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 2bux_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 0.000 175.690 176.117 -0.711 0.000 1.063 303 I CA 0.000 60.954 61.300 -0.577 0.000 1.566 303 I CB 0.000 37.557 38.000 -0.738 0.000 1.214 304 I N 4.626 124.766 120.570 -0.717 0.000 2.315 304 I HA 0.259 4.430 4.170 0.001 0.000 0.291 304 I C -0.602 175.127 176.117 -0.647 0.000 1.006 304 I CA -0.177 60.804 61.300 -0.532 0.000 1.265 304 I CB 0.744 38.531 38.000 -0.356 0.000 1.387 304 I HN 0.402 nan 8.210 nan 0.000 0.475 305 W N 4.821 126.039 121.300 -0.136 0.000 2.261 305 W HA 0.539 5.199 4.660 0.000 0.000 0.323 305 W C 0.948 177.402 176.519 -0.109 0.000 1.243 305 W CA -0.172 57.094 57.345 -0.132 0.000 1.210 305 W CB 0.932 30.328 29.460 -0.105 0.000 1.149 305 W HN 0.537 nan 8.180 nan 0.000 0.562 306 G N 0.505 109.395 108.800 0.150 0.000 3.019 306 G HA2 0.662 4.622 3.960 0.001 0.000 0.152 306 G HA3 0.662 4.622 3.960 0.001 0.000 0.152 306 G C -0.773 174.178 174.900 0.085 0.000 1.320 306 G CA -0.534 44.615 45.100 0.082 0.000 1.013 306 G HN 0.678 nan 8.290 nan 0.000 0.593 307 A N -1.632 121.236 122.820 0.079 0.000 2.257 307 A HA 0.652 4.973 4.320 0.001 0.000 0.289 307 A C -0.935 176.672 177.584 0.038 0.000 1.095 307 A CA -0.491 51.603 52.037 0.095 0.000 0.836 307 A CB 0.141 19.223 19.000 0.136 0.000 1.111 307 A HN 0.449 nan 8.150 nan 0.000 0.497 308 Y N 0.260 120.640 120.300 0.135 0.000 2.397 308 Y HA 0.352 4.902 4.550 0.000 0.000 0.335 308 Y C 1.253 177.245 175.900 0.153 0.000 1.213 308 Y CA 0.875 59.060 58.100 0.142 0.000 1.391 308 Y CB 0.592 39.106 38.460 0.089 0.000 1.293 308 Y HN 0.813 nan 8.280 nan 0.000 0.557 309 A N 3.376 126.383 122.820 0.312 0.000 2.507 309 A HA 0.026 4.347 4.320 0.001 0.000 0.235 309 A C 0.242 177.944 177.584 0.197 0.000 1.070 309 A CA -0.509 51.682 52.037 0.257 0.000 0.768 309 A CB -0.026 19.131 19.000 0.262 0.000 1.011 309 A HN 0.807 nan 8.150 nan 0.000 0.502 310 Q N 0.612 120.503 119.800 0.152 0.000 2.315 310 Q HA 0.072 4.413 4.340 0.001 0.000 0.289 310 Q C 0.443 176.501 176.000 0.095 0.000 1.044 310 Q CA 0.008 55.879 55.803 0.113 0.000 0.920 310 Q CB 0.373 29.169 28.738 0.097 0.000 1.214 310 Q HN 0.695 nan 8.270 nan 0.000 0.392 311 R N 3.524 124.068 120.500 0.073 0.000 2.491 311 R HA -0.003 4.338 4.340 0.001 0.000 0.283 311 R C -0.601 175.755 176.300 0.094 0.000 1.072 311 R CA 0.173 56.316 56.100 0.072 0.000 1.048 311 R CB 0.380 30.684 30.300 0.007 0.000 0.983 311 R HN 0.752 nan 8.270 nan 0.000 0.450 312 N N 2.411 121.189 118.700 0.131 0.000 2.469 312 N HA -0.011 4.730 4.740 0.001 0.000 0.239 312 N C 0.794 176.407 175.510 0.172 0.000 1.053 312 N CA -0.333 52.785 53.050 0.113 0.000 0.937 312 N CB 0.915 39.445 38.487 0.070 0.000 1.163 312 N HN 0.771 nan 8.380 nan 0.000 0.509 313 T N 0.476 115.108 114.554 0.130 0.000 2.929 313 T HA -0.148 4.202 4.350 0.001 0.000 0.271 313 T C 1.038 175.814 174.700 0.127 0.000 1.085 313 T CA 1.113 63.296 62.100 0.139 0.000 1.125 313 T CB -0.155 68.761 68.868 0.079 0.000 0.874 313 T HN 0.550 nan 8.240 nan 0.000 0.494 314 E N 0.981 121.230 120.200 0.082 0.000 2.478 314 E HA -0.027 4.324 4.350 0.001 0.000 0.198 314 E C 1.038 177.651 176.600 0.022 0.000 1.046 314 E CA 0.560 56.991 56.400 0.051 0.000 0.870 314 E CB 0.040 29.762 29.700 0.036 0.000 0.818 314 E HN 0.498 nan 8.360 nan 0.000 0.527 315 D N -0.497 119.903 120.400 0.000 0.000 2.340 315 D HA 0.059 4.699 4.640 0.001 0.000 0.217 315 D C 0.096 176.209 176.300 -0.311 0.000 1.081 315 D CA 0.407 54.324 54.000 -0.140 0.000 0.842 315 D CB 0.311 40.993 40.800 -0.196 0.000 0.934 315 D HN 0.180 nan 8.370 nan 0.000 0.511 316 H N -0.532 118.549 119.070 0.018 0.000 2.907 316 H HA 0.332 4.889 4.556 0.001 0.000 0.361 316 H C -2.252 173.089 175.328 0.022 0.000 1.194 316 H CA -1.608 54.450 56.048 0.018 0.000 1.152 316 H CB 1.981 31.749 29.762 0.011 0.000 1.867 316 H HN -0.154 nan 8.280 nan 0.000 0.561 317 P HA 0.123 nan 4.420 nan 0.000 0.274 317 P C -2.484 174.879 177.300 0.105 0.000 1.237 317 P CA -1.179 61.986 63.100 0.108 0.000 0.793 317 P CB 0.301 32.059 31.700 0.097 0.000 0.977 318 P HA 0.192 nan 4.420 nan 0.000 0.278 318 P C 0.372 177.723 177.300 0.085 0.000 1.258 318 P CA -0.399 62.752 63.100 0.085 0.000 0.811 318 P CB 0.873 32.627 31.700 0.089 0.000 1.063 319 A N 1.322 124.195 122.820 0.088 0.000 1.873 319 A HA -0.147 4.173 4.320 0.001 0.000 0.215 319 A C 0.916 178.573 177.584 0.121 0.000 1.186 319 A CA 1.151 53.239 52.037 0.085 0.000 0.616 319 A CB -1.328 17.716 19.000 0.073 0.000 0.823 319 A HN 0.639 nan 8.150 nan 0.000 0.442 320 Y N 0.466 120.773 120.300 0.012 0.000 2.452 320 Y HA 0.471 5.021 4.550 0.001 0.000 0.348 320 Y C -0.040 175.877 175.900 0.029 0.000 0.985 320 Y CA -1.005 57.099 58.100 0.007 0.000 1.214 320 Y CB 0.302 38.764 38.460 0.003 0.000 1.136 320 Y HN 0.266 nan 8.280 nan 0.000 0.523 321 A N 9.460 132.035 122.820 -0.409 0.000 2.702 321 A HA 0.385 4.706 4.320 0.001 0.000 0.305 321 A C -2.082 175.275 177.584 -0.377 0.000 1.213 321 A CA -1.360 50.500 52.037 -0.295 0.000 0.745 321 A CB 0.568 19.551 19.000 -0.028 0.000 1.161 321 A HN 0.611 nan 8.150 nan 0.000 0.445 322 P HA -0.200 nan 4.420 nan 0.000 0.218 322 P C 1.507 178.730 177.300 -0.127 0.000 1.146 322 P CA 2.126 64.998 63.100 -0.380 0.000 0.820 322 P CB 0.115 31.622 31.700 -0.321 0.000 0.778 323 G N -2.110 106.654 108.800 -0.059 0.000 2.534 323 G HA2 -0.200 3.760 3.960 0.001 0.000 0.217 323 G HA3 -0.200 3.760 3.960 0.001 0.000 0.217 323 G C 0.227 175.197 174.900 0.116 0.000 1.128 323 G CA 0.094 45.202 45.100 0.014 0.000 0.784 323 G HN 0.261 nan 8.290 nan 0.000 0.542 324 Y N 1.870 122.158 120.300 -0.020 0.000 2.717 324 Y HA 0.433 4.983 4.550 0.001 0.000 0.329 324 Y C 1.299 177.215 175.900 0.027 0.000 1.017 324 Y CA -1.996 56.148 58.100 0.073 0.000 1.275 324 Y CB 0.218 38.725 38.460 0.078 0.000 1.109 324 Y HN 0.003 nan 8.280 nan 0.000 0.511 325 K N 1.593 122.080 120.400 0.145 0.000 2.074 325 K HA -0.153 4.167 4.320 0.001 0.000 0.209 325 K C 1.540 178.083 176.600 -0.094 0.000 1.048 325 K CA 2.121 58.405 56.287 -0.004 0.000 0.926 325 K CB 0.057 32.560 32.500 0.004 0.000 0.713 325 K HN 0.535 nan 8.250 nan 0.000 0.444 326 T N 0.856 115.319 114.554 -0.151 0.000 2.881 326 T HA -0.134 4.216 4.350 0.001 0.000 0.270 326 T C 2.022 176.520 174.700 -0.336 0.000 1.068 326 T CA 1.561 63.531 62.100 -0.216 0.000 1.131 326 T CB -0.254 68.508 68.868 -0.176 0.000 0.871 326 T HN 0.402 nan 8.240 nan 0.000 0.479 327 S N 1.154 116.530 115.700 -0.541 0.000 2.447 327 S HA -0.061 4.409 4.470 0.001 0.000 0.233 327 S C 2.090 176.634 174.600 -0.093 0.000 1.006 327 S CA 0.545 58.542 58.200 -0.337 0.000 0.957 327 S CB -0.793 62.214 63.200 -0.321 0.000 0.773 327 S HN 0.321 nan 8.310 nan 0.000 0.507 328 V N 1.778 121.658 119.914 -0.057 0.000 2.332 328 V HA -0.103 4.018 4.120 0.001 0.000 0.248 328 V C 2.246 178.409 176.094 0.114 0.000 1.055 328 V CA 1.837 64.215 62.300 0.129 0.000 1.038 328 V CB -0.681 31.201 31.823 0.099 0.000 0.651 328 V HN 0.545 nan 8.190 nan 0.000 0.450 329 L N -0.963 120.277 121.223 0.028 0.000 2.640 329 L HA 0.222 4.562 4.340 0.001 0.000 0.230 329 L C 1.476 178.344 176.870 -0.003 0.000 1.123 329 L CA 0.273 55.120 54.840 0.012 0.000 0.900 329 L CB 0.033 42.091 42.059 -0.001 0.000 1.146 329 L HN 0.185 nan 8.230 nan 0.000 0.484 330 R N -0.248 120.243 120.500 -0.014 0.000 2.700 330 R HA 0.188 4.529 4.340 0.001 0.000 0.399 330 R C -0.210 176.086 176.300 -0.007 0.000 1.115 330 R CA -0.102 55.984 56.100 -0.024 0.000 1.058 330 R CB 0.814 31.081 30.300 -0.055 0.000 1.389 330 R HN 0.109 nan 8.270 nan 0.000 0.582 331 S N 0.325 116.041 115.700 0.027 0.000 2.532 331 S HA 0.566 5.037 4.470 0.001 0.000 0.299 331 S C -2.376 172.239 174.600 0.025 0.000 1.105 331 S CA -1.539 56.690 58.200 0.047 0.000 1.018 331 S CB 2.028 65.306 63.200 0.130 0.000 1.021 331 S HN -0.046 nan 8.310 nan 0.000 0.483 332 P HA 0.202 nan 4.420 nan 0.000 0.268 332 P C 0.299 177.586 177.300 -0.021 0.000 1.205 332 P CA -0.465 62.632 63.100 -0.005 0.000 0.771 332 P CB 0.897 32.596 31.700 -0.002 0.000 0.858 333 K N 2.107 122.483 120.400 -0.039 0.000 2.262 333 K HA 0.028 4.348 4.320 0.001 0.000 0.200 333 K C 0.513 177.087 176.600 -0.043 0.000 1.049 333 K CA 0.287 56.535 56.287 -0.065 0.000 0.979 333 K CB 0.081 32.537 32.500 -0.073 0.000 0.773 333 K HN 0.270 nan 8.250 nan 0.000 0.474 334 N N 1.425 120.110 118.700 -0.026 0.000 2.513 334 N HA 0.147 4.887 4.740 0.001 0.000 0.274 334 N C -0.591 174.915 175.510 -0.008 0.000 1.189 334 N CA 0.157 53.197 53.050 -0.016 0.000 0.975 334 N CB 1.416 39.896 38.487 -0.011 0.000 1.157 334 N HN 0.325 nan 8.380 nan 0.000 0.465 335 A N 1.604 124.422 122.820 -0.003 0.000 2.425 335 A HA 0.243 4.563 4.320 0.001 0.000 0.242 335 A C 0.607 178.195 177.584 0.006 0.000 1.077 335 A CA -0.318 51.722 52.037 0.004 0.000 0.781 335 A CB 0.055 19.060 19.000 0.007 0.000 1.020 335 A HN 0.629 nan 8.150 nan 0.000 0.494 336 L N 1.312 122.540 121.223 0.008 0.000 2.461 336 L HA 0.147 4.487 4.340 0.001 0.000 0.272 336 L C -0.017 176.860 176.870 0.011 0.000 1.197 336 L CA 0.189 55.034 54.840 0.007 0.000 0.836 336 L CB 0.257 42.319 42.059 0.004 0.000 1.105 336 L HN 0.526 nan 8.230 nan 0.000 0.477 337 I N 1.971 122.549 120.570 0.013 0.000 2.304 337 I HA 0.105 4.275 4.170 0.001 0.000 0.291 337 I C 0.250 176.380 176.117 0.021 0.000 1.018 337 I CA 0.040 61.350 61.300 0.017 0.000 1.260 337 I CB 1.292 39.301 38.000 0.016 0.000 1.390 337 I HN 0.579 nan 8.210 nan 0.000 0.475 338 S N 7.439 123.154 115.700 0.024 0.000 2.545 338 S HA 0.551 5.021 4.470 0.001 0.000 0.275 338 S C -0.109 174.513 174.600 0.036 0.000 1.299 338 S CA -0.529 57.690 58.200 0.031 0.000 1.048 338 S CB 0.819 64.039 63.200 0.034 0.000 0.938 338 S HN 0.508 nan 8.310 nan 0.000 0.496 339 I N -0.337 120.259 120.570 0.043 0.000 2.846 339 I HA 0.899 5.069 4.170 0.001 0.000 0.307 339 I C -0.188 175.964 176.117 0.058 0.000 1.053 339 I CA -1.529 59.799 61.300 0.047 0.000 1.050 339 I CB 1.702 39.731 38.000 0.048 0.000 1.239 339 I HN 0.551 nan 8.210 nan 0.000 0.439 340 A N 3.477 126.331 122.820 0.058 0.000 2.401 340 A HA 0.338 4.659 4.320 0.001 0.000 0.259 340 A C 0.068 177.698 177.584 0.077 0.000 1.103 340 A CA -0.365 51.713 52.037 0.067 0.000 0.789 340 A CB 0.060 19.095 19.000 0.058 0.000 1.035 340 A HN 0.846 nan 8.150 nan 0.000 0.491 341 E N 0.619 120.877 120.200 0.096 0.000 2.404 341 E HA 0.354 4.705 4.350 0.001 0.000 0.261 341 E C 0.557 177.216 176.600 0.098 0.000 1.074 341 E CA 0.502 56.969 56.400 0.112 0.000 0.917 341 E CB 0.709 30.502 29.700 0.156 0.000 0.965 341 E HN 0.808 nan 8.360 nan 0.000 0.433 342 T N -1.528 113.085 114.554 0.098 0.000 2.773 342 T HA 0.297 4.648 4.350 0.001 0.000 0.278 342 T C 1.111 175.865 174.700 0.091 0.000 1.011 342 T CA -0.861 61.288 62.100 0.081 0.000 1.014 342 T CB 0.353 69.257 68.868 0.060 0.000 1.293 342 T HN 0.377 nan 8.240 nan 0.000 0.554 343 L N 0.648 121.914 121.223 0.072 0.000 2.189 343 L HA -0.118 4.222 4.340 0.001 0.000 0.214 343 L C 2.931 179.840 176.870 0.066 0.000 1.097 343 L CA 1.367 56.250 54.840 0.072 0.000 0.764 343 L CB -0.748 41.340 42.059 0.050 0.000 0.900 343 L HN 0.733 nan 8.230 nan 0.000 0.436 344 S N -0.308 115.422 115.700 0.050 0.000 2.382 344 S HA -0.176 4.295 4.470 0.001 0.000 0.228 344 S C 1.743 176.390 174.600 0.079 0.000 1.027 344 S CA 1.353 59.568 58.200 0.025 0.000 0.991 344 S CB -0.096 63.109 63.200 0.010 0.000 0.823 344 S HN 0.442 nan 8.310 nan 0.000 0.469 345 E N 0.553 120.834 120.200 0.135 0.000 2.318 345 E HA 0.025 4.376 4.350 0.001 0.000 0.193 345 E C 1.836 178.564 176.600 0.213 0.000 0.998 345 E CA 0.403 56.920 56.400 0.196 0.000 0.859 345 E CB -0.019 29.782 29.700 0.168 0.000 0.812 345 E HN 0.516 nan 8.360 nan 0.000 0.492 346 V N -1.536 118.511 119.914 0.222 0.000 3.647 346 V HA 0.214 4.335 4.120 0.001 0.000 0.279 346 V C 0.724 176.963 176.094 0.241 0.000 1.314 346 V CA 0.459 62.951 62.300 0.319 0.000 1.125 346 V CB -0.679 31.323 31.823 0.299 0.000 0.907 346 V HN 0.127 nan 8.190 nan 0.000 0.434 347 T N -1.516 113.134 114.554 0.159 0.000 2.952 347 T HA 0.907 5.258 4.350 0.001 0.000 0.286 347 T C -0.268 174.489 174.700 0.095 0.000 1.024 347 T CA 0.002 62.164 62.100 0.104 0.000 1.029 347 T CB 2.065 70.967 68.868 0.057 0.000 1.094 347 T HN 1.306 nan 8.240 nan 0.000 0.515 348 A N 1.235 124.071 122.820 0.027 0.000 2.586 348 A HA 0.844 5.165 4.320 0.001 0.000 0.290 348 A C -2.926 174.579 177.584 -0.132 0.000 1.086 348 A CA -1.452 50.605 52.037 0.034 0.000 0.665 348 A CB 0.296 19.371 19.000 0.125 0.000 1.279 348 A HN 0.801 nan 8.150 nan 0.000 0.423 349 P HA 0.435 nan 4.420 nan 0.000 0.276 349 P C -1.185 175.801 177.300 -0.523 0.000 1.252 349 P CA 0.001 62.910 63.100 -0.317 0.000 0.802 349 P CB 0.488 31.950 31.700 -0.396 0.000 1.035 350 H N 0.345 119.180 119.070 -0.391 0.000 2.495 350 H HA 0.389 4.945 4.556 0.001 0.000 0.348 350 H C -0.722 174.319 175.328 -0.477 0.000 1.113 350 H CA -0.183 55.710 56.048 -0.259 0.000 1.195 350 H CB 0.999 30.704 29.762 -0.095 0.000 1.521 350 H HN 0.307 nan 8.280 nan 0.000 0.509 351 F N 1.293 121.376 119.950 0.222 0.000 2.449 351 F HA 0.161 4.688 4.527 0.001 0.000 0.342 351 F C 0.635 176.597 175.800 0.271 0.000 1.127 351 F CA -0.853 57.288 58.000 0.234 0.000 0.975 351 F CB 1.561 40.731 39.000 0.283 0.000 1.146 351 F HN 0.354 nan 8.300 nan 0.000 0.444 352 S N 1.571 117.498 115.700 0.379 0.000 2.545 352 S HA 0.509 4.980 4.470 0.001 0.000 0.275 352 S C 1.005 175.849 174.600 0.407 0.000 1.299 352 S CA -0.377 58.002 58.200 0.297 0.000 1.048 352 S CB 1.657 64.966 63.200 0.181 0.000 0.938 352 S HN 0.833 nan 8.310 nan 0.000 0.496 353 A N 2.269 125.249 122.820 0.267 0.000 1.986 353 A HA -0.163 4.158 4.320 0.001 0.000 0.220 353 A C 1.748 179.530 177.584 0.330 0.000 1.171 353 A CA 1.763 53.934 52.037 0.225 0.000 0.640 353 A CB -0.898 18.143 19.000 0.070 0.000 0.811 353 A HN 0.894 nan 8.150 nan 0.000 0.451 354 D N -0.010 120.530 120.400 0.233 0.000 2.158 354 D HA -0.170 4.471 4.640 0.001 0.000 0.197 354 D C 1.714 178.121 176.300 0.179 0.000 0.995 354 D CA 1.571 55.676 54.000 0.174 0.000 0.846 354 D CB -0.288 40.584 40.800 0.121 0.000 0.941 354 D HN 0.558 nan 8.370 nan 0.000 0.456 355 K N -0.455 120.069 120.400 0.207 0.000 2.365 355 K HA -0.011 4.310 4.320 0.001 0.000 0.199 355 K C 0.513 177.085 176.600 -0.046 0.000 1.045 355 K CA 0.168 56.485 56.287 0.051 0.000 0.962 355 K CB 0.009 32.491 32.500 -0.029 0.000 0.759 355 K HN 0.104 nan 8.250 nan 0.000 0.469 356 F N 0.851 120.833 119.950 0.054 0.000 2.399 356 F HA 0.222 4.749 4.527 0.001 0.000 0.342 356 F C 1.408 177.231 175.800 0.040 0.000 1.106 356 F CA -0.842 57.184 58.000 0.043 0.000 1.196 356 F CB 0.795 39.823 39.000 0.047 0.000 1.163 356 F HN -0.065 nan 8.300 nan 0.000 0.547 357 G N 2.173 111.070 108.800 0.162 0.000 2.528 357 G HA2 0.330 4.291 3.960 0.001 0.000 0.289 357 G HA3 0.330 4.291 3.960 0.001 0.000 0.289 357 G C -1.729 173.251 174.900 0.133 0.000 1.192 357 G CA -1.150 44.019 45.100 0.115 0.000 0.921 357 G HN 0.464 nan 8.290 nan 0.000 0.512 358 P HA -0.002 nan 4.420 nan 0.000 0.223 358 P C 0.801 178.159 177.300 0.095 0.000 1.151 358 P CA 0.998 64.154 63.100 0.094 0.000 0.787 358 P CB 0.411 32.154 31.700 0.073 0.000 0.788 359 K N -0.365 120.090 120.400 0.090 0.000 2.437 359 K HA 0.072 4.393 4.320 0.001 0.000 0.205 359 K C 0.635 177.296 176.600 0.101 0.000 1.026 359 K CA -0.099 56.243 56.287 0.091 0.000 1.153 359 K CB 0.095 32.641 32.500 0.076 0.000 0.863 359 K HN -0.056 nan 8.250 nan 0.000 0.502 360 D N 1.801 122.274 120.400 0.122 0.000 2.218 360 D HA -0.147 4.493 4.640 0.001 0.000 0.204 360 D C 1.152 177.524 176.300 0.120 0.000 0.976 360 D CA 1.111 55.188 54.000 0.128 0.000 0.853 360 D CB 0.029 40.957 40.800 0.213 0.000 0.939 360 D HN 0.320 nan 8.370 nan 0.000 0.481 361 N N -0.016 118.767 118.700 0.139 0.000 2.238 361 N HA -0.047 4.693 4.740 0.001 0.000 0.222 361 N C -0.771 174.869 175.510 0.217 0.000 1.133 361 N CA -0.028 53.122 53.050 0.167 0.000 0.854 361 N CB 0.458 39.059 38.487 0.191 0.000 1.041 361 N HN -0.122 nan 8.380 nan 0.000 0.510 362 D N 0.790 121.290 120.400 0.167 0.000 2.408 362 D HA 0.217 4.858 4.640 0.001 0.000 0.261 362 D C 0.478 176.871 176.300 0.155 0.000 1.190 362 D CA -0.550 53.554 54.000 0.174 0.000 0.910 362 D CB 0.825 41.704 40.800 0.132 0.000 1.097 362 D HN -0.106 nan 8.370 nan 0.000 0.522 363 L N 3.211 124.554 121.223 0.200 0.000 2.465 363 L HA 0.110 4.450 4.340 0.001 0.000 0.224 363 L C 2.150 179.150 176.870 0.216 0.000 1.145 363 L CA 0.723 55.645 54.840 0.136 0.000 0.834 363 L CB -0.308 41.862 42.059 0.185 0.000 0.944 363 L HN 0.541 nan 8.230 nan 0.000 0.451 364 I N -1.265 119.452 120.570 0.246 0.000 2.286 364 I HA -0.239 3.931 4.170 0.001 0.000 0.245 364 I C 1.885 178.110 176.117 0.179 0.000 1.104 364 I CA 1.339 62.785 61.300 0.242 0.000 1.397 364 I CB -0.048 38.053 38.000 0.168 0.000 1.072 364 I HN 0.199 nan 8.210 nan 0.000 0.417 365 L N 0.679 121.981 121.223 0.132 0.000 2.556 365 L HA 0.031 4.372 4.340 0.001 0.000 0.226 365 L C 1.841 178.764 176.870 0.090 0.000 1.089 365 L CA 0.141 55.041 54.840 0.100 0.000 0.864 365 L CB -0.468 41.640 42.059 0.080 0.000 1.067 365 L HN 0.345 nan 8.230 nan 0.000 0.477 366 N N -0.363 118.393 118.700 0.093 0.000 2.573 366 N HA -0.258 4.482 4.740 0.001 0.000 0.187 366 N C 0.871 176.466 175.510 0.143 0.000 1.107 366 N CA 1.179 54.283 53.050 0.090 0.000 0.918 366 N CB -0.166 38.365 38.487 0.073 0.000 0.966 366 N HN 0.374 nan 8.380 nan 0.000 0.448 367 Y N -0.260 120.017 120.300 -0.039 0.000 2.779 367 Y HA 0.538 5.089 4.550 0.001 0.000 0.251 367 Y C -0.105 175.793 175.900 -0.004 0.000 1.145 367 Y CA -0.945 57.128 58.100 -0.045 0.000 1.201 367 Y CB 0.252 38.647 38.460 -0.109 0.000 1.281 367 Y HN 0.189 nan 8.280 nan 0.000 0.563 368 A N 1.342 124.194 122.820 0.052 0.000 2.404 368 A HA 0.404 4.724 4.320 0.001 0.000 0.273 368 A C 0.578 178.138 177.584 -0.041 0.000 1.144 368 A CA -0.233 51.826 52.037 0.037 0.000 0.806 368 A CB 0.478 19.516 19.000 0.063 0.000 1.080 368 A HN 0.277 nan 8.150 nan 0.000 0.509 369 K N 1.297 121.664 120.400 -0.054 0.000 2.230 369 K HA 0.071 4.392 4.320 0.001 0.000 0.219 369 K C 0.402 176.982 176.600 -0.033 0.000 1.033 369 K CA 1.165 57.406 56.287 -0.076 0.000 0.937 369 K CB -0.163 32.275 32.500 -0.103 0.000 1.018 369 K HN 0.771 nan 8.250 nan 0.000 0.463 370 D N 0.191 120.582 120.400 -0.015 0.000 2.379 370 D HA 0.173 4.813 4.640 0.001 0.000 0.208 370 D C 0.923 177.227 176.300 0.007 0.000 1.065 370 D CA 0.257 54.255 54.000 -0.005 0.000 0.848 370 D CB 1.287 42.086 40.800 -0.002 0.000 0.949 370 D HN 0.261 nan 8.370 nan 0.000 0.509 371 G N 0.240 109.051 108.800 0.017 0.000 2.490 371 G HA2 0.431 4.392 3.960 0.001 0.000 0.308 371 G HA3 0.431 4.392 3.960 0.001 0.000 0.308 371 G C -1.627 173.298 174.900 0.042 0.000 1.286 371 G CA -0.880 44.235 45.100 0.025 0.000 0.825 371 G HN 0.003 nan 8.290 nan 0.000 0.479 372 L N 2.030 123.280 121.223 0.044 0.000 2.379 372 L HA 0.454 4.794 4.340 0.001 0.000 0.269 372 L C -1.595 175.321 176.870 0.076 0.000 1.084 372 L CA -1.702 53.176 54.840 0.063 0.000 0.802 372 L CB 1.644 43.732 42.059 0.048 0.000 1.175 372 L HN 0.343 nan 8.230 nan 0.000 0.448 373 P HA 0.121 nan 4.420 nan 0.000 0.272 373 P C -0.882 176.430 177.300 0.020 0.000 1.230 373 P CA -0.336 62.834 63.100 0.116 0.000 0.788 373 P CB 0.968 32.818 31.700 0.249 0.000 0.949 374 I N 0.658 121.214 120.570 -0.024 0.000 2.472 374 I HA 0.576 4.746 4.170 0.001 0.000 0.290 374 I C 1.283 177.332 176.117 -0.112 0.000 1.016 374 I CA 0.576 61.844 61.300 -0.052 0.000 1.348 374 I CB 0.021 37.995 38.000 -0.043 0.000 1.417 374 I HN 0.773 nan 8.210 nan 0.000 0.521 375 G N 5.904 114.643 108.800 -0.102 0.000 2.359 375 G HA2 -0.015 3.946 3.960 0.001 0.000 0.303 375 G HA3 -0.015 3.946 3.960 0.001 0.000 0.303 375 G C -1.251 173.578 174.900 -0.119 0.000 1.293 375 G CA -0.961 44.056 45.100 -0.137 0.000 0.964 375 G HN 0.505 nan 8.290 nan 0.000 0.531 376 E N 0.661 120.777 120.200 -0.140 0.000 2.223 376 E HA 0.359 4.710 4.350 0.001 0.000 0.282 376 E C 0.279 176.812 176.600 -0.111 0.000 1.046 376 E CA -0.294 56.032 56.400 -0.124 0.000 0.857 376 E CB 0.946 30.560 29.700 -0.143 0.000 1.055 376 E HN 0.392 nan 8.360 nan 0.000 0.409 377 R N 1.986 122.434 120.500 -0.086 0.000 2.370 377 R HA 0.186 4.527 4.340 0.001 0.000 0.309 377 R C -0.150 176.104 176.300 -0.076 0.000 1.059 377 R CA -0.248 55.816 56.100 -0.060 0.000 0.981 377 R CB 0.339 30.610 30.300 -0.049 0.000 0.972 377 R HN 0.341 nan 8.270 nan 0.000 0.437 378 V N 0.944 120.837 119.914 -0.035 0.000 2.971 378 V HA 0.610 4.731 4.120 0.001 0.000 0.309 378 V C -0.377 175.707 176.094 -0.017 0.000 1.130 378 V CA -1.099 61.192 62.300 -0.015 0.000 0.964 378 V CB 2.061 33.944 31.823 0.099 0.000 1.029 378 V HN 0.572 nan 8.190 nan 0.000 0.427 379 I N 3.076 123.614 120.570 -0.053 0.000 2.460 379 I HA 0.688 4.859 4.170 0.001 0.000 0.298 379 I C -0.672 175.358 176.117 -0.145 0.000 0.989 379 I CA -0.976 60.246 61.300 -0.130 0.000 1.173 379 I CB 2.117 40.023 38.000 -0.156 0.000 1.338 379 I HN 0.498 nan 8.210 nan 0.000 0.456 380 V N 5.586 125.285 119.914 -0.360 0.000 2.588 380 V HA 0.495 4.615 4.120 0.001 0.000 0.304 380 V C -0.664 175.261 176.094 -0.282 0.000 1.042 380 V CA -0.531 61.590 62.300 -0.298 0.000 0.877 380 V CB 1.578 33.071 31.823 -0.550 0.000 0.996 380 V HN 0.929 nan 8.190 nan 0.000 0.425 381 H N 1.894 120.717 119.070 -0.412 0.000 2.977 381 H HA 0.981 5.537 4.556 0.001 0.000 0.350 381 H C -0.221 174.590 175.328 -0.861 0.000 1.238 381 H CA -0.486 55.075 56.048 -0.813 0.000 1.124 381 H CB 2.549 31.984 29.762 -0.547 0.000 1.866 381 H HN 0.986 nan 8.280 nan 0.000 0.550 382 G N -0.321 107.609 108.800 -1.450 0.000 2.323 382 G HA2 0.275 4.236 3.960 0.001 0.000 0.291 382 G HA3 0.275 4.236 3.960 0.001 0.000 0.291 382 G C -2.414 171.954 174.900 -0.887 0.000 1.278 382 G CA -1.077 43.472 45.100 -0.919 0.000 0.860 382 G HN 0.507 nan 8.290 nan 0.000 0.504 383 Y N -1.102 119.131 120.300 -0.111 0.000 2.485 383 Y HA 0.638 5.188 4.550 0.001 0.000 0.345 383 Y C 0.186 176.117 175.900 0.051 0.000 0.998 383 Y CA -0.879 57.242 58.100 0.036 0.000 1.059 383 Y CB 2.665 41.135 38.460 0.018 0.000 1.234 383 Y HN 0.340 nan 8.280 nan 0.000 0.461 384 V N 4.479 124.529 119.914 0.227 0.000 2.384 384 V HA 0.644 4.764 4.120 0.001 0.000 0.287 384 V C -0.363 175.803 176.094 0.121 0.000 1.020 384 V CA -0.835 61.535 62.300 0.117 0.000 0.850 384 V CB 1.155 33.029 31.823 0.084 0.000 0.987 384 V HN 0.853 nan 8.190 nan 0.000 0.436 385 R N 2.074 122.617 120.500 0.071 0.000 2.855 385 R HA 0.787 5.127 4.340 0.001 0.000 0.266 385 R C -1.423 174.899 176.300 0.037 0.000 1.034 385 R CA -0.949 55.188 56.100 0.062 0.000 0.944 385 R CB 1.790 32.118 30.300 0.047 0.000 1.219 385 R HN 0.606 nan 8.270 nan 0.000 0.474 386 D N -0.669 119.757 120.400 0.043 0.000 2.478 386 D HA -0.034 4.606 4.640 0.001 0.000 0.263 386 D C 0.875 177.144 176.300 -0.051 0.000 1.153 386 D CA -0.655 53.358 54.000 0.022 0.000 1.038 386 D CB 0.651 41.497 40.800 0.078 0.000 1.120 386 D HN 0.704 nan 8.370 nan 0.000 0.564 387 Q N -0.593 119.094 119.800 -0.189 0.000 2.291 387 Q HA -0.130 4.211 4.340 0.001 0.000 0.206 387 Q C 0.662 176.415 176.000 -0.412 0.000 0.976 387 Q CA 1.166 56.755 55.803 -0.356 0.000 0.875 387 Q CB -0.501 27.932 28.738 -0.508 0.000 0.927 387 Q HN 0.566 nan 8.270 nan 0.000 0.450 388 F N 0.325 120.309 119.950 0.055 0.000 2.692 388 F HA 0.374 4.902 4.527 0.001 0.000 0.303 388 F C 1.372 177.198 175.800 0.043 0.000 1.114 388 F CA 0.163 58.196 58.000 0.056 0.000 1.361 388 F CB 0.734 39.780 39.000 0.076 0.000 1.063 388 F HN 0.277 nan 8.300 nan 0.000 0.550 389 G N 1.066 109.937 108.800 0.118 0.000 2.162 389 G HA2 -0.307 3.653 3.960 0.001 0.000 0.260 389 G HA3 -0.307 3.653 3.960 0.001 0.000 0.260 389 G C 0.304 175.253 174.900 0.082 0.000 0.976 389 G CA -0.458 44.689 45.100 0.077 0.000 0.655 389 G HN 0.368 nan 8.290 nan 0.000 0.533 390 R N 1.257 121.826 120.500 0.116 0.000 2.441 390 R HA 0.434 4.775 4.340 0.001 0.000 0.284 390 R C -2.163 174.184 176.300 0.078 0.000 1.070 390 R CA -1.548 54.611 56.100 0.099 0.000 1.047 390 R CB 0.881 31.249 30.300 0.115 0.000 1.016 390 R HN 0.183 nan 8.270 nan 0.000 0.477 391 P HA 0.013 nan 4.420 nan 0.000 0.272 391 P C -0.535 176.818 177.300 0.089 0.000 1.223 391 P CA -0.161 62.996 63.100 0.095 0.000 0.784 391 P CB 0.786 32.550 31.700 0.107 0.000 0.923 392 V N 3.723 123.698 119.914 0.101 0.000 2.311 392 V HA 0.216 4.337 4.120 0.001 0.000 0.275 392 V C 0.598 176.751 176.094 0.098 0.000 1.022 392 V CA -0.391 61.961 62.300 0.086 0.000 0.830 392 V CB 0.594 32.464 31.823 0.079 0.000 1.012 392 V HN 0.447 nan 8.190 nan 0.000 0.452 393 K N 4.056 124.511 120.400 0.091 0.000 2.130 393 K HA 0.453 4.774 4.320 0.001 0.000 0.268 393 K C 0.320 176.980 176.600 0.100 0.000 0.983 393 K CA -0.662 55.684 56.287 0.098 0.000 0.893 393 K CB 0.579 33.135 32.500 0.093 0.000 1.066 393 K HN 0.609 nan 8.250 nan 0.000 0.450 394 N N -0.123 118.633 118.700 0.095 0.000 2.740 394 N HA -0.203 4.538 4.740 0.001 0.000 0.248 394 N C -0.983 174.597 175.510 0.116 0.000 1.062 394 N CA 0.987 54.096 53.050 0.099 0.000 0.704 394 N CB -1.152 37.412 38.487 0.129 0.000 0.968 394 N HN 0.741 nan 8.380 nan 0.000 0.547 395 A N 0.103 122.977 122.820 0.091 0.000 2.304 395 A HA 0.602 4.923 4.320 0.001 0.000 0.301 395 A C 0.397 178.023 177.584 0.070 0.000 1.132 395 A CA -0.591 51.502 52.037 0.093 0.000 0.819 395 A CB 0.887 19.928 19.000 0.068 0.000 1.094 395 A HN 0.290 nan 8.150 nan 0.000 0.492 396 L N 3.287 124.560 121.223 0.082 0.000 2.281 396 L HA 0.526 4.866 4.340 0.001 0.000 0.285 396 L C -0.658 176.206 176.870 -0.011 0.000 1.074 396 L CA 0.214 55.058 54.840 0.007 0.000 0.817 396 L CB 0.920 42.883 42.059 -0.159 0.000 1.168 396 L HN 0.342 nan 8.230 nan 0.000 0.434 397 V N 5.594 125.495 119.914 -0.021 0.000 2.357 397 V HA 0.472 4.592 4.120 0.001 0.000 0.284 397 V C -0.155 175.927 176.094 -0.020 0.000 1.018 397 V CA -0.622 61.656 62.300 -0.038 0.000 0.841 397 V CB 1.249 32.981 31.823 -0.152 0.000 0.991 397 V HN 0.780 nan 8.190 nan 0.000 0.437 398 E N 3.194 123.414 120.200 0.033 0.000 2.212 398 E HA 0.730 5.080 4.350 0.001 0.000 0.268 398 E C -0.980 175.704 176.600 0.141 0.000 0.902 398 E CA -0.695 55.738 56.400 0.055 0.000 0.779 398 E CB 2.768 32.501 29.700 0.055 0.000 1.172 398 E HN 0.595 nan 8.360 nan 0.000 0.409 399 V N -0.421 119.538 119.914 0.075 0.000 2.914 399 V HA 0.866 4.986 4.120 0.001 0.000 0.314 399 V C -1.436 174.828 176.094 0.283 0.000 1.084 399 V CA -0.887 61.459 62.300 0.077 0.000 0.963 399 V CB 1.016 32.654 31.823 -0.308 0.000 1.025 399 V HN 0.887 nan 8.190 nan 0.000 0.432 400 W N 2.716 124.020 121.300 0.006 0.000 3.213 400 W HA 0.870 5.531 4.660 0.001 0.000 0.318 400 W C -1.179 175.451 176.519 0.184 0.000 1.248 400 W CA -0.392 56.979 57.345 0.043 0.000 1.187 400 W CB 1.213 30.674 29.460 0.001 0.000 1.403 400 W HN 1.085 nan 8.180 nan 0.000 0.556 401 Q N 1.538 121.527 119.800 0.314 0.000 2.756 401 Q HA 0.724 5.064 4.340 0.001 0.000 0.295 401 Q C -1.381 174.576 176.000 -0.072 0.000 0.903 401 Q CA -1.131 54.758 55.803 0.144 0.000 0.768 401 Q CB 1.334 30.093 28.738 0.035 0.000 1.472 401 Q HN 1.006 nan 8.270 nan 0.000 0.416 402 A N 0.809 123.277 122.820 -0.585 0.000 2.259 402 A HA 0.454 4.774 4.320 0.001 0.000 0.278 402 A C -0.062 177.378 177.584 -0.239 0.000 1.107 402 A CA -0.029 51.524 52.037 -0.806 0.000 0.828 402 A CB -0.068 18.394 19.000 -0.897 0.000 1.111 402 A HN 0.871 nan 8.150 nan 0.000 0.498 403 N N -0.885 117.691 118.700 -0.206 0.000 2.443 403 N HA 0.429 5.170 4.740 0.001 0.000 0.294 403 N C 0.991 176.298 175.510 -0.337 0.000 1.289 403 N CA -0.111 52.717 53.050 -0.370 0.000 0.966 403 N CB 0.760 39.128 38.487 -0.198 0.000 1.122 403 N HN 0.494 nan 8.380 nan 0.000 0.569 404 A N -0.166 122.437 122.820 -0.362 0.000 2.070 404 A HA -0.080 4.241 4.320 0.001 0.000 0.220 404 A C 1.950 179.474 177.584 -0.100 0.000 1.159 404 A CA 1.221 53.117 52.037 -0.235 0.000 0.656 404 A CB -0.786 18.080 19.000 -0.223 0.000 0.800 404 A HN 0.642 nan 8.150 nan 0.000 0.453 405 S N -1.701 113.966 115.700 -0.055 0.000 2.558 405 S HA 0.348 4.819 4.470 0.001 0.000 0.217 405 S C 1.364 176.076 174.600 0.186 0.000 0.975 405 S CA 0.744 58.975 58.200 0.051 0.000 0.912 405 S CB 0.121 63.332 63.200 0.019 0.000 0.776 405 S HN 1.625 nan 8.310 nan 0.000 0.526 406 G N 1.715 110.574 108.800 0.097 0.000 2.132 406 G HA2 -0.239 3.721 3.960 0.001 0.000 0.228 406 G HA3 -0.239 3.721 3.960 0.001 0.000 0.228 406 G C -0.043 174.881 174.900 0.040 0.000 1.000 406 G CA -0.178 45.027 45.100 0.175 0.000 0.693 406 G HN 0.447 nan 8.290 nan 0.000 0.515 407 R N -0.228 120.259 120.500 -0.022 0.000 2.393 407 R HA 0.698 5.039 4.340 0.001 0.000 0.310 407 R C -0.438 175.775 176.300 -0.144 0.000 0.968 407 R CA -0.810 55.286 56.100 -0.007 0.000 0.867 407 R CB 0.393 30.733 30.300 0.067 0.000 1.124 407 R HN 0.144 nan 8.270 nan 0.000 0.450 408 Y N 2.081 122.368 120.300 -0.023 0.000 2.320 408 Y HA 0.321 4.871 4.550 0.000 0.000 0.324 408 Y C 0.849 176.776 175.900 0.045 0.000 1.190 408 Y CA -0.334 57.773 58.100 0.011 0.000 1.215 408 Y CB 1.213 39.655 38.460 -0.030 0.000 1.221 408 Y HN 0.405 nan 8.280 nan 0.000 0.486 409 R N 3.360 123.976 120.500 0.195 0.000 3.701 409 R HA 0.168 4.508 4.340 0.001 0.000 0.210 409 R C -1.568 174.814 176.300 0.137 0.000 1.598 409 R CA 0.087 56.250 56.100 0.105 0.000 1.427 409 R CB -0.732 29.570 30.300 0.004 0.000 1.339 409 R HN 0.832 nan 8.270 nan 0.000 0.720 410 H N 1.409 120.506 119.070 0.045 0.000 3.129 410 H HA 0.234 4.791 4.556 0.001 0.000 0.342 410 H C -2.260 173.078 175.328 0.016 0.000 1.092 410 H CA -1.309 54.747 56.048 0.014 0.000 1.310 410 H CB 2.216 31.972 29.762 -0.010 0.000 1.932 410 H HN 0.133 nan 8.280 nan 0.000 0.507 411 P HA -0.162 nan 4.420 nan 0.000 0.218 411 P C 0.571 177.839 177.300 -0.053 0.000 1.146 411 P CA 1.577 64.509 63.100 -0.281 0.000 0.820 411 P CB 0.216 31.723 31.700 -0.322 0.000 0.778 412 N N -1.057 117.742 118.700 0.165 0.000 2.149 412 N HA -0.133 4.607 4.740 0.001 0.000 0.188 412 N C 0.653 176.236 175.510 0.121 0.000 1.019 412 N CA 0.456 53.632 53.050 0.210 0.000 0.857 412 N CB -0.399 38.261 38.487 0.289 0.000 0.997 412 N HN 0.137 nan 8.380 nan 0.000 0.426 413 D N 0.955 121.434 120.400 0.133 0.000 2.336 413 D HA 0.026 4.667 4.640 0.001 0.000 0.249 413 D C -0.180 176.181 176.300 0.101 0.000 1.213 413 D CA 0.194 54.261 54.000 0.112 0.000 0.870 413 D CB 0.574 41.462 40.800 0.147 0.000 1.076 413 D HN 0.086 nan 8.370 nan 0.000 0.483 414 Q N 3.404 123.266 119.800 0.104 0.000 2.186 414 Q HA -0.008 4.332 4.340 0.001 0.000 0.241 414 Q C -0.336 175.745 176.000 0.136 0.000 0.849 414 Q CA -0.643 55.215 55.803 0.091 0.000 1.053 414 Q CB 0.279 29.056 28.738 0.065 0.000 1.146 414 Q HN 0.550 nan 8.270 nan 0.000 0.475 415 Y N 0.954 121.266 120.300 0.019 0.000 2.480 415 Y HA -0.060 4.490 4.550 0.001 0.000 0.338 415 Y C 1.300 177.216 175.900 0.028 0.000 1.220 415 Y CA -0.209 57.903 58.100 0.021 0.000 1.430 415 Y CB 0.510 38.981 38.460 0.017 0.000 1.311 415 Y HN 0.163 nan 8.280 nan 0.000 0.575 416 I N 3.456 123.779 120.570 -0.411 0.000 2.756 416 I HA 0.017 4.187 4.170 0.001 0.000 0.262 416 I C 1.096 176.863 176.117 -0.583 0.000 1.225 416 I CA 0.702 61.757 61.300 -0.408 0.000 1.472 416 I CB -0.676 37.186 38.000 -0.230 0.000 1.094 416 I HN 0.842 nan 8.210 nan 0.000 0.454 417 G N 1.436 109.524 108.800 -1.187 0.000 2.321 417 G HA2 0.283 4.243 3.960 0.001 0.000 0.237 417 G HA3 0.283 4.243 3.960 0.001 0.000 0.237 417 G C 0.090 174.851 174.900 -0.231 0.000 1.282 417 G CA 0.154 44.911 45.100 -0.572 0.000 0.886 417 G HN 0.498 nan 8.290 nan 0.000 0.528 418 A N 4.059 126.804 122.820 -0.125 0.000 2.425 418 A HA 0.525 4.845 4.320 0.001 0.000 0.249 418 A C 0.821 178.390 177.584 -0.026 0.000 1.084 418 A CA -0.349 51.649 52.037 -0.065 0.000 0.781 418 A CB 0.299 19.270 19.000 -0.047 0.000 1.019 418 A HN 0.636 nan 8.150 nan 0.000 0.490 419 M N 1.597 121.194 119.600 -0.004 0.000 2.240 419 M HA 0.133 4.613 4.480 0.001 0.000 0.333 419 M C -0.254 176.070 176.300 0.040 0.000 1.110 419 M CA 0.134 55.451 55.300 0.028 0.000 1.173 419 M CB 0.644 33.266 32.600 0.036 0.000 1.458 419 M HN 0.757 nan 8.290 nan 0.000 0.458 420 D N 3.874 124.322 120.400 0.080 0.000 2.440 420 D HA 0.327 4.967 4.640 0.001 0.000 0.239 420 D C -1.792 174.599 176.300 0.150 0.000 1.084 420 D CA -1.717 52.342 54.000 0.098 0.000 0.843 420 D CB 1.801 42.661 40.800 0.101 0.000 1.097 420 D HN 0.239 nan 8.370 nan 0.000 0.531 421 P HA -0.069 nan 4.420 nan 0.000 0.225 421 P C 0.080 177.484 177.300 0.174 0.000 1.148 421 P CA 0.750 63.928 63.100 0.130 0.000 0.779 421 P CB 0.375 32.118 31.700 0.072 0.000 0.780 422 N N -1.804 117.009 118.700 0.189 0.000 2.214 422 N HA 0.171 4.911 4.740 0.001 0.000 0.214 422 N C -0.575 175.142 175.510 0.345 0.000 1.132 422 N CA -0.322 52.853 53.050 0.210 0.000 0.856 422 N CB 0.048 38.617 38.487 0.136 0.000 1.020 422 N HN 0.089 nan 8.380 nan 0.000 0.509 423 F N -0.597 119.466 119.950 0.189 0.000 2.507 423 F HA 0.538 5.065 4.527 0.001 0.000 0.325 423 F C 1.011 176.823 175.800 0.020 0.000 1.116 423 F CA -0.826 57.247 58.000 0.120 0.000 0.930 423 F CB 1.522 40.545 39.000 0.038 0.000 1.146 423 F HN -0.098 nan 8.300 nan 0.000 0.447 424 G N 1.701 110.015 108.800 -0.810 0.000 2.662 424 G HA2 0.356 4.316 3.960 0.001 0.000 0.207 424 G HA3 0.356 4.316 3.960 0.001 0.000 0.207 424 G C 0.994 175.404 174.900 -0.817 0.000 1.154 424 G CA 0.280 44.777 45.100 -1.005 0.000 0.837 424 G HN 1.604 nan 8.290 nan 0.000 0.580 425 G N -1.666 106.454 108.800 -1.134 0.000 2.134 425 G HA2 -0.192 3.768 3.960 0.001 0.000 0.209 425 G HA3 -0.192 3.768 3.960 0.001 0.000 0.209 425 G C -0.004 174.803 174.900 -0.155 0.000 0.993 425 G CA 0.045 44.801 45.100 -0.574 0.000 0.669 425 G HN 0.791 nan 8.290 nan 0.000 0.519 426 C N -0.325 118.856 119.300 -0.198 0.000 2.626 426 C HA 0.989 5.449 4.460 0.001 0.000 0.310 426 C C 0.698 175.642 174.990 -0.077 0.000 1.191 426 C CA 0.103 59.084 59.018 -0.063 0.000 1.517 426 C CB 1.322 29.009 27.740 -0.089 0.000 2.102 426 C HN 1.257 nan 8.230 nan 0.000 0.479 427 G N 1.558 110.325 108.800 -0.055 0.000 2.684 427 G HA2 0.919 4.879 3.960 0.001 0.000 0.290 427 G HA3 0.919 4.879 3.960 0.001 0.000 0.290 427 G C -1.766 173.102 174.900 -0.053 0.000 1.425 427 G CA -0.707 44.356 45.100 -0.062 0.000 0.822 427 G HN 0.977 nan 8.290 nan 0.000 0.482 428 R N -1.222 119.284 120.500 0.010 0.000 2.712 428 R HA 0.789 5.130 4.340 0.001 0.000 0.272 428 R C -0.935 175.445 176.300 0.133 0.000 1.032 428 R CA -0.964 55.176 56.100 0.068 0.000 0.874 428 R CB 1.707 32.092 30.300 0.142 0.000 1.256 428 R HN 1.113 nan 8.270 nan 0.000 0.468 429 M N 0.431 120.081 119.600 0.082 0.000 2.895 429 M HA 0.429 4.909 4.480 0.001 0.000 0.271 429 M C -2.046 174.157 176.300 -0.162 0.000 1.174 429 M CA -1.029 54.239 55.300 -0.054 0.000 0.816 429 M CB 1.797 34.414 32.600 0.029 0.000 1.647 429 M HN 0.584 nan 8.290 nan 0.000 0.506 430 L N 1.822 122.879 121.223 -0.276 0.000 2.329 430 L HA 0.604 4.944 4.340 0.001 0.000 0.279 430 L C 0.569 177.412 176.870 -0.045 0.000 1.014 430 L CA -0.787 53.948 54.840 -0.175 0.000 0.814 430 L CB 2.227 44.133 42.059 -0.254 0.000 1.257 430 L HN 0.953 nan 8.230 nan 0.000 0.424 431 T N -2.214 112.354 114.554 0.023 0.000 2.860 431 T HA 0.220 4.570 4.350 0.001 0.000 0.299 431 T C -0.175 174.574 174.700 0.081 0.000 1.045 431 T CA -0.894 61.254 62.100 0.081 0.000 1.071 431 T CB 1.111 70.043 68.868 0.106 0.000 0.985 431 T HN 0.634 nan 8.240 nan 0.000 0.537 432 D N 0.063 120.535 120.400 0.120 0.000 2.507 432 D HA 0.194 4.835 4.640 0.001 0.000 0.280 432 D C 0.637 177.011 176.300 0.123 0.000 1.219 432 D CA -0.777 53.293 54.000 0.117 0.000 1.085 432 D CB -0.021 40.864 40.800 0.141 0.000 1.134 432 D HN 0.420 nan 8.370 nan 0.000 0.583 433 D N -1.119 119.346 120.400 0.109 0.000 2.263 433 D HA -0.095 4.546 4.640 0.001 0.000 0.208 433 D C 0.627 176.998 176.300 0.119 0.000 0.971 433 D CA 0.721 54.781 54.000 0.101 0.000 0.867 433 D CB -0.100 40.748 40.800 0.080 0.000 0.929 433 D HN 0.323 nan 8.370 nan 0.000 0.492 434 N N -0.306 118.487 118.700 0.156 0.000 2.270 434 N HA 0.084 4.824 4.740 0.001 0.000 0.198 434 N C 1.267 176.955 175.510 0.298 0.000 1.117 434 N CA 0.558 53.728 53.050 0.200 0.000 0.845 434 N CB 1.219 39.842 38.487 0.227 0.000 0.980 434 N HN 0.170 nan 8.380 nan 0.000 0.486 435 G N 0.709 109.656 108.800 0.246 0.000 2.162 435 G HA2 -0.327 3.633 3.960 0.001 0.000 0.260 435 G HA3 -0.327 3.633 3.960 0.001 0.000 0.260 435 G C -0.110 174.951 174.900 0.268 0.000 0.976 435 G CA 0.155 45.405 45.100 0.250 0.000 0.655 435 G HN 0.463 nan 8.290 nan 0.000 0.533 436 Y N 1.129 121.459 120.300 0.049 0.000 2.336 436 Y HA 0.561 5.111 4.550 0.000 0.000 0.331 436 Y C 0.364 176.224 175.900 -0.066 0.000 1.211 436 Y CA -0.641 57.310 58.100 -0.248 0.000 1.346 436 Y CB 0.430 38.711 38.460 -0.298 0.000 1.271 436 Y HN 0.567 nan 8.280 nan 0.000 0.538 437 Y N 3.148 122.966 120.300 -0.804 0.000 2.588 437 Y HA 0.732 5.282 4.550 0.000 0.000 0.343 437 Y C -2.106 173.372 175.900 -0.702 0.000 1.065 437 Y CA -1.702 56.093 58.100 -0.509 0.000 1.038 437 Y CB 1.234 39.568 38.460 -0.212 0.000 1.297 437 Y HN 0.552 nan 8.280 nan 0.000 0.467 438 V N 4.766 124.542 119.914 -0.229 0.000 2.852 438 V HA 0.763 4.883 4.120 0.001 0.000 0.300 438 V C -2.009 174.224 176.094 0.232 0.000 1.205 438 V CA -0.849 61.352 62.300 -0.164 0.000 0.940 438 V CB 1.561 33.270 31.823 -0.191 0.000 1.047 438 V HN 1.091 nan 8.190 nan 0.000 0.429 439 F N 4.044 124.052 119.950 0.097 0.000 2.664 439 F HA 0.886 5.413 4.527 0.001 0.000 0.317 439 F C -0.810 175.062 175.800 0.119 0.000 1.108 439 F CA -1.151 56.925 58.000 0.126 0.000 0.957 439 F CB 1.689 40.792 39.000 0.172 0.000 1.365 439 F HN 0.681 nan 8.300 nan 0.000 0.475 440 R N 0.898 121.578 120.500 0.300 0.000 2.740 440 R HA 0.774 5.115 4.340 0.001 0.000 0.282 440 R C -1.382 175.100 176.300 0.304 0.000 0.969 440 R CA -0.169 56.022 56.100 0.153 0.000 0.918 440 R CB 2.184 32.558 30.300 0.123 0.000 1.175 440 R HN 1.110 nan 8.270 nan 0.000 0.464 441 T N 2.330 117.023 114.554 0.232 0.000 2.653 441 T HA 0.414 4.764 4.350 0.001 0.000 0.306 441 T C -1.658 173.145 174.700 0.173 0.000 1.426 441 T CA -0.632 61.663 62.100 0.324 0.000 1.008 441 T CB 0.885 70.047 68.868 0.490 0.000 1.692 441 T HN 0.329 nan 8.240 nan 0.000 0.483 442 I N 2.670 123.314 120.570 0.124 0.000 2.359 442 I HA 0.418 4.588 4.170 0.001 0.000 0.294 442 I C 0.457 176.471 176.117 -0.172 0.000 0.987 442 I CA -0.753 60.473 61.300 -0.122 0.000 1.225 442 I CB 1.377 39.110 38.000 -0.446 0.000 1.366 442 I HN 0.681 nan 8.210 nan 0.000 0.466 443 K N 8.495 128.760 120.400 -0.224 0.000 2.436 443 K HA 0.142 4.462 4.320 0.001 0.000 0.282 443 K C -2.201 174.192 176.600 -0.345 0.000 1.044 443 K CA -0.919 55.148 56.287 -0.366 0.000 1.028 443 K CB 0.430 32.635 32.500 -0.493 0.000 0.919 443 K HN 0.305 nan 8.250 nan 0.000 0.474 444 P HA 0.062 nan 4.420 nan 0.000 0.272 444 P C -0.277 176.904 177.300 -0.197 0.000 1.223 444 P CA -0.320 62.635 63.100 -0.243 0.000 0.784 444 P CB 1.007 32.581 31.700 -0.210 0.000 0.923 445 G N 2.166 110.898 108.800 -0.113 0.000 2.451 445 G HA2 0.512 4.472 3.960 0.001 0.000 0.303 445 G HA3 0.512 4.472 3.960 0.001 0.000 0.303 445 G C -2.677 172.273 174.900 0.084 0.000 1.166 445 G CA -1.546 43.544 45.100 -0.016 0.000 0.884 445 G HN 0.304 nan 8.290 nan 0.000 0.514 446 P HA 0.307 nan 4.420 nan 0.000 0.271 446 P C -1.164 176.310 177.300 0.291 0.000 1.244 446 P CA 0.106 63.295 63.100 0.147 0.000 0.793 446 P CB 0.373 32.198 31.700 0.209 0.000 0.984 447 Y N -2.974 117.450 120.300 0.208 0.000 2.624 447 Y HA 0.675 5.226 4.550 0.001 0.000 0.334 447 Y C -3.177 172.465 175.900 -0.430 0.000 1.155 447 Y CA -3.265 54.748 58.100 -0.145 0.000 1.046 447 Y CB 0.242 38.581 38.460 -0.202 0.000 1.316 447 Y HN 0.173 nan 8.280 nan 0.000 0.457 448 P HA 0.264 nan 4.420 nan 0.000 0.281 448 P C -1.176 176.024 177.300 -0.167 0.000 1.249 448 P CA 0.120 62.590 63.100 -1.050 0.000 0.810 448 P CB 1.552 32.335 31.700 -1.528 0.000 1.008 449 W N 1.054 122.142 121.300 -0.353 0.000 3.074 449 W HA 0.508 5.168 4.660 -0.000 0.000 0.332 449 W C -1.574 174.876 176.519 -0.114 0.000 1.253 449 W CA -1.286 55.981 57.345 -0.129 0.000 1.180 449 W CB 0.724 30.189 29.460 0.009 0.000 1.445 449 W HN 0.325 nan 8.180 nan 0.000 0.573 450 R N 2.867 123.334 120.500 -0.055 0.000 2.230 450 R HA 0.221 4.561 4.340 0.001 0.000 0.337 450 R C -0.224 175.854 176.300 -0.371 0.000 1.063 450 R CA 0.374 56.340 56.100 -0.224 0.000 0.935 450 R CB 0.191 30.450 30.300 -0.069 0.000 1.121 450 R HN 0.621 nan 8.270 nan 0.000 0.486 451 N N 2.327 120.599 118.700 -0.713 0.000 3.261 451 N HA 0.194 4.934 4.740 0.001 0.000 0.217 451 N C -0.460 174.832 175.510 -0.364 0.000 1.152 451 N CA 0.050 52.710 53.050 -0.651 0.000 1.153 451 N CB 0.613 38.330 38.487 -1.283 0.000 1.474 451 N HN 0.313 nan 8.380 nan 0.000 0.577 452 R N 0.282 120.562 120.500 -0.366 0.000 2.543 452 R HA 0.264 4.604 4.340 0.001 0.000 0.268 452 R C 0.952 177.117 176.300 -0.224 0.000 1.067 452 R CA -0.501 55.474 56.100 -0.208 0.000 1.142 452 R CB 0.696 30.905 30.300 -0.152 0.000 1.110 452 R HN 0.350 nan 8.270 nan 0.000 0.549 453 I N 1.194 121.685 120.570 -0.131 0.000 2.264 453 I HA -0.241 3.929 4.170 0.001 0.000 0.248 453 I C 0.912 176.971 176.117 -0.097 0.000 1.111 453 I CA 1.670 62.907 61.300 -0.105 0.000 1.382 453 I CB -0.206 37.766 38.000 -0.047 0.000 1.060 453 I HN 0.470 nan 8.210 nan 0.000 0.418 454 N N 1.031 119.703 118.700 -0.047 0.000 2.546 454 N HA 0.071 4.811 4.740 0.001 0.000 0.286 454 N C -0.445 175.118 175.510 0.088 0.000 1.259 454 N CA -0.064 53.027 53.050 0.068 0.000 0.939 454 N CB -0.230 38.342 38.487 0.142 0.000 1.243 454 N HN 0.247 nan 8.380 nan 0.000 0.511 455 E N -0.389 119.702 120.200 -0.181 0.000 2.343 455 E HA 0.292 4.642 4.350 0.001 0.000 0.269 455 E C -1.173 175.351 176.600 -0.127 0.000 1.047 455 E CA -0.086 56.184 56.400 -0.217 0.000 0.874 455 E CB 0.635 29.828 29.700 -0.844 0.000 1.033 455 E HN 0.111 nan 8.360 nan 0.000 0.409 456 W N 3.330 124.697 121.300 0.112 0.000 2.900 456 W HA 0.403 5.064 4.660 0.001 0.000 0.336 456 W C -0.436 176.176 176.519 0.155 0.000 1.064 456 W CA -0.826 56.616 57.345 0.161 0.000 1.237 456 W CB 1.169 30.656 29.460 0.046 0.000 1.391 456 W HN 0.216 nan 8.180 nan 0.000 0.468 457 R N 2.706 123.284 120.500 0.129 0.000 2.441 457 R HA 0.403 4.744 4.340 0.001 0.000 0.284 457 R C -2.242 174.061 176.300 0.005 0.000 1.070 457 R CA -2.222 53.801 56.100 -0.128 0.000 1.047 457 R CB 0.002 29.911 30.300 -0.652 0.000 1.016 457 R HN 0.109 nan 8.270 nan 0.000 0.477 458 P HA 0.098 nan 4.420 nan 0.000 0.274 458 P C -0.693 176.747 177.300 0.233 0.000 1.256 458 P CA -0.373 62.815 63.100 0.146 0.000 0.795 458 P CB 0.490 32.279 31.700 0.150 0.000 1.038 459 A N 1.776 124.712 122.820 0.192 0.000 2.498 459 A HA 0.362 4.683 4.320 0.001 0.000 0.239 459 A C 0.216 177.937 177.584 0.229 0.000 1.068 459 A CA 0.590 52.705 52.037 0.130 0.000 0.766 459 A CB -0.698 18.334 19.000 0.052 0.000 1.003 459 A HN 0.798 nan 8.150 nan 0.000 0.497 460 H N -0.570 118.466 119.070 -0.058 0.000 3.042 460 H HA 0.594 5.150 4.556 0.001 0.000 0.346 460 H C -1.993 173.007 175.328 -0.546 0.000 1.294 460 H CA -1.070 54.708 56.048 -0.450 0.000 1.141 460 H CB 0.847 30.162 29.762 -0.746 0.000 1.872 460 H HN 0.468 nan 8.280 nan 0.000 0.541 461 I N 2.584 122.596 120.570 -0.931 0.000 2.436 461 I HA 0.181 4.352 4.170 0.001 0.000 0.289 461 I C -0.064 175.523 176.117 -0.882 0.000 1.010 461 I CA -0.652 60.130 61.300 -0.863 0.000 1.098 461 I CB 1.596 38.997 38.000 -0.998 0.000 1.266 461 I HN 0.463 nan 8.210 nan 0.000 0.434 462 H N 6.519 125.142 119.070 -0.745 0.000 2.582 462 H HA 0.400 4.957 4.556 0.001 0.000 0.345 462 H C -0.855 174.017 175.328 -0.761 0.000 1.104 462 H CA 0.196 55.608 56.048 -1.058 0.000 1.390 462 H CB 1.307 29.640 29.762 -2.381 0.000 1.461 462 H HN 0.452 nan 8.280 nan 0.000 0.551 463 F N -0.415 119.239 119.950 -0.493 0.000 2.626 463 F HA 0.549 5.076 4.527 0.000 0.000 0.311 463 F C -0.788 175.033 175.800 0.035 0.000 1.088 463 F CA -1.006 56.901 58.000 -0.156 0.000 0.949 463 F CB 1.884 40.861 39.000 -0.038 0.000 1.322 463 F HN 0.367 nan 8.300 nan 0.000 0.461 464 S N 2.254 118.112 115.700 0.264 0.000 2.548 464 S HA 0.823 5.294 4.470 0.001 0.000 0.276 464 S C -1.926 172.759 174.600 0.142 0.000 1.129 464 S CA -0.487 57.802 58.200 0.150 0.000 0.931 464 S CB 1.417 64.736 63.200 0.197 0.000 1.068 464 S HN 0.756 nan 8.310 nan 0.000 0.480 465 L N 4.414 125.684 121.223 0.079 0.000 2.385 465 L HA 0.673 5.014 4.340 0.001 0.000 0.273 465 L C -0.919 175.957 176.870 0.011 0.000 0.990 465 L CA -0.266 54.610 54.840 0.059 0.000 0.821 465 L CB 1.934 44.043 42.059 0.084 0.000 1.279 465 L HN 0.661 nan 8.230 nan 0.000 0.412 466 I N 2.705 123.298 120.570 0.039 0.000 2.410 466 I HA 0.676 4.847 4.170 0.001 0.000 0.286 466 I C 0.158 176.343 176.117 0.114 0.000 1.009 466 I CA -0.124 61.231 61.300 0.091 0.000 1.111 466 I CB 1.748 39.877 38.000 0.215 0.000 1.262 466 I HN 0.796 nan 8.210 nan 0.000 0.443 467 A N 4.825 127.687 122.820 0.070 0.000 3.251 467 A HA 0.398 4.718 4.320 0.001 0.000 0.194 467 A C 0.844 178.452 177.584 0.041 0.000 1.365 467 A CA -0.032 52.042 52.037 0.061 0.000 1.543 467 A CB 0.241 19.264 19.000 0.039 0.000 1.626 467 A HN 0.609 nan 8.150 nan 0.000 0.563 468 D N -0.217 120.209 120.400 0.042 0.000 2.271 468 D HA 0.193 4.833 4.640 0.001 0.000 0.206 468 D C 0.661 177.010 176.300 0.082 0.000 0.967 468 D CA 1.228 55.256 54.000 0.047 0.000 0.867 468 D CB 0.302 41.148 40.800 0.075 0.000 0.960 468 D HN 0.462 nan 8.370 nan 0.000 0.509 469 G N -0.625 108.205 108.800 0.051 0.000 2.591 469 G HA2 0.156 4.116 3.960 0.001 0.000 0.306 469 G HA3 0.156 4.116 3.960 0.001 0.000 0.306 469 G C 0.012 174.882 174.900 -0.049 0.000 1.334 469 G CA -0.725 44.382 45.100 0.012 0.000 0.981 469 G HN 0.078 nan 8.290 nan 0.000 0.491 470 W N 1.987 123.204 121.300 -0.137 0.000 2.350 470 W HA -0.194 4.467 4.660 0.001 0.000 0.289 470 W C 1.984 178.398 176.519 -0.174 0.000 1.215 470 W CA 1.400 58.676 57.345 -0.115 0.000 1.236 470 W CB 0.154 29.578 29.460 -0.061 0.000 1.130 470 W HN 0.607 nan 8.180 nan 0.000 0.541 471 A N 0.325 123.013 122.820 -0.219 0.000 2.070 471 A HA -0.249 4.071 4.320 0.001 0.000 0.220 471 A C 1.791 179.112 177.584 -0.439 0.000 1.159 471 A CA 1.635 53.468 52.037 -0.340 0.000 0.656 471 A CB -0.736 18.078 19.000 -0.309 0.000 0.800 471 A HN 0.549 nan 8.150 nan 0.000 0.453 472 Q N -1.026 118.471 119.800 -0.504 0.000 2.432 472 Q HA 0.013 4.354 4.340 0.001 0.000 0.205 472 Q C 0.728 176.565 176.000 -0.272 0.000 0.945 472 Q CA -0.162 55.432 55.803 -0.347 0.000 0.924 472 Q CB -0.014 28.563 28.738 -0.268 0.000 1.016 472 Q HN 0.492 nan 8.270 nan 0.000 0.503 473 R N 1.686 121.954 120.500 -0.386 0.000 2.494 473 R HA 0.045 4.385 4.340 0.001 0.000 0.291 473 R C -1.188 174.939 176.300 -0.288 0.000 0.953 473 R CA 0.495 56.346 56.100 -0.415 0.000 1.098 473 R CB -0.097 29.713 30.300 -0.816 0.000 0.911 473 R HN 0.034 nan 8.270 nan 0.000 0.407 474 L N 5.465 126.576 121.223 -0.186 0.000 2.482 474 L HA 0.573 4.913 4.340 0.001 0.000 0.263 474 L C -1.501 175.285 176.870 -0.140 0.000 0.957 474 L CA -0.412 54.345 54.840 -0.138 0.000 0.836 474 L CB 1.753 43.778 42.059 -0.057 0.000 1.324 474 L HN 0.690 nan 8.230 nan 0.000 0.406 475 I N 3.253 123.717 120.570 -0.176 0.000 2.509 475 I HA 0.737 4.907 4.170 0.001 0.000 0.293 475 I C -0.246 175.640 176.117 -0.384 0.000 1.020 475 I CA -0.218 60.944 61.300 -0.230 0.000 1.088 475 I CB 2.158 40.122 38.000 -0.061 0.000 1.267 475 I HN 0.756 nan 8.210 nan 0.000 0.430 476 S N 4.157 119.380 115.700 -0.796 0.000 2.873 476 S HA 0.587 5.058 4.470 0.001 0.000 0.303 476 S C -2.000 172.080 174.600 -0.867 0.000 1.222 476 S CA -0.521 57.238 58.200 -0.736 0.000 0.923 476 S CB 1.910 64.745 63.200 -0.609 0.000 1.286 476 S HN 0.630 nan 8.310 nan 0.000 0.571 477 Q N 0.360 119.853 119.800 -0.512 0.000 2.340 477 Q HA 0.542 4.882 4.340 0.001 0.000 0.276 477 Q C -1.657 174.144 176.000 -0.331 0.000 1.048 477 Q CA -0.679 54.814 55.803 -0.516 0.000 0.832 477 Q CB 2.035 30.296 28.738 -0.796 0.000 1.373 477 Q HN 0.594 nan 8.270 nan 0.000 0.409 478 F N -1.013 118.578 119.950 -0.597 0.000 2.556 478 F HA 0.795 5.322 4.527 0.000 0.000 0.327 478 F C -1.202 173.901 175.800 -1.162 0.000 1.059 478 F CA -0.882 56.564 58.000 -0.922 0.000 0.953 478 F CB 0.867 38.919 39.000 -1.581 0.000 1.227 478 F HN 0.439 nan 8.300 nan 0.000 0.478 479 Y N -0.005 120.166 120.300 -0.215 0.000 2.686 479 Y HA 0.673 5.224 4.550 0.001 0.000 0.330 479 Y C -1.127 174.545 175.900 -0.379 0.000 1.082 479 Y CA -1.328 56.634 58.100 -0.230 0.000 1.158 479 Y CB 1.542 39.956 38.460 -0.076 0.000 1.333 479 Y HN 0.472 nan 8.280 nan 0.000 0.519 480 F N 0.309 120.316 119.950 0.096 0.000 2.458 480 F HA 0.289 4.816 4.527 0.000 0.000 0.336 480 F C 0.252 176.109 175.800 0.094 0.000 1.114 480 F CA -1.137 56.831 58.000 -0.054 0.000 0.987 480 F CB 1.345 40.184 39.000 -0.268 0.000 1.130 480 F HN 0.382 nan 8.300 nan 0.000 0.458 481 E N 1.550 121.955 120.200 0.342 0.000 2.608 481 E HA 0.167 4.517 4.350 0.001 0.000 0.259 481 E C 1.161 177.908 176.600 0.245 0.000 0.951 481 E CA 1.330 57.900 56.400 0.283 0.000 0.945 481 E CB 0.276 30.164 29.700 0.314 0.000 0.916 481 E HN 0.962 nan 8.360 nan 0.000 0.477 482 G N 4.054 112.950 108.800 0.160 0.000 2.205 482 G HA2 -0.300 3.660 3.960 0.001 0.000 0.261 482 G HA3 -0.300 3.660 3.960 0.001 0.000 0.261 482 G C 0.128 175.085 174.900 0.094 0.000 0.980 482 G CA 0.242 45.412 45.100 0.115 0.000 0.632 482 G HN 0.720 nan 8.290 nan 0.000 0.533 483 D N 1.527 121.996 120.400 0.115 0.000 2.472 483 D HA 0.284 4.924 4.640 0.001 0.000 0.248 483 D C 2.041 178.366 176.300 0.042 0.000 1.174 483 D CA 0.909 54.961 54.000 0.086 0.000 0.883 483 D CB 0.751 41.630 40.800 0.132 0.000 1.149 483 D HN 0.408 nan 8.370 nan 0.000 0.488 484 T N 1.630 116.195 114.554 0.018 0.000 3.007 484 T HA -0.085 4.266 4.350 0.001 0.000 0.270 484 T C 2.094 176.785 174.700 -0.015 0.000 1.107 484 T CA 0.383 62.481 62.100 -0.003 0.000 1.118 484 T CB -0.104 68.755 68.868 -0.015 0.000 0.889 484 T HN 0.435 nan 8.240 nan 0.000 0.506 485 L N -0.080 121.139 121.223 -0.007 0.000 2.376 485 L HA 0.207 4.548 4.340 0.001 0.000 0.219 485 L C 2.415 179.259 176.870 -0.044 0.000 1.133 485 L CA 0.489 55.326 54.840 -0.004 0.000 0.816 485 L CB -0.521 41.561 42.059 0.038 0.000 0.933 485 L HN 0.259 nan 8.230 nan 0.000 0.449 486 I N 0.059 120.585 120.570 -0.073 0.000 2.335 486 I HA -0.314 3.856 4.170 0.001 0.000 0.251 486 I C 1.757 177.785 176.117 -0.148 0.000 1.129 486 I CA 1.253 62.444 61.300 -0.181 0.000 1.402 486 I CB -0.248 37.655 38.000 -0.161 0.000 1.069 486 I HN 0.302 nan 8.210 nan 0.000 0.424 487 D N -0.086 120.266 120.400 -0.080 0.000 2.348 487 D HA -0.047 4.593 4.640 0.001 0.000 0.216 487 D C 1.824 178.094 176.300 -0.049 0.000 0.970 487 D CA 0.874 54.838 54.000 -0.060 0.000 0.889 487 D CB 0.216 40.995 40.800 -0.036 0.000 0.912 487 D HN 0.240 nan 8.370 nan 0.000 0.524 488 S N -0.415 115.260 115.700 -0.041 0.000 2.559 488 S HA 0.045 4.516 4.470 0.001 0.000 0.226 488 S C 0.664 175.263 174.600 -0.003 0.000 1.000 488 S CA -0.512 57.679 58.200 -0.015 0.000 0.948 488 S CB 0.762 63.966 63.200 0.007 0.000 0.870 488 S HN 0.281 nan 8.310 nan 0.000 0.497 489 C N 4.675 123.954 119.300 -0.036 0.000 2.627 489 C HA 0.298 4.758 4.460 0.001 0.000 0.404 489 C C -1.368 173.610 174.990 -0.020 0.000 1.340 489 C CA -1.710 57.298 59.018 -0.017 0.000 1.758 489 C CB 0.310 27.977 27.740 -0.123 0.000 2.501 489 C HN 0.293 nan 8.230 nan 0.000 0.588 490 P HA -0.046 nan 4.420 nan 0.000 0.221 490 P C 1.389 178.669 177.300 -0.033 0.000 1.150 490 P CA 1.369 64.494 63.100 0.042 0.000 0.800 490 P CB 0.063 31.832 31.700 0.114 0.000 0.787 491 I N -1.372 119.115 120.570 -0.138 0.000 2.286 491 I HA -0.183 3.987 4.170 0.001 0.000 0.245 491 I C 2.107 178.118 176.117 -0.175 0.000 1.104 491 I CA 0.971 62.079 61.300 -0.320 0.000 1.397 491 I CB -0.496 37.177 38.000 -0.545 0.000 1.072 491 I HN -0.066 nan 8.210 nan 0.000 0.417 492 L N 1.006 122.125 121.223 -0.174 0.000 2.141 492 L HA -0.124 4.216 4.340 0.001 0.000 0.209 492 L C 2.128 178.936 176.870 -0.104 0.000 1.094 492 L CA 1.826 56.563 54.840 -0.173 0.000 0.763 492 L CB -0.617 41.218 42.059 -0.374 0.000 0.908 492 L HN 0.051 nan 8.230 nan 0.000 0.437 493 K N -0.914 119.435 120.400 -0.084 0.000 2.504 493 K HA -0.039 4.281 4.320 0.001 0.000 0.195 493 K C 1.701 178.292 176.600 -0.015 0.000 1.036 493 K CA 1.081 57.341 56.287 -0.045 0.000 0.984 493 K CB -0.190 32.290 32.500 -0.034 0.000 0.788 493 K HN 0.590 nan 8.250 nan 0.000 0.488 494 T N -0.768 113.782 114.554 -0.006 0.000 2.962 494 T HA -0.019 4.331 4.350 0.001 0.000 0.270 494 T C 0.948 175.664 174.700 0.027 0.000 1.088 494 T CA 0.387 62.504 62.100 0.028 0.000 1.127 494 T CB -0.295 68.612 68.868 0.066 0.000 0.883 494 T HN 0.019 nan 8.240 nan 0.000 0.493 495 I N 3.198 123.775 120.570 0.011 0.000 2.452 495 I HA 0.172 4.343 4.170 0.001 0.000 0.287 495 I C -1.337 174.783 176.117 0.006 0.000 1.079 495 I CA -2.309 58.999 61.300 0.014 0.000 1.387 495 I CB 1.607 39.610 38.000 0.006 0.000 1.404 495 I HN 0.006 nan 8.210 nan 0.000 0.522 496 P HA -0.099 nan 4.420 nan 0.000 0.217 496 P C 0.115 177.416 177.300 0.002 0.000 1.150 496 P CA 0.891 63.997 63.100 0.010 0.000 0.832 496 P CB 0.120 31.831 31.700 0.019 0.000 0.787 497 S N -1.720 113.977 115.700 -0.005 0.000 2.537 497 S HA 0.365 4.836 4.470 0.001 0.000 0.301 497 S C 1.059 175.654 174.600 -0.008 0.000 1.092 497 S CA -0.585 57.611 58.200 -0.006 0.000 1.048 497 S CB 2.289 65.485 63.200 -0.007 0.000 1.053 497 S HN -0.198 nan 8.310 nan 0.000 0.501 498 E N 1.514 121.711 120.200 -0.006 0.000 2.110 498 E HA -0.225 4.125 4.350 0.001 0.000 0.193 498 E C 2.114 178.714 176.600 -0.000 0.000 0.988 498 E CA 2.223 58.620 56.400 -0.005 0.000 0.804 498 E CB -0.324 29.374 29.700 -0.004 0.000 0.745 498 E HN 0.864 nan 8.360 nan 0.000 0.458 499 Q N -0.540 119.260 119.800 -0.000 0.000 2.119 499 Q HA -0.175 4.165 4.340 0.001 0.000 0.201 499 Q C 2.004 178.007 176.000 0.006 0.000 0.972 499 Q CA 1.066 56.871 55.803 0.003 0.000 0.847 499 Q CB -0.253 28.484 28.738 -0.001 0.000 0.903 499 Q HN 0.211 nan 8.270 nan 0.000 0.433 500 Q N 1.042 120.839 119.800 -0.005 0.000 2.123 500 Q HA -0.008 4.333 4.340 0.001 0.000 0.199 500 Q C 2.069 178.083 176.000 0.024 0.000 0.966 500 Q CA 1.095 56.894 55.803 -0.007 0.000 0.845 500 Q CB -0.042 28.669 28.738 -0.044 0.000 0.907 500 Q HN 0.473 nan 8.270 nan 0.000 0.439 501 R N 0.204 120.712 120.500 0.013 0.000 2.105 501 R HA -0.069 4.271 4.340 0.001 0.000 0.239 501 R C 2.271 178.601 176.300 0.050 0.000 1.135 501 R CA 1.049 57.158 56.100 0.016 0.000 0.967 501 R CB -0.152 30.134 30.300 -0.024 0.000 0.861 501 R HN 0.148 nan 8.270 nan 0.000 0.442 502 R N 0.116 120.644 120.500 0.046 0.000 2.189 502 R HA -0.014 4.327 4.340 0.001 0.000 0.223 502 R C 2.025 178.394 176.300 0.116 0.000 1.092 502 R CA 0.977 57.119 56.100 0.070 0.000 0.989 502 R CB -0.129 30.200 30.300 0.047 0.000 0.876 502 R HN 0.194 nan 8.270 nan 0.000 0.457 503 A N 0.610 123.498 122.820 0.114 0.000 2.216 503 A HA -0.025 4.295 4.320 0.001 0.000 0.214 503 A C 1.642 179.416 177.584 0.317 0.000 1.160 503 A CA 0.794 52.918 52.037 0.145 0.000 0.725 503 A CB -0.105 18.943 19.000 0.080 0.000 0.784 503 A HN 0.194 nan 8.150 nan 0.000 0.472 504 L N -0.374 121.051 121.223 0.337 0.000 2.700 504 L HA 0.344 4.684 4.340 0.001 0.000 0.234 504 L C -0.421 176.641 176.870 0.319 0.000 1.156 504 L CA -0.092 55.016 54.840 0.447 0.000 0.946 504 L CB 0.081 42.396 42.059 0.425 0.000 1.216 504 L HN 0.237 nan 8.230 nan 0.000 0.493 505 I N 0.822 121.565 120.570 0.288 0.000 2.321 505 I HA 0.333 4.503 4.170 0.001 0.000 0.291 505 I C 0.599 176.813 176.117 0.162 0.000 0.998 505 I CA -0.353 61.054 61.300 0.180 0.000 1.227 505 I CB 1.553 39.649 38.000 0.161 0.000 1.368 505 I HN -0.024 nan 8.210 nan 0.000 0.466 506 A N 7.688 130.488 122.820 -0.033 0.000 2.363 506 A HA 0.584 4.905 4.320 0.001 0.000 0.270 506 A C -0.423 177.326 177.584 0.274 0.000 1.121 506 A CA -0.370 51.680 52.037 0.023 0.000 0.800 506 A CB 0.357 19.106 19.000 -0.418 0.000 1.052 506 A HN 0.529 nan 8.150 nan 0.000 0.493 507 L N 1.783 123.186 121.223 0.300 0.000 2.307 507 L HA 0.358 4.698 4.340 0.001 0.000 0.282 507 L C 0.852 177.867 176.870 0.242 0.000 1.051 507 L CA -0.191 54.817 54.840 0.279 0.000 0.804 507 L CB 0.939 43.089 42.059 0.151 0.000 1.197 507 L HN 0.936 nan 8.230 nan 0.000 0.431 508 E N 1.776 122.044 120.200 0.114 0.000 2.465 508 E HA -0.093 4.258 4.350 0.001 0.000 0.260 508 E C -0.795 175.771 176.600 -0.056 0.000 0.980 508 E CA 0.126 56.414 56.400 -0.186 0.000 0.927 508 E CB 0.599 30.257 29.700 -0.070 0.000 0.934 508 E HN 0.456 nan 8.360 nan 0.000 0.459 509 D N 4.533 124.918 120.400 -0.025 0.000 2.456 509 D HA 0.116 4.757 4.640 0.001 0.000 0.287 509 D C 0.517 176.742 176.300 -0.125 0.000 1.186 509 D CA -0.283 53.724 54.000 0.011 0.000 0.916 509 D CB 0.404 41.299 40.800 0.158 0.000 1.029 509 D HN 0.469 nan 8.370 nan 0.000 0.498 510 K N -0.067 120.083 120.400 -0.416 0.000 2.152 510 K HA -0.086 4.235 4.320 0.001 0.000 0.206 510 K C 1.465 177.681 176.600 -0.640 0.000 1.048 510 K CA 1.036 56.715 56.287 -1.014 0.000 0.933 510 K CB 0.316 32.344 32.500 -0.786 0.000 0.721 510 K HN 0.089 nan 8.250 nan 0.000 0.447 511 S N 0.915 116.447 115.700 -0.280 0.000 2.481 511 S HA 0.006 4.476 4.470 0.001 0.000 0.231 511 S C 1.013 175.571 174.600 -0.069 0.000 0.996 511 S CA 0.567 58.675 58.200 -0.154 0.000 0.942 511 S CB -0.048 63.101 63.200 -0.086 0.000 0.768 511 S HN 0.336 nan 8.310 nan 0.000 0.520 512 N N 0.652 119.339 118.700 -0.023 0.000 2.270 512 N HA 0.182 4.922 4.740 0.001 0.000 0.198 512 N C -0.542 175.058 175.510 0.150 0.000 1.117 512 N CA 0.082 53.159 53.050 0.046 0.000 0.845 512 N CB 0.016 38.526 38.487 0.038 0.000 0.980 512 N HN 0.211 nan 8.380 nan 0.000 0.486 513 F N 1.222 121.125 119.950 -0.079 0.000 2.496 513 F HA 0.207 4.734 4.527 0.001 0.000 0.344 513 F C 1.214 176.979 175.800 -0.059 0.000 1.155 513 F CA -0.773 57.180 58.000 -0.078 0.000 1.302 513 F CB 0.359 39.318 39.000 -0.067 0.000 1.159 513 F HN -0.195 nan 8.300 nan 0.000 0.595 514 I N 3.506 124.144 120.570 0.113 0.000 2.328 514 I HA 0.123 4.294 4.170 0.001 0.000 0.287 514 I C 0.118 176.264 176.117 0.048 0.000 1.012 514 I CA -0.930 60.401 61.300 0.052 0.000 1.195 514 I CB 0.889 38.894 38.000 0.008 0.000 1.350 514 I HN 0.494 nan 8.210 nan 0.000 0.464 515 E N 6.905 127.139 120.200 0.056 0.000 2.568 515 E HA -0.087 4.264 4.350 0.001 0.000 0.262 515 E C 0.713 177.327 176.600 0.024 0.000 0.961 515 E CA 0.545 56.973 56.400 0.047 0.000 0.945 515 E CB 0.550 30.272 29.700 0.036 0.000 0.924 515 E HN 0.826 nan 8.360 nan 0.000 0.467 516 A N 2.357 125.189 122.820 0.019 0.000 2.826 516 A HA -0.281 4.040 4.320 0.001 0.000 0.274 516 A C 0.595 178.175 177.584 -0.005 0.000 1.443 516 A CA 1.819 53.860 52.037 0.006 0.000 0.833 516 A CB -1.682 17.322 19.000 0.007 0.000 1.023 516 A HN 0.821 nan 8.150 nan 0.000 0.600 517 D N -2.224 118.167 120.400 -0.015 0.000 2.845 517 D HA 0.339 4.979 4.640 0.001 0.000 0.155 517 D C 0.206 176.471 176.300 -0.058 0.000 1.490 517 D CA 1.172 55.157 54.000 -0.025 0.000 1.548 517 D CB 0.314 41.106 40.800 -0.013 0.000 1.523 517 D HN 0.483 nan 8.370 nan 0.000 0.233 518 S N -0.156 115.493 115.700 -0.086 0.000 2.564 518 S HA 0.608 5.079 4.470 0.001 0.000 0.274 518 S C -0.468 173.949 174.600 -0.306 0.000 1.124 518 S CA -0.768 57.341 58.200 -0.151 0.000 0.869 518 S CB 2.779 65.919 63.200 -0.099 0.000 1.105 518 S HN 0.135 nan 8.310 nan 0.000 0.472 519 R N 0.007 120.211 120.500 -0.494 0.000 2.531 519 R HA 0.725 5.065 4.340 0.001 0.000 0.260 519 R C -0.538 175.464 176.300 -0.496 0.000 1.144 519 R CA -0.590 54.862 56.100 -1.080 0.000 1.171 519 R CB 0.616 30.244 30.300 -1.120 0.000 1.199 519 R HN 0.590 nan 8.270 nan 0.000 0.594 520 C N 0.563 119.639 119.300 -0.373 0.000 2.880 520 C HA 0.569 5.030 4.460 0.001 0.000 0.320 520 C C -1.690 173.258 174.990 -0.069 0.000 1.176 520 C CA -0.641 58.343 59.018 -0.057 0.000 1.390 520 C CB 0.551 28.298 27.740 0.012 0.000 1.846 520 C HN 0.717 nan 8.230 nan 0.000 0.478 521 Y N 2.796 123.168 120.300 0.120 0.000 2.446 521 Y HA 0.700 5.250 4.550 0.000 0.000 0.345 521 Y C 0.170 176.159 175.900 0.148 0.000 0.984 521 Y CA -0.463 57.731 58.100 0.157 0.000 1.058 521 Y CB 1.307 39.866 38.460 0.164 0.000 1.220 521 Y HN 0.709 nan 8.280 nan 0.000 0.455 522 R N 2.709 123.365 120.500 0.260 0.000 2.393 522 R HA 0.622 4.962 4.340 0.001 0.000 0.310 522 R C -2.277 174.073 176.300 0.084 0.000 0.968 522 R CA -0.633 55.534 56.100 0.111 0.000 0.867 522 R CB 0.536 30.864 30.300 0.047 0.000 1.124 522 R HN 0.546 nan 8.270 nan 0.000 0.450 523 F N 3.746 123.564 119.950 -0.220 0.000 2.787 523 F HA 0.385 4.911 4.527 -0.000 0.000 0.340 523 F C -1.575 174.131 175.800 -0.157 0.000 1.232 523 F CA -0.960 56.874 58.000 -0.276 0.000 1.051 523 F CB 1.458 40.067 39.000 -0.651 0.000 1.330 523 F HN 0.594 nan 8.300 nan 0.000 0.522 524 D N 5.947 125.912 120.400 -0.724 0.000 2.229 524 D HA 0.598 5.238 4.640 0.001 0.000 0.249 524 D C -0.363 175.469 176.300 -0.780 0.000 1.027 524 D CA 0.081 53.779 54.000 -0.502 0.000 0.923 524 D CB 2.350 43.023 40.800 -0.211 0.000 1.174 524 D HN 0.442 nan 8.370 nan 0.000 0.443 525 I N 0.379 120.713 120.570 -0.394 0.000 2.545 525 I HA 0.261 4.431 4.170 0.001 0.000 0.292 525 I C -0.348 175.708 176.117 -0.102 0.000 1.040 525 I CA -0.540 60.588 61.300 -0.287 0.000 1.068 525 I CB 2.324 40.206 38.000 -0.197 0.000 1.251 525 I HN 0.038 nan 8.210 nan 0.000 0.424 526 T N 6.335 120.858 114.554 -0.050 0.000 2.792 526 T HA 0.621 4.971 4.350 0.001 0.000 0.280 526 T C -0.261 174.445 174.700 0.010 0.000 0.990 526 T CA -0.482 61.604 62.100 -0.024 0.000 0.960 526 T CB 1.172 70.013 68.868 -0.046 0.000 0.939 526 T HN 0.247 nan 8.240 nan 0.000 0.439 527 L N 2.031 123.262 121.223 0.013 0.000 2.331 527 L HA 0.603 4.944 4.340 0.001 0.000 0.268 527 L C 0.789 177.668 176.870 0.015 0.000 1.015 527 L CA -1.402 53.451 54.840 0.022 0.000 0.807 527 L CB 1.176 43.252 42.059 0.028 0.000 1.293 527 L HN 0.428 nan 8.230 nan 0.000 0.451 528 R N -0.119 120.397 120.500 0.028 0.000 2.679 528 R HA 0.317 4.657 4.340 0.001 0.000 0.268 528 R C 0.045 176.479 176.300 0.223 0.000 1.044 528 R CA 0.068 56.217 56.100 0.081 0.000 1.105 528 R CB 0.353 30.711 30.300 0.096 0.000 0.989 528 R HN 0.791 nan 8.270 nan 0.000 0.447 529 G N 1.227 110.122 108.800 0.158 0.000 2.473 529 G HA2 0.426 4.386 3.960 0.001 0.000 0.321 529 G HA3 0.426 4.386 3.960 0.001 0.000 0.321 529 G C -0.815 174.244 174.900 0.265 0.000 1.200 529 G CA -0.767 44.472 45.100 0.231 0.000 0.963 529 G HN 0.406 nan 8.290 nan 0.000 0.483 530 R N -0.031 120.431 120.500 -0.063 0.000 2.459 530 R HA 0.393 4.733 4.340 0.001 0.000 0.281 530 R C 0.188 176.585 176.300 0.162 0.000 1.050 530 R CA -0.415 55.531 56.100 -0.258 0.000 1.055 530 R CB 1.191 31.133 30.300 -0.597 0.000 1.045 530 R HN 0.472 nan 8.270 nan 0.000 0.495 531 R N 0.825 121.410 120.500 0.142 0.000 2.536 531 R HA 0.430 4.770 4.340 0.001 0.000 0.279 531 R C -0.497 175.885 176.300 0.136 0.000 1.001 531 R CA -0.631 55.511 56.100 0.070 0.000 1.027 531 R CB 1.560 31.889 30.300 0.047 0.000 1.096 531 R HN 0.539 nan 8.270 nan 0.000 0.502 532 A N 1.296 124.100 122.820 -0.026 0.000 2.302 532 A HA 0.418 4.739 4.320 0.001 0.000 0.285 532 A C -0.336 177.065 177.584 -0.304 0.000 1.105 532 A CA -0.323 51.514 52.037 -0.335 0.000 0.816 532 A CB 0.923 19.608 19.000 -0.526 0.000 1.067 532 A HN 0.606 nan 8.150 nan 0.000 0.489 533 T N 1.261 115.531 114.554 -0.474 0.000 2.794 533 T HA 0.484 4.834 4.350 0.001 0.000 0.280 533 T C -0.431 173.896 174.700 -0.622 0.000 0.987 533 T CA 0.312 62.216 62.100 -0.327 0.000 0.993 533 T CB 0.460 69.210 68.868 -0.198 0.000 0.939 533 T HN 0.531 nan 8.240 nan 0.000 0.449 534 Y N 0.626 120.760 120.300 -0.276 0.000 2.471 534 Y HA 0.405 4.955 4.550 0.001 0.000 0.249 534 Y C 0.316 175.643 175.900 -0.954 0.000 1.116 534 Y CA -0.389 57.360 58.100 -0.584 0.000 1.240 534 Y CB 0.463 38.511 38.460 -0.685 0.000 1.251 534 Y HN 0.572 nan 8.280 nan 0.000 0.527 535 F N -0.211 119.778 119.950 0.065 0.000 3.114 535 F HA 0.355 4.882 4.527 0.000 0.000 0.195 535 F C 0.350 176.151 175.800 0.002 0.000 1.540 535 F CA -1.210 56.811 58.000 0.036 0.000 0.910 535 F CB -0.422 38.602 39.000 0.040 0.000 1.972 535 F HN -0.449 nan 8.300 nan 0.000 0.385 536 E N 1.186 121.507 120.200 0.203 0.000 2.415 536 E HA 0.069 4.419 4.350 0.001 0.000 0.263 536 E C -0.831 175.800 176.600 0.052 0.000 0.995 536 E CA 0.045 56.501 56.400 0.094 0.000 0.915 536 E CB -0.061 29.692 29.700 0.089 0.000 0.951 536 E HN 0.225 nan 8.360 nan 0.000 0.449 537 N N 2.711 121.421 118.700 0.017 0.000 2.589 537 N HA 0.092 4.832 4.740 0.001 0.000 0.232 537 N C -0.729 174.793 175.510 0.020 0.000 1.015 537 N CA -0.187 52.864 53.050 0.003 0.000 0.931 537 N CB 0.594 39.066 38.487 -0.025 0.000 1.150 537 N HN 0.264 nan 8.380 nan 0.000 0.512 538 D N 2.479 122.899 120.400 0.033 0.000 2.349 538 D HA -0.038 4.603 4.640 0.001 0.000 0.215 538 D C 1.613 177.937 176.300 0.040 0.000 1.016 538 D CA 0.067 54.089 54.000 0.037 0.000 0.870 538 D CB 0.286 41.112 40.800 0.044 0.000 0.917 538 D HN 0.418 nan 8.370 nan 0.000 0.524 539 L N 0.104 121.352 121.223 0.043 0.000 2.081 539 L HA -0.109 4.232 4.340 0.001 0.000 0.212 539 L C 1.043 177.940 176.870 0.045 0.000 1.080 539 L CA 1.514 56.385 54.840 0.052 0.000 0.754 539 L CB -0.232 41.863 42.059 0.060 0.000 0.893 539 L HN -0.093 nan 8.230 nan 0.000 0.433 540 T N 0.000 114.575 114.554 0.035 0.000 3.816 540 T HA 0.000 4.350 4.350 0.001 0.000 0.228 540 T CA 0.000 62.118 62.100 0.030 0.000 1.349 540 T CB 0.000 68.885 68.868 0.028 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658