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 2buw_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 INEWSPAHIH 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 0.000 175.725 176.117 -0.654 0.000 1.063 303 I CA 0.000 60.965 61.300 -0.559 0.000 1.566 303 I CB 0.000 37.565 38.000 -0.726 0.000 1.214 304 I N 4.300 124.450 120.570 -0.700 0.000 2.330 304 I HA 0.292 4.463 4.170 0.001 0.000 0.289 304 I C -0.758 175.023 176.117 -0.560 0.000 1.001 304 I CA -0.277 60.731 61.300 -0.486 0.000 1.193 304 I CB 0.990 38.787 38.000 -0.339 0.000 1.345 304 I HN 0.428 nan 8.210 nan 0.000 0.461 305 W N 4.875 126.087 121.300 -0.147 0.000 2.261 305 W HA 0.523 5.183 4.660 0.000 0.000 0.323 305 W C 0.964 177.406 176.519 -0.128 0.000 1.243 305 W CA -0.120 57.135 57.345 -0.150 0.000 1.210 305 W CB 0.939 30.326 29.460 -0.121 0.000 1.149 305 W HN 0.519 nan 8.180 nan 0.000 0.562 306 G N 0.622 109.498 108.800 0.127 0.000 2.782 306 G HA2 0.662 4.623 3.960 0.001 0.000 0.201 306 G HA3 0.662 4.623 3.960 0.001 0.000 0.201 306 G C -0.730 174.206 174.900 0.061 0.000 1.374 306 G CA -0.683 44.454 45.100 0.061 0.000 1.039 306 G HN 0.688 nan 8.290 nan 0.000 0.576 307 A N -1.673 121.185 122.820 0.063 0.000 2.272 307 A HA 0.615 4.935 4.320 0.001 0.000 0.275 307 A C -0.745 176.857 177.584 0.029 0.000 1.096 307 A CA -0.435 51.649 52.037 0.079 0.000 0.822 307 A CB 0.039 19.114 19.000 0.125 0.000 1.088 307 A HN 0.467 nan 8.150 nan 0.000 0.495 308 Y N 0.064 120.437 120.300 0.122 0.000 2.480 308 Y HA 0.331 4.881 4.550 0.000 0.000 0.338 308 Y C 1.244 177.232 175.900 0.147 0.000 1.220 308 Y CA 0.943 59.123 58.100 0.133 0.000 1.430 308 Y CB 0.550 39.062 38.460 0.087 0.000 1.311 308 Y HN 0.805 nan 8.280 nan 0.000 0.575 309 A N 3.115 126.122 122.820 0.312 0.000 2.425 309 A HA 0.096 4.417 4.320 0.001 0.000 0.242 309 A C 0.132 177.832 177.584 0.193 0.000 1.077 309 A CA -0.623 51.564 52.037 0.250 0.000 0.781 309 A CB -0.009 19.150 19.000 0.265 0.000 1.020 309 A HN 0.795 nan 8.150 nan 0.000 0.494 310 Q N 1.118 121.007 119.800 0.147 0.000 2.349 310 Q HA 0.061 4.401 4.340 0.001 0.000 0.287 310 Q C 0.325 176.380 176.000 0.091 0.000 1.044 310 Q CA -0.016 55.853 55.803 0.110 0.000 0.918 310 Q CB 0.382 29.176 28.738 0.093 0.000 1.242 310 Q HN 0.682 nan 8.270 nan 0.000 0.405 311 R N 3.575 124.116 120.500 0.068 0.000 2.489 311 R HA -0.031 4.309 4.340 0.001 0.000 0.287 311 R C -0.495 175.857 176.300 0.087 0.000 1.053 311 R CA 0.254 56.393 56.100 0.064 0.000 1.036 311 R CB 0.289 30.586 30.300 -0.006 0.000 0.966 311 R HN 0.790 nan 8.270 nan 0.000 0.432 312 N N 2.642 121.415 118.700 0.122 0.000 2.439 312 N HA -0.031 4.709 4.740 0.001 0.000 0.243 312 N C 0.840 176.443 175.510 0.156 0.000 1.088 312 N CA -0.265 52.849 53.050 0.106 0.000 0.940 312 N CB 0.831 39.361 38.487 0.072 0.000 1.180 312 N HN 0.755 nan 8.380 nan 0.000 0.505 313 T N 0.595 115.219 114.554 0.117 0.000 2.897 313 T HA -0.177 4.174 4.350 0.001 0.000 0.271 313 T C 0.993 175.767 174.700 0.123 0.000 1.084 313 T CA 1.179 63.354 62.100 0.124 0.000 1.123 313 T CB -0.168 68.743 68.868 0.072 0.000 0.865 313 T HN 0.577 nan 8.240 nan 0.000 0.496 314 E N 0.940 121.190 120.200 0.084 0.000 2.482 314 E HA -0.008 4.343 4.350 0.001 0.000 0.196 314 E C 1.057 177.675 176.600 0.030 0.000 1.047 314 E CA 0.514 56.947 56.400 0.055 0.000 0.869 314 E CB 0.057 29.779 29.700 0.038 0.000 0.836 314 E HN 0.487 nan 8.360 nan 0.000 0.520 315 D N -0.395 120.016 120.400 0.019 0.000 2.349 315 D HA 0.061 4.702 4.640 0.001 0.000 0.214 315 D C 0.109 176.236 176.300 -0.288 0.000 1.063 315 D CA 0.420 54.352 54.000 -0.114 0.000 0.847 315 D CB 0.306 41.009 40.800 -0.162 0.000 0.933 315 D HN 0.181 nan 8.370 nan 0.000 0.513 316 H N -0.599 118.480 119.070 0.016 0.000 2.907 316 H HA 0.335 4.892 4.556 0.001 0.000 0.361 316 H C -2.246 173.092 175.328 0.017 0.000 1.194 316 H CA -1.599 54.457 56.048 0.014 0.000 1.152 316 H CB 1.997 31.764 29.762 0.008 0.000 1.867 316 H HN -0.155 nan 8.280 nan 0.000 0.561 317 P HA 0.130 nan 4.420 nan 0.000 0.274 317 P C -2.479 174.883 177.300 0.103 0.000 1.246 317 P CA -1.221 61.938 63.100 0.098 0.000 0.795 317 P CB 0.190 31.937 31.700 0.078 0.000 1.006 318 P HA 0.202 nan 4.420 nan 0.000 0.278 318 P C 0.311 177.669 177.300 0.097 0.000 1.258 318 P CA -0.401 62.754 63.100 0.093 0.000 0.811 318 P CB 0.777 32.537 31.700 0.100 0.000 1.063 319 A N 1.174 124.056 122.820 0.103 0.000 1.897 319 A HA -0.123 4.197 4.320 0.001 0.000 0.215 319 A C 0.857 178.531 177.584 0.149 0.000 1.181 319 A CA 1.066 53.166 52.037 0.105 0.000 0.620 319 A CB -1.200 17.853 19.000 0.088 0.000 0.821 319 A HN 0.635 nan 8.150 nan 0.000 0.443 320 Y N 0.336 120.655 120.300 0.032 0.000 2.383 320 Y HA 0.491 5.041 4.550 0.000 0.000 0.344 320 Y C -0.102 175.825 175.900 0.046 0.000 0.986 320 Y CA -0.951 57.166 58.100 0.028 0.000 1.175 320 Y CB 0.485 38.956 38.460 0.017 0.000 1.152 320 Y HN 0.231 nan 8.280 nan 0.000 0.511 321 A N 9.287 131.908 122.820 -0.333 0.000 2.745 321 A HA 0.378 4.698 4.320 0.001 0.000 0.301 321 A C -2.172 175.212 177.584 -0.333 0.000 1.188 321 A CA -1.317 50.578 52.037 -0.237 0.000 0.746 321 A CB 0.585 19.584 19.000 -0.002 0.000 1.207 321 A HN 0.617 nan 8.150 nan 0.000 0.432 322 P HA -0.177 nan 4.420 nan 0.000 0.220 322 P C 1.461 178.685 177.300 -0.126 0.000 1.144 322 P CA 1.968 64.853 63.100 -0.359 0.000 0.800 322 P CB 0.121 31.634 31.700 -0.312 0.000 0.772 323 G N -1.964 106.801 108.800 -0.058 0.000 2.534 323 G HA2 -0.197 3.764 3.960 0.001 0.000 0.217 323 G HA3 -0.197 3.764 3.960 0.001 0.000 0.217 323 G C 0.143 175.112 174.900 0.115 0.000 1.128 323 G CA 0.100 45.208 45.100 0.013 0.000 0.784 323 G HN 0.273 nan 8.290 nan 0.000 0.542 324 Y N 1.635 121.918 120.300 -0.029 0.000 2.721 324 Y HA 0.442 4.992 4.550 0.001 0.000 0.328 324 Y C 1.303 177.212 175.900 0.015 0.000 1.003 324 Y CA -2.065 56.069 58.100 0.057 0.000 1.275 324 Y CB 0.320 38.821 38.460 0.069 0.000 1.097 324 Y HN -0.013 nan 8.280 nan 0.000 0.514 325 K N 1.052 121.463 120.400 0.018 0.000 2.089 325 K HA -0.186 4.134 4.320 0.001 0.000 0.210 325 K C 1.693 178.175 176.600 -0.197 0.000 1.048 325 K CA 2.261 58.491 56.287 -0.094 0.000 0.926 325 K CB -0.071 32.406 32.500 -0.039 0.000 0.714 325 K HN 0.727 nan 8.250 nan 0.000 0.448 326 T N -1.023 113.323 114.554 -0.346 0.000 3.051 326 T HA -0.096 4.255 4.350 0.001 0.000 0.269 326 T C 1.910 176.401 174.700 -0.350 0.000 1.127 326 T CA 1.231 63.134 62.100 -0.329 0.000 1.107 326 T CB -0.242 68.437 68.868 -0.314 0.000 0.898 326 T HN 0.225 nan 8.240 nan 0.000 0.517 327 S N 0.820 116.246 115.700 -0.456 0.000 2.481 327 S HA 0.007 4.477 4.470 0.001 0.000 0.231 327 S C 1.901 176.457 174.600 -0.073 0.000 0.996 327 S CA 0.378 58.439 58.200 -0.233 0.000 0.942 327 S CB -0.764 62.335 63.200 -0.169 0.000 0.768 327 S HN 0.368 nan 8.310 nan 0.000 0.520 328 V N 1.517 121.384 119.914 -0.078 0.000 2.407 328 V HA -0.018 4.102 4.120 0.001 0.000 0.248 328 V C 2.203 178.363 176.094 0.110 0.000 1.055 328 V CA 1.664 64.015 62.300 0.084 0.000 1.049 328 V CB -0.602 31.253 31.823 0.052 0.000 0.662 328 V HN 0.536 nan 8.190 nan 0.000 0.455 329 L N -1.149 120.090 121.223 0.025 0.000 2.616 329 L HA 0.229 4.569 4.340 0.001 0.000 0.229 329 L C 1.681 178.555 176.870 0.006 0.000 1.110 329 L CA 0.278 55.129 54.840 0.018 0.000 0.884 329 L CB 0.070 42.127 42.059 -0.003 0.000 1.115 329 L HN 0.136 nan 8.230 nan 0.000 0.481 330 R N -0.201 120.297 120.500 -0.004 0.000 2.633 330 R HA 0.174 4.514 4.340 0.001 0.000 0.348 330 R C -0.102 176.207 176.300 0.014 0.000 1.100 330 R CA -0.122 55.972 56.100 -0.010 0.000 1.068 330 R CB 0.665 30.940 30.300 -0.041 0.000 1.351 330 R HN 0.136 nan 8.270 nan 0.000 0.575 331 S N 0.274 116.004 115.700 0.049 0.000 2.513 331 S HA 0.601 5.072 4.470 0.001 0.000 0.299 331 S C -2.394 172.234 174.600 0.046 0.000 1.087 331 S CA -1.583 56.660 58.200 0.071 0.000 1.012 331 S CB 2.069 65.364 63.200 0.159 0.000 1.044 331 S HN -0.076 nan 8.310 nan 0.000 0.485 332 P HA 0.288 nan 4.420 nan 0.000 0.272 332 P C 0.174 177.467 177.300 -0.012 0.000 1.223 332 P CA -0.633 62.471 63.100 0.007 0.000 0.784 332 P CB 0.854 32.557 31.700 0.006 0.000 0.923 333 K N 0.838 121.220 120.400 -0.029 0.000 2.211 333 K HA 0.061 4.382 4.320 0.001 0.000 0.201 333 K C 0.706 177.280 176.600 -0.043 0.000 1.052 333 K CA 0.505 56.756 56.287 -0.059 0.000 0.973 333 K CB -0.087 32.375 32.500 -0.062 0.000 0.766 333 K HN 0.206 nan 8.250 nan 0.000 0.466 334 N N 1.375 120.061 118.700 -0.024 0.000 2.503 334 N HA 0.171 4.912 4.740 0.001 0.000 0.267 334 N C -0.561 174.945 175.510 -0.008 0.000 1.214 334 N CA 0.160 53.201 53.050 -0.015 0.000 0.959 334 N CB 1.268 39.749 38.487 -0.009 0.000 1.142 334 N HN 0.363 nan 8.380 nan 0.000 0.455 335 A N 1.797 124.615 122.820 -0.004 0.000 2.425 335 A HA 0.230 4.551 4.320 0.001 0.000 0.242 335 A C 0.608 178.196 177.584 0.007 0.000 1.077 335 A CA -0.285 51.754 52.037 0.004 0.000 0.781 335 A CB 0.038 19.042 19.000 0.006 0.000 1.020 335 A HN 0.630 nan 8.150 nan 0.000 0.494 336 L N 1.275 122.504 121.223 0.009 0.000 2.461 336 L HA 0.155 4.495 4.340 0.001 0.000 0.272 336 L C 0.001 176.879 176.870 0.012 0.000 1.197 336 L CA 0.176 55.021 54.840 0.009 0.000 0.836 336 L CB 0.237 42.300 42.059 0.006 0.000 1.105 336 L HN 0.526 nan 8.230 nan 0.000 0.477 337 I N 1.669 122.247 120.570 0.014 0.000 2.304 337 I HA 0.108 4.279 4.170 0.001 0.000 0.291 337 I C 0.196 176.326 176.117 0.022 0.000 1.018 337 I CA 0.048 61.359 61.300 0.018 0.000 1.260 337 I CB 1.265 39.276 38.000 0.018 0.000 1.390 337 I HN 0.566 nan 8.210 nan 0.000 0.475 338 S N 7.468 123.183 115.700 0.025 0.000 2.523 338 S HA 0.522 4.992 4.470 0.001 0.000 0.275 338 S C -0.086 174.535 174.600 0.036 0.000 1.281 338 S CA -0.497 57.722 58.200 0.031 0.000 1.050 338 S CB 0.606 63.826 63.200 0.033 0.000 0.937 338 S HN 0.503 nan 8.310 nan 0.000 0.492 339 I N -0.206 120.389 120.570 0.043 0.000 2.957 339 I HA 0.912 5.083 4.170 0.001 0.000 0.310 339 I C -0.189 175.963 176.117 0.057 0.000 1.063 339 I CA -1.561 59.767 61.300 0.047 0.000 1.033 339 I CB 1.698 39.727 38.000 0.048 0.000 1.230 339 I HN 0.538 nan 8.210 nan 0.000 0.447 340 A N 2.997 125.851 122.820 0.057 0.000 2.363 340 A HA 0.363 4.683 4.320 0.001 0.000 0.270 340 A C -0.011 177.618 177.584 0.075 0.000 1.121 340 A CA -0.403 51.674 52.037 0.066 0.000 0.800 340 A CB 0.081 19.116 19.000 0.057 0.000 1.052 340 A HN 0.834 nan 8.150 nan 0.000 0.493 341 E N 0.751 121.007 120.200 0.094 0.000 2.383 341 E HA 0.359 4.709 4.350 0.001 0.000 0.264 341 E C 0.556 177.214 176.600 0.096 0.000 1.050 341 E CA 0.322 56.787 56.400 0.109 0.000 0.896 341 E CB 0.791 30.583 29.700 0.152 0.000 0.982 341 E HN 0.802 nan 8.360 nan 0.000 0.424 342 T N -1.268 113.342 114.554 0.094 0.000 2.807 342 T HA 0.299 4.650 4.350 0.001 0.000 0.277 342 T C 1.170 175.922 174.700 0.087 0.000 1.006 342 T CA -0.854 61.292 62.100 0.077 0.000 1.006 342 T CB 0.370 69.272 68.868 0.058 0.000 1.274 342 T HN 0.382 nan 8.240 nan 0.000 0.569 343 L N 0.550 121.813 121.223 0.067 0.000 2.127 343 L HA -0.115 4.225 4.340 0.001 0.000 0.211 343 L C 2.970 179.877 176.870 0.062 0.000 1.089 343 L CA 1.315 56.195 54.840 0.066 0.000 0.757 343 L CB -0.694 41.392 42.059 0.044 0.000 0.899 343 L HN 0.744 nan 8.230 nan 0.000 0.434 344 S N -0.316 115.412 115.700 0.047 0.000 2.382 344 S HA -0.188 4.282 4.470 0.001 0.000 0.228 344 S C 1.724 176.371 174.600 0.078 0.000 1.027 344 S CA 1.381 59.595 58.200 0.023 0.000 0.991 344 S CB -0.095 63.112 63.200 0.012 0.000 0.823 344 S HN 0.431 nan 8.310 nan 0.000 0.469 345 E N 0.482 120.762 120.200 0.133 0.000 2.318 345 E HA 0.020 4.370 4.350 0.001 0.000 0.193 345 E C 1.763 178.494 176.600 0.218 0.000 0.998 345 E CA 0.384 56.903 56.400 0.198 0.000 0.859 345 E CB 0.029 29.831 29.700 0.169 0.000 0.812 345 E HN 0.523 nan 8.360 nan 0.000 0.492 346 V N -1.737 118.309 119.914 0.220 0.000 3.647 346 V HA 0.238 4.358 4.120 0.001 0.000 0.279 346 V C 0.698 176.929 176.094 0.227 0.000 1.314 346 V CA 0.382 62.868 62.300 0.310 0.000 1.125 346 V CB -0.655 31.330 31.823 0.271 0.000 0.907 346 V HN 0.114 nan 8.190 nan 0.000 0.434 347 T N -1.673 112.972 114.554 0.151 0.000 2.948 347 T HA 0.916 5.266 4.350 0.001 0.000 0.285 347 T C -0.255 174.496 174.700 0.086 0.000 1.019 347 T CA -0.079 62.077 62.100 0.092 0.000 1.013 347 T CB 2.078 70.971 68.868 0.043 0.000 1.117 347 T HN 1.403 nan 8.240 nan 0.000 0.533 348 A N 1.069 123.894 122.820 0.009 0.000 2.586 348 A HA 0.787 5.108 4.320 0.001 0.000 0.291 348 A C -2.957 174.530 177.584 -0.162 0.000 1.062 348 A CA -1.382 50.663 52.037 0.013 0.000 0.666 348 A CB 0.224 19.286 19.000 0.104 0.000 1.281 348 A HN 0.817 nan 8.150 nan 0.000 0.421 349 P HA 0.421 nan 4.420 nan 0.000 0.274 349 P C -1.169 175.790 177.300 -0.567 0.000 1.256 349 P CA 0.004 62.894 63.100 -0.351 0.000 0.795 349 P CB 0.481 31.935 31.700 -0.410 0.000 1.038 350 H N 0.227 119.059 119.070 -0.396 0.000 2.489 350 H HA 0.387 4.943 4.556 0.001 0.000 0.343 350 H C -0.654 174.403 175.328 -0.452 0.000 1.086 350 H CA -0.174 55.716 56.048 -0.264 0.000 1.198 350 H CB 0.881 30.582 29.762 -0.102 0.000 1.490 350 H HN 0.295 nan 8.280 nan 0.000 0.504 351 F N 1.189 121.274 119.950 0.224 0.000 2.458 351 F HA 0.200 4.728 4.527 0.000 0.000 0.336 351 F C 0.694 176.657 175.800 0.272 0.000 1.114 351 F CA -0.827 57.307 58.000 0.223 0.000 0.987 351 F CB 1.625 40.781 39.000 0.261 0.000 1.130 351 F HN 0.346 nan 8.300 nan 0.000 0.458 352 S N 1.281 117.212 115.700 0.386 0.000 2.554 352 S HA 0.564 5.035 4.470 0.001 0.000 0.278 352 S C 0.821 175.700 174.600 0.466 0.000 1.242 352 S CA -0.404 57.987 58.200 0.319 0.000 1.051 352 S CB 1.672 64.986 63.200 0.190 0.000 0.986 352 S HN 0.831 nan 8.310 nan 0.000 0.502 353 A N 1.762 124.783 122.820 0.335 0.000 2.070 353 A HA -0.093 4.227 4.320 0.001 0.000 0.220 353 A C 1.676 179.495 177.584 0.391 0.000 1.159 353 A CA 1.377 53.605 52.037 0.318 0.000 0.656 353 A CB -0.781 18.262 19.000 0.073 0.000 0.800 353 A HN 0.868 nan 8.150 nan 0.000 0.453 354 D N 0.065 120.620 120.400 0.258 0.000 2.190 354 D HA -0.149 4.491 4.640 0.001 0.000 0.200 354 D C 1.770 178.171 176.300 0.167 0.000 0.992 354 D CA 1.378 55.485 54.000 0.178 0.000 0.854 354 D CB -0.150 40.722 40.800 0.120 0.000 0.936 354 D HN 0.548 nan 8.370 nan 0.000 0.462 355 K N -0.553 119.949 120.400 0.170 0.000 2.228 355 K HA 0.007 4.328 4.320 0.001 0.000 0.202 355 K C 0.533 177.117 176.600 -0.027 0.000 1.051 355 K CA -0.011 56.289 56.287 0.020 0.000 0.960 355 K CB 0.051 32.498 32.500 -0.088 0.000 0.743 355 K HN 0.078 nan 8.250 nan 0.000 0.458 356 F N 1.349 121.329 119.950 0.051 0.000 2.518 356 F HA 0.113 4.640 4.527 0.001 0.000 0.359 356 F C 1.498 177.320 175.800 0.036 0.000 1.118 356 F CA -0.493 57.531 58.000 0.039 0.000 1.287 356 F CB 0.417 39.444 39.000 0.045 0.000 1.132 356 F HN -0.029 nan 8.300 nan 0.000 0.587 357 G N 2.562 111.478 108.800 0.192 0.000 2.537 357 G HA2 0.320 4.280 3.960 0.001 0.000 0.273 357 G HA3 0.320 4.280 3.960 0.001 0.000 0.273 357 G C -1.701 173.279 174.900 0.133 0.000 1.189 357 G CA -1.146 44.029 45.100 0.124 0.000 0.881 357 G HN 0.470 nan 8.290 nan 0.000 0.535 358 P HA -0.006 nan 4.420 nan 0.000 0.223 358 P C 0.795 178.147 177.300 0.087 0.000 1.151 358 P CA 1.040 64.192 63.100 0.087 0.000 0.787 358 P CB 0.405 32.145 31.700 0.067 0.000 0.788 359 K N -0.628 119.824 120.400 0.086 0.000 2.399 359 K HA 0.077 4.397 4.320 0.001 0.000 0.204 359 K C 0.767 177.425 176.600 0.097 0.000 1.023 359 K CA -0.142 56.197 56.287 0.087 0.000 1.127 359 K CB 0.173 32.717 32.500 0.073 0.000 0.856 359 K HN -0.101 nan 8.250 nan 0.000 0.514 360 D N 1.770 122.240 120.400 0.116 0.000 2.263 360 D HA -0.154 4.487 4.640 0.001 0.000 0.208 360 D C 1.109 177.475 176.300 0.110 0.000 0.971 360 D CA 1.099 55.174 54.000 0.125 0.000 0.867 360 D CB 0.006 40.934 40.800 0.212 0.000 0.929 360 D HN 0.321 nan 8.370 nan 0.000 0.492 361 N N -0.020 118.752 118.700 0.121 0.000 2.238 361 N HA -0.056 4.684 4.740 0.001 0.000 0.222 361 N C -0.682 174.948 175.510 0.200 0.000 1.133 361 N CA -0.024 53.114 53.050 0.146 0.000 0.854 361 N CB 0.434 39.020 38.487 0.164 0.000 1.041 361 N HN -0.128 nan 8.380 nan 0.000 0.510 362 D N 0.788 121.281 120.400 0.155 0.000 2.432 362 D HA 0.223 4.863 4.640 0.001 0.000 0.265 362 D C 0.503 176.891 176.300 0.147 0.000 1.160 362 D CA -0.546 53.552 54.000 0.163 0.000 0.911 362 D CB 0.758 41.633 40.800 0.124 0.000 1.052 362 D HN -0.089 nan 8.370 nan 0.000 0.508 363 L N 3.111 124.449 121.223 0.191 0.000 2.465 363 L HA 0.097 4.437 4.340 0.001 0.000 0.224 363 L C 2.158 179.156 176.870 0.214 0.000 1.145 363 L CA 0.715 55.633 54.840 0.130 0.000 0.834 363 L CB -0.218 41.956 42.059 0.191 0.000 0.944 363 L HN 0.533 nan 8.230 nan 0.000 0.451 364 I N -1.260 119.455 120.570 0.241 0.000 2.286 364 I HA -0.231 3.939 4.170 0.001 0.000 0.245 364 I C 1.758 177.983 176.117 0.179 0.000 1.104 364 I CA 1.342 62.786 61.300 0.241 0.000 1.397 364 I CB -0.024 38.075 38.000 0.166 0.000 1.072 364 I HN 0.206 nan 8.210 nan 0.000 0.417 365 L N 0.554 121.857 121.223 0.132 0.000 2.638 365 L HA 0.067 4.407 4.340 0.001 0.000 0.232 365 L C 1.816 178.739 176.870 0.090 0.000 1.099 365 L CA 0.035 54.937 54.840 0.102 0.000 0.883 365 L CB -0.402 41.705 42.059 0.081 0.000 1.136 365 L HN 0.300 nan 8.230 nan 0.000 0.492 366 N N -0.248 118.506 118.700 0.090 0.000 2.512 366 N HA -0.254 4.486 4.740 0.001 0.000 0.183 366 N C 1.157 176.743 175.510 0.127 0.000 1.073 366 N CA 1.236 54.336 53.050 0.084 0.000 0.911 366 N CB -0.186 38.342 38.487 0.068 0.000 0.964 366 N HN 0.395 nan 8.380 nan 0.000 0.447 367 Y N -0.093 120.181 120.300 -0.042 0.000 2.563 367 Y HA 0.548 5.099 4.550 0.001 0.000 0.250 367 Y C 0.273 176.170 175.900 -0.005 0.000 1.126 367 Y CA -0.751 57.321 58.100 -0.047 0.000 1.231 367 Y CB 0.279 38.674 38.460 -0.109 0.000 1.288 367 Y HN 0.167 nan 8.280 nan 0.000 0.537 368 A N 1.403 124.276 122.820 0.087 0.000 2.492 368 A HA 0.285 4.606 4.320 0.001 0.000 0.254 368 A C 0.645 178.211 177.584 -0.030 0.000 1.091 368 A CA -0.041 52.030 52.037 0.057 0.000 0.768 368 A CB 0.417 19.463 19.000 0.078 0.000 1.028 368 A HN 0.324 nan 8.150 nan 0.000 0.498 369 K N 1.223 121.598 120.400 -0.042 0.000 2.274 369 K HA 0.066 4.386 4.320 0.001 0.000 0.219 369 K C 0.311 176.896 176.600 -0.026 0.000 1.058 369 K CA 1.172 57.419 56.287 -0.066 0.000 0.920 369 K CB -0.037 32.404 32.500 -0.098 0.000 1.124 369 K HN 0.853 nan 8.250 nan 0.000 0.464 370 D N -0.132 120.263 120.400 -0.007 0.000 2.501 370 D HA 0.264 4.905 4.640 0.001 0.000 0.224 370 D C 0.565 176.873 176.300 0.013 0.000 1.202 370 D CA -0.152 53.848 54.000 0.001 0.000 0.829 370 D CB 0.933 41.732 40.800 -0.001 0.000 1.023 370 D HN 0.203 nan 8.370 nan 0.000 0.499 371 G N -0.121 108.694 108.800 0.024 0.000 2.340 371 G HA2 0.379 4.339 3.960 0.001 0.000 0.299 371 G HA3 0.379 4.339 3.960 0.001 0.000 0.299 371 G C -1.754 173.175 174.900 0.049 0.000 1.291 371 G CA -1.001 44.118 45.100 0.031 0.000 0.841 371 G HN 0.078 nan 8.290 nan 0.000 0.500 372 L N 1.728 122.982 121.223 0.051 0.000 2.399 372 L HA 0.495 4.835 4.340 0.001 0.000 0.265 372 L C -1.633 175.287 176.870 0.083 0.000 1.089 372 L CA -1.791 53.091 54.840 0.070 0.000 0.802 372 L CB 1.713 43.803 42.059 0.053 0.000 1.180 372 L HN 0.341 nan 8.230 nan 0.000 0.454 373 P HA 0.138 nan 4.420 nan 0.000 0.274 373 P C -0.862 176.452 177.300 0.024 0.000 1.231 373 P CA -0.330 62.842 63.100 0.119 0.000 0.790 373 P CB 0.806 32.655 31.700 0.247 0.000 0.951 374 I N 0.791 121.350 120.570 -0.019 0.000 2.428 374 I HA 0.572 4.743 4.170 0.001 0.000 0.289 374 I C 1.292 177.343 176.117 -0.110 0.000 1.019 374 I CA 0.602 61.873 61.300 -0.049 0.000 1.351 374 I CB -0.086 37.889 38.000 -0.042 0.000 1.412 374 I HN 0.742 nan 8.210 nan 0.000 0.513 375 G N 5.817 114.558 108.800 -0.099 0.000 2.361 375 G HA2 -0.007 3.954 3.960 0.001 0.000 0.331 375 G HA3 -0.007 3.954 3.960 0.001 0.000 0.331 375 G C -1.265 173.565 174.900 -0.117 0.000 1.324 375 G CA -0.958 44.060 45.100 -0.137 0.000 0.984 375 G HN 0.503 nan 8.290 nan 0.000 0.586 376 E N 0.723 120.840 120.200 -0.138 0.000 2.180 376 E HA 0.331 4.681 4.350 0.001 0.000 0.283 376 E C 0.349 176.884 176.600 -0.109 0.000 1.061 376 E CA -0.270 56.056 56.400 -0.123 0.000 0.861 376 E CB 0.841 30.455 29.700 -0.143 0.000 1.056 376 E HN 0.373 nan 8.360 nan 0.000 0.407 377 R N 2.094 122.543 120.500 -0.084 0.000 2.351 377 R HA 0.143 4.483 4.340 0.001 0.000 0.318 377 R C -0.146 176.110 176.300 -0.073 0.000 1.055 377 R CA -0.150 55.916 56.100 -0.058 0.000 0.968 377 R CB 0.207 30.478 30.300 -0.048 0.000 0.974 377 R HN 0.320 nan 8.270 nan 0.000 0.439 378 V N 0.954 120.848 119.914 -0.033 0.000 2.925 378 V HA 0.607 4.727 4.120 0.001 0.000 0.311 378 V C -0.312 175.776 176.094 -0.011 0.000 1.104 378 V CA -1.108 61.183 62.300 -0.014 0.000 0.954 378 V CB 2.156 34.028 31.823 0.082 0.000 1.022 378 V HN 0.555 nan 8.190 nan 0.000 0.427 379 I N 2.749 123.293 120.570 -0.043 0.000 2.460 379 I HA 0.683 4.853 4.170 0.001 0.000 0.298 379 I C -0.726 175.307 176.117 -0.140 0.000 0.989 379 I CA -0.975 60.253 61.300 -0.121 0.000 1.173 379 I CB 2.135 40.044 38.000 -0.152 0.000 1.338 379 I HN 0.493 nan 8.210 nan 0.000 0.456 380 V N 5.632 125.331 119.914 -0.358 0.000 2.540 380 V HA 0.519 4.639 4.120 0.001 0.000 0.302 380 V C -0.707 175.190 176.094 -0.328 0.000 1.035 380 V CA -0.526 61.585 62.300 -0.315 0.000 0.873 380 V CB 1.705 33.193 31.823 -0.558 0.000 0.992 380 V HN 0.936 nan 8.190 nan 0.000 0.428 381 H N 1.703 120.497 119.070 -0.460 0.000 2.990 381 H HA 0.963 5.519 4.556 0.000 0.000 0.343 381 H C -0.272 174.511 175.328 -0.908 0.000 1.270 381 H CA -0.469 55.059 56.048 -0.867 0.000 1.118 381 H CB 2.443 31.861 29.762 -0.574 0.000 1.861 381 H HN 1.004 nan 8.280 nan 0.000 0.544 382 G N -0.288 107.623 108.800 -1.481 0.000 2.323 382 G HA2 0.301 4.262 3.960 0.001 0.000 0.291 382 G HA3 0.301 4.262 3.960 0.001 0.000 0.291 382 G C -2.431 171.984 174.900 -0.809 0.000 1.278 382 G CA -1.066 43.490 45.100 -0.907 0.000 0.860 382 G HN 0.508 nan 8.290 nan 0.000 0.504 383 Y N -1.099 119.144 120.300 -0.093 0.000 2.462 383 Y HA 0.623 5.173 4.550 0.000 0.000 0.346 383 Y C 0.134 176.062 175.900 0.045 0.000 0.976 383 Y CA -0.879 57.249 58.100 0.047 0.000 1.044 383 Y CB 2.703 41.176 38.460 0.022 0.000 1.230 383 Y HN 0.344 nan 8.280 nan 0.000 0.455 384 V N 4.451 124.502 119.914 0.229 0.000 2.398 384 V HA 0.607 4.728 4.120 0.001 0.000 0.286 384 V C -0.216 175.944 176.094 0.109 0.000 1.026 384 V CA -0.880 61.482 62.300 0.102 0.000 0.868 384 V CB 1.196 33.057 31.823 0.064 0.000 0.982 384 V HN 0.756 nan 8.190 nan 0.000 0.443 385 R N 2.154 122.689 120.500 0.059 0.000 2.888 385 R HA 0.590 4.931 4.340 0.001 0.000 0.264 385 R C -1.319 175.001 176.300 0.034 0.000 1.045 385 R CA -0.969 55.161 56.100 0.051 0.000 0.962 385 R CB 2.021 32.335 30.300 0.023 0.000 1.210 385 R HN 0.847 nan 8.270 nan 0.000 0.479 386 D N -0.768 119.658 120.400 0.043 0.000 2.437 386 D HA -0.036 4.604 4.640 0.001 0.000 0.259 386 D C 0.699 176.975 176.300 -0.040 0.000 1.118 386 D CA -0.649 53.371 54.000 0.033 0.000 1.017 386 D CB 0.547 41.402 40.800 0.092 0.000 1.120 386 D HN 0.578 nan 8.370 nan 0.000 0.541 387 Q N -0.674 119.028 119.800 -0.164 0.000 2.439 387 Q HA -0.095 4.246 4.340 0.001 0.000 0.211 387 Q C 0.482 176.202 176.000 -0.467 0.000 0.978 387 Q CA 1.086 56.684 55.803 -0.341 0.000 0.897 387 Q CB -0.507 27.956 28.738 -0.459 0.000 0.956 387 Q HN 0.532 nan 8.270 nan 0.000 0.483 388 F N 0.165 120.147 119.950 0.052 0.000 2.660 388 F HA 0.396 4.923 4.527 0.001 0.000 0.302 388 F C 1.405 177.230 175.800 0.042 0.000 1.103 388 F CA 0.176 58.209 58.000 0.055 0.000 1.340 388 F CB 0.896 39.943 39.000 0.079 0.000 1.048 388 F HN 0.256 nan 8.300 nan 0.000 0.551 389 G N 0.944 109.811 108.800 0.112 0.000 2.179 389 G HA2 -0.303 3.657 3.960 0.001 0.000 0.260 389 G HA3 -0.303 3.657 3.960 0.001 0.000 0.260 389 G C 0.383 175.330 174.900 0.079 0.000 0.977 389 G CA -0.459 44.684 45.100 0.071 0.000 0.641 389 G HN 0.353 nan 8.290 nan 0.000 0.533 390 R N 1.369 121.941 120.500 0.119 0.000 2.490 390 R HA 0.424 4.764 4.340 0.001 0.000 0.280 390 R C -2.149 174.197 176.300 0.076 0.000 1.077 390 R CA -1.381 54.779 56.100 0.100 0.000 1.065 390 R CB 0.608 30.979 30.300 0.118 0.000 1.003 390 R HN 0.186 nan 8.270 nan 0.000 0.470 391 P HA 0.005 nan 4.420 nan 0.000 0.271 391 P C -0.536 176.816 177.300 0.088 0.000 1.218 391 P CA -0.122 63.033 63.100 0.092 0.000 0.780 391 P CB 0.749 32.512 31.700 0.105 0.000 0.901 392 V N 4.221 124.195 119.914 0.099 0.000 2.311 392 V HA 0.198 4.318 4.120 0.001 0.000 0.275 392 V C 0.663 176.817 176.094 0.100 0.000 1.022 392 V CA -0.329 62.023 62.300 0.085 0.000 0.830 392 V CB 0.423 32.292 31.823 0.077 0.000 1.012 392 V HN 0.446 nan 8.190 nan 0.000 0.452 393 K N 4.159 124.616 120.400 0.095 0.000 2.130 393 K HA 0.441 4.761 4.320 0.001 0.000 0.268 393 K C 0.365 177.032 176.600 0.111 0.000 0.983 393 K CA -0.635 55.715 56.287 0.104 0.000 0.893 393 K CB 0.567 33.127 32.500 0.099 0.000 1.066 393 K HN 0.612 nan 8.250 nan 0.000 0.450 394 N N -0.158 118.607 118.700 0.108 0.000 2.735 394 N HA -0.202 4.539 4.740 0.001 0.000 0.248 394 N C -0.964 174.631 175.510 0.141 0.000 1.083 394 N CA 0.999 54.121 53.050 0.120 0.000 0.703 394 N CB -1.186 37.390 38.487 0.148 0.000 1.005 394 N HN 0.735 nan 8.380 nan 0.000 0.550 395 A N 0.119 123.005 122.820 0.110 0.000 2.316 395 A HA 0.581 4.902 4.320 0.001 0.000 0.284 395 A C 0.450 178.092 177.584 0.096 0.000 1.115 395 A CA -0.572 51.533 52.037 0.113 0.000 0.812 395 A CB 0.811 19.858 19.000 0.078 0.000 1.064 395 A HN 0.292 nan 8.150 nan 0.000 0.489 396 L N 3.441 124.737 121.223 0.122 0.000 2.278 396 L HA 0.499 4.839 4.340 0.001 0.000 0.287 396 L C -0.639 176.239 176.870 0.013 0.000 1.072 396 L CA 0.304 55.175 54.840 0.053 0.000 0.819 396 L CB 0.764 42.779 42.059 -0.073 0.000 1.176 396 L HN 0.347 nan 8.230 nan 0.000 0.435 397 V N 5.450 125.358 119.914 -0.012 0.000 2.384 397 V HA 0.468 4.588 4.120 0.001 0.000 0.287 397 V C -0.114 175.972 176.094 -0.013 0.000 1.020 397 V CA -0.655 61.623 62.300 -0.036 0.000 0.850 397 V CB 1.291 33.013 31.823 -0.168 0.000 0.987 397 V HN 0.754 nan 8.190 nan 0.000 0.436 398 E N 3.030 123.259 120.200 0.049 0.000 2.183 398 E HA 0.731 5.082 4.350 0.001 0.000 0.271 398 E C -0.919 175.781 176.600 0.168 0.000 0.919 398 E CA -0.620 55.828 56.400 0.079 0.000 0.781 398 E CB 2.654 32.406 29.700 0.087 0.000 1.140 398 E HN 0.623 nan 8.360 nan 0.000 0.402 399 V N -0.355 119.622 119.914 0.106 0.000 3.040 399 V HA 0.872 4.993 4.120 0.001 0.000 0.312 399 V C -1.468 174.811 176.094 0.308 0.000 1.115 399 V CA -0.916 61.446 62.300 0.103 0.000 0.998 399 V CB 1.158 32.813 31.823 -0.279 0.000 1.042 399 V HN 0.898 nan 8.190 nan 0.000 0.433 400 W N 2.098 123.409 121.300 0.018 0.000 3.146 400 W HA 0.852 5.512 4.660 0.001 0.000 0.319 400 W C -1.274 175.358 176.519 0.188 0.000 1.258 400 W CA -0.307 57.074 57.345 0.060 0.000 1.189 400 W CB 1.052 30.526 29.460 0.023 0.000 1.412 400 W HN 1.103 nan 8.180 nan 0.000 0.567 401 Q N 1.411 121.405 119.800 0.322 0.000 2.829 401 Q HA 0.710 5.050 4.340 0.001 0.000 0.296 401 Q C -1.404 174.566 176.000 -0.050 0.000 0.893 401 Q CA -1.118 54.764 55.803 0.132 0.000 0.772 401 Q CB 1.259 30.016 28.738 0.031 0.000 1.489 401 Q HN 1.048 nan 8.270 nan 0.000 0.420 402 A N 0.772 123.219 122.820 -0.621 0.000 2.272 402 A HA 0.465 4.785 4.320 0.001 0.000 0.275 402 A C -0.026 177.412 177.584 -0.244 0.000 1.096 402 A CA -0.039 51.524 52.037 -0.790 0.000 0.822 402 A CB -0.048 18.316 19.000 -1.060 0.000 1.088 402 A HN 0.858 nan 8.150 nan 0.000 0.495 403 N N -0.685 117.901 118.700 -0.190 0.000 2.381 403 N HA 0.394 5.135 4.740 0.001 0.000 0.289 403 N C 0.979 176.287 175.510 -0.336 0.000 1.288 403 N CA -0.080 52.756 53.050 -0.356 0.000 0.960 403 N CB 0.643 39.010 38.487 -0.200 0.000 1.116 403 N HN 0.495 nan 8.380 nan 0.000 0.557 404 A N -0.344 122.262 122.820 -0.356 0.000 2.121 404 A HA -0.048 4.272 4.320 0.001 0.000 0.218 404 A C 1.870 179.390 177.584 -0.107 0.000 1.154 404 A CA 0.963 52.860 52.037 -0.234 0.000 0.679 404 A CB -0.692 18.174 19.000 -0.222 0.000 0.795 404 A HN 0.633 nan 8.150 nan 0.000 0.458 405 S N -1.594 114.067 115.700 -0.065 0.000 2.558 405 S HA 0.347 4.817 4.470 0.001 0.000 0.217 405 S C 1.414 176.114 174.600 0.167 0.000 0.975 405 S CA 0.705 58.927 58.200 0.037 0.000 0.912 405 S CB 0.115 63.320 63.200 0.009 0.000 0.776 405 S HN 1.576 nan 8.310 nan 0.000 0.526 406 G N 1.803 110.650 108.800 0.077 0.000 2.132 406 G HA2 -0.260 3.700 3.960 0.001 0.000 0.234 406 G HA3 -0.260 3.700 3.960 0.001 0.000 0.234 406 G C 0.029 174.960 174.900 0.052 0.000 0.989 406 G CA -0.058 45.125 45.100 0.138 0.000 0.676 406 G HN 0.450 nan 8.290 nan 0.000 0.522 407 R N -0.067 120.446 120.500 0.022 0.000 2.294 407 R HA 0.674 5.014 4.340 0.001 0.000 0.319 407 R C -0.455 175.799 176.300 -0.076 0.000 0.984 407 R CA -0.879 55.254 56.100 0.055 0.000 0.861 407 R CB 0.218 30.568 30.300 0.083 0.000 1.104 407 R HN 0.153 nan 8.270 nan 0.000 0.451 408 Y N 2.308 122.593 120.300 -0.024 0.000 2.320 408 Y HA 0.335 4.885 4.550 0.000 0.000 0.324 408 Y C 0.803 176.730 175.900 0.045 0.000 1.190 408 Y CA -0.310 57.789 58.100 -0.002 0.000 1.215 408 Y CB 1.206 39.622 38.460 -0.074 0.000 1.221 408 Y HN 0.395 nan 8.280 nan 0.000 0.486 409 R N 4.109 124.740 120.500 0.218 0.000 2.870 409 R HA 0.148 4.488 4.340 0.001 0.000 0.254 409 R C -1.362 175.017 176.300 0.131 0.000 1.392 409 R CA 0.078 56.242 56.100 0.107 0.000 1.322 409 R CB -0.477 29.812 30.300 -0.018 0.000 1.205 409 R HN 0.715 nan 8.270 nan 0.000 0.597 410 H N 3.072 122.159 119.070 0.028 0.000 3.038 410 H HA 0.215 4.771 4.556 0.001 0.000 0.362 410 H C -2.293 173.026 175.328 -0.014 0.000 1.167 410 H CA -1.723 54.314 56.048 -0.019 0.000 1.197 410 H CB 2.615 32.347 29.762 -0.050 0.000 1.840 410 H HN 0.237 nan 8.280 nan 0.000 0.540 411 P HA -0.049 nan 4.420 nan 0.000 0.219 411 P C 0.374 177.756 177.300 0.136 0.000 1.146 411 P CA 1.298 64.404 63.100 0.010 0.000 0.808 411 P CB 0.293 31.935 31.700 -0.097 0.000 0.779 412 N N -1.261 117.653 118.700 0.358 0.000 2.398 412 N HA -0.023 4.717 4.740 0.001 0.000 0.188 412 N C 0.088 175.648 175.510 0.083 0.000 1.122 412 N CA -0.124 53.031 53.050 0.175 0.000 0.866 412 N CB -0.048 38.509 38.487 0.117 0.000 0.970 412 N HN 0.075 nan 8.380 nan 0.000 0.462 413 D N 1.135 121.601 120.400 0.110 0.000 2.373 413 D HA 0.127 4.768 4.640 0.001 0.000 0.227 413 D C -0.134 176.232 176.300 0.109 0.000 1.091 413 D CA -0.092 53.959 54.000 0.085 0.000 0.840 413 D CB 0.897 41.766 40.800 0.114 0.000 1.060 413 D HN 0.053 nan 8.370 nan 0.000 0.502 414 Q N 2.953 122.819 119.800 0.110 0.000 2.157 414 Q HA 0.033 4.373 4.340 0.001 0.000 0.229 414 Q C -0.393 175.690 176.000 0.140 0.000 0.827 414 Q CA -0.728 55.136 55.803 0.101 0.000 1.055 414 Q CB 0.624 29.407 28.738 0.074 0.000 1.157 414 Q HN 0.509 nan 8.270 nan 0.000 0.482 415 Y N 0.727 121.045 120.300 0.029 0.000 2.578 415 Y HA -0.121 4.429 4.550 0.001 0.000 0.339 415 Y C 1.090 177.009 175.900 0.033 0.000 1.231 415 Y CA 0.034 58.150 58.100 0.027 0.000 1.461 415 Y CB 0.469 38.944 38.460 0.026 0.000 1.323 415 Y HN 0.165 nan 8.280 nan 0.000 0.590 416 I N 3.420 123.740 120.570 -0.417 0.000 2.756 416 I HA 0.001 4.171 4.170 0.001 0.000 0.262 416 I C 1.168 176.917 176.117 -0.613 0.000 1.225 416 I CA 0.770 61.819 61.300 -0.419 0.000 1.472 416 I CB -0.699 37.166 38.000 -0.225 0.000 1.094 416 I HN 0.870 nan 8.210 nan 0.000 0.454 417 G N 1.479 109.494 108.800 -1.310 0.000 2.265 417 G HA2 0.236 4.196 3.960 0.001 0.000 0.240 417 G HA3 0.236 4.196 3.960 0.001 0.000 0.240 417 G C 0.137 174.886 174.900 -0.252 0.000 1.270 417 G CA 0.175 44.892 45.100 -0.638 0.000 0.901 417 G HN 0.508 nan 8.290 nan 0.000 0.507 418 A N 4.200 126.939 122.820 -0.135 0.000 2.462 418 A HA 0.508 4.828 4.320 0.001 0.000 0.243 418 A C 0.806 178.374 177.584 -0.027 0.000 1.076 418 A CA -0.265 51.731 52.037 -0.068 0.000 0.773 418 A CB 0.278 19.250 19.000 -0.045 0.000 1.010 418 A HN 0.635 nan 8.150 nan 0.000 0.493 419 M N 1.707 121.307 119.600 -0.001 0.000 2.241 419 M HA 0.155 4.635 4.480 0.001 0.000 0.335 419 M C -0.290 176.039 176.300 0.048 0.000 1.122 419 M CA -0.000 55.322 55.300 0.036 0.000 1.164 419 M CB 0.834 33.463 32.600 0.048 0.000 1.459 419 M HN 0.765 nan 8.290 nan 0.000 0.461 420 D N 4.302 124.754 120.400 0.087 0.000 2.440 420 D HA 0.327 4.968 4.640 0.001 0.000 0.239 420 D C -1.793 174.607 176.300 0.166 0.000 1.084 420 D CA -1.799 52.265 54.000 0.106 0.000 0.843 420 D CB 1.737 42.598 40.800 0.101 0.000 1.097 420 D HN 0.220 nan 8.370 nan 0.000 0.531 421 P HA -0.107 nan 4.420 nan 0.000 0.221 421 P C 0.108 177.541 177.300 0.222 0.000 1.145 421 P CA 0.910 64.107 63.100 0.161 0.000 0.795 421 P CB 0.340 32.095 31.700 0.092 0.000 0.775 422 N N -2.073 116.764 118.700 0.228 0.000 2.230 422 N HA 0.167 4.907 4.740 0.001 0.000 0.202 422 N C -0.464 175.285 175.510 0.398 0.000 1.119 422 N CA -0.280 52.924 53.050 0.257 0.000 0.851 422 N CB 0.022 38.607 38.487 0.164 0.000 0.990 422 N HN 0.101 nan 8.380 nan 0.000 0.497 423 F N -0.707 119.372 119.950 0.215 0.000 2.507 423 F HA 0.560 5.087 4.527 0.001 0.000 0.325 423 F C 1.032 176.750 175.800 -0.136 0.000 1.116 423 F CA -0.842 57.216 58.000 0.097 0.000 0.930 423 F CB 1.573 40.587 39.000 0.025 0.000 1.146 423 F HN -0.094 nan 8.300 nan 0.000 0.447 424 G N 1.589 109.805 108.800 -0.973 0.000 2.662 424 G HA2 0.358 4.319 3.960 0.001 0.000 0.207 424 G HA3 0.358 4.319 3.960 0.001 0.000 0.207 424 G C 0.977 175.400 174.900 -0.796 0.000 1.154 424 G CA 0.277 44.701 45.100 -1.127 0.000 0.837 424 G HN 1.625 nan 8.290 nan 0.000 0.580 425 G N -1.366 106.762 108.800 -1.120 0.000 2.134 425 G HA2 -0.104 3.856 3.960 0.001 0.000 0.209 425 G HA3 -0.104 3.856 3.960 0.001 0.000 0.209 425 G C 0.261 175.083 174.900 -0.129 0.000 0.993 425 G CA 0.437 45.237 45.100 -0.500 0.000 0.669 425 G HN 1.600 nan 8.290 nan 0.000 0.519 426 C N -0.946 118.242 119.300 -0.187 0.000 2.898 426 C HA 1.080 5.540 4.460 0.001 0.000 0.304 426 C C 0.617 175.573 174.990 -0.056 0.000 1.237 426 C CA -0.007 58.989 59.018 -0.036 0.000 1.529 426 C CB 1.686 29.412 27.740 -0.023 0.000 2.021 426 C HN 1.845 nan 8.230 nan 0.000 0.474 427 G N 1.511 110.291 108.800 -0.032 0.000 2.649 427 G HA2 0.932 4.892 3.960 0.001 0.000 0.290 427 G HA3 0.932 4.892 3.960 0.001 0.000 0.290 427 G C -1.676 173.204 174.900 -0.033 0.000 1.426 427 G CA -0.857 44.219 45.100 -0.039 0.000 0.794 427 G HN 1.340 nan 8.290 nan 0.000 0.483 428 R N -1.513 118.998 120.500 0.018 0.000 2.716 428 R HA 0.805 5.145 4.340 0.001 0.000 0.271 428 R C -0.870 175.480 176.300 0.084 0.000 1.028 428 R CA -0.998 55.141 56.100 0.065 0.000 0.883 428 R CB 1.723 32.121 30.300 0.163 0.000 1.250 428 R HN 1.164 nan 8.270 nan 0.000 0.465 429 M N 0.353 119.962 119.600 0.015 0.000 2.853 429 M HA 0.411 4.892 4.480 0.001 0.000 0.273 429 M C -2.053 174.127 176.300 -0.200 0.000 1.128 429 M CA -1.032 54.183 55.300 -0.142 0.000 0.814 429 M CB 1.788 34.376 32.600 -0.020 0.000 1.667 429 M HN 0.569 nan 8.290 nan 0.000 0.519 430 L N 1.856 122.902 121.223 -0.295 0.000 2.334 430 L HA 0.609 4.949 4.340 0.001 0.000 0.276 430 L C 0.572 177.418 176.870 -0.041 0.000 1.014 430 L CA -0.823 53.922 54.840 -0.159 0.000 0.815 430 L CB 2.258 44.195 42.059 -0.203 0.000 1.268 430 L HN 0.955 nan 8.230 nan 0.000 0.428 431 T N -2.179 112.391 114.554 0.026 0.000 2.900 431 T HA 0.186 4.537 4.350 0.001 0.000 0.307 431 T C -0.152 174.600 174.700 0.086 0.000 1.065 431 T CA -0.923 61.224 62.100 0.079 0.000 1.105 431 T CB 1.033 69.964 68.868 0.105 0.000 0.979 431 T HN 0.630 nan 8.240 nan 0.000 0.544 432 D N 0.320 120.794 120.400 0.123 0.000 2.478 432 D HA 0.153 4.794 4.640 0.001 0.000 0.274 432 D C 0.650 177.027 176.300 0.128 0.000 1.234 432 D CA -0.794 53.279 54.000 0.121 0.000 1.069 432 D CB 0.067 40.955 40.800 0.146 0.000 1.113 432 D HN 0.456 nan 8.370 nan 0.000 0.571 433 D N -1.035 119.432 120.400 0.112 0.000 2.309 433 D HA -0.102 4.539 4.640 0.001 0.000 0.212 433 D C 0.601 176.975 176.300 0.123 0.000 0.968 433 D CA 0.693 54.756 54.000 0.105 0.000 0.882 433 D CB -0.104 40.746 40.800 0.083 0.000 0.918 433 D HN 0.342 nan 8.370 nan 0.000 0.503 434 N N -0.235 118.562 118.700 0.162 0.000 2.280 434 N HA 0.082 4.823 4.740 0.001 0.000 0.192 434 N C 1.312 177.005 175.510 0.305 0.000 1.109 434 N CA 0.559 53.733 53.050 0.206 0.000 0.855 434 N CB 1.263 39.887 38.487 0.228 0.000 0.974 434 N HN 0.185 nan 8.380 nan 0.000 0.482 435 G N 0.752 109.705 108.800 0.255 0.000 2.159 435 G HA2 -0.322 3.639 3.960 0.001 0.000 0.256 435 G HA3 -0.322 3.639 3.960 0.001 0.000 0.256 435 G C -0.143 174.932 174.900 0.292 0.000 0.977 435 G CA 0.153 45.410 45.100 0.262 0.000 0.652 435 G HN 0.471 nan 8.290 nan 0.000 0.531 436 Y N 1.131 121.469 120.300 0.063 0.000 2.304 436 Y HA 0.586 5.136 4.550 0.000 0.000 0.327 436 Y C 0.316 176.176 175.900 -0.066 0.000 1.209 436 Y CA -0.756 57.192 58.100 -0.253 0.000 1.299 436 Y CB 0.522 38.773 38.460 -0.348 0.000 1.249 436 Y HN 0.567 nan 8.280 nan 0.000 0.519 437 Y N 3.168 122.962 120.300 -0.843 0.000 2.588 437 Y HA 0.733 5.283 4.550 0.000 0.000 0.343 437 Y C -2.082 173.400 175.900 -0.698 0.000 1.065 437 Y CA -1.644 56.142 58.100 -0.525 0.000 1.038 437 Y CB 1.266 39.595 38.460 -0.219 0.000 1.297 437 Y HN 0.568 nan 8.280 nan 0.000 0.467 438 V N 4.751 124.506 119.914 -0.264 0.000 2.891 438 V HA 0.790 4.910 4.120 0.001 0.000 0.304 438 V C -2.019 174.198 176.094 0.205 0.000 1.171 438 V CA -0.885 61.300 62.300 -0.191 0.000 0.943 438 V CB 1.628 33.340 31.823 -0.184 0.000 1.037 438 V HN 1.094 nan 8.190 nan 0.000 0.427 439 F N 3.956 123.946 119.950 0.066 0.000 2.643 439 F HA 0.873 5.400 4.527 0.001 0.000 0.314 439 F C -0.882 174.984 175.800 0.111 0.000 1.096 439 F CA -1.094 56.972 58.000 0.110 0.000 0.953 439 F CB 1.683 40.781 39.000 0.163 0.000 1.345 439 F HN 0.703 nan 8.300 nan 0.000 0.468 440 R N 0.999 121.677 120.500 0.297 0.000 2.740 440 R HA 0.797 5.137 4.340 0.001 0.000 0.282 440 R C -1.429 175.051 176.300 0.299 0.000 0.969 440 R CA -0.201 55.991 56.100 0.153 0.000 0.918 440 R CB 2.248 32.619 30.300 0.118 0.000 1.175 440 R HN 1.102 nan 8.270 nan 0.000 0.464 441 T N 2.157 116.851 114.554 0.234 0.000 2.653 441 T HA 0.402 4.752 4.350 0.001 0.000 0.306 441 T C -1.660 173.147 174.700 0.180 0.000 1.426 441 T CA -0.634 61.661 62.100 0.325 0.000 1.008 441 T CB 0.893 70.044 68.868 0.471 0.000 1.692 441 T HN 0.333 nan 8.240 nan 0.000 0.483 442 I N 2.717 123.366 120.570 0.132 0.000 2.359 442 I HA 0.412 4.583 4.170 0.001 0.000 0.294 442 I C 0.505 176.524 176.117 -0.162 0.000 0.987 442 I CA -0.692 60.538 61.300 -0.117 0.000 1.225 442 I CB 1.394 39.124 38.000 -0.450 0.000 1.366 442 I HN 0.669 nan 8.210 nan 0.000 0.466 443 K N 8.347 128.621 120.400 -0.211 0.000 2.451 443 K HA 0.178 4.499 4.320 0.001 0.000 0.280 443 K C -2.253 174.149 176.600 -0.330 0.000 1.020 443 K CA -0.931 55.150 56.287 -0.344 0.000 1.008 443 K CB 0.548 32.753 32.500 -0.492 0.000 0.917 443 K HN 0.318 nan 8.250 nan 0.000 0.478 444 P HA 0.118 nan 4.420 nan 0.000 0.277 444 P C -0.423 176.755 177.300 -0.203 0.000 1.240 444 P CA -0.459 62.494 63.100 -0.245 0.000 0.798 444 P CB 1.133 32.703 31.700 -0.216 0.000 0.979 445 G N 1.826 110.550 108.800 -0.127 0.000 2.451 445 G HA2 0.514 4.475 3.960 0.001 0.000 0.303 445 G HA3 0.514 4.475 3.960 0.001 0.000 0.303 445 G C -2.651 172.293 174.900 0.073 0.000 1.166 445 G CA -1.496 43.590 45.100 -0.025 0.000 0.884 445 G HN 0.306 nan 8.290 nan 0.000 0.514 446 P HA 0.320 nan 4.420 nan 0.000 0.273 446 P C -1.167 176.301 177.300 0.281 0.000 1.250 446 P CA 0.008 63.193 63.100 0.143 0.000 0.793 446 P CB 0.372 32.187 31.700 0.191 0.000 1.011 447 Y N -3.334 117.089 120.300 0.205 0.000 2.609 447 Y HA 0.692 5.243 4.550 0.001 0.000 0.336 447 Y C -3.166 172.468 175.900 -0.443 0.000 1.129 447 Y CA -3.223 54.793 58.100 -0.140 0.000 1.040 447 Y CB 0.412 38.750 38.460 -0.203 0.000 1.310 447 Y HN 0.172 nan 8.280 nan 0.000 0.460 448 P HA 0.278 nan 4.420 nan 0.000 0.284 448 P C -1.232 175.919 177.300 -0.249 0.000 1.258 448 P CA 0.061 62.414 63.100 -1.245 0.000 0.824 448 P CB 1.604 32.239 31.700 -1.774 0.000 1.038 449 W N 1.226 122.315 121.300 -0.352 0.000 3.075 449 W HA 0.525 5.185 4.660 -0.000 0.000 0.334 449 W C -1.449 175.008 176.519 -0.103 0.000 1.243 449 W CA -1.211 56.063 57.345 -0.119 0.000 1.170 449 W CB 0.835 30.333 29.460 0.063 0.000 1.452 449 W HN 0.324 nan 8.180 nan 0.000 0.572 450 R N 2.652 123.174 120.500 0.038 0.000 2.205 450 R HA 0.214 4.554 4.340 0.001 0.000 0.342 450 R C -0.305 175.886 176.300 -0.182 0.000 1.058 450 R CA 0.393 56.416 56.100 -0.128 0.000 0.904 450 R CB 0.346 30.631 30.300 -0.026 0.000 1.089 450 R HN 0.643 nan 8.270 nan 0.000 0.471 451 N N 2.402 120.813 118.700 -0.482 0.000 3.420 451 N HA 0.185 4.925 4.740 0.001 0.000 0.211 451 N C -0.478 174.870 175.510 -0.269 0.000 1.201 451 N CA -0.014 52.795 53.050 -0.402 0.000 1.134 451 N CB 0.628 38.588 38.487 -0.877 0.000 1.366 451 N HN 0.326 nan 8.380 nan 0.000 0.606 452 R N 0.259 120.570 120.500 -0.314 0.000 2.546 452 R HA 0.275 4.615 4.340 0.001 0.000 0.266 452 R C 0.909 177.086 176.300 -0.204 0.000 1.086 452 R CA -0.470 55.516 56.100 -0.190 0.000 1.160 452 R CB 0.563 30.773 30.300 -0.150 0.000 1.138 452 R HN 0.336 nan 8.270 nan 0.000 0.567 453 I N 0.981 121.478 120.570 -0.122 0.000 2.361 453 I HA -0.200 3.970 4.170 0.001 0.000 0.251 453 I C 0.820 176.874 176.117 -0.105 0.000 1.133 453 I CA 1.557 62.796 61.300 -0.101 0.000 1.413 453 I CB -0.163 37.809 38.000 -0.047 0.000 1.073 453 I HN 0.441 nan 8.210 nan 0.000 0.424 454 N N 0.996 119.654 118.700 -0.069 0.000 2.635 454 N HA 0.084 4.824 4.740 0.001 0.000 0.307 454 N C -0.531 174.997 175.510 0.030 0.000 1.433 454 N CA -0.090 52.981 53.050 0.035 0.000 0.973 454 N CB -0.156 38.402 38.487 0.119 0.000 1.304 454 N HN 0.200 nan 8.380 nan 0.000 0.507 455 E N -0.288 119.756 120.200 -0.260 0.000 2.301 455 E HA 0.330 4.680 4.350 0.001 0.000 0.275 455 E C -1.223 175.160 176.600 -0.360 0.000 1.030 455 E CA -0.156 56.022 56.400 -0.371 0.000 0.852 455 E CB 0.671 29.790 29.700 -0.968 0.000 1.060 455 E HN 0.115 nan 8.360 nan 0.000 0.401 456 W N 1.589 122.813 121.300 -0.126 0.000 2.998 456 W HA 0.445 5.105 4.660 0.001 0.000 0.335 456 W C -0.577 176.006 176.519 0.108 0.000 1.110 456 W CA -0.510 56.842 57.345 0.012 0.000 1.230 456 W CB 1.989 31.434 29.460 -0.026 0.000 1.405 456 W HN 0.261 nan 8.180 nan 0.000 0.493 457 S N 4.229 120.054 115.700 0.209 0.000 2.565 457 S HA 0.564 5.034 4.470 0.001 0.000 0.290 457 S C -2.242 172.391 174.600 0.056 0.000 1.150 457 S CA -1.201 57.038 58.200 0.065 0.000 1.058 457 S CB 1.306 64.343 63.200 -0.271 0.000 1.032 457 S HN 0.114 nan 8.310 nan 0.000 0.510 458 P HA 0.206 nan 4.420 nan 0.000 0.274 458 P C -0.905 176.560 177.300 0.275 0.000 1.246 458 P CA -0.454 62.753 63.100 0.178 0.000 0.795 458 P CB 0.309 32.102 31.700 0.155 0.000 1.006 459 A N 2.050 124.995 122.820 0.209 0.000 2.540 459 A HA 0.304 4.624 4.320 0.001 0.000 0.239 459 A C 0.556 178.278 177.584 0.231 0.000 1.061 459 A CA 0.447 52.564 52.037 0.133 0.000 0.758 459 A CB -0.685 18.347 19.000 0.053 0.000 0.991 459 A HN 0.859 nan 8.150 nan 0.000 0.502 460 H N -0.450 118.601 119.070 -0.030 0.000 3.042 460 H HA 0.564 5.120 4.556 0.000 0.000 0.346 460 H C -1.912 173.100 175.328 -0.527 0.000 1.294 460 H CA -1.082 54.704 56.048 -0.436 0.000 1.141 460 H CB 0.852 30.110 29.762 -0.841 0.000 1.872 460 H HN 0.460 nan 8.280 nan 0.000 0.541 461 I N 2.860 122.905 120.570 -0.875 0.000 2.362 461 I HA 0.173 4.343 4.170 0.001 0.000 0.289 461 I C 0.133 175.715 176.117 -0.893 0.000 0.994 461 I CA -0.643 60.170 61.300 -0.811 0.000 1.158 461 I CB 1.302 38.784 38.000 -0.863 0.000 1.315 461 I HN 0.436 nan 8.210 nan 0.000 0.451 462 H N 6.495 125.096 119.070 -0.782 0.000 2.629 462 H HA 0.377 4.934 4.556 0.001 0.000 0.357 462 H C -0.783 174.010 175.328 -0.891 0.000 1.121 462 H CA 0.313 55.672 56.048 -1.148 0.000 1.406 462 H CB 1.261 29.600 29.762 -2.372 0.000 1.456 462 H HN 0.459 nan 8.280 nan 0.000 0.579 463 F N -0.690 118.918 119.950 -0.571 0.000 2.626 463 F HA 0.531 5.058 4.527 -0.000 0.000 0.311 463 F C -0.768 175.037 175.800 0.009 0.000 1.088 463 F CA -1.035 56.841 58.000 -0.206 0.000 0.949 463 F CB 1.765 40.722 39.000 -0.072 0.000 1.322 463 F HN 0.366 nan 8.300 nan 0.000 0.461 464 S N 1.980 117.887 115.700 0.345 0.000 2.541 464 S HA 0.852 5.323 4.470 0.001 0.000 0.280 464 S C -1.900 172.822 174.600 0.203 0.000 1.112 464 S CA -0.486 57.853 58.200 0.232 0.000 0.925 464 S CB 1.410 64.759 63.200 0.249 0.000 1.067 464 S HN 0.724 nan 8.310 nan 0.000 0.479 465 L N 4.252 125.559 121.223 0.140 0.000 2.410 465 L HA 0.661 5.002 4.340 0.001 0.000 0.270 465 L C -0.897 176.002 176.870 0.049 0.000 0.983 465 L CA -0.229 54.667 54.840 0.094 0.000 0.822 465 L CB 1.945 44.066 42.059 0.104 0.000 1.285 465 L HN 0.657 nan 8.230 nan 0.000 0.409 466 I N 2.494 123.109 120.570 0.075 0.000 2.410 466 I HA 0.714 4.885 4.170 0.001 0.000 0.286 466 I C 0.184 176.388 176.117 0.145 0.000 1.009 466 I CA -0.134 61.243 61.300 0.129 0.000 1.111 466 I CB 1.756 39.913 38.000 0.262 0.000 1.262 466 I HN 0.815 nan 8.210 nan 0.000 0.443 467 A N 4.831 127.710 122.820 0.098 0.000 3.474 467 A HA 0.401 4.721 4.320 0.001 0.000 0.187 467 A C 0.810 178.430 177.584 0.059 0.000 1.195 467 A CA -0.058 52.028 52.037 0.082 0.000 1.405 467 A CB 0.250 19.283 19.000 0.055 0.000 1.629 467 A HN 0.609 nan 8.150 nan 0.000 0.632 468 D N -0.210 120.224 120.400 0.057 0.000 2.240 468 D HA 0.191 4.831 4.640 0.001 0.000 0.206 468 D C 0.692 177.050 176.300 0.096 0.000 0.963 468 D CA 1.261 55.297 54.000 0.060 0.000 0.863 468 D CB 0.267 41.114 40.800 0.077 0.000 0.973 468 D HN 0.469 nan 8.370 nan 0.000 0.501 469 G N -0.710 108.140 108.800 0.083 0.000 2.524 469 G HA2 0.167 4.127 3.960 0.001 0.000 0.310 469 G HA3 0.167 4.127 3.960 0.001 0.000 0.310 469 G C -0.014 174.892 174.900 0.010 0.000 1.279 469 G CA -0.742 44.396 45.100 0.062 0.000 0.974 469 G HN 0.094 nan 8.290 nan 0.000 0.484 470 W N 1.813 123.046 121.300 -0.111 0.000 2.350 470 W HA -0.180 4.481 4.660 0.001 0.000 0.289 470 W C 2.014 178.438 176.519 -0.157 0.000 1.215 470 W CA 1.265 58.552 57.345 -0.097 0.000 1.236 470 W CB 0.193 29.622 29.460 -0.051 0.000 1.130 470 W HN 0.608 nan 8.180 nan 0.000 0.541 471 A N 0.386 123.098 122.820 -0.179 0.000 2.019 471 A HA -0.259 4.061 4.320 0.001 0.000 0.219 471 A C 1.780 179.108 177.584 -0.427 0.000 1.164 471 A CA 1.690 53.530 52.037 -0.329 0.000 0.644 471 A CB -0.775 18.020 19.000 -0.343 0.000 0.805 471 A HN 0.546 nan 8.150 nan 0.000 0.449 472 Q N -1.018 118.491 119.800 -0.485 0.000 2.435 472 Q HA 0.008 4.348 4.340 0.001 0.000 0.207 472 Q C 0.698 176.549 176.000 -0.249 0.000 0.956 472 Q CA -0.143 55.462 55.803 -0.331 0.000 0.917 472 Q CB -0.037 28.550 28.738 -0.250 0.000 0.997 472 Q HN 0.477 nan 8.270 nan 0.000 0.497 473 R N 1.706 121.989 120.500 -0.362 0.000 2.485 473 R HA 0.045 4.385 4.340 0.001 0.000 0.304 473 R C -1.175 174.970 176.300 -0.259 0.000 0.934 473 R CA 0.496 56.361 56.100 -0.391 0.000 1.102 473 R CB -0.171 29.648 30.300 -0.802 0.000 0.906 473 R HN 0.053 nan 8.270 nan 0.000 0.407 474 L N 5.259 126.395 121.223 -0.146 0.000 2.472 474 L HA 0.612 4.953 4.340 0.001 0.000 0.260 474 L C -1.455 175.377 176.870 -0.064 0.000 0.963 474 L CA -0.487 54.301 54.840 -0.087 0.000 0.829 474 L CB 1.827 43.885 42.059 -0.002 0.000 1.348 474 L HN 0.695 nan 8.230 nan 0.000 0.408 475 I N 3.145 123.648 120.570 -0.112 0.000 2.533 475 I HA 0.701 4.871 4.170 0.001 0.000 0.290 475 I C -0.368 175.549 176.117 -0.334 0.000 1.056 475 I CA -0.102 61.096 61.300 -0.168 0.000 1.057 475 I CB 2.148 40.132 38.000 -0.028 0.000 1.240 475 I HN 0.736 nan 8.210 nan 0.000 0.423 476 S N 4.313 119.550 115.700 -0.771 0.000 3.003 476 S HA 0.619 5.089 4.470 0.001 0.000 0.313 476 S C -2.141 171.824 174.600 -1.058 0.000 1.230 476 S CA -0.483 57.255 58.200 -0.770 0.000 0.977 476 S CB 1.785 64.614 63.200 -0.620 0.000 1.340 476 S HN 0.686 nan 8.310 nan 0.000 0.608 477 Q N 0.293 119.624 119.800 -0.782 0.000 2.472 477 Q HA 0.580 4.920 4.340 0.001 0.000 0.281 477 Q C -1.675 174.044 176.000 -0.469 0.000 0.997 477 Q CA -0.954 54.419 55.803 -0.716 0.000 0.828 477 Q CB 1.222 29.377 28.738 -0.972 0.000 1.443 477 Q HN 0.616 nan 8.270 nan 0.000 0.390 478 F N -0.850 118.725 119.950 -0.625 0.000 2.538 478 F HA 0.797 5.324 4.527 0.000 0.000 0.325 478 F C -1.336 173.810 175.800 -1.090 0.000 1.066 478 F CA -1.054 56.395 58.000 -0.919 0.000 0.946 478 F CB 0.950 38.980 39.000 -1.616 0.000 1.199 478 F HN 0.540 nan 8.300 nan 0.000 0.473 479 Y N 0.240 120.387 120.300 -0.254 0.000 2.654 479 Y HA 0.669 5.219 4.550 0.001 0.000 0.327 479 Y C -0.937 174.726 175.900 -0.394 0.000 1.122 479 Y CA -1.246 56.706 58.100 -0.246 0.000 1.227 479 Y CB 1.246 39.663 38.460 -0.072 0.000 1.370 479 Y HN 0.458 nan 8.280 nan 0.000 0.528 480 F N 0.180 120.202 119.950 0.119 0.000 2.458 480 F HA 0.274 4.801 4.527 0.000 0.000 0.336 480 F C 0.249 176.120 175.800 0.119 0.000 1.114 480 F CA -1.237 56.754 58.000 -0.014 0.000 0.987 480 F CB 1.261 40.119 39.000 -0.238 0.000 1.130 480 F HN 0.397 nan 8.300 nan 0.000 0.458 481 E N 1.645 122.060 120.200 0.359 0.000 2.765 481 E HA 0.157 4.507 4.350 0.001 0.000 0.256 481 E C 1.181 177.933 176.600 0.253 0.000 0.935 481 E CA 1.367 57.946 56.400 0.297 0.000 0.954 481 E CB 0.197 30.096 29.700 0.332 0.000 0.908 481 E HN 0.961 nan 8.360 nan 0.000 0.500 482 G N 4.059 112.959 108.800 0.167 0.000 2.199 482 G HA2 -0.287 3.673 3.960 0.001 0.000 0.254 482 G HA3 -0.287 3.673 3.960 0.001 0.000 0.254 482 G C 0.103 175.061 174.900 0.098 0.000 0.982 482 G CA 0.161 45.334 45.100 0.121 0.000 0.632 482 G HN 0.715 nan 8.290 nan 0.000 0.529 483 D N 1.606 122.078 120.400 0.120 0.000 2.434 483 D HA 0.301 4.942 4.640 0.001 0.000 0.252 483 D C 2.067 178.392 176.300 0.041 0.000 1.185 483 D CA 0.906 54.960 54.000 0.089 0.000 0.886 483 D CB 0.822 41.705 40.800 0.138 0.000 1.148 483 D HN 0.401 nan 8.370 nan 0.000 0.483 484 T N 1.530 116.095 114.554 0.019 0.000 3.035 484 T HA -0.080 4.270 4.350 0.001 0.000 0.268 484 T C 2.065 176.755 174.700 -0.018 0.000 1.109 484 T CA 0.397 62.494 62.100 -0.005 0.000 1.119 484 T CB -0.086 68.771 68.868 -0.017 0.000 0.900 484 T HN 0.419 nan 8.240 nan 0.000 0.503 485 L N -0.075 121.143 121.223 -0.009 0.000 2.478 485 L HA 0.248 4.588 4.340 0.001 0.000 0.223 485 L C 2.344 179.185 176.870 -0.050 0.000 1.140 485 L CA 0.346 55.180 54.840 -0.010 0.000 0.842 485 L CB -0.544 41.536 42.059 0.034 0.000 0.953 485 L HN 0.251 nan 8.230 nan 0.000 0.452 486 I N 0.092 120.612 120.570 -0.083 0.000 2.264 486 I HA -0.296 3.874 4.170 0.001 0.000 0.248 486 I C 1.685 177.711 176.117 -0.152 0.000 1.111 486 I CA 1.256 62.439 61.300 -0.195 0.000 1.382 486 I CB -0.233 37.660 38.000 -0.178 0.000 1.060 486 I HN 0.298 nan 8.210 nan 0.000 0.418 487 D N -0.009 120.340 120.400 -0.085 0.000 2.371 487 D HA -0.052 4.588 4.640 0.001 0.000 0.221 487 D C 1.868 178.136 176.300 -0.054 0.000 0.986 487 D CA 0.797 54.758 54.000 -0.064 0.000 0.899 487 D CB 0.224 40.999 40.800 -0.041 0.000 0.902 487 D HN 0.249 nan 8.370 nan 0.000 0.530 488 S N -0.518 115.152 115.700 -0.050 0.000 2.520 488 S HA 0.027 4.498 4.470 0.001 0.000 0.219 488 S C 0.808 175.399 174.600 -0.016 0.000 1.028 488 S CA -0.482 57.702 58.200 -0.027 0.000 0.921 488 S CB 0.789 63.983 63.200 -0.010 0.000 0.844 488 S HN 0.308 nan 8.310 nan 0.000 0.495 489 C N 4.962 124.242 119.300 -0.033 0.000 2.651 489 C HA 0.254 4.714 4.460 0.001 0.000 0.410 489 C C -1.333 173.656 174.990 -0.003 0.000 1.372 489 C CA -1.620 57.399 59.018 0.002 0.000 1.707 489 C CB 0.327 28.027 27.740 -0.067 0.000 2.501 489 C HN 0.303 nan 8.230 nan 0.000 0.598 490 P HA -0.042 nan 4.420 nan 0.000 0.221 490 P C 1.360 178.659 177.300 -0.001 0.000 1.150 490 P CA 1.393 64.520 63.100 0.046 0.000 0.800 490 P CB 0.056 31.812 31.700 0.093 0.000 0.787 491 I N -1.353 119.183 120.570 -0.056 0.000 2.286 491 I HA -0.181 3.989 4.170 0.001 0.000 0.245 491 I C 2.129 178.151 176.117 -0.159 0.000 1.104 491 I CA 0.925 62.068 61.300 -0.262 0.000 1.397 491 I CB -0.494 37.222 38.000 -0.474 0.000 1.072 491 I HN -0.075 nan 8.210 nan 0.000 0.417 492 L N 0.979 122.118 121.223 -0.140 0.000 2.141 492 L HA -0.120 4.220 4.340 0.001 0.000 0.209 492 L C 2.128 178.939 176.870 -0.097 0.000 1.094 492 L CA 1.823 56.574 54.840 -0.149 0.000 0.763 492 L CB -0.582 41.285 42.059 -0.321 0.000 0.908 492 L HN 0.037 nan 8.230 nan 0.000 0.437 493 K N -0.874 119.480 120.400 -0.077 0.000 2.555 493 K HA -0.054 4.267 4.320 0.001 0.000 0.193 493 K C 1.687 178.274 176.600 -0.022 0.000 1.032 493 K CA 1.112 57.372 56.287 -0.045 0.000 1.004 493 K CB -0.208 32.272 32.500 -0.033 0.000 0.804 493 K HN 0.606 nan 8.250 nan 0.000 0.496 494 T N -0.919 113.623 114.554 -0.020 0.000 3.035 494 T HA 0.006 4.356 4.350 0.001 0.000 0.268 494 T C 0.930 175.637 174.700 0.013 0.000 1.109 494 T CA 0.315 62.420 62.100 0.008 0.000 1.119 494 T CB -0.274 68.609 68.868 0.025 0.000 0.900 494 T HN 0.012 nan 8.240 nan 0.000 0.503 495 I N 2.843 123.412 120.570 -0.003 0.000 2.471 495 I HA 0.171 4.341 4.170 0.001 0.000 0.286 495 I C -1.414 174.702 176.117 -0.001 0.000 1.079 495 I CA -2.256 59.045 61.300 0.001 0.000 1.398 495 I CB 1.538 39.533 38.000 -0.009 0.000 1.403 495 I HN -0.025 nan 8.210 nan 0.000 0.530 496 P HA -0.098 nan 4.420 nan 0.000 0.216 496 P C 0.129 177.429 177.300 -0.001 0.000 1.153 496 P CA 0.919 64.024 63.100 0.007 0.000 0.848 496 P CB 0.171 31.881 31.700 0.016 0.000 0.787 497 S N -1.525 114.171 115.700 -0.007 0.000 2.549 497 S HA 0.325 4.795 4.470 0.001 0.000 0.297 497 S C 1.073 175.667 174.600 -0.010 0.000 1.115 497 S CA -0.555 57.641 58.200 -0.008 0.000 1.059 497 S CB 2.150 65.345 63.200 -0.009 0.000 1.046 497 S HN -0.196 nan 8.310 nan 0.000 0.506 498 E N 1.644 121.840 120.200 -0.007 0.000 2.077 498 E HA -0.225 4.125 4.350 0.001 0.000 0.193 498 E C 2.177 178.776 176.600 -0.002 0.000 0.989 498 E CA 2.204 58.599 56.400 -0.007 0.000 0.800 498 E CB -0.352 29.345 29.700 -0.005 0.000 0.746 498 E HN 0.896 nan 8.360 nan 0.000 0.452 499 Q N -0.542 119.257 119.800 -0.001 0.000 2.224 499 Q HA -0.171 4.169 4.340 0.001 0.000 0.203 499 Q C 1.873 177.876 176.000 0.004 0.000 0.970 499 Q CA 1.131 56.936 55.803 0.003 0.000 0.865 499 Q CB -0.148 28.589 28.738 -0.001 0.000 0.922 499 Q HN 0.194 nan 8.270 nan 0.000 0.445 500 Q N 0.809 120.605 119.800 -0.007 0.000 2.187 500 Q HA 0.029 4.369 4.340 0.001 0.000 0.199 500 Q C 1.976 177.987 176.000 0.018 0.000 0.957 500 Q CA 0.919 56.716 55.803 -0.010 0.000 0.857 500 Q CB 0.084 28.793 28.738 -0.048 0.000 0.929 500 Q HN 0.498 nan 8.270 nan 0.000 0.453 501 R N 0.134 120.640 120.500 0.009 0.000 2.115 501 R HA -0.020 4.320 4.340 0.001 0.000 0.230 501 R C 2.194 178.522 176.300 0.046 0.000 1.111 501 R CA 0.844 56.951 56.100 0.011 0.000 0.976 501 R CB -0.049 30.234 30.300 -0.028 0.000 0.870 501 R HN 0.114 nan 8.270 nan 0.000 0.445 502 R N 0.144 120.671 120.500 0.046 0.000 2.189 502 R HA 0.037 4.378 4.340 0.001 0.000 0.218 502 R C 1.978 178.349 176.300 0.119 0.000 1.074 502 R CA 0.878 57.021 56.100 0.071 0.000 0.991 502 R CB -0.047 30.281 30.300 0.047 0.000 0.883 502 R HN 0.157 nan 8.270 nan 0.000 0.457 503 A N 0.639 123.527 122.820 0.113 0.000 2.216 503 A HA -0.030 4.291 4.320 0.001 0.000 0.214 503 A C 1.608 179.387 177.584 0.324 0.000 1.160 503 A CA 0.820 52.945 52.037 0.147 0.000 0.725 503 A CB -0.158 18.891 19.000 0.081 0.000 0.784 503 A HN 0.200 nan 8.150 nan 0.000 0.472 504 L N -0.426 120.996 121.223 0.332 0.000 2.700 504 L HA 0.337 4.677 4.340 0.001 0.000 0.234 504 L C -0.355 176.718 176.870 0.338 0.000 1.156 504 L CA -0.086 55.009 54.840 0.425 0.000 0.946 504 L CB 0.082 42.368 42.059 0.378 0.000 1.216 504 L HN 0.243 nan 8.230 nan 0.000 0.493 505 I N 0.833 121.598 120.570 0.325 0.000 2.321 505 I HA 0.319 4.489 4.170 0.001 0.000 0.291 505 I C 0.637 176.893 176.117 0.232 0.000 0.998 505 I CA -0.367 61.068 61.300 0.225 0.000 1.227 505 I CB 1.526 39.636 38.000 0.185 0.000 1.368 505 I HN -0.023 nan 8.210 nan 0.000 0.466 506 A N 7.898 130.750 122.820 0.053 0.000 2.388 506 A HA 0.630 4.950 4.320 0.001 0.000 0.257 506 A C -0.338 177.427 177.584 0.302 0.000 1.095 506 A CA -0.249 51.846 52.037 0.097 0.000 0.791 506 A CB 0.312 19.137 19.000 -0.290 0.000 1.029 506 A HN 0.705 nan 8.150 nan 0.000 0.489 507 L N 1.495 122.913 121.223 0.325 0.000 2.322 507 L HA 0.369 4.709 4.340 0.001 0.000 0.279 507 L C 0.771 177.799 176.870 0.263 0.000 1.036 507 L CA -0.561 54.459 54.840 0.301 0.000 0.807 507 L CB 1.395 43.551 42.059 0.161 0.000 1.226 507 L HN 0.877 nan 8.230 nan 0.000 0.433 508 E N 1.724 122.001 120.200 0.128 0.000 2.415 508 E HA -0.095 4.255 4.350 0.001 0.000 0.263 508 E C -0.939 175.621 176.600 -0.066 0.000 0.995 508 E CA -0.026 56.263 56.400 -0.184 0.000 0.915 508 E CB 0.616 30.284 29.700 -0.054 0.000 0.951 508 E HN 0.428 nan 8.360 nan 0.000 0.449 509 D N 4.681 125.055 120.400 -0.043 0.000 2.456 509 D HA 0.113 4.753 4.640 0.001 0.000 0.287 509 D C 0.512 176.707 176.300 -0.174 0.000 1.186 509 D CA -0.286 53.706 54.000 -0.013 0.000 0.916 509 D CB 0.465 41.345 40.800 0.133 0.000 1.029 509 D HN 0.473 nan 8.370 nan 0.000 0.498 510 K N 0.187 120.300 120.400 -0.478 0.000 2.103 510 K HA -0.090 4.231 4.320 0.001 0.000 0.207 510 K C 1.501 177.698 176.600 -0.673 0.000 1.048 510 K CA 0.928 56.555 56.287 -1.100 0.000 0.930 510 K CB 0.302 32.344 32.500 -0.763 0.000 0.716 510 K HN 0.110 nan 8.250 nan 0.000 0.444 511 S N 1.056 116.573 115.700 -0.305 0.000 2.447 511 S HA -0.026 4.444 4.470 0.001 0.000 0.233 511 S C 1.032 175.580 174.600 -0.086 0.000 1.006 511 S CA 0.749 58.850 58.200 -0.165 0.000 0.957 511 S CB -0.089 63.056 63.200 -0.091 0.000 0.773 511 S HN 0.341 nan 8.310 nan 0.000 0.507 512 N N 0.546 119.220 118.700 -0.043 0.000 2.268 512 N HA 0.184 4.924 4.740 0.001 0.000 0.204 512 N C -0.622 174.975 175.510 0.145 0.000 1.124 512 N CA 0.054 53.121 53.050 0.030 0.000 0.838 512 N CB 0.059 38.550 38.487 0.007 0.000 0.994 512 N HN 0.205 nan 8.380 nan 0.000 0.489 513 F N 1.241 121.145 119.950 -0.078 0.000 2.496 513 F HA 0.246 4.774 4.527 0.001 0.000 0.344 513 F C 1.182 176.948 175.800 -0.056 0.000 1.155 513 F CA -0.817 57.139 58.000 -0.074 0.000 1.302 513 F CB 0.401 39.363 39.000 -0.064 0.000 1.159 513 F HN -0.191 nan 8.300 nan 0.000 0.595 514 I N 3.387 124.030 120.570 0.121 0.000 2.330 514 I HA 0.147 4.318 4.170 0.001 0.000 0.289 514 I C 0.108 176.255 176.117 0.051 0.000 1.001 514 I CA -1.002 60.333 61.300 0.057 0.000 1.193 514 I CB 1.112 39.120 38.000 0.013 0.000 1.345 514 I HN 0.489 nan 8.210 nan 0.000 0.461 515 E N 6.743 126.976 120.200 0.054 0.000 2.502 515 E HA -0.058 4.293 4.350 0.001 0.000 0.261 515 E C 0.644 177.257 176.600 0.022 0.000 0.974 515 E CA 0.417 56.843 56.400 0.044 0.000 0.936 515 E CB 0.574 30.295 29.700 0.035 0.000 0.926 515 E HN 0.833 nan 8.360 nan 0.000 0.459 516 A N 2.486 125.316 122.820 0.017 0.000 2.799 516 A HA -0.272 4.049 4.320 0.001 0.000 0.287 516 A C 0.518 178.098 177.584 -0.006 0.000 1.484 516 A CA 1.744 53.783 52.037 0.003 0.000 0.813 516 A CB -1.631 17.373 19.000 0.006 0.000 1.009 516 A HN 0.830 nan 8.150 nan 0.000 0.545 517 D N -2.204 118.186 120.400 -0.017 0.000 2.757 517 D HA 0.299 4.939 4.640 0.001 0.000 0.142 517 D C 0.102 176.368 176.300 -0.057 0.000 1.491 517 D CA 1.157 55.141 54.000 -0.026 0.000 1.531 517 D CB 0.282 41.075 40.800 -0.012 0.000 1.709 517 D HN 0.506 nan 8.370 nan 0.000 0.246 518 S N -0.032 115.619 115.700 -0.081 0.000 2.546 518 S HA 0.602 5.072 4.470 0.001 0.000 0.274 518 S C -0.441 173.986 174.600 -0.289 0.000 1.121 518 S CA -0.720 57.395 58.200 -0.142 0.000 0.887 518 S CB 2.901 66.049 63.200 -0.087 0.000 1.094 518 S HN 0.133 nan 8.310 nan 0.000 0.474 519 R N 0.025 120.245 120.500 -0.466 0.000 2.517 519 R HA 0.716 5.056 4.340 0.001 0.000 0.250 519 R C -0.592 175.456 176.300 -0.420 0.000 1.213 519 R CA -0.503 54.987 56.100 -1.015 0.000 1.146 519 R CB 0.727 30.395 30.300 -1.053 0.000 1.279 519 R HN 0.606 nan 8.270 nan 0.000 0.597 520 C N 0.689 119.829 119.300 -0.265 0.000 2.782 520 C HA 0.551 5.011 4.460 0.001 0.000 0.328 520 C C -1.681 173.293 174.990 -0.028 0.000 1.145 520 C CA -0.648 58.367 59.018 -0.004 0.000 1.358 520 C CB 0.429 28.201 27.740 0.054 0.000 1.841 520 C HN 0.708 nan 8.230 nan 0.000 0.477 521 Y N 2.723 123.103 120.300 0.134 0.000 2.485 521 Y HA 0.720 5.269 4.550 -0.000 0.000 0.345 521 Y C 0.162 176.154 175.900 0.153 0.000 0.998 521 Y CA -0.495 57.709 58.100 0.173 0.000 1.059 521 Y CB 1.340 39.919 38.460 0.198 0.000 1.234 521 Y HN 0.684 nan 8.280 nan 0.000 0.461 522 R N 2.610 123.266 120.500 0.260 0.000 2.387 522 R HA 0.594 4.935 4.340 0.001 0.000 0.314 522 R C -2.348 173.996 176.300 0.074 0.000 0.958 522 R CA -0.664 55.497 56.100 0.103 0.000 0.846 522 R CB 0.508 30.835 30.300 0.045 0.000 1.147 522 R HN 0.541 nan 8.270 nan 0.000 0.447 523 F N 3.756 123.572 119.950 -0.223 0.000 2.730 523 F HA 0.403 4.930 4.527 -0.000 0.000 0.335 523 F C -1.475 174.240 175.800 -0.141 0.000 1.212 523 F CA -0.934 56.903 58.000 -0.273 0.000 1.016 523 F CB 1.504 40.101 39.000 -0.672 0.000 1.290 523 F HN 0.581 nan 8.300 nan 0.000 0.495 524 D N 5.884 125.805 120.400 -0.797 0.000 2.217 524 D HA 0.589 5.229 4.640 0.001 0.000 0.248 524 D C -0.429 175.393 176.300 -0.797 0.000 1.008 524 D CA 0.069 53.758 54.000 -0.519 0.000 0.914 524 D CB 2.371 43.032 40.800 -0.232 0.000 1.182 524 D HN 0.415 nan 8.370 nan 0.000 0.451 525 I N 0.448 120.773 120.570 -0.409 0.000 2.509 525 I HA 0.274 4.444 4.170 0.001 0.000 0.293 525 I C -0.245 175.810 176.117 -0.104 0.000 1.020 525 I CA -0.498 60.636 61.300 -0.275 0.000 1.088 525 I CB 2.247 40.110 38.000 -0.228 0.000 1.267 525 I HN 0.027 nan 8.210 nan 0.000 0.430 526 T N 6.452 120.977 114.554 -0.048 0.000 2.792 526 T HA 0.642 4.992 4.350 0.001 0.000 0.280 526 T C -0.232 174.477 174.700 0.014 0.000 0.990 526 T CA -0.491 61.595 62.100 -0.024 0.000 0.960 526 T CB 1.133 69.975 68.868 -0.044 0.000 0.939 526 T HN 0.251 nan 8.240 nan 0.000 0.439 527 L N 1.856 123.090 121.223 0.019 0.000 2.335 527 L HA 0.621 4.961 4.340 0.001 0.000 0.268 527 L C 0.772 177.659 176.870 0.028 0.000 1.016 527 L CA -1.470 53.389 54.840 0.031 0.000 0.805 527 L CB 1.041 43.120 42.059 0.034 0.000 1.311 527 L HN 0.406 nan 8.230 nan 0.000 0.456 528 R N -0.186 120.338 120.500 0.040 0.000 2.679 528 R HA 0.371 4.711 4.340 0.001 0.000 0.268 528 R C -0.010 176.446 176.300 0.260 0.000 1.044 528 R CA 0.041 56.201 56.100 0.100 0.000 1.105 528 R CB 0.374 30.728 30.300 0.090 0.000 0.989 528 R HN 0.800 nan 8.270 nan 0.000 0.447 529 G N 1.146 110.093 108.800 0.244 0.000 2.481 529 G HA2 0.440 4.400 3.960 0.001 0.000 0.315 529 G HA3 0.440 4.400 3.960 0.001 0.000 0.315 529 G C -0.825 174.252 174.900 0.294 0.000 1.231 529 G CA -0.861 44.421 45.100 0.304 0.000 0.968 529 G HN 0.408 nan 8.290 nan 0.000 0.482 530 R N 0.389 120.831 120.500 -0.095 0.000 2.459 530 R HA 0.387 4.727 4.340 0.001 0.000 0.281 530 R C 0.146 176.511 176.300 0.108 0.000 1.050 530 R CA -0.522 55.426 56.100 -0.253 0.000 1.055 530 R CB 1.524 31.485 30.300 -0.566 0.000 1.045 530 R HN 0.422 nan 8.270 nan 0.000 0.495 531 R N 0.704 121.263 120.500 0.099 0.000 2.500 531 R HA 0.386 4.726 4.340 0.001 0.000 0.275 531 R C -0.260 176.098 176.300 0.097 0.000 1.051 531 R CA -0.481 55.625 56.100 0.010 0.000 1.088 531 R CB 1.345 31.660 30.300 0.025 0.000 1.063 531 R HN 0.583 nan 8.270 nan 0.000 0.511 532 A N 1.249 124.022 122.820 -0.079 0.000 2.293 532 A HA 0.429 4.749 4.320 0.001 0.000 0.302 532 A C -0.339 177.002 177.584 -0.405 0.000 1.119 532 A CA -0.331 51.469 52.037 -0.395 0.000 0.823 532 A CB 1.052 19.683 19.000 -0.615 0.000 1.097 532 A HN 0.598 nan 8.150 nan 0.000 0.491 533 T N 0.985 115.192 114.554 -0.579 0.000 2.823 533 T HA 0.494 4.844 4.350 0.001 0.000 0.279 533 T C -0.496 173.744 174.700 -0.767 0.000 0.998 533 T CA 0.281 62.117 62.100 -0.440 0.000 0.994 533 T CB 0.493 69.221 68.868 -0.233 0.000 0.960 533 T HN 0.518 nan 8.240 nan 0.000 0.448 534 Y N 0.655 120.742 120.300 -0.355 0.000 2.471 534 Y HA 0.417 4.967 4.550 0.000 0.000 0.249 534 Y C 0.276 175.584 175.900 -0.986 0.000 1.116 534 Y CA -0.409 57.290 58.100 -0.668 0.000 1.240 534 Y CB 0.426 38.398 38.460 -0.812 0.000 1.251 534 Y HN 0.578 nan 8.280 nan 0.000 0.527 535 F N -0.448 119.534 119.950 0.053 0.000 3.142 535 F HA 0.365 4.892 4.527 0.000 0.000 0.166 535 F C 0.363 176.162 175.800 -0.001 0.000 1.598 535 F CA -1.271 56.748 58.000 0.031 0.000 0.920 535 F CB -0.348 38.675 39.000 0.038 0.000 1.949 535 F HN -0.460 nan 8.300 nan 0.000 0.306 536 E N 1.109 121.443 120.200 0.224 0.000 2.413 536 E HA 0.091 4.441 4.350 0.001 0.000 0.263 536 E C -0.927 175.707 176.600 0.057 0.000 1.015 536 E CA 0.160 56.623 56.400 0.104 0.000 0.916 536 E CB 0.073 29.827 29.700 0.090 0.000 0.947 536 E HN 0.264 nan 8.360 nan 0.000 0.440 537 N N 2.181 120.896 118.700 0.024 0.000 2.626 537 N HA 0.140 4.881 4.740 0.001 0.000 0.249 537 N C -1.004 174.519 175.510 0.020 0.000 1.021 537 N CA -0.254 52.800 53.050 0.006 0.000 0.886 537 N CB 0.676 39.149 38.487 -0.024 0.000 1.149 537 N HN 0.271 nan 8.380 nan 0.000 0.517 538 D N 2.634 123.053 120.400 0.032 0.000 2.339 538 D HA -0.030 4.611 4.640 0.001 0.000 0.217 538 D C 1.596 177.919 176.300 0.037 0.000 1.050 538 D CA -0.010 54.010 54.000 0.034 0.000 0.856 538 D CB 0.456 41.279 40.800 0.039 0.000 0.922 538 D HN 0.423 nan 8.370 nan 0.000 0.518 539 L N 0.329 121.576 121.223 0.039 0.000 2.127 539 L HA -0.092 4.248 4.340 0.001 0.000 0.211 539 L C 0.801 177.697 176.870 0.042 0.000 1.089 539 L CA 1.505 56.374 54.840 0.048 0.000 0.757 539 L CB -0.137 41.954 42.059 0.054 0.000 0.899 539 L HN -0.132 nan 8.230 nan 0.000 0.434 540 T N 0.000 114.574 114.554 0.033 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 0.028 0.000 1.349 540 T CB 0.000 68.884 68.868 0.026 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658