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 2buz_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 0.000 175.718 176.117 -0.664 0.000 1.063 303 I CA 0.000 60.962 61.300 -0.563 0.000 1.566 303 I CB 0.000 37.576 38.000 -0.706 0.000 1.214 304 I N 4.312 124.468 120.570 -0.690 0.000 2.321 304 I HA 0.317 4.488 4.170 0.001 0.000 0.291 304 I C -0.735 175.038 176.117 -0.574 0.000 0.998 304 I CA -0.208 60.798 61.300 -0.489 0.000 1.227 304 I CB 0.956 38.759 38.000 -0.329 0.000 1.368 304 I HN 0.427 nan 8.210 nan 0.000 0.466 305 W N 4.701 125.921 121.300 -0.134 0.000 2.316 305 W HA 0.567 5.228 4.660 0.000 0.000 0.321 305 W C 0.908 177.360 176.519 -0.111 0.000 1.203 305 W CA -0.201 57.066 57.345 -0.132 0.000 1.214 305 W CB 1.025 30.421 29.460 -0.108 0.000 1.169 305 W HN 0.534 nan 8.180 nan 0.000 0.561 306 G N 0.573 109.463 108.800 0.151 0.000 2.945 306 G HA2 0.660 4.620 3.960 0.001 0.000 0.156 306 G HA3 0.660 4.620 3.960 0.001 0.000 0.156 306 G C -0.768 174.172 174.900 0.066 0.000 1.375 306 G CA -0.539 44.606 45.100 0.076 0.000 1.039 306 G HN 0.673 nan 8.290 nan 0.000 0.586 307 A N -1.674 121.183 122.820 0.062 0.000 2.257 307 A HA 0.658 4.979 4.320 0.001 0.000 0.289 307 A C -0.888 176.698 177.584 0.003 0.000 1.095 307 A CA -0.531 51.545 52.037 0.064 0.000 0.836 307 A CB 0.164 19.235 19.000 0.118 0.000 1.111 307 A HN 0.452 nan 8.150 nan 0.000 0.497 308 Y N 0.281 120.659 120.300 0.130 0.000 2.480 308 Y HA 0.320 4.870 4.550 0.000 0.000 0.338 308 Y C 1.297 177.288 175.900 0.152 0.000 1.220 308 Y CA 0.950 59.133 58.100 0.139 0.000 1.430 308 Y CB 0.533 39.047 38.460 0.089 0.000 1.311 308 Y HN 0.808 nan 8.280 nan 0.000 0.575 309 A N 3.468 126.475 122.820 0.312 0.000 2.520 309 A HA 0.023 4.344 4.320 0.001 0.000 0.235 309 A C 0.261 177.964 177.584 0.199 0.000 1.065 309 A CA -0.516 51.676 52.037 0.258 0.000 0.764 309 A CB -0.079 19.079 19.000 0.264 0.000 1.002 309 A HN 0.804 nan 8.150 nan 0.000 0.502 310 Q N 1.150 121.042 119.800 0.154 0.000 2.349 310 Q HA 0.047 4.388 4.340 0.001 0.000 0.287 310 Q C 0.404 176.463 176.000 0.098 0.000 1.044 310 Q CA 0.034 55.907 55.803 0.116 0.000 0.918 310 Q CB 0.384 29.181 28.738 0.098 0.000 1.242 310 Q HN 0.706 nan 8.270 nan 0.000 0.405 311 R N 3.503 124.047 120.500 0.074 0.000 2.537 311 R HA -0.012 4.329 4.340 0.001 0.000 0.280 311 R C -0.589 175.767 176.300 0.093 0.000 1.058 311 R CA 0.205 56.347 56.100 0.070 0.000 1.057 311 R CB 0.352 30.653 30.300 0.002 0.000 0.973 311 R HN 0.783 nan 8.270 nan 0.000 0.438 312 N N 2.447 121.225 118.700 0.130 0.000 2.482 312 N HA -0.018 4.722 4.740 0.001 0.000 0.242 312 N C 0.840 176.450 175.510 0.167 0.000 1.100 312 N CA -0.307 52.811 53.050 0.113 0.000 0.946 312 N CB 0.886 39.419 38.487 0.076 0.000 1.227 312 N HN 0.766 nan 8.380 nan 0.000 0.508 313 T N 0.502 115.132 114.554 0.126 0.000 2.897 313 T HA -0.161 4.190 4.350 0.001 0.000 0.271 313 T C 1.026 175.802 174.700 0.127 0.000 1.084 313 T CA 1.141 63.320 62.100 0.132 0.000 1.123 313 T CB -0.167 68.746 68.868 0.075 0.000 0.865 313 T HN 0.558 nan 8.240 nan 0.000 0.496 314 E N 1.000 121.252 120.200 0.086 0.000 2.478 314 E HA -0.024 4.327 4.350 0.001 0.000 0.198 314 E C 0.985 177.605 176.600 0.033 0.000 1.046 314 E CA 0.572 57.006 56.400 0.057 0.000 0.870 314 E CB 0.039 29.763 29.700 0.040 0.000 0.818 314 E HN 0.508 nan 8.360 nan 0.000 0.527 315 D N -0.390 120.023 120.400 0.021 0.000 2.340 315 D HA 0.063 4.703 4.640 0.001 0.000 0.217 315 D C 0.062 176.198 176.300 -0.272 0.000 1.081 315 D CA 0.405 54.338 54.000 -0.110 0.000 0.842 315 D CB 0.275 40.976 40.800 -0.166 0.000 0.934 315 D HN 0.173 nan 8.370 nan 0.000 0.511 316 H N -0.519 118.564 119.070 0.022 0.000 2.894 316 H HA 0.322 4.879 4.556 0.002 0.000 0.368 316 H C -2.245 173.098 175.328 0.025 0.000 1.181 316 H CA -1.560 54.501 56.048 0.022 0.000 1.146 316 H CB 2.119 31.889 29.762 0.015 0.000 1.839 316 H HN -0.151 nan 8.280 nan 0.000 0.557 317 P HA 0.120 nan 4.420 nan 0.000 0.274 317 P C -2.476 174.887 177.300 0.105 0.000 1.246 317 P CA -1.115 62.050 63.100 0.107 0.000 0.795 317 P CB 0.289 32.047 31.700 0.097 0.000 1.006 318 P HA 0.218 nan 4.420 nan 0.000 0.280 318 P C 0.266 177.616 177.300 0.084 0.000 1.272 318 P CA -0.435 62.716 63.100 0.084 0.000 0.819 318 P CB 0.918 32.671 31.700 0.088 0.000 1.122 319 A N 0.663 123.536 122.820 0.089 0.000 1.897 319 A HA -0.119 4.201 4.320 0.001 0.000 0.215 319 A C 0.874 178.530 177.584 0.121 0.000 1.181 319 A CA 1.126 53.214 52.037 0.085 0.000 0.620 319 A CB -1.219 17.825 19.000 0.073 0.000 0.821 319 A HN 0.626 nan 8.150 nan 0.000 0.443 320 Y N 0.432 120.738 120.300 0.011 0.000 2.383 320 Y HA 0.495 5.045 4.550 0.001 0.000 0.344 320 Y C -0.099 175.818 175.900 0.029 0.000 0.986 320 Y CA -1.179 56.925 58.100 0.007 0.000 1.175 320 Y CB 0.464 38.926 38.460 0.003 0.000 1.152 320 Y HN 0.237 nan 8.280 nan 0.000 0.511 321 A N 9.385 131.956 122.820 -0.414 0.000 2.702 321 A HA 0.397 4.717 4.320 0.001 0.000 0.305 321 A C -2.144 175.201 177.584 -0.398 0.000 1.213 321 A CA -1.376 50.476 52.037 -0.309 0.000 0.745 321 A CB 0.567 19.548 19.000 -0.032 0.000 1.161 321 A HN 0.616 nan 8.150 nan 0.000 0.445 322 P HA -0.174 nan 4.420 nan 0.000 0.220 322 P C 1.442 178.671 177.300 -0.119 0.000 1.144 322 P CA 2.003 64.881 63.100 -0.370 0.000 0.800 322 P CB 0.134 31.650 31.700 -0.306 0.000 0.772 323 G N -2.148 106.617 108.800 -0.058 0.000 2.650 323 G HA2 -0.183 3.778 3.960 0.001 0.000 0.214 323 G HA3 -0.183 3.778 3.960 0.001 0.000 0.214 323 G C 0.136 175.102 174.900 0.111 0.000 1.136 323 G CA 0.069 45.175 45.100 0.010 0.000 0.789 323 G HN 0.250 nan 8.290 nan 0.000 0.536 324 Y N 1.850 122.136 120.300 -0.025 0.000 2.717 324 Y HA 0.433 4.984 4.550 0.001 0.000 0.329 324 Y C 1.263 177.180 175.900 0.028 0.000 1.017 324 Y CA -2.068 56.073 58.100 0.068 0.000 1.275 324 Y CB 0.209 38.715 38.460 0.076 0.000 1.109 324 Y HN 0.005 nan 8.280 nan 0.000 0.511 325 K N 1.499 122.006 120.400 0.178 0.000 2.113 325 K HA -0.148 4.172 4.320 0.001 0.000 0.208 325 K C 1.497 178.055 176.600 -0.070 0.000 1.047 325 K CA 2.087 58.386 56.287 0.021 0.000 0.928 325 K CB 0.066 32.575 32.500 0.015 0.000 0.716 325 K HN 0.527 nan 8.250 nan 0.000 0.446 326 T N 0.741 115.218 114.554 -0.128 0.000 2.929 326 T HA -0.117 4.234 4.350 0.001 0.000 0.271 326 T C 1.985 176.489 174.700 -0.326 0.000 1.085 326 T CA 1.493 63.471 62.100 -0.204 0.000 1.125 326 T CB -0.206 68.561 68.868 -0.168 0.000 0.874 326 T HN 0.388 nan 8.240 nan 0.000 0.494 327 S N 0.964 116.358 115.700 -0.509 0.000 2.481 327 S HA -0.022 4.448 4.470 0.001 0.000 0.231 327 S C 2.063 176.617 174.600 -0.076 0.000 0.996 327 S CA 0.283 58.289 58.200 -0.323 0.000 0.942 327 S CB -0.681 62.321 63.200 -0.330 0.000 0.768 327 S HN 0.302 nan 8.310 nan 0.000 0.520 328 V N 1.692 121.585 119.914 -0.034 0.000 2.392 328 V HA -0.077 4.043 4.120 0.001 0.000 0.249 328 V C 2.139 178.300 176.094 0.111 0.000 1.059 328 V CA 1.786 64.172 62.300 0.143 0.000 1.051 328 V CB -0.639 31.249 31.823 0.109 0.000 0.658 328 V HN 0.551 nan 8.190 nan 0.000 0.455 329 L N -1.015 120.225 121.223 0.029 0.000 2.640 329 L HA 0.245 4.586 4.340 0.001 0.000 0.230 329 L C 1.496 178.363 176.870 -0.005 0.000 1.123 329 L CA 0.253 55.099 54.840 0.011 0.000 0.900 329 L CB 0.035 42.093 42.059 -0.001 0.000 1.146 329 L HN 0.142 nan 8.230 nan 0.000 0.484 330 R N -0.223 120.268 120.500 -0.016 0.000 2.662 330 R HA 0.197 4.538 4.340 0.001 0.000 0.396 330 R C -0.191 176.103 176.300 -0.010 0.000 1.096 330 R CA -0.106 55.978 56.100 -0.027 0.000 1.081 330 R CB 0.797 31.062 30.300 -0.059 0.000 1.382 330 R HN 0.128 nan 8.270 nan 0.000 0.580 331 S N 0.279 115.992 115.700 0.023 0.000 2.532 331 S HA 0.575 5.046 4.470 0.001 0.000 0.299 331 S C -2.443 172.169 174.600 0.020 0.000 1.105 331 S CA -1.623 56.603 58.200 0.043 0.000 1.018 331 S CB 2.015 65.293 63.200 0.130 0.000 1.021 331 S HN -0.085 nan 8.310 nan 0.000 0.483 332 P HA 0.210 nan 4.420 nan 0.000 0.269 332 P C 0.423 177.710 177.300 -0.023 0.000 1.209 332 P CA -0.521 62.575 63.100 -0.007 0.000 0.776 332 P CB 0.741 32.440 31.700 -0.003 0.000 0.876 333 K N 1.688 122.065 120.400 -0.039 0.000 2.262 333 K HA 0.042 4.362 4.320 0.001 0.000 0.200 333 K C 0.375 176.949 176.600 -0.043 0.000 1.049 333 K CA 0.322 56.570 56.287 -0.064 0.000 0.979 333 K CB 0.092 32.549 32.500 -0.072 0.000 0.773 333 K HN 0.271 nan 8.250 nan 0.000 0.474 334 N N 1.495 120.180 118.700 -0.026 0.000 2.513 334 N HA 0.153 4.894 4.740 0.001 0.000 0.274 334 N C -0.567 174.939 175.510 -0.007 0.000 1.189 334 N CA 0.117 53.157 53.050 -0.016 0.000 0.975 334 N CB 1.449 39.930 38.487 -0.010 0.000 1.157 334 N HN 0.311 nan 8.380 nan 0.000 0.465 335 A N 1.660 124.478 122.820 -0.003 0.000 2.425 335 A HA 0.245 4.566 4.320 0.001 0.000 0.242 335 A C 0.572 178.160 177.584 0.006 0.000 1.077 335 A CA -0.278 51.762 52.037 0.005 0.000 0.781 335 A CB 0.055 19.060 19.000 0.008 0.000 1.020 335 A HN 0.624 nan 8.150 nan 0.000 0.494 336 L N 1.218 122.446 121.223 0.009 0.000 2.439 336 L HA 0.192 4.532 4.340 0.001 0.000 0.269 336 L C -0.062 176.815 176.870 0.012 0.000 1.179 336 L CA 0.118 54.962 54.840 0.008 0.000 0.828 336 L CB 0.317 42.379 42.059 0.005 0.000 1.106 336 L HN 0.527 nan 8.230 nan 0.000 0.467 337 I N 1.807 122.385 120.570 0.014 0.000 2.304 337 I HA 0.108 4.279 4.170 0.001 0.000 0.291 337 I C 0.178 176.308 176.117 0.022 0.000 1.018 337 I CA 0.044 61.354 61.300 0.018 0.000 1.260 337 I CB 1.268 39.278 38.000 0.018 0.000 1.390 337 I HN 0.577 nan 8.210 nan 0.000 0.475 338 S N 7.515 123.230 115.700 0.026 0.000 2.523 338 S HA 0.533 5.004 4.470 0.001 0.000 0.275 338 S C -0.113 174.509 174.600 0.037 0.000 1.281 338 S CA -0.512 57.707 58.200 0.032 0.000 1.050 338 S CB 0.674 63.895 63.200 0.035 0.000 0.937 338 S HN 0.506 nan 8.310 nan 0.000 0.492 339 I N -0.254 120.342 120.570 0.044 0.000 2.846 339 I HA 0.914 5.085 4.170 0.001 0.000 0.307 339 I C -0.147 176.006 176.117 0.059 0.000 1.053 339 I CA -1.510 59.819 61.300 0.048 0.000 1.050 339 I CB 1.655 39.685 38.000 0.050 0.000 1.239 339 I HN 0.535 nan 8.210 nan 0.000 0.439 340 A N 3.192 126.047 122.820 0.058 0.000 2.354 340 A HA 0.374 4.695 4.320 0.001 0.000 0.269 340 A C 0.014 177.645 177.584 0.078 0.000 1.109 340 A CA -0.424 51.654 52.037 0.067 0.000 0.800 340 A CB 0.075 19.110 19.000 0.058 0.000 1.045 340 A HN 0.834 nan 8.150 nan 0.000 0.489 341 E N 0.669 120.927 120.200 0.096 0.000 2.383 341 E HA 0.369 4.720 4.350 0.001 0.000 0.264 341 E C 0.498 177.157 176.600 0.097 0.000 1.050 341 E CA 0.340 56.807 56.400 0.112 0.000 0.896 341 E CB 0.750 30.543 29.700 0.155 0.000 0.982 341 E HN 0.800 nan 8.360 nan 0.000 0.424 342 T N -1.529 113.082 114.554 0.097 0.000 2.773 342 T HA 0.299 4.649 4.350 0.001 0.000 0.278 342 T C 1.149 175.902 174.700 0.089 0.000 1.011 342 T CA -0.872 61.276 62.100 0.079 0.000 1.014 342 T CB 0.329 69.233 68.868 0.061 0.000 1.293 342 T HN 0.374 nan 8.240 nan 0.000 0.554 343 L N 0.568 121.832 121.223 0.069 0.000 2.189 343 L HA -0.121 4.220 4.340 0.001 0.000 0.214 343 L C 2.941 179.849 176.870 0.063 0.000 1.097 343 L CA 1.349 56.230 54.840 0.067 0.000 0.764 343 L CB -0.727 41.359 42.059 0.045 0.000 0.900 343 L HN 0.737 nan 8.230 nan 0.000 0.436 344 S N -0.295 115.435 115.700 0.050 0.000 2.382 344 S HA -0.180 4.291 4.470 0.001 0.000 0.228 344 S C 1.725 176.376 174.600 0.086 0.000 1.027 344 S CA 1.368 59.584 58.200 0.027 0.000 0.991 344 S CB -0.083 63.127 63.200 0.017 0.000 0.823 344 S HN 0.438 nan 8.310 nan 0.000 0.469 345 E N 0.524 120.811 120.200 0.144 0.000 2.318 345 E HA 0.020 4.371 4.350 0.001 0.000 0.193 345 E C 1.843 178.586 176.600 0.240 0.000 0.998 345 E CA 0.420 56.949 56.400 0.215 0.000 0.859 345 E CB -0.031 29.779 29.700 0.184 0.000 0.812 345 E HN 0.520 nan 8.360 nan 0.000 0.492 346 V N -1.610 118.443 119.914 0.232 0.000 3.647 346 V HA 0.209 4.330 4.120 0.001 0.000 0.279 346 V C 0.742 176.978 176.094 0.237 0.000 1.314 346 V CA 0.481 62.972 62.300 0.317 0.000 1.125 346 V CB -0.614 31.369 31.823 0.266 0.000 0.907 346 V HN 0.127 nan 8.190 nan 0.000 0.434 347 T N -1.376 113.272 114.554 0.156 0.000 2.936 347 T HA 0.901 5.252 4.350 0.001 0.000 0.282 347 T C -0.240 174.511 174.700 0.086 0.000 1.003 347 T CA -0.019 62.138 62.100 0.095 0.000 1.005 347 T CB 1.998 70.892 68.868 0.043 0.000 1.097 347 T HN 1.370 nan 8.240 nan 0.000 0.532 348 A N 1.195 124.020 122.820 0.009 0.000 2.601 348 A HA 0.806 5.126 4.320 0.001 0.000 0.291 348 A C -2.929 174.545 177.584 -0.184 0.000 1.075 348 A CA -1.423 50.616 52.037 0.004 0.000 0.671 348 A CB 0.274 19.344 19.000 0.116 0.000 1.277 348 A HN 0.806 nan 8.150 nan 0.000 0.417 349 P HA 0.420 nan 4.420 nan 0.000 0.274 349 P C -1.177 175.754 177.300 -0.615 0.000 1.246 349 P CA 0.013 62.888 63.100 -0.376 0.000 0.795 349 P CB 0.449 31.914 31.700 -0.392 0.000 1.006 350 H N 0.280 119.105 119.070 -0.408 0.000 2.489 350 H HA 0.378 4.934 4.556 0.001 0.000 0.343 350 H C -0.632 174.389 175.328 -0.512 0.000 1.086 350 H CA -0.179 55.689 56.048 -0.299 0.000 1.198 350 H CB 0.839 30.531 29.762 -0.117 0.000 1.490 350 H HN 0.297 nan 8.280 nan 0.000 0.504 351 F N 1.272 121.344 119.950 0.203 0.000 2.458 351 F HA 0.197 4.724 4.527 0.001 0.000 0.336 351 F C 0.744 176.674 175.800 0.216 0.000 1.114 351 F CA -0.833 57.300 58.000 0.223 0.000 0.987 351 F CB 1.606 40.779 39.000 0.287 0.000 1.130 351 F HN 0.354 nan 8.300 nan 0.000 0.458 352 S N 1.363 117.274 115.700 0.351 0.000 2.554 352 S HA 0.576 5.047 4.470 0.001 0.000 0.278 352 S C 0.815 175.579 174.600 0.274 0.000 1.242 352 S CA -0.394 57.948 58.200 0.236 0.000 1.051 352 S CB 1.678 64.975 63.200 0.161 0.000 0.986 352 S HN 0.827 nan 8.310 nan 0.000 0.502 353 A N 1.828 124.702 122.820 0.091 0.000 2.019 353 A HA -0.098 4.223 4.320 0.001 0.000 0.219 353 A C 1.748 179.437 177.584 0.175 0.000 1.164 353 A CA 1.388 53.412 52.037 -0.021 0.000 0.644 353 A CB -0.789 18.161 19.000 -0.084 0.000 0.805 353 A HN 0.911 nan 8.150 nan 0.000 0.449 354 D N 0.014 120.514 120.400 0.167 0.000 2.190 354 D HA -0.151 4.490 4.640 0.001 0.000 0.200 354 D C 1.604 178.019 176.300 0.192 0.000 0.992 354 D CA 1.382 55.474 54.000 0.153 0.000 0.854 354 D CB -0.124 40.743 40.800 0.113 0.000 0.936 354 D HN 0.545 nan 8.370 nan 0.000 0.462 355 K N -0.488 120.075 120.400 0.272 0.000 2.418 355 K HA 0.043 4.363 4.320 0.001 0.000 0.195 355 K C 0.513 177.217 176.600 0.172 0.000 1.035 355 K CA -0.043 56.363 56.287 0.198 0.000 1.003 355 K CB 0.172 32.766 32.500 0.158 0.000 0.793 355 K HN 0.072 nan 8.250 nan 0.000 0.494 356 F N 1.183 121.166 119.950 0.054 0.000 2.412 356 F HA 0.193 4.720 4.527 0.001 0.000 0.348 356 F C 1.445 177.268 175.800 0.040 0.000 1.102 356 F CA -0.939 57.087 58.000 0.043 0.000 1.196 356 F CB 0.831 39.861 39.000 0.048 0.000 1.144 356 F HN -0.030 nan 8.300 nan 0.000 0.541 357 G N 2.788 111.677 108.800 0.149 0.000 2.562 357 G HA2 0.270 4.231 3.960 0.001 0.000 0.275 357 G HA3 0.270 4.231 3.960 0.001 0.000 0.275 357 G C -1.647 173.329 174.900 0.127 0.000 1.196 357 G CA -1.143 44.022 45.100 0.108 0.000 0.908 357 G HN 0.456 nan 8.290 nan 0.000 0.524 358 P HA -0.035 nan 4.420 nan 0.000 0.222 358 P C 0.816 178.173 177.300 0.094 0.000 1.147 358 P CA 1.136 64.291 63.100 0.092 0.000 0.790 358 P CB 0.387 32.129 31.700 0.070 0.000 0.780 359 K N -0.635 119.818 120.400 0.088 0.000 2.440 359 K HA 0.079 4.400 4.320 0.001 0.000 0.206 359 K C 0.633 177.290 176.600 0.096 0.000 1.025 359 K CA -0.140 56.201 56.287 0.089 0.000 1.135 359 K CB 0.189 32.732 32.500 0.072 0.000 0.856 359 K HN -0.088 nan 8.250 nan 0.000 0.502 360 D N 1.728 122.195 120.400 0.111 0.000 2.218 360 D HA -0.147 4.493 4.640 0.001 0.000 0.204 360 D C 1.111 177.480 176.300 0.115 0.000 0.976 360 D CA 1.106 55.168 54.000 0.105 0.000 0.853 360 D CB 0.041 40.934 40.800 0.155 0.000 0.939 360 D HN 0.313 nan 8.370 nan 0.000 0.481 361 N N -0.008 118.782 118.700 0.150 0.000 2.238 361 N HA -0.045 4.695 4.740 0.001 0.000 0.222 361 N C -0.773 174.873 175.510 0.228 0.000 1.133 361 N CA -0.040 53.123 53.050 0.189 0.000 0.854 361 N CB 0.439 39.059 38.487 0.221 0.000 1.041 361 N HN -0.124 nan 8.380 nan 0.000 0.510 362 D N 0.741 121.243 120.400 0.170 0.000 2.404 362 D HA 0.217 4.857 4.640 0.001 0.000 0.267 362 D C 0.408 176.800 176.300 0.153 0.000 1.194 362 D CA -0.553 53.550 54.000 0.172 0.000 0.910 362 D CB 0.773 41.652 40.800 0.131 0.000 1.090 362 D HN -0.102 nan 8.370 nan 0.000 0.511 363 L N 3.194 124.536 121.223 0.198 0.000 2.465 363 L HA 0.133 4.474 4.340 0.001 0.000 0.224 363 L C 2.114 179.112 176.870 0.213 0.000 1.145 363 L CA 0.683 55.604 54.840 0.135 0.000 0.834 363 L CB -0.286 41.871 42.059 0.164 0.000 0.944 363 L HN 0.546 nan 8.230 nan 0.000 0.451 364 I N -1.250 119.462 120.570 0.236 0.000 2.333 364 I HA -0.213 3.957 4.170 0.001 0.000 0.246 364 I C 1.762 177.984 176.117 0.176 0.000 1.106 364 I CA 1.282 62.722 61.300 0.234 0.000 1.411 364 I CB 0.000 38.096 38.000 0.159 0.000 1.082 364 I HN 0.199 nan 8.210 nan 0.000 0.420 365 L N 0.700 122.002 121.223 0.131 0.000 2.590 365 L HA 0.060 4.401 4.340 0.001 0.000 0.227 365 L C 1.668 178.592 176.870 0.090 0.000 1.099 365 L CA 0.063 54.963 54.840 0.101 0.000 0.872 365 L CB -0.409 41.698 42.059 0.079 0.000 1.088 365 L HN 0.324 nan 8.230 nan 0.000 0.479 366 N N -0.572 118.185 118.700 0.094 0.000 2.521 366 N HA -0.228 4.513 4.740 0.001 0.000 0.188 366 N C 0.882 176.474 175.510 0.137 0.000 1.146 366 N CA 0.918 54.020 53.050 0.087 0.000 0.893 366 N CB -0.116 38.412 38.487 0.068 0.000 0.975 366 N HN 0.365 nan 8.380 nan 0.000 0.451 367 Y N -0.140 120.139 120.300 -0.035 0.000 2.779 367 Y HA 0.549 5.099 4.550 0.001 0.000 0.251 367 Y C -0.051 175.849 175.900 0.000 0.000 1.145 367 Y CA -0.909 57.167 58.100 -0.041 0.000 1.201 367 Y CB 0.266 38.665 38.460 -0.102 0.000 1.281 367 Y HN 0.177 nan 8.280 nan 0.000 0.563 368 A N 1.223 124.079 122.820 0.060 0.000 2.409 368 A HA 0.430 4.750 4.320 0.001 0.000 0.262 368 A C 0.504 178.062 177.584 -0.044 0.000 1.113 368 A CA -0.205 51.856 52.037 0.040 0.000 0.790 368 A CB 0.555 19.594 19.000 0.065 0.000 1.046 368 A HN 0.319 nan 8.150 nan 0.000 0.496 369 K N 1.162 121.529 120.400 -0.055 0.000 2.324 369 K HA 0.088 4.408 4.320 0.001 0.000 0.222 369 K C 0.362 176.943 176.600 -0.032 0.000 1.107 369 K CA 0.893 57.134 56.287 -0.076 0.000 0.873 369 K CB -0.133 32.298 32.500 -0.115 0.000 1.270 369 K HN 0.744 nan 8.250 nan 0.000 0.456 370 D N 0.410 120.801 120.400 -0.015 0.000 2.355 370 D HA 0.123 4.764 4.640 0.001 0.000 0.206 370 D C 1.036 177.340 176.300 0.008 0.000 1.010 370 D CA 0.498 54.496 54.000 -0.004 0.000 0.875 370 D CB 1.115 41.914 40.800 -0.000 0.000 0.966 370 D HN 0.262 nan 8.370 nan 0.000 0.512 371 G N 0.054 108.865 108.800 0.019 0.000 2.650 371 G HA2 0.490 4.451 3.960 0.001 0.000 0.310 371 G HA3 0.490 4.451 3.960 0.001 0.000 0.310 371 G C -1.541 173.384 174.900 0.043 0.000 1.270 371 G CA -0.799 44.317 45.100 0.026 0.000 0.810 371 G HN -0.016 nan 8.290 nan 0.000 0.493 372 L N 1.950 123.200 121.223 0.044 0.000 2.379 372 L HA 0.440 4.780 4.340 0.001 0.000 0.269 372 L C -1.726 175.187 176.870 0.072 0.000 1.084 372 L CA -1.691 53.186 54.840 0.062 0.000 0.802 372 L CB 1.713 43.798 42.059 0.044 0.000 1.175 372 L HN 0.313 nan 8.230 nan 0.000 0.448 373 P HA 0.139 nan 4.420 nan 0.000 0.272 373 P C -0.829 176.476 177.300 0.009 0.000 1.230 373 P CA -0.327 62.833 63.100 0.101 0.000 0.788 373 P CB 0.810 32.636 31.700 0.210 0.000 0.949 374 I N 0.654 121.203 120.570 -0.035 0.000 2.396 374 I HA 0.600 4.771 4.170 0.001 0.000 0.292 374 I C 1.248 177.291 176.117 -0.123 0.000 0.999 374 I CA 0.548 61.812 61.300 -0.060 0.000 1.310 374 I CB 0.022 37.994 38.000 -0.047 0.000 1.404 374 I HN 0.733 nan 8.210 nan 0.000 0.496 375 G N 5.866 114.600 108.800 -0.110 0.000 2.369 375 G HA2 0.006 3.967 3.960 0.001 0.000 0.295 375 G HA3 0.006 3.967 3.960 0.001 0.000 0.295 375 G C -1.316 173.511 174.900 -0.122 0.000 1.298 375 G CA -0.947 44.065 45.100 -0.146 0.000 0.940 375 G HN 0.494 nan 8.290 nan 0.000 0.536 376 E N 0.649 120.764 120.200 -0.141 0.000 2.152 376 E HA 0.367 4.717 4.350 0.001 0.000 0.285 376 E C 0.274 176.808 176.600 -0.111 0.000 1.043 376 E CA -0.334 55.992 56.400 -0.123 0.000 0.839 376 E CB 0.957 30.573 29.700 -0.140 0.000 1.069 376 E HN 0.385 nan 8.360 nan 0.000 0.399 377 R N 1.919 122.367 120.500 -0.086 0.000 2.370 377 R HA 0.186 4.526 4.340 0.001 0.000 0.309 377 R C -0.187 176.067 176.300 -0.076 0.000 1.059 377 R CA -0.235 55.829 56.100 -0.061 0.000 0.981 377 R CB 0.299 30.570 30.300 -0.048 0.000 0.972 377 R HN 0.315 nan 8.270 nan 0.000 0.437 378 V N 0.806 120.696 119.914 -0.040 0.000 2.971 378 V HA 0.599 4.719 4.120 0.001 0.000 0.309 378 V C -0.332 175.747 176.094 -0.024 0.000 1.130 378 V CA -1.126 61.161 62.300 -0.021 0.000 0.964 378 V CB 2.043 33.914 31.823 0.079 0.000 1.029 378 V HN 0.564 nan 8.190 nan 0.000 0.427 379 I N 2.931 123.467 120.570 -0.056 0.000 2.412 379 I HA 0.672 4.843 4.170 0.001 0.000 0.296 379 I C -0.617 175.418 176.117 -0.137 0.000 0.987 379 I CA -0.902 60.319 61.300 -0.132 0.000 1.180 379 I CB 2.085 39.989 38.000 -0.159 0.000 1.340 379 I HN 0.495 nan 8.210 nan 0.000 0.455 380 V N 5.812 125.520 119.914 -0.343 0.000 2.540 380 V HA 0.512 4.632 4.120 0.001 0.000 0.302 380 V C -0.657 175.279 176.094 -0.264 0.000 1.035 380 V CA -0.510 61.623 62.300 -0.279 0.000 0.873 380 V CB 1.574 33.096 31.823 -0.501 0.000 0.992 380 V HN 0.931 nan 8.190 nan 0.000 0.428 381 H N 1.897 120.728 119.070 -0.399 0.000 2.990 381 H HA 0.971 5.528 4.556 0.001 0.000 0.343 381 H C -0.231 174.587 175.328 -0.849 0.000 1.270 381 H CA -0.482 55.094 56.048 -0.786 0.000 1.118 381 H CB 2.491 31.953 29.762 -0.500 0.000 1.861 381 H HN 0.980 nan 8.280 nan 0.000 0.544 382 G N -0.314 107.614 108.800 -1.453 0.000 2.323 382 G HA2 0.292 4.252 3.960 0.001 0.000 0.291 382 G HA3 0.292 4.252 3.960 0.001 0.000 0.291 382 G C -2.423 171.959 174.900 -0.863 0.000 1.278 382 G CA -1.058 43.496 45.100 -0.910 0.000 0.860 382 G HN 0.515 nan 8.290 nan 0.000 0.504 383 Y N -1.106 119.127 120.300 -0.111 0.000 2.462 383 Y HA 0.625 5.176 4.550 0.001 0.000 0.346 383 Y C 0.125 176.060 175.900 0.057 0.000 0.976 383 Y CA -0.882 57.243 58.100 0.042 0.000 1.044 383 Y CB 2.701 41.173 38.460 0.019 0.000 1.230 383 Y HN 0.351 nan 8.280 nan 0.000 0.455 384 V N 4.532 124.596 119.914 0.250 0.000 2.398 384 V HA 0.654 4.775 4.120 0.001 0.000 0.286 384 V C -0.386 175.781 176.094 0.123 0.000 1.026 384 V CA -0.836 61.540 62.300 0.127 0.000 0.868 384 V CB 1.187 33.068 31.823 0.095 0.000 0.982 384 V HN 0.840 nan 8.190 nan 0.000 0.443 385 R N 1.989 122.531 120.500 0.069 0.000 2.855 385 R HA 0.782 5.122 4.340 0.001 0.000 0.266 385 R C -1.428 174.894 176.300 0.037 0.000 1.034 385 R CA -1.021 55.115 56.100 0.059 0.000 0.944 385 R CB 1.609 31.933 30.300 0.039 0.000 1.219 385 R HN 0.618 nan 8.270 nan 0.000 0.474 386 D N -0.538 119.889 120.400 0.045 0.000 2.432 386 D HA -0.044 4.596 4.640 0.001 0.000 0.258 386 D C 0.857 177.125 176.300 -0.054 0.000 1.146 386 D CA -0.675 53.340 54.000 0.025 0.000 1.015 386 D CB 0.646 41.497 40.800 0.086 0.000 1.107 386 D HN 0.708 nan 8.370 nan 0.000 0.529 387 Q N -0.580 119.105 119.800 -0.192 0.000 2.291 387 Q HA -0.136 4.205 4.340 0.001 0.000 0.206 387 Q C 0.670 176.392 176.000 -0.464 0.000 0.976 387 Q CA 1.189 56.773 55.803 -0.366 0.000 0.875 387 Q CB -0.528 27.911 28.738 -0.499 0.000 0.927 387 Q HN 0.554 nan 8.270 nan 0.000 0.450 388 F N 0.255 120.243 119.950 0.063 0.000 2.692 388 F HA 0.389 4.916 4.527 0.001 0.000 0.303 388 F C 1.392 177.221 175.800 0.049 0.000 1.114 388 F CA 0.201 58.239 58.000 0.063 0.000 1.361 388 F CB 0.788 39.839 39.000 0.085 0.000 1.063 388 F HN 0.275 nan 8.300 nan 0.000 0.550 389 G N 0.878 109.744 108.800 0.110 0.000 2.176 389 G HA2 -0.304 3.656 3.960 0.001 0.000 0.253 389 G HA3 -0.304 3.656 3.960 0.001 0.000 0.253 389 G C 0.364 175.314 174.900 0.084 0.000 0.979 389 G CA -0.494 44.653 45.100 0.077 0.000 0.641 389 G HN 0.354 nan 8.290 nan 0.000 0.530 390 R N 1.463 122.035 120.500 0.121 0.000 2.441 390 R HA 0.463 4.803 4.340 0.001 0.000 0.284 390 R C -2.118 174.230 176.300 0.081 0.000 1.070 390 R CA -1.510 54.653 56.100 0.104 0.000 1.047 390 R CB 0.737 31.112 30.300 0.124 0.000 1.016 390 R HN 0.160 nan 8.270 nan 0.000 0.477 391 P HA -0.000 nan 4.420 nan 0.000 0.272 391 P C -0.611 176.745 177.300 0.093 0.000 1.223 391 P CA -0.130 63.028 63.100 0.097 0.000 0.784 391 P CB 0.702 32.468 31.700 0.110 0.000 0.923 392 V N 3.679 123.656 119.914 0.105 0.000 2.311 392 V HA 0.202 4.322 4.120 0.001 0.000 0.275 392 V C 0.588 176.744 176.094 0.104 0.000 1.022 392 V CA -0.403 61.952 62.300 0.091 0.000 0.830 392 V CB 0.588 32.461 31.823 0.084 0.000 1.012 392 V HN 0.432 nan 8.190 nan 0.000 0.452 393 K N 4.266 124.724 120.400 0.096 0.000 2.172 393 K HA 0.442 4.763 4.320 0.001 0.000 0.276 393 K C 0.334 176.996 176.600 0.103 0.000 1.013 393 K CA -0.614 55.734 56.287 0.101 0.000 0.913 393 K CB 0.552 33.108 32.500 0.093 0.000 1.055 393 K HN 0.629 nan 8.250 nan 0.000 0.461 394 N N -0.321 118.437 118.700 0.097 0.000 2.735 394 N HA -0.202 4.538 4.740 0.001 0.000 0.248 394 N C -0.827 174.757 175.510 0.125 0.000 1.083 394 N CA 1.032 54.141 53.050 0.098 0.000 0.703 394 N CB -1.311 37.248 38.487 0.119 0.000 1.005 394 N HN 0.747 nan 8.380 nan 0.000 0.550 395 A N 0.113 122.996 122.820 0.106 0.000 2.316 395 A HA 0.589 4.909 4.320 0.001 0.000 0.284 395 A C 0.409 178.052 177.584 0.097 0.000 1.115 395 A CA -0.534 51.570 52.037 0.112 0.000 0.812 395 A CB 0.788 19.838 19.000 0.083 0.000 1.064 395 A HN 0.285 nan 8.150 nan 0.000 0.489 396 L N 3.245 124.536 121.223 0.115 0.000 2.265 396 L HA 0.548 4.889 4.340 0.001 0.000 0.288 396 L C -0.701 176.183 176.870 0.023 0.000 1.058 396 L CA 0.123 54.999 54.840 0.059 0.000 0.809 396 L CB 1.062 43.071 42.059 -0.084 0.000 1.179 396 L HN 0.343 nan 8.230 nan 0.000 0.429 397 V N 5.340 125.264 119.914 0.016 0.000 2.357 397 V HA 0.471 4.592 4.120 0.001 0.000 0.284 397 V C -0.140 175.952 176.094 -0.004 0.000 1.018 397 V CA -0.634 61.655 62.300 -0.018 0.000 0.841 397 V CB 1.185 32.923 31.823 -0.142 0.000 0.991 397 V HN 0.765 nan 8.190 nan 0.000 0.437 398 E N 3.142 123.367 120.200 0.040 0.000 2.183 398 E HA 0.724 5.074 4.350 0.001 0.000 0.271 398 E C -0.899 175.785 176.600 0.140 0.000 0.919 398 E CA -0.658 55.778 56.400 0.059 0.000 0.781 398 E CB 2.663 32.398 29.700 0.058 0.000 1.140 398 E HN 0.620 nan 8.360 nan 0.000 0.402 399 V N -0.273 119.682 119.914 0.069 0.000 2.962 399 V HA 0.860 4.981 4.120 0.001 0.000 0.313 399 V C -1.439 174.800 176.094 0.241 0.000 1.099 399 V CA -0.919 61.407 62.300 0.043 0.000 0.971 399 V CB 0.976 32.592 31.823 -0.345 0.000 1.028 399 V HN 0.876 nan 8.190 nan 0.000 0.430 400 W N 2.688 123.984 121.300 -0.007 0.000 3.137 400 W HA 0.878 5.539 4.660 0.002 0.000 0.324 400 W C -1.149 175.462 176.519 0.153 0.000 1.253 400 W CA -0.423 56.939 57.345 0.028 0.000 1.183 400 W CB 1.228 30.688 29.460 -0.001 0.000 1.424 400 W HN 1.068 nan 8.180 nan 0.000 0.566 401 Q N 1.437 121.383 119.800 0.244 0.000 2.804 401 Q HA 0.733 5.074 4.340 0.001 0.000 0.302 401 Q C -1.338 174.572 176.000 -0.150 0.000 0.885 401 Q CA -1.180 54.655 55.803 0.054 0.000 0.759 401 Q CB 1.343 30.060 28.738 -0.035 0.000 1.465 401 Q HN 0.972 nan 8.270 nan 0.000 0.432 402 A N 0.742 123.151 122.820 -0.684 0.000 2.259 402 A HA 0.459 4.780 4.320 0.001 0.000 0.278 402 A C -0.080 177.359 177.584 -0.241 0.000 1.107 402 A CA -0.034 51.497 52.037 -0.844 0.000 0.828 402 A CB -0.063 18.364 19.000 -0.954 0.000 1.111 402 A HN 0.860 nan 8.150 nan 0.000 0.498 403 N N -0.837 117.753 118.700 -0.183 0.000 2.443 403 N HA 0.427 5.168 4.740 0.001 0.000 0.294 403 N C 0.983 176.303 175.510 -0.318 0.000 1.289 403 N CA -0.107 52.745 53.050 -0.330 0.000 0.966 403 N CB 0.753 39.130 38.487 -0.184 0.000 1.122 403 N HN 0.494 nan 8.380 nan 0.000 0.569 404 A N -0.238 122.370 122.820 -0.353 0.000 2.070 404 A HA -0.075 4.246 4.320 0.001 0.000 0.220 404 A C 1.889 179.416 177.584 -0.095 0.000 1.159 404 A CA 1.167 53.068 52.037 -0.227 0.000 0.656 404 A CB -0.760 18.110 19.000 -0.217 0.000 0.800 404 A HN 0.636 nan 8.150 nan 0.000 0.453 405 S N -1.733 113.938 115.700 -0.049 0.000 2.558 405 S HA 0.355 4.826 4.470 0.001 0.000 0.217 405 S C 1.374 176.091 174.600 0.196 0.000 0.975 405 S CA 0.708 58.945 58.200 0.062 0.000 0.912 405 S CB 0.156 63.378 63.200 0.037 0.000 0.776 405 S HN 1.611 nan 8.310 nan 0.000 0.526 406 G N 1.821 110.682 108.800 0.101 0.000 2.132 406 G HA2 -0.247 3.713 3.960 0.001 0.000 0.234 406 G HA3 -0.247 3.713 3.960 0.001 0.000 0.234 406 G C -0.026 174.917 174.900 0.073 0.000 0.989 406 G CA -0.100 45.108 45.100 0.180 0.000 0.676 406 G HN 0.460 nan 8.290 nan 0.000 0.522 407 R N -0.178 120.335 120.500 0.022 0.000 2.393 407 R HA 0.703 5.044 4.340 0.001 0.000 0.310 407 R C -0.456 175.805 176.300 -0.065 0.000 0.968 407 R CA -0.890 55.242 56.100 0.053 0.000 0.867 407 R CB 0.383 30.745 30.300 0.104 0.000 1.124 407 R HN 0.149 nan 8.270 nan 0.000 0.450 408 Y N 2.048 122.339 120.300 -0.016 0.000 2.335 408 Y HA 0.356 4.906 4.550 0.001 0.000 0.323 408 Y C 0.839 176.771 175.900 0.054 0.000 1.224 408 Y CA -0.383 57.728 58.100 0.018 0.000 1.241 408 Y CB 1.287 39.732 38.460 -0.025 0.000 1.235 408 Y HN 0.415 nan 8.280 nan 0.000 0.492 409 R N 3.394 124.025 120.500 0.219 0.000 3.657 409 R HA 0.134 4.474 4.340 0.001 0.000 0.220 409 R C -1.251 175.114 176.300 0.108 0.000 1.548 409 R CA 0.027 56.189 56.100 0.104 0.000 1.465 409 R CB -0.508 29.784 30.300 -0.012 0.000 1.330 409 R HN 0.683 nan 8.270 nan 0.000 0.707 410 H N 2.216 121.311 119.070 0.042 0.000 2.851 410 H HA 0.273 4.829 4.556 0.001 0.000 0.372 410 H C -1.970 173.355 175.328 -0.005 0.000 1.158 410 H CA -2.003 54.039 56.048 -0.009 0.000 1.159 410 H CB 2.615 32.352 29.762 -0.043 0.000 1.757 410 H HN 0.190 nan 8.280 nan 0.000 0.546 411 P HA -0.079 nan 4.420 nan 0.000 0.216 411 P C 0.363 177.756 177.300 0.154 0.000 1.150 411 P CA 1.229 64.368 63.100 0.065 0.000 0.837 411 P CB 0.377 32.059 31.700 -0.031 0.000 0.786 412 N N -0.507 118.374 118.700 0.302 0.000 2.521 412 N HA -0.046 4.695 4.740 0.001 0.000 0.188 412 N C 0.260 175.808 175.510 0.063 0.000 1.146 412 N CA -0.088 53.041 53.050 0.131 0.000 0.893 412 N CB -0.180 38.339 38.487 0.054 0.000 0.975 412 N HN 0.105 nan 8.380 nan 0.000 0.451 413 D N 1.214 121.672 120.400 0.096 0.000 2.396 413 D HA 0.105 4.746 4.640 0.001 0.000 0.225 413 D C -0.246 176.117 176.300 0.104 0.000 1.121 413 D CA -0.062 53.986 54.000 0.080 0.000 0.853 413 D CB 0.747 41.615 40.800 0.114 0.000 1.043 413 D HN 0.057 nan 8.370 nan 0.000 0.500 414 Q N 2.925 122.786 119.800 0.102 0.000 2.186 414 Q HA 0.050 4.390 4.340 0.001 0.000 0.241 414 Q C -0.524 175.557 176.000 0.135 0.000 0.849 414 Q CA -0.729 55.131 55.803 0.096 0.000 1.053 414 Q CB 0.513 29.292 28.738 0.068 0.000 1.146 414 Q HN 0.494 nan 8.270 nan 0.000 0.475 415 Y N 0.499 120.813 120.300 0.023 0.000 2.578 415 Y HA -0.098 4.453 4.550 0.001 0.000 0.339 415 Y C 1.024 176.944 175.900 0.035 0.000 1.231 415 Y CA -0.046 58.069 58.100 0.025 0.000 1.461 415 Y CB 0.493 38.967 38.460 0.024 0.000 1.323 415 Y HN 0.208 nan 8.280 nan 0.000 0.590 416 I N 3.387 123.666 120.570 -0.486 0.000 2.756 416 I HA 0.021 4.192 4.170 0.001 0.000 0.262 416 I C 1.113 176.864 176.117 -0.611 0.000 1.225 416 I CA 0.691 61.726 61.300 -0.441 0.000 1.472 416 I CB -0.675 37.174 38.000 -0.251 0.000 1.094 416 I HN 0.845 nan 8.210 nan 0.000 0.454 417 G N 1.479 109.520 108.800 -1.265 0.000 2.321 417 G HA2 0.266 4.227 3.960 0.001 0.000 0.237 417 G HA3 0.266 4.227 3.960 0.001 0.000 0.237 417 G C 0.084 174.851 174.900 -0.223 0.000 1.282 417 G CA 0.165 44.918 45.100 -0.579 0.000 0.886 417 G HN 0.496 nan 8.290 nan 0.000 0.528 418 A N 4.191 126.942 122.820 -0.116 0.000 2.425 418 A HA 0.536 4.856 4.320 0.001 0.000 0.249 418 A C 0.816 178.390 177.584 -0.017 0.000 1.084 418 A CA -0.398 51.604 52.037 -0.058 0.000 0.781 418 A CB 0.316 19.291 19.000 -0.041 0.000 1.019 418 A HN 0.641 nan 8.150 nan 0.000 0.490 419 M N 1.713 121.317 119.600 0.006 0.000 2.240 419 M HA 0.119 4.599 4.480 0.001 0.000 0.333 419 M C -0.251 176.079 176.300 0.050 0.000 1.110 419 M CA 0.194 55.518 55.300 0.040 0.000 1.173 419 M CB 0.601 33.231 32.600 0.050 0.000 1.458 419 M HN 0.755 nan 8.290 nan 0.000 0.458 420 D N 4.279 124.732 120.400 0.088 0.000 2.440 420 D HA 0.325 4.965 4.640 0.001 0.000 0.239 420 D C -1.801 174.594 176.300 0.158 0.000 1.084 420 D CA -1.711 52.350 54.000 0.102 0.000 0.843 420 D CB 1.843 42.703 40.800 0.098 0.000 1.097 420 D HN 0.249 nan 8.370 nan 0.000 0.531 421 P HA -0.060 nan 4.420 nan 0.000 0.225 421 P C 0.053 177.472 177.300 0.198 0.000 1.148 421 P CA 0.698 63.886 63.100 0.148 0.000 0.779 421 P CB 0.382 32.132 31.700 0.084 0.000 0.780 422 N N -1.730 117.095 118.700 0.209 0.000 2.214 422 N HA 0.174 4.915 4.740 0.001 0.000 0.214 422 N C -0.574 175.162 175.510 0.377 0.000 1.132 422 N CA -0.299 52.892 53.050 0.234 0.000 0.856 422 N CB 0.038 38.614 38.487 0.149 0.000 1.020 422 N HN 0.093 nan 8.380 nan 0.000 0.509 423 F N -0.699 119.372 119.950 0.202 0.000 2.507 423 F HA 0.561 5.089 4.527 0.001 0.000 0.325 423 F C 1.015 176.790 175.800 -0.042 0.000 1.116 423 F CA -0.830 57.238 58.000 0.113 0.000 0.930 423 F CB 1.562 40.582 39.000 0.033 0.000 1.146 423 F HN -0.089 nan 8.300 nan 0.000 0.447 424 G N 1.590 109.886 108.800 -0.842 0.000 2.662 424 G HA2 0.361 4.322 3.960 0.001 0.000 0.207 424 G HA3 0.361 4.322 3.960 0.001 0.000 0.207 424 G C 0.995 175.387 174.900 -0.846 0.000 1.154 424 G CA 0.284 44.743 45.100 -1.068 0.000 0.837 424 G HN 1.620 nan 8.290 nan 0.000 0.580 425 G N -1.417 106.677 108.800 -1.177 0.000 2.144 425 G HA2 -0.104 3.856 3.960 0.001 0.000 0.218 425 G HA3 -0.104 3.856 3.960 0.001 0.000 0.218 425 G C 0.282 175.072 174.900 -0.184 0.000 0.988 425 G CA 0.489 45.229 45.100 -0.600 0.000 0.659 425 G HN 1.657 nan 8.290 nan 0.000 0.522 426 C N -0.770 118.399 119.300 -0.219 0.000 2.797 426 C HA 1.056 5.516 4.460 0.001 0.000 0.306 426 C C 0.574 175.512 174.990 -0.086 0.000 1.207 426 C CA 0.086 59.065 59.018 -0.064 0.000 1.507 426 C CB 1.638 29.348 27.740 -0.050 0.000 2.028 426 C HN 1.797 nan 8.230 nan 0.000 0.475 427 G N 1.991 110.751 108.800 -0.066 0.000 2.682 427 G HA2 0.945 4.905 3.960 0.001 0.000 0.290 427 G HA3 0.945 4.905 3.960 0.001 0.000 0.290 427 G C -1.627 173.233 174.900 -0.067 0.000 1.425 427 G CA -0.914 44.144 45.100 -0.069 0.000 0.807 427 G HN 1.343 nan 8.290 nan 0.000 0.482 428 R N -1.682 118.815 120.500 -0.004 0.000 2.692 428 R HA 0.811 5.152 4.340 0.001 0.000 0.269 428 R C -1.525 174.893 176.300 0.197 0.000 1.030 428 R CA -0.986 55.150 56.100 0.060 0.000 0.882 428 R CB 1.436 31.762 30.300 0.042 0.000 1.250 428 R HN 0.573 nan 8.270 nan 0.000 0.465 429 M N 1.024 120.750 119.600 0.211 0.000 2.833 429 M HA 0.440 4.921 4.480 0.001 0.000 0.270 429 M C -1.595 174.711 176.300 0.010 0.000 1.209 429 M CA -0.617 54.761 55.300 0.130 0.000 0.826 429 M CB 2.282 34.950 32.600 0.113 0.000 1.657 429 M HN 0.444 nan 8.290 nan 0.000 0.492 430 L N 0.943 122.079 121.223 -0.145 0.000 2.346 430 L HA 0.717 5.058 4.340 0.001 0.000 0.276 430 L C 0.051 176.914 176.870 -0.012 0.000 1.006 430 L CA -0.884 53.886 54.840 -0.117 0.000 0.817 430 L CB 2.289 44.200 42.059 -0.248 0.000 1.272 430 L HN 0.881 nan 8.230 nan 0.000 0.421 431 T N -2.201 112.379 114.554 0.044 0.000 2.900 431 T HA 0.205 4.556 4.350 0.001 0.000 0.307 431 T C -0.153 174.601 174.700 0.089 0.000 1.065 431 T CA -0.916 61.240 62.100 0.093 0.000 1.105 431 T CB 0.989 69.928 68.868 0.119 0.000 0.979 431 T HN 0.623 nan 8.240 nan 0.000 0.544 432 D N 0.203 120.679 120.400 0.126 0.000 2.478 432 D HA 0.152 4.793 4.640 0.001 0.000 0.274 432 D C 0.630 177.006 176.300 0.126 0.000 1.234 432 D CA -0.796 53.277 54.000 0.122 0.000 1.069 432 D CB 0.054 40.944 40.800 0.151 0.000 1.113 432 D HN 0.463 nan 8.370 nan 0.000 0.571 433 D N -1.119 119.348 120.400 0.111 0.000 2.350 433 D HA -0.087 4.553 4.640 0.001 0.000 0.216 433 D C 0.520 176.893 176.300 0.122 0.000 0.968 433 D CA 0.611 54.672 54.000 0.103 0.000 0.894 433 D CB -0.080 40.768 40.800 0.080 0.000 0.909 433 D HN 0.314 nan 8.370 nan 0.000 0.520 434 N N -0.247 118.551 118.700 0.164 0.000 2.270 434 N HA 0.081 4.822 4.740 0.001 0.000 0.198 434 N C 1.306 176.997 175.510 0.302 0.000 1.117 434 N CA 0.488 53.660 53.050 0.204 0.000 0.845 434 N CB 1.275 39.902 38.487 0.233 0.000 0.980 434 N HN 0.180 nan 8.380 nan 0.000 0.486 435 G N 0.670 109.624 108.800 0.257 0.000 2.159 435 G HA2 -0.324 3.636 3.960 0.001 0.000 0.256 435 G HA3 -0.324 3.636 3.960 0.001 0.000 0.256 435 G C -0.103 174.973 174.900 0.293 0.000 0.977 435 G CA 0.111 45.371 45.100 0.266 0.000 0.652 435 G HN 0.454 nan 8.290 nan 0.000 0.531 436 Y N 1.288 121.633 120.300 0.074 0.000 2.346 436 Y HA 0.546 5.096 4.550 0.000 0.000 0.330 436 Y C 0.371 176.241 175.900 -0.050 0.000 1.178 436 Y CA -0.626 57.335 58.100 -0.233 0.000 1.331 436 Y CB 0.350 38.636 38.460 -0.290 0.000 1.253 436 Y HN 0.558 nan 8.280 nan 0.000 0.529 437 Y N 3.244 123.032 120.300 -0.854 0.000 2.562 437 Y HA 0.728 5.278 4.550 0.000 0.000 0.345 437 Y C -2.081 173.392 175.900 -0.711 0.000 1.045 437 Y CA -1.699 56.085 58.100 -0.526 0.000 1.028 437 Y CB 1.186 39.523 38.460 -0.206 0.000 1.297 437 Y HN 0.539 nan 8.280 nan 0.000 0.463 438 V N 4.912 124.695 119.914 -0.219 0.000 2.817 438 V HA 0.788 4.909 4.120 0.001 0.000 0.303 438 V C -1.962 174.267 176.094 0.227 0.000 1.151 438 V CA -0.879 61.331 62.300 -0.150 0.000 0.929 438 V CB 1.610 33.330 31.823 -0.172 0.000 1.030 438 V HN 1.065 nan 8.190 nan 0.000 0.427 439 F N 4.179 124.191 119.950 0.103 0.000 2.643 439 F HA 0.868 5.395 4.527 0.001 0.000 0.314 439 F C -0.885 174.988 175.800 0.122 0.000 1.096 439 F CA -1.115 56.963 58.000 0.130 0.000 0.953 439 F CB 1.701 40.806 39.000 0.175 0.000 1.345 439 F HN 0.673 nan 8.300 nan 0.000 0.468 440 R N 1.168 121.820 120.500 0.252 0.000 2.740 440 R HA 0.774 5.114 4.340 0.001 0.000 0.282 440 R C -1.384 175.078 176.300 0.270 0.000 0.969 440 R CA -0.204 55.970 56.100 0.123 0.000 0.918 440 R CB 2.183 32.547 30.300 0.106 0.000 1.175 440 R HN 1.100 nan 8.270 nan 0.000 0.464 441 T N 2.336 117.013 114.554 0.205 0.000 2.653 441 T HA 0.429 4.780 4.350 0.001 0.000 0.306 441 T C -1.642 173.154 174.700 0.162 0.000 1.426 441 T CA -0.624 61.657 62.100 0.302 0.000 1.008 441 T CB 0.928 70.067 68.868 0.452 0.000 1.692 441 T HN 0.325 nan 8.240 nan 0.000 0.483 442 I N 2.594 123.238 120.570 0.124 0.000 2.412 442 I HA 0.426 4.596 4.170 0.001 0.000 0.296 442 I C 0.409 176.422 176.117 -0.173 0.000 0.987 442 I CA -0.761 60.464 61.300 -0.124 0.000 1.180 442 I CB 1.501 39.247 38.000 -0.423 0.000 1.340 442 I HN 0.682 nan 8.210 nan 0.000 0.455 443 K N 8.183 128.444 120.400 -0.231 0.000 2.416 443 K HA 0.185 4.506 4.320 0.001 0.000 0.283 443 K C -2.254 174.133 176.600 -0.355 0.000 1.037 443 K CA -0.948 55.111 56.287 -0.380 0.000 0.995 443 K CB 0.526 32.730 32.500 -0.493 0.000 0.938 443 K HN 0.298 nan 8.250 nan 0.000 0.475 444 P HA 0.111 nan 4.420 nan 0.000 0.274 444 P C -0.357 176.821 177.300 -0.204 0.000 1.231 444 P CA -0.426 62.521 63.100 -0.256 0.000 0.790 444 P CB 1.124 32.682 31.700 -0.236 0.000 0.951 445 G N 1.862 110.595 108.800 -0.112 0.000 2.451 445 G HA2 0.512 4.473 3.960 0.001 0.000 0.303 445 G HA3 0.512 4.473 3.960 0.001 0.000 0.303 445 G C -2.674 172.283 174.900 0.095 0.000 1.166 445 G CA -1.514 43.579 45.100 -0.012 0.000 0.884 445 G HN 0.297 nan 8.290 nan 0.000 0.514 446 P HA 0.346 nan 4.420 nan 0.000 0.273 446 P C -1.188 176.282 177.300 0.284 0.000 1.250 446 P CA 0.035 63.220 63.100 0.140 0.000 0.793 446 P CB 0.431 32.247 31.700 0.193 0.000 1.011 447 Y N -3.554 116.878 120.300 0.220 0.000 2.656 447 Y HA 0.657 5.208 4.550 0.001 0.000 0.334 447 Y C -3.191 172.463 175.900 -0.410 0.000 1.179 447 Y CA -3.160 54.860 58.100 -0.133 0.000 1.050 447 Y CB 0.172 38.505 38.460 -0.211 0.000 1.308 447 Y HN 0.165 nan 8.280 nan 0.000 0.456 448 P HA 0.276 nan 4.420 nan 0.000 0.284 448 P C -1.213 175.978 177.300 -0.181 0.000 1.258 448 P CA 0.111 62.565 63.100 -1.076 0.000 0.824 448 P CB 1.612 32.382 31.700 -1.549 0.000 1.038 449 W N 1.324 122.407 121.300 -0.361 0.000 3.074 449 W HA 0.502 5.162 4.660 0.000 0.000 0.332 449 W C -1.590 174.852 176.519 -0.130 0.000 1.253 449 W CA -1.194 56.066 57.345 -0.142 0.000 1.180 449 W CB 0.814 30.271 29.460 -0.005 0.000 1.445 449 W HN 0.317 nan 8.180 nan 0.000 0.573 450 R N 2.827 123.297 120.500 -0.050 0.000 2.233 450 R HA 0.222 4.562 4.340 0.001 0.000 0.334 450 R C -0.579 175.490 176.300 -0.384 0.000 1.037 450 R CA 0.233 56.190 56.100 -0.239 0.000 0.920 450 R CB 0.435 30.688 30.300 -0.079 0.000 1.137 450 R HN 0.670 nan 8.270 nan 0.000 0.492 451 N N 2.524 120.799 118.700 -0.708 0.000 3.327 451 N HA 0.177 4.918 4.740 0.001 0.000 0.196 451 N C -0.435 174.853 175.510 -0.369 0.000 1.296 451 N CA 0.073 52.739 53.050 -0.639 0.000 1.122 451 N CB 0.675 38.420 38.487 -1.235 0.000 1.279 451 N HN 0.328 nan 8.380 nan 0.000 0.559 452 R N 0.119 120.393 120.500 -0.376 0.000 2.546 452 R HA 0.292 4.632 4.340 0.001 0.000 0.266 452 R C 1.188 177.349 176.300 -0.232 0.000 1.086 452 R CA -0.212 55.757 56.100 -0.219 0.000 1.160 452 R CB 0.579 30.784 30.300 -0.160 0.000 1.138 452 R HN 0.406 nan 8.270 nan 0.000 0.567 453 I N -0.896 119.591 120.570 -0.139 0.000 2.493 453 I HA -0.117 4.054 4.170 0.001 0.000 0.254 453 I C 1.061 177.108 176.117 -0.117 0.000 1.160 453 I CA 1.302 62.530 61.300 -0.120 0.000 1.445 453 I CB -0.468 37.500 38.000 -0.054 0.000 1.086 453 I HN 0.371 nan 8.210 nan 0.000 0.433 454 N N 1.226 119.885 118.700 -0.068 0.000 2.546 454 N HA 0.124 4.864 4.740 0.001 0.000 0.286 454 N C -0.413 175.133 175.510 0.061 0.000 1.259 454 N CA -0.094 52.986 53.050 0.050 0.000 0.939 454 N CB -0.220 38.349 38.487 0.137 0.000 1.243 454 N HN 0.297 nan 8.380 nan 0.000 0.511 455 E N -0.295 119.776 120.200 -0.215 0.000 2.313 455 E HA 0.263 4.614 4.350 0.001 0.000 0.276 455 E C -1.183 175.315 176.600 -0.170 0.000 1.031 455 E CA -0.091 56.152 56.400 -0.262 0.000 0.857 455 E CB 0.561 29.728 29.700 -0.889 0.000 1.040 455 E HN 0.116 nan 8.360 nan 0.000 0.408 456 W N 3.888 125.226 121.300 0.065 0.000 2.781 456 W HA 0.409 5.070 4.660 0.001 0.000 0.333 456 W C -0.345 176.241 176.519 0.111 0.000 1.047 456 W CA -0.843 56.572 57.345 0.115 0.000 1.236 456 W CB 1.165 30.634 29.460 0.016 0.000 1.394 456 W HN 0.223 nan 8.180 nan 0.000 0.466 457 R N 2.848 123.397 120.500 0.083 0.000 2.441 457 R HA 0.395 4.735 4.340 0.001 0.000 0.284 457 R C -2.227 174.048 176.300 -0.042 0.000 1.070 457 R CA -2.280 53.715 56.100 -0.175 0.000 1.047 457 R CB -0.080 29.794 30.300 -0.711 0.000 1.016 457 R HN 0.113 nan 8.270 nan 0.000 0.477 458 P HA 0.112 nan 4.420 nan 0.000 0.274 458 P C -0.725 176.722 177.300 0.245 0.000 1.256 458 P CA -0.417 62.765 63.100 0.136 0.000 0.795 458 P CB 0.481 32.270 31.700 0.149 0.000 1.038 459 A N 1.865 124.811 122.820 0.209 0.000 2.511 459 A HA 0.382 4.702 4.320 0.001 0.000 0.242 459 A C 0.256 177.989 177.584 0.248 0.000 1.069 459 A CA 0.580 52.705 52.037 0.148 0.000 0.763 459 A CB -0.713 18.310 19.000 0.038 0.000 1.001 459 A HN 0.798 nan 8.150 nan 0.000 0.498 460 H N -0.521 118.516 119.070 -0.054 0.000 3.014 460 H HA 0.614 5.170 4.556 0.001 0.000 0.337 460 H C -1.937 173.086 175.328 -0.508 0.000 1.320 460 H CA -1.175 54.614 56.048 -0.432 0.000 1.128 460 H CB 0.858 30.151 29.762 -0.783 0.000 1.862 460 H HN 0.465 nan 8.280 nan 0.000 0.536 461 I N 2.322 122.332 120.570 -0.933 0.000 2.436 461 I HA 0.184 4.354 4.170 0.001 0.000 0.289 461 I C -0.116 175.456 176.117 -0.907 0.000 1.010 461 I CA -0.651 60.121 61.300 -0.880 0.000 1.098 461 I CB 1.685 39.103 38.000 -0.969 0.000 1.266 461 I HN 0.442 nan 8.210 nan 0.000 0.434 462 H N 6.465 125.047 119.070 -0.813 0.000 2.582 462 H HA 0.408 4.964 4.556 0.001 0.000 0.345 462 H C -0.867 173.930 175.328 -0.885 0.000 1.104 462 H CA 0.245 55.616 56.048 -1.129 0.000 1.390 462 H CB 1.323 29.659 29.762 -2.376 0.000 1.461 462 H HN 0.451 nan 8.280 nan 0.000 0.551 463 F N -0.399 119.234 119.950 -0.530 0.000 2.626 463 F HA 0.542 5.069 4.527 0.000 0.000 0.311 463 F C -0.769 175.045 175.800 0.023 0.000 1.088 463 F CA -1.017 56.870 58.000 -0.188 0.000 0.949 463 F CB 1.810 40.777 39.000 -0.055 0.000 1.322 463 F HN 0.362 nan 8.300 nan 0.000 0.461 464 S N 2.084 117.949 115.700 0.275 0.000 2.541 464 S HA 0.849 5.319 4.470 0.001 0.000 0.280 464 S C -1.904 172.801 174.600 0.174 0.000 1.112 464 S CA -0.509 57.797 58.200 0.177 0.000 0.925 464 S CB 1.457 64.790 63.200 0.222 0.000 1.067 464 S HN 0.739 nan 8.310 nan 0.000 0.479 465 L N 4.232 125.521 121.223 0.111 0.000 2.409 465 L HA 0.648 4.988 4.340 0.001 0.000 0.272 465 L C -0.894 176.000 176.870 0.039 0.000 0.980 465 L CA -0.226 54.665 54.840 0.085 0.000 0.826 465 L CB 1.912 44.035 42.059 0.107 0.000 1.268 465 L HN 0.651 nan 8.230 nan 0.000 0.407 466 I N 2.620 123.230 120.570 0.065 0.000 2.389 466 I HA 0.715 4.886 4.170 0.001 0.000 0.288 466 I C 0.252 176.452 176.117 0.138 0.000 0.999 466 I CA -0.092 61.280 61.300 0.121 0.000 1.129 466 I CB 1.733 39.880 38.000 0.246 0.000 1.288 466 I HN 0.820 nan 8.210 nan 0.000 0.444 467 A N 4.842 127.718 122.820 0.094 0.000 3.251 467 A HA 0.383 4.704 4.320 0.001 0.000 0.194 467 A C 0.810 178.430 177.584 0.060 0.000 1.365 467 A CA -0.086 51.999 52.037 0.080 0.000 1.543 467 A CB 0.247 19.277 19.000 0.051 0.000 1.626 467 A HN 0.609 nan 8.150 nan 0.000 0.563 468 D N -0.145 120.289 120.400 0.056 0.000 2.271 468 D HA 0.207 4.847 4.640 0.001 0.000 0.206 468 D C 0.638 176.993 176.300 0.093 0.000 0.967 468 D CA 1.249 55.286 54.000 0.062 0.000 0.867 468 D CB 0.368 41.220 40.800 0.086 0.000 0.960 468 D HN 0.475 nan 8.370 nan 0.000 0.509 469 G N -0.653 108.186 108.800 0.065 0.000 2.620 469 G HA2 0.156 4.117 3.960 0.001 0.000 0.301 469 G HA3 0.156 4.117 3.960 0.001 0.000 0.301 469 G C -0.059 174.838 174.900 -0.005 0.000 1.347 469 G CA -0.744 44.393 45.100 0.061 0.000 0.971 469 G HN 0.078 nan 8.290 nan 0.000 0.488 470 W N 1.902 123.136 121.300 -0.110 0.000 2.350 470 W HA -0.176 4.485 4.660 0.001 0.000 0.289 470 W C 1.958 178.384 176.519 -0.155 0.000 1.215 470 W CA 1.334 58.621 57.345 -0.097 0.000 1.236 470 W CB 0.186 29.618 29.460 -0.046 0.000 1.130 470 W HN 0.605 nan 8.180 nan 0.000 0.541 471 A N 0.313 123.031 122.820 -0.170 0.000 2.070 471 A HA -0.242 4.078 4.320 0.001 0.000 0.220 471 A C 1.781 179.108 177.584 -0.428 0.000 1.159 471 A CA 1.567 53.420 52.037 -0.306 0.000 0.656 471 A CB -0.710 18.146 19.000 -0.240 0.000 0.800 471 A HN 0.544 nan 8.150 nan 0.000 0.453 472 Q N -1.008 118.492 119.800 -0.500 0.000 2.432 472 Q HA 0.014 4.355 4.340 0.001 0.000 0.205 472 Q C 0.710 176.554 176.000 -0.261 0.000 0.945 472 Q CA -0.178 55.412 55.803 -0.355 0.000 0.924 472 Q CB -0.007 28.559 28.738 -0.287 0.000 1.016 472 Q HN 0.484 nan 8.270 nan 0.000 0.503 473 R N 1.653 121.934 120.500 -0.365 0.000 2.485 473 R HA 0.044 4.384 4.340 0.001 0.000 0.304 473 R C -1.210 174.928 176.300 -0.270 0.000 0.934 473 R CA 0.490 56.355 56.100 -0.391 0.000 1.102 473 R CB -0.113 29.709 30.300 -0.797 0.000 0.906 473 R HN 0.016 nan 8.270 nan 0.000 0.407 474 L N 5.542 126.668 121.223 -0.162 0.000 2.482 474 L HA 0.582 4.922 4.340 0.001 0.000 0.263 474 L C -1.472 175.340 176.870 -0.097 0.000 0.957 474 L CA -0.438 54.339 54.840 -0.105 0.000 0.836 474 L CB 1.807 43.853 42.059 -0.020 0.000 1.324 474 L HN 0.682 nan 8.230 nan 0.000 0.406 475 I N 3.201 123.690 120.570 -0.136 0.000 2.545 475 I HA 0.714 4.884 4.170 0.001 0.000 0.292 475 I C -0.294 175.620 176.117 -0.338 0.000 1.040 475 I CA -0.222 60.963 61.300 -0.191 0.000 1.068 475 I CB 2.136 40.115 38.000 -0.035 0.000 1.251 475 I HN 0.735 nan 8.210 nan 0.000 0.424 476 S N 4.208 119.451 115.700 -0.761 0.000 3.003 476 S HA 0.589 5.060 4.470 0.001 0.000 0.313 476 S C -1.974 172.090 174.600 -0.895 0.000 1.230 476 S CA -0.489 57.288 58.200 -0.705 0.000 0.977 476 S CB 1.962 64.851 63.200 -0.518 0.000 1.340 476 S HN 0.640 nan 8.310 nan 0.000 0.608 477 Q N 0.277 119.760 119.800 -0.528 0.000 2.353 477 Q HA 0.532 4.873 4.340 0.001 0.000 0.275 477 Q C -1.768 174.045 176.000 -0.311 0.000 1.029 477 Q CA -0.645 54.848 55.803 -0.516 0.000 0.848 477 Q CB 2.095 30.398 28.738 -0.725 0.000 1.390 477 Q HN 0.588 nan 8.270 nan 0.000 0.401 478 F N -1.023 118.584 119.950 -0.572 0.000 2.561 478 F HA 0.775 5.302 4.527 0.001 0.000 0.321 478 F C -1.321 173.823 175.800 -1.094 0.000 1.065 478 F CA -0.907 56.565 58.000 -0.880 0.000 0.934 478 F CB 0.860 38.910 39.000 -1.584 0.000 1.215 478 F HN 0.422 nan 8.300 nan 0.000 0.471 479 Y N 0.424 120.577 120.300 -0.244 0.000 2.650 479 Y HA 0.674 5.225 4.550 0.001 0.000 0.331 479 Y C -1.025 174.615 175.900 -0.434 0.000 1.082 479 Y CA -1.274 56.674 58.100 -0.252 0.000 1.171 479 Y CB 1.475 39.887 38.460 -0.079 0.000 1.326 479 Y HN 0.477 nan 8.280 nan 0.000 0.513 480 F N 0.340 120.353 119.950 0.106 0.000 2.444 480 F HA 0.272 4.799 4.527 0.000 0.000 0.342 480 F C 0.284 176.155 175.800 0.118 0.000 1.121 480 F CA -1.163 56.825 58.000 -0.021 0.000 0.997 480 F CB 1.264 40.131 39.000 -0.221 0.000 1.130 480 F HN 0.400 nan 8.300 nan 0.000 0.454 481 E N 1.718 122.128 120.200 0.350 0.000 2.608 481 E HA 0.181 4.531 4.350 0.001 0.000 0.259 481 E C 1.185 177.936 176.600 0.251 0.000 0.951 481 E CA 1.320 57.892 56.400 0.286 0.000 0.945 481 E CB 0.262 30.150 29.700 0.313 0.000 0.916 481 E HN 0.960 nan 8.360 nan 0.000 0.477 482 G N 4.082 112.980 108.800 0.164 0.000 2.225 482 G HA2 -0.286 3.675 3.960 0.001 0.000 0.254 482 G HA3 -0.286 3.675 3.960 0.001 0.000 0.254 482 G C 0.122 175.081 174.900 0.098 0.000 0.988 482 G CA 0.171 45.343 45.100 0.120 0.000 0.625 482 G HN 0.719 nan 8.290 nan 0.000 0.527 483 D N 1.601 122.073 120.400 0.120 0.000 2.472 483 D HA 0.290 4.930 4.640 0.001 0.000 0.248 483 D C 2.051 178.375 176.300 0.041 0.000 1.174 483 D CA 0.950 55.003 54.000 0.089 0.000 0.883 483 D CB 0.840 41.721 40.800 0.134 0.000 1.149 483 D HN 0.412 nan 8.370 nan 0.000 0.488 484 T N 1.481 116.045 114.554 0.017 0.000 3.035 484 T HA -0.053 4.298 4.350 0.001 0.000 0.268 484 T C 2.093 176.781 174.700 -0.019 0.000 1.109 484 T CA 0.281 62.378 62.100 -0.005 0.000 1.119 484 T CB -0.060 68.797 68.868 -0.017 0.000 0.900 484 T HN 0.419 nan 8.240 nan 0.000 0.503 485 L N -0.009 121.207 121.223 -0.012 0.000 2.376 485 L HA 0.203 4.544 4.340 0.001 0.000 0.219 485 L C 2.407 179.246 176.870 -0.051 0.000 1.133 485 L CA 0.489 55.321 54.840 -0.012 0.000 0.816 485 L CB -0.524 41.550 42.059 0.026 0.000 0.933 485 L HN 0.266 nan 8.230 nan 0.000 0.449 486 I N 0.095 120.617 120.570 -0.080 0.000 2.264 486 I HA -0.321 3.850 4.170 0.001 0.000 0.248 486 I C 1.820 177.845 176.117 -0.154 0.000 1.111 486 I CA 1.281 62.469 61.300 -0.187 0.000 1.382 486 I CB -0.288 37.612 38.000 -0.167 0.000 1.060 486 I HN 0.300 nan 8.210 nan 0.000 0.418 487 D N 0.038 120.386 120.400 -0.086 0.000 2.312 487 D HA -0.069 4.571 4.640 0.001 0.000 0.211 487 D C 1.971 178.238 176.300 -0.055 0.000 0.964 487 D CA 0.953 54.914 54.000 -0.065 0.000 0.877 487 D CB 0.158 40.934 40.800 -0.040 0.000 0.924 487 D HN 0.247 nan 8.370 nan 0.000 0.515 488 S N -0.477 115.194 115.700 -0.048 0.000 2.512 488 S HA 0.031 4.501 4.470 0.001 0.000 0.216 488 S C 0.797 175.389 174.600 -0.013 0.000 1.006 488 S CA -0.477 57.709 58.200 -0.023 0.000 0.915 488 S CB 0.702 63.901 63.200 -0.002 0.000 0.824 488 S HN 0.296 nan 8.310 nan 0.000 0.497 489 C N 5.056 124.329 119.300 -0.044 0.000 2.657 489 C HA 0.249 4.709 4.460 0.001 0.000 0.404 489 C C -1.306 173.666 174.990 -0.030 0.000 1.369 489 C CA -1.651 57.350 59.018 -0.028 0.000 1.665 489 C CB 0.260 27.918 27.740 -0.137 0.000 2.453 489 C HN 0.302 nan 8.230 nan 0.000 0.599 490 P HA -0.030 nan 4.420 nan 0.000 0.223 490 P C 1.363 178.641 177.300 -0.038 0.000 1.151 490 P CA 1.328 64.443 63.100 0.026 0.000 0.787 490 P CB 0.044 31.792 31.700 0.081 0.000 0.788 491 I N -1.257 119.237 120.570 -0.127 0.000 2.286 491 I HA -0.173 3.997 4.170 0.001 0.000 0.245 491 I C 2.145 178.163 176.117 -0.165 0.000 1.104 491 I CA 0.900 62.020 61.300 -0.300 0.000 1.397 491 I CB -0.483 37.197 38.000 -0.533 0.000 1.072 491 I HN -0.080 nan 8.210 nan 0.000 0.417 492 L N 1.039 122.160 121.223 -0.169 0.000 2.093 492 L HA -0.134 4.207 4.340 0.001 0.000 0.208 492 L C 2.153 178.963 176.870 -0.101 0.000 1.085 492 L CA 1.843 56.583 54.840 -0.165 0.000 0.755 492 L CB -0.586 41.251 42.059 -0.369 0.000 0.904 492 L HN 0.035 nan 8.230 nan 0.000 0.435 493 K N -0.892 119.457 120.400 -0.085 0.000 2.515 493 K HA -0.069 4.252 4.320 0.001 0.000 0.196 493 K C 1.709 178.299 176.600 -0.017 0.000 1.038 493 K CA 1.146 57.405 56.287 -0.047 0.000 0.967 493 K CB -0.223 32.254 32.500 -0.038 0.000 0.780 493 K HN 0.616 nan 8.250 nan 0.000 0.483 494 T N -0.854 113.697 114.554 -0.006 0.000 2.962 494 T HA -0.021 4.330 4.350 0.001 0.000 0.270 494 T C 0.923 175.638 174.700 0.026 0.000 1.088 494 T CA 0.400 62.516 62.100 0.026 0.000 1.127 494 T CB -0.275 68.632 68.868 0.065 0.000 0.883 494 T HN 0.020 nan 8.240 nan 0.000 0.493 495 I N 3.159 123.736 120.570 0.012 0.000 2.452 495 I HA 0.177 4.348 4.170 0.001 0.000 0.287 495 I C -1.374 174.747 176.117 0.006 0.000 1.079 495 I CA -2.333 58.975 61.300 0.014 0.000 1.387 495 I CB 1.634 39.638 38.000 0.005 0.000 1.404 495 I HN 0.001 nan 8.210 nan 0.000 0.522 496 P HA -0.098 nan 4.420 nan 0.000 0.216 496 P C 0.155 177.456 177.300 0.002 0.000 1.153 496 P CA 0.879 63.985 63.100 0.010 0.000 0.848 496 P CB 0.125 31.837 31.700 0.019 0.000 0.787 497 S N -1.523 114.175 115.700 -0.003 0.000 2.549 497 S HA 0.337 4.807 4.470 0.001 0.000 0.297 497 S C 1.105 175.701 174.600 -0.007 0.000 1.115 497 S CA -0.561 57.636 58.200 -0.004 0.000 1.059 497 S CB 2.175 65.372 63.200 -0.005 0.000 1.046 497 S HN -0.182 nan 8.310 nan 0.000 0.506 498 E N 1.643 121.840 120.200 -0.005 0.000 2.110 498 E HA -0.237 4.113 4.350 0.001 0.000 0.193 498 E C 2.148 178.749 176.600 0.001 0.000 0.988 498 E CA 2.240 58.637 56.400 -0.004 0.000 0.804 498 E CB -0.352 29.346 29.700 -0.003 0.000 0.745 498 E HN 0.882 nan 8.360 nan 0.000 0.458 499 Q N -0.532 119.269 119.800 0.001 0.000 2.167 499 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 499 Q C 1.963 177.967 176.000 0.007 0.000 0.970 499 Q CA 1.124 56.930 55.803 0.005 0.000 0.855 499 Q CB -0.227 28.512 28.738 0.001 0.000 0.911 499 Q HN 0.222 nan 8.270 nan 0.000 0.438 500 Q N 0.910 120.708 119.800 -0.003 0.000 2.187 500 Q HA 0.006 4.346 4.340 0.001 0.000 0.199 500 Q C 2.034 178.048 176.000 0.024 0.000 0.957 500 Q CA 0.993 56.793 55.803 -0.005 0.000 0.857 500 Q CB 0.006 28.719 28.738 -0.042 0.000 0.929 500 Q HN 0.486 nan 8.270 nan 0.000 0.453 501 R N 0.190 120.698 120.500 0.015 0.000 2.096 501 R HA -0.047 4.293 4.340 0.001 0.000 0.235 501 R C 2.257 178.587 176.300 0.050 0.000 1.127 501 R CA 0.949 57.059 56.100 0.017 0.000 0.968 501 R CB -0.088 30.199 30.300 -0.023 0.000 0.861 501 R HN 0.135 nan 8.270 nan 0.000 0.440 502 R N 0.097 120.626 120.500 0.048 0.000 2.148 502 R HA 0.005 4.346 4.340 0.001 0.000 0.227 502 R C 2.045 178.417 176.300 0.119 0.000 1.103 502 R CA 0.947 57.090 56.100 0.073 0.000 0.983 502 R CB -0.123 30.207 30.300 0.049 0.000 0.874 502 R HN 0.174 nan 8.270 nan 0.000 0.451 503 A N 0.702 123.589 122.820 0.113 0.000 2.225 503 A HA -0.051 4.270 4.320 0.001 0.000 0.215 503 A C 1.640 179.414 177.584 0.316 0.000 1.164 503 A CA 0.885 53.008 52.037 0.144 0.000 0.710 503 A CB -0.178 18.870 19.000 0.081 0.000 0.780 503 A HN 0.201 nan 8.150 nan 0.000 0.473 504 L N -0.432 120.993 121.223 0.336 0.000 2.700 504 L HA 0.342 4.683 4.340 0.001 0.000 0.234 504 L C -0.388 176.682 176.870 0.334 0.000 1.156 504 L CA -0.099 55.009 54.840 0.446 0.000 0.946 504 L CB 0.060 42.363 42.059 0.406 0.000 1.216 504 L HN 0.241 nan 8.230 nan 0.000 0.493 505 I N 0.804 121.558 120.570 0.307 0.000 2.321 505 I HA 0.341 4.511 4.170 0.001 0.000 0.291 505 I C 0.588 176.819 176.117 0.191 0.000 0.998 505 I CA -0.379 61.038 61.300 0.196 0.000 1.227 505 I CB 1.592 39.694 38.000 0.170 0.000 1.368 505 I HN -0.025 nan 8.210 nan 0.000 0.466 506 A N 7.710 130.528 122.820 -0.004 0.000 2.401 506 A HA 0.585 4.905 4.320 0.001 0.000 0.259 506 A C -0.416 177.341 177.584 0.289 0.000 1.103 506 A CA -0.351 51.722 52.037 0.061 0.000 0.789 506 A CB 0.380 19.159 19.000 -0.368 0.000 1.035 506 A HN 0.540 nan 8.150 nan 0.000 0.491 507 L N 1.758 123.165 121.223 0.307 0.000 2.309 507 L HA 0.363 4.704 4.340 0.001 0.000 0.282 507 L C 0.812 177.810 176.870 0.214 0.000 1.036 507 L CA -0.197 54.804 54.840 0.268 0.000 0.806 507 L CB 1.009 43.157 42.059 0.149 0.000 1.220 507 L HN 0.948 nan 8.230 nan 0.000 0.429 508 E N 1.840 122.093 120.200 0.087 0.000 2.465 508 E HA -0.090 4.261 4.350 0.001 0.000 0.260 508 E C -0.821 175.741 176.600 -0.064 0.000 0.980 508 E CA 0.121 56.399 56.400 -0.203 0.000 0.927 508 E CB 0.596 30.257 29.700 -0.066 0.000 0.934 508 E HN 0.451 nan 8.360 nan 0.000 0.459 509 D N 4.555 124.940 120.400 -0.025 0.000 2.456 509 D HA 0.117 4.758 4.640 0.001 0.000 0.287 509 D C 0.506 176.727 176.300 -0.131 0.000 1.186 509 D CA -0.300 53.704 54.000 0.007 0.000 0.916 509 D CB 0.518 41.405 40.800 0.145 0.000 1.029 509 D HN 0.476 nan 8.370 nan 0.000 0.498 510 K N 0.163 120.295 120.400 -0.446 0.000 2.097 510 K HA -0.088 4.232 4.320 0.001 0.000 0.206 510 K C 1.501 177.691 176.600 -0.683 0.000 1.049 510 K CA 1.081 56.710 56.287 -1.097 0.000 0.933 510 K CB 0.298 32.334 32.500 -0.774 0.000 0.717 510 K HN 0.110 nan 8.250 nan 0.000 0.442 511 S N 1.015 116.532 115.700 -0.305 0.000 2.447 511 S HA -0.016 4.455 4.470 0.001 0.000 0.233 511 S C 1.003 175.553 174.600 -0.083 0.000 1.006 511 S CA 0.709 58.809 58.200 -0.166 0.000 0.957 511 S CB -0.090 63.054 63.200 -0.092 0.000 0.773 511 S HN 0.346 nan 8.310 nan 0.000 0.507 512 N N 0.656 119.335 118.700 -0.036 0.000 2.268 512 N HA 0.186 4.927 4.740 0.001 0.000 0.204 512 N C -0.621 174.981 175.510 0.153 0.000 1.124 512 N CA 0.077 53.150 53.050 0.038 0.000 0.838 512 N CB 0.043 38.540 38.487 0.016 0.000 0.994 512 N HN 0.212 nan 8.380 nan 0.000 0.489 513 F N 1.208 121.110 119.950 -0.079 0.000 2.496 513 F HA 0.245 4.773 4.527 0.001 0.000 0.344 513 F C 1.209 176.975 175.800 -0.057 0.000 1.155 513 F CA -0.846 57.108 58.000 -0.075 0.000 1.302 513 F CB 0.404 39.366 39.000 -0.064 0.000 1.159 513 F HN -0.192 nan 8.300 nan 0.000 0.595 514 I N 3.318 123.961 120.570 0.122 0.000 2.328 514 I HA 0.131 4.301 4.170 0.001 0.000 0.287 514 I C 0.096 176.245 176.117 0.053 0.000 1.012 514 I CA -0.957 60.377 61.300 0.057 0.000 1.195 514 I CB 0.951 38.959 38.000 0.013 0.000 1.350 514 I HN 0.489 nan 8.210 nan 0.000 0.464 515 E N 6.923 127.157 120.200 0.057 0.000 2.608 515 E HA -0.083 4.267 4.350 0.001 0.000 0.259 515 E C 0.697 177.312 176.600 0.025 0.000 0.951 515 E CA 0.553 56.982 56.400 0.047 0.000 0.945 515 E CB 0.570 30.291 29.700 0.036 0.000 0.916 515 E HN 0.835 nan 8.360 nan 0.000 0.477 516 A N 2.520 125.352 122.820 0.020 0.000 2.826 516 A HA -0.276 4.044 4.320 0.001 0.000 0.274 516 A C 0.608 178.190 177.584 -0.003 0.000 1.443 516 A CA 1.758 53.799 52.037 0.007 0.000 0.833 516 A CB -1.712 17.293 19.000 0.008 0.000 1.023 516 A HN 0.816 nan 8.150 nan 0.000 0.600 517 D N -2.205 118.188 120.400 -0.012 0.000 2.887 517 D HA 0.331 4.972 4.640 0.001 0.000 0.162 517 D C 0.263 176.531 176.300 -0.053 0.000 1.495 517 D CA 1.222 55.209 54.000 -0.022 0.000 1.531 517 D CB 0.345 41.139 40.800 -0.010 0.000 1.459 517 D HN 0.504 nan 8.370 nan 0.000 0.256 518 S N -0.412 115.241 115.700 -0.078 0.000 2.579 518 S HA 0.638 5.109 4.470 0.001 0.000 0.272 518 S C -0.598 173.829 174.600 -0.287 0.000 1.141 518 S CA -0.702 57.413 58.200 -0.141 0.000 0.843 518 S CB 2.827 65.971 63.200 -0.093 0.000 1.122 518 S HN 0.122 nan 8.310 nan 0.000 0.468 519 R N -0.086 120.136 120.500 -0.463 0.000 2.541 519 R HA 0.778 5.118 4.340 0.001 0.000 0.254 519 R C -0.716 175.298 176.300 -0.477 0.000 1.130 519 R CA -0.484 54.998 56.100 -1.030 0.000 1.152 519 R CB 1.001 30.669 30.300 -1.054 0.000 1.222 519 R HN 0.616 nan 8.270 nan 0.000 0.579 520 C N 0.795 119.876 119.300 -0.365 0.000 2.782 520 C HA 0.572 5.032 4.460 0.001 0.000 0.328 520 C C -1.737 173.209 174.990 -0.074 0.000 1.145 520 C CA -0.675 58.313 59.018 -0.051 0.000 1.358 520 C CB 0.426 28.175 27.740 0.016 0.000 1.841 520 C HN 0.724 nan 8.230 nan 0.000 0.477 521 Y N 2.758 123.125 120.300 0.112 0.000 2.485 521 Y HA 0.724 5.274 4.550 0.000 0.000 0.345 521 Y C 0.171 176.164 175.900 0.155 0.000 0.998 521 Y CA -0.472 57.720 58.100 0.154 0.000 1.059 521 Y CB 1.350 39.903 38.460 0.155 0.000 1.234 521 Y HN 0.709 nan 8.280 nan 0.000 0.461 522 R N 2.575 123.234 120.500 0.265 0.000 2.445 522 R HA 0.630 4.970 4.340 0.001 0.000 0.308 522 R C -2.356 174.004 176.300 0.099 0.000 0.961 522 R CA -0.652 55.525 56.100 0.127 0.000 0.862 522 R CB 0.621 30.961 30.300 0.066 0.000 1.144 522 R HN 0.539 nan 8.270 nan 0.000 0.447 523 F N 3.533 123.360 119.950 -0.206 0.000 2.653 523 F HA 0.400 4.927 4.527 0.000 0.000 0.327 523 F C -1.554 174.163 175.800 -0.138 0.000 1.195 523 F CA -0.982 56.866 58.000 -0.254 0.000 0.993 523 F CB 1.581 40.218 39.000 -0.606 0.000 1.259 523 F HN 0.595 nan 8.300 nan 0.000 0.478 524 D N 5.923 125.875 120.400 -0.747 0.000 2.217 524 D HA 0.601 5.242 4.640 0.001 0.000 0.248 524 D C -0.442 175.395 176.300 -0.771 0.000 1.008 524 D CA 0.078 53.772 54.000 -0.510 0.000 0.914 524 D CB 2.360 43.027 40.800 -0.222 0.000 1.182 524 D HN 0.425 nan 8.370 nan 0.000 0.451 525 I N 0.480 120.817 120.570 -0.387 0.000 2.545 525 I HA 0.275 4.446 4.170 0.001 0.000 0.292 525 I C -0.302 175.758 176.117 -0.095 0.000 1.040 525 I CA -0.523 60.617 61.300 -0.268 0.000 1.068 525 I CB 2.287 40.175 38.000 -0.186 0.000 1.251 525 I HN 0.039 nan 8.210 nan 0.000 0.424 526 T N 6.379 120.906 114.554 -0.046 0.000 2.792 526 T HA 0.615 4.965 4.350 0.001 0.000 0.280 526 T C -0.213 174.494 174.700 0.012 0.000 0.990 526 T CA -0.480 61.607 62.100 -0.022 0.000 0.960 526 T CB 1.109 69.951 68.868 -0.044 0.000 0.939 526 T HN 0.247 nan 8.240 nan 0.000 0.439 527 L N 1.986 123.218 121.223 0.015 0.000 2.331 527 L HA 0.607 4.948 4.340 0.001 0.000 0.268 527 L C 0.837 177.715 176.870 0.013 0.000 1.015 527 L CA -1.410 53.443 54.840 0.021 0.000 0.807 527 L CB 1.047 43.120 42.059 0.025 0.000 1.293 527 L HN 0.421 nan 8.230 nan 0.000 0.451 528 R N -0.234 120.278 120.500 0.021 0.000 2.734 528 R HA 0.340 4.681 4.340 0.001 0.000 0.266 528 R C 0.004 176.442 176.300 0.230 0.000 1.044 528 R CA 0.023 56.171 56.100 0.080 0.000 1.128 528 R CB 0.392 30.741 30.300 0.082 0.000 1.010 528 R HN 0.788 nan 8.270 nan 0.000 0.461 529 G N 1.190 110.111 108.800 0.202 0.000 2.453 529 G HA2 0.415 4.375 3.960 0.001 0.000 0.323 529 G HA3 0.415 4.375 3.960 0.001 0.000 0.323 529 G C -0.782 174.310 174.900 0.320 0.000 1.198 529 G CA -0.785 44.482 45.100 0.279 0.000 0.959 529 G HN 0.405 nan 8.290 nan 0.000 0.482 530 R N 0.339 120.816 120.500 -0.037 0.000 2.459 530 R HA 0.354 4.695 4.340 0.001 0.000 0.281 530 R C 0.254 176.652 176.300 0.164 0.000 1.050 530 R CA -0.424 55.530 56.100 -0.243 0.000 1.055 530 R CB 1.318 31.265 30.300 -0.588 0.000 1.045 530 R HN 0.439 nan 8.270 nan 0.000 0.495 531 R N 0.737 121.321 120.500 0.139 0.000 2.500 531 R HA 0.381 4.722 4.340 0.001 0.000 0.277 531 R C -0.366 176.020 176.300 0.143 0.000 1.026 531 R CA -0.482 55.659 56.100 0.067 0.000 1.058 531 R CB 1.480 31.814 30.300 0.055 0.000 1.078 531 R HN 0.568 nan 8.270 nan 0.000 0.509 532 A N 1.296 124.102 122.820 -0.023 0.000 2.293 532 A HA 0.424 4.745 4.320 0.001 0.000 0.302 532 A C -0.357 177.055 177.584 -0.286 0.000 1.119 532 A CA -0.326 51.525 52.037 -0.309 0.000 0.823 532 A CB 1.058 19.739 19.000 -0.532 0.000 1.097 532 A HN 0.598 nan 8.150 nan 0.000 0.491 533 T N 1.095 115.375 114.554 -0.457 0.000 2.794 533 T HA 0.480 4.830 4.350 0.001 0.000 0.280 533 T C -0.399 173.926 174.700 -0.625 0.000 0.987 533 T CA 0.295 62.203 62.100 -0.320 0.000 0.993 533 T CB 0.500 69.258 68.868 -0.183 0.000 0.939 533 T HN 0.533 nan 8.240 nan 0.000 0.449 534 Y N 0.673 120.823 120.300 -0.251 0.000 2.426 534 Y HA 0.398 4.948 4.550 0.001 0.000 0.249 534 Y C 0.380 175.759 175.900 -0.867 0.000 1.103 534 Y CA -0.308 57.459 58.100 -0.556 0.000 1.256 534 Y CB 0.511 38.562 38.460 -0.681 0.000 1.208 534 Y HN 0.580 nan 8.280 nan 0.000 0.519 535 F N -0.280 119.708 119.950 0.064 0.000 3.103 535 F HA 0.335 4.862 4.527 0.001 0.000 0.165 535 F C 0.330 176.131 175.800 0.002 0.000 1.556 535 F CA -1.195 56.827 58.000 0.036 0.000 0.907 535 F CB -0.447 38.578 39.000 0.042 0.000 1.988 535 F HN -0.457 nan 8.300 nan 0.000 0.364 536 E N 1.296 121.625 120.200 0.216 0.000 2.415 536 E HA 0.067 4.418 4.350 0.001 0.000 0.263 536 E C -0.767 175.869 176.600 0.060 0.000 0.995 536 E CA 0.053 56.514 56.400 0.102 0.000 0.915 536 E CB -0.058 29.696 29.700 0.090 0.000 0.951 536 E HN 0.272 nan 8.360 nan 0.000 0.449 537 N N 2.828 121.542 118.700 0.024 0.000 2.699 537 N HA 0.095 4.835 4.740 0.001 0.000 0.232 537 N C -0.788 174.735 175.510 0.022 0.000 1.027 537 N CA -0.236 52.818 53.050 0.007 0.000 0.920 537 N CB 0.624 39.097 38.487 -0.024 0.000 1.148 537 N HN 0.241 nan 8.380 nan 0.000 0.509 538 D N 2.309 122.729 120.400 0.034 0.000 2.349 538 D HA -0.036 4.604 4.640 0.001 0.000 0.224 538 D C 1.600 177.923 176.300 0.039 0.000 1.029 538 D CA 0.041 54.063 54.000 0.036 0.000 0.879 538 D CB 0.271 41.096 40.800 0.042 0.000 0.906 538 D HN 0.418 nan 8.370 nan 0.000 0.528 539 L N 0.094 121.342 121.223 0.041 0.000 2.089 539 L HA -0.124 4.216 4.340 0.001 0.000 0.213 539 L C 0.958 177.854 176.870 0.044 0.000 1.079 539 L CA 1.549 56.419 54.840 0.049 0.000 0.758 539 L CB -0.258 41.834 42.059 0.055 0.000 0.891 539 L HN -0.089 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 62.117 62.100 0.029 0.000 1.349 540 T CB 0.000 68.884 68.868 0.027 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658