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 2buq_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 0.000 175.742 176.117 -0.626 0.000 1.063 303 I CA 0.000 60.977 61.300 -0.539 0.000 1.566 303 I CB 0.000 37.587 38.000 -0.689 0.000 1.214 304 I N 4.470 124.641 120.570 -0.665 0.000 2.330 304 I HA 0.294 4.465 4.170 0.002 0.000 0.289 304 I C -0.739 175.068 176.117 -0.517 0.000 1.001 304 I CA -0.256 60.769 61.300 -0.458 0.000 1.193 304 I CB 0.910 38.714 38.000 -0.327 0.000 1.345 304 I HN 0.427 nan 8.210 nan 0.000 0.461 305 W N 4.817 126.032 121.300 -0.142 0.000 2.316 305 W HA 0.542 5.202 4.660 0.001 0.000 0.321 305 W C 0.954 177.399 176.519 -0.123 0.000 1.203 305 W CA -0.177 57.083 57.345 -0.142 0.000 1.214 305 W CB 1.016 30.406 29.460 -0.116 0.000 1.169 305 W HN 0.529 nan 8.180 nan 0.000 0.561 306 G N 0.595 109.487 108.800 0.152 0.000 2.945 306 G HA2 0.656 4.617 3.960 0.002 0.000 0.156 306 G HA3 0.656 4.617 3.960 0.002 0.000 0.156 306 G C -0.772 174.164 174.900 0.060 0.000 1.375 306 G CA -0.559 44.584 45.100 0.072 0.000 1.039 306 G HN 0.675 nan 8.290 nan 0.000 0.586 307 A N -1.673 121.182 122.820 0.058 0.000 2.271 307 A HA 0.656 4.977 4.320 0.002 0.000 0.288 307 A C -0.871 176.719 177.584 0.010 0.000 1.094 307 A CA -0.515 51.560 52.037 0.063 0.000 0.828 307 A CB 0.161 19.231 19.000 0.116 0.000 1.091 307 A HN 0.452 nan 8.150 nan 0.000 0.493 308 Y N 0.203 120.575 120.300 0.121 0.000 2.480 308 Y HA 0.333 4.884 4.550 0.001 0.000 0.338 308 Y C 1.257 177.246 175.900 0.148 0.000 1.220 308 Y CA 0.949 59.128 58.100 0.132 0.000 1.430 308 Y CB 0.569 39.080 38.460 0.084 0.000 1.311 308 Y HN 0.807 nan 8.280 nan 0.000 0.575 309 A N 3.024 126.033 122.820 0.314 0.000 2.466 309 A HA 0.077 4.398 4.320 0.002 0.000 0.238 309 A C 0.166 177.869 177.584 0.199 0.000 1.074 309 A CA -0.586 51.606 52.037 0.258 0.000 0.774 309 A CB -0.004 19.169 19.000 0.288 0.000 1.015 309 A HN 0.804 nan 8.150 nan 0.000 0.498 310 Q N 0.628 120.519 119.800 0.153 0.000 2.333 310 Q HA 0.033 4.374 4.340 0.002 0.000 0.299 310 Q C 0.405 176.464 176.000 0.098 0.000 1.067 310 Q CA 0.111 55.983 55.803 0.115 0.000 0.943 310 Q CB 0.360 29.158 28.738 0.099 0.000 1.233 310 Q HN 0.681 nan 8.270 nan 0.000 0.401 311 R N 3.508 124.053 120.500 0.075 0.000 2.489 311 R HA -0.018 4.323 4.340 0.002 0.000 0.287 311 R C -0.504 175.853 176.300 0.096 0.000 1.053 311 R CA 0.207 56.351 56.100 0.073 0.000 1.036 311 R CB 0.318 30.622 30.300 0.008 0.000 0.966 311 R HN 0.744 nan 8.270 nan 0.000 0.432 312 N N 2.522 121.297 118.700 0.126 0.000 2.439 312 N HA -0.029 4.712 4.740 0.002 0.000 0.243 312 N C 0.855 176.459 175.510 0.157 0.000 1.088 312 N CA -0.286 52.829 53.050 0.108 0.000 0.940 312 N CB 0.864 39.391 38.487 0.067 0.000 1.180 312 N HN 0.749 nan 8.380 nan 0.000 0.505 313 T N 0.628 115.256 114.554 0.122 0.000 2.929 313 T HA -0.152 4.199 4.350 0.002 0.000 0.271 313 T C 0.978 175.751 174.700 0.121 0.000 1.085 313 T CA 1.113 63.293 62.100 0.133 0.000 1.125 313 T CB -0.173 68.743 68.868 0.080 0.000 0.874 313 T HN 0.573 nan 8.240 nan 0.000 0.494 314 E N 1.076 121.324 120.200 0.079 0.000 2.482 314 E HA -0.011 4.340 4.350 0.002 0.000 0.196 314 E C 1.061 177.674 176.600 0.020 0.000 1.047 314 E CA 0.540 56.969 56.400 0.050 0.000 0.869 314 E CB 0.021 29.742 29.700 0.035 0.000 0.836 314 E HN 0.486 nan 8.360 nan 0.000 0.520 315 D N -0.386 120.012 120.400 -0.003 0.000 2.349 315 D HA 0.054 4.695 4.640 0.002 0.000 0.214 315 D C 0.088 176.196 176.300 -0.320 0.000 1.063 315 D CA 0.404 54.319 54.000 -0.140 0.000 0.847 315 D CB 0.317 41.002 40.800 -0.192 0.000 0.933 315 D HN 0.185 nan 8.370 nan 0.000 0.513 316 H N -0.427 118.654 119.070 0.018 0.000 2.834 316 H HA 0.330 4.888 4.556 0.002 0.000 0.369 316 H C -2.214 173.126 175.328 0.020 0.000 1.174 316 H CA -1.668 54.390 56.048 0.016 0.000 1.165 316 H CB 1.956 31.724 29.762 0.009 0.000 1.820 316 H HN -0.155 nan 8.280 nan 0.000 0.558 317 P HA 0.100 nan 4.420 nan 0.000 0.272 317 P C -2.431 174.933 177.300 0.105 0.000 1.230 317 P CA -1.113 62.048 63.100 0.102 0.000 0.788 317 P CB 0.125 31.878 31.700 0.087 0.000 0.949 318 P HA 0.191 nan 4.420 nan 0.000 0.278 318 P C 0.284 177.640 177.300 0.094 0.000 1.266 318 P CA -0.397 62.758 63.100 0.091 0.000 0.807 318 P CB 0.841 32.599 31.700 0.096 0.000 1.094 319 A N 0.914 123.794 122.820 0.100 0.000 1.897 319 A HA -0.123 4.198 4.320 0.002 0.000 0.215 319 A C 0.897 178.561 177.584 0.135 0.000 1.181 319 A CA 1.070 53.168 52.037 0.102 0.000 0.620 319 A CB -1.208 17.845 19.000 0.088 0.000 0.821 319 A HN 0.633 nan 8.150 nan 0.000 0.443 320 Y N 0.430 120.748 120.300 0.030 0.000 2.425 320 Y HA 0.494 5.045 4.550 0.002 0.000 0.347 320 Y C -0.076 175.850 175.900 0.043 0.000 0.976 320 Y CA -1.019 57.096 58.100 0.024 0.000 1.190 320 Y CB 0.420 38.888 38.460 0.014 0.000 1.136 320 Y HN 0.221 nan 8.280 nan 0.000 0.517 321 A N 9.429 132.019 122.820 -0.384 0.000 2.815 321 A HA 0.388 4.709 4.320 0.002 0.000 0.318 321 A C -2.103 175.273 177.584 -0.347 0.000 1.186 321 A CA -1.386 50.498 52.037 -0.255 0.000 0.754 321 A CB 0.509 19.504 19.000 -0.008 0.000 1.151 321 A HN 0.622 nan 8.150 nan 0.000 0.452 322 P HA -0.196 nan 4.420 nan 0.000 0.217 322 P C 1.531 178.755 177.300 -0.126 0.000 1.148 322 P CA 2.103 64.993 63.100 -0.350 0.000 0.834 322 P CB 0.103 31.639 31.700 -0.273 0.000 0.783 323 G N -1.961 106.804 108.800 -0.058 0.000 2.509 323 G HA2 -0.206 3.755 3.960 0.002 0.000 0.218 323 G HA3 -0.206 3.755 3.960 0.002 0.000 0.218 323 G C 0.205 175.167 174.900 0.103 0.000 1.124 323 G CA 0.115 45.221 45.100 0.009 0.000 0.776 323 G HN 0.284 nan 8.290 nan 0.000 0.547 324 Y N 1.658 121.936 120.300 -0.037 0.000 2.593 324 Y HA 0.451 5.002 4.550 0.002 0.000 0.331 324 Y C 1.284 177.186 175.900 0.004 0.000 0.986 324 Y CA -2.042 56.086 58.100 0.047 0.000 1.262 324 Y CB 0.380 38.879 38.460 0.065 0.000 1.098 324 Y HN -0.015 nan 8.280 nan 0.000 0.506 325 K N 1.231 121.644 120.400 0.021 0.000 2.103 325 K HA -0.159 4.162 4.320 0.002 0.000 0.207 325 K C 1.763 178.235 176.600 -0.214 0.000 1.048 325 K CA 2.079 58.303 56.287 -0.105 0.000 0.930 325 K CB -0.040 32.424 32.500 -0.059 0.000 0.716 325 K HN 0.736 nan 8.250 nan 0.000 0.444 326 T N -0.912 113.428 114.554 -0.357 0.000 3.007 326 T HA -0.110 4.241 4.350 0.002 0.000 0.270 326 T C 1.975 176.440 174.700 -0.393 0.000 1.107 326 T CA 1.319 63.214 62.100 -0.343 0.000 1.118 326 T CB -0.281 68.419 68.868 -0.279 0.000 0.889 326 T HN 0.222 nan 8.240 nan 0.000 0.506 327 S N 0.925 116.291 115.700 -0.558 0.000 2.453 327 S HA -0.018 4.453 4.470 0.002 0.000 0.231 327 S C 1.943 176.480 174.600 -0.105 0.000 1.005 327 S CA 0.557 58.577 58.200 -0.300 0.000 0.949 327 S CB -0.864 62.198 63.200 -0.230 0.000 0.774 327 S HN 0.367 nan 8.310 nan 0.000 0.510 328 V N 1.715 121.571 119.914 -0.098 0.000 2.392 328 V HA -0.079 4.042 4.120 0.002 0.000 0.249 328 V C 2.211 178.370 176.094 0.107 0.000 1.059 328 V CA 1.802 64.149 62.300 0.080 0.000 1.051 328 V CB -0.639 31.216 31.823 0.053 0.000 0.658 328 V HN 0.547 nan 8.190 nan 0.000 0.455 329 L N -1.062 120.173 121.223 0.021 0.000 2.640 329 L HA 0.224 4.565 4.340 0.002 0.000 0.230 329 L C 1.588 178.461 176.870 0.006 0.000 1.123 329 L CA 0.284 55.134 54.840 0.016 0.000 0.900 329 L CB 0.017 42.075 42.059 -0.003 0.000 1.146 329 L HN 0.150 nan 8.230 nan 0.000 0.484 330 R N -0.215 120.283 120.500 -0.003 0.000 2.652 330 R HA 0.184 4.525 4.340 0.002 0.000 0.372 330 R C -0.129 176.180 176.300 0.014 0.000 1.104 330 R CA -0.102 55.993 56.100 -0.008 0.000 1.072 330 R CB 0.801 31.078 30.300 -0.038 0.000 1.367 330 R HN 0.132 nan 8.270 nan 0.000 0.577 331 S N 0.114 115.843 115.700 0.048 0.000 2.502 331 S HA 0.580 5.051 4.470 0.002 0.000 0.304 331 S C -2.565 172.064 174.600 0.049 0.000 1.097 331 S CA -1.687 56.556 58.200 0.072 0.000 1.045 331 S CB 2.130 65.427 63.200 0.161 0.000 1.019 331 S HN -0.127 nan 8.310 nan 0.000 0.481 332 P HA 0.280 nan 4.420 nan 0.000 0.268 332 P C 0.278 177.576 177.300 -0.004 0.000 1.205 332 P CA -0.476 62.631 63.100 0.011 0.000 0.771 332 P CB 0.571 32.278 31.700 0.012 0.000 0.858 333 K N 0.666 121.052 120.400 -0.023 0.000 2.137 333 K HA 0.052 4.373 4.320 0.002 0.000 0.202 333 K C 0.609 177.188 176.600 -0.035 0.000 1.052 333 K CA 0.551 56.808 56.287 -0.051 0.000 0.961 333 K CB 0.018 32.485 32.500 -0.055 0.000 0.741 333 K HN 0.497 nan 8.250 nan 0.000 0.452 334 N N 1.124 119.813 118.700 -0.018 0.000 2.503 334 N HA 0.108 4.849 4.740 0.002 0.000 0.267 334 N C -0.494 175.015 175.510 -0.002 0.000 1.214 334 N CA 0.007 53.051 53.050 -0.010 0.000 0.959 334 N CB 1.160 39.644 38.487 -0.005 0.000 1.142 334 N HN 0.068 nan 8.380 nan 0.000 0.455 335 A N 1.858 124.678 122.820 0.001 0.000 2.425 335 A HA 0.227 4.548 4.320 0.002 0.000 0.242 335 A C 0.617 178.207 177.584 0.011 0.000 1.077 335 A CA -0.294 51.748 52.037 0.009 0.000 0.781 335 A CB 0.058 19.064 19.000 0.011 0.000 1.020 335 A HN 0.632 nan 8.150 nan 0.000 0.494 336 L N 1.334 122.565 121.223 0.013 0.000 2.461 336 L HA 0.158 4.499 4.340 0.002 0.000 0.272 336 L C -0.033 176.847 176.870 0.016 0.000 1.197 336 L CA 0.179 55.027 54.840 0.013 0.000 0.836 336 L CB 0.275 42.339 42.059 0.010 0.000 1.105 336 L HN 0.531 nan 8.230 nan 0.000 0.477 337 I N 1.796 122.376 120.570 0.017 0.000 2.304 337 I HA 0.113 4.284 4.170 0.002 0.000 0.291 337 I C 0.202 176.334 176.117 0.025 0.000 1.018 337 I CA 0.045 61.357 61.300 0.020 0.000 1.260 337 I CB 1.300 39.312 38.000 0.020 0.000 1.390 337 I HN 0.573 nan 8.210 nan 0.000 0.475 338 S N 7.395 123.112 115.700 0.028 0.000 2.545 338 S HA 0.556 5.027 4.470 0.002 0.000 0.275 338 S C -0.119 174.504 174.600 0.038 0.000 1.299 338 S CA -0.507 57.713 58.200 0.033 0.000 1.048 338 S CB 0.770 63.992 63.200 0.036 0.000 0.938 338 S HN 0.511 nan 8.310 nan 0.000 0.496 339 I N -0.443 120.154 120.570 0.045 0.000 2.957 339 I HA 0.914 5.085 4.170 0.002 0.000 0.310 339 I C -0.190 175.963 176.117 0.059 0.000 1.063 339 I CA -1.557 59.772 61.300 0.049 0.000 1.033 339 I CB 1.677 39.707 38.000 0.050 0.000 1.230 339 I HN 0.545 nan 8.210 nan 0.000 0.447 340 A N 2.951 125.806 122.820 0.058 0.000 2.354 340 A HA 0.368 4.689 4.320 0.002 0.000 0.269 340 A C 0.006 177.635 177.584 0.076 0.000 1.109 340 A CA -0.386 51.692 52.037 0.067 0.000 0.800 340 A CB 0.070 19.104 19.000 0.058 0.000 1.045 340 A HN 0.832 nan 8.150 nan 0.000 0.489 341 E N 0.593 120.849 120.200 0.094 0.000 2.383 341 E HA 0.381 4.732 4.350 0.002 0.000 0.264 341 E C 0.487 177.144 176.600 0.095 0.000 1.050 341 E CA 0.278 56.744 56.400 0.110 0.000 0.896 341 E CB 0.829 30.621 29.700 0.153 0.000 0.982 341 E HN 0.803 nan 8.360 nan 0.000 0.424 342 T N -1.499 113.111 114.554 0.094 0.000 2.773 342 T HA 0.301 4.652 4.350 0.002 0.000 0.278 342 T C 1.139 175.889 174.700 0.085 0.000 1.011 342 T CA -0.853 61.293 62.100 0.076 0.000 1.014 342 T CB 0.372 69.274 68.868 0.057 0.000 1.293 342 T HN 0.378 nan 8.240 nan 0.000 0.554 343 L N 0.585 121.847 121.223 0.065 0.000 2.129 343 L HA -0.122 4.219 4.340 0.002 0.000 0.212 343 L C 2.988 179.893 176.870 0.058 0.000 1.087 343 L CA 1.393 56.271 54.840 0.063 0.000 0.757 343 L CB -0.717 41.366 42.059 0.041 0.000 0.896 343 L HN 0.748 nan 8.230 nan 0.000 0.434 344 S N -0.319 115.407 115.700 0.043 0.000 2.383 344 S HA -0.199 4.272 4.470 0.002 0.000 0.229 344 S C 1.759 176.403 174.600 0.072 0.000 1.030 344 S CA 1.469 59.679 58.200 0.017 0.000 1.002 344 S CB -0.114 63.092 63.200 0.009 0.000 0.829 344 S HN 0.437 nan 8.310 nan 0.000 0.467 345 E N 0.488 120.769 120.200 0.134 0.000 2.318 345 E HA 0.008 4.359 4.350 0.002 0.000 0.193 345 E C 1.891 178.631 176.600 0.233 0.000 0.998 345 E CA 0.497 57.021 56.400 0.208 0.000 0.859 345 E CB -0.067 29.741 29.700 0.181 0.000 0.812 345 E HN 0.527 nan 8.360 nan 0.000 0.492 346 V N -1.475 118.576 119.914 0.228 0.000 3.649 346 V HA 0.186 4.307 4.120 0.002 0.000 0.275 346 V C 0.775 177.010 176.094 0.235 0.000 1.281 346 V CA 0.504 62.992 62.300 0.315 0.000 1.143 346 V CB -0.828 31.146 31.823 0.251 0.000 0.892 346 V HN 0.131 nan 8.190 nan 0.000 0.441 347 T N -1.531 113.114 114.554 0.152 0.000 2.948 347 T HA 0.898 5.249 4.350 0.002 0.000 0.285 347 T C -0.288 174.459 174.700 0.078 0.000 1.019 347 T CA -0.025 62.128 62.100 0.088 0.000 1.013 347 T CB 2.036 70.924 68.868 0.033 0.000 1.117 347 T HN 1.364 nan 8.240 nan 0.000 0.533 348 A N 1.301 124.119 122.820 -0.002 0.000 2.608 348 A HA 0.790 5.111 4.320 0.002 0.000 0.292 348 A C -2.932 174.528 177.584 -0.208 0.000 1.066 348 A CA -1.431 50.601 52.037 -0.009 0.000 0.676 348 A CB 0.239 19.300 19.000 0.101 0.000 1.277 348 A HN 0.797 nan 8.150 nan 0.000 0.413 349 P HA 0.394 nan 4.420 nan 0.000 0.274 349 P C -1.129 175.771 177.300 -0.667 0.000 1.256 349 P CA 0.076 62.925 63.100 -0.420 0.000 0.795 349 P CB 0.371 31.787 31.700 -0.473 0.000 1.038 350 H N -0.020 118.797 119.070 -0.422 0.000 2.529 350 H HA 0.392 4.949 4.556 0.002 0.000 0.348 350 H C -0.586 174.462 175.328 -0.467 0.000 1.079 350 H CA -0.186 55.690 56.048 -0.286 0.000 1.198 350 H CB 0.875 30.572 29.762 -0.107 0.000 1.521 350 H HN 0.291 nan 8.280 nan 0.000 0.514 351 F N 1.062 121.143 119.950 0.219 0.000 2.480 351 F HA 0.220 4.748 4.527 0.002 0.000 0.329 351 F C 0.776 176.731 175.800 0.258 0.000 1.091 351 F CA -0.843 57.290 58.000 0.221 0.000 0.972 351 F CB 1.697 40.855 39.000 0.264 0.000 1.150 351 F HN 0.355 nan 8.300 nan 0.000 0.467 352 S N 1.361 117.299 115.700 0.397 0.000 2.480 352 S HA 0.574 5.045 4.470 0.002 0.000 0.286 352 S C 0.744 175.592 174.600 0.413 0.000 1.180 352 S CA -0.366 58.019 58.200 0.308 0.000 1.075 352 S CB 1.588 64.900 63.200 0.188 0.000 0.996 352 S HN 0.854 nan 8.310 nan 0.000 0.487 353 A N 2.454 125.428 122.820 0.257 0.000 1.940 353 A HA -0.128 4.193 4.320 0.002 0.000 0.219 353 A C 1.707 179.465 177.584 0.289 0.000 1.176 353 A CA 1.747 53.890 52.037 0.177 0.000 0.631 353 A CB -0.921 18.098 19.000 0.031 0.000 0.814 353 A HN 0.876 nan 8.150 nan 0.000 0.446 354 D N -0.222 120.306 120.400 0.212 0.000 2.265 354 D HA -0.118 4.523 4.640 0.002 0.000 0.208 354 D C 1.501 177.908 176.300 0.178 0.000 0.977 354 D CA 1.164 55.264 54.000 0.166 0.000 0.871 354 D CB -0.160 40.709 40.800 0.114 0.000 0.925 354 D HN 0.522 nan 8.370 nan 0.000 0.485 355 K N -0.533 120.001 120.400 0.223 0.000 2.404 355 K HA 0.084 4.405 4.320 0.002 0.000 0.194 355 K C 0.138 176.759 176.600 0.034 0.000 1.023 355 K CA -0.210 56.138 56.287 0.101 0.000 1.094 355 K CB 0.332 32.852 32.500 0.034 0.000 0.841 355 K HN 0.079 nan 8.250 nan 0.000 0.523 356 F N 0.947 120.926 119.950 0.048 0.000 2.396 356 F HA 0.236 4.764 4.527 0.002 0.000 0.343 356 F C 1.415 177.235 175.800 0.034 0.000 1.104 356 F CA -0.759 57.263 58.000 0.037 0.000 1.161 356 F CB 0.978 40.003 39.000 0.042 0.000 1.146 356 F HN -0.061 nan 8.300 nan 0.000 0.522 357 G N 2.702 111.595 108.800 0.155 0.000 2.537 357 G HA2 0.286 4.247 3.960 0.002 0.000 0.273 357 G HA3 0.286 4.247 3.960 0.002 0.000 0.273 357 G C -1.699 173.280 174.900 0.132 0.000 1.189 357 G CA -1.137 44.029 45.100 0.110 0.000 0.881 357 G HN 0.455 nan 8.290 nan 0.000 0.535 358 P HA -0.033 nan 4.420 nan 0.000 0.220 358 P C 0.824 178.179 177.300 0.090 0.000 1.148 358 P CA 1.139 64.293 63.100 0.089 0.000 0.803 358 P CB 0.368 32.108 31.700 0.067 0.000 0.782 359 K N -0.656 119.795 120.400 0.086 0.000 2.440 359 K HA 0.078 4.399 4.320 0.002 0.000 0.206 359 K C 0.764 177.421 176.600 0.095 0.000 1.025 359 K CA -0.150 56.189 56.287 0.086 0.000 1.135 359 K CB 0.128 32.670 32.500 0.070 0.000 0.856 359 K HN -0.094 nan 8.250 nan 0.000 0.502 360 D N 1.737 122.206 120.400 0.115 0.000 2.218 360 D HA -0.150 4.491 4.640 0.002 0.000 0.204 360 D C 1.148 177.517 176.300 0.115 0.000 0.976 360 D CA 1.104 55.175 54.000 0.118 0.000 0.853 360 D CB 0.030 40.946 40.800 0.194 0.000 0.939 360 D HN 0.316 nan 8.370 nan 0.000 0.481 361 N N 0.016 118.799 118.700 0.139 0.000 2.251 361 N HA -0.058 4.683 4.740 0.002 0.000 0.217 361 N C -0.707 174.929 175.510 0.209 0.000 1.124 361 N CA -0.002 53.147 53.050 0.165 0.000 0.843 361 N CB 0.404 39.005 38.487 0.190 0.000 1.024 361 N HN -0.120 nan 8.380 nan 0.000 0.501 362 D N 0.738 121.233 120.400 0.158 0.000 2.432 362 D HA 0.214 4.855 4.640 0.002 0.000 0.265 362 D C 0.550 176.938 176.300 0.146 0.000 1.160 362 D CA -0.562 53.536 54.000 0.164 0.000 0.911 362 D CB 0.723 41.597 40.800 0.125 0.000 1.052 362 D HN -0.102 nan 8.370 nan 0.000 0.508 363 L N 3.091 124.429 121.223 0.191 0.000 2.362 363 L HA 0.059 4.400 4.340 0.002 0.000 0.219 363 L C 2.174 179.169 176.870 0.208 0.000 1.134 363 L CA 0.810 55.729 54.840 0.131 0.000 0.807 363 L CB -0.280 41.897 42.059 0.196 0.000 0.927 363 L HN 0.544 nan 8.230 nan 0.000 0.447 364 I N -1.257 119.457 120.570 0.240 0.000 2.286 364 I HA -0.246 3.925 4.170 0.002 0.000 0.245 364 I C 1.831 178.052 176.117 0.174 0.000 1.104 364 I CA 1.352 62.794 61.300 0.236 0.000 1.397 364 I CB -0.069 38.028 38.000 0.161 0.000 1.072 364 I HN 0.211 nan 8.210 nan 0.000 0.417 365 L N 0.509 121.809 121.223 0.127 0.000 2.609 365 L HA 0.057 4.398 4.340 0.002 0.000 0.230 365 L C 1.839 178.760 176.870 0.085 0.000 1.087 365 L CA 0.092 54.990 54.840 0.097 0.000 0.874 365 L CB -0.466 41.639 42.059 0.077 0.000 1.114 365 L HN 0.312 nan 8.230 nan 0.000 0.488 366 N N -0.209 118.543 118.700 0.085 0.000 2.573 366 N HA -0.261 4.480 4.740 0.002 0.000 0.187 366 N C 1.026 176.613 175.510 0.129 0.000 1.107 366 N CA 1.269 54.367 53.050 0.080 0.000 0.918 366 N CB -0.194 38.329 38.487 0.061 0.000 0.966 366 N HN 0.401 nan 8.380 nan 0.000 0.448 367 Y N -0.311 119.959 120.300 -0.049 0.000 2.672 367 Y HA 0.545 5.096 4.550 0.002 0.000 0.252 367 Y C 0.166 176.059 175.900 -0.010 0.000 1.132 367 Y CA -0.795 57.273 58.100 -0.053 0.000 1.228 367 Y CB 0.294 38.682 38.460 -0.120 0.000 1.310 367 Y HN 0.183 nan 8.280 nan 0.000 0.549 368 A N 1.222 124.086 122.820 0.072 0.000 2.450 368 A HA 0.360 4.680 4.320 0.002 0.000 0.255 368 A C 0.589 178.152 177.584 -0.034 0.000 1.096 368 A CA -0.109 51.958 52.037 0.049 0.000 0.778 368 A CB 0.511 19.553 19.000 0.070 0.000 1.031 368 A HN 0.315 nan 8.150 nan 0.000 0.494 369 K N 1.152 121.525 120.400 -0.046 0.000 2.313 369 K HA 0.092 4.413 4.320 0.002 0.000 0.215 369 K C 0.272 176.855 176.600 -0.028 0.000 1.109 369 K CA 0.835 57.081 56.287 -0.068 0.000 0.895 369 K CB -0.152 32.287 32.500 -0.101 0.000 1.234 369 K HN 0.694 nan 8.250 nan 0.000 0.463 370 D N 0.241 120.635 120.400 -0.011 0.000 2.366 370 D HA 0.162 4.803 4.640 0.002 0.000 0.205 370 D C 0.958 177.264 176.300 0.011 0.000 1.022 370 D CA 0.508 54.508 54.000 -0.000 0.000 0.868 370 D CB 1.148 41.950 40.800 0.003 0.000 0.953 370 D HN 0.290 nan 8.370 nan 0.000 0.514 371 G N -0.257 108.556 108.800 0.022 0.000 2.490 371 G HA2 0.455 4.416 3.960 0.002 0.000 0.308 371 G HA3 0.455 4.416 3.960 0.002 0.000 0.308 371 G C -1.566 173.362 174.900 0.046 0.000 1.286 371 G CA -0.851 44.266 45.100 0.028 0.000 0.825 371 G HN 0.002 nan 8.290 nan 0.000 0.479 372 L N 1.924 123.175 121.223 0.047 0.000 2.399 372 L HA 0.438 4.779 4.340 0.002 0.000 0.266 372 L C -1.606 175.310 176.870 0.077 0.000 1.114 372 L CA -1.666 53.213 54.840 0.065 0.000 0.804 372 L CB 1.513 43.601 42.059 0.049 0.000 1.146 372 L HN 0.324 nan 8.230 nan 0.000 0.451 373 P HA 0.174 nan 4.420 nan 0.000 0.272 373 P C -0.716 176.599 177.300 0.024 0.000 1.230 373 P CA -0.112 63.056 63.100 0.114 0.000 0.788 373 P CB 0.852 32.693 31.700 0.236 0.000 0.949 374 I N 0.662 121.222 120.570 -0.016 0.000 2.396 374 I HA 0.601 4.771 4.170 0.002 0.000 0.292 374 I C 1.077 177.128 176.117 -0.110 0.000 0.999 374 I CA 0.615 61.887 61.300 -0.047 0.000 1.310 374 I CB 0.931 38.910 38.000 -0.035 0.000 1.404 374 I HN 0.662 nan 8.210 nan 0.000 0.496 375 G N 4.655 113.394 108.800 -0.102 0.000 2.357 375 G HA2 -0.004 3.957 3.960 0.002 0.000 0.289 375 G HA3 -0.004 3.957 3.960 0.002 0.000 0.289 375 G C -1.445 173.382 174.900 -0.122 0.000 1.302 375 G CA -0.955 44.061 45.100 -0.139 0.000 0.936 375 G HN 0.529 nan 8.290 nan 0.000 0.513 376 E N 0.727 120.839 120.200 -0.147 0.000 2.180 376 E HA 0.343 4.694 4.350 0.002 0.000 0.283 376 E C 0.278 176.807 176.600 -0.119 0.000 1.061 376 E CA -0.285 56.036 56.400 -0.132 0.000 0.861 376 E CB 0.890 30.497 29.700 -0.155 0.000 1.056 376 E HN 0.363 nan 8.360 nan 0.000 0.407 377 R N 2.144 122.589 120.500 -0.091 0.000 2.351 377 R HA 0.132 4.473 4.340 0.002 0.000 0.318 377 R C -0.205 176.046 176.300 -0.080 0.000 1.055 377 R CA -0.163 55.899 56.100 -0.063 0.000 0.968 377 R CB 0.149 30.417 30.300 -0.052 0.000 0.974 377 R HN 0.306 nan 8.270 nan 0.000 0.439 378 V N 1.119 121.007 119.914 -0.042 0.000 2.841 378 V HA 0.591 4.712 4.120 0.002 0.000 0.310 378 V C -0.194 175.889 176.094 -0.019 0.000 1.090 378 V CA -1.117 61.170 62.300 -0.021 0.000 0.930 378 V CB 2.104 33.971 31.823 0.074 0.000 1.014 378 V HN 0.535 nan 8.190 nan 0.000 0.425 379 I N 3.116 123.658 120.570 -0.047 0.000 2.392 379 I HA 0.639 4.810 4.170 0.002 0.000 0.295 379 I C -0.623 175.415 176.117 -0.131 0.000 0.985 379 I CA -0.902 60.326 61.300 -0.120 0.000 1.221 379 I CB 2.050 39.964 38.000 -0.144 0.000 1.366 379 I HN 0.476 nan 8.210 nan 0.000 0.467 380 V N 5.801 125.501 119.914 -0.357 0.000 2.540 380 V HA 0.489 4.610 4.120 0.002 0.000 0.302 380 V C -0.650 175.261 176.094 -0.305 0.000 1.035 380 V CA -0.531 61.583 62.300 -0.309 0.000 0.873 380 V CB 1.569 33.059 31.823 -0.554 0.000 0.992 380 V HN 0.922 nan 8.190 nan 0.000 0.428 381 H N 1.878 120.682 119.070 -0.442 0.000 3.008 381 H HA 0.971 5.528 4.556 0.002 0.000 0.354 381 H C -0.249 174.565 175.328 -0.856 0.000 1.252 381 H CA -0.451 55.097 56.048 -0.833 0.000 1.117 381 H CB 2.525 31.973 29.762 -0.523 0.000 1.857 381 H HN 0.977 nan 8.280 nan 0.000 0.547 382 G N -0.190 107.750 108.800 -1.433 0.000 2.325 382 G HA2 0.293 4.254 3.960 0.002 0.000 0.295 382 G HA3 0.293 4.254 3.960 0.002 0.000 0.295 382 G C -2.410 172.021 174.900 -0.783 0.000 1.274 382 G CA -1.066 43.515 45.100 -0.866 0.000 0.857 382 G HN 0.505 nan 8.290 nan 0.000 0.499 383 Y N -1.090 119.162 120.300 -0.080 0.000 2.446 383 Y HA 0.630 5.181 4.550 0.002 0.000 0.345 383 Y C 0.147 176.075 175.900 0.045 0.000 0.984 383 Y CA -0.848 57.283 58.100 0.052 0.000 1.058 383 Y CB 2.700 41.175 38.460 0.024 0.000 1.220 383 Y HN 0.343 nan 8.280 nan 0.000 0.455 384 V N 4.953 125.000 119.914 0.222 0.000 2.417 384 V HA 0.632 4.753 4.120 0.002 0.000 0.291 384 V C -0.331 175.830 176.094 0.112 0.000 1.024 384 V CA -0.893 61.466 62.300 0.099 0.000 0.861 384 V CB 1.133 32.992 31.823 0.060 0.000 0.985 384 V HN 0.753 nan 8.190 nan 0.000 0.436 385 R N 2.370 122.906 120.500 0.060 0.000 2.855 385 R HA 0.672 5.013 4.340 0.002 0.000 0.266 385 R C -1.432 174.886 176.300 0.030 0.000 1.034 385 R CA -0.916 55.216 56.100 0.054 0.000 0.944 385 R CB 1.611 31.930 30.300 0.032 0.000 1.219 385 R HN 0.734 nan 8.270 nan 0.000 0.474 386 D N -0.970 119.452 120.400 0.038 0.000 2.437 386 D HA -0.009 4.632 4.640 0.002 0.000 0.259 386 D C 0.947 177.206 176.300 -0.068 0.000 1.118 386 D CA -0.708 53.303 54.000 0.017 0.000 1.017 386 D CB 0.564 41.412 40.800 0.079 0.000 1.120 386 D HN 0.588 nan 8.370 nan 0.000 0.541 387 Q N -0.625 119.048 119.800 -0.212 0.000 2.291 387 Q HA -0.132 4.209 4.340 0.002 0.000 0.206 387 Q C 0.667 176.367 176.000 -0.501 0.000 0.976 387 Q CA 1.196 56.762 55.803 -0.394 0.000 0.875 387 Q CB -0.525 27.898 28.738 -0.525 0.000 0.927 387 Q HN 0.555 nan 8.270 nan 0.000 0.450 388 F N 0.296 120.282 119.950 0.060 0.000 2.692 388 F HA 0.378 4.906 4.527 0.002 0.000 0.303 388 F C 1.399 177.228 175.800 0.049 0.000 1.114 388 F CA 0.220 58.257 58.000 0.061 0.000 1.361 388 F CB 0.753 39.804 39.000 0.085 0.000 1.063 388 F HN 0.274 nan 8.300 nan 0.000 0.550 389 G N 0.960 109.822 108.800 0.103 0.000 2.159 389 G HA2 -0.305 3.656 3.960 0.002 0.000 0.256 389 G HA3 -0.305 3.656 3.960 0.002 0.000 0.256 389 G C 0.340 175.290 174.900 0.083 0.000 0.977 389 G CA -0.473 44.669 45.100 0.071 0.000 0.652 389 G HN 0.352 nan 8.290 nan 0.000 0.531 390 R N 1.311 121.884 120.500 0.122 0.000 2.441 390 R HA 0.470 4.811 4.340 0.002 0.000 0.284 390 R C -2.126 174.225 176.300 0.086 0.000 1.070 390 R CA -1.525 54.641 56.100 0.109 0.000 1.047 390 R CB 0.774 31.156 30.300 0.136 0.000 1.016 390 R HN 0.156 nan 8.270 nan 0.000 0.477 391 P HA 0.000 nan 4.420 nan 0.000 0.271 391 P C -0.598 176.759 177.300 0.095 0.000 1.218 391 P CA -0.112 63.050 63.100 0.103 0.000 0.780 391 P CB 0.752 32.522 31.700 0.117 0.000 0.901 392 V N 4.429 124.404 119.914 0.103 0.000 2.318 392 V HA 0.176 4.297 4.120 0.002 0.000 0.271 392 V C 0.708 176.861 176.094 0.099 0.000 1.030 392 V CA -0.318 62.035 62.300 0.088 0.000 0.844 392 V CB 0.292 32.162 31.823 0.078 0.000 1.015 392 V HN 0.440 nan 8.190 nan 0.000 0.460 393 K N 4.386 124.843 120.400 0.094 0.000 2.172 393 K HA 0.411 4.732 4.320 0.002 0.000 0.276 393 K C 0.394 177.056 176.600 0.104 0.000 1.013 393 K CA -0.566 55.781 56.287 0.100 0.000 0.913 393 K CB 0.484 33.040 32.500 0.093 0.000 1.055 393 K HN 0.621 nan 8.250 nan 0.000 0.461 394 N N -0.093 118.665 118.700 0.096 0.000 2.735 394 N HA -0.201 4.540 4.740 0.002 0.000 0.248 394 N C -0.890 174.698 175.510 0.129 0.000 1.083 394 N CA 0.995 54.106 53.050 0.102 0.000 0.703 394 N CB -1.186 37.377 38.487 0.127 0.000 1.005 394 N HN 0.743 nan 8.380 nan 0.000 0.550 395 A N 0.110 122.992 122.820 0.103 0.000 2.316 395 A HA 0.576 4.897 4.320 0.002 0.000 0.284 395 A C 0.461 178.103 177.584 0.096 0.000 1.115 395 A CA -0.551 51.552 52.037 0.111 0.000 0.812 395 A CB 0.781 19.826 19.000 0.075 0.000 1.064 395 A HN 0.304 nan 8.150 nan 0.000 0.489 396 L N 3.204 124.501 121.223 0.122 0.000 2.281 396 L HA 0.546 4.887 4.340 0.002 0.000 0.285 396 L C -0.688 176.192 176.870 0.017 0.000 1.074 396 L CA 0.228 55.102 54.840 0.057 0.000 0.817 396 L CB 0.966 42.967 42.059 -0.095 0.000 1.168 396 L HN 0.342 nan 8.230 nan 0.000 0.434 397 V N 5.383 125.300 119.914 0.005 0.000 2.409 397 V HA 0.495 4.616 4.120 0.002 0.000 0.291 397 V C -0.238 175.853 176.094 -0.005 0.000 1.020 397 V CA -0.640 61.646 62.300 -0.022 0.000 0.848 397 V CB 1.345 33.084 31.823 -0.140 0.000 0.990 397 V HN 0.786 nan 8.190 nan 0.000 0.430 398 E N 3.089 123.314 120.200 0.042 0.000 2.212 398 E HA 0.748 5.099 4.350 0.002 0.000 0.268 398 E C -0.963 175.725 176.600 0.147 0.000 0.902 398 E CA -0.677 55.761 56.400 0.063 0.000 0.779 398 E CB 2.795 32.532 29.700 0.063 0.000 1.172 398 E HN 0.610 nan 8.360 nan 0.000 0.409 399 V N -0.519 119.444 119.914 0.082 0.000 3.040 399 V HA 0.877 4.998 4.120 0.002 0.000 0.312 399 V C -1.576 174.671 176.094 0.255 0.000 1.115 399 V CA -0.887 61.452 62.300 0.065 0.000 0.998 399 V CB 1.173 32.815 31.823 -0.301 0.000 1.042 399 V HN 0.901 nan 8.190 nan 0.000 0.433 400 W N 2.170 123.448 121.300 -0.038 0.000 3.146 400 W HA 0.854 5.516 4.660 0.002 0.000 0.319 400 W C -1.235 175.327 176.519 0.072 0.000 1.258 400 W CA -0.272 57.061 57.345 -0.020 0.000 1.189 400 W CB 1.012 30.438 29.460 -0.057 0.000 1.412 400 W HN 1.115 nan 8.180 nan 0.000 0.567 401 Q N 1.472 121.387 119.800 0.193 0.000 2.804 401 Q HA 0.732 5.073 4.340 0.002 0.000 0.302 401 Q C -1.387 174.518 176.000 -0.159 0.000 0.885 401 Q CA -1.128 54.672 55.803 -0.006 0.000 0.759 401 Q CB 1.302 29.988 28.738 -0.086 0.000 1.465 401 Q HN 1.041 nan 8.270 nan 0.000 0.432 402 A N 0.704 123.090 122.820 -0.724 0.000 2.259 402 A HA 0.464 4.785 4.320 0.002 0.000 0.278 402 A C -0.066 177.339 177.584 -0.298 0.000 1.107 402 A CA -0.053 51.450 52.037 -0.890 0.000 0.828 402 A CB -0.037 18.289 19.000 -1.123 0.000 1.111 402 A HN 0.853 nan 8.150 nan 0.000 0.498 403 N N -0.840 117.728 118.700 -0.221 0.000 2.443 403 N HA 0.413 5.154 4.740 0.002 0.000 0.294 403 N C 0.995 176.297 175.510 -0.348 0.000 1.289 403 N CA -0.093 52.729 53.050 -0.380 0.000 0.966 403 N CB 0.747 39.120 38.487 -0.190 0.000 1.122 403 N HN 0.498 nan 8.380 nan 0.000 0.569 404 A N -0.193 122.406 122.820 -0.367 0.000 2.070 404 A HA -0.084 4.237 4.320 0.002 0.000 0.220 404 A C 1.918 179.442 177.584 -0.100 0.000 1.159 404 A CA 1.214 53.110 52.037 -0.235 0.000 0.656 404 A CB -0.776 18.091 19.000 -0.220 0.000 0.800 404 A HN 0.644 nan 8.150 nan 0.000 0.453 405 S N -1.655 114.017 115.700 -0.046 0.000 2.558 405 S HA 0.348 4.819 4.470 0.002 0.000 0.217 405 S C 1.373 176.097 174.600 0.205 0.000 0.975 405 S CA 0.714 58.951 58.200 0.062 0.000 0.912 405 S CB 0.084 63.309 63.200 0.042 0.000 0.776 405 S HN 1.620 nan 8.310 nan 0.000 0.526 406 G N 1.838 110.706 108.800 0.115 0.000 2.137 406 G HA2 -0.254 3.707 3.960 0.002 0.000 0.237 406 G HA3 -0.254 3.707 3.960 0.002 0.000 0.237 406 G C -0.032 175.059 174.900 0.318 0.000 1.002 406 G CA -0.089 45.136 45.100 0.208 0.000 0.702 406 G HN 0.448 nan 8.290 nan 0.000 0.515 407 R N -0.212 120.386 120.500 0.163 0.000 2.393 407 R HA 0.687 5.028 4.340 0.002 0.000 0.310 407 R C -0.514 175.797 176.300 0.019 0.000 0.968 407 R CA -0.933 55.301 56.100 0.224 0.000 0.867 407 R CB 0.341 30.753 30.300 0.187 0.000 1.124 407 R HN 0.148 nan 8.270 nan 0.000 0.450 408 Y N 2.290 122.647 120.300 0.094 0.000 2.310 408 Y HA 0.354 4.905 4.550 0.001 0.000 0.326 408 Y C 0.758 176.713 175.900 0.091 0.000 1.151 408 Y CA -0.347 57.778 58.100 0.042 0.000 1.195 408 Y CB 1.265 39.686 38.460 -0.065 0.000 1.210 408 Y HN 0.380 nan 8.280 nan 0.000 0.483 409 R N 4.213 124.852 120.500 0.232 0.000 2.593 409 R HA 0.152 4.493 4.340 0.002 0.000 0.282 409 R C -1.366 175.026 176.300 0.154 0.000 1.300 409 R CA 0.059 56.236 56.100 0.130 0.000 1.221 409 R CB -0.427 29.876 30.300 0.004 0.000 1.157 409 R HN 0.729 nan 8.270 nan 0.000 0.555 410 H N 3.489 122.600 119.070 0.068 0.000 3.029 410 H HA 0.215 4.772 4.556 0.002 0.000 0.358 410 H C -2.209 173.133 175.328 0.024 0.000 1.129 410 H CA -1.721 54.336 56.048 0.014 0.000 1.230 410 H CB 2.600 32.349 29.762 -0.022 0.000 1.827 410 H HN 0.272 nan 8.280 nan 0.000 0.530 411 P HA -0.073 nan 4.420 nan 0.000 0.216 411 P C 0.387 177.786 177.300 0.164 0.000 1.150 411 P CA 1.317 64.419 63.100 0.004 0.000 0.843 411 P CB 0.259 31.892 31.700 -0.112 0.000 0.787 412 N N -0.875 118.055 118.700 0.384 0.000 2.434 412 N HA -0.024 4.717 4.740 0.002 0.000 0.196 412 N C -0.008 175.607 175.510 0.176 0.000 1.183 412 N CA -0.125 53.062 53.050 0.229 0.000 0.849 412 N CB -0.176 38.414 38.487 0.170 0.000 0.992 412 N HN 0.111 nan 8.380 nan 0.000 0.460 413 D N 0.792 121.320 120.400 0.214 0.000 2.392 413 D HA 0.115 4.756 4.640 0.002 0.000 0.228 413 D C 0.118 176.558 176.300 0.234 0.000 1.074 413 D CA -0.301 53.847 54.000 0.247 0.000 0.838 413 D CB 0.828 41.812 40.800 0.307 0.000 1.067 413 D HN -0.093 nan 8.370 nan 0.000 0.511 414 Q N 2.851 122.785 119.800 0.222 0.000 2.188 414 Q HA 0.025 4.365 4.340 0.002 0.000 0.212 414 Q C -0.286 175.842 176.000 0.212 0.000 0.846 414 Q CA -0.527 55.382 55.803 0.175 0.000 0.989 414 Q CB -0.044 28.768 28.738 0.123 0.000 1.114 414 Q HN 0.554 nan 8.270 nan 0.000 0.488 415 Y N 1.105 121.484 120.300 0.132 0.000 2.578 415 Y HA -0.083 4.468 4.550 0.002 0.000 0.339 415 Y C 1.346 177.296 175.900 0.083 0.000 1.231 415 Y CA -0.183 57.968 58.100 0.085 0.000 1.461 415 Y CB 0.502 39.037 38.460 0.125 0.000 1.323 415 Y HN 0.136 nan 8.280 nan 0.000 0.590 416 I N 3.392 123.696 120.570 -0.443 0.000 3.001 416 I HA 0.049 4.220 4.170 0.002 0.000 0.268 416 I C 1.045 176.801 176.117 -0.602 0.000 1.267 416 I CA 0.609 61.654 61.300 -0.425 0.000 1.472 416 I CB -0.686 37.174 38.000 -0.233 0.000 1.089 416 I HN 0.818 nan 8.210 nan 0.000 0.468 417 G N 1.375 109.440 108.800 -1.225 0.000 2.353 417 G HA2 0.318 4.279 3.960 0.002 0.000 0.239 417 G HA3 0.318 4.279 3.960 0.002 0.000 0.239 417 G C 0.120 174.896 174.900 -0.207 0.000 1.295 417 G CA 0.117 44.884 45.100 -0.555 0.000 0.884 417 G HN 0.477 nan 8.290 nan 0.000 0.537 418 A N 3.783 126.542 122.820 -0.101 0.000 2.498 418 A HA 0.461 4.782 4.320 0.002 0.000 0.239 418 A C 0.841 178.428 177.584 0.005 0.000 1.068 418 A CA -0.162 51.852 52.037 -0.039 0.000 0.766 418 A CB 0.215 19.200 19.000 -0.025 0.000 1.003 418 A HN 0.624 nan 8.150 nan 0.000 0.497 419 M N 1.590 121.207 119.600 0.029 0.000 2.241 419 M HA 0.147 4.628 4.480 0.002 0.000 0.335 419 M C -0.243 176.098 176.300 0.068 0.000 1.122 419 M CA 0.044 55.383 55.300 0.064 0.000 1.164 419 M CB 0.797 33.442 32.600 0.075 0.000 1.459 419 M HN 0.764 nan 8.290 nan 0.000 0.461 420 D N 3.902 124.366 120.400 0.106 0.000 2.440 420 D HA 0.328 4.969 4.640 0.002 0.000 0.239 420 D C -1.816 174.587 176.300 0.172 0.000 1.084 420 D CA -1.722 52.349 54.000 0.118 0.000 0.843 420 D CB 1.769 42.643 40.800 0.123 0.000 1.097 420 D HN 0.228 nan 8.370 nan 0.000 0.531 421 P HA -0.056 nan 4.420 nan 0.000 0.228 421 P C 0.064 177.482 177.300 0.197 0.000 1.151 421 P CA 0.712 63.903 63.100 0.153 0.000 0.770 421 P CB 0.333 32.086 31.700 0.088 0.000 0.786 422 N N -1.788 117.038 118.700 0.210 0.000 2.214 422 N HA 0.176 4.917 4.740 0.002 0.000 0.214 422 N C -0.591 175.139 175.510 0.367 0.000 1.132 422 N CA -0.309 52.880 53.050 0.231 0.000 0.856 422 N CB 0.040 38.618 38.487 0.152 0.000 1.020 422 N HN 0.088 nan 8.380 nan 0.000 0.509 423 F N -0.756 119.320 119.950 0.210 0.000 2.529 423 F HA 0.567 5.095 4.527 0.002 0.000 0.320 423 F C 0.990 176.758 175.800 -0.053 0.000 1.118 423 F CA -0.821 57.248 58.000 0.114 0.000 0.915 423 F CB 1.574 40.594 39.000 0.033 0.000 1.161 423 F HN -0.097 nan 8.300 nan 0.000 0.445 424 G N 1.540 109.753 108.800 -0.979 0.000 2.662 424 G HA2 0.365 4.326 3.960 0.002 0.000 0.207 424 G HA3 0.365 4.326 3.960 0.002 0.000 0.207 424 G C 0.982 175.359 174.900 -0.873 0.000 1.154 424 G CA 0.271 44.671 45.100 -1.166 0.000 0.837 424 G HN 1.646 nan 8.290 nan 0.000 0.580 425 G N -1.392 106.699 108.800 -1.181 0.000 2.144 425 G HA2 -0.117 3.844 3.960 0.002 0.000 0.218 425 G HA3 -0.117 3.844 3.960 0.002 0.000 0.218 425 G C 0.280 175.073 174.900 -0.179 0.000 0.988 425 G CA 0.469 45.236 45.100 -0.554 0.000 0.659 425 G HN 1.603 nan 8.290 nan 0.000 0.522 426 C N -0.919 118.248 119.300 -0.222 0.000 2.898 426 C HA 1.075 5.536 4.460 0.002 0.000 0.304 426 C C 0.600 175.535 174.990 -0.091 0.000 1.237 426 C CA -0.039 58.935 59.018 -0.073 0.000 1.529 426 C CB 1.663 29.367 27.740 -0.060 0.000 2.021 426 C HN 1.821 nan 8.230 nan 0.000 0.474 427 G N 1.452 110.212 108.800 -0.066 0.000 2.649 427 G HA2 0.934 4.895 3.960 0.002 0.000 0.290 427 G HA3 0.934 4.895 3.960 0.002 0.000 0.290 427 G C -1.651 173.215 174.900 -0.058 0.000 1.426 427 G CA -0.868 44.193 45.100 -0.066 0.000 0.794 427 G HN 1.341 nan 8.290 nan 0.000 0.483 428 R N -1.427 119.077 120.500 0.006 0.000 2.712 428 R HA 0.805 5.146 4.340 0.002 0.000 0.272 428 R C -0.846 175.557 176.300 0.172 0.000 1.032 428 R CA -0.993 55.150 56.100 0.071 0.000 0.874 428 R CB 1.708 32.067 30.300 0.099 0.000 1.256 428 R HN 1.149 nan 8.270 nan 0.000 0.468 429 M N 0.325 120.022 119.600 0.162 0.000 2.895 429 M HA 0.418 4.899 4.480 0.002 0.000 0.271 429 M C -2.042 174.198 176.300 -0.100 0.000 1.174 429 M CA -1.033 54.280 55.300 0.020 0.000 0.816 429 M CB 1.764 34.394 32.600 0.049 0.000 1.647 429 M HN 0.574 nan 8.290 nan 0.000 0.506 430 L N 1.883 122.942 121.223 -0.275 0.000 2.329 430 L HA 0.596 4.937 4.340 0.002 0.000 0.279 430 L C 0.511 177.349 176.870 -0.053 0.000 1.014 430 L CA -0.799 53.933 54.840 -0.179 0.000 0.814 430 L CB 2.255 44.135 42.059 -0.298 0.000 1.257 430 L HN 0.950 nan 8.230 nan 0.000 0.424 431 T N -2.143 112.420 114.554 0.016 0.000 2.898 431 T HA 0.199 4.550 4.350 0.002 0.000 0.301 431 T C -0.134 174.609 174.700 0.071 0.000 1.049 431 T CA -0.945 61.196 62.100 0.067 0.000 1.095 431 T CB 1.031 69.956 68.868 0.094 0.000 0.976 431 T HN 0.620 nan 8.240 nan 0.000 0.539 432 D N 0.386 120.851 120.400 0.109 0.000 2.469 432 D HA 0.147 4.788 4.640 0.002 0.000 0.278 432 D C 0.653 177.023 176.300 0.117 0.000 1.231 432 D CA -0.763 53.302 54.000 0.108 0.000 1.075 432 D CB 0.020 40.900 40.800 0.134 0.000 1.121 432 D HN 0.466 nan 8.370 nan 0.000 0.571 433 D N -1.151 119.312 120.400 0.105 0.000 2.350 433 D HA -0.084 4.557 4.640 0.002 0.000 0.216 433 D C 0.565 176.938 176.300 0.122 0.000 0.968 433 D CA 0.600 54.660 54.000 0.101 0.000 0.894 433 D CB -0.084 40.764 40.800 0.080 0.000 0.909 433 D HN 0.313 nan 8.370 nan 0.000 0.520 434 N N -0.174 118.623 118.700 0.161 0.000 2.280 434 N HA 0.071 4.812 4.740 0.002 0.000 0.192 434 N C 1.297 176.988 175.510 0.301 0.000 1.109 434 N CA 0.491 53.666 53.050 0.208 0.000 0.855 434 N CB 1.244 39.876 38.487 0.242 0.000 0.974 434 N HN 0.176 nan 8.380 nan 0.000 0.482 435 G N 0.723 109.669 108.800 0.245 0.000 2.148 435 G HA2 -0.322 3.639 3.960 0.002 0.000 0.254 435 G HA3 -0.322 3.639 3.960 0.002 0.000 0.254 435 G C -0.141 174.914 174.900 0.260 0.000 0.981 435 G CA 0.118 45.367 45.100 0.250 0.000 0.670 435 G HN 0.460 nan 8.290 nan 0.000 0.528 436 Y N 1.235 121.548 120.300 0.022 0.000 2.309 436 Y HA 0.567 5.118 4.550 0.001 0.000 0.327 436 Y C 0.373 176.228 175.900 -0.075 0.000 1.172 436 Y CA -0.812 57.113 58.100 -0.290 0.000 1.280 436 Y CB 0.418 38.673 38.460 -0.342 0.000 1.234 436 Y HN 0.524 nan 8.280 nan 0.000 0.512 437 Y N 3.217 123.012 120.300 -0.841 0.000 2.581 437 Y HA 0.750 5.301 4.550 0.001 0.000 0.345 437 Y C -2.058 173.417 175.900 -0.709 0.000 1.036 437 Y CA -1.634 56.149 58.100 -0.528 0.000 1.042 437 Y CB 1.309 39.634 38.460 -0.224 0.000 1.289 437 Y HN 0.531 nan 8.280 nan 0.000 0.471 438 V N 4.859 124.610 119.914 -0.271 0.000 2.817 438 V HA 0.763 4.884 4.120 0.002 0.000 0.303 438 V C -1.871 174.350 176.094 0.211 0.000 1.151 438 V CA -0.884 61.298 62.300 -0.196 0.000 0.929 438 V CB 1.614 33.323 31.823 -0.189 0.000 1.030 438 V HN 1.002 nan 8.190 nan 0.000 0.427 439 F N 4.296 124.292 119.950 0.076 0.000 2.664 439 F HA 0.880 5.408 4.527 0.002 0.000 0.317 439 F C -0.834 175.032 175.800 0.110 0.000 1.108 439 F CA -1.137 56.932 58.000 0.115 0.000 0.957 439 F CB 1.676 40.776 39.000 0.167 0.000 1.365 439 F HN 0.667 nan 8.300 nan 0.000 0.475 440 R N 1.017 121.690 120.500 0.288 0.000 2.750 440 R HA 0.777 5.118 4.340 0.002 0.000 0.281 440 R C -1.527 174.949 176.300 0.293 0.000 0.972 440 R CA -0.192 55.990 56.100 0.137 0.000 0.912 440 R CB 2.262 32.626 30.300 0.108 0.000 1.187 440 R HN 1.110 nan 8.270 nan 0.000 0.464 441 T N 2.269 116.955 114.554 0.220 0.000 2.653 441 T HA 0.418 4.769 4.350 0.002 0.000 0.306 441 T C -1.625 173.173 174.700 0.164 0.000 1.426 441 T CA -0.643 61.644 62.100 0.312 0.000 1.008 441 T CB 0.955 70.099 68.868 0.459 0.000 1.692 441 T HN 0.355 nan 8.240 nan 0.000 0.483 442 I N 2.773 123.408 120.570 0.109 0.000 2.359 442 I HA 0.400 4.571 4.170 0.002 0.000 0.294 442 I C 0.490 176.489 176.117 -0.196 0.000 0.987 442 I CA -0.696 60.516 61.300 -0.146 0.000 1.225 442 I CB 1.392 39.108 38.000 -0.474 0.000 1.366 442 I HN 0.679 nan 8.210 nan 0.000 0.466 443 K N 8.547 128.806 120.400 -0.236 0.000 2.447 443 K HA 0.151 4.472 4.320 0.002 0.000 0.281 443 K C -2.235 174.158 176.600 -0.345 0.000 1.031 443 K CA -0.919 55.146 56.287 -0.370 0.000 1.019 443 K CB 0.506 32.694 32.500 -0.521 0.000 0.918 443 K HN 0.306 nan 8.250 nan 0.000 0.476 444 P HA 0.100 nan 4.420 nan 0.000 0.274 444 P C -0.308 176.872 177.300 -0.200 0.000 1.231 444 P CA -0.389 62.550 63.100 -0.267 0.000 0.790 444 P CB 1.120 32.655 31.700 -0.275 0.000 0.951 445 G N 2.197 110.921 108.800 -0.127 0.000 2.504 445 G HA2 0.468 4.429 3.960 0.002 0.000 0.288 445 G HA3 0.468 4.429 3.960 0.002 0.000 0.288 445 G C -2.633 172.323 174.900 0.093 0.000 1.182 445 G CA -1.508 43.586 45.100 -0.011 0.000 0.894 445 G HN 0.313 nan 8.290 nan 0.000 0.521 446 P HA 0.110 nan 4.420 nan 0.000 0.270 446 P C -1.271 176.283 177.300 0.423 0.000 1.223 446 P CA 0.149 63.443 63.100 0.324 0.000 0.785 446 P CB 0.385 32.280 31.700 0.326 0.000 0.923 447 Y N 3.202 123.655 120.300 0.255 0.000 2.329 447 Y HA 0.422 4.972 4.550 0.001 0.000 0.328 447 Y C -2.689 173.120 175.900 -0.151 0.000 0.992 447 Y CA -2.921 55.199 58.100 0.032 0.000 1.151 447 Y CB 1.520 40.076 38.460 0.160 0.000 1.150 447 Y HN 0.259 nan 8.280 nan 0.000 0.450 448 P HA 0.211 nan 4.420 nan 0.000 0.278 448 P C -1.105 175.581 177.300 -1.023 0.000 1.238 448 P CA 0.182 62.336 63.100 -1.577 0.000 0.794 448 P CB 1.102 31.394 31.700 -2.347 0.000 0.955 449 W N 1.685 122.492 121.300 -0.820 0.000 3.074 449 W HA 0.459 5.119 4.660 0.001 0.000 0.332 449 W C -1.509 174.836 176.519 -0.290 0.000 1.253 449 W CA -1.252 55.806 57.345 -0.478 0.000 1.180 449 W CB 0.714 30.050 29.460 -0.208 0.000 1.445 449 W HN 0.301 nan 8.180 nan 0.000 0.573 450 R N 2.906 123.301 120.500 -0.174 0.000 2.391 450 R HA 0.172 4.513 4.340 0.002 0.000 0.310 450 R C -0.395 175.655 176.300 -0.418 0.000 1.174 450 R CA 0.253 56.173 56.100 -0.300 0.000 1.118 450 R CB 0.076 30.302 30.300 -0.124 0.000 1.134 450 R HN 0.656 nan 8.270 nan 0.000 0.524 451 N N 2.430 120.665 118.700 -0.774 0.000 3.048 451 N HA 0.136 4.877 4.740 0.002 0.000 0.225 451 N C -0.289 174.989 175.510 -0.387 0.000 1.103 451 N CA 0.191 52.844 53.050 -0.661 0.000 1.182 451 N CB 0.589 38.359 38.487 -1.194 0.000 1.553 451 N HN 0.293 nan 8.380 nan 0.000 0.584 452 R N 0.202 120.469 120.500 -0.388 0.000 2.543 452 R HA 0.259 4.600 4.340 0.002 0.000 0.268 452 R C 0.961 177.100 176.300 -0.269 0.000 1.067 452 R CA -0.517 55.441 56.100 -0.236 0.000 1.142 452 R CB 0.616 30.814 30.300 -0.170 0.000 1.110 452 R HN 0.320 nan 8.270 nan 0.000 0.549 453 I N 1.096 121.561 120.570 -0.175 0.000 2.264 453 I HA -0.234 3.937 4.170 0.002 0.000 0.248 453 I C 0.873 176.885 176.117 -0.175 0.000 1.111 453 I CA 1.661 62.864 61.300 -0.161 0.000 1.382 453 I CB -0.203 37.743 38.000 -0.090 0.000 1.060 453 I HN 0.463 nan 8.210 nan 0.000 0.418 454 N N 1.033 119.664 118.700 -0.116 0.000 2.671 454 N HA 0.077 4.818 4.740 0.002 0.000 0.303 454 N C -0.512 175.000 175.510 0.004 0.000 1.351 454 N CA -0.068 52.976 53.050 -0.011 0.000 0.991 454 N CB -0.197 38.353 38.487 0.105 0.000 1.307 454 N HN 0.234 nan 8.380 nan 0.000 0.512 455 E N -0.347 119.683 120.200 -0.284 0.000 2.301 455 E HA 0.310 4.660 4.350 0.002 0.000 0.275 455 E C -1.225 175.243 176.600 -0.219 0.000 1.030 455 E CA -0.155 56.068 56.400 -0.294 0.000 0.852 455 E CB 0.666 29.828 29.700 -0.897 0.000 1.060 455 E HN 0.115 nan 8.360 nan 0.000 0.401 456 W N 3.719 125.080 121.300 0.103 0.000 2.900 456 W HA 0.396 5.057 4.660 0.002 0.000 0.336 456 W C -0.414 176.286 176.519 0.302 0.000 1.064 456 W CA -0.845 56.619 57.345 0.199 0.000 1.237 456 W CB 1.155 30.656 29.460 0.068 0.000 1.391 456 W HN 0.231 nan 8.180 nan 0.000 0.468 457 R N 2.840 123.637 120.500 0.495 0.000 2.539 457 R HA 0.358 4.699 4.340 0.002 0.000 0.275 457 R C -2.190 174.309 176.300 0.332 0.000 1.077 457 R CA -2.230 54.041 56.100 0.285 0.000 1.097 457 R CB -0.179 30.194 30.300 0.122 0.000 1.018 457 R HN 0.109 nan 8.270 nan 0.000 0.483 458 P HA 0.077 nan 4.420 nan 0.000 0.273 458 P C -0.695 176.844 177.300 0.400 0.000 1.250 458 P CA -0.352 62.910 63.100 0.270 0.000 0.793 458 P CB 0.440 32.269 31.700 0.215 0.000 1.011 459 A N 1.883 124.896 122.820 0.322 0.000 2.511 459 A HA 0.354 4.675 4.320 0.002 0.000 0.242 459 A C 0.285 178.081 177.584 0.353 0.000 1.069 459 A CA 0.588 52.781 52.037 0.260 0.000 0.763 459 A CB -0.752 18.319 19.000 0.118 0.000 1.001 459 A HN 0.790 nan 8.150 nan 0.000 0.498 460 H N -0.339 118.716 119.070 -0.024 0.000 3.042 460 H HA 0.629 5.186 4.556 0.002 0.000 0.346 460 H C -1.907 173.095 175.328 -0.543 0.000 1.294 460 H CA -1.234 54.568 56.048 -0.410 0.000 1.141 460 H CB 0.836 30.215 29.762 -0.638 0.000 1.872 460 H HN 0.459 nan 8.280 nan 0.000 0.541 461 I N 2.412 122.391 120.570 -0.986 0.000 2.436 461 I HA 0.195 4.366 4.170 0.002 0.000 0.289 461 I C -0.031 175.530 176.117 -0.927 0.000 1.010 461 I CA -0.667 60.077 61.300 -0.927 0.000 1.098 461 I CB 1.703 39.089 38.000 -1.024 0.000 1.266 461 I HN 0.447 nan 8.210 nan 0.000 0.434 462 H N 6.335 124.885 119.070 -0.866 0.000 2.582 462 H HA 0.436 4.993 4.556 0.002 0.000 0.345 462 H C -0.903 173.924 175.328 -0.835 0.000 1.104 462 H CA 0.211 55.566 56.048 -1.155 0.000 1.390 462 H CB 1.450 29.708 29.762 -2.506 0.000 1.461 462 H HN 0.460 nan 8.280 nan 0.000 0.551 463 F N -0.481 119.152 119.950 -0.528 0.000 2.645 463 F HA 0.537 5.065 4.527 0.001 0.000 0.310 463 F C -0.813 174.985 175.800 -0.003 0.000 1.102 463 F CA -1.003 56.886 58.000 -0.185 0.000 0.952 463 F CB 1.812 40.781 39.000 -0.053 0.000 1.326 463 F HN 0.365 nan 8.300 nan 0.000 0.456 464 S N 1.991 117.849 115.700 0.265 0.000 2.540 464 S HA 0.850 5.321 4.470 0.002 0.000 0.275 464 S C -1.919 172.777 174.600 0.160 0.000 1.123 464 S CA -0.502 57.792 58.200 0.158 0.000 0.907 464 S CB 1.465 64.790 63.200 0.208 0.000 1.081 464 S HN 0.744 nan 8.310 nan 0.000 0.476 465 L N 4.115 125.396 121.223 0.096 0.000 2.385 465 L HA 0.671 5.012 4.340 0.002 0.000 0.273 465 L C -0.914 175.974 176.870 0.029 0.000 0.990 465 L CA -0.291 54.592 54.840 0.070 0.000 0.821 465 L CB 1.981 44.090 42.059 0.083 0.000 1.279 465 L HN 0.649 nan 8.230 nan 0.000 0.412 466 I N 2.451 123.059 120.570 0.063 0.000 2.410 466 I HA 0.696 4.867 4.170 0.002 0.000 0.286 466 I C 0.147 176.351 176.117 0.145 0.000 1.009 466 I CA -0.160 61.215 61.300 0.124 0.000 1.111 466 I CB 1.733 39.885 38.000 0.254 0.000 1.262 466 I HN 0.806 nan 8.210 nan 0.000 0.443 467 A N 4.903 127.781 122.820 0.096 0.000 3.474 467 A HA 0.412 4.733 4.320 0.002 0.000 0.187 467 A C 0.816 178.440 177.584 0.065 0.000 1.195 467 A CA -0.059 52.028 52.037 0.083 0.000 1.405 467 A CB 0.286 19.316 19.000 0.050 0.000 1.629 467 A HN 0.614 nan 8.150 nan 0.000 0.632 468 D N -0.215 120.222 120.400 0.063 0.000 2.240 468 D HA 0.172 4.813 4.640 0.002 0.000 0.206 468 D C 0.711 177.070 176.300 0.100 0.000 0.963 468 D CA 1.259 55.301 54.000 0.070 0.000 0.863 468 D CB 0.200 41.055 40.800 0.093 0.000 0.973 468 D HN 0.466 nan 8.370 nan 0.000 0.501 469 G N -0.644 108.205 108.800 0.081 0.000 2.524 469 G HA2 0.166 4.127 3.960 0.002 0.000 0.310 469 G HA3 0.166 4.127 3.960 0.002 0.000 0.310 469 G C 0.009 174.908 174.900 -0.001 0.000 1.279 469 G CA -0.733 44.402 45.100 0.058 0.000 0.974 469 G HN 0.107 nan 8.290 nan 0.000 0.484 470 W N 1.970 123.200 121.300 -0.117 0.000 2.374 470 W HA -0.160 4.501 4.660 0.002 0.000 0.288 470 W C 1.976 178.396 176.519 -0.166 0.000 1.218 470 W CA 1.213 58.495 57.345 -0.105 0.000 1.245 470 W CB 0.175 29.602 29.460 -0.055 0.000 1.126 470 W HN 0.599 nan 8.180 nan 0.000 0.545 471 A N 0.470 123.187 122.820 -0.172 0.000 2.076 471 A HA -0.256 4.065 4.320 0.002 0.000 0.220 471 A C 1.773 179.091 177.584 -0.444 0.000 1.160 471 A CA 1.657 53.499 52.037 -0.326 0.000 0.653 471 A CB -0.745 18.083 19.000 -0.286 0.000 0.801 471 A HN 0.561 nan 8.150 nan 0.000 0.455 472 Q N -1.015 118.477 119.800 -0.513 0.000 2.451 472 Q HA 0.030 4.371 4.340 0.002 0.000 0.206 472 Q C 0.679 176.517 176.000 -0.270 0.000 0.947 472 Q CA -0.221 55.366 55.803 -0.360 0.000 0.937 472 Q CB -0.007 28.559 28.738 -0.287 0.000 1.025 472 Q HN 0.487 nan 8.270 nan 0.000 0.511 473 R N 1.696 121.968 120.500 -0.380 0.000 2.504 473 R HA 0.107 4.448 4.340 0.002 0.000 0.291 473 R C -1.176 174.953 176.300 -0.286 0.000 0.974 473 R CA 0.449 56.306 56.100 -0.405 0.000 1.077 473 R CB -0.025 29.789 30.300 -0.810 0.000 0.926 473 R HN 0.044 nan 8.270 nan 0.000 0.407 474 L N 5.225 126.340 121.223 -0.181 0.000 2.513 474 L HA 0.581 4.922 4.340 0.002 0.000 0.261 474 L C -1.566 175.232 176.870 -0.121 0.000 0.945 474 L CA -0.404 54.358 54.840 -0.130 0.000 0.848 474 L CB 1.807 43.837 42.059 -0.048 0.000 1.334 474 L HN 0.708 nan 8.230 nan 0.000 0.407 475 I N 3.208 123.680 120.570 -0.163 0.000 2.582 475 I HA 0.711 4.882 4.170 0.002 0.000 0.292 475 I C -0.356 175.535 176.117 -0.377 0.000 1.066 475 I CA -0.157 61.011 61.300 -0.219 0.000 1.053 475 I CB 2.158 40.124 38.000 -0.056 0.000 1.241 475 I HN 0.733 nan 8.210 nan 0.000 0.421 476 S N 4.379 119.589 115.700 -0.817 0.000 2.929 476 S HA 0.610 5.081 4.470 0.002 0.000 0.311 476 S C -1.943 172.062 174.600 -0.990 0.000 1.213 476 S CA -0.493 57.237 58.200 -0.783 0.000 0.908 476 S CB 1.967 64.802 63.200 -0.608 0.000 1.287 476 S HN 0.632 nan 8.310 nan 0.000 0.594 477 Q N 0.224 119.661 119.800 -0.606 0.000 2.377 477 Q HA 0.547 4.888 4.340 0.002 0.000 0.279 477 Q C -1.737 174.061 176.000 -0.337 0.000 1.049 477 Q CA -0.696 54.762 55.803 -0.574 0.000 0.825 477 Q CB 2.123 30.403 28.738 -0.763 0.000 1.401 477 Q HN 0.598 nan 8.270 nan 0.000 0.404 478 F N -1.071 118.509 119.950 -0.617 0.000 2.579 478 F HA 0.781 5.309 4.527 0.001 0.000 0.324 478 F C -1.399 173.685 175.800 -1.192 0.000 1.058 478 F CA -0.881 56.566 58.000 -0.922 0.000 0.944 478 F CB 0.898 38.967 39.000 -1.552 0.000 1.245 478 F HN 0.454 nan 8.300 nan 0.000 0.477 479 Y N 0.182 120.348 120.300 -0.223 0.000 2.686 479 Y HA 0.695 5.246 4.550 0.002 0.000 0.330 479 Y C -1.128 174.530 175.900 -0.402 0.000 1.082 479 Y CA -1.339 56.614 58.100 -0.245 0.000 1.158 479 Y CB 1.481 39.899 38.460 -0.070 0.000 1.333 479 Y HN 0.486 nan 8.280 nan 0.000 0.519 480 F N 0.307 120.331 119.950 0.123 0.000 2.482 480 F HA 0.278 4.806 4.527 0.001 0.000 0.331 480 F C 0.198 176.065 175.800 0.112 0.000 1.115 480 F CA -1.155 56.831 58.000 -0.023 0.000 0.955 480 F CB 1.434 40.295 39.000 -0.231 0.000 1.136 480 F HN 0.391 nan 8.300 nan 0.000 0.452 481 E N 1.737 122.150 120.200 0.355 0.000 2.708 481 E HA 0.164 4.515 4.350 0.002 0.000 0.260 481 E C 1.197 177.952 176.600 0.259 0.000 0.937 481 E CA 1.378 57.955 56.400 0.295 0.000 0.953 481 E CB 0.261 30.155 29.700 0.323 0.000 0.915 481 E HN 0.960 nan 8.360 nan 0.000 0.487 482 G N 4.091 112.995 108.800 0.173 0.000 2.225 482 G HA2 -0.296 3.665 3.960 0.002 0.000 0.254 482 G HA3 -0.296 3.665 3.960 0.002 0.000 0.254 482 G C 0.130 175.095 174.900 0.108 0.000 0.988 482 G CA 0.188 45.366 45.100 0.130 0.000 0.625 482 G HN 0.727 nan 8.290 nan 0.000 0.527 483 D N 1.689 122.168 120.400 0.132 0.000 2.472 483 D HA 0.285 4.926 4.640 0.002 0.000 0.248 483 D C 2.076 178.411 176.300 0.059 0.000 1.174 483 D CA 0.940 55.002 54.000 0.104 0.000 0.883 483 D CB 0.775 41.669 40.800 0.156 0.000 1.149 483 D HN 0.424 nan 8.370 nan 0.000 0.488 484 T N 1.606 116.180 114.554 0.034 0.000 3.007 484 T HA -0.097 4.254 4.350 0.002 0.000 0.270 484 T C 2.114 176.817 174.700 0.004 0.000 1.107 484 T CA 0.420 62.527 62.100 0.012 0.000 1.118 484 T CB -0.084 68.782 68.868 -0.004 0.000 0.889 484 T HN 0.425 nan 8.240 nan 0.000 0.506 485 L N -0.100 121.134 121.223 0.019 0.000 2.376 485 L HA 0.199 4.540 4.340 0.002 0.000 0.219 485 L C 2.440 179.304 176.870 -0.010 0.000 1.133 485 L CA 0.484 55.341 54.840 0.028 0.000 0.816 485 L CB -0.537 41.571 42.059 0.083 0.000 0.933 485 L HN 0.251 nan 8.230 nan 0.000 0.449 486 I N 0.098 120.641 120.570 -0.045 0.000 2.264 486 I HA -0.327 3.844 4.170 0.002 0.000 0.248 486 I C 1.740 177.782 176.117 -0.124 0.000 1.111 486 I CA 1.333 62.540 61.300 -0.155 0.000 1.382 486 I CB -0.266 37.652 38.000 -0.137 0.000 1.060 486 I HN 0.305 nan 8.210 nan 0.000 0.418 487 D N -0.184 120.179 120.400 -0.061 0.000 2.371 487 D HA -0.052 4.589 4.640 0.002 0.000 0.221 487 D C 1.939 178.219 176.300 -0.034 0.000 0.986 487 D CA 0.805 54.778 54.000 -0.046 0.000 0.899 487 D CB 0.255 41.041 40.800 -0.024 0.000 0.902 487 D HN 0.223 nan 8.370 nan 0.000 0.530 488 S N -0.442 115.244 115.700 -0.024 0.000 2.526 488 S HA 0.024 4.495 4.470 0.002 0.000 0.220 488 S C 0.769 175.378 174.600 0.015 0.000 1.017 488 S CA -0.456 57.745 58.200 0.001 0.000 0.930 488 S CB 0.709 63.924 63.200 0.024 0.000 0.856 488 S HN 0.314 nan 8.310 nan 0.000 0.497 489 C N 4.836 124.131 119.300 -0.008 0.000 2.651 489 C HA 0.220 4.681 4.460 0.002 0.000 0.410 489 C C -1.287 173.707 174.990 0.007 0.000 1.372 489 C CA -1.565 57.461 59.018 0.014 0.000 1.707 489 C CB 0.298 27.988 27.740 -0.083 0.000 2.501 489 C HN 0.317 nan 8.230 nan 0.000 0.598 490 P HA -0.032 nan 4.420 nan 0.000 0.221 490 P C 1.407 178.704 177.300 -0.005 0.000 1.150 490 P CA 1.329 64.464 63.100 0.058 0.000 0.800 490 P CB 0.038 31.808 31.700 0.116 0.000 0.787 491 I N -1.217 119.309 120.570 -0.072 0.000 2.286 491 I HA -0.187 3.984 4.170 0.002 0.000 0.245 491 I C 2.138 178.165 176.117 -0.150 0.000 1.104 491 I CA 0.972 62.123 61.300 -0.248 0.000 1.397 491 I CB -0.517 37.229 38.000 -0.424 0.000 1.072 491 I HN -0.076 nan 8.210 nan 0.000 0.417 492 L N 1.044 122.179 121.223 -0.146 0.000 2.141 492 L HA -0.141 4.200 4.340 0.002 0.000 0.209 492 L C 2.135 178.952 176.870 -0.087 0.000 1.094 492 L CA 1.838 56.588 54.840 -0.150 0.000 0.763 492 L CB -0.583 41.282 42.059 -0.323 0.000 0.908 492 L HN 0.043 nan 8.230 nan 0.000 0.437 493 K N -1.066 119.294 120.400 -0.067 0.000 2.504 493 K HA -0.050 4.270 4.320 0.002 0.000 0.195 493 K C 1.760 178.353 176.600 -0.012 0.000 1.036 493 K CA 1.114 57.381 56.287 -0.034 0.000 0.984 493 K CB -0.176 32.311 32.500 -0.022 0.000 0.788 493 K HN 0.592 nan 8.250 nan 0.000 0.488 494 T N -0.782 113.767 114.554 -0.009 0.000 2.962 494 T HA -0.022 4.329 4.350 0.002 0.000 0.270 494 T C 0.919 175.632 174.700 0.021 0.000 1.088 494 T CA 0.385 62.496 62.100 0.018 0.000 1.127 494 T CB -0.302 68.588 68.868 0.037 0.000 0.883 494 T HN 0.015 nan 8.240 nan 0.000 0.493 495 I N 3.258 123.833 120.570 0.008 0.000 2.533 495 I HA 0.151 4.322 4.170 0.002 0.000 0.284 495 I C -1.364 174.756 176.117 0.006 0.000 1.109 495 I CA -2.130 59.176 61.300 0.011 0.000 1.412 495 I CB 1.488 39.489 38.000 0.003 0.000 1.396 495 I HN 0.030 nan 8.210 nan 0.000 0.543 496 P HA -0.066 nan 4.420 nan 0.000 0.221 496 P C 0.157 177.459 177.300 0.004 0.000 1.150 496 P CA 0.677 63.784 63.100 0.011 0.000 0.800 496 P CB 0.155 31.867 31.700 0.020 0.000 0.787 497 S N -1.261 114.437 115.700 -0.003 0.000 2.509 497 S HA 0.344 4.815 4.470 0.002 0.000 0.297 497 S C 1.112 175.709 174.600 -0.005 0.000 1.118 497 S CA -0.531 57.667 58.200 -0.004 0.000 1.074 497 S CB 2.232 65.428 63.200 -0.007 0.000 1.038 497 S HN -0.225 nan 8.310 nan 0.000 0.498 498 E N 2.022 122.221 120.200 -0.002 0.000 2.085 498 E HA -0.254 4.096 4.350 0.002 0.000 0.194 498 E C 2.148 178.750 176.600 0.004 0.000 0.994 498 E CA 2.323 58.722 56.400 -0.001 0.000 0.801 498 E CB -0.331 29.369 29.700 0.001 0.000 0.743 498 E HN 0.902 nan 8.360 nan 0.000 0.453 499 Q N -0.523 119.279 119.800 0.003 0.000 2.167 499 Q HA -0.193 4.147 4.340 0.002 0.000 0.202 499 Q C 1.962 177.967 176.000 0.009 0.000 0.970 499 Q CA 1.209 57.017 55.803 0.007 0.000 0.855 499 Q CB -0.189 28.550 28.738 0.003 0.000 0.911 499 Q HN 0.207 nan 8.270 nan 0.000 0.438 500 Q N 0.818 120.617 119.800 -0.002 0.000 2.172 500 Q HA -0.017 4.323 4.340 0.002 0.000 0.200 500 Q C 2.031 178.046 176.000 0.026 0.000 0.964 500 Q CA 1.135 56.935 55.803 -0.005 0.000 0.855 500 Q CB 0.011 28.722 28.738 -0.045 0.000 0.918 500 Q HN 0.504 nan 8.270 nan 0.000 0.444 501 R N 0.125 120.636 120.500 0.018 0.000 2.092 501 R HA -0.033 4.308 4.340 0.002 0.000 0.231 501 R C 2.251 178.584 176.300 0.055 0.000 1.119 501 R CA 0.895 57.008 56.100 0.022 0.000 0.970 501 R CB -0.091 30.199 30.300 -0.017 0.000 0.864 501 R HN 0.131 nan 8.270 nan 0.000 0.440 502 R N 0.193 120.724 120.500 0.052 0.000 2.189 502 R HA 0.022 4.363 4.340 0.002 0.000 0.218 502 R C 2.042 178.414 176.300 0.120 0.000 1.074 502 R CA 0.936 57.081 56.100 0.076 0.000 0.991 502 R CB -0.108 30.224 30.300 0.054 0.000 0.883 502 R HN 0.172 nan 8.270 nan 0.000 0.457 503 A N 0.753 123.642 122.820 0.115 0.000 2.216 503 A HA -0.043 4.278 4.320 0.002 0.000 0.214 503 A C 1.637 179.408 177.584 0.311 0.000 1.160 503 A CA 0.853 52.978 52.037 0.148 0.000 0.725 503 A CB -0.190 18.860 19.000 0.083 0.000 0.784 503 A HN 0.198 nan 8.150 nan 0.000 0.472 504 L N -0.358 121.060 121.223 0.326 0.000 2.700 504 L HA 0.333 4.673 4.340 0.002 0.000 0.234 504 L C -0.371 176.689 176.870 0.317 0.000 1.156 504 L CA -0.093 55.009 54.840 0.437 0.000 0.946 504 L CB -0.003 42.306 42.059 0.418 0.000 1.216 504 L HN 0.242 nan 8.230 nan 0.000 0.493 505 I N 0.823 121.565 120.570 0.286 0.000 2.312 505 I HA 0.333 4.504 4.170 0.002 0.000 0.290 505 I C 0.614 176.827 176.117 0.160 0.000 1.008 505 I CA -0.380 61.030 61.300 0.184 0.000 1.226 505 I CB 1.550 39.652 38.000 0.170 0.000 1.371 505 I HN -0.015 nan 8.210 nan 0.000 0.468 506 A N 7.877 130.676 122.820 -0.035 0.000 2.401 506 A HA 0.600 4.921 4.320 0.002 0.000 0.259 506 A C -0.294 177.454 177.584 0.275 0.000 1.103 506 A CA -0.289 51.762 52.037 0.024 0.000 0.789 506 A CB 0.312 19.096 19.000 -0.361 0.000 1.035 506 A HN 0.706 nan 8.150 nan 0.000 0.491 507 L N 1.788 123.190 121.223 0.299 0.000 2.307 507 L HA 0.320 4.661 4.340 0.002 0.000 0.282 507 L C 0.847 177.856 176.870 0.231 0.000 1.051 507 L CA -0.475 54.528 54.840 0.272 0.000 0.804 507 L CB 1.253 43.400 42.059 0.147 0.000 1.197 507 L HN 0.881 nan 8.230 nan 0.000 0.431 508 E N 2.151 122.417 120.200 0.110 0.000 2.465 508 E HA -0.105 4.246 4.350 0.002 0.000 0.260 508 E C -0.877 175.677 176.600 -0.076 0.000 0.980 508 E CA -0.045 56.233 56.400 -0.204 0.000 0.927 508 E CB 0.632 30.295 29.700 -0.062 0.000 0.934 508 E HN 0.431 nan 8.360 nan 0.000 0.459 509 D N 4.864 125.237 120.400 -0.046 0.000 2.483 509 D HA 0.094 4.735 4.640 0.002 0.000 0.281 509 D C 0.430 176.635 176.300 -0.157 0.000 1.174 509 D CA -0.469 53.526 54.000 -0.007 0.000 0.938 509 D CB 0.449 41.338 40.800 0.147 0.000 1.002 509 D HN 0.294 nan 8.370 nan 0.000 0.501 510 K N 0.449 120.570 120.400 -0.466 0.000 2.063 510 K HA -0.070 4.250 4.320 0.002 0.000 0.208 510 K C 1.427 177.617 176.600 -0.682 0.000 1.048 510 K CA 0.806 56.440 56.287 -1.090 0.000 0.928 510 K CB -0.091 31.981 32.500 -0.713 0.000 0.713 510 K HN 0.228 nan 8.250 nan 0.000 0.442 511 S N 1.266 116.784 115.700 -0.303 0.000 2.447 511 S HA -0.035 4.436 4.470 0.002 0.000 0.233 511 S C 1.207 175.760 174.600 -0.078 0.000 1.006 511 S CA 0.671 58.773 58.200 -0.163 0.000 0.957 511 S CB -0.079 63.066 63.200 -0.092 0.000 0.773 511 S HN 0.304 nan 8.310 nan 0.000 0.507 512 N N 0.574 119.255 118.700 -0.031 0.000 2.268 512 N HA 0.183 4.924 4.740 0.002 0.000 0.204 512 N C -0.584 175.012 175.510 0.143 0.000 1.124 512 N CA 0.073 53.142 53.050 0.031 0.000 0.838 512 N CB 0.012 38.504 38.487 0.009 0.000 0.994 512 N HN 0.209 nan 8.380 nan 0.000 0.489 513 F N 1.205 121.108 119.950 -0.078 0.000 2.496 513 F HA 0.223 4.751 4.527 0.002 0.000 0.344 513 F C 1.168 176.933 175.800 -0.057 0.000 1.155 513 F CA -0.793 57.162 58.000 -0.075 0.000 1.302 513 F CB 0.365 39.327 39.000 -0.064 0.000 1.159 513 F HN -0.191 nan 8.300 nan 0.000 0.595 514 I N 3.531 124.171 120.570 0.116 0.000 2.330 514 I HA 0.142 4.312 4.170 0.002 0.000 0.289 514 I C 0.080 176.227 176.117 0.050 0.000 1.001 514 I CA -0.961 60.371 61.300 0.055 0.000 1.193 514 I CB 0.994 39.000 38.000 0.011 0.000 1.345 514 I HN 0.489 nan 8.210 nan 0.000 0.461 515 E N 6.752 126.986 120.200 0.056 0.000 2.568 515 E HA -0.075 4.276 4.350 0.002 0.000 0.262 515 E C 0.700 177.314 176.600 0.023 0.000 0.961 515 E CA 0.493 56.921 56.400 0.046 0.000 0.945 515 E CB 0.509 30.230 29.700 0.036 0.000 0.924 515 E HN 0.841 nan 8.360 nan 0.000 0.467 516 A N 2.383 125.214 122.820 0.018 0.000 2.799 516 A HA -0.277 4.044 4.320 0.002 0.000 0.287 516 A C 0.584 178.164 177.584 -0.006 0.000 1.484 516 A CA 1.782 53.822 52.037 0.004 0.000 0.813 516 A CB -1.618 17.386 19.000 0.007 0.000 1.009 516 A HN 0.835 nan 8.150 nan 0.000 0.545 517 D N -2.277 118.114 120.400 -0.015 0.000 2.757 517 D HA 0.289 4.930 4.640 0.002 0.000 0.142 517 D C 0.120 176.387 176.300 -0.054 0.000 1.491 517 D CA 1.142 55.128 54.000 -0.024 0.000 1.531 517 D CB 0.271 41.063 40.800 -0.012 0.000 1.709 517 D HN 0.481 nan 8.370 nan 0.000 0.246 518 S N -0.033 115.622 115.700 -0.076 0.000 2.546 518 S HA 0.613 5.084 4.470 0.002 0.000 0.274 518 S C -0.462 173.972 174.600 -0.277 0.000 1.121 518 S CA -0.697 57.421 58.200 -0.136 0.000 0.887 518 S CB 2.900 66.048 63.200 -0.087 0.000 1.094 518 S HN 0.130 nan 8.310 nan 0.000 0.474 519 R N 0.039 120.267 120.500 -0.454 0.000 2.531 519 R HA 0.724 5.065 4.340 0.002 0.000 0.260 519 R C -0.644 175.403 176.300 -0.422 0.000 1.144 519 R CA -0.505 55.009 56.100 -0.977 0.000 1.171 519 R CB 0.842 30.504 30.300 -1.064 0.000 1.199 519 R HN 0.603 nan 8.270 nan 0.000 0.594 520 C N 0.887 120.007 119.300 -0.298 0.000 2.782 520 C HA 0.560 5.021 4.460 0.002 0.000 0.328 520 C C -1.691 173.274 174.990 -0.043 0.000 1.145 520 C CA -0.653 58.361 59.018 -0.007 0.000 1.358 520 C CB 0.424 28.201 27.740 0.063 0.000 1.841 520 C HN 0.713 nan 8.230 nan 0.000 0.477 521 Y N 2.894 123.283 120.300 0.148 0.000 2.446 521 Y HA 0.711 5.261 4.550 0.001 0.000 0.345 521 Y C 0.170 176.165 175.900 0.158 0.000 0.984 521 Y CA -0.477 57.729 58.100 0.176 0.000 1.058 521 Y CB 1.307 39.879 38.460 0.186 0.000 1.220 521 Y HN 0.688 nan 8.280 nan 0.000 0.455 522 R N 2.747 123.393 120.500 0.242 0.000 2.393 522 R HA 0.616 4.957 4.340 0.002 0.000 0.310 522 R C -2.332 174.008 176.300 0.068 0.000 0.968 522 R CA -0.677 55.465 56.100 0.071 0.000 0.867 522 R CB 0.534 30.839 30.300 0.008 0.000 1.124 522 R HN 0.539 nan 8.270 nan 0.000 0.450 523 F N 3.729 123.536 119.950 -0.238 0.000 2.730 523 F HA 0.401 4.928 4.527 0.001 0.000 0.335 523 F C -1.544 174.160 175.800 -0.159 0.000 1.212 523 F CA -0.977 56.855 58.000 -0.281 0.000 1.016 523 F CB 1.504 40.112 39.000 -0.652 0.000 1.290 523 F HN 0.591 nan 8.300 nan 0.000 0.495 524 D N 5.918 125.895 120.400 -0.705 0.000 2.217 524 D HA 0.612 5.253 4.640 0.002 0.000 0.248 524 D C -0.442 175.394 176.300 -0.774 0.000 1.008 524 D CA 0.086 53.792 54.000 -0.489 0.000 0.914 524 D CB 2.332 43.007 40.800 -0.209 0.000 1.182 524 D HN 0.437 nan 8.370 nan 0.000 0.451 525 I N 0.417 120.733 120.570 -0.423 0.000 2.545 525 I HA 0.261 4.432 4.170 0.002 0.000 0.292 525 I C -0.363 175.683 176.117 -0.118 0.000 1.040 525 I CA -0.542 60.573 61.300 -0.309 0.000 1.068 525 I CB 2.336 40.183 38.000 -0.255 0.000 1.251 525 I HN 0.029 nan 8.210 nan 0.000 0.424 526 T N 6.401 120.918 114.554 -0.063 0.000 2.792 526 T HA 0.623 4.974 4.350 0.002 0.000 0.280 526 T C -0.191 174.511 174.700 0.002 0.000 0.990 526 T CA -0.476 61.604 62.100 -0.034 0.000 0.960 526 T CB 1.090 69.927 68.868 -0.052 0.000 0.939 526 T HN 0.248 nan 8.240 nan 0.000 0.439 527 L N 2.003 123.229 121.223 0.006 0.000 2.335 527 L HA 0.609 4.950 4.340 0.002 0.000 0.268 527 L C 0.846 177.722 176.870 0.010 0.000 1.016 527 L CA -1.414 53.435 54.840 0.015 0.000 0.805 527 L CB 1.000 43.070 42.059 0.018 0.000 1.311 527 L HN 0.418 nan 8.230 nan 0.000 0.456 528 R N -0.298 120.213 120.500 0.018 0.000 2.694 528 R HA 0.371 4.712 4.340 0.002 0.000 0.268 528 R C -0.015 176.418 176.300 0.221 0.000 1.061 528 R CA 0.037 56.182 56.100 0.075 0.000 1.133 528 R CB 0.423 30.770 30.300 0.077 0.000 1.020 528 R HN 0.792 nan 8.270 nan 0.000 0.475 529 G N 1.004 109.927 108.800 0.204 0.000 2.481 529 G HA2 0.411 4.372 3.960 0.002 0.000 0.315 529 G HA3 0.411 4.372 3.960 0.002 0.000 0.315 529 G C -0.844 174.248 174.900 0.320 0.000 1.231 529 G CA -0.799 44.472 45.100 0.285 0.000 0.968 529 G HN 0.398 nan 8.290 nan 0.000 0.482 530 R N 0.368 120.840 120.500 -0.047 0.000 2.441 530 R HA 0.327 4.668 4.340 0.002 0.000 0.284 530 R C 0.318 176.702 176.300 0.140 0.000 1.070 530 R CA -0.349 55.602 56.100 -0.249 0.000 1.047 530 R CB 1.206 31.140 30.300 -0.611 0.000 1.016 530 R HN 0.451 nan 8.270 nan 0.000 0.477 531 R N 0.769 121.342 120.500 0.122 0.000 2.528 531 R HA 0.395 4.736 4.340 0.002 0.000 0.271 531 R C -0.358 176.036 176.300 0.156 0.000 1.056 531 R CA -0.504 55.632 56.100 0.060 0.000 1.117 531 R CB 1.324 31.650 30.300 0.044 0.000 1.085 531 R HN 0.553 nan 8.270 nan 0.000 0.530 532 A N 1.094 123.900 122.820 -0.023 0.000 2.295 532 A HA 0.457 4.778 4.320 0.002 0.000 0.318 532 A C -0.419 176.955 177.584 -0.350 0.000 1.134 532 A CA -0.421 51.417 52.037 -0.332 0.000 0.827 532 A CB 1.191 19.843 19.000 -0.580 0.000 1.136 532 A HN 0.596 nan 8.150 nan 0.000 0.493 533 T N 1.117 115.364 114.554 -0.512 0.000 2.824 533 T HA 0.479 4.830 4.350 0.002 0.000 0.280 533 T C -0.438 173.822 174.700 -0.732 0.000 0.995 533 T CA 0.312 62.176 62.100 -0.393 0.000 1.009 533 T CB 0.470 69.212 68.868 -0.210 0.000 0.955 533 T HN 0.525 nan 8.240 nan 0.000 0.452 534 Y N 0.650 120.760 120.300 -0.317 0.000 2.471 534 Y HA 0.413 4.964 4.550 0.001 0.000 0.249 534 Y C 0.278 175.589 175.900 -0.981 0.000 1.116 534 Y CA -0.372 57.339 58.100 -0.648 0.000 1.240 534 Y CB 0.467 38.442 38.460 -0.809 0.000 1.251 534 Y HN 0.584 nan 8.280 nan 0.000 0.527 535 F N -0.511 119.470 119.950 0.051 0.000 3.255 535 F HA 0.356 4.884 4.527 0.001 0.000 0.204 535 F C 0.302 176.102 175.800 0.000 0.000 1.613 535 F CA -1.293 56.726 58.000 0.032 0.000 0.925 535 F CB -0.361 38.664 39.000 0.040 0.000 1.893 535 F HN -0.464 nan 8.300 nan 0.000 0.306 536 E N 1.331 121.666 120.200 0.225 0.000 2.452 536 E HA 0.048 4.399 4.350 0.002 0.000 0.261 536 E C -0.765 175.870 176.600 0.057 0.000 0.987 536 E CA 0.117 56.580 56.400 0.104 0.000 0.926 536 E CB -0.040 29.714 29.700 0.090 0.000 0.934 536 E HN 0.232 nan 8.360 nan 0.000 0.452 537 N N 2.642 121.356 118.700 0.024 0.000 2.609 537 N HA 0.103 4.844 4.740 0.002 0.000 0.234 537 N C -0.843 174.680 175.510 0.021 0.000 1.001 537 N CA -0.237 52.817 53.050 0.007 0.000 0.926 537 N CB 0.581 39.057 38.487 -0.019 0.000 1.130 537 N HN 0.257 nan 8.380 nan 0.000 0.510 538 D N 2.425 122.845 120.400 0.032 0.000 2.349 538 D HA -0.045 4.596 4.640 0.002 0.000 0.215 538 D C 1.669 177.991 176.300 0.037 0.000 1.016 538 D CA 0.022 54.043 54.000 0.035 0.000 0.870 538 D CB 0.368 41.192 40.800 0.041 0.000 0.917 538 D HN 0.396 nan 8.370 nan 0.000 0.524 539 L N 0.325 121.572 121.223 0.039 0.000 2.089 539 L HA -0.119 4.222 4.340 0.002 0.000 0.213 539 L C 0.920 177.815 176.870 0.041 0.000 1.079 539 L CA 1.528 56.396 54.840 0.047 0.000 0.758 539 L CB -0.257 41.834 42.059 0.053 0.000 0.891 539 L HN -0.102 nan 8.230 nan 0.000 0.433 540 T N 0.000 114.574 114.554 0.033 0.000 3.816 540 T HA 0.000 4.351 4.350 0.002 0.000 0.228 540 T CA 0.000 62.117 62.100 0.028 0.000 1.349 540 T CB 0.000 68.883 68.868 0.025 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658