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 1r7m_1_B DATA FIRST_RESID 303 DATA SEQUENCE NIKKNQVMNL GPNSKLLKEY KSQLIELNIE QFEAGIGLIL GDAYIRSRDE DATA SEQUENCE GKTYCMQFEW KNKAYMDHVC LLYDQWVLSP PHKKERVNHL GNLVITWGAQ DATA SEQUENCE TFKHQAFNKL ANLFIVNNKK TIPNNLVENY LTPMSLAYWF MDDGGKWDYN DATA SEQUENCE KNSTNKSIVL NTQSFTFEEV EYLVKGLRNK FQLNCYVKIN KNKPIIYIDS DATA SEQUENCE MSYLIFYNLI KPYLIPQMMY KLP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 303 N C 0.000 175.537 175.510 0.045 0.000 1.280 303 N CA 0.000 53.065 53.050 0.024 0.000 0.885 303 N CB 0.000 38.495 38.487 0.014 0.000 1.341 304 I N 0.307 120.923 120.570 0.077 0.000 2.886 304 I HA 0.357 4.527 4.170 -0.000 0.000 0.299 304 I C 0.674 176.886 176.117 0.159 0.000 1.044 304 I CA -0.101 61.261 61.300 0.104 0.000 1.310 304 I CB 0.438 38.514 38.000 0.126 0.000 1.441 304 I HN 0.379 nan 8.210 nan 0.000 0.578 305 K N 2.747 123.201 120.400 0.090 0.000 2.318 305 K HA 0.308 4.628 4.320 -0.000 0.000 0.249 305 K C 0.594 177.139 176.600 -0.092 0.000 0.942 305 K CA -0.727 55.604 56.287 0.073 0.000 0.808 305 K CB 1.830 34.348 32.500 0.030 0.000 1.189 305 K HN 0.462 nan 8.250 nan 0.000 0.428 306 K N 1.667 121.970 120.400 -0.161 0.000 2.173 306 K HA -0.243 4.077 4.320 -0.000 0.000 0.207 306 K C 1.268 177.728 176.600 -0.233 0.000 1.046 306 K CA 1.372 57.400 56.287 -0.432 0.000 0.929 306 K CB 0.121 32.510 32.500 -0.184 0.000 0.720 306 K HN 0.484 nan 8.250 nan 0.000 0.453 307 N N 1.360 119.994 118.700 -0.111 0.000 2.137 307 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 307 N C 1.331 176.797 175.510 -0.073 0.000 1.017 307 N CA 1.592 54.602 53.050 -0.066 0.000 0.859 307 N CB 0.032 38.499 38.487 -0.033 0.000 1.002 307 N HN 0.421 nan 8.380 nan 0.000 0.428 308 Q N -0.471 119.276 119.800 -0.090 0.000 2.389 308 Q HA 0.024 4.364 4.340 -0.000 0.000 0.204 308 Q C 1.868 177.814 176.000 -0.090 0.000 0.944 308 Q CA 0.874 56.634 55.803 -0.071 0.000 0.908 308 Q CB 0.472 29.183 28.738 -0.046 0.000 1.002 308 Q HN 0.404 nan 8.270 nan 0.000 0.493 309 V N -2.730 117.088 119.914 -0.161 0.000 3.635 309 V HA 0.119 4.239 4.120 -0.000 0.000 0.266 309 V C 1.475 177.502 176.094 -0.112 0.000 1.316 309 V CA 0.046 62.258 62.300 -0.147 0.000 1.060 309 V CB -0.455 31.238 31.823 -0.218 0.000 0.820 309 V HN 0.340 nan 8.190 nan 0.000 0.447 310 M N 0.594 120.124 119.600 -0.118 0.000 3.235 310 M HA 0.291 4.771 4.480 -0.000 0.000 0.184 310 M C 0.385 176.677 176.300 -0.013 0.000 1.325 310 M CA 1.315 56.586 55.300 -0.049 0.000 1.374 310 M CB -1.408 31.169 32.600 -0.039 0.000 1.620 310 M HN 0.463 nan 8.290 nan 0.000 0.429 311 N N -1.157 117.535 118.700 -0.014 0.000 1.855 311 N HA 0.265 5.005 4.740 -0.000 0.000 0.227 311 N C -0.531 174.977 175.510 -0.002 0.000 1.470 311 N CA -0.226 52.824 53.050 -0.000 0.000 0.703 311 N CB 0.506 38.992 38.487 -0.001 0.000 1.030 311 N HN 0.299 nan 8.380 nan 0.000 0.600 312 L N 0.249 121.466 121.223 -0.010 0.000 2.543 312 L HA 0.570 4.910 4.340 -0.000 0.000 0.231 312 L C 1.311 178.182 176.870 0.001 0.000 1.194 312 L CA -0.795 54.040 54.840 -0.007 0.000 0.823 312 L CB 0.129 42.178 42.059 -0.016 0.000 1.374 312 L HN -0.021 nan 8.230 nan 0.000 0.507 313 G N -0.829 107.971 108.800 0.001 0.000 2.467 313 G HA2 0.274 4.234 3.960 -0.000 0.000 0.257 313 G HA3 0.274 4.234 3.960 -0.000 0.000 0.257 313 G C -2.002 172.903 174.900 0.008 0.000 1.227 313 G CA -0.837 44.266 45.100 0.005 0.000 0.835 313 G HN 0.422 nan 8.290 nan 0.000 0.556 314 P HA -0.144 nan 4.420 nan 0.000 0.215 314 P C 1.064 178.371 177.300 0.012 0.000 1.157 314 P CA 1.112 64.225 63.100 0.021 0.000 0.874 314 P CB 0.248 31.962 31.700 0.024 0.000 0.790 315 N N -0.860 117.844 118.700 0.006 0.000 2.758 315 N HA 0.108 4.848 4.740 -0.000 0.000 0.293 315 N C -0.707 174.802 175.510 -0.001 0.000 1.273 315 N CA -0.137 52.914 53.050 0.001 0.000 1.022 315 N CB -0.503 37.985 38.487 0.001 0.000 1.334 315 N HN -0.159 nan 8.380 nan 0.000 0.519 316 S N 0.014 115.713 115.700 -0.002 0.000 2.554 316 S HA 0.223 4.693 4.470 -0.000 0.000 0.278 316 S C 1.310 175.908 174.600 -0.003 0.000 1.242 316 S CA -0.611 57.587 58.200 -0.003 0.000 1.051 316 S CB 1.191 64.388 63.200 -0.005 0.000 0.986 316 S HN 0.382 nan 8.310 nan 0.000 0.502 317 K N 3.988 124.387 120.400 -0.001 0.000 2.002 317 K HA 0.037 4.357 4.320 -0.000 0.000 0.209 317 K C 1.893 178.497 176.600 0.007 0.000 1.048 317 K CA 1.719 58.006 56.287 0.001 0.000 0.930 317 K CB -0.802 31.699 32.500 0.001 0.000 0.714 317 K HN 0.722 nan 8.250 nan 0.000 0.438 318 L N 0.418 121.645 121.223 0.007 0.000 2.081 318 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 318 L C 2.404 179.292 176.870 0.030 0.000 1.080 318 L CA 1.279 56.128 54.840 0.015 0.000 0.754 318 L CB -0.259 41.801 42.059 0.003 0.000 0.893 318 L HN 0.360 nan 8.230 nan 0.000 0.433 319 L N -0.420 120.809 121.223 0.011 0.000 2.027 319 L HA -0.255 4.085 4.340 -0.000 0.000 0.206 319 L C 2.603 179.493 176.870 0.034 0.000 1.074 319 L CA 1.504 56.353 54.840 0.014 0.000 0.745 319 L CB -0.220 41.825 42.059 -0.023 0.000 0.898 319 L HN 0.249 nan 8.230 nan 0.000 0.433 320 K N -0.258 120.144 120.400 0.003 0.000 2.152 320 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 320 K C 1.810 178.413 176.600 0.006 0.000 1.048 320 K CA 1.499 57.780 56.287 -0.009 0.000 0.933 320 K CB -0.070 32.423 32.500 -0.011 0.000 0.721 320 K HN 0.495 nan 8.250 nan 0.000 0.447 321 E N -0.074 120.143 120.200 0.028 0.000 2.072 321 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 321 E C 1.865 178.490 176.600 0.042 0.000 0.985 321 E CA 1.022 57.440 56.400 0.030 0.000 0.801 321 E CB -0.179 29.543 29.700 0.037 0.000 0.750 321 E HN 0.326 nan 8.360 nan 0.000 0.452 322 Y N 2.216 122.485 120.300 -0.052 0.000 2.145 322 Y HA -0.200 4.349 4.550 -0.000 0.000 0.286 322 Y C 1.927 177.788 175.900 -0.065 0.000 1.145 322 Y CA 1.574 59.637 58.100 -0.061 0.000 1.148 322 Y CB 0.083 38.496 38.460 -0.078 0.000 0.981 322 Y HN -0.191 nan 8.280 nan 0.000 0.507 323 K N -0.090 120.221 120.400 -0.149 0.000 2.148 323 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 323 K C 2.220 178.832 176.600 0.020 0.000 1.050 323 K CA 1.459 57.661 56.287 -0.142 0.000 0.942 323 K CB -0.372 32.078 32.500 -0.084 0.000 0.724 323 K HN 0.495 nan 8.250 nan 0.000 0.446 324 S N 0.847 116.539 115.700 -0.013 0.000 2.507 324 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 324 S C 1.744 176.343 174.600 -0.002 0.000 0.988 324 S CA 0.748 58.960 58.200 0.019 0.000 0.944 324 S CB -0.084 63.115 63.200 -0.002 0.000 0.762 324 S HN 0.307 nan 8.310 nan 0.000 0.526 325 Q N 0.003 119.747 119.800 -0.094 0.000 2.245 325 Q HA 0.211 4.551 4.340 -0.000 0.000 0.201 325 Q C -0.147 175.772 176.000 -0.135 0.000 0.955 325 Q CA 0.325 56.054 55.803 -0.123 0.000 0.870 325 Q CB 0.000 28.623 28.738 -0.192 0.000 0.945 325 Q HN 0.418 nan 8.270 nan 0.000 0.461 326 L N 0.826 121.946 121.223 -0.172 0.000 2.305 326 L HA 0.116 4.456 4.340 -0.000 0.000 0.281 326 L C 0.834 177.752 176.870 0.079 0.000 1.085 326 L CA 0.389 55.111 54.840 -0.197 0.000 0.813 326 L CB 0.864 42.584 42.059 -0.564 0.000 1.157 326 L HN 0.141 nan 8.230 nan 0.000 0.436 327 I N 1.193 121.820 120.570 0.094 0.000 3.345 327 I HA 0.186 4.356 4.170 -0.000 0.000 0.258 327 I C 0.737 176.977 176.117 0.205 0.000 1.134 327 I CA 0.582 61.992 61.300 0.183 0.000 1.457 327 I CB 0.343 38.397 38.000 0.091 0.000 1.425 327 I HN 0.678 nan 8.210 nan 0.000 0.461 328 E N 0.165 120.453 120.200 0.147 0.000 2.408 328 E HA 0.470 4.820 4.350 -0.000 0.000 0.275 328 E C -1.164 175.510 176.600 0.124 0.000 0.935 328 E CA -0.680 55.767 56.400 0.079 0.000 0.775 328 E CB 1.538 31.250 29.700 0.020 0.000 1.277 328 E HN -0.022 nan 8.360 nan 0.000 0.455 329 L N 2.807 124.007 121.223 -0.039 0.000 2.467 329 L HA 0.167 4.507 4.340 -0.000 0.000 0.270 329 L C 0.609 177.521 176.870 0.070 0.000 1.205 329 L CA -0.413 54.432 54.840 0.008 0.000 0.828 329 L CB -0.003 41.951 42.059 -0.174 0.000 1.101 329 L HN 0.612 nan 8.230 nan 0.000 0.479 330 N N 1.187 119.950 118.700 0.105 0.000 2.379 330 N HA 0.073 4.813 4.740 -0.000 0.000 0.260 330 N C 0.701 176.245 175.510 0.057 0.000 1.254 330 N CA -0.548 52.537 53.050 0.058 0.000 0.958 330 N CB 0.559 39.075 38.487 0.048 0.000 1.208 330 N HN 0.533 nan 8.380 nan 0.000 0.532 331 I N -0.199 120.399 120.570 0.047 0.000 2.151 331 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 331 I C 1.607 177.780 176.117 0.095 0.000 1.080 331 I CA 1.783 63.131 61.300 0.079 0.000 1.339 331 I CB -0.575 37.461 38.000 0.059 0.000 1.039 331 I HN 0.636 nan 8.210 nan 0.000 0.409 332 E N 0.258 120.478 120.200 0.033 0.000 2.085 332 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 332 E C 2.209 178.739 176.600 -0.116 0.000 0.994 332 E CA 1.638 58.024 56.400 -0.022 0.000 0.801 332 E CB -0.361 29.316 29.700 -0.039 0.000 0.743 332 E HN 0.646 nan 8.360 nan 0.000 0.453 333 Q N -0.752 118.968 119.800 -0.134 0.000 2.119 333 Q HA -0.134 4.206 4.340 -0.000 0.000 0.201 333 Q C 1.990 177.992 176.000 0.004 0.000 0.972 333 Q CA 1.149 56.801 55.803 -0.251 0.000 0.847 333 Q CB -0.246 28.375 28.738 -0.196 0.000 0.903 333 Q HN 0.281 nan 8.270 nan 0.000 0.433 334 F N 2.075 121.994 119.950 -0.053 0.000 2.084 334 F HA -0.158 4.369 4.527 -0.000 0.000 0.296 334 F C 1.946 177.752 175.800 0.010 0.000 1.111 334 F CA 1.597 59.590 58.000 -0.012 0.000 1.224 334 F CB -0.012 38.977 39.000 -0.018 0.000 0.991 334 F HN -0.009 nan 8.300 nan 0.000 0.471 335 E N 0.328 120.548 120.200 0.032 0.000 2.051 335 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 335 E C 2.371 178.886 176.600 -0.141 0.000 0.991 335 E CA 1.147 57.521 56.400 -0.044 0.000 0.799 335 E CB -0.569 29.166 29.700 0.058 0.000 0.748 335 E HN 0.491 nan 8.360 nan 0.000 0.449 336 A N 1.503 124.187 122.820 -0.226 0.000 1.902 336 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 336 A C 2.491 179.976 177.584 -0.165 0.000 1.181 336 A CA 1.741 53.517 52.037 -0.436 0.000 0.623 336 A CB -1.318 17.155 19.000 -0.878 0.000 0.818 336 A HN 0.362 nan 8.150 nan 0.000 0.443 337 G N 0.430 109.193 108.800 -0.061 0.000 2.505 337 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 337 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 337 G C 1.408 176.255 174.900 -0.088 0.000 1.145 337 G CA 1.278 46.382 45.100 0.007 0.000 0.761 337 G HN 0.389 nan 8.290 nan 0.000 0.571 338 I N 1.767 122.233 120.570 -0.172 0.000 2.163 338 I HA -0.143 4.027 4.170 -0.000 0.000 0.243 338 I C 3.035 179.160 176.117 0.013 0.000 1.085 338 I CA 1.600 62.873 61.300 -0.046 0.000 1.347 338 I CB -1.600 36.357 38.000 -0.072 0.000 1.044 338 I HN 0.255 nan 8.210 nan 0.000 0.408 339 G N 0.835 109.671 108.800 0.061 0.000 2.402 339 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 339 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 339 G C 1.855 176.875 174.900 0.201 0.000 1.162 339 G CA 0.287 45.496 45.100 0.182 0.000 0.777 339 G HN 0.314 nan 8.290 nan 0.000 0.539 340 L N 0.074 121.431 121.223 0.224 0.000 2.083 340 L HA 0.037 4.377 4.340 -0.000 0.000 0.209 340 L C 2.754 179.671 176.870 0.077 0.000 1.083 340 L CA 0.651 55.669 54.840 0.296 0.000 0.752 340 L CB -0.251 42.041 42.059 0.389 0.000 0.899 340 L HN 0.188 nan 8.230 nan 0.000 0.433 341 I N -0.678 119.803 120.570 -0.147 0.000 2.546 341 I HA -0.235 3.935 4.170 -0.000 0.000 0.255 341 I C 2.209 178.085 176.117 -0.401 0.000 1.163 341 I CA 0.950 62.000 61.300 -0.417 0.000 1.457 341 I CB -0.006 37.470 38.000 -0.873 0.000 1.092 341 I HN 0.231 nan 8.210 nan 0.000 0.434 342 L N 0.105 121.145 121.223 -0.306 0.000 2.313 342 L HA -0.011 4.329 4.340 -0.000 0.000 0.214 342 L C 2.052 178.897 176.870 -0.042 0.000 1.119 342 L CA 0.860 55.572 54.840 -0.213 0.000 0.809 342 L CB -0.475 41.156 42.059 -0.713 0.000 0.933 342 L HN 0.284 nan 8.230 nan 0.000 0.449 343 G N -0.981 107.859 108.800 0.066 0.000 2.606 343 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.213 343 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.213 343 G C 0.424 175.432 174.900 0.180 0.000 2.020 343 G CA 0.112 45.369 45.100 0.263 0.000 0.814 343 G HN 0.097 nan 8.290 nan 0.000 0.685 344 D N 0.580 121.134 120.400 0.257 0.000 2.407 344 D HA 0.417 5.057 4.640 -0.000 0.000 0.208 344 D C 1.274 177.545 176.300 -0.048 0.000 1.083 344 D CA 0.129 54.209 54.000 0.133 0.000 0.844 344 D CB 0.782 41.767 40.800 0.309 0.000 0.967 344 D HN 0.355 nan 8.370 nan 0.000 0.506 345 A N 0.281 123.114 122.820 0.022 0.000 2.249 345 A HA 0.496 4.816 4.320 -0.000 0.000 0.281 345 A C -0.972 176.542 177.584 -0.117 0.000 1.127 345 A CA -0.256 51.709 52.037 -0.119 0.000 0.833 345 A CB 0.519 19.489 19.000 -0.050 0.000 1.140 345 A HN 0.136 nan 8.150 nan 0.000 0.502 346 Y N -0.421 119.647 120.300 -0.387 0.000 2.362 346 Y HA 0.577 5.128 4.550 0.000 0.000 0.326 346 Y C -1.293 174.396 175.900 -0.351 0.000 1.083 346 Y CA -1.106 56.805 58.100 -0.315 0.000 1.073 346 Y CB 1.089 39.389 38.460 -0.265 0.000 1.211 346 Y HN 0.669 nan 8.280 nan 0.000 0.433 347 I N 8.407 128.616 120.570 -0.602 0.000 2.404 347 I HA 0.631 4.801 4.170 -0.000 0.000 0.293 347 I C -1.060 174.686 176.117 -0.618 0.000 0.992 347 I CA -0.601 60.341 61.300 -0.597 0.000 1.149 347 I CB 0.546 38.306 38.000 -0.400 0.000 1.315 347 I HN 0.859 nan 8.210 nan 0.000 0.446 348 R N 4.362 124.564 120.500 -0.498 0.000 2.799 348 R HA 0.723 5.063 4.340 -0.000 0.000 0.270 348 R C -1.636 174.547 176.300 -0.194 0.000 1.010 348 R CA -0.818 55.091 56.100 -0.319 0.000 0.916 348 R CB 1.812 31.752 30.300 -0.600 0.000 1.228 348 R HN 0.481 nan 8.270 nan 0.000 0.469 349 S N -0.802 114.690 115.700 -0.347 0.000 2.570 349 S HA 0.512 4.982 4.470 -0.000 0.000 0.286 349 S C -0.170 174.254 174.600 -0.293 0.000 1.099 349 S CA -0.820 57.012 58.200 -0.614 0.000 0.913 349 S CB 1.750 64.232 63.200 -1.197 0.000 1.085 349 S HN 0.725 nan 8.310 nan 0.000 0.480 350 R N 1.243 121.601 120.500 -0.236 0.000 2.469 350 R HA 0.157 4.497 4.340 -0.000 0.000 0.250 350 R C -0.531 175.701 176.300 -0.115 0.000 0.909 350 R CA 0.370 56.392 56.100 -0.131 0.000 1.050 350 R CB 0.144 30.390 30.300 -0.091 0.000 1.256 350 R HN 0.739 nan 8.270 nan 0.000 0.550 351 D N 0.546 120.856 120.400 -0.150 0.000 2.525 351 D HA 0.095 4.735 4.640 -0.000 0.000 0.229 351 D C -0.557 175.679 176.300 -0.107 0.000 1.202 351 D CA -0.371 53.564 54.000 -0.108 0.000 0.828 351 D CB 0.126 40.869 40.800 -0.095 0.000 1.008 351 D HN -0.072 nan 8.370 nan 0.000 0.493 352 E N -0.743 119.385 120.200 -0.120 0.000 2.340 352 E HA -0.099 4.251 4.350 -0.000 0.000 0.240 352 E C 1.214 177.768 176.600 -0.077 0.000 1.154 352 E CA 0.674 57.024 56.400 -0.082 0.000 0.717 352 E CB -1.837 27.839 29.700 -0.040 0.000 1.250 352 E HN 0.576 nan 8.360 nan 0.000 0.386 353 G N -0.978 107.717 108.800 -0.174 0.000 2.213 353 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.236 353 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.236 353 G C 1.017 175.905 174.900 -0.020 0.000 0.991 353 G CA 0.452 45.517 45.100 -0.059 0.000 0.629 353 G HN 0.345 nan 8.290 nan 0.000 0.517 354 K N 0.386 120.741 120.400 -0.075 0.000 2.026 354 K HA 0.071 4.391 4.320 -0.000 0.000 0.208 354 K C 1.447 178.041 176.600 -0.010 0.000 1.048 354 K CA 1.738 58.008 56.287 -0.028 0.000 0.929 354 K CB -0.215 32.260 32.500 -0.041 0.000 0.713 354 K HN 0.715 nan 8.250 nan 0.000 0.439 355 T N -2.594 111.902 114.554 -0.097 0.000 2.883 355 T HA 0.536 4.886 4.350 -0.000 0.000 0.296 355 T C -1.135 173.444 174.700 -0.202 0.000 1.117 355 T CA -0.942 61.148 62.100 -0.016 0.000 1.006 355 T CB 1.388 70.266 68.868 0.016 0.000 1.191 355 T HN 0.003 nan 8.240 nan 0.000 0.508 356 Y N -0.473 119.859 120.300 0.054 0.000 2.553 356 Y HA 0.660 5.209 4.550 -0.000 0.000 0.347 356 Y C 0.366 176.172 175.900 -0.157 0.000 1.019 356 Y CA -0.883 57.187 58.100 -0.051 0.000 1.032 356 Y CB 2.100 40.532 38.460 -0.046 0.000 1.284 356 Y HN 1.258 nan 8.280 nan 0.000 0.466 357 C N 0.988 120.161 119.300 -0.212 0.000 3.044 357 C HA 0.900 5.360 4.460 -0.000 0.000 0.315 357 C C -0.973 173.596 174.990 -0.702 0.000 1.320 357 C CA -1.175 57.512 59.018 -0.551 0.000 1.582 357 C CB 1.192 28.743 27.740 -0.316 0.000 2.039 357 C HN 0.842 nan 8.230 nan 0.000 0.466 358 M N 1.966 121.017 119.600 -0.915 0.000 2.383 358 M HA 0.445 4.924 4.480 -0.000 0.000 0.325 358 M C -0.668 175.078 176.300 -0.923 0.000 1.092 358 M CA -0.059 54.672 55.300 -0.948 0.000 0.961 358 M CB 1.985 33.910 32.600 -1.126 0.000 1.672 358 M HN 0.753 nan 8.290 nan 0.000 0.438 359 Q N 2.604 121.920 119.800 -0.807 0.000 2.316 359 Q HA 0.599 4.938 4.340 -0.000 0.000 0.264 359 Q C -1.622 173.966 176.000 -0.686 0.000 0.987 359 Q CA -0.339 55.145 55.803 -0.531 0.000 0.852 359 Q CB 2.249 30.904 28.738 -0.138 0.000 1.287 359 Q HN 0.523 nan 8.270 nan 0.000 0.448 360 F N 0.859 120.709 119.950 -0.166 0.000 2.508 360 F HA 0.488 5.015 4.527 0.000 0.000 0.325 360 F C 0.117 175.743 175.800 -0.290 0.000 1.090 360 F CA -0.755 57.047 58.000 -0.330 0.000 0.945 360 F CB 1.944 40.850 39.000 -0.157 0.000 1.156 360 F HN 0.443 nan 8.300 nan 0.000 0.463 361 E N 2.923 122.891 120.200 -0.386 0.000 2.349 361 E HA 0.275 4.625 4.350 -0.000 0.000 0.290 361 E C -2.115 174.322 176.600 -0.271 0.000 0.901 361 E CA -0.502 55.800 56.400 -0.163 0.000 0.800 361 E CB 1.279 30.917 29.700 -0.103 0.000 1.303 361 E HN 0.571 nan 8.360 nan 0.000 0.397 362 W N 3.368 124.812 121.300 0.240 0.000 3.062 362 W HA 0.304 4.964 4.660 0.000 0.000 0.336 362 W C 0.658 177.327 176.519 0.250 0.000 1.224 362 W CA -0.653 56.837 57.345 0.241 0.000 1.159 362 W CB 1.908 31.547 29.460 0.298 0.000 1.454 362 W HN 0.606 nan 8.180 nan 0.000 0.569 363 K N 1.025 121.704 120.400 0.466 0.000 2.098 363 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 363 K C 0.704 177.524 176.600 0.367 0.000 1.051 363 K CA 0.787 57.279 56.287 0.340 0.000 0.957 363 K CB -0.083 32.545 32.500 0.214 0.000 0.738 363 K HN 0.200 nan 8.250 nan 0.000 0.447 364 N N 2.125 121.010 118.700 0.309 0.000 2.406 364 N HA -0.066 4.674 4.740 -0.000 0.000 0.265 364 N C 0.378 175.982 175.510 0.155 0.000 1.203 364 N CA 0.391 53.554 53.050 0.190 0.000 0.945 364 N CB 1.296 39.852 38.487 0.114 0.000 1.165 364 N HN 0.204 nan 8.380 nan 0.000 0.485 365 K N 3.843 124.266 120.400 0.039 0.000 2.097 365 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 365 K C 1.653 178.147 176.600 -0.177 0.000 1.050 365 K CA 1.343 57.479 56.287 -0.252 0.000 0.938 365 K CB -0.054 32.046 32.500 -0.667 0.000 0.718 365 K HN 0.562 nan 8.250 nan 0.000 0.442 366 A N 0.370 123.136 122.820 -0.090 0.000 1.908 366 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 366 A C 2.096 179.671 177.584 -0.016 0.000 1.181 366 A CA 1.615 53.619 52.037 -0.055 0.000 0.627 366 A CB -0.975 18.008 19.000 -0.028 0.000 0.818 366 A HN 0.590 nan 8.150 nan 0.000 0.445 367 Y N -0.394 119.793 120.300 -0.189 0.000 2.200 367 Y HA -0.165 4.385 4.550 -0.000 0.000 0.290 367 Y C 2.292 178.010 175.900 -0.303 0.000 1.137 367 Y CA 2.015 59.930 58.100 -0.309 0.000 1.163 367 Y CB -0.466 37.689 38.460 -0.508 0.000 0.988 367 Y HN 0.364 nan 8.280 nan 0.000 0.518 368 M N 0.462 119.921 119.600 -0.235 0.000 2.108 368 M HA -0.200 4.280 4.480 -0.000 0.000 0.261 368 M C 1.578 177.798 176.300 -0.132 0.000 1.066 368 M CA 2.138 57.377 55.300 -0.102 0.000 1.107 368 M CB -0.727 31.966 32.600 0.154 0.000 1.356 368 M HN 0.169 nan 8.290 nan 0.000 0.406 369 D N -1.309 119.016 120.400 -0.125 0.000 2.117 369 D HA -0.203 4.437 4.640 -0.000 0.000 0.197 369 D C 1.968 178.227 176.300 -0.069 0.000 0.987 369 D CA 1.631 55.573 54.000 -0.097 0.000 0.829 369 D CB -0.552 40.186 40.800 -0.103 0.000 0.961 369 D HN 0.602 nan 8.370 nan 0.000 0.460 370 H N 0.571 119.544 119.070 -0.161 0.000 2.352 370 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 370 H C 1.986 177.233 175.328 -0.135 0.000 1.097 370 H CA 1.490 57.464 56.048 -0.124 0.000 1.311 370 H CB -0.088 29.610 29.762 -0.107 0.000 1.377 370 H HN -0.092 nan 8.280 nan 0.000 0.504 371 V N -1.000 118.780 119.914 -0.223 0.000 2.379 371 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 371 V C 2.765 178.776 176.094 -0.138 0.000 1.044 371 V CA 1.515 63.679 62.300 -0.226 0.000 1.036 371 V CB -0.571 30.984 31.823 -0.447 0.000 0.664 371 V HN 0.651 nan 8.190 nan 0.000 0.453 372 C N -0.396 118.814 119.300 -0.150 0.000 2.413 372 C HA -0.143 4.317 4.460 -0.000 0.000 0.277 372 C C 2.647 177.652 174.990 0.025 0.000 1.265 372 C CA 1.033 60.031 59.018 -0.033 0.000 1.752 372 C CB -1.019 26.716 27.740 -0.009 0.000 1.998 372 C HN 0.575 nan 8.230 nan 0.000 0.489 373 L N 0.482 121.677 121.223 -0.048 0.000 2.027 373 L HA -0.059 4.281 4.340 -0.000 0.000 0.206 373 L C 2.278 179.107 176.870 -0.069 0.000 1.074 373 L CA 1.568 56.375 54.840 -0.055 0.000 0.745 373 L CB -0.964 41.034 42.059 -0.102 0.000 0.898 373 L HN 0.245 nan 8.230 nan 0.000 0.433 374 L N -0.919 120.214 121.223 -0.149 0.000 2.043 374 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 374 L C 1.178 177.907 176.870 -0.236 0.000 1.075 374 L CA 1.905 56.600 54.840 -0.241 0.000 0.752 374 L CB -0.707 41.144 42.059 -0.346 0.000 0.891 374 L HN 0.390 nan 8.230 nan 0.000 0.432 375 Y N -0.965 119.377 120.300 0.071 0.000 2.756 375 Y HA 0.119 4.669 4.550 0.000 0.000 0.300 375 Y C 1.660 177.716 175.900 0.260 0.000 1.113 375 Y CA -0.246 58.023 58.100 0.281 0.000 1.291 375 Y CB -0.409 38.228 38.460 0.296 0.000 1.175 375 Y HN 0.176 nan 8.280 nan 0.000 0.534 376 D N 1.398 121.917 120.400 0.200 0.000 2.204 376 D HA -0.299 4.341 4.640 -0.000 0.000 0.189 376 D C 1.729 178.097 176.300 0.114 0.000 1.006 376 D CA 2.289 56.362 54.000 0.121 0.000 0.855 376 D CB 0.129 40.956 40.800 0.045 0.000 0.946 376 D HN 0.619 nan 8.370 nan 0.000 0.448 377 Q N -1.518 118.285 119.800 0.005 0.000 2.439 377 Q HA -0.115 4.225 4.340 -0.000 0.000 0.211 377 Q C 1.521 177.448 176.000 -0.122 0.000 0.978 377 Q CA 1.172 56.904 55.803 -0.119 0.000 0.897 377 Q CB -0.585 27.899 28.738 -0.423 0.000 0.956 377 Q HN 0.498 nan 8.270 nan 0.000 0.483 378 W N -0.092 121.276 121.300 0.113 0.000 3.058 378 W HA 0.355 5.015 4.660 0.000 0.000 0.306 378 W C -0.269 176.049 176.519 -0.335 0.000 1.188 378 W CA -0.502 56.668 57.345 -0.292 0.000 1.651 378 W CB 0.884 30.277 29.460 -0.111 0.000 1.051 378 W HN -0.223 nan 8.180 nan 0.000 0.592 379 V N 2.319 122.351 119.914 0.197 0.000 2.328 379 V HA 0.093 4.213 4.120 -0.000 0.000 0.278 379 V C 0.726 176.936 176.094 0.194 0.000 1.021 379 V CA -0.416 61.991 62.300 0.178 0.000 0.838 379 V CB 1.391 33.330 31.823 0.193 0.000 0.999 379 V HN -0.072 nan 8.190 nan 0.000 0.447 380 L N 3.581 124.941 121.223 0.228 0.000 2.179 380 L HA 0.144 4.484 4.340 -0.000 0.000 0.208 380 L C 1.161 178.105 176.870 0.123 0.000 1.096 380 L CA 1.380 56.332 54.840 0.187 0.000 0.779 380 L CB -0.101 42.092 42.059 0.223 0.000 0.922 380 L HN 0.656 nan 8.230 nan 0.000 0.443 381 S N -1.675 114.103 115.700 0.131 0.000 2.638 381 S HA 0.626 5.096 4.470 -0.000 0.000 0.302 381 S C -2.321 172.354 174.600 0.124 0.000 1.096 381 S CA -1.035 57.234 58.200 0.115 0.000 0.953 381 S CB 1.693 64.962 63.200 0.116 0.000 1.107 381 S HN -0.112 nan 8.310 nan 0.000 0.503 382 P HA 0.354 nan 4.420 nan 0.000 0.274 382 P C -2.670 174.736 177.300 0.177 0.000 1.260 382 P CA -1.115 62.055 63.100 0.117 0.000 0.793 382 P CB -0.553 31.210 31.700 0.105 0.000 1.048 383 P HA 0.120 nan 4.420 nan 0.000 0.271 383 P C -0.862 176.733 177.300 0.491 0.000 1.216 383 P CA 0.195 63.476 63.100 0.301 0.000 0.776 383 P CB 0.171 31.998 31.700 0.212 0.000 0.881 384 H N 1.912 121.202 119.070 0.367 0.000 2.562 384 H HA 0.272 4.827 4.556 -0.000 0.000 0.314 384 H C 0.057 175.499 175.328 0.190 0.000 1.079 384 H CA -0.551 55.663 56.048 0.277 0.000 1.349 384 H CB 0.711 30.557 29.762 0.140 0.000 1.432 384 H HN 0.121 nan 8.280 nan 0.000 0.479 385 K N 4.524 124.501 120.400 -0.706 0.000 2.379 385 K HA 0.123 4.443 4.320 -0.000 0.000 0.284 385 K C -0.753 175.280 176.600 -0.945 0.000 1.044 385 K CA -0.287 55.242 56.287 -1.263 0.000 0.974 385 K CB 0.258 31.960 32.500 -1.330 0.000 0.962 385 K HN 0.631 nan 8.250 nan 0.000 0.474 386 K N 4.398 124.419 120.400 -0.633 0.000 2.367 386 K HA 0.188 4.508 4.320 -0.000 0.000 0.263 386 K C -0.994 175.442 176.600 -0.273 0.000 1.000 386 K CA -0.441 55.655 56.287 -0.319 0.000 0.891 386 K CB 1.599 34.018 32.500 -0.135 0.000 1.117 386 K HN 0.534 nan 8.250 nan 0.000 0.443 387 E N 3.989 124.064 120.200 -0.208 0.000 2.129 387 E HA 0.274 4.624 4.350 -0.000 0.000 0.268 387 E C -0.570 175.976 176.600 -0.090 0.000 0.900 387 E CA -0.589 55.719 56.400 -0.154 0.000 0.755 387 E CB 1.512 31.125 29.700 -0.146 0.000 1.117 387 E HN 0.329 nan 8.360 nan 0.000 0.410 388 R N 1.132 121.588 120.500 -0.074 0.000 2.912 388 R HA 0.672 5.012 4.340 -0.000 0.000 0.262 388 R C -0.902 175.372 176.300 -0.043 0.000 1.057 388 R CA -1.045 55.026 56.100 -0.048 0.000 0.981 388 R CB 1.858 32.135 30.300 -0.038 0.000 1.201 388 R HN 0.165 nan 8.270 nan 0.000 0.484 389 V N 2.008 121.903 119.914 -0.032 0.000 2.483 389 V HA 0.228 4.348 4.120 -0.000 0.000 0.297 389 V C -0.045 176.034 176.094 -0.024 0.000 1.027 389 V CA -0.933 61.347 62.300 -0.033 0.000 0.855 389 V CB 1.355 33.161 31.823 -0.028 0.000 0.995 389 V HN 0.879 nan 8.190 nan 0.000 0.424 390 N N 2.705 121.381 118.700 -0.040 0.000 2.366 390 N HA 0.131 4.871 4.740 -0.000 0.000 0.277 390 N C 1.005 176.496 175.510 -0.032 0.000 1.275 390 N CA -0.295 52.736 53.050 -0.032 0.000 0.964 390 N CB 0.596 39.039 38.487 -0.073 0.000 1.167 390 N HN 0.884 nan 8.380 nan 0.000 0.568 391 H N -1.336 117.723 119.070 -0.018 0.000 2.567 391 H HA 0.099 4.655 4.556 0.001 0.000 0.276 391 H C 0.954 176.273 175.328 -0.015 0.000 1.016 391 H CA 0.686 56.725 56.048 -0.016 0.000 1.186 391 H CB -0.250 29.503 29.762 -0.015 0.000 1.351 391 H HN 0.455 nan 8.280 nan 0.000 0.605 392 L N -0.053 120.918 121.223 -0.421 0.000 2.607 392 L HA 0.322 4.662 4.340 -0.000 0.000 0.228 392 L C 1.515 178.301 176.870 -0.140 0.000 1.123 392 L CA 0.297 54.950 54.840 -0.312 0.000 0.890 392 L CB 0.195 42.051 42.059 -0.340 0.000 1.103 392 L HN 0.685 nan 8.230 nan 0.000 0.468 393 G N 0.475 109.217 108.800 -0.097 0.000 2.153 393 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.252 393 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.252 393 G C 0.087 174.952 174.900 -0.058 0.000 0.994 393 G CA -0.021 45.044 45.100 -0.057 0.000 0.698 393 G HN 0.403 nan 8.290 nan 0.000 0.521 394 N N -0.412 118.243 118.700 -0.075 0.000 2.492 394 N HA 0.547 5.287 4.740 -0.000 0.000 0.289 394 N C -0.322 175.155 175.510 -0.055 0.000 1.133 394 N CA -0.606 52.406 53.050 -0.063 0.000 0.961 394 N CB 1.825 40.269 38.487 -0.072 0.000 1.186 394 N HN 0.193 nan 8.380 nan 0.000 0.493 395 L N 2.024 123.218 121.223 -0.048 0.000 2.265 395 L HA 0.332 4.672 4.340 -0.000 0.000 0.288 395 L C -0.947 175.893 176.870 -0.050 0.000 1.058 395 L CA -0.372 54.439 54.840 -0.048 0.000 0.809 395 L CB 0.807 42.838 42.059 -0.046 0.000 1.179 395 L HN 0.209 nan 8.230 nan 0.000 0.429 396 V N 7.026 126.908 119.914 -0.054 0.000 2.378 396 V HA 0.442 4.562 4.120 -0.000 0.000 0.288 396 V C 0.203 176.255 176.094 -0.070 0.000 1.016 396 V CA -0.551 61.719 62.300 -0.050 0.000 0.840 396 V CB 1.250 33.049 31.823 -0.040 0.000 0.994 396 V HN 0.584 nan 8.190 nan 0.000 0.431 397 I N 3.936 124.463 120.570 -0.072 0.000 2.353 397 I HA 0.619 4.789 4.170 -0.000 0.000 0.293 397 I C 0.322 176.377 176.117 -0.102 0.000 0.992 397 I CA 0.219 61.441 61.300 -0.130 0.000 1.268 397 I CB 1.943 39.865 38.000 -0.130 0.000 1.387 397 I HN 0.657 nan 8.210 nan 0.000 0.478 398 T N 4.148 118.585 114.554 -0.195 0.000 2.792 398 T HA 0.556 4.905 4.350 -0.000 0.000 0.303 398 T C -2.171 172.400 174.700 -0.215 0.000 1.310 398 T CA -0.443 61.620 62.100 -0.061 0.000 1.007 398 T CB 1.111 69.986 68.868 0.013 0.000 1.335 398 T HN 0.426 nan 8.240 nan 0.000 0.504 399 W N 0.305 121.663 121.300 0.096 0.000 2.819 399 W HA 0.712 5.373 4.660 0.000 0.000 0.337 399 W C 0.283 176.882 176.519 0.133 0.000 1.077 399 W CA -0.525 56.880 57.345 0.099 0.000 1.226 399 W CB 2.029 31.567 29.460 0.130 0.000 1.419 399 W HN 0.918 nan 8.180 nan 0.000 0.502 400 G N 0.388 109.405 108.800 0.362 0.000 2.569 400 G HA2 0.937 4.897 3.960 -0.000 0.000 0.300 400 G HA3 0.937 4.897 3.960 -0.000 0.000 0.300 400 G C -1.513 173.573 174.900 0.310 0.000 1.269 400 G CA -0.573 44.694 45.100 0.278 0.000 0.959 400 G HN 0.898 nan 8.290 nan 0.000 0.478 401 A N 0.166 123.146 122.820 0.266 0.000 2.544 401 A HA 0.808 5.128 4.320 -0.000 0.000 0.291 401 A C -1.527 176.203 177.584 0.243 0.000 1.055 401 A CA -0.517 51.682 52.037 0.271 0.000 0.651 401 A CB 1.874 21.058 19.000 0.307 0.000 1.296 401 A HN 1.473 nan 8.150 nan 0.000 0.431 402 Q N -0.466 119.454 119.800 0.201 0.000 2.633 402 Q HA 0.648 4.988 4.340 -0.000 0.000 0.289 402 Q C -0.794 175.236 176.000 0.050 0.000 0.940 402 Q CA -0.068 55.773 55.803 0.064 0.000 0.785 402 Q CB 0.861 29.579 28.738 -0.034 0.000 1.467 402 Q HN 1.594 nan 8.270 nan 0.000 0.401 403 T N -1.370 113.107 114.554 -0.128 0.000 2.943 403 T HA 0.739 5.089 4.350 -0.000 0.000 0.284 403 T C 0.282 174.886 174.700 -0.160 0.000 1.015 403 T CA -0.571 61.411 62.100 -0.197 0.000 1.042 403 T CB 0.317 68.926 68.868 -0.431 0.000 1.055 403 T HN 0.426 nan 8.240 nan 0.000 0.500 404 F N -0.026 120.037 119.950 0.189 0.000 2.403 404 F HA 0.498 5.025 4.527 -0.000 0.000 0.320 404 F C 0.744 176.643 175.800 0.165 0.000 1.176 404 F CA -1.754 56.349 58.000 0.172 0.000 1.206 404 F CB 0.205 39.360 39.000 0.259 0.000 1.235 404 F HN 0.780 nan 8.300 nan 0.000 0.565 405 K N 1.795 122.439 120.400 0.406 0.000 2.339 405 K HA 0.240 4.560 4.320 -0.000 0.000 0.286 405 K C -1.062 175.863 176.600 0.543 0.000 1.050 405 K CA -0.320 56.148 56.287 0.301 0.000 0.956 405 K CB 0.581 33.151 32.500 0.116 0.000 0.990 405 K HN 0.913 nan 8.250 nan 0.000 0.475 406 H N 2.281 121.662 119.070 0.518 0.000 2.930 406 H HA -0.007 4.549 4.556 -0.000 0.000 0.371 406 H C 0.110 175.637 175.328 0.331 0.000 1.169 406 H CA -0.471 55.871 56.048 0.489 0.000 1.157 406 H CB 2.271 32.471 29.762 0.729 0.000 1.789 406 H HN 0.859 nan 8.280 nan 0.000 0.547 407 Q N 2.698 122.558 119.800 0.100 0.000 2.437 407 Q HA 0.023 4.363 4.340 -0.000 0.000 0.210 407 Q C 1.155 177.301 176.000 0.242 0.000 0.972 407 Q CA 1.464 57.364 55.803 0.161 0.000 0.903 407 Q CB 0.098 28.856 28.738 0.032 0.000 0.967 407 Q HN 0.532 nan 8.270 nan 0.000 0.486 408 A N 0.324 123.403 122.820 0.431 0.000 2.019 408 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 408 A C 1.358 178.768 177.584 -0.290 0.000 1.164 408 A CA 0.861 52.883 52.037 -0.024 0.000 0.644 408 A CB -0.634 18.131 19.000 -0.391 0.000 0.805 408 A HN 0.512 nan 8.150 nan 0.000 0.449 409 F N 0.279 120.215 119.950 -0.024 0.000 2.615 409 F HA 0.001 4.528 4.527 0.000 0.000 0.297 409 F C 1.778 177.553 175.800 -0.042 0.000 1.124 409 F CA 0.716 58.666 58.000 -0.083 0.000 1.451 409 F CB -0.443 38.497 39.000 -0.100 0.000 1.103 409 F HN 0.176 nan 8.300 nan 0.000 0.569 410 N N 0.436 119.245 118.700 0.181 0.000 2.348 410 N HA -0.181 4.559 4.740 -0.000 0.000 0.185 410 N C 1.806 177.315 175.510 -0.001 0.000 1.019 410 N CA 0.855 53.970 53.050 0.109 0.000 0.880 410 N CB -0.245 38.347 38.487 0.175 0.000 0.965 410 N HN 0.245 nan 8.380 nan 0.000 0.437 411 K N 0.326 120.738 120.400 0.020 0.000 2.097 411 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 411 K C 1.641 178.289 176.600 0.080 0.000 1.050 411 K CA 0.713 57.018 56.287 0.031 0.000 0.938 411 K CB 0.030 32.545 32.500 0.026 0.000 0.718 411 K HN 0.154 nan 8.250 nan 0.000 0.442 412 L N 0.045 121.317 121.223 0.081 0.000 2.022 412 L HA -0.065 4.275 4.340 -0.000 0.000 0.204 412 L C 2.569 179.424 176.870 -0.026 0.000 1.076 412 L CA 1.040 55.902 54.840 0.037 0.000 0.749 412 L CB -0.610 41.454 42.059 0.009 0.000 0.903 412 L HN 0.190 nan 8.230 nan 0.000 0.439 413 A N 0.670 123.371 122.820 -0.200 0.000 1.929 413 A HA -0.341 3.979 4.320 -0.000 0.000 0.221 413 A C 1.907 179.332 177.584 -0.266 0.000 1.211 413 A CA 2.717 54.489 52.037 -0.443 0.000 0.657 413 A CB -1.303 16.873 19.000 -1.373 0.000 0.827 413 A HN 0.619 nan 8.150 nan 0.000 0.462 414 N N -0.535 118.035 118.700 -0.217 0.000 2.443 414 N HA -0.033 4.707 4.740 -0.000 0.000 0.184 414 N C 1.319 176.746 175.510 -0.139 0.000 1.037 414 N CA 0.835 53.808 53.050 -0.129 0.000 0.896 414 N CB -0.219 38.220 38.487 -0.079 0.000 0.959 414 N HN 0.516 nan 8.380 nan 0.000 0.442 415 L N -1.127 119.978 121.223 -0.198 0.000 2.446 415 L HA 0.065 4.405 4.340 -0.000 0.000 0.219 415 L C 0.836 177.402 176.870 -0.506 0.000 1.116 415 L CA 0.592 55.193 54.840 -0.399 0.000 0.844 415 L CB 0.060 41.726 42.059 -0.655 0.000 0.970 415 L HN 0.156 nan 8.230 nan 0.000 0.457 416 F N -0.485 119.361 119.950 -0.174 0.000 2.549 416 F HA 0.255 4.782 4.527 -0.000 0.000 0.275 416 F C 1.080 176.817 175.800 -0.105 0.000 0.990 416 F CA -0.526 57.388 58.000 -0.143 0.000 1.274 416 F CB 0.424 39.333 39.000 -0.152 0.000 1.064 416 F HN -0.251 nan 8.300 nan 0.000 0.715 417 I N 1.511 122.134 120.570 0.088 0.000 2.312 417 I HA 0.448 4.618 4.170 -0.000 0.000 0.291 417 I C -0.983 175.158 176.117 0.041 0.000 1.031 417 I CA -0.741 60.590 61.300 0.052 0.000 1.293 417 I CB 0.754 38.773 38.000 0.032 0.000 1.403 417 I HN -0.306 nan 8.210 nan 0.000 0.484 418 V N 5.663 125.608 119.914 0.053 0.000 2.409 418 V HA 0.328 4.448 4.120 -0.000 0.000 0.291 418 V C 0.324 176.451 176.094 0.056 0.000 1.020 418 V CA -0.629 61.698 62.300 0.046 0.000 0.848 418 V CB 1.061 32.903 31.823 0.032 0.000 0.990 418 V HN 0.891 nan 8.190 nan 0.000 0.430 419 N N 3.921 122.654 118.700 0.056 0.000 2.740 419 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 419 N C 0.354 175.902 175.510 0.063 0.000 1.062 419 N CA 1.104 54.186 53.050 0.054 0.000 0.704 419 N CB -0.963 37.551 38.487 0.044 0.000 0.968 419 N HN 0.978 nan 8.380 nan 0.000 0.547 420 N N -0.489 118.261 118.700 0.083 0.000 2.568 420 N HA -0.243 4.497 4.740 -0.000 0.000 0.277 420 N C -0.865 174.697 175.510 0.086 0.000 1.200 420 N CA 2.007 55.111 53.050 0.091 0.000 0.702 420 N CB -0.570 37.958 38.487 0.068 0.000 0.889 420 N HN 0.844 nan 8.380 nan 0.000 0.546 421 K N -0.456 120.000 120.400 0.094 0.000 2.726 421 K HA 0.040 4.359 4.320 -0.000 0.000 0.301 421 K C -1.053 175.604 176.600 0.096 0.000 1.202 421 K CA -0.886 55.456 56.287 0.092 0.000 1.074 421 K CB 0.287 32.833 32.500 0.077 0.000 1.395 421 K HN 0.141 nan 8.250 nan 0.000 0.428 422 K N 2.882 123.348 120.400 0.109 0.000 2.436 422 K HA 0.119 4.439 4.320 -0.000 0.000 0.282 422 K C -1.058 175.614 176.600 0.120 0.000 1.044 422 K CA 0.661 57.022 56.287 0.123 0.000 1.028 422 K CB 0.575 33.152 32.500 0.128 0.000 0.919 422 K HN 0.640 nan 8.250 nan 0.000 0.474 423 T N 5.045 119.665 114.554 0.110 0.000 2.912 423 T HA 0.371 4.721 4.350 -0.000 0.000 0.299 423 T C -0.653 174.051 174.700 0.008 0.000 1.052 423 T CA -0.770 61.361 62.100 0.051 0.000 0.996 423 T CB 0.962 69.857 68.868 0.046 0.000 1.070 423 T HN 0.367 nan 8.240 nan 0.000 0.465 424 I N 4.065 124.585 120.570 -0.083 0.000 2.291 424 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 424 I C -2.344 173.753 176.117 -0.033 0.000 1.050 424 I CA -3.009 58.211 61.300 -0.132 0.000 1.245 424 I CB 0.271 38.099 38.000 -0.287 0.000 1.405 424 I HN 0.270 nan 8.210 nan 0.000 0.478 425 P HA 0.151 nan 4.420 nan 0.000 0.274 425 P C -0.118 176.945 177.300 -0.396 0.000 1.231 425 P CA -0.437 62.535 63.100 -0.213 0.000 0.790 425 P CB 0.669 32.248 31.700 -0.201 0.000 0.951 426 N N 2.467 120.684 118.700 -0.806 0.000 2.416 426 N HA -0.030 4.710 4.740 -0.000 0.000 0.246 426 N C 0.441 175.716 175.510 -0.392 0.000 1.260 426 N CA 0.601 53.037 53.050 -1.023 0.000 0.897 426 N CB -0.327 37.499 38.487 -1.102 0.000 1.110 426 N HN 0.329 nan 8.380 nan 0.000 0.439 427 N N -0.113 118.447 118.700 -0.233 0.000 2.828 427 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 427 N C 0.692 176.152 175.510 -0.084 0.000 1.044 427 N CA 0.933 53.909 53.050 -0.124 0.000 0.851 427 N CB -1.285 37.121 38.487 -0.134 0.000 1.136 427 N HN 0.594 nan 8.380 nan 0.000 0.572 428 L N 0.437 121.621 121.223 -0.065 0.000 2.017 428 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 428 L C 2.059 178.974 176.870 0.075 0.000 1.073 428 L CA 1.676 56.525 54.840 0.016 0.000 0.745 428 L CB -0.311 41.673 42.059 -0.124 0.000 0.894 428 L HN 0.100 nan 8.230 nan 0.000 0.432 429 V N -0.107 119.850 119.914 0.070 0.000 2.261 429 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 429 V C 2.561 178.708 176.094 0.089 0.000 1.047 429 V CA 2.097 64.485 62.300 0.145 0.000 1.015 429 V CB -0.739 31.214 31.823 0.216 0.000 0.642 429 V HN 0.460 nan 8.190 nan 0.000 0.446 430 E N 0.638 120.843 120.200 0.008 0.000 2.130 430 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 430 E C 2.015 178.528 176.600 -0.145 0.000 0.998 430 E CA 1.585 57.943 56.400 -0.070 0.000 0.806 430 E CB -0.277 29.375 29.700 -0.080 0.000 0.738 430 E HN 0.555 nan 8.360 nan 0.000 0.459 431 N N -1.313 117.236 118.700 -0.252 0.000 2.395 431 N HA -0.012 4.728 4.740 -0.000 0.000 0.175 431 N C 0.642 175.719 175.510 -0.720 0.000 1.029 431 N CA 0.858 53.559 53.050 -0.581 0.000 0.897 431 N CB 0.307 38.219 38.487 -0.958 0.000 0.991 431 N HN 0.321 nan 8.380 nan 0.000 0.441 432 Y N -0.851 119.482 120.300 0.055 0.000 2.437 432 Y HA 0.345 4.895 4.550 -0.000 0.000 0.266 432 Y C 0.149 176.118 175.900 0.115 0.000 1.077 432 Y CA -0.711 57.457 58.100 0.112 0.000 1.235 432 Y CB 0.594 39.113 38.460 0.098 0.000 1.303 432 Y HN -0.162 nan 8.280 nan 0.000 0.536 433 L N 3.283 124.659 121.223 0.254 0.000 2.407 433 L HA 0.244 4.584 4.340 -0.000 0.000 0.282 433 L C 0.664 177.744 176.870 0.351 0.000 1.110 433 L CA 0.142 55.150 54.840 0.280 0.000 0.863 433 L CB -0.013 42.249 42.059 0.340 0.000 1.207 433 L HN 0.246 nan 8.230 nan 0.000 0.454 434 T N 1.652 116.360 114.554 0.257 0.000 2.884 434 T HA 0.503 4.853 4.350 -0.000 0.000 0.277 434 T C -1.883 172.908 174.700 0.150 0.000 0.976 434 T CA -1.728 60.527 62.100 0.257 0.000 0.956 434 T CB 1.182 70.143 68.868 0.155 0.000 1.113 434 T HN 0.293 nan 8.240 nan 0.000 0.554 435 P HA -0.011 nan 4.420 nan 0.000 0.218 435 P C 1.824 178.950 177.300 -0.290 0.000 1.149 435 P CA 0.892 63.945 63.100 -0.080 0.000 0.817 435 P CB -0.062 31.683 31.700 0.076 0.000 0.785 436 M N -0.869 118.443 119.600 -0.480 0.000 2.117 436 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 436 M C 1.859 178.031 176.300 -0.214 0.000 1.065 436 M CA 1.841 56.593 55.300 -0.914 0.000 1.114 436 M CB -0.339 31.856 32.600 -0.674 0.000 1.361 436 M HN -0.160 nan 8.290 nan 0.000 0.408 437 S N 0.919 116.586 115.700 -0.055 0.000 2.368 437 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 437 S C 1.638 176.370 174.600 0.219 0.000 1.030 437 S CA 1.342 59.601 58.200 0.099 0.000 0.999 437 S CB -0.487 62.779 63.200 0.110 0.000 0.844 437 S HN 0.495 nan 8.310 nan 0.000 0.459 438 L N 1.776 123.070 121.223 0.118 0.000 2.083 438 L HA 0.010 4.350 4.340 -0.000 0.000 0.209 438 L C 2.281 179.236 176.870 0.142 0.000 1.083 438 L CA 1.693 56.625 54.840 0.152 0.000 0.752 438 L CB -0.991 40.963 42.059 -0.175 0.000 0.899 438 L HN 0.247 nan 8.230 nan 0.000 0.433 439 A N -1.482 121.351 122.820 0.022 0.000 1.873 439 A HA -0.222 4.098 4.320 -0.000 0.000 0.215 439 A C 2.120 179.796 177.584 0.153 0.000 1.186 439 A CA 1.759 53.813 52.037 0.029 0.000 0.616 439 A CB -1.031 17.948 19.000 -0.036 0.000 0.823 439 A HN 0.501 nan 8.150 nan 0.000 0.442 440 Y N -2.184 118.225 120.300 0.182 0.000 2.242 440 Y HA -0.198 4.352 4.550 -0.000 0.000 0.291 440 Y C 2.196 178.332 175.900 0.393 0.000 1.137 440 Y CA 1.120 59.396 58.100 0.294 0.000 1.181 440 Y CB -0.476 38.153 38.460 0.282 0.000 0.989 440 Y HN 0.622 nan 8.280 nan 0.000 0.527 441 W N 0.153 121.644 121.300 0.320 0.000 2.335 441 W HA -0.298 4.362 4.660 -0.000 0.000 0.311 441 W C 2.200 178.868 176.519 0.249 0.000 1.213 441 W CA 1.376 58.887 57.345 0.277 0.000 1.274 441 W CB -1.327 28.288 29.460 0.257 0.000 1.148 441 W HN 0.165 nan 8.180 nan 0.000 0.498 442 F N 0.991 121.042 119.950 0.168 0.000 2.134 442 F HA -0.214 4.314 4.527 0.000 0.000 0.299 442 F C 2.349 178.133 175.800 -0.027 0.000 1.097 442 F CA 2.459 60.467 58.000 0.012 0.000 1.264 442 F CB -0.673 38.353 39.000 0.043 0.000 1.001 442 F HN -0.219 nan 8.300 nan 0.000 0.479 443 M N -0.260 119.219 119.600 -0.200 0.000 2.374 443 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 443 M C 1.214 177.275 176.300 -0.399 0.000 1.067 443 M CA 1.248 56.233 55.300 -0.525 0.000 1.103 443 M CB -0.465 31.751 32.600 -0.640 0.000 1.402 443 M HN 0.102 nan 8.290 nan 0.000 0.444 444 D N 0.601 121.004 120.400 0.006 0.000 2.255 444 D HA -0.074 4.566 4.640 -0.000 0.000 0.224 444 D C 1.320 177.703 176.300 0.138 0.000 0.997 444 D CA 1.150 55.304 54.000 0.257 0.000 0.906 444 D CB -0.118 40.985 40.800 0.505 0.000 1.047 444 D HN 0.141 nan 8.370 nan 0.000 0.458 445 D N -0.002 120.493 120.400 0.158 0.000 2.348 445 D HA 0.142 4.782 4.640 -0.000 0.000 0.211 445 D C 0.902 177.158 176.300 -0.073 0.000 0.998 445 D CA 0.183 54.232 54.000 0.082 0.000 0.873 445 D CB -0.166 40.758 40.800 0.208 0.000 0.925 445 D HN 0.061 nan 8.370 nan 0.000 0.524 446 G N -0.352 108.296 108.800 -0.255 0.000 2.544 446 G HA2 0.470 4.430 3.960 -0.000 0.000 0.242 446 G HA3 0.470 4.430 3.960 -0.000 0.000 0.242 446 G C 0.339 175.073 174.900 -0.277 0.000 1.247 446 G CA 0.232 45.116 45.100 -0.360 0.000 0.840 446 G HN 0.241 nan 8.290 nan 0.000 0.578 447 G N -0.107 108.667 108.800 -0.043 0.000 2.550 447 G HA2 0.544 4.504 3.960 -0.000 0.000 0.293 447 G HA3 0.544 4.504 3.960 -0.000 0.000 0.293 447 G C -0.939 173.989 174.900 0.047 0.000 1.402 447 G CA -0.909 44.229 45.100 0.063 0.000 0.784 447 G HN 0.650 nan 8.290 nan 0.000 0.482 448 K N -0.524 119.765 120.400 -0.185 0.000 2.109 448 K HA 0.284 4.604 4.320 -0.000 0.000 0.243 448 K C 0.274 176.783 176.600 -0.152 0.000 1.006 448 K CA -0.856 55.183 56.287 -0.413 0.000 0.917 448 K CB 1.896 33.776 32.500 -1.034 0.000 1.081 448 K HN 0.625 nan 8.250 nan 0.000 0.468 449 W N 1.006 122.174 121.300 -0.219 0.000 2.735 449 W HA 0.070 4.730 4.660 -0.000 0.000 0.264 449 W C -0.382 176.145 176.519 0.014 0.000 1.233 449 W CA 0.461 57.797 57.345 -0.015 0.000 1.408 449 W CB 0.775 30.257 29.460 0.037 0.000 1.038 449 W HN 0.456 nan 8.180 nan 0.000 0.603 450 D N 0.407 120.694 120.400 -0.188 0.000 2.440 450 D HA 0.108 4.748 4.640 -0.000 0.000 0.252 450 D C -0.599 175.583 176.300 -0.196 0.000 1.180 450 D CA -0.613 53.258 54.000 -0.216 0.000 0.894 450 D CB 0.217 40.961 40.800 -0.095 0.000 1.111 450 D HN -0.066 nan 8.370 nan 0.000 0.544 451 Y N 1.319 121.555 120.300 -0.106 0.000 2.490 451 Y HA 0.160 4.710 4.550 0.000 0.000 0.281 451 Y C 0.896 176.765 175.900 -0.051 0.000 1.174 451 Y CA -0.297 57.769 58.100 -0.057 0.000 1.295 451 Y CB -0.013 38.417 38.460 -0.049 0.000 1.062 451 Y HN 0.232 nan 8.280 nan 0.000 0.522 452 N N 2.342 121.069 118.700 0.046 0.000 2.452 452 N HA -0.048 4.692 4.740 -0.000 0.000 0.266 452 N C 0.230 175.745 175.510 0.007 0.000 1.209 452 N CA 0.154 53.215 53.050 0.018 0.000 0.929 452 N CB 0.660 39.141 38.487 -0.009 0.000 1.063 452 N HN 0.290 nan 8.380 nan 0.000 0.472 453 K N 1.923 122.332 120.400 0.014 0.000 2.440 453 K HA -0.086 4.234 4.320 -0.000 0.000 0.270 453 K C 0.218 176.814 176.600 -0.007 0.000 0.980 453 K CA 0.192 56.482 56.287 0.005 0.000 0.953 453 K CB 0.272 32.777 32.500 0.009 0.000 0.925 453 K HN 0.609 nan 8.250 nan 0.000 0.497 454 N N 0.583 119.275 118.700 -0.013 0.000 2.747 454 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 454 N C -1.200 174.298 175.510 -0.021 0.000 1.107 454 N CA 0.511 53.551 53.050 -0.017 0.000 0.707 454 N CB -0.674 37.806 38.487 -0.011 0.000 1.054 454 N HN 0.503 nan 8.380 nan 0.000 0.555 455 S N -0.469 115.213 115.700 -0.030 0.000 2.585 455 S HA 0.412 4.882 4.470 -0.000 0.000 0.277 455 S C 1.363 175.934 174.600 -0.047 0.000 1.241 455 S CA 0.230 58.410 58.200 -0.033 0.000 1.041 455 S CB 1.442 64.618 63.200 -0.041 0.000 0.987 455 S HN 0.290 nan 8.310 nan 0.000 0.512 456 T N 0.844 115.376 114.554 -0.036 0.000 3.054 456 T HA 0.232 4.582 4.350 -0.000 0.000 0.255 456 T C 0.466 175.132 174.700 -0.058 0.000 1.035 456 T CA -0.365 61.707 62.100 -0.048 0.000 0.941 456 T CB -0.293 68.559 68.868 -0.027 0.000 1.026 456 T HN 0.449 nan 8.240 nan 0.000 0.533 457 N N 2.169 120.846 118.700 -0.039 0.000 2.488 457 N HA 0.177 4.917 4.740 -0.000 0.000 0.274 457 N C 0.199 175.641 175.510 -0.115 0.000 1.111 457 N CA -0.146 52.891 53.050 -0.023 0.000 0.974 457 N CB 0.962 39.499 38.487 0.084 0.000 1.089 457 N HN 0.120 nan 8.380 nan 0.000 0.465 458 K N 1.227 121.523 120.400 -0.173 0.000 2.593 458 K HA 0.185 4.505 4.320 -0.000 0.000 0.208 458 K C -0.316 176.118 176.600 -0.277 0.000 1.051 458 K CA -0.246 55.822 56.287 -0.364 0.000 1.111 458 K CB 0.062 32.237 32.500 -0.542 0.000 0.849 458 K HN 0.310 nan 8.250 nan 0.000 0.479 459 S N 1.772 117.363 115.700 -0.182 0.000 2.528 459 S HA 0.300 4.770 4.470 -0.000 0.000 0.277 459 S C 0.443 174.898 174.600 -0.242 0.000 1.297 459 S CA -0.406 57.605 58.200 -0.315 0.000 1.052 459 S CB 0.796 63.720 63.200 -0.460 0.000 0.917 459 S HN 0.067 nan 8.310 nan 0.000 0.492 460 I N 3.102 123.463 120.570 -0.348 0.000 2.676 460 I HA 0.562 4.732 4.170 -0.000 0.000 0.309 460 I C 0.202 176.149 176.117 -0.284 0.000 0.990 460 I CA -1.061 60.091 61.300 -0.247 0.000 1.168 460 I CB 1.350 39.121 38.000 -0.382 0.000 1.343 460 I HN 0.459 nan 8.210 nan 0.000 0.482 461 V N 2.666 122.518 119.914 -0.104 0.000 2.925 461 V HA 0.645 4.765 4.120 -0.000 0.000 0.311 461 V C -0.967 175.081 176.094 -0.076 0.000 1.104 461 V CA -0.810 61.452 62.300 -0.064 0.000 0.954 461 V CB 2.235 34.141 31.823 0.138 0.000 1.022 461 V HN 0.494 nan 8.190 nan 0.000 0.427 462 L N 3.501 124.646 121.223 -0.130 0.000 2.298 462 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 462 L C 0.020 176.876 176.870 -0.023 0.000 1.013 462 L CA -0.470 54.266 54.840 -0.174 0.000 0.824 462 L CB 1.605 43.392 42.059 -0.454 0.000 1.221 462 L HN 0.697 nan 8.230 nan 0.000 0.418 463 N N 2.366 121.077 118.700 0.018 0.000 2.448 463 N HA 0.068 4.808 4.740 -0.000 0.000 0.250 463 N C 0.413 175.935 175.510 0.020 0.000 1.136 463 N CA 0.023 53.095 53.050 0.036 0.000 0.953 463 N CB 1.014 39.523 38.487 0.037 0.000 1.251 463 N HN 0.588 nan 8.380 nan 0.000 0.502 464 T N -1.053 113.505 114.554 0.007 0.000 3.258 464 T HA 0.122 4.472 4.350 -0.000 0.000 0.263 464 T C 1.087 175.666 174.700 -0.201 0.000 0.983 464 T CA -0.422 61.605 62.100 -0.123 0.000 0.907 464 T CB 0.238 69.197 68.868 0.152 0.000 1.096 464 T HN 0.117 nan 8.240 nan 0.000 0.556 465 Q N 1.799 121.517 119.800 -0.136 0.000 2.376 465 Q HA -0.098 4.242 4.340 -0.000 0.000 0.211 465 Q C 2.280 178.211 176.000 -0.115 0.000 0.986 465 Q CA 1.697 57.439 55.803 -0.101 0.000 0.886 465 Q CB -0.326 28.381 28.738 -0.052 0.000 0.927 465 Q HN 0.812 nan 8.270 nan 0.000 0.457 466 S N -1.335 114.236 115.700 -0.215 0.000 2.575 466 S HA 0.136 4.606 4.470 -0.000 0.000 0.215 466 S C 0.261 174.892 174.600 0.052 0.000 0.966 466 S CA -0.462 57.660 58.200 -0.129 0.000 0.911 466 S CB 0.026 63.120 63.200 -0.176 0.000 0.780 466 S HN 0.187 nan 8.310 nan 0.000 0.514 467 F N 2.566 122.517 119.950 0.000 0.000 2.408 467 F HA 0.458 4.985 4.527 -0.000 0.000 0.325 467 F C 1.315 177.079 175.800 -0.060 0.000 1.082 467 F CA -1.147 56.852 58.000 -0.001 0.000 1.032 467 F CB 1.192 40.208 39.000 0.026 0.000 1.259 467 F HN 0.027 nan 8.300 nan 0.000 0.503 468 T N -2.055 112.599 114.554 0.167 0.000 2.874 468 T HA 0.212 4.562 4.350 -0.000 0.000 0.281 468 T C 0.684 175.384 174.700 0.000 0.000 0.994 468 T CA -0.430 61.718 62.100 0.079 0.000 1.015 468 T CB 0.679 69.611 68.868 0.107 0.000 1.028 468 T HN 0.409 nan 8.240 nan 0.000 0.523 469 F N 0.029 120.012 119.950 0.055 0.000 2.216 469 F HA 0.036 4.563 4.527 -0.000 0.000 0.300 469 F C 2.687 178.457 175.800 -0.050 0.000 1.085 469 F CA 1.600 59.617 58.000 0.029 0.000 1.326 469 F CB -0.284 38.729 39.000 0.022 0.000 1.027 469 F HN 0.807 nan 8.300 nan 0.000 0.497 470 E N 0.405 120.638 120.200 0.054 0.000 2.072 470 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 470 E C 1.960 178.286 176.600 -0.456 0.000 0.985 470 E CA 1.284 57.563 56.400 -0.202 0.000 0.801 470 E CB -0.027 29.578 29.700 -0.158 0.000 0.750 470 E HN 0.491 nan 8.360 nan 0.000 0.452 471 E N -0.067 120.016 120.200 -0.195 0.000 2.031 471 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 471 E C 2.181 178.751 176.600 -0.050 0.000 0.994 471 E CA 1.407 57.739 56.400 -0.113 0.000 0.800 471 E CB 0.069 29.719 29.700 -0.085 0.000 0.752 471 E HN 0.116 nan 8.360 nan 0.000 0.447 472 V N 1.544 121.473 119.914 0.025 0.000 2.568 472 V HA -0.264 3.856 4.120 -0.000 0.000 0.253 472 V C 2.317 178.476 176.094 0.108 0.000 1.072 472 V CA 2.019 64.394 62.300 0.125 0.000 1.084 472 V CB -0.517 31.357 31.823 0.084 0.000 0.676 472 V HN 0.264 nan 8.190 nan 0.000 0.469 473 E N 0.001 120.204 120.200 0.005 0.000 2.072 473 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 473 E C 2.004 178.657 176.600 0.088 0.000 0.985 473 E CA 1.614 58.025 56.400 0.018 0.000 0.801 473 E CB -0.542 29.114 29.700 -0.073 0.000 0.750 473 E HN 0.699 nan 8.360 nan 0.000 0.452 474 Y N 0.422 120.775 120.300 0.087 0.000 2.128 474 Y HA -0.199 4.351 4.550 -0.000 0.000 0.284 474 Y C 2.311 178.270 175.900 0.098 0.000 1.154 474 Y CA 0.901 59.041 58.100 0.066 0.000 1.149 474 Y CB -0.180 38.293 38.460 0.022 0.000 0.976 474 Y HN 0.033 nan 8.280 nan 0.000 0.505 475 L N -0.914 120.482 121.223 0.287 0.000 2.046 475 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 475 L C 2.271 179.322 176.870 0.302 0.000 1.077 475 L CA 0.834 55.856 54.840 0.304 0.000 0.747 475 L CB -0.729 41.554 42.059 0.372 0.000 0.896 475 L HN 0.120 nan 8.230 nan 0.000 0.432 476 V N 0.014 120.076 119.914 0.247 0.000 2.358 476 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 476 V C 2.577 178.789 176.094 0.196 0.000 1.047 476 V CA 1.817 64.244 62.300 0.212 0.000 1.035 476 V CB -0.471 31.464 31.823 0.187 0.000 0.658 476 V HN 0.445 nan 8.190 nan 0.000 0.452 477 K N 0.422 120.934 120.400 0.188 0.000 2.001 477 K HA -0.198 4.122 4.320 -0.000 0.000 0.214 477 K C 2.171 178.861 176.600 0.151 0.000 1.050 477 K CA 2.102 58.485 56.287 0.159 0.000 0.934 477 K CB -0.831 31.771 32.500 0.169 0.000 0.718 477 K HN 0.439 nan 8.250 nan 0.000 0.443 478 G N 1.309 110.212 108.800 0.171 0.000 2.459 478 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 478 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 478 G C 1.393 176.423 174.900 0.217 0.000 1.183 478 G CA 0.872 46.067 45.100 0.160 0.000 0.776 478 G HN 0.218 nan 8.290 nan 0.000 0.552 479 L N 0.551 121.956 121.223 0.305 0.000 2.079 479 L HA -0.012 4.328 4.340 -0.000 0.000 0.210 479 L C 2.973 180.017 176.870 0.289 0.000 1.081 479 L CA 1.379 56.452 54.840 0.389 0.000 0.752 479 L CB -0.726 41.522 42.059 0.315 0.000 0.896 479 L HN 0.224 nan 8.230 nan 0.000 0.433 480 R N -1.040 119.578 120.500 0.196 0.000 2.062 480 R HA -0.067 4.273 4.340 -0.000 0.000 0.229 480 R C 2.004 178.367 176.300 0.106 0.000 1.128 480 R CA 1.201 57.389 56.100 0.146 0.000 0.960 480 R CB -0.306 30.071 30.300 0.128 0.000 0.855 480 R HN 0.445 nan 8.270 nan 0.000 0.432 481 N N 0.936 119.683 118.700 0.078 0.000 2.109 481 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 481 N C 1.667 177.152 175.510 -0.042 0.000 1.034 481 N CA 1.131 54.194 53.050 0.023 0.000 0.846 481 N CB -0.148 38.348 38.487 0.015 0.000 1.010 481 N HN 0.165 nan 8.380 nan 0.000 0.425 482 K N -0.030 120.306 120.400 -0.106 0.000 2.057 482 K HA 0.008 4.328 4.320 -0.000 0.000 0.206 482 K C 0.836 177.106 176.600 -0.550 0.000 1.050 482 K CA 1.131 57.192 56.287 -0.377 0.000 0.935 482 K CB 0.001 32.165 32.500 -0.560 0.000 0.715 482 K HN 0.066 nan 8.250 nan 0.000 0.439 483 F N 0.871 120.863 119.950 0.070 0.000 2.682 483 F HA 0.206 4.733 4.527 -0.000 0.000 0.308 483 F C -0.022 175.815 175.800 0.060 0.000 1.093 483 F CA -0.511 57.529 58.000 0.068 0.000 1.244 483 F CB 0.747 39.803 39.000 0.092 0.000 1.052 483 F HN -0.046 nan 8.300 nan 0.000 0.573 484 Q N 0.669 120.565 119.800 0.160 0.000 2.481 484 Q HA -0.208 4.132 4.340 -0.000 0.000 0.272 484 Q C -0.523 175.555 176.000 0.131 0.000 1.157 484 Q CA 0.643 56.517 55.803 0.118 0.000 0.935 484 Q CB -2.386 26.403 28.738 0.084 0.000 1.338 484 Q HN 0.484 nan 8.270 nan 0.000 0.494 485 L N 1.143 122.462 121.223 0.160 0.000 2.292 485 L HA 0.299 4.639 4.340 -0.000 0.000 0.284 485 L C 0.975 177.895 176.870 0.084 0.000 1.065 485 L CA -0.582 54.325 54.840 0.112 0.000 0.806 485 L CB 0.685 42.811 42.059 0.111 0.000 1.175 485 L HN -0.029 nan 8.230 nan 0.000 0.431 486 N N 3.651 122.387 118.700 0.060 0.000 2.466 486 N HA 0.168 4.908 4.740 -0.000 0.000 0.263 486 N C -0.878 174.672 175.510 0.066 0.000 1.178 486 N CA -0.407 52.700 53.050 0.093 0.000 0.983 486 N CB 0.089 38.636 38.487 0.100 0.000 1.331 486 N HN 0.671 nan 8.380 nan 0.000 0.500 487 C N 3.039 122.397 119.300 0.096 0.000 2.802 487 C HA 0.963 5.423 4.460 -0.000 0.000 0.307 487 C C -0.964 174.130 174.990 0.174 0.000 1.222 487 C CA -1.106 57.907 59.018 -0.008 0.000 1.580 487 C CB 0.158 27.847 27.740 -0.085 0.000 2.119 487 C HN 0.636 nan 8.230 nan 0.000 0.479 488 Y N -1.109 119.247 120.300 0.093 0.000 2.713 488 Y HA 0.713 5.262 4.550 -0.000 0.000 0.335 488 Y C -0.974 174.980 175.900 0.090 0.000 1.222 488 Y CA -1.512 56.640 58.100 0.087 0.000 1.061 488 Y CB 0.145 38.644 38.460 0.064 0.000 1.314 488 Y HN 0.617 nan 8.280 nan 0.000 0.453 489 V N 2.648 122.744 119.914 0.304 0.000 2.686 489 V HA 0.347 4.467 4.120 -0.000 0.000 0.295 489 V C 0.018 176.245 176.094 0.222 0.000 1.055 489 V CA -0.319 62.113 62.300 0.221 0.000 1.050 489 V CB 0.814 32.800 31.823 0.270 0.000 0.984 489 V HN 0.742 nan 8.190 nan 0.000 0.482 490 K N 3.706 124.187 120.400 0.135 0.000 2.318 490 K HA 0.698 5.018 4.320 -0.000 0.000 0.265 490 K C -1.018 175.677 176.600 0.158 0.000 1.055 490 K CA -0.842 55.512 56.287 0.111 0.000 0.896 490 K CB 2.790 35.271 32.500 -0.031 0.000 1.479 490 K HN 0.662 nan 8.250 nan 0.000 0.449 491 I N -1.792 118.880 120.570 0.170 0.000 2.892 491 I HA 0.549 4.719 4.170 -0.000 0.000 0.306 491 I C -1.033 175.181 176.117 0.161 0.000 1.078 491 I CA -0.725 60.679 61.300 0.174 0.000 1.032 491 I CB 2.324 40.454 38.000 0.216 0.000 1.229 491 I HN 0.447 nan 8.210 nan 0.000 0.435 492 N N 3.421 122.196 118.700 0.126 0.000 2.503 492 N HA 0.158 4.898 4.740 -0.000 0.000 0.287 492 N C -0.864 174.692 175.510 0.077 0.000 1.096 492 N CA -0.378 52.737 53.050 0.108 0.000 0.936 492 N CB 1.371 39.923 38.487 0.108 0.000 1.570 492 N HN 0.720 nan 8.380 nan 0.000 0.504 493 K N 2.422 122.862 120.400 0.066 0.000 3.071 493 K HA -0.221 4.099 4.320 -0.000 0.000 0.265 493 K C -0.249 176.391 176.600 0.067 0.000 1.060 493 K CA 1.192 57.511 56.287 0.052 0.000 0.767 493 K CB -2.027 30.494 32.500 0.035 0.000 1.241 493 K HN 0.990 nan 8.250 nan 0.000 0.486 494 N N -1.687 117.068 118.700 0.092 0.000 2.708 494 N HA -0.240 4.500 4.740 -0.000 0.000 0.251 494 N C -0.398 175.206 175.510 0.157 0.000 1.123 494 N CA 1.484 54.610 53.050 0.128 0.000 0.739 494 N CB -0.370 38.180 38.487 0.104 0.000 1.113 494 N HN 0.307 nan 8.380 nan 0.000 0.561 495 K N 0.324 120.786 120.400 0.102 0.000 2.203 495 K HA 0.504 4.824 4.320 -0.000 0.000 0.251 495 K C -2.511 174.064 176.600 -0.042 0.000 0.944 495 K CA -2.169 54.134 56.287 0.028 0.000 0.829 495 K CB 1.230 33.731 32.500 0.000 0.000 1.125 495 K HN -0.185 nan 8.250 nan 0.000 0.430 496 P HA 0.233 nan 4.420 nan 0.000 0.276 496 P C -0.728 176.508 177.300 -0.106 0.000 1.230 496 P CA -0.309 62.587 63.100 -0.341 0.000 0.776 496 P CB 0.353 31.491 31.700 -0.937 0.000 0.888 497 I N -0.235 120.332 120.570 -0.005 0.000 2.934 497 I HA 0.586 4.756 4.170 -0.000 0.000 0.306 497 I C -0.695 175.451 176.117 0.047 0.000 1.110 497 I CA -1.787 59.538 61.300 0.041 0.000 1.019 497 I CB 2.262 40.309 38.000 0.079 0.000 1.227 497 I HN 0.074 nan 8.210 nan 0.000 0.434 498 I N 3.535 124.125 120.570 0.033 0.000 2.331 498 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 498 I C -1.161 174.900 176.117 -0.094 0.000 0.998 498 I CA -0.614 60.677 61.300 -0.015 0.000 1.267 498 I CB 1.223 39.213 38.000 -0.017 0.000 1.386 498 I HN 0.558 nan 8.210 nan 0.000 0.476 499 Y N 7.771 127.858 120.300 -0.355 0.000 2.331 499 Y HA 0.587 5.137 4.550 -0.000 0.000 0.338 499 Y C -0.619 174.941 175.900 -0.566 0.000 0.976 499 Y CA -0.659 57.124 58.100 -0.528 0.000 1.137 499 Y CB 0.890 38.875 38.460 -0.792 0.000 1.172 499 Y HN 0.370 nan 8.280 nan 0.000 0.478 500 I N 6.176 126.231 120.570 -0.859 0.000 2.330 500 I HA 0.163 4.333 4.170 -0.000 0.000 0.289 500 I C -0.415 175.154 176.117 -0.914 0.000 1.001 500 I CA -0.769 60.098 61.300 -0.721 0.000 1.193 500 I CB 1.144 38.744 38.000 -0.667 0.000 1.345 500 I HN 0.648 nan 8.210 nan 0.000 0.461 501 D N 3.767 123.777 120.400 -0.651 0.000 2.455 501 D HA -0.020 4.620 4.640 -0.000 0.000 0.241 501 D C 1.464 177.614 176.300 -0.250 0.000 1.138 501 D CA 0.302 54.045 54.000 -0.429 0.000 0.877 501 D CB 1.164 41.935 40.800 -0.047 0.000 1.187 501 D HN 0.616 nan 8.370 nan 0.000 0.451 502 S N 3.926 119.513 115.700 -0.189 0.000 2.387 502 S HA -0.346 4.124 4.470 -0.000 0.000 0.230 502 S C 2.067 176.670 174.600 0.005 0.000 1.035 502 S CA 1.169 59.320 58.200 -0.081 0.000 1.014 502 S CB -0.537 62.617 63.200 -0.077 0.000 0.836 502 S HN 0.758 nan 8.310 nan 0.000 0.466 503 M N 1.320 120.922 119.600 0.002 0.000 2.426 503 M HA -0.085 4.395 4.480 -0.000 0.000 0.261 503 M C 0.762 177.087 176.300 0.042 0.000 1.068 503 M CA 1.494 56.812 55.300 0.030 0.000 1.066 503 M CB -0.408 32.214 32.600 0.036 0.000 1.399 503 M HN 0.347 nan 8.290 nan 0.000 0.449 504 S N -0.999 114.718 115.700 0.028 0.000 2.578 504 S HA 0.048 4.518 4.470 -0.000 0.000 0.231 504 S C 0.789 175.430 174.600 0.069 0.000 0.994 504 S CA -0.552 57.671 58.200 0.038 0.000 0.956 504 S CB -0.118 63.085 63.200 0.004 0.000 0.870 504 S HN 0.596 nan 8.310 nan 0.000 0.494 505 Y N 2.893 123.172 120.300 -0.035 0.000 2.053 505 Y HA -0.198 4.352 4.550 -0.000 0.000 0.277 505 Y C 1.730 177.679 175.900 0.082 0.000 1.159 505 Y CA 1.609 59.708 58.100 -0.002 0.000 1.125 505 Y CB -0.575 37.851 38.460 -0.058 0.000 0.969 505 Y HN 0.190 nan 8.280 nan 0.000 0.492 506 L N -0.267 120.950 121.223 -0.010 0.000 2.043 506 L HA -0.302 4.038 4.340 -0.000 0.000 0.212 506 L C 2.483 179.322 176.870 -0.051 0.000 1.075 506 L CA 1.740 56.544 54.840 -0.060 0.000 0.752 506 L CB -0.528 41.555 42.059 0.041 0.000 0.891 506 L HN 0.342 nan 8.230 nan 0.000 0.432 507 I N -1.771 118.796 120.570 -0.004 0.000 2.252 507 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 507 I C 2.371 178.473 176.117 -0.025 0.000 1.102 507 I CA 1.266 62.574 61.300 0.012 0.000 1.385 507 I CB -0.332 37.705 38.000 0.061 0.000 1.064 507 I HN 0.189 nan 8.210 nan 0.000 0.414 508 F N 1.060 120.889 119.950 -0.201 0.000 2.102 508 F HA -0.308 4.219 4.527 -0.000 0.000 0.298 508 F C 2.543 178.127 175.800 -0.360 0.000 1.105 508 F CA 1.631 59.459 58.000 -0.287 0.000 1.239 508 F CB -0.722 38.085 39.000 -0.322 0.000 0.991 508 F HN 0.033 nan 8.300 nan 0.000 0.474 509 Y N 1.616 121.560 120.300 -0.594 0.000 2.097 509 Y HA -0.291 4.259 4.550 -0.000 0.000 0.282 509 Y C 2.395 178.027 175.900 -0.447 0.000 1.152 509 Y CA 2.345 60.047 58.100 -0.663 0.000 1.136 509 Y CB -0.977 37.018 38.460 -0.775 0.000 0.975 509 Y HN 0.063 nan 8.280 nan 0.000 0.498 510 N N 0.433 118.942 118.700 -0.318 0.000 2.205 510 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 510 N C 1.937 177.265 175.510 -0.302 0.000 1.015 510 N CA 1.573 54.441 53.050 -0.302 0.000 0.862 510 N CB -0.477 37.947 38.487 -0.106 0.000 0.986 510 N HN 0.432 nan 8.380 nan 0.000 0.429 511 L N 0.875 121.916 121.223 -0.305 0.000 2.093 511 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 511 L C 2.209 178.936 176.870 -0.239 0.000 1.085 511 L CA 0.930 55.628 54.840 -0.238 0.000 0.755 511 L CB -0.260 41.623 42.059 -0.294 0.000 0.904 511 L HN 0.210 nan 8.230 nan 0.000 0.435 512 I N -4.048 116.251 120.570 -0.451 0.000 3.645 512 I HA -0.003 4.167 4.170 -0.000 0.000 0.300 512 I C 2.414 178.368 176.117 -0.270 0.000 1.260 512 I CA 0.236 61.349 61.300 -0.311 0.000 1.365 512 I CB -0.137 37.516 38.000 -0.578 0.000 1.077 512 I HN -0.022 nan 8.210 nan 0.000 0.439 513 K N 3.096 123.165 120.400 -0.552 0.000 2.071 513 K HA -0.142 4.178 4.320 -0.000 0.000 0.217 513 K C -0.596 175.783 176.600 -0.369 0.000 1.054 513 K CA 2.625 58.547 56.287 -0.608 0.000 0.937 513 K CB -2.071 29.920 32.500 -0.848 0.000 0.719 513 K HN 0.256 nan 8.250 nan 0.000 0.454 514 P HA -0.146 nan 4.420 nan 0.000 0.216 514 P C 0.660 177.635 177.300 -0.542 0.000 1.150 514 P CA 1.490 64.273 63.100 -0.528 0.000 0.843 514 P CB -0.141 31.080 31.700 -0.798 0.000 0.787 515 Y N -1.803 118.432 120.300 -0.107 0.000 2.497 515 Y HA 0.158 4.708 4.550 0.000 0.000 0.265 515 Y C 0.990 176.805 175.900 -0.143 0.000 1.111 515 Y CA -0.810 57.256 58.100 -0.057 0.000 1.288 515 Y CB -1.053 37.418 38.460 0.019 0.000 1.082 515 Y HN -0.167 nan 8.280 nan 0.000 0.536 516 L N 1.301 122.491 121.223 -0.054 0.000 2.397 516 L HA 0.300 4.640 4.340 -0.000 0.000 0.271 516 L C 0.159 176.936 176.870 -0.155 0.000 1.148 516 L CA -1.639 53.126 54.840 -0.126 0.000 0.825 516 L CB -0.267 41.744 42.059 -0.080 0.000 1.117 516 L HN 0.157 nan 8.230 nan 0.000 0.456 517 I N -0.545 119.886 120.570 -0.231 0.000 2.713 517 I HA 0.418 4.588 4.170 -0.000 0.000 0.300 517 I C -1.767 174.280 176.117 -0.116 0.000 1.009 517 I CA -1.855 59.314 61.300 -0.217 0.000 1.305 517 I CB 0.909 38.706 38.000 -0.339 0.000 1.430 517 I HN 0.374 nan 8.210 nan 0.000 0.546 518 P HA -0.217 nan 4.420 nan 0.000 0.213 518 P C 0.882 178.188 177.300 0.011 0.000 1.170 518 P CA 1.475 64.563 63.100 -0.019 0.000 0.902 518 P CB -0.141 31.552 31.700 -0.011 0.000 0.789 519 Q N -1.273 118.531 119.800 0.006 0.000 2.518 519 Q HA -0.021 4.319 4.340 -0.000 0.000 0.217 519 Q C 1.179 177.262 176.000 0.138 0.000 0.974 519 Q CA 0.904 56.745 55.803 0.064 0.000 0.971 519 Q CB -0.685 28.067 28.738 0.025 0.000 0.988 519 Q HN 0.294 nan 8.270 nan 0.000 0.536 520 M N -1.071 118.543 119.600 0.024 0.000 2.260 520 M HA 0.263 4.743 4.480 -0.000 0.000 0.326 520 M C 1.159 177.327 176.300 -0.219 0.000 0.930 520 M CA 0.200 55.414 55.300 -0.143 0.000 1.051 520 M CB 0.469 32.892 32.600 -0.296 0.000 1.748 520 M HN 0.106 nan 8.290 nan 0.000 0.606 521 M N -0.121 119.460 119.600 -0.032 0.000 2.202 521 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 521 M C 1.687 177.980 176.300 -0.013 0.000 1.063 521 M CA 1.879 57.189 55.300 0.016 0.000 1.097 521 M CB -0.633 32.006 32.600 0.065 0.000 1.382 521 M HN 0.525 nan 8.290 nan 0.000 0.413 522 Y N -1.130 119.188 120.300 0.030 0.000 2.365 522 Y HA -0.170 4.380 4.550 -0.000 0.000 0.287 522 Y C 1.657 177.588 175.900 0.053 0.000 1.162 522 Y CA 1.346 59.465 58.100 0.032 0.000 1.260 522 Y CB -1.161 37.309 38.460 0.016 0.000 0.976 522 Y HN 0.140 nan 8.280 nan 0.000 0.548 523 K N 0.855 120.780 120.400 -0.792 0.000 2.283 523 K HA 0.044 4.364 4.320 -0.000 0.000 0.202 523 K C 0.393 176.991 176.600 -0.004 0.000 1.048 523 K CA 0.391 56.396 56.287 -0.471 0.000 0.948 523 K CB -0.139 31.982 32.500 -0.630 0.000 0.742 523 K HN 0.329 nan 8.250 nan 0.000 0.458 524 L N 2.139 123.419 121.223 0.095 0.000 2.397 524 L HA 0.151 4.491 4.340 -0.000 0.000 0.271 524 L C -2.022 174.861 176.870 0.023 0.000 1.148 524 L CA -2.133 52.815 54.840 0.181 0.000 0.825 524 L CB 0.180 42.382 42.059 0.238 0.000 1.117 524 L HN -0.114 nan 8.230 nan 0.000 0.456 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 62.974 63.100 -0.210 0.000 0.800 525 P CB 0.000 31.453 31.700 -0.411 0.000 0.726