.122 19.159 19.000 0.061 0.000 1.029 340 A HN 0.839 nan 8.150 nan 0.000 0.489 341 E N 0.456 120.714 120.200 0.097 0.000 2.383 341 E HA 0.384 4.734 4.350 0.001 0.000 0.264 341 E C 0.510 177.171 176.600 0.100 0.000 1.050 341 E CA 0.322 56.789 56.400 0.112 0.000 0.896 341 E CB 0.844 30.638 29.700 0.155 0.000 0.982 341 E HN 0.810 nan 8.360 nan 0.000 0.424 342 T N -1.426 113.187 114.554 0.098 0.000 2.773 342 T HA 0.307 4.657 4.350 0.001 0.000 0.278 342 T C 1.138 175.892 174.700 0.091 0.000 1.011 342 T CA -0.848 61.301 62.100 0.081 0.000 1.014 342 T CB 0.345 69.249 68.868 0.061 0.000 1.293 342 T HN 0.371 nan 8.240 nan 0.000 0.554 343 L N 0.586 121.852 121.223 0.072 0.000 2.187 343 L HA -0.106 4.234 4.340 0.001 0.000 0.213 343 L C 2.971 179.879 176.870 0.063 0.000 1.100 343 L CA 1.311 56.193 54.840 0.071 0.000 0.765 343 L CB -0.763 41.325 42.059 0.048 0.000 0.904 343 L HN 0.727 nan 8.230 nan 0.000 0.437 344 S N -0.235 115.493 115.700 0.047 0.000 2.382 344 S HA -0.183 4.287 4.470 0.001 0.000 0.228 344 S C 1.786 176.430 174.600 0.073 0.000 1.027 344 S CA 1.399 59.611 58.200 0.021 0.000 0.991 344 S CB -0.119 63.087 63.200 0.010 0.000 0.823 344 S HN 0.433 nan 8.310 nan 0.000 0.469 345 E N 0.661 120.937 120.200 0.127 0.000 2.230 345 E HA -0.006 4.344 4.350 0.001 0.000 0.192 345 E C 1.908 178.621 176.600 0.188 0.000 0.987 345 E CA 0.582 57.092 56.400 0.183 0.000 0.841 345 E CB -0.134 29.659 29.700 0.155 0.000 0.783 345 E HN 0.542 nan 8.360 nan 0.000 0.481 346 V N -1.582 118.455 119.914 0.205 0.000 3.647 346 V HA 0.198 4.319 4.120 0.001 0.000 0.279 346 V C 0.740 176.968 176.094 0.224 0.000 1.314 346 V CA 0.431 62.910 62.300 0.298 0.000 1.125 346 V CB -0.782 31.225 31.823 0.306 0.000 0.907 346 V HN 0.123 nan 8.190 nan 0.000 0.434 347 T N -1.338 113.301 114.554 0.143 0.000 2.944 347 T HA 0.894 5.245 4.350 0.001 0.000 0.284 347 T C -0.284 174.458 174.700 0.070 0.000 1.010 347 T CA 0.001 62.151 62.100 0.084 0.000 1.025 347 T CB 2.033 70.922 68.868 0.035 0.000 1.079 347 T HN 1.315 nan 8.240 nan 0.000 0.516 348 A N 1.532 124.350 122.820 -0.003 0.000 2.608 348 A HA 0.795 5.116 4.320 0.001 0.000 0.292 348 A C -2.903 174.574 177.584 -0.178 0.000 1.066 348 A CA -1.475 50.560 52.037 -0.003 0.000 0.676 348 A CB 0.365 19.423 19.000 0.097 0.000 1.277 348 A HN 0.804 nan 8.150 nan 0.000 0.413 349 P HA 0.343 nan 4.420 nan 0.000 0.272 349 P C -1.120 175.898 177.300 -0.469 0.000 1.240 349 P CA 0.139 63.052 63.100 -0.311 0.000 0.791 349 P CB 0.401 31.908 31.700 -0.323 0.000 0.978 350 H N 0.309 119.171 119.070 -0.346 0.000 2.495 350 H HA 0.414 4.971 4.556 0.001 0.000 0.348 350 H C -0.682 174.372 175.328 -0.456 0.000 1.113 350 H CA -0.189 55.724 56.048 -0.225 0.000 1.195 350 H CB 0.940 30.638 29.762 -0.108 0.000 1.521 350 H HN 0.287 nan 8.280 nan 0.000 0.509 351 F N 1.073 121.103 119.950 0.133 0.000 2.482 351 F HA 0.205 4.732 4.527 0.001 0.000 0.331 351 F C 0.612 176.376 175.800 -0.060 0.000 1.115 351 F CA -0.845 57.189 58.000 0.057 0.000 0.955 351 F CB 1.693 40.760 39.000 0.111 0.000 1.136 351 F HN 0.327 nan 8.300 nan 0.000 0.452 352 S N 1.261 116.979 115.700 0.029 0.000 2.537 352 S HA 0.569 5.039 4.470 0.001 0.000 0.275 352 S C 0.833 175.243 174.600 -0.317 0.000 1.272 352 S CA -0.367 57.777 58.200 -0.093 0.000 1.050 352 S CB 1.645 64.813 63.200 -0.054 0.000 0.961 352 S HN 0.838 nan 8.310 nan 0.000 0.496 353 A N 2.033 124.641 122.820 -0.353 0.000 2.125 353 A HA -0.070 4.251 4.320 0.001 0.000 0.219 353 A C 1.676 179.085 177.584 -0.291 0.000 1.156 353 A CA 1.182 52.904 52.037 -0.526 0.000 0.671 353 A CB -0.678 18.174 19.000 -0.245 0.000 0.794 353 A HN 0.903 nan 8.150 nan 0.000 0.459 354 D N 0.336 120.650 120.400 -0.144 0.000 2.182 354 D HA -0.154 4.487 4.640 0.001 0.000 0.201 354 D C 1.575 177.892 176.300 0.028 0.000 0.986 354 D CA 1.364 55.343 54.000 -0.035 0.000 0.847 354 D CB -0.164 40.626 40.800 -0.016 0.000 0.942 354 D HN 0.551 nan 8.370 nan 0.000 0.467 355 K N -0.248 120.177 120.400 0.042 0.000 2.432 355 K HA -0.001 4.320 4.320 0.001 0.000 0.196 355 K C 0.341 177.187 176.600 0.410 0.000 1.038 355 K CA 0.105 56.512 56.287 0.200 0.000 0.986 355 K CB 0.184 32.834 32.500 0.251 0.000 0.782 355 K HN 0.008 nan 8.250 nan 0.000 0.485 356 F N 1.432 121.411 119.950 0.049 0.000 2.412 356 F HA 0.277 4.804 4.527 0.001 0.000 0.348 356 F C 1.399 177.220 175.800 0.034 0.000 1.102 356 F CA -1.739 56.283 58.000 0.037 0.000 1.196 356 F CB 0.187 39.210 39.000 0.039 0.000 1.144 356 F HN -0.069 nan 8.300 nan 0.000 0.541 357 G N 3.099 112.012 108.800 0.189 0.000 2.599 357 G HA2 0.337 4.297 3.960 0.001 0.000 0.264 357 G HA3 0.337 4.297 3.960 0.001 0.000 0.264 357 G C -1.578 173.390 174.900 0.114 0.000 1.200 357 G CA -1.026 44.142 45.100 0.114 0.000 0.896 357 G HN 0.445 nan 8.290 nan 0.000 0.536 358 P HA -0.027 nan 4.420 nan 0.000 0.220 358 P C 0.787 178.133 177.300 0.076 0.000 1.148 358 P CA 1.140 64.289 63.100 0.082 0.000 0.803 358 P CB 0.380 32.118 31.700 0.064 0.000 0.782 359 K N -0.655 119.782 120.400 0.061 0.000 2.440 359 K HA 0.087 4.407 4.320 0.001 0.000 0.206 359 K C 0.709 177.332 176.600 0.038 0.000 1.025 359 K CA -0.169 56.150 56.287 0.054 0.000 1.135 359 K CB 0.194 32.721 32.500 0.045 0.000 0.856 359 K HN -0.105 nan 8.250 nan 0.000 0.502 360 D N 1.792 122.208 120.400 0.027 0.000 2.218 360 D HA -0.157 4.484 4.640 0.001 0.000 0.204 360 D C 1.186 177.469 176.300 -0.029 0.000 0.976 360 D CA 1.124 55.102 54.000 -0.036 0.000 0.853 360 D CB 0.036 40.775 40.800 -0.102 0.000 0.939 360 D HN 0.325 nan 8.370 nan 0.000 0.481 361 N N 0.020 118.748 118.700 0.047 0.000 2.251 361 N HA -0.062 4.678 4.740 0.001 0.000 0.217 361 N C -0.714 174.897 175.510 0.168 0.000 1.124 361 N CA -0.007 53.105 53.050 0.103 0.000 0.843 361 N CB 0.452 39.040 38.487 0.167 0.000 1.024 361 N HN -0.119 nan 8.380 nan 0.000 0.501 362 D N 0.804 121.271 120.400 0.112 0.000 2.438 362 D HA 0.220 4.860 4.640 0.001 0.000 0.257 362 D C 0.567 176.923 176.300 0.094 0.000 1.148 362 D CA -0.567 53.509 54.000 0.126 0.000 0.902 362 D CB 0.870 41.728 40.800 0.098 0.000 1.062 362 D HN -0.110 nan 8.370 nan 0.000 0.518 363 L N 3.277 124.574 121.223 0.124 0.000 2.376 363 L HA 0.092 4.433 4.340 0.001 0.000 0.219 363 L C 2.164 179.090 176.870 0.093 0.000 1.133 363 L CA 0.778 55.639 54.840 0.035 0.000 0.816 363 L CB -0.299 41.805 42.059 0.075 0.000 0.933 363 L HN 0.548 nan 8.230 nan 0.000 0.449 364 I N -1.335 119.340 120.570 0.176 0.000 2.353 364 I HA -0.229 3.942 4.170 0.001 0.000 0.248 364 I C 1.855 178.055 176.117 0.139 0.000 1.119 364 I CA 1.289 62.708 61.300 0.198 0.000 1.417 364 I CB 0.008 38.098 38.000 0.149 0.000 1.078 364 I HN 0.214 nan 8.210 nan 0.000 0.421 365 L N 0.279 121.560 121.223 0.096 0.000 2.575 365 L HA 0.054 4.395 4.340 0.001 0.000 0.228 365 L C 1.819 178.723 176.870 0.055 0.000 1.075 365 L CA 0.130 55.012 54.840 0.071 0.000 0.867 365 L CB -0.431 41.663 42.059 0.059 0.000 1.097 365 L HN 0.288 nan 8.230 nan 0.000 0.485 366 N N -0.307 118.423 118.700 0.050 0.000 2.585 366 N HA -0.267 4.474 4.740 0.001 0.000 0.188 366 N C 1.013 176.584 175.510 0.102 0.000 1.102 366 N CA 1.314 54.392 53.050 0.047 0.000 0.920 366 N CB -0.222 38.276 38.487 0.018 0.000 0.963 366 N HN 0.406 nan 8.380 nan 0.000 0.447 367 Y N -0.469 119.787 120.300 -0.072 0.000 2.672 367 Y HA 0.532 5.082 4.550 0.001 0.000 0.252 367 Y C 0.142 176.028 175.900 -0.023 0.000 1.132 367 Y CA -0.823 57.235 58.100 -0.070 0.000 1.228 367 Y CB 0.253 38.631 38.460 -0.137 0.000 1.310 367 Y HN 0.180 nan 8.280 nan 0.000 0.549 368 A N 1.577 124.409 122.820 0.021 0.000 2.492 368 A HA 0.310 4.630 4.320 0.001 0.000 0.254 368 A C 0.620 178.157 177.584 -0.079 0.000 1.091 368 A CA -0.038 52.001 52.037 0.003 0.000 0.768 368 A CB 0.406 19.430 19.000 0.039 0.000 1.028 368 A HN 0.316 nan 8.150 nan 0.000 0.498 369 K N 1.381 121.725 120.400 -0.094 0.000 2.290 369 K HA 0.096 4.416 4.320 0.001 0.000 0.225 369 K C 0.227 176.796 176.600 -0.051 0.000 1.060 369 K CA 0.736 56.959 56.287 -0.107 0.000 0.903 369 K CB -0.164 32.250 32.500 -0.143 0.000 1.158 369 K HN 0.697 nan 8.250 nan 0.000 0.460 370 D N 0.385 120.765 120.400 -0.032 0.000 2.349 370 D HA 0.179 4.819 4.640 0.001 0.000 0.214 370 D C 0.794 177.094 176.300 -0.001 0.000 1.063 370 D CA 0.348 54.339 54.000 -0.015 0.000 0.847 370 D CB 1.181 41.974 40.800 -0.011 0.000 0.933 370 D HN 0.318 nan 8.370 nan 0.000 0.513 371 G N -0.169 108.636 108.800 0.007 0.000 2.490 371 G HA2 0.427 4.388 3.960 0.001 0.000 0.308 371 G HA3 0.427 4.388 3.960 0.001 0.000 0.308 371 G C -1.542 173.379 174.900 0.036 0.000 1.286 371 G CA -0.826 44.285 45.100 0.019 0.000 0.825 371 G HN 0.002 nan 8.290 nan 0.000 0.479 372 L N 1.125 122.372 121.223 0.041 0.000 2.379 372 L HA 0.440 4.780 4.340 0.001 0.000 0.269 372 L C -1.985 174.931 176.870 0.076 0.000 1.084 372 L CA -1.658 53.219 54.840 0.061 0.000 0.802 372 L CB 1.677 43.764 42.059 0.047 0.000 1.175 372 L HN 0.248 nan 8.230 nan 0.000 0.448 373 P HA 0.141 nan 4.420 nan 0.000 0.274 373 P C -0.778 176.544 177.300 0.036 0.000 1.231 373 P CA -0.352 62.823 63.100 0.125 0.000 0.790 373 P CB 0.476 32.334 31.700 0.263 0.000 0.951 374 I N 1.822 122.389 120.570 -0.005 0.000 2.441 374 I HA 0.552 4.722 4.170 0.001 0.000 0.287 374 I C 1.189 177.248 176.117 -0.096 0.000 1.049 374 I CA 0.746 62.023 61.300 -0.039 0.000 1.381 374 I CB -0.272 37.707 38.000 -0.035 0.000 1.409 374 I HN 0.635 nan 8.210 nan 0.000 0.523 375 G N 5.984 114.732 108.800 -0.086 0.000 2.368 375 G HA2 0.020 3.980 3.960 0.001 0.000 0.302 375 G HA3 0.020 3.980 3.960 0.001 0.000 0.302 375 G C -1.294 173.547 174.900 -0.098 0.000 1.329 375 G CA -0.936 44.090 45.100 -0.122 0.000 0.935 375 G HN 0.498 nan 8.290 nan 0.000 0.590 376 E N 0.850 120.979 120.200 -0.119 0.000 2.129 376 E HA 0.286 4.637 4.350 0.001 0.000 0.283 376 E C 0.296 176.847 176.600 -0.082 0.000 1.080 376 E CA -0.252 56.086 56.400 -0.103 0.000 0.867 376 E CB 0.694 30.319 29.700 -0.124 0.000 1.056 376 E HN 0.346 nan 8.360 nan 0.000 0.404 377 R N 2.103 122.567 120.500 -0.061 0.000 2.399 377 R HA 0.084 4.424 4.340 0.001 0.000 0.324 377 R C -0.082 176.189 176.300 -0.048 0.000 1.030 377 R CA -0.102 55.977 56.100 -0.035 0.000 0.984 377 R CB -0.044 30.237 30.300 -0.031 0.000 0.961 377 R HN 0.286 nan 8.270 nan 0.000 0.433 378 V N 1.221 121.132 119.914 -0.005 0.000 2.789 378 V HA 0.614 4.734 4.120 0.001 0.000 0.311 378 V C -0.210 175.894 176.094 0.016 0.000 1.073 378 V CA -1.091 61.221 62.300 0.020 0.000 0.921 378 V CB 2.108 34.005 31.823 0.123 0.000 1.009 378 V HN 0.536 nan 8.190 nan 0.000 0.426 379 I N 3.497 124.054 120.570 -0.022 0.000 2.412 379 I HA 0.667 4.838 4.170 0.001 0.000 0.296 379 I C -0.701 175.333 176.117 -0.139 0.000 0.987 379 I CA -0.962 60.269 61.300 -0.114 0.000 1.180 379 I CB 2.095 40.005 38.000 -0.150 0.000 1.340 379 I HN 0.476 nan 8.210 nan 0.000 0.455 380 V N 5.781 125.477 119.914 -0.364 0.000 2.540 380 V HA 0.518 4.639 4.120 0.001 0.000 0.302 380 V C -0.621 175.263 176.094 -0.350 0.000 1.035 380 V CA -0.520 61.575 62.300 -0.342 0.000 0.873 380 V CB 1.657 33.145 31.823 -0.559 0.000 0.992 380 V HN 0.943 nan 8.190 nan 0.000 0.428 381 H N 1.776 120.580 119.070 -0.444 0.000 2.966 381 H HA 0.967 5.524 4.556 0.001 0.000 0.330 381 H C -0.249 174.533 175.328 -0.910 0.000 1.292 381 H CA -0.500 55.039 56.048 -0.849 0.000 1.127 381 H CB 2.416 31.851 29.762 -0.545 0.000 1.863 381 H HN 1.003 nan 8.280 nan 0.000 0.543 382 G N -0.411 107.522 108.800 -1.446 0.000 2.323 382 G HA2 0.296 4.257 3.960 0.001 0.000 0.291 382 G HA3 0.296 4.257 3.960 0.001 0.000 0.291 382 G C -2.438 172.028 174.900 -0.723 0.000 1.278 382 G CA -1.040 43.563 45.100 -0.828 0.000 0.860 382 G HN 0.497 nan 8.290 nan 0.000 0.504 383 Y N -1.243 118.993 120.300 -0.108 0.000 2.485 383 Y HA 0.657 5.208 4.550 0.001 0.000 0.345 383 Y C 0.149 176.078 175.900 0.048 0.000 0.998 383 Y CA -0.918 57.206 58.100 0.041 0.000 1.059 383 Y CB 2.659 41.133 38.460 0.023 0.000 1.234 383 Y HN 0.349 nan 8.280 nan 0.000 0.461 384 V N 3.961 124.013 119.914 0.230 0.000 2.384 384 V HA 0.633 4.753 4.120 0.001 0.000 0.287 384 V C -0.361 175.802 176.094 0.115 0.000 1.020 384 V CA -0.955 61.413 62.300 0.113 0.000 0.850 384 V CB 1.266 33.140 31.823 0.085 0.000 0.987 384 V HN 0.745 nan 8.190 nan 0.000 0.436 385 R N 2.152 122.691 120.500 0.064 0.000 2.867 385 R HA 0.630 4.970 4.340 0.001 0.000 0.268 385 R C -1.337 174.986 176.300 0.039 0.000 1.014 385 R CA -1.030 55.105 56.100 0.058 0.000 0.946 385 R CB 1.784 32.106 30.300 0.037 0.000 1.208 385 R HN 0.813 nan 8.270 nan 0.000 0.477 386 D N -0.577 119.851 120.400 0.048 0.000 2.388 386 D HA -0.041 4.600 4.640 0.001 0.000 0.254 386 D C 0.754 177.031 176.300 -0.039 0.000 1.111 386 D CA -0.689 53.333 54.000 0.037 0.000 0.993 386 D CB 0.589 41.443 40.800 0.089 0.000 1.118 386 D HN 0.609 nan 8.370 nan 0.000 0.502 387 Q N -0.606 119.094 119.800 -0.167 0.000 2.368 387 Q HA -0.154 4.187 4.340 0.001 0.000 0.210 387 Q C 0.402 176.153 176.000 -0.415 0.000 0.982 387 Q CA 1.195 56.796 55.803 -0.336 0.000 0.884 387 Q CB -0.499 27.949 28.738 -0.482 0.000 0.933 387 Q HN 0.466 nan 8.270 nan 0.000 0.460 388 F N 0.190 120.168 119.950 0.047 0.000 2.660 388 F HA 0.403 4.930 4.527 0.001 0.000 0.302 388 F C 1.545 177.369 175.800 0.039 0.000 1.103 388 F CA 0.211 58.241 58.000 0.049 0.000 1.340 388 F CB 0.662 39.703 39.000 0.069 0.000 1.048 388 F HN 0.261 nan 8.300 nan 0.000 0.551 389 G N 0.495 109.365 108.800 0.117 0.000 2.176 389 G HA2 -0.305 3.656 3.960 0.001 0.000 0.253 389 G HA3 -0.305 3.656 3.960 0.001 0.000 0.253 389 G C 0.575 175.526 174.900 0.085 0.000 0.979 389 G CA -0.412 44.734 45.100 0.078 0.000 0.641 389 G HN 0.354 nan 8.290 nan 0.000 0.530 390 R N 1.690 122.264 120.500 0.124 0.000 2.491 390 R HA 0.376 4.716 4.340 0.001 0.000 0.283 390 R C -2.152 174.199 176.300 0.085 0.000 1.072 390 R CA -1.142 55.022 56.100 0.105 0.000 1.048 390 R CB 0.509 30.878 30.300 0.114 0.000 0.983 390 R HN 0.235 nan 8.270 nan 0.000 0.450 391 P HA 0.005 nan 4.420 nan 0.000 0.271 391 P C -0.486 176.874 177.300 0.099 0.000 1.218 391 P CA -0.128 63.036 63.100 0.107 0.000 0.780 391 P CB 0.792 32.565 31.700 0.122 0.000 0.901 392 V N 4.085 124.066 119.914 0.111 0.000 2.311 392 V HA 0.192 4.313 4.120 0.001 0.000 0.275 392 V C 0.716 176.879 176.094 0.115 0.000 1.022 392 V CA -0.405 61.954 62.300 0.099 0.000 0.830 392 V CB 0.354 32.232 31.823 0.092 0.000 1.012 392 V HN 0.443 nan 8.190 nan 0.000 0.452 393 K N 4.164 124.629 120.400 0.109 0.000 2.205 393 K HA 0.384 4.704 4.320 0.001 0.000 0.279 393 K C 0.437 177.114 176.600 0.128 0.000 1.027 393 K CA -0.519 55.839 56.287 0.118 0.000 0.932 393 K CB 0.385 32.949 32.500 0.107 0.000 1.032 393 K HN 0.612 nan 8.250 nan 0.000 0.466 394 N N 0.005 118.783 118.700 0.130 0.000 2.727 394 N HA -0.203 4.537 4.740 0.001 0.000 0.249 394 N C -1.005 174.603 175.510 0.163 0.000 1.048 394 N CA 0.975 54.110 53.050 0.141 0.000 0.714 394 N CB -1.023 37.551 38.487 0.146 0.000 0.959 394 N HN 0.741 nan 8.380 nan 0.000 0.544 395 A N 0.220 123.124 122.820 0.140 0.000 2.310 395 A HA 0.559 4.879 4.320 0.001 0.000 0.299 395 A C 0.456 178.109 177.584 0.114 0.000 1.147 395 A CA -0.572 51.543 52.037 0.130 0.000 0.818 395 A CB 0.836 19.895 19.000 0.097 0.000 1.096 395 A HN 0.299 nan 8.150 nan 0.000 0.495 396 L N 3.677 124.956 121.223 0.093 0.000 2.315 396 L HA 0.466 4.807 4.340 0.001 0.000 0.283 396 L C -0.579 176.283 176.870 -0.014 0.000 1.089 396 L CA 0.417 55.265 54.840 0.013 0.000 0.833 396 L CB 0.718 42.641 42.059 -0.226 0.000 1.170 396 L HN 0.360 nan 8.230 nan 0.000 0.442 397 V N 5.595 125.500 119.914 -0.015 0.000 2.384 397 V HA 0.469 4.589 4.120 0.001 0.000 0.287 397 V C -0.203 175.843 176.094 -0.080 0.000 1.020 397 V CA -0.651 61.619 62.300 -0.051 0.000 0.850 397 V CB 1.335 33.078 31.823 -0.133 0.000 0.987 397 V HN 0.763 nan 8.190 nan 0.000 0.436 398 E N 3.269 123.452 120.200 -0.028 0.000 2.222 398 E HA 0.723 5.074 4.350 0.001 0.000 0.267 398 E C -1.011 175.647 176.600 0.097 0.000 0.884 398 E CA -0.655 55.730 56.400 -0.025 0.000 0.764 398 E CB 2.750 32.434 29.700 -0.026 0.000 1.169 398 E HN 0.604 nan 8.360 nan 0.000 0.413 399 V N -0.268 119.659 119.914 0.021 0.000 3.040 399 V HA 0.873 4.994 4.120 0.001 0.000 0.312 399 V C -1.479 174.746 176.094 0.220 0.000 1.115 399 V CA -0.915 61.406 62.300 0.035 0.000 0.998 399 V CB 1.092 32.723 31.823 -0.320 0.000 1.042 399 V HN 0.880 nan 8.190 nan 0.000 0.433 400 W N 2.543 123.790 121.300 -0.087 0.000 3.213 400 W HA 0.859 5.520 4.660 0.002 0.000 0.318 400 W C -1.197 175.353 176.519 0.051 0.000 1.248 400 W CA -0.358 56.959 57.345 -0.048 0.000 1.187 400 W CB 1.146 30.565 29.460 -0.069 0.000 1.403 400 W HN 1.096 nan 8.180 nan 0.000 0.556 401 Q N 1.648 121.561 119.800 0.188 0.000 2.738 401 Q HA 0.775 5.116 4.340 0.001 0.000 0.301 401 Q C -1.346 174.576 176.000 -0.131 0.000 0.901 401 Q CA -1.130 54.664 55.803 -0.016 0.000 0.756 401 Q CB 1.489 30.162 28.738 -0.108 0.000 1.463 401 Q HN 0.980 nan 8.270 nan 0.000 0.432 402 A N 0.611 123.016 122.820 -0.692 0.000 2.240 402 A HA 0.502 4.823 4.320 0.001 0.000 0.292 402 A C -0.176 177.219 177.584 -0.315 0.000 1.121 402 A CA -0.126 51.403 52.037 -0.847 0.000 0.851 402 A CB 0.050 18.331 19.000 -1.199 0.000 1.167 402 A HN 0.868 nan 8.150 nan 0.000 0.503 403 N N -1.407 117.133 118.700 -0.266 0.000 2.495 403 N HA 0.454 5.194 4.740 0.001 0.000 0.294 403 N C 0.939 176.229 175.510 -0.366 0.000 1.276 403 N CA -0.113 52.659 53.050 -0.463 0.000 0.973 403 N CB 0.998 39.297 38.487 -0.314 0.000 1.143 403 N HN 0.502 nan 8.380 nan 0.000 0.589 404 A N -0.066 122.523 122.820 -0.385 0.000 2.076 404 A HA -0.112 4.209 4.320 0.001 0.000 0.220 404 A C 1.924 179.442 177.584 -0.110 0.000 1.160 404 A CA 1.396 53.289 52.037 -0.239 0.000 0.653 404 A CB -0.838 18.034 19.000 -0.214 0.000 0.801 404 A HN 0.645 nan 8.150 nan 0.000 0.455 405 S N -1.894 113.770 115.700 -0.059 0.000 2.528 405 S HA 0.352 4.822 4.470 0.001 0.000 0.219 405 S C 1.372 176.080 174.600 0.180 0.000 0.985 405 S CA 0.751 58.984 58.200 0.055 0.000 0.914 405 S CB 0.134 63.363 63.200 0.049 0.000 0.776 405 S HN 1.651 nan 8.310 nan 0.000 0.526 406 G N 1.813 110.666 108.800 0.088 0.000 2.132 406 G HA2 -0.238 3.723 3.960 0.001 0.000 0.228 406 G HA3 -0.238 3.723 3.960 0.001 0.000 0.228 406 G C -0.058 175.024 174.900 0.304 0.000 1.000 406 G CA -0.152 45.041 45.100 0.155 0.000 0.693 406 G HN 0.428 nan 8.290 nan 0.000 0.515 407 R N -0.165 120.448 120.500 0.187 0.000 2.393 407 R HA 0.692 5.032 4.340 0.001 0.000 0.310 407 R C -0.530 175.820 176.300 0.084 0.000 0.968 407 R CA -1.022 55.244 56.100 0.276 0.000 0.867 407 R CB 0.320 30.756 30.300 0.227 0.000 1.124 407 R HN 0.144 nan 8.270 nan 0.000 0.450 408 Y N 2.266 122.665 120.300 0.165 0.000 2.320 408 Y HA 0.353 4.903 4.550 0.001 0.000 0.324 408 Y C 0.840 176.813 175.900 0.121 0.000 1.190 408 Y CA -0.334 57.821 58.100 0.091 0.000 1.215 408 Y CB 1.273 39.724 38.460 -0.016 0.000 1.221 408 Y HN 0.399 nan 8.280 nan 0.000 0.486 409 R N 3.940 124.597 120.500 0.262 0.000 3.235 409 R HA 0.130 4.470 4.340 0.001 0.000 0.232 409 R C -1.344 175.046 176.300 0.150 0.000 1.475 409 R CA 0.050 56.238 56.100 0.146 0.000 1.405 409 R CB -0.500 29.812 30.300 0.019 0.000 1.266 409 R HN 0.687 nan 8.270 nan 0.000 0.650 410 H N 3.672 122.785 119.070 0.071 0.000 2.947 410 H HA 0.203 4.760 4.556 0.001 0.000 0.354 410 H C -2.058 173.284 175.328 0.024 0.000 1.085 410 H CA -1.857 54.198 56.048 0.011 0.000 1.253 410 H CB 2.544 32.287 29.762 -0.032 0.000 1.757 410 H HN 0.233 nan 8.280 nan 0.000 0.523 411 P HA -0.159 nan 4.420 nan 0.000 0.217 411 P C 0.414 177.824 177.300 0.184 0.000 1.151 411 P CA 1.313 64.444 63.100 0.052 0.000 0.849 411 P CB 0.378 32.040 31.700 -0.065 0.000 0.787 412 N N -0.506 118.428 118.700 0.390 0.000 2.461 412 N HA -0.041 4.699 4.740 0.001 0.000 0.188 412 N C 0.233 175.834 175.510 0.151 0.000 1.134 412 N CA -0.154 53.023 53.050 0.211 0.000 0.878 412 N CB -0.152 38.412 38.487 0.127 0.000 0.972 412 N HN 0.125 nan 8.380 nan 0.000 0.456 413 D N 0.943 121.463 120.400 0.200 0.000 2.359 413 D HA 0.095 4.735 4.640 0.001 0.000 0.230 413 D C 0.005 176.443 176.300 0.230 0.000 1.118 413 D CA -0.141 54.000 54.000 0.235 0.000 0.844 413 D CB 0.753 41.733 40.800 0.299 0.000 1.059 413 D HN -0.096 nan 8.370 nan 0.000 0.493 414 Q N 3.024 122.953 119.800 0.215 0.000 2.175 414 Q HA 0.019 4.359 4.340 0.001 0.000 0.225 414 Q C -0.528 175.583 176.000 0.185 0.000 0.837 414 Q CA -0.578 55.323 55.803 0.163 0.000 1.032 414 Q CB 0.029 28.834 28.738 0.111 0.000 1.137 414 Q HN 0.549 nan 8.270 nan 0.000 0.483 415 Y N 1.750 122.112 120.300 0.103 0.000 2.511 415 Y HA -0.053 4.498 4.550 0.001 0.000 0.332 415 Y C 1.538 177.464 175.900 0.043 0.000 1.177 415 Y CA -0.311 57.810 58.100 0.035 0.000 1.422 415 Y CB 0.553 39.025 38.460 0.020 0.000 1.271 415 Y HN 0.169 nan 8.280 nan 0.000 0.550 416 I N 2.399 122.646 120.570 -0.540 0.000 2.530 416 I HA -0.019 4.151 4.170 0.001 0.000 0.257 416 I C 1.264 176.993 176.117 -0.646 0.000 1.179 416 I CA 0.782 61.779 61.300 -0.504 0.000 1.440 416 I CB -1.167 36.615 38.000 -0.363 0.000 1.087 416 I HN 0.711 nan 8.210 nan 0.000 0.440 417 G N 1.776 109.804 108.800 -1.287 0.000 2.287 417 G HA2 0.298 4.258 3.960 0.001 0.000 0.235 417 G HA3 0.298 4.258 3.960 0.001 0.000 0.235 417 G C 0.249 175.044 174.900 -0.174 0.000 1.258 417 G CA 0.192 44.962 45.100 -0.550 0.000 0.884 417 G HN 0.611 nan 8.290 nan 0.000 0.518 418 A N 4.242 127.010 122.820 -0.087 0.000 2.477 418 A HA 0.501 4.821 4.320 0.001 0.000 0.246 418 A C 0.803 178.395 177.584 0.013 0.000 1.078 418 A CA -0.263 51.755 52.037 -0.031 0.000 0.770 418 A CB 0.240 19.225 19.000 -0.025 0.000 1.011 418 A HN 0.635 nan 8.150 nan 0.000 0.494 419 M N 1.806 121.427 119.600 0.035 0.000 2.241 419 M HA 0.146 4.626 4.480 0.001 0.000 0.335 419 M C -0.221 176.122 176.300 0.071 0.000 1.122 419 M CA 0.047 55.389 55.300 0.071 0.000 1.164 419 M CB 0.816 33.466 32.600 0.083 0.000 1.459 419 M HN 0.726 nan 8.290 nan 0.000 0.461 420 D N 4.427 124.892 120.400 0.109 0.000 2.441 420 D HA 0.296 4.936 4.640 0.001 0.000 0.231 420 D C -1.719 174.692 176.300 0.185 0.000 1.073 420 D CA -1.651 52.423 54.000 0.123 0.000 0.850 420 D CB 1.696 42.568 40.800 0.120 0.000 1.062 420 D HN 0.251 nan 8.370 nan 0.000 0.524 421 P HA -0.101 nan 4.420 nan 0.000 0.226 421 P C 0.074 177.478 177.300 0.175 0.000 1.146 421 P CA 0.816 64.004 63.100 0.147 0.000 0.773 421 P CB 0.339 32.086 31.700 0.078 0.000 0.772 422 N N -1.923 116.897 118.700 0.200 0.000 2.238 422 N HA 0.177 4.917 4.740 0.001 0.000 0.222 422 N C -0.648 175.080 175.510 0.364 0.000 1.133 422 N CA -0.350 52.823 53.050 0.204 0.000 0.854 422 N CB 0.095 38.659 38.487 0.128 0.000 1.041 422 N HN 0.063 nan 8.380 nan 0.000 0.510 423 F N -0.666 119.440 119.950 0.261 0.000 2.547 423 F HA 0.569 5.097 4.527 0.001 0.000 0.316 423 F C 0.913 176.740 175.800 0.046 0.000 1.121 423 F CA -0.848 57.257 58.000 0.175 0.000 0.911 423 F CB 1.561 40.601 39.000 0.066 0.000 1.179 423 F HN -0.103 nan 8.300 nan 0.000 0.443 424 G N 1.619 109.934 108.800 -0.808 0.000 2.645 424 G HA2 0.364 4.325 3.960 0.001 0.000 0.207 424 G HA3 0.364 4.325 3.960 0.001 0.000 0.207 424 G C 0.981 175.449 174.900 -0.721 0.000 1.145 424 G CA 0.271 44.766 45.100 -1.008 0.000 0.831 424 G HN 1.733 nan 8.290 nan 0.000 0.563 425 G N -1.379 106.802 108.800 -1.032 0.000 2.134 425 G HA2 -0.084 3.877 3.960 0.001 0.000 0.209 425 G HA3 -0.084 3.877 3.960 0.001 0.000 0.209 425 G C 0.239 175.054 174.900 -0.142 0.000 0.993 425 G CA 0.433 45.306 45.100 -0.377 0.000 0.669 425 G HN 1.686 nan 8.290 nan 0.000 0.519 426 C N -1.191 117.967 119.300 -0.236 0.000 2.985 426 C HA 1.056 5.516 4.460 0.001 0.000 0.314 426 C C 0.558 175.452 174.990 -0.160 0.000 1.215 426 C CA 0.101 59.048 59.018 -0.119 0.000 1.414 426 C CB 1.674 29.347 27.740 -0.113 0.000 1.842 426 C HN 1.899 nan 8.230 nan 0.000 0.477 427 G N 1.794 110.500 108.800 -0.157 0.000 2.645 427 G HA2 0.956 4.916 3.960 0.001 0.000 0.292 427 G HA3 0.956 4.916 3.960 0.001 0.000 0.292 427 G C -1.642 173.123 174.900 -0.226 0.000 1.415 427 G CA -0.726 44.261 45.100 -0.188 0.000 0.785 427 G HN 1.398 nan 8.290 nan 0.000 0.483 428 R N -1.702 118.656 120.500 -0.236 0.000 2.728 428 R HA 0.782 5.123 4.340 0.001 0.000 0.274 428 R C -0.915 175.297 176.300 -0.147 0.000 1.030 428 R CA -0.953 54.996 56.100 -0.252 0.000 0.876 428 R CB 1.570 31.626 30.300 -0.407 0.000 1.259 428 R HN 1.230 nan 8.270 nan 0.000 0.468 429 M N 0.157 119.743 119.600 -0.023 0.000 2.956 429 M HA 0.429 4.909 4.480 0.001 0.000 0.272 429 M C -2.081 174.368 176.300 0.249 0.000 1.132 429 M CA -1.042 54.367 55.300 0.182 0.000 0.805 429 M CB 1.753 34.449 32.600 0.160 0.000 1.639 429 M HN 0.572 nan 8.290 nan 0.000 0.520 430 L N 1.745 123.128 121.223 0.268 0.000 2.346 430 L HA 0.618 4.958 4.340 0.001 0.000 0.276 430 L C 0.355 177.320 176.870 0.158 0.000 1.006 430 L CA -0.853 54.104 54.840 0.195 0.000 0.817 430 L CB 2.319 44.464 42.059 0.144 0.000 1.272 430 L HN 0.938 nan 8.230 nan 0.000 0.421 431 T N -2.215 112.424 114.554 0.142 0.000 2.918 431 T HA 0.233 4.584 4.350 0.001 0.000 0.302 431 T C -0.137 174.650 174.700 0.146 0.000 1.045 431 T CA -0.934 61.255 62.100 0.149 0.000 1.114 431 T CB 1.047 70.002 68.868 0.146 0.000 0.965 431 T HN 0.620 nan 8.240 nan 0.000 0.540 432 D N 0.694 121.193 120.400 0.164 0.000 2.425 432 D HA 0.141 4.781 4.640 0.001 0.000 0.274 432 D C 0.704 177.090 176.300 0.144 0.000 1.242 432 D CA -0.715 53.376 54.000 0.152 0.000 1.060 432 D CB 0.034 40.937 40.800 0.172 0.000 1.112 432 D HN 0.438 nan 8.370 nan 0.000 0.561 433 D N -1.205 119.270 120.400 0.125 0.000 2.310 433 D HA -0.089 4.551 4.640 0.001 0.000 0.212 433 D C 0.570 176.948 176.300 0.131 0.000 0.965 433 D CA 0.682 54.750 54.000 0.113 0.000 0.879 433 D CB -0.127 40.726 40.800 0.089 0.000 0.921 433 D HN 0.326 nan 8.370 nan 0.000 0.510 434 N N -0.290 118.511 118.700 0.168 0.000 2.236 434 N HA 0.085 4.825 4.740 0.001 0.000 0.196 434 N C 1.322 177.010 175.510 0.296 0.000 1.114 434 N CA 0.538 53.716 53.050 0.214 0.000 0.859 434 N CB 1.368 40.002 38.487 0.245 0.000 0.982 434 N HN 0.161 nan 8.380 nan 0.000 0.493 435 G N 0.884 109.830 108.800 0.244 0.000 2.143 435 G HA2 -0.323 3.637 3.960 0.001 0.000 0.249 435 G HA3 -0.323 3.637 3.960 0.001 0.000 0.249 435 G C -0.167 174.879 174.900 0.243 0.000 0.981 435 G CA 0.110 45.353 45.100 0.239 0.000 0.665 435 G HN 0.469 nan 8.290 nan 0.000 0.528 436 Y N 1.196 121.505 120.300 0.016 0.000 2.346 436 Y HA 0.565 5.115 4.550 0.000 0.000 0.330 436 Y C 0.323 176.184 175.900 -0.064 0.000 1.178 436 Y CA -0.711 57.212 58.100 -0.295 0.000 1.331 436 Y CB 0.418 38.646 38.460 -0.386 0.000 1.253 436 Y HN 0.594 nan 8.280 nan 0.000 0.529 437 Y N 3.218 122.993 120.300 -0.875 0.000 2.588 437 Y HA 0.747 5.297 4.550 0.000 0.000 0.343 437 Y C -2.126 173.349 175.900 -0.707 0.000 1.065 437 Y CA -1.734 56.044 58.100 -0.536 0.000 1.038 437 Y CB 1.296 39.639 38.460 -0.194 0.000 1.297 437 Y HN 0.567 nan 8.280 nan 0.000 0.467 438 V N 4.668 124.484 119.914 -0.162 0.000 2.882 438 V HA 0.721 4.842 4.120 0.001 0.000 0.295 438 V C -2.045 174.182 176.094 0.222 0.000 1.273 438 V CA -0.809 61.415 62.300 -0.128 0.000 0.949 438 V CB 1.502 33.209 31.823 -0.193 0.000 1.071 438 V HN 1.101 nan 8.190 nan 0.000 0.432 439 F N 4.010 124.019 119.950 0.099 0.000 2.643 439 F HA 0.858 5.385 4.527 0.001 0.000 0.314 439 F C -0.870 174.994 175.800 0.106 0.000 1.096 439 F CA -1.140 56.928 58.000 0.112 0.000 0.953 439 F CB 1.704 40.790 39.000 0.143 0.000 1.345 439 F HN 0.616 nan 8.300 nan 0.000 0.468 440 R N 0.933 121.602 120.500 0.281 0.000 2.740 440 R HA 0.764 5.105 4.340 0.001 0.000 0.282 440 R C -1.250 175.228 176.300 0.297 0.000 0.969 440 R CA -0.234 55.961 56.100 0.158 0.000 0.918 440 R CB 2.099 32.467 30.300 0.113 0.000 1.175 440 R HN 1.092 nan 8.270 nan 0.000 0.464 441 T N 2.376 117.073 114.554 0.238 0.000 2.653 441 T HA 0.425 4.776 4.350 0.001 0.000 0.306 441 T C -1.638 173.186 174.700 0.207 0.000 1.426 441 T CA -0.633 61.659 62.100 0.320 0.000 1.008 441 T CB 0.915 70.053 68.868 0.450 0.000 1.692 441 T HN 0.304 nan 8.240 nan 0.000 0.483 442 I N 2.633 123.321 120.570 0.197 0.000 2.377 442 I HA 0.417 4.587 4.170 0.001 0.000 0.293 442 I C 0.435 176.477 176.117 -0.125 0.000 0.987 442 I CA -0.763 60.509 61.300 -0.045 0.000 1.185 442 I CB 1.470 39.296 38.000 -0.290 0.000 1.341 442 I HN 0.702 nan 8.210 nan 0.000 0.455 443 K N 8.362 128.650 120.400 -0.186 0.000 2.436 443 K HA 0.132 4.452 4.320 0.001 0.000 0.282 443 K C -2.184 174.205 176.600 -0.351 0.000 1.044 443 K CA -0.920 55.163 56.287 -0.341 0.000 1.028 443 K CB 0.427 32.654 32.500 -0.455 0.000 0.919 443 K HN 0.313 nan 8.250 nan 0.000 0.474 444 P HA 0.065 nan 4.420 nan 0.000 0.271 444 P C -0.279 176.871 177.300 -0.250 0.000 1.218 444 P CA -0.344 62.574 63.100 -0.303 0.000 0.780 444 P CB 1.076 32.593 31.700 -0.306 0.000 0.901 445 G N 2.415 111.116 108.800 -0.165 0.000 2.451 445 G HA2 0.483 4.444 3.960 0.001 0.000 0.303 445 G HA3 0.483 4.444 3.960 0.001 0.000 0.303 445 G C -2.660 172.270 174.900 0.050 0.000 1.166 445 G CA -1.583 43.486 45.100 -0.052 0.000 0.884 445 G HN 0.310 nan 8.290 nan 0.000 0.514 446 P HA 0.081 nan 4.420 nan 0.000 0.269 446 P C -1.258 176.251 177.300 0.348 0.000 1.217 446 P CA 0.188 63.458 63.100 0.282 0.000 0.783 446 P CB 0.349 32.233 31.700 0.305 0.000 0.898 447 Y N 3.361 123.784 120.300 0.206 0.000 2.331 447 Y HA 0.431 4.981 4.550 0.001 0.000 0.334 447 Y C -2.577 173.217 175.900 -0.177 0.000 0.960 447 Y CA -2.737 55.355 58.100 -0.013 0.000 1.130 447 Y CB 1.690 40.216 38.460 0.111 0.000 1.164 447 Y HN 0.271 nan 8.280 nan 0.000 0.458 448 P HA 0.170 nan 4.420 nan 0.000 0.280 448 P C -1.191 175.583 177.300 -0.876 0.000 1.244 448 P CA 0.160 62.356 63.100 -1.507 0.000 0.784 448 P CB 0.959 31.366 31.700 -2.155 0.000 0.913 449 W N 2.403 123.313 121.300 -0.649 0.000 3.075 449 W HA 0.503 5.163 4.660 0.000 0.000 0.334 449 W C -1.478 174.927 176.519 -0.189 0.000 1.243 449 W CA -1.437 55.737 57.345 -0.284 0.000 1.170 449 W CB 0.800 30.272 29.460 0.019 0.000 1.452 449 W HN 0.304 nan 8.180 nan 0.000 0.572 450 R N 2.820 123.259 120.500 -0.102 0.000 2.369 450 R HA 0.166 4.506 4.340 0.001 0.000 0.310 450 R C -0.086 175.994 176.300 -0.366 0.000 1.141 450 R CA 0.177 56.115 56.100 -0.270 0.000 1.116 450 R CB 0.050 30.281 30.300 -0.116 0.000 1.135 450 R HN 0.601 nan 8.270 nan 0.000 0.529 451 N N 2.055 120.309 118.700 -0.743 0.000 2.660 451 N HA 0.141 4.881 4.740 0.001 0.000 0.231 451 N C -0.383 174.903 175.510 -0.373 0.000 1.022 451 N CA 0.451 53.128 53.050 -0.622 0.000 1.178 451 N CB 0.617 38.475 38.487 -1.048 0.000 1.536 451 N HN 0.285 nan 8.380 nan 0.000 0.582 452 R N 0.256 120.518 120.500 -0.397 0.000 2.598 452 R HA 0.294 4.635 4.340 0.001 0.000 0.279 452 R C 0.804 176.953 176.300 -0.251 0.000 0.984 452 R CA -0.611 55.349 56.100 -0.233 0.000 0.999 452 R CB 1.251 31.449 30.300 -0.169 0.000 1.114 452 R HN 0.244 nan 8.270 nan 0.000 0.493 453 I N 1.521 121.994 120.570 -0.162 0.000 2.236 453 I HA -0.309 3.861 4.170 0.001 0.000 0.249 453 I C 0.948 176.977 176.117 -0.146 0.000 1.102 453 I CA 1.722 62.937 61.300 -0.142 0.000 1.365 453 I CB -0.153 37.800 38.000 -0.078 0.000 1.051 453 I HN 0.509 nan 8.210 nan 0.000 0.420 454 N N 0.935 119.580 118.700 -0.092 0.000 2.671 454 N HA 0.069 4.810 4.740 0.001 0.000 0.303 454 N C -0.471 175.066 175.510 0.045 0.000 1.351 454 N CA -0.051 53.011 53.050 0.020 0.000 0.991 454 N CB -0.179 38.377 38.487 0.114 0.000 1.307 454 N HN 0.258 nan 8.380 nan 0.000 0.512 455 E N -0.320 119.735 120.200 -0.242 0.000 2.301 455 E HA 0.296 4.646 4.350 0.001 0.000 0.275 455 E C -1.217 175.295 176.600 -0.146 0.000 1.030 455 E CA -0.195 56.045 56.400 -0.267 0.000 0.852 455 E CB 0.665 29.820 29.700 -0.909 0.000 1.060 455 E HN 0.104 nan 8.360 nan 0.000 0.401 456 W N 3.880 125.271 121.300 0.151 0.000 2.830 456 W HA 0.398 5.059 4.660 0.001 0.000 0.335 456 W C -0.439 176.289 176.519 0.348 0.000 1.043 456 W CA -0.844 56.657 57.345 0.260 0.000 1.239 456 W CB 1.110 30.626 29.460 0.094 0.000 1.378 456 W HN 0.212 nan 8.180 nan 0.000 0.456 457 R N 3.828 124.633 120.500 0.509 0.000 2.438 457 R HA 0.297 4.638 4.340 0.001 0.000 0.287 457 R C -2.049 174.441 176.300 0.315 0.000 1.077 457 R CA -2.066 54.180 56.100 0.244 0.000 1.034 457 R CB -0.081 30.218 30.300 -0.002 0.000 0.993 457 R HN 0.191 nan 8.270 nan 0.000 0.459 458 P HA 0.076 nan 4.420 nan 0.000 0.275 458 P C -0.618 176.914 177.300 0.387 0.000 1.266 458 P CA -0.454 62.811 63.100 0.274 0.000 0.793 458 P CB 0.484 32.302 31.700 0.196 0.000 1.074 459 A N 1.724 124.721 122.820 0.295 0.000 2.540 459 A HA 0.282 4.603 4.320 0.001 0.000 0.239 459 A C 0.585 178.369 177.584 0.333 0.000 1.061 459 A CA 0.535 52.700 52.037 0.214 0.000 0.758 459 A CB -0.802 18.206 19.000 0.014 0.000 0.991 459 A HN 0.862 nan 8.150 nan 0.000 0.502 460 H N -0.356 118.688 119.070 -0.044 0.000 3.042 460 H HA 0.616 5.172 4.556 0.001 0.000 0.346 460 H C -1.975 173.020 175.328 -0.556 0.000 1.294 460 H CA -1.239 54.572 56.048 -0.396 0.000 1.141 460 H CB 0.841 30.200 29.762 -0.673 0.000 1.872 460 H HN 0.459 nan 8.280 nan 0.000 0.541 461 I N 2.698 122.679 120.570 -0.981 0.000 2.418 461 I HA 0.171 4.342 4.170 0.001 0.000 0.287 461 I C -0.130 175.367 176.117 -1.033 0.000 1.008 461 I CA -0.649 60.052 61.300 -0.998 0.000 1.104 461 I CB 1.568 38.895 38.000 -1.121 0.000 1.264 461 I HN 0.458 nan 8.210 nan 0.000 0.438 462 H N 6.628 125.144 119.070 -0.923 0.000 2.610 462 H HA 0.343 4.900 4.556 0.001 0.000 0.336 462 H C -0.831 173.949 175.328 -0.915 0.000 1.087 462 H CA 0.269 55.581 56.048 -1.227 0.000 1.405 462 H CB 1.138 29.394 29.762 -2.510 0.000 1.460 462 H HN 0.431 nan 8.280 nan 0.000 0.538 463 F N -0.011 119.616 119.950 -0.537 0.000 2.599 463 F HA 0.556 5.083 4.527 0.000 0.000 0.311 463 F C -0.693 175.095 175.800 -0.021 0.000 1.076 463 F CA -1.033 56.846 58.000 -0.203 0.000 0.937 463 F CB 1.812 40.780 39.000 -0.053 0.000 1.282 463 F HN 0.339 nan 8.300 nan 0.000 0.460 464 S N 2.532 118.391 115.700 0.266 0.000 2.541 464 S HA 0.858 5.328 4.470 0.001 0.000 0.280 464 S C -1.877 172.818 174.600 0.158 0.000 1.112 464 S CA -0.478 57.824 58.200 0.170 0.000 0.925 464 S CB 1.375 64.695 63.200 0.201 0.000 1.067 464 S HN 0.715 nan 8.310 nan 0.000 0.479 465 L N 4.103 125.390 121.223 0.106 0.000 2.408 465 L HA 0.676 5.017 4.340 0.001 0.000 0.268 465 L C -0.955 175.931 176.870 0.027 0.000 0.986 465 L CA -0.229 54.654 54.840 0.072 0.000 0.820 465 L CB 1.992 44.111 42.059 0.099 0.000 1.303 465 L HN 0.668 nan 8.230 nan 0.000 0.411 466 I N 2.331 122.929 120.570 0.046 0.000 2.439 466 I HA 0.696 4.867 4.170 0.001 0.000 0.285 466 I C 0.111 176.304 176.117 0.127 0.000 1.021 466 I CA -0.168 61.193 61.300 0.100 0.000 1.091 466 I CB 1.745 39.856 38.000 0.184 0.000 1.242 466 I HN 0.800 nan 8.210 nan 0.000 0.439 467 A N 4.809 127.690 122.820 0.101 0.000 3.324 467 A HA 0.401 4.721 4.320 0.001 0.000 0.196 467 A C 0.873 178.506 177.584 0.082 0.000 1.506 467 A CA -0.001 52.095 52.037 0.097 0.000 1.687 467 A CB 0.233 19.278 19.000 0.075 0.000 1.570 467 A HN 0.610 nan 8.150 nan 0.000 0.533 468 D N -0.213 120.236 120.400 0.081 0.000 2.240 468 D HA 0.187 4.827 4.640 0.001 0.000 0.206 468 D C 0.698 177.064 176.300 0.109 0.000 0.963 468 D CA 1.231 55.282 54.000 0.083 0.000 0.863 468 D CB 0.266 41.130 40.800 0.107 0.000 0.973 468 D HN 0.456 nan 8.370 nan 0.000 0.501 469 G N -0.697 108.150 108.800 0.078 0.000 2.524 469 G HA2 0.167 4.128 3.960 0.001 0.000 0.310 469 G HA3 0.167 4.128 3.960 0.001 0.000 0.310 469 G C -0.057 174.833 174.900 -0.016 0.000 1.279 469 G CA -0.746 44.362 45.100 0.014 0.000 0.974 469 G HN 0.105 nan 8.290 nan 0.000 0.484 470 W N 1.760 122.973 121.300 -0.145 0.000 2.350 470 W HA -0.165 4.496 4.660 0.002 0.000 0.289 470 W C 1.994 178.407 176.519 -0.178 0.000 1.215 470 W CA 1.179 58.453 57.345 -0.118 0.000 1.236 470 W CB 0.225 29.644 29.460 -0.068 0.000 1.130 470 W HN 0.604 nan 8.180 nan 0.000 0.541 471 A N 0.346 123.026 122.820 -0.234 0.000 2.070 471 A HA -0.247 4.073 4.320 0.001 0.000 0.220 471 A C 1.773 179.098 177.584 -0.432 0.000 1.159 471 A CA 1.615 53.433 52.037 -0.366 0.000 0.656 471 A CB -0.692 18.074 19.000 -0.390 0.000 0.800 471 A HN 0.551 nan 8.150 nan 0.000 0.453 472 Q N -1.026 118.495 119.800 -0.465 0.000 2.432 472 Q HA 0.030 4.370 4.340 0.001 0.000 0.205 472 Q C 0.664 176.516 176.000 -0.246 0.000 0.945 472 Q CA -0.213 55.408 55.803 -0.303 0.000 0.924 472 Q CB -0.013 28.598 28.738 -0.213 0.000 1.016 472 Q HN 0.452 nan 8.270 nan 0.000 0.503 473 R N 1.856 122.132 120.500 -0.374 0.000 2.486 473 R HA 0.004 4.344 4.340 0.001 0.000 0.304 473 R C -1.200 174.934 176.300 -0.277 0.000 0.913 473 R CA 0.498 56.349 56.100 -0.414 0.000 1.124 473 R CB -0.254 29.540 30.300 -0.844 0.000 0.891 473 R HN 0.054 nan 8.270 nan 0.000 0.410 474 L N 5.563 126.691 121.223 -0.160 0.000 2.482 474 L HA 0.599 4.939 4.340 0.001 0.000 0.263 474 L C -1.440 175.377 176.870 -0.087 0.000 0.957 474 L CA -0.458 54.320 54.840 -0.102 0.000 0.836 474 L CB 1.773 43.823 42.059 -0.015 0.000 1.324 474 L HN 0.685 nan 8.230 nan 0.000 0.406 475 I N 3.392 123.880 120.570 -0.137 0.000 2.545 475 I HA 0.717 4.888 4.170 0.001 0.000 0.292 475 I C -0.325 175.584 176.117 -0.346 0.000 1.040 475 I CA -0.168 61.013 61.300 -0.198 0.000 1.068 475 I CB 2.146 40.109 38.000 -0.061 0.000 1.251 475 I HN 0.749 nan 8.210 nan 0.000 0.424 476 S N 4.284 119.532 115.700 -0.755 0.000 2.873 476 S HA 0.588 5.058 4.470 0.001 0.000 0.303 476 S C -1.953 172.069 174.600 -0.962 0.000 1.222 476 S CA -0.497 57.253 58.200 -0.750 0.000 0.923 476 S CB 1.927 64.766 63.200 -0.601 0.000 1.286 476 S HN 0.634 nan 8.310 nan 0.000 0.571 477 Q N 0.186 119.620 119.800 -0.611 0.000 2.377 477 Q HA 0.573 4.913 4.340 0.001 0.000 0.279 477 Q C -1.773 174.041 176.000 -0.310 0.000 1.049 477 Q CA -0.699 54.760 55.803 -0.574 0.000 0.825 477 Q CB 2.198 30.490 28.738 -0.743 0.000 1.401 477 Q HN 0.577 nan 8.270 nan 0.000 0.404 478 F N -0.900 118.691 119.950 -0.599 0.000 2.546 478 F HA 0.754 5.281 4.527 0.001 0.000 0.320 478 F C -1.505 173.659 175.800 -1.059 0.000 1.076 478 F CA -0.926 56.568 58.000 -0.843 0.000 0.928 478 F CB 0.780 38.852 39.000 -1.548 0.000 1.189 478 F HN 0.420 nan 8.300 nan 0.000 0.465 479 Y N 0.877 121.085 120.300 -0.153 0.000 2.654 479 Y HA 0.687 5.238 4.550 0.001 0.000 0.327 479 Y C -0.952 174.761 175.900 -0.312 0.000 1.122 479 Y CA -1.516 56.490 58.100 -0.155 0.000 1.227 479 Y CB 1.135 39.585 38.460 -0.016 0.000 1.370 479 Y HN 0.463 nan 8.280 nan 0.000 0.528 480 F N 0.282 120.307 119.950 0.125 0.000 2.427 480 F HA 0.268 4.795 4.527 0.000 0.000 0.346 480 F C 0.388 176.271 175.800 0.138 0.000 1.120 480 F CA -1.270 56.732 58.000 0.003 0.000 1.033 480 F CB 1.084 39.959 39.000 -0.209 0.000 1.126 480 F HN 0.411 nan 8.300 nan 0.000 0.462 481 E N 1.783 122.199 120.200 0.359 0.000 2.608 481 E HA 0.192 4.543 4.350 0.001 0.000 0.259 481 E C 1.189 177.946 176.600 0.262 0.000 0.951 481 E CA 1.282 57.855 56.400 0.290 0.000 0.945 481 E CB 0.212 30.091 29.700 0.299 0.000 0.916 481 E HN 0.957 nan 8.360 nan 0.000 0.477 482 G N 4.158 113.062 108.800 0.174 0.000 2.234 482 G HA2 -0.276 3.685 3.960 0.001 0.000 0.235 482 G HA3 -0.276 3.685 3.960 0.001 0.000 0.235 482 G C 0.112 175.078 174.900 0.110 0.000 0.997 482 G CA 0.116 45.296 45.100 0.133 0.000 0.623 482 G HN 0.715 nan 8.290 nan 0.000 0.514 483 D N 1.795 122.276 120.400 0.135 0.000 2.434 483 D HA 0.336 4.976 4.640 0.001 0.000 0.252 483 D C 2.075 178.412 176.300 0.061 0.000 1.185 483 D CA 0.918 54.981 54.000 0.105 0.000 0.886 483 D CB 0.943 41.836 40.800 0.156 0.000 1.148 483 D HN 0.421 nan 8.370 nan 0.000 0.483 484 T N 1.517 116.092 114.554 0.035 0.000 2.962 484 T HA -0.089 4.262 4.350 0.001 0.000 0.270 484 T C 2.100 176.803 174.700 0.004 0.000 1.088 484 T CA 0.425 62.532 62.100 0.012 0.000 1.127 484 T CB -0.135 68.730 68.868 -0.004 0.000 0.883 484 T HN 0.431 nan 8.240 nan 0.000 0.493 485 L N 0.032 121.266 121.223 0.019 0.000 2.465 485 L HA 0.190 4.531 4.340 0.001 0.000 0.224 485 L C 2.446 179.313 176.870 -0.005 0.000 1.145 485 L CA 0.474 55.332 54.840 0.031 0.000 0.834 485 L CB -0.579 41.532 42.059 0.087 0.000 0.944 485 L HN 0.266 nan 8.230 nan 0.000 0.451 486 I N 0.082 120.628 120.570 -0.040 0.000 2.208 486 I HA -0.308 3.863 4.170 0.001 0.000 0.245 486 I C 1.772 177.818 176.117 -0.119 0.000 1.097 486 I CA 1.326 62.539 61.300 -0.145 0.000 1.363 486 I CB -0.312 37.614 38.000 -0.122 0.000 1.051 486 I HN 0.315 nan 8.210 nan 0.000 0.413 487 D N 0.222 120.587 120.400 -0.058 0.000 2.348 487 D HA -0.069 4.572 4.640 0.001 0.000 0.216 487 D C 1.687 177.969 176.300 -0.030 0.000 0.970 487 D CA 1.314 55.289 54.000 -0.042 0.000 0.889 487 D CB 0.109 40.896 40.800 -0.022 0.000 0.912 487 D HN 0.414 nan 8.370 nan 0.000 0.524 488 S N -0.972 114.717 115.700 -0.019 0.000 2.780 488 S HA 0.074 4.545 4.470 0.001 0.000 0.248 488 S C 0.559 175.176 174.600 0.028 0.000 1.036 488 S CA -0.703 57.500 58.200 0.005 0.000 1.061 488 S CB -0.336 62.875 63.200 0.018 0.000 1.037 488 S HN 0.182 nan 8.310 nan 0.000 0.584 489 C N 4.042 123.344 119.300 0.003 0.000 2.555 489 C HA 0.486 4.947 4.460 0.001 0.000 0.385 489 C C -1.164 173.843 174.990 0.027 0.000 1.296 489 C CA -1.478 57.562 59.018 0.038 0.000 1.757 489 C CB 0.457 28.163 27.740 -0.057 0.000 2.445 489 C HN 0.351 nan 8.230 nan 0.000 0.571 490 P HA -0.082 nan 4.420 nan 0.000 0.218 490 P C 1.397 178.699 177.300 0.003 0.000 1.149 490 P CA 1.500 64.653 63.100 0.088 0.000 0.817 490 P CB 0.071 31.874 31.700 0.172 0.000 0.785 491 I N -1.494 119.030 120.570 -0.078 0.000 2.233 491 I HA -0.177 3.993 4.170 0.001 0.000 0.243 491 I C 2.139 178.140 176.117 -0.193 0.000 1.093 491 I CA 0.929 62.039 61.300 -0.317 0.000 1.380 491 I CB -0.574 37.127 38.000 -0.499 0.000 1.067 491 I HN -0.070 nan 8.210 nan 0.000 0.413 492 L N 1.152 122.277 121.223 -0.163 0.000 2.141 492 L HA -0.143 4.197 4.340 0.001 0.000 0.209 492 L C 2.052 178.861 176.870 -0.101 0.000 1.094 492 L CA 1.858 56.602 54.840 -0.161 0.000 0.763 492 L CB -0.610 41.252 42.059 -0.329 0.000 0.908 492 L HN 0.056 nan 8.230 nan 0.000 0.437 493 K N -0.987 119.367 120.400 -0.077 0.000 2.525 493 K HA -0.004 4.317 4.320 0.001 0.000 0.192 493 K C 1.614 178.201 176.600 -0.021 0.000 1.029 493 K CA 0.923 57.184 56.287 -0.042 0.000 1.029 493 K CB -0.167 32.318 32.500 -0.026 0.000 0.814 493 K HN 0.578 nan 8.250 nan 0.000 0.503 494 T N -1.232 113.306 114.554 -0.026 0.000 3.055 494 T HA 0.054 4.405 4.350 0.001 0.000 0.265 494 T C 0.882 175.589 174.700 0.012 0.000 1.111 494 T CA 0.178 62.280 62.100 0.003 0.000 1.118 494 T CB -0.229 68.647 68.868 0.012 0.000 0.909 494 T HN 0.006 nan 8.240 nan 0.000 0.501 495 I N 3.027 123.597 120.570 -0.000 0.000 2.452 495 I HA 0.182 4.352 4.170 0.001 0.000 0.287 495 I C -1.401 174.718 176.117 0.003 0.000 1.079 495 I CA -2.284 59.020 61.300 0.006 0.000 1.387 495 I CB 1.511 39.510 38.000 -0.002 0.000 1.404 495 I HN -0.006 nan 8.210 nan 0.000 0.522 496 P HA -0.120 nan 4.420 nan 0.000 0.211 496 P C 0.305 177.606 177.300 0.002 0.000 1.179 496 P CA 0.953 64.059 63.100 0.010 0.000 0.910 496 P CB 0.075 31.786 31.700 0.018 0.000 0.785 497 S N -1.048 114.650 115.700 -0.004 0.000 2.617 497 S HA 0.156 4.626 4.470 0.001 0.000 0.269 497 S C 1.229 175.825 174.600 -0.007 0.000 1.292 497 S CA -0.433 57.764 58.200 -0.005 0.000 1.010 497 S CB 1.414 64.608 63.200 -0.009 0.000 0.944 497 S HN -0.071 nan 8.310 nan 0.000 0.536 498 E N 1.061 121.259 120.200 -0.004 0.000 2.107 498 E HA -0.159 4.192 4.350 0.001 0.000 0.191 498 E C 2.230 178.831 176.600 0.001 0.000 0.982 498 E CA 1.795 58.193 56.400 -0.003 0.000 0.809 498 E CB -0.386 29.313 29.700 -0.001 0.000 0.756 498 E HN 0.892 nan 8.360 nan 0.000 0.459 499 Q N -0.364 119.437 119.800 0.001 0.000 2.170 499 Q HA -0.174 4.167 4.340 0.001 0.000 0.203 499 Q C 1.948 177.951 176.000 0.006 0.000 0.976 499 Q CA 1.127 56.932 55.803 0.004 0.000 0.858 499 Q CB -0.225 28.513 28.738 -0.001 0.000 0.907 499 Q HN 0.173 nan 8.270 nan 0.000 0.433 500 Q N 0.987 120.784 119.800 -0.004 0.000 2.123 500 Q HA -0.008 4.333 4.340 0.001 0.000 0.199 500 Q C 2.063 178.077 176.000 0.024 0.000 0.966 500 Q CA 1.158 56.957 55.803 -0.007 0.000 0.845 500 Q CB -0.021 28.692 28.738 -0.041 0.000 0.907 500 Q HN 0.496 nan 8.270 nan 0.000 0.439 501 R N 0.178 120.687 120.500 0.016 0.000 2.096 501 R HA -0.044 4.297 4.340 0.001 0.000 0.235 501 R C 2.211 178.542 176.300 0.053 0.000 1.127 501 R CA 0.980 57.092 56.100 0.019 0.000 0.968 501 R CB -0.126 30.163 30.300 -0.019 0.000 0.861 501 R HN 0.138 nan 8.270 nan 0.000 0.440 502 R N 0.149 120.679 120.500 0.050 0.000 2.235 502 R HA 0.043 4.383 4.340 0.001 0.000 0.213 502 R C 1.891 178.261 176.300 0.117 0.000 1.059 502 R CA 0.784 56.928 56.100 0.074 0.000 0.997 502 R CB -0.001 30.329 30.300 0.050 0.000 0.884 502 R HN 0.174 nan 8.270 nan 0.000 0.462 503 A N 0.635 123.523 122.820 0.112 0.000 2.209 503 A HA 0.005 4.325 4.320 0.001 0.000 0.212 503 A C 1.614 179.374 177.584 0.294 0.000 1.158 503 A CA 0.707 52.825 52.037 0.136 0.000 0.742 503 A CB -0.064 18.980 19.000 0.073 0.000 0.790 503 A HN 0.189 nan 8.150 nan 0.000 0.472 504 L N -0.375 121.045 121.223 0.327 0.000 2.769 504 L HA 0.353 4.694 4.340 0.001 0.000 0.240 504 L C -0.386 176.700 176.870 0.359 0.000 1.163 504 L CA -0.063 55.054 54.840 0.462 0.000 0.962 504 L CB 0.123 42.434 42.059 0.420 0.000 1.258 504 L HN 0.235 nan 8.230 nan 0.000 0.513 505 I N 0.885 121.635 120.570 0.301 0.000 2.321 505 I HA 0.320 4.491 4.170 0.001 0.000 0.291 505 I C 0.617 176.829 176.117 0.158 0.000 0.998 505 I CA -0.395 61.021 61.300 0.193 0.000 1.227 505 I CB 1.597 39.700 38.000 0.171 0.000 1.368 505 I HN -0.023 nan 8.210 nan 0.000 0.466 506 A N 8.015 130.802 122.820 -0.055 0.000 2.409 506 A HA 0.563 4.883 4.320 0.001 0.000 0.262 506 A C -0.283 177.447 177.584 0.242 0.000 1.113 506 A CA -0.255 51.760 52.037 -0.036 0.000 0.790 506 A CB 0.184 18.879 19.000 -0.508 0.000 1.046 506 A HN 0.703 nan 8.150 nan 0.000 0.496 507 L N 1.963 123.346 121.223 0.266 0.000 2.307 507 L HA 0.315 4.655 4.340 0.001 0.000 0.282 507 L C 0.891 177.877 176.870 0.193 0.000 1.051 507 L CA -0.487 54.500 54.840 0.245 0.000 0.804 507 L CB 1.239 43.378 42.059 0.132 0.000 1.197 507 L HN 0.866 nan 8.230 nan 0.000 0.431 508 E N 2.066 122.305 120.200 0.064 0.000 2.480 508 E HA -0.111 4.240 4.350 0.001 0.000 0.258 508 E C -0.791 175.742 176.600 -0.112 0.000 0.984 508 E CA -0.084 56.177 56.400 -0.232 0.000 0.930 508 E CB 0.598 30.234 29.700 -0.106 0.000 0.936 508 E HN 0.424 nan 8.360 nan 0.000 0.466 509 D N 4.865 125.212 120.400 -0.089 0.000 2.590 509 D HA 0.090 4.731 4.640 0.001 0.000 0.280 509 D C 0.723 176.859 176.300 -0.274 0.000 1.197 509 D CA -0.231 53.734 54.000 -0.058 0.000 0.967 509 D CB 0.293 41.164 40.800 0.118 0.000 0.987 509 D HN 0.521 nan 8.370 nan 0.000 0.508 510 K N -0.014 120.011 120.400 -0.624 0.000 2.074 510 K HA -0.143 4.177 4.320 0.001 0.000 0.209 510 K C 1.518 177.655 176.600 -0.772 0.000 1.048 510 K CA 1.244 56.743 56.287 -1.313 0.000 0.926 510 K CB 0.239 32.235 32.500 -0.839 0.000 0.713 510 K HN 0.067 nan 8.250 nan 0.000 0.444 511 S N 0.919 116.410 115.700 -0.348 0.000 2.469 511 S HA -0.026 4.445 4.470 0.001 0.000 0.238 511 S C 0.968 175.519 174.600 -0.081 0.000 0.998 511 S CA 0.762 58.858 58.200 -0.174 0.000 0.957 511 S CB -0.116 63.024 63.200 -0.099 0.000 0.764 511 S HN 0.359 nan 8.310 nan 0.000 0.514 512 N N 0.536 119.210 118.700 -0.043 0.000 2.235 512 N HA 0.176 4.916 4.740 0.001 0.000 0.209 512 N C -0.656 174.954 175.510 0.165 0.000 1.122 512 N CA 0.054 53.134 53.050 0.049 0.000 0.845 512 N CB 0.096 38.612 38.487 0.048 0.000 1.004 512 N HN 0.209 nan 8.380 nan 0.000 0.499 513 F N 1.258 121.170 119.950 -0.063 0.000 2.506 513 F HA 0.258 4.785 4.527 0.001 0.000 0.351 513 F C 1.174 176.947 175.800 -0.045 0.000 1.136 513 F CA -0.862 57.101 58.000 -0.061 0.000 1.298 513 F CB 0.427 39.395 39.000 -0.054 0.000 1.145 513 F HN -0.187 nan 8.300 nan 0.000 0.593 514 I N 3.767 124.408 120.570 0.118 0.000 2.328 514 I HA 0.123 4.294 4.170 0.001 0.000 0.287 514 I C 0.093 176.238 176.117 0.047 0.000 1.012 514 I CA -0.956 60.379 61.300 0.057 0.000 1.195 514 I CB 0.895 38.905 38.000 0.017 0.000 1.350 514 I HN 0.492 nan 8.210 nan 0.000 0.464 515 E N 6.787 127.021 120.200 0.056 0.000 2.653 515 E HA -0.140 4.210 4.350 0.001 0.000 0.264 515 E C 0.711 177.324 176.600 0.021 0.000 0.949 515 E CA 0.561 56.987 56.400 0.044 0.000 0.953 515 E CB 0.382 30.104 29.700 0.037 0.000 0.925 515 E HN 0.832 nan 8.360 nan 0.000 0.475 516 A N 2.488 125.316 122.820 0.015 0.000 2.771 516 A HA -0.284 4.036 4.320 0.001 0.000 0.294 516 A C 0.544 178.124 177.584 -0.007 0.000 1.500 516 A CA 1.843 53.881 52.037 0.002 0.000 0.829 516 A CB -1.553 17.451 19.000 0.006 0.000 0.998 516 A HN 0.827 nan 8.150 nan 0.000 0.526 517 D N -2.254 118.135 120.400 -0.017 0.000 2.845 517 D HA 0.310 4.950 4.640 0.001 0.000 0.155 517 D C 0.214 176.483 176.300 -0.052 0.000 1.490 517 D CA 1.162 55.148 54.000 -0.023 0.000 1.548 517 D CB 0.233 41.028 40.800 -0.009 0.000 1.523 517 D HN 0.475 nan 8.370 nan 0.000 0.233 518 S N -0.248 115.408 115.700 -0.073 0.000 2.569 518 S HA 0.651 5.122 4.470 0.001 0.000 0.280 518 S C -0.459 173.981 174.600 -0.266 0.000 1.111 518 S CA -0.726 57.396 58.200 -0.129 0.000 0.887 518 S CB 2.881 66.034 63.200 -0.079 0.000 1.095 518 S HN 0.135 nan 8.310 nan 0.000 0.476 519 R N -0.166 120.078 120.500 -0.426 0.000 2.606 519 R HA 0.762 5.103 4.340 0.001 0.000 0.249 519 R C -0.805 175.264 176.300 -0.386 0.000 1.127 519 R CA -0.552 54.966 56.100 -0.969 0.000 1.133 519 R CB 1.179 30.824 30.300 -1.093 0.000 1.243 519 R HN 0.634 nan 8.270 nan 0.000 0.558 520 C N 0.850 120.031 119.300 -0.198 0.000 2.880 520 C HA 0.586 5.046 4.460 0.001 0.000 0.320 520 C C -1.699 173.311 174.990 0.033 0.000 1.176 520 C CA -0.651 58.398 59.018 0.050 0.000 1.390 520 C CB 0.601 28.380 27.740 0.065 0.000 1.846 520 C HN 0.725 nan 8.230 nan 0.000 0.478 521 Y N 2.663 123.040 120.300 0.129 0.000 2.446 521 Y HA 0.696 5.246 4.550 0.000 0.000 0.345 521 Y C 0.173 176.159 175.900 0.143 0.000 0.984 521 Y CA -0.474 57.714 58.100 0.147 0.000 1.058 521 Y CB 1.259 39.788 38.460 0.115 0.000 1.220 521 Y HN 0.676 nan 8.280 nan 0.000 0.455 522 R N 2.835 123.484 120.500 0.248 0.000 2.338 522 R HA 0.568 4.908 4.340 0.001 0.000 0.317 522 R C -2.294 174.067 176.300 0.102 0.000 0.968 522 R CA -0.653 55.520 56.100 0.122 0.000 0.849 522 R CB 0.339 30.672 30.300 0.056 0.000 1.128 522 R HN 0.537 nan 8.270 nan 0.000 0.448 523 F N 3.797 123.627 119.950 -0.200 0.000 2.671 523 F HA 0.403 4.930 4.527 0.000 0.000 0.332 523 F C -1.466 174.263 175.800 -0.119 0.000 1.189 523 F CA -1.017 56.834 58.000 -0.248 0.000 0.988 523 F CB 1.506 40.144 39.000 -0.604 0.000 1.258 523 F HN 0.566 nan 8.300 nan 0.000 0.471 524 D N 6.278 126.298 120.400 -0.634 0.000 2.163 524 D HA 0.544 5.185 4.640 0.001 0.000 0.248 524 D C -0.305 175.531 176.300 -0.774 0.000 1.035 524 D CA 0.117 53.837 54.000 -0.468 0.000 0.872 524 D CB 2.251 42.934 40.800 -0.195 0.000 1.183 524 D HN 0.417 nan 8.370 nan 0.000 0.445 525 I N 0.796 121.096 120.570 -0.450 0.000 2.474 525 I HA 0.278 4.449 4.170 0.001 0.000 0.294 525 I C -0.132 175.906 176.117 -0.132 0.000 1.005 525 I CA -0.576 60.513 61.300 -0.351 0.000 1.113 525 I CB 2.118 39.934 38.000 -0.306 0.000 1.289 525 I HN 0.035 nan 8.210 nan 0.000 0.436 526 T N 6.595 121.104 114.554 -0.075 0.000 2.786 526 T HA 0.607 4.957 4.350 0.001 0.000 0.283 526 T C -0.159 174.546 174.700 0.008 0.000 0.992 526 T CA -0.464 61.617 62.100 -0.033 0.000 0.954 526 T CB 1.106 69.944 68.868 -0.049 0.000 0.934 526 T HN 0.263 nan 8.240 nan 0.000 0.440 527 L N 2.088 123.323 121.223 0.020 0.000 2.331 527 L HA 0.608 4.949 4.340 0.001 0.000 0.268 527 L C 0.838 177.731 176.870 0.038 0.000 1.015 527 L CA -1.407 53.456 54.840 0.039 0.000 0.807 527 L CB 1.096 43.185 42.059 0.050 0.000 1.293 527 L HN 0.412 nan 8.230 nan 0.000 0.451 528 R N -0.266 120.271 120.500 0.062 0.000 2.694 528 R HA 0.400 4.741 4.340 0.001 0.000 0.268 528 R C -0.040 176.421 176.300 0.267 0.000 1.061 528 R CA -0.030 56.141 56.100 0.117 0.000 1.133 528 R CB 0.497 30.875 30.300 0.130 0.000 1.020 528 R HN 0.792 nan 8.270 nan 0.000 0.475 529 G N 0.965 109.891 108.800 0.209 0.000 2.481 529 G HA2 0.447 4.407 3.960 0.001 0.000 0.315 529 G HA3 0.447 4.407 3.960 0.001 0.000 0.315 529 G C -0.858 174.157 174.900 0.192 0.000 1.231 529 G CA -0.861 44.381 45.100 0.236 0.000 0.968 529 G HN 0.405 nan 8.290 nan 0.000 0.482 530 R N 0.208 120.574 120.500 -0.224 0.000 2.459 530 R HA 0.431 4.771 4.340 0.001 0.000 0.281 530 R C 0.072 176.420 176.300 0.080 0.000 1.050 530 R CA -0.524 55.384 56.100 -0.321 0.000 1.055 530 R CB 1.473 31.393 30.300 -0.633 0.000 1.045 530 R HN 0.477 nan 8.270 nan 0.000 0.495 531 R N 0.634 121.199 120.500 0.109 0.000 2.532 531 R HA 0.467 4.808 4.340 0.001 0.000 0.272 531 R C -0.357 176.048 176.300 0.176 0.000 1.032 531 R CA -0.656 55.476 56.100 0.053 0.000 1.089 531 R CB 1.134 31.468 30.300 0.057 0.000 1.098 531 R HN 0.563 nan 8.270 nan 0.000 0.526 532 A N 1.073 123.927 122.820 0.057 0.000 2.293 532 A HA 0.438 4.759 4.320 0.001 0.000 0.302 532 A C -0.379 177.102 177.584 -0.172 0.000 1.119 532 A CA -0.384 51.541 52.037 -0.187 0.000 0.823 532 A CB 0.986 19.787 19.000 -0.332 0.000 1.097 532 A HN 0.603 nan 8.150 nan 0.000 0.491 533 T N 1.194 115.519 114.554 -0.382 0.000 2.824 533 T HA 0.491 4.842 4.350 0.001 0.000 0.280 533 T C -0.492 173.844 174.700 -0.607 0.000 0.995 533 T CA 0.309 62.253 62.100 -0.260 0.000 1.009 533 T CB 0.471 69.251 68.868 -0.147 0.000 0.955 533 T HN 0.521 nan 8.240 nan 0.000 0.452 534 Y N 0.723 120.905 120.300 -0.197 0.000 2.471 534 Y HA 0.422 4.973 4.550 0.001 0.000 0.249 534 Y C 0.122 175.483 175.900 -0.898 0.000 1.116 534 Y CA -0.404 57.381 58.100 -0.525 0.000 1.240 534 Y CB 0.427 38.519 38.460 -0.614 0.000 1.251 534 Y HN 0.566 nan 8.280 nan 0.000 0.527 535 F N -0.628 119.353 119.950 0.052 0.000 3.255 535 F HA 0.388 4.916 4.527 0.001 0.000 0.204 535 F C 0.286 176.086 175.800 0.000 0.000 1.613 535 F CA -1.413 56.605 58.000 0.031 0.000 0.925 535 F CB -0.460 38.565 39.000 0.042 0.000 1.893 535 F HN -0.475 nan 8.300 nan 0.000 0.306 536 E N 1.112 121.452 120.200 0.234 0.000 2.502 536 E HA 0.041 4.391 4.350 0.001 0.000 0.261 536 E C -0.750 175.894 176.600 0.073 0.000 0.974 536 E CA 0.232 56.699 56.400 0.112 0.000 0.936 536 E CB -0.104 29.653 29.700 0.095 0.000 0.926 536 E HN 0.310 nan 8.360 nan 0.000 0.459 537 N N 2.271 120.993 118.700 0.036 0.000 2.816 537 N HA 0.134 4.874 4.740 0.001 0.000 0.236 537 N C -0.804 174.725 175.510 0.032 0.000 1.076 537 N CA -0.175 52.888 53.050 0.021 0.000 0.902 537 N CB 0.539 39.022 38.487 -0.007 0.000 1.149 537 N HN 0.284 nan 8.380 nan 0.000 0.506 538 D N 1.482 121.909 120.400 0.044 0.000 2.277 538 D HA -0.062 4.579 4.640 0.001 0.000 0.208 538 D C 1.690 178.018 176.300 0.047 0.000 0.962 538 D CA 0.209 54.236 54.000 0.044 0.000 0.865 538 D CB 0.153 40.982 40.800 0.049 0.000 0.939 538 D HN 0.408 nan 8.370 nan 0.000 0.510 539 L N -0.099 121.155 121.223 0.053 0.000 2.151 539 L HA -0.133 4.208 4.340 0.001 0.000 0.215 539 L C 0.890 177.791 176.870 0.052 0.000 1.084 539 L CA 1.490 56.367 54.840 0.061 0.000 0.764 539 L CB -0.248 41.854 42.059 0.072 0.000 0.891 539 L HN -0.047 nan 8.230 nan 0.000 0.435 540 T N 0.000 114.579 114.554 0.041 0.000 3.816 540 T HA 0.000 4.351 4.350 0.001 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