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 1g88_1_B DATA FIRST_RESID 285 DATA SEQUENCE NGHLQHHPPM PPXXXXXXXX XXXXAFQPPI SNHPAPEYWC SIAYFEMDVQ DATA SEQUENCE VGETFKVPSS CPIVTVDGYV DPSGGDRFCL GQLSNVHRTE AIERARLHIG DATA SEQUENCE KGVQLECKGE GDVWVRCLSD HAVFVQSYYL DREAGRAPGD AVHKIYPSAY DATA SEQUENCE IKVFDLRQCH RQMQQQAATA QAAAAAQAAA VAXXXXXXXX XXXXAPAISL DATA SEQUENCE SAAAGIGVDD LRRLCILRMS FVKGWGPDYP SQSIKETPCW IEIHLHRALQ DATA SEQUENCE LLDEVLHTMP IADPQP 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 285 N HA 0.000 nan 4.740 nan 0.000 0.220 285 N C 0.000 175.529 175.510 0.031 0.000 1.280 285 N CA 0.000 53.061 53.050 0.018 0.000 0.885 285 N CB 0.000 38.498 38.487 0.018 0.000 1.341 286 G N 0.795 109.612 108.800 0.028 0.000 2.469 286 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.293 286 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.293 286 G C 0.796 175.699 174.900 0.006 0.000 0.982 286 G CA 0.105 45.225 45.100 0.033 0.000 1.401 286 G HN 0.775 nan 8.290 nan 0.000 0.453 287 H N 2.782 121.815 119.070 -0.063 0.000 2.462 287 H HA 0.005 4.561 4.556 -0.000 0.000 0.292 287 H C 0.588 175.817 175.328 -0.166 0.000 1.049 287 H CA 0.306 56.297 56.048 -0.095 0.000 1.334 287 H CB 0.367 30.085 29.762 -0.075 0.000 1.404 287 H HN 0.378 nan 8.280 nan 0.000 0.544 288 L N 3.631 124.838 121.223 -0.027 0.000 2.268 288 L HA 0.185 4.524 4.340 -0.001 0.000 0.289 288 L C -0.670 176.035 176.870 -0.275 0.000 1.064 288 L CA -0.340 54.408 54.840 -0.154 0.000 0.824 288 L CB 0.980 43.018 42.059 -0.035 0.000 1.202 288 L HN 0.030 nan 8.230 nan 0.000 0.433 289 Q N 4.653 124.235 119.800 -0.364 0.000 2.279 289 Q HA 0.260 4.599 4.340 -0.001 0.000 0.256 289 Q C -0.621 175.236 176.000 -0.238 0.000 0.937 289 Q CA 0.007 55.660 55.803 -0.250 0.000 0.933 289 Q CB 0.848 29.477 28.738 -0.182 0.000 1.189 289 Q HN 0.548 nan 8.270 nan 0.000 0.417 290 H N 2.336 121.356 119.070 -0.082 0.000 2.502 290 H HA 0.255 4.810 4.556 -0.001 0.000 0.327 290 H C -0.181 175.055 175.328 -0.153 0.000 1.099 290 H CA 0.004 56.084 56.048 0.054 0.000 1.323 290 H CB 0.988 30.849 29.762 0.165 0.000 1.450 290 H HN 0.484 nan 8.280 nan 0.000 0.502 291 H N 3.516 122.798 119.070 0.352 0.000 2.448 291 H HA 0.168 4.723 4.556 -0.001 0.000 0.237 291 H C -2.415 173.152 175.328 0.398 0.000 1.391 291 H CA -1.543 54.665 56.048 0.266 0.000 1.477 291 H CB 1.308 31.150 29.762 0.133 0.000 1.520 291 H HN 0.476 nan 8.280 nan 0.000 0.502 292 P HA 0.084 nan 4.420 nan 0.000 0.272 292 P C -2.589 174.798 177.300 0.145 0.000 1.240 292 P CA -1.461 61.690 63.100 0.085 0.000 0.791 292 P CB 0.527 32.123 31.700 -0.174 0.000 0.978 293 P HA 0.210 nan 4.420 nan 0.000 0.276 293 P C -0.463 176.895 177.300 0.096 0.000 1.235 293 P CA 0.261 63.440 63.100 0.133 0.000 0.772 293 P CB 0.271 32.043 31.700 0.120 0.000 0.871 294 M N 4.658 124.332 119.600 0.123 0.000 2.065 294 M HA 0.276 4.755 4.480 -0.001 0.000 0.332 294 M C -2.079 174.284 176.300 0.105 0.000 0.988 294 M CA -2.294 53.065 55.300 0.099 0.000 0.944 294 M CB 0.547 33.210 32.600 0.105 0.000 1.357 294 M HN 0.211 nan 8.290 nan 0.000 0.388 295 P HA 0.279 nan 4.420 nan 0.000 0.266 295 P C -2.149 175.190 177.300 0.064 0.000 1.195 295 P CA -0.489 62.652 63.100 0.068 0.000 0.768 295 P CB -0.324 31.403 31.700 0.044 0.000 0.838 310 F N 1.761 121.713 119.950 0.004 0.000 2.619 310 F HA 0.216 4.742 4.527 -0.001 0.000 0.293 310 F C 1.316 177.119 175.800 0.005 0.000 1.119 310 F CA 1.042 59.045 58.000 0.005 0.000 1.445 310 F CB 0.312 39.315 39.000 0.006 0.000 1.119 310 F HN 0.464 nan 8.300 nan 0.000 0.573 311 Q N 1.788 121.677 119.800 0.149 0.000 2.331 311 Q HA 0.444 4.783 4.340 -0.001 0.000 0.267 311 Q C -2.686 173.339 176.000 0.041 0.000 1.006 311 Q CA -2.134 53.723 55.803 0.089 0.000 0.818 311 Q CB 1.656 30.443 28.738 0.081 0.000 1.276 311 Q HN -0.044 nan 8.270 nan 0.000 0.450 312 P HA 0.157 nan 4.420 nan 0.000 0.273 312 P C -2.289 175.012 177.300 0.002 0.000 1.258 312 P CA -0.687 62.421 63.100 0.013 0.000 0.802 312 P CB -0.419 31.291 31.700 0.017 0.000 1.040 313 P HA 0.167 nan 4.420 nan 0.000 0.276 313 P C 0.789 178.069 177.300 -0.034 0.000 1.261 313 P CA -0.342 62.750 63.100 -0.013 0.000 0.800 313 P CB 0.685 32.383 31.700 -0.003 0.000 1.066 314 I N -0.590 119.940 120.570 -0.065 0.000 2.394 314 I HA -0.062 4.108 4.170 -0.001 0.000 0.251 314 I C 1.549 177.586 176.117 -0.133 0.000 1.136 314 I CA 1.616 62.824 61.300 -0.153 0.000 1.425 314 I CB -0.593 37.261 38.000 -0.243 0.000 1.079 314 I HN 0.354 nan 8.210 nan 0.000 0.425 315 S N -1.342 114.326 115.700 -0.053 0.000 2.564 315 S HA 0.348 4.817 4.470 -0.001 0.000 0.274 315 S C 0.439 175.069 174.600 0.049 0.000 1.124 315 S CA -0.735 57.470 58.200 0.010 0.000 0.869 315 S CB 0.993 64.219 63.200 0.043 0.000 1.105 315 S HN 0.206 nan 8.310 nan 0.000 0.472 316 N N 0.799 119.538 118.700 0.064 0.000 2.354 316 N HA -0.056 4.683 4.740 -0.001 0.000 0.179 316 N C 0.240 175.801 175.510 0.084 0.000 1.021 316 N CA 0.018 53.099 53.050 0.052 0.000 0.887 316 N CB -0.164 38.342 38.487 0.030 0.000 0.974 316 N HN 0.643 nan 8.380 nan 0.000 0.437 317 H N 2.031 121.110 119.070 0.016 0.000 3.177 317 H HA -0.040 4.516 4.556 -0.001 0.000 0.313 317 H C -2.179 173.162 175.328 0.021 0.000 0.983 317 H CA -0.385 55.677 56.048 0.023 0.000 1.358 317 H CB 0.532 30.312 29.762 0.030 0.000 1.294 317 H HN 0.235 nan 8.280 nan 0.000 0.587 318 P HA 0.199 nan 4.420 nan 0.000 0.278 318 P C -0.833 176.586 177.300 0.198 0.000 1.238 318 P CA -0.595 62.601 63.100 0.160 0.000 0.794 318 P CB 0.759 32.507 31.700 0.080 0.000 0.955 319 A N 5.138 128.025 122.820 0.112 0.000 2.536 319 A HA 0.253 4.572 4.320 -0.001 0.000 0.234 319 A C -1.571 176.070 177.584 0.094 0.000 1.076 319 A CA -0.539 51.553 52.037 0.093 0.000 0.769 319 A CB -1.514 17.526 19.000 0.066 0.000 1.020 319 A HN 0.518 nan 8.150 nan 0.000 0.508 320 P HA 0.164 nan 4.420 nan 0.000 0.277 320 P C 0.172 177.484 177.300 0.020 0.000 1.271 320 P CA -0.146 63.011 63.100 0.095 0.000 0.795 320 P CB 0.641 32.447 31.700 0.178 0.000 1.101 321 E N -0.486 119.663 120.200 -0.085 0.000 2.158 321 E HA -0.085 4.264 4.350 -0.001 0.000 0.191 321 E C -0.292 176.039 176.600 -0.450 0.000 0.982 321 E CA 0.818 57.029 56.400 -0.314 0.000 0.823 321 E CB -0.359 29.042 29.700 -0.498 0.000 0.766 321 E HN 0.387 nan 8.360 nan 0.000 0.468 322 Y N 0.004 120.336 120.300 0.054 0.000 2.446 322 Y HA 0.181 4.731 4.550 -0.001 0.000 0.345 322 Y C 0.604 176.448 175.900 -0.094 0.000 0.984 322 Y CA -1.688 56.370 58.100 -0.069 0.000 1.058 322 Y CB 0.882 39.209 38.460 -0.222 0.000 1.220 322 Y HN 0.120 nan 8.280 nan 0.000 0.455 323 W N 1.209 122.488 121.300 -0.035 0.000 2.863 323 W HA 0.328 4.987 4.660 -0.001 0.000 0.258 323 W C -0.229 176.154 176.519 -0.228 0.000 1.298 323 W CA 0.019 57.319 57.345 -0.075 0.000 1.451 323 W CB -0.531 28.930 29.460 0.002 0.000 1.107 323 W HN 0.565 nan 8.180 nan 0.000 0.641 324 C N 1.089 119.890 119.300 -0.832 0.000 3.306 324 C HA 0.769 5.228 4.460 -0.001 0.000 0.335 324 C C -0.337 174.212 174.990 -0.736 0.000 1.382 324 C CA -0.454 58.064 59.018 -0.833 0.000 1.254 324 C CB 1.432 28.673 27.740 -0.831 0.000 1.555 324 C HN 0.301 nan 8.230 nan 0.000 0.463 325 S N 0.496 116.015 115.700 -0.303 0.000 2.547 325 S HA 0.838 5.307 4.470 -0.001 0.000 0.281 325 S C -1.204 173.369 174.600 -0.046 0.000 1.118 325 S CA -0.547 57.556 58.200 -0.161 0.000 0.947 325 S CB 1.066 64.279 63.200 0.022 0.000 1.053 325 S HN 0.915 nan 8.310 nan 0.000 0.482 326 I N 1.863 122.404 120.570 -0.048 0.000 2.436 326 I HA 0.692 4.862 4.170 -0.001 0.000 0.289 326 I C -0.101 176.068 176.117 0.087 0.000 1.010 326 I CA -0.978 60.366 61.300 0.073 0.000 1.098 326 I CB 1.924 40.011 38.000 0.145 0.000 1.266 326 I HN 0.887 nan 8.210 nan 0.000 0.434 327 A N 5.654 128.575 122.820 0.168 0.000 2.303 327 A HA 0.600 4.919 4.320 -0.001 0.000 0.320 327 A C -1.357 176.301 177.584 0.123 0.000 1.192 327 A CA -0.416 51.666 52.037 0.074 0.000 0.821 327 A CB 0.752 19.779 19.000 0.045 0.000 1.188 327 A HN 0.641 nan 8.150 nan 0.000 0.492 328 Y N 2.496 122.713 120.300 -0.138 0.000 2.323 328 Y HA 0.710 5.260 4.550 -0.001 0.000 0.331 328 Y C -1.544 173.991 175.900 -0.610 0.000 1.092 328 Y CA -1.274 56.732 58.100 -0.158 0.000 1.150 328 Y CB 0.731 39.179 38.460 -0.019 0.000 1.200 328 Y HN 0.518 nan 8.280 nan 0.000 0.472 329 F N 2.947 122.194 119.950 -1.171 0.000 2.563 329 F HA 0.468 4.994 4.527 -0.001 0.000 0.316 329 F C -0.540 174.578 175.800 -1.137 0.000 1.076 329 F CA -1.084 56.162 58.000 -1.256 0.000 0.921 329 F CB 2.121 40.072 39.000 -1.749 0.000 1.209 329 F HN 0.410 nan 8.300 nan 0.000 0.462 330 E N 3.450 123.364 120.200 -0.476 0.000 2.267 330 E HA 0.486 4.835 4.350 -0.001 0.000 0.248 330 E C -0.294 176.308 176.600 0.004 0.000 0.899 330 E CA -0.324 55.950 56.400 -0.209 0.000 0.764 330 E CB 0.750 30.346 29.700 -0.173 0.000 1.227 330 E HN 0.562 nan 8.360 nan 0.000 0.421 331 M N 1.047 120.746 119.600 0.165 0.000 7.319 331 M HA -0.264 4.216 4.480 -0.001 0.000 0.302 331 M C 0.467 176.948 176.300 0.302 0.000 0.480 331 M CA 1.966 57.400 55.300 0.222 0.000 1.311 331 M CB -1.823 30.842 32.600 0.109 0.000 0.421 331 M HN 0.687 nan 8.290 nan 0.000 0.618 332 D N 1.684 122.195 120.400 0.186 0.000 2.427 332 D HA 0.486 5.125 4.640 -0.001 0.000 0.224 332 D C -0.093 176.324 176.300 0.196 0.000 1.157 332 D CA 0.110 54.230 54.000 0.200 0.000 0.828 332 D CB -0.172 40.695 40.800 0.112 0.000 0.974 332 D HN 0.212 nan 8.370 nan 0.000 0.498 333 V N 0.709 120.719 119.914 0.160 0.000 2.540 333 V HA 0.263 4.383 4.120 -0.001 0.000 0.302 333 V C -0.178 175.863 176.094 -0.088 0.000 1.035 333 V CA -1.000 61.346 62.300 0.076 0.000 0.873 333 V CB 1.982 33.842 31.823 0.062 0.000 0.992 333 V HN 0.150 nan 8.190 nan 0.000 0.428 334 Q N 3.183 122.835 119.800 -0.247 0.000 2.279 334 Q HA 0.511 4.850 4.340 -0.001 0.000 0.256 334 Q C -1.298 174.465 176.000 -0.395 0.000 0.937 334 Q CA -0.317 55.060 55.803 -0.709 0.000 0.933 334 Q CB 1.607 29.839 28.738 -0.844 0.000 1.189 334 Q HN 0.611 nan 8.270 nan 0.000 0.417 335 V N 4.645 124.330 119.914 -0.382 0.000 2.370 335 V HA 0.674 4.793 4.120 -0.001 0.000 0.283 335 V C 0.526 176.648 176.094 0.047 0.000 1.023 335 V CA 0.499 62.732 62.300 -0.111 0.000 0.857 335 V CB 0.480 32.295 31.823 -0.014 0.000 0.985 335 V HN 1.078 nan 8.190 nan 0.000 0.443 336 G N 4.794 113.602 108.800 0.013 0.000 2.757 336 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.638 336 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.638 336 G C -0.574 174.329 174.900 0.004 0.000 1.344 336 G CA -0.724 44.410 45.100 0.057 0.000 0.855 336 G HN 0.590 nan 8.290 nan 0.000 0.537 337 E N -0.537 119.669 120.200 0.010 0.000 2.322 337 E HA 0.524 4.873 4.350 -0.001 0.000 0.257 337 E C 0.574 177.116 176.600 -0.096 0.000 1.155 337 E CA -0.200 56.163 56.400 -0.061 0.000 0.936 337 E CB 0.488 30.141 29.700 -0.078 0.000 1.130 337 E HN 0.504 nan 8.360 nan 0.000 0.465 338 T N 1.419 115.879 114.554 -0.157 0.000 2.832 338 T HA 0.183 4.533 4.350 -0.001 0.000 0.296 338 T C -0.361 174.151 174.700 -0.313 0.000 0.968 338 T CA -0.122 61.859 62.100 -0.198 0.000 1.107 338 T CB -0.162 68.599 68.868 -0.178 0.000 0.916 338 T HN 0.195 nan 8.240 nan 0.000 0.517 339 F N 4.132 123.701 119.950 -0.635 0.000 2.411 339 F HA 0.389 4.915 4.527 -0.001 0.000 0.355 339 F C 0.487 175.940 175.800 -0.579 0.000 1.117 339 F CA -0.642 56.880 58.000 -0.798 0.000 1.139 339 F CB 0.454 38.522 39.000 -1.553 0.000 1.120 339 F HN 0.329 nan 8.300 nan 0.000 0.493 340 K N 5.127 124.961 120.400 -0.942 0.000 2.159 340 K HA 0.576 4.895 4.320 -0.001 0.000 0.266 340 K C -1.293 174.805 176.600 -0.837 0.000 0.975 340 K CA -0.924 54.800 56.287 -0.938 0.000 0.865 340 K CB 2.146 33.779 32.500 -1.446 0.000 1.087 340 K HN 0.356 nan 8.250 nan 0.000 0.446 341 V N 4.604 124.227 119.914 -0.484 0.000 2.326 341 V HA 0.218 4.337 4.120 -0.001 0.000 0.281 341 V C -2.366 173.804 176.094 0.126 0.000 1.015 341 V CA -2.455 59.744 62.300 -0.168 0.000 0.823 341 V CB 0.998 32.634 31.823 -0.311 0.000 1.009 341 V HN 0.642 nan 8.190 nan 0.000 0.436 342 P HA 0.060 nan 4.420 nan 0.000 0.264 342 P C 0.982 178.511 177.300 0.383 0.000 1.183 342 P CA 0.440 63.742 63.100 0.336 0.000 0.763 342 P CB 0.591 32.416 31.700 0.208 0.000 0.807 343 S N 1.390 117.274 115.700 0.306 0.000 2.488 343 S HA -0.146 4.323 4.470 -0.001 0.000 0.246 343 S C 1.617 176.325 174.600 0.181 0.000 0.992 343 S CA 1.598 59.994 58.200 0.327 0.000 0.963 343 S CB -0.737 62.562 63.200 0.164 0.000 0.754 343 S HN 0.661 nan 8.310 nan 0.000 0.519 344 S N -0.862 114.932 115.700 0.157 0.000 2.593 344 S HA 0.106 4.575 4.470 -0.001 0.000 0.217 344 S C 0.486 175.160 174.600 0.123 0.000 0.966 344 S CA -0.379 57.878 58.200 0.096 0.000 0.914 344 S CB -0.449 62.792 63.200 0.068 0.000 0.776 344 S HN 0.422 nan 8.310 nan 0.000 0.523 345 C N 3.904 123.337 119.300 0.223 0.000 2.955 345 C HA 0.481 4.940 4.460 -0.001 0.000 0.262 345 C C -1.204 173.976 174.990 0.317 0.000 1.279 345 C CA -1.578 57.592 59.018 0.254 0.000 1.615 345 C CB 0.635 28.558 27.740 0.306 0.000 1.755 345 C HN 0.432 nan 8.230 nan 0.000 0.452 346 P HA -0.088 nan 4.420 nan 0.000 0.224 346 P C 0.062 177.318 177.300 -0.073 0.000 1.142 346 P CA 1.410 64.376 63.100 -0.223 0.000 0.778 346 P CB 0.491 32.081 31.700 -0.184 0.000 0.764 347 I N -0.249 120.421 120.570 0.167 0.000 2.468 347 I HA 0.255 4.425 4.170 -0.001 0.000 0.285 347 I C -0.441 175.867 176.117 0.318 0.000 1.039 347 I CA -1.022 60.421 61.300 0.238 0.000 1.074 347 I CB 2.989 41.065 38.000 0.127 0.000 1.228 347 I HN -0.328 nan 8.210 nan 0.000 0.436 348 V N 5.800 125.958 119.914 0.405 0.000 2.581 348 V HA 0.600 4.719 4.120 -0.001 0.000 0.303 348 V C -0.187 176.022 176.094 0.192 0.000 1.041 348 V CA 0.106 62.578 62.300 0.288 0.000 0.907 348 V CB 2.318 34.301 31.823 0.266 0.000 0.994 348 V HN 0.763 nan 8.190 nan 0.000 0.442 349 T N 5.470 120.088 114.554 0.107 0.000 2.797 349 T HA 0.584 4.933 4.350 -0.001 0.000 0.279 349 T C -0.757 173.943 174.700 -0.000 0.000 0.991 349 T CA -0.311 61.829 62.100 0.066 0.000 0.979 349 T CB 1.471 70.358 68.868 0.031 0.000 0.943 349 T HN 0.526 nan 8.240 nan 0.000 0.444 350 V N 4.481 124.412 119.914 0.029 0.000 2.305 350 V HA 0.371 4.490 4.120 -0.001 0.000 0.275 350 V C -0.440 175.599 176.094 -0.092 0.000 1.020 350 V CA -0.997 61.269 62.300 -0.057 0.000 0.811 350 V CB 0.677 32.559 31.823 0.098 0.000 1.031 350 V HN 1.000 nan 8.190 nan 0.000 0.439 351 D N 2.959 123.259 120.400 -0.167 0.000 2.616 351 D HA 0.587 5.227 4.640 -0.001 0.000 0.260 351 D C 0.988 177.145 176.300 -0.239 0.000 1.158 351 D CA -0.254 53.674 54.000 -0.120 0.000 1.085 351 D CB 1.488 42.338 40.800 0.083 0.000 1.222 351 D HN 0.328 nan 8.370 nan 0.000 0.626 352 G N -1.555 107.159 108.800 -0.143 0.000 3.707 352 G HA2 0.193 4.152 3.960 -0.001 0.000 0.286 352 G HA3 0.193 4.152 3.960 -0.001 0.000 0.286 352 G C -0.552 174.156 174.900 -0.319 0.000 1.112 352 G CA -0.245 44.672 45.100 -0.305 0.000 0.861 352 G HN 0.209 nan 8.290 nan 0.000 0.534 353 Y N -0.466 119.713 120.300 -0.202 0.000 2.488 353 Y HA 0.346 4.896 4.550 -0.001 0.000 0.385 353 Y C 1.654 177.470 175.900 -0.140 0.000 1.371 353 Y CA -0.119 57.897 58.100 -0.141 0.000 1.712 353 Y CB 0.781 39.179 38.460 -0.104 0.000 1.715 353 Y HN -0.000 nan 8.280 nan 0.000 0.607 354 V N -3.113 116.847 119.914 0.076 0.000 3.502 354 V HA 0.220 4.339 4.120 -0.001 0.000 0.288 354 V C -0.041 176.067 176.094 0.023 0.000 1.461 354 V CA -0.000 62.303 62.300 0.005 0.000 1.029 354 V CB 0.275 32.089 31.823 -0.015 0.000 0.843 354 V HN 0.618 nan 8.190 nan 0.000 0.438 355 D N 3.666 124.095 120.400 0.047 0.000 2.434 355 D HA 0.162 4.801 4.640 -0.001 0.000 0.252 355 D C -1.130 175.207 176.300 0.061 0.000 1.185 355 D CA -1.267 52.760 54.000 0.045 0.000 0.886 355 D CB 2.035 42.860 40.800 0.042 0.000 1.148 355 D HN 0.288 nan 8.370 nan 0.000 0.483 356 P HA -0.015 nan 4.420 nan 0.000 0.235 356 P C 1.303 178.677 177.300 0.122 0.000 1.177 356 P CA 0.016 63.174 63.100 0.097 0.000 0.785 356 P CB 0.404 32.141 31.700 0.062 0.000 0.885 357 S N -0.050 115.708 115.700 0.097 0.000 2.429 357 S HA -0.126 4.343 4.470 -0.001 0.000 0.251 357 S C 1.474 176.150 174.600 0.126 0.000 1.104 357 S CA 1.853 60.107 58.200 0.091 0.000 1.130 357 S CB -1.315 61.931 63.200 0.078 0.000 1.000 357 S HN 0.672 nan 8.310 nan 0.000 0.449 358 G N -0.424 108.522 108.800 0.243 0.000 2.615 358 G HA2 0.297 4.257 3.960 -0.001 0.000 0.218 358 G HA3 0.297 4.257 3.960 -0.001 0.000 0.218 358 G C 0.644 175.723 174.900 0.298 0.000 1.339 358 G CA -0.117 45.198 45.100 0.357 0.000 0.884 358 G HN 1.605 nan 8.290 nan 0.000 0.559 359 G N -0.514 108.361 108.800 0.125 0.000 2.866 359 G HA2 0.027 3.986 3.960 -0.001 0.000 0.274 359 G HA3 0.027 3.986 3.960 -0.001 0.000 0.274 359 G C 0.784 175.873 174.900 0.314 0.000 1.413 359 G CA 1.413 46.597 45.100 0.141 0.000 0.997 359 G HN 2.485 nan 8.290 nan 0.000 0.559 360 D N 0.678 121.254 120.400 0.293 0.000 2.402 360 D HA 0.325 4.964 4.640 -0.001 0.000 0.216 360 D C 0.888 177.320 176.300 0.220 0.000 1.128 360 D CA 0.339 54.509 54.000 0.284 0.000 0.833 360 D CB 0.313 41.235 40.800 0.203 0.000 0.971 360 D HN 0.656 nan 8.370 nan 0.000 0.503 361 R N 0.179 120.807 120.500 0.214 0.000 2.515 361 R HA 0.354 4.694 4.340 -0.001 0.000 0.291 361 R C -2.014 174.216 176.300 -0.117 0.000 1.046 361 R CA -0.807 55.313 56.100 0.035 0.000 0.914 361 R CB 0.974 31.299 30.300 0.041 0.000 1.191 361 R HN -0.030 nan 8.270 nan 0.000 0.435 362 F N 5.788 125.340 119.950 -0.664 0.000 2.347 362 F HA 0.435 4.962 4.527 -0.001 0.000 0.366 362 F C -0.852 174.690 175.800 -0.429 0.000 1.107 362 F CA -1.323 56.096 58.000 -0.968 0.000 1.058 362 F CB 0.512 38.515 39.000 -1.661 0.000 1.236 362 F HN 0.439 nan 8.300 nan 0.000 0.456 363 C N 6.786 125.942 119.300 -0.241 0.000 2.463 363 C HA 0.404 4.864 4.460 -0.001 0.000 0.380 363 C C 1.573 176.224 174.990 -0.565 0.000 1.264 363 C CA -0.516 58.305 59.018 -0.329 0.000 2.161 363 C CB 0.646 28.324 27.740 -0.104 0.000 2.515 363 C HN 0.916 nan 8.230 nan 0.000 0.565 364 L N 1.799 122.657 121.223 -0.608 0.000 2.781 364 L HA 0.237 4.576 4.340 -0.001 0.000 0.245 364 L C 2.366 178.979 176.870 -0.428 0.000 1.118 364 L CA 0.593 54.997 54.840 -0.727 0.000 0.918 364 L CB -0.677 40.729 42.059 -1.088 0.000 1.246 364 L HN 0.947 nan 8.230 nan 0.000 0.526 365 G N 0.997 109.609 108.800 -0.315 0.000 2.432 365 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.219 365 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.219 365 G C 1.492 176.299 174.900 -0.156 0.000 1.135 365 G CA 0.763 45.725 45.100 -0.229 0.000 0.767 365 G HN 0.450 nan 8.290 nan 0.000 0.550 366 Q N 0.416 120.140 119.800 -0.127 0.000 2.425 366 Q HA 0.163 4.503 4.340 -0.001 0.000 0.204 366 Q C 0.910 176.875 176.000 -0.059 0.000 0.933 366 Q CA -0.128 55.630 55.803 -0.076 0.000 0.939 366 Q CB -0.414 28.297 28.738 -0.045 0.000 1.044 366 Q HN 0.384 nan 8.270 nan 0.000 0.513 367 L N 2.248 123.426 121.223 -0.075 0.000 2.453 367 L HA 0.172 4.512 4.340 -0.001 0.000 0.272 367 L C 0.256 177.118 176.870 -0.014 0.000 1.182 367 L CA -0.154 54.667 54.840 -0.030 0.000 0.858 367 L CB 0.628 42.677 42.059 -0.017 0.000 1.120 367 L HN -0.008 nan 8.230 nan 0.000 0.474 368 S N 1.877 117.570 115.700 -0.011 0.000 2.690 368 S HA 0.496 4.966 4.470 -0.001 0.000 0.291 368 S C -0.293 174.290 174.600 -0.028 0.000 1.138 368 S CA -0.659 57.527 58.200 -0.023 0.000 1.013 368 S CB 1.505 64.685 63.200 -0.034 0.000 1.053 368 S HN 0.684 nan 8.310 nan 0.000 0.539 369 N N 0.293 118.964 118.700 -0.049 0.000 3.049 369 N HA 0.026 4.766 4.740 -0.001 0.000 0.241 369 N C 0.191 175.633 175.510 -0.113 0.000 1.323 369 N CA -0.267 52.733 53.050 -0.083 0.000 0.824 369 N CB 0.265 38.728 38.487 -0.040 0.000 1.557 369 N HN 0.305 nan 8.380 nan 0.000 0.612 370 V N 0.887 120.677 119.914 -0.206 0.000 2.794 370 V HA -0.177 3.943 4.120 -0.001 0.000 0.260 370 V C 0.997 177.018 176.094 -0.122 0.000 1.103 370 V CA 1.796 63.977 62.300 -0.199 0.000 1.125 370 V CB -0.977 30.691 31.823 -0.258 0.000 0.702 370 V HN 0.697 nan 8.190 nan 0.000 0.494 371 H N -0.658 118.407 119.070 -0.009 0.000 2.575 371 H HA 0.329 4.884 4.556 -0.000 0.000 0.267 371 H C 1.380 176.706 175.328 -0.003 0.000 0.966 371 H CA -0.405 55.639 56.048 -0.006 0.000 1.165 371 H CB 0.205 29.963 29.762 -0.007 0.000 1.433 371 H HN 0.390 nan 8.280 nan 0.000 0.544 372 R N 2.729 123.277 120.500 0.081 0.000 2.566 372 R HA -0.050 4.290 4.340 -0.001 0.000 0.273 372 R C 0.141 176.471 176.300 0.048 0.000 0.981 372 R CA 0.694 56.825 56.100 0.051 0.000 1.091 372 R CB 0.450 30.764 30.300 0.023 0.000 0.924 372 R HN 0.265 nan 8.270 nan 0.000 0.411 373 T N -0.598 113.982 114.554 0.043 0.000 2.922 373 T HA 0.138 4.488 4.350 -0.001 0.000 0.281 373 T C 0.891 175.606 174.700 0.025 0.000 1.005 373 T CA -0.790 61.330 62.100 0.034 0.000 0.982 373 T CB 1.436 70.324 68.868 0.033 0.000 1.158 373 T HN 0.735 nan 8.240 nan 0.000 0.566 374 E N -0.468 119.745 120.200 0.021 0.000 2.347 374 E HA 0.045 4.394 4.350 -0.001 0.000 0.196 374 E C 1.993 178.604 176.600 0.020 0.000 1.008 374 E CA 0.623 57.032 56.400 0.016 0.000 0.852 374 E CB -0.345 29.363 29.700 0.014 0.000 0.783 374 E HN 0.724 nan 8.360 nan 0.000 0.505 375 A N 0.662 123.498 122.820 0.027 0.000 1.903 375 A HA -0.017 4.303 4.320 -0.001 0.000 0.213 375 A C 2.001 179.608 177.584 0.040 0.000 1.185 375 A CA 0.415 52.472 52.037 0.034 0.000 0.628 375 A CB -0.273 18.748 19.000 0.036 0.000 0.830 375 A HN 0.238 nan 8.150 nan 0.000 0.446 376 I N -0.115 120.480 120.570 0.041 0.000 2.361 376 I HA -0.242 3.927 4.170 -0.001 0.000 0.251 376 I C 2.363 178.501 176.117 0.035 0.000 1.133 376 I CA 1.320 62.650 61.300 0.051 0.000 1.413 376 I CB -0.374 37.656 38.000 0.051 0.000 1.073 376 I HN 0.444 nan 8.210 nan 0.000 0.424 377 E N 0.467 120.677 120.200 0.017 0.000 2.047 377 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 377 E C 2.345 178.930 176.600 -0.026 0.000 0.987 377 E CA 0.705 57.100 56.400 -0.009 0.000 0.799 377 E CB 0.039 29.731 29.700 -0.012 0.000 0.752 377 E HN 0.312 nan 8.360 nan 0.000 0.449 378 R N 0.618 121.115 120.500 -0.006 0.000 2.080 378 R HA -0.113 4.227 4.340 -0.001 0.000 0.236 378 R C 2.253 178.552 176.300 -0.002 0.000 1.137 378 R CA 1.424 57.520 56.100 -0.006 0.000 0.943 378 R CB -1.137 29.185 30.300 0.037 0.000 0.846 378 R HN 0.183 nan 8.270 nan 0.000 0.431 379 A N 1.293 124.141 122.820 0.047 0.000 1.865 379 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 379 A C 2.247 179.850 177.584 0.032 0.000 1.191 379 A CA 1.600 53.686 52.037 0.082 0.000 0.623 379 A CB -0.526 18.536 19.000 0.103 0.000 0.826 379 A HN 0.269 nan 8.150 nan 0.000 0.444 380 R N -1.174 119.329 120.500 0.005 0.000 2.211 380 R HA -0.149 4.191 4.340 -0.001 0.000 0.240 380 R C 1.773 177.992 176.300 -0.136 0.000 1.144 380 R CA 1.084 57.156 56.100 -0.047 0.000 0.992 380 R CB -0.449 29.828 30.300 -0.038 0.000 0.869 380 R HN 0.404 nan 8.270 nan 0.000 0.462 381 L N -0.070 121.038 121.223 -0.192 0.000 2.056 381 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 381 L C 1.887 178.544 176.870 -0.355 0.000 1.078 381 L CA 1.834 56.478 54.840 -0.327 0.000 0.749 381 L CB -0.587 41.190 42.059 -0.471 0.000 0.901 381 L HN 0.261 nan 8.230 nan 0.000 0.433 382 H N -1.523 117.512 119.070 -0.058 0.000 2.548 382 H HA 0.160 4.715 4.556 -0.001 0.000 0.265 382 H C 2.265 177.616 175.328 0.038 0.000 0.969 382 H CA 0.325 56.364 56.048 -0.015 0.000 1.155 382 H CB 0.286 29.886 29.762 -0.271 0.000 1.394 382 H HN 0.327 nan 8.280 nan 0.000 0.570 383 I N 0.457 121.033 120.570 0.009 0.000 2.118 383 I HA -0.243 3.927 4.170 -0.001 0.000 0.241 383 I C 2.112 178.192 176.117 -0.062 0.000 1.070 383 I CA 1.179 62.401 61.300 -0.130 0.000 1.327 383 I CB -0.560 37.177 38.000 -0.439 0.000 1.034 383 I HN 0.357 nan 8.210 nan 0.000 0.405 384 G N 1.260 110.017 108.800 -0.072 0.000 2.634 384 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.309 384 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.309 384 G C 0.932 175.938 174.900 0.177 0.000 1.265 384 G CA 0.574 45.687 45.100 0.021 0.000 0.998 384 G HN 0.221 nan 8.290 nan 0.000 0.551 385 K N 2.848 123.389 120.400 0.235 0.000 2.442 385 K HA 0.023 4.342 4.320 -0.001 0.000 0.199 385 K C 2.177 178.839 176.600 0.103 0.000 1.044 385 K CA 1.863 58.258 56.287 0.180 0.000 0.941 385 K CB -1.095 31.472 32.500 0.113 0.000 0.759 385 K HN 1.801 nan 8.250 nan 0.000 0.472 386 G N 0.746 109.593 108.800 0.077 0.000 2.629 386 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.313 386 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.313 386 G C 0.143 175.191 174.900 0.247 0.000 1.217 386 G CA 1.142 46.292 45.100 0.084 0.000 0.994 386 G HN 0.517 nan 8.290 nan 0.000 0.549 387 V N -3.845 116.232 119.914 0.272 0.000 3.206 387 V HA 0.853 4.973 4.120 -0.001 0.000 0.305 387 V C -0.794 175.423 176.094 0.204 0.000 1.257 387 V CA -0.526 61.927 62.300 0.256 0.000 1.057 387 V CB 1.874 33.877 31.823 0.299 0.000 1.075 387 V HN 1.089 nan 8.190 nan 0.000 0.443 388 Q N 1.355 121.280 119.800 0.209 0.000 2.330 388 Q HA 0.681 5.021 4.340 -0.001 0.000 0.269 388 Q C -1.568 174.594 176.000 0.270 0.000 1.022 388 Q CA -0.633 55.297 55.803 0.211 0.000 0.796 388 Q CB 2.512 31.357 28.738 0.178 0.000 1.271 388 Q HN 0.752 nan 8.270 nan 0.000 0.450 389 L N 2.371 123.777 121.223 0.305 0.000 2.276 389 L HA 0.466 4.806 4.340 -0.001 0.000 0.286 389 L C -0.195 176.955 176.870 0.467 0.000 1.024 389 L CA -0.368 54.706 54.840 0.390 0.000 0.826 389 L CB 1.298 43.589 42.059 0.387 0.000 1.211 389 L HN 0.553 nan 8.230 nan 0.000 0.422 390 E N 2.834 123.260 120.200 0.377 0.000 2.158 390 E HA 0.236 4.585 4.350 -0.001 0.000 0.271 390 E C -1.419 175.200 176.600 0.032 0.000 0.911 390 E CA -0.622 55.900 56.400 0.203 0.000 0.767 390 E CB 2.123 31.961 29.700 0.230 0.000 1.120 390 E HN 0.642 nan 8.360 nan 0.000 0.405 391 C N 6.226 125.258 119.300 -0.447 0.000 2.239 391 C HA 0.461 4.920 4.460 -0.001 0.000 0.325 391 C C -0.333 174.482 174.990 -0.292 0.000 1.231 391 C CA -0.447 58.199 59.018 -0.620 0.000 1.652 391 C CB -1.023 25.692 27.740 -1.708 0.000 2.284 391 C HN 0.690 nan 8.230 nan 0.000 0.499 392 K N 4.146 124.521 120.400 -0.042 0.000 2.185 392 K HA 0.689 5.008 4.320 -0.001 0.000 0.240 392 K C 0.890 177.497 176.600 0.011 0.000 0.983 392 K CA 0.368 56.653 56.287 -0.003 0.000 0.873 392 K CB 1.511 34.067 32.500 0.095 0.000 1.118 392 K HN 1.073 nan 8.250 nan 0.000 0.441 393 G N 1.266 110.065 108.800 -0.002 0.000 2.574 393 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.282 393 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.282 393 G C 0.799 175.697 174.900 -0.004 0.000 1.257 393 G CA 0.739 45.842 45.100 0.005 0.000 0.956 393 G HN 0.808 nan 8.290 nan 0.000 0.560 394 E N 0.100 120.308 120.200 0.014 0.000 2.072 394 E HA 0.184 4.533 4.350 -0.001 0.000 0.190 394 E C 1.857 178.488 176.600 0.053 0.000 0.982 394 E CA 1.410 57.825 56.400 0.023 0.000 0.803 394 E CB -0.341 29.372 29.700 0.023 0.000 0.755 394 E HN 1.291 nan 8.360 nan 0.000 0.453 395 G N 0.709 109.562 108.800 0.090 0.000 5.580 395 G HA2 0.036 3.996 3.960 -0.001 0.000 0.197 395 G HA3 0.036 3.996 3.960 -0.001 0.000 0.197 395 G C -1.212 173.861 174.900 0.287 0.000 0.741 395 G CA -0.565 44.641 45.100 0.175 0.000 0.692 395 G HN 0.006 nan 8.290 nan 0.000 0.300 396 D N 0.483 120.989 120.400 0.176 0.000 2.341 396 D HA 0.505 5.144 4.640 -0.001 0.000 0.245 396 D C 0.071 176.512 176.300 0.235 0.000 1.106 396 D CA 0.190 54.300 54.000 0.184 0.000 0.905 396 D CB 2.308 43.172 40.800 0.107 0.000 1.202 396 D HN 0.004 nan 8.370 nan 0.000 0.426 397 V N 2.078 122.122 119.914 0.217 0.000 2.588 397 V HA 0.458 4.578 4.120 -0.001 0.000 0.304 397 V C -0.940 175.172 176.094 0.031 0.000 1.042 397 V CA -0.814 61.612 62.300 0.211 0.000 0.877 397 V CB 1.338 33.312 31.823 0.251 0.000 0.996 397 V HN 0.502 nan 8.190 nan 0.000 0.425 398 W N 2.643 123.973 121.300 0.050 0.000 2.706 398 W HA 0.795 5.455 4.660 -0.001 0.000 0.346 398 W C -0.606 175.961 176.519 0.080 0.000 1.071 398 W CA -0.701 56.630 57.345 -0.024 0.000 1.206 398 W CB 1.882 31.270 29.460 -0.120 0.000 1.413 398 W HN 0.286 nan 8.180 nan 0.000 0.542 399 V N 2.549 122.618 119.914 0.258 0.000 2.604 399 V HA 0.552 4.671 4.120 -0.001 0.000 0.305 399 V C -0.605 175.703 176.094 0.357 0.000 1.043 399 V CA -1.333 61.121 62.300 0.258 0.000 0.888 399 V CB 1.860 33.762 31.823 0.132 0.000 0.995 399 V HN 0.495 nan 8.190 nan 0.000 0.429 400 R N 3.679 124.399 120.500 0.366 0.000 2.422 400 R HA 0.432 4.771 4.340 -0.001 0.000 0.307 400 R C -0.803 175.642 176.300 0.241 0.000 1.004 400 R CA -0.388 55.934 56.100 0.369 0.000 0.882 400 R CB 1.003 31.492 30.300 0.315 0.000 1.164 400 R HN 0.762 nan 8.270 nan 0.000 0.489 401 C N 7.022 126.451 119.300 0.215 0.000 2.492 401 C HA 0.228 4.687 4.460 -0.001 0.000 0.362 401 C C 1.291 176.378 174.990 0.162 0.000 1.207 401 C CA -0.397 58.731 59.018 0.184 0.000 1.626 401 C CB -1.238 26.595 27.740 0.155 0.000 2.239 401 C HN 0.979 nan 8.230 nan 0.000 0.547 402 L N 4.626 125.943 121.223 0.157 0.000 2.554 402 L HA 0.127 4.466 4.340 -0.001 0.000 0.225 402 L C 1.724 178.670 176.870 0.127 0.000 1.104 402 L CA 0.170 55.083 54.840 0.121 0.000 0.866 402 L CB -0.392 41.725 42.059 0.097 0.000 1.047 402 L HN 0.718 nan 8.230 nan 0.000 0.468 403 S N -0.241 115.557 115.700 0.164 0.000 2.589 403 S HA -0.038 4.432 4.470 -0.001 0.000 0.265 403 S C 0.898 175.585 174.600 0.144 0.000 1.342 403 S CA -0.387 57.920 58.200 0.178 0.000 1.005 403 S CB 0.704 64.053 63.200 0.248 0.000 0.909 403 S HN 0.175 nan 8.310 nan 0.000 0.555 404 D N 0.342 120.817 120.400 0.125 0.000 2.323 404 D HA 0.080 4.720 4.640 -0.001 0.000 0.209 404 D C 0.262 176.476 176.300 -0.143 0.000 0.973 404 D CA 0.879 54.873 54.000 -0.010 0.000 0.874 404 D CB -0.078 40.682 40.800 -0.066 0.000 0.930 404 D HN 0.549 nan 8.370 nan 0.000 0.521 405 H N -0.208 118.940 119.070 0.129 0.000 2.533 405 H HA 0.559 5.115 4.556 -0.001 0.000 0.343 405 H C -0.014 175.386 175.328 0.120 0.000 1.160 405 H CA -0.884 55.239 56.048 0.125 0.000 1.218 405 H CB 1.636 31.482 29.762 0.141 0.000 1.566 405 H HN -0.122 nan 8.280 nan 0.000 0.522 406 A N 2.201 125.122 122.820 0.169 0.000 2.407 406 A HA 0.340 4.660 4.320 -0.001 0.000 0.248 406 A C 0.152 177.729 177.584 -0.012 0.000 1.082 406 A CA -0.340 51.656 52.037 -0.069 0.000 0.785 406 A CB 0.200 18.950 19.000 -0.417 0.000 1.020 406 A HN 0.380 nan 8.150 nan 0.000 0.489 407 V N 1.518 121.358 119.914 -0.122 0.000 2.630 407 V HA 0.492 4.611 4.120 -0.001 0.000 0.305 407 V C -0.931 175.009 176.094 -0.257 0.000 1.046 407 V CA -0.186 62.126 62.300 0.020 0.000 0.934 407 V CB 1.370 33.232 31.823 0.065 0.000 1.003 407 V HN 0.664 nan 8.190 nan 0.000 0.451 408 F N 2.663 122.598 119.950 -0.025 0.000 2.382 408 F HA 0.553 5.080 4.527 -0.000 0.000 0.361 408 F C 0.103 175.938 175.800 0.058 0.000 1.109 408 F CA -0.703 57.243 58.000 -0.090 0.000 1.031 408 F CB 1.424 40.278 39.000 -0.244 0.000 1.234 408 F HN 0.124 nan 8.300 nan 0.000 0.445 409 V N 3.080 123.059 119.914 0.108 0.000 2.743 409 V HA 0.375 4.494 4.120 -0.001 0.000 0.301 409 V C -0.131 176.102 176.094 0.231 0.000 1.057 409 V CA -0.713 61.675 62.300 0.147 0.000 1.006 409 V CB 1.660 33.487 31.823 0.007 0.000 1.024 409 V HN 0.609 nan 8.190 nan 0.000 0.473 410 Q N 2.831 122.764 119.800 0.222 0.000 2.454 410 Q HA 0.403 4.743 4.340 -0.001 0.000 0.255 410 Q C -1.080 174.904 176.000 -0.027 0.000 1.034 410 Q CA -0.009 55.894 55.803 0.166 0.000 0.736 410 Q CB 1.596 30.433 28.738 0.166 0.000 1.210 410 Q HN 0.811 nan 8.270 nan 0.000 0.500 411 S N 3.610 119.276 115.700 -0.057 0.000 2.594 411 S HA 0.388 4.858 4.470 -0.001 0.000 0.296 411 S C 0.031 174.560 174.600 -0.118 0.000 1.124 411 S CA -0.342 57.794 58.200 -0.107 0.000 1.011 411 S CB 0.583 63.738 63.200 -0.076 0.000 1.016 411 S HN 0.521 nan 8.310 nan 0.000 0.485 412 Y N 3.264 123.630 120.300 0.110 0.000 2.274 412 Y HA -0.065 4.484 4.550 -0.001 0.000 0.290 412 Y C 1.867 177.815 175.900 0.080 0.000 1.145 412 Y CA 1.598 59.755 58.100 0.095 0.000 1.203 412 Y CB -0.652 37.868 38.460 0.101 0.000 0.984 412 Y HN 0.920 nan 8.280 nan 0.000 0.533 413 Y N 0.288 120.637 120.300 0.082 0.000 2.089 413 Y HA -0.240 4.309 4.550 -0.001 0.000 0.282 413 Y C 2.091 177.931 175.900 -0.101 0.000 1.139 413 Y CA 1.581 59.663 58.100 -0.031 0.000 1.123 413 Y CB -0.770 37.635 38.460 -0.092 0.000 0.980 413 Y HN -0.003 nan 8.280 nan 0.000 0.493 414 L N 0.139 121.199 121.223 -0.272 0.000 2.129 414 L HA -0.274 4.065 4.340 -0.001 0.000 0.212 414 L C 2.120 178.835 176.870 -0.257 0.000 1.087 414 L CA 1.566 56.069 54.840 -0.562 0.000 0.757 414 L CB -0.796 40.497 42.059 -1.277 0.000 0.896 414 L HN 0.324 nan 8.230 nan 0.000 0.434 415 D N 0.002 120.381 120.400 -0.035 0.000 2.078 415 D HA -0.199 4.440 4.640 -0.001 0.000 0.193 415 D C 2.248 178.560 176.300 0.020 0.000 0.990 415 D CA 1.174 55.251 54.000 0.129 0.000 0.827 415 D CB -0.207 40.686 40.800 0.155 0.000 0.975 415 D HN 0.219 nan 8.370 nan 0.000 0.451 416 R N 0.710 121.189 120.500 -0.035 0.000 2.091 416 R HA -0.125 4.214 4.340 -0.001 0.000 0.238 416 R C 1.916 178.132 176.300 -0.140 0.000 1.136 416 R CA 1.032 57.088 56.100 -0.072 0.000 0.959 416 R CB 0.065 30.321 30.300 -0.074 0.000 0.856 416 R HN 0.172 nan 8.270 nan 0.000 0.437 417 E N -0.518 119.518 120.200 -0.274 0.000 2.333 417 E HA -0.140 4.209 4.350 -0.001 0.000 0.198 417 E C 1.101 177.631 176.600 -0.117 0.000 1.007 417 E CA 1.019 57.254 56.400 -0.275 0.000 0.845 417 E CB 0.162 29.582 29.700 -0.467 0.000 0.766 417 E HN 0.361 nan 8.360 nan 0.000 0.507 418 A N -0.230 122.562 122.820 -0.047 0.000 2.387 418 A HA 0.388 4.707 4.320 -0.001 0.000 0.234 418 A C 1.486 179.062 177.584 -0.014 0.000 1.253 418 A CA 0.609 52.645 52.037 -0.002 0.000 0.894 418 A CB 0.095 19.135 19.000 0.067 0.000 0.963 418 A HN 0.193 nan 8.150 nan 0.000 0.508 419 G N -0.059 108.725 108.800 -0.026 0.000 2.203 419 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.263 419 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.263 419 G C 0.288 175.183 174.900 -0.008 0.000 1.012 419 G CA 0.429 45.518 45.100 -0.019 0.000 0.749 419 G HN 0.483 nan 8.290 nan 0.000 0.512 420 R N -0.181 120.318 120.500 -0.002 0.000 2.596 420 R HA 0.752 5.092 4.340 -0.001 0.000 0.267 420 R C 0.664 176.977 176.300 0.021 0.000 1.026 420 R CA 0.042 56.142 56.100 0.000 0.000 1.087 420 R CB 0.929 31.216 30.300 -0.021 0.000 1.132 420 R HN 0.548 nan 8.270 nan 0.000 0.531 421 A N 2.333 125.170 122.820 0.028 0.000 2.351 421 A HA 0.391 4.710 4.320 -0.001 0.000 0.257 421 A C -2.065 175.574 177.584 0.092 0.000 1.087 421 A CA -1.386 50.680 52.037 0.049 0.000 0.798 421 A CB -0.264 18.764 19.000 0.046 0.000 1.033 421 A HN 0.331 nan 8.150 nan 0.000 0.488 422 P HA 0.177 nan 4.420 nan 0.000 0.258 422 P C 0.945 178.432 177.300 0.312 0.000 1.187 422 P CA 2.150 65.397 63.100 0.244 0.000 0.767 422 P CB 0.250 32.014 31.700 0.107 0.000 0.770 423 G N 2.875 111.880 108.800 0.341 0.000 2.159 423 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.256 423 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.256 423 G C 0.173 175.142 174.900 0.114 0.000 0.977 423 G CA 0.111 45.325 45.100 0.191 0.000 0.652 423 G HN 0.598 nan 8.290 nan 0.000 0.531 424 D N 0.740 121.180 120.400 0.068 0.000 2.622 424 D HA 0.663 5.303 4.640 -0.001 0.000 0.262 424 D C 0.236 176.366 176.300 -0.284 0.000 1.189 424 D CA 0.916 54.929 54.000 0.023 0.000 0.985 424 D CB -0.154 40.686 40.800 0.068 0.000 0.994 424 D HN 1.308 nan 8.370 nan 0.000 0.513 425 A N 0.744 123.200 122.820 -0.607 0.000 2.602 425 A HA 0.414 4.733 4.320 -0.001 0.000 0.301 425 A C -1.836 175.318 177.584 -0.716 0.000 0.972 425 A CA -0.773 50.652 52.037 -1.019 0.000 0.704 425 A CB 0.632 19.266 19.000 -0.611 0.000 1.264 425 A HN 0.111 nan 8.150 nan 0.000 0.410 426 V N 2.756 122.222 119.914 -0.747 0.000 2.407 426 V HA 0.450 4.570 4.120 -0.001 0.000 0.291 426 V C -0.767 175.004 176.094 -0.537 0.000 1.018 426 V CA -0.392 61.557 62.300 -0.586 0.000 0.842 426 V CB 1.380 32.739 31.823 -0.773 0.000 0.996 426 V HN 0.874 nan 8.190 nan 0.000 0.426 427 H N 3.289 122.232 119.070 -0.211 0.000 2.761 427 H HA 0.313 4.868 4.556 -0.001 0.000 0.284 427 H C 0.215 175.413 175.328 -0.216 0.000 1.105 427 H CA -0.209 55.763 56.048 -0.125 0.000 1.352 427 H CB 0.546 30.185 29.762 -0.205 0.000 1.423 427 H HN 0.510 nan 8.280 nan 0.000 0.464 428 K N 4.410 124.689 120.400 -0.202 0.000 2.312 428 K HA 0.229 4.549 4.320 -0.001 0.000 0.287 428 K C -0.722 175.661 176.600 -0.362 0.000 1.062 428 K CA -0.328 55.591 56.287 -0.614 0.000 0.934 428 K CB 0.377 32.380 32.500 -0.828 0.000 1.027 428 K HN 0.589 nan 8.250 nan 0.000 0.478 429 I N 5.853 126.178 120.570 -0.409 0.000 2.312 429 I HA 0.143 4.312 4.170 -0.001 0.000 0.290 429 I C -0.520 175.477 176.117 -0.199 0.000 1.008 429 I CA -0.920 60.291 61.300 -0.149 0.000 1.226 429 I CB 0.594 38.549 38.000 -0.075 0.000 1.371 429 I HN 0.581 nan 8.210 nan 0.000 0.468 430 Y N 7.288 127.602 120.300 0.022 0.000 2.397 430 Y HA 0.147 4.696 4.550 -0.001 0.000 0.335 430 Y C -1.867 174.068 175.900 0.060 0.000 1.213 430 Y CA -1.811 56.310 58.100 0.034 0.000 1.391 430 Y CB -0.036 38.459 38.460 0.058 0.000 1.293 430 Y HN 0.396 nan 8.280 nan 0.000 0.557 431 P HA -0.115 nan 4.420 nan 0.000 0.261 431 P C 0.403 177.795 177.300 0.153 0.000 1.173 431 P CA 1.942 65.132 63.100 0.150 0.000 0.760 431 P CB 0.629 32.397 31.700 0.113 0.000 0.783 432 S N 1.072 116.856 115.700 0.140 0.000 2.427 432 S HA -0.233 4.237 4.470 -0.001 0.000 0.253 432 S C 0.599 175.300 174.600 0.169 0.000 1.246 432 S CA 0.521 58.799 58.200 0.130 0.000 1.421 432 S CB -2.397 60.863 63.200 0.099 0.000 1.769 432 S HN 0.740 nan 8.310 nan 0.000 0.620 433 A N 1.107 124.047 122.820 0.200 0.000 2.483 433 A HA 0.533 4.852 4.320 -0.001 0.000 0.238 433 A C -0.304 177.466 177.584 0.310 0.000 1.070 433 A CA 0.818 52.998 52.037 0.238 0.000 0.770 433 A CB 0.026 19.173 19.000 0.245 0.000 1.008 433 A HN 1.616 nan 8.150 nan 0.000 0.497 434 Y N 4.244 124.653 120.300 0.182 0.000 2.594 434 Y HA 0.498 5.048 4.550 -0.001 0.000 0.338 434 Y C -0.783 175.336 175.900 0.366 0.000 1.019 434 Y CA -1.675 56.564 58.100 0.233 0.000 1.306 434 Y CB 0.883 39.445 38.460 0.169 0.000 1.094 434 Y HN 0.702 nan 8.280 nan 0.000 0.534 435 I N 3.159 123.758 120.570 0.048 0.000 2.730 435 I HA 0.514 4.684 4.170 -0.001 0.000 0.298 435 I C -1.140 174.749 176.117 -0.381 0.000 1.089 435 I CA -1.185 60.081 61.300 -0.056 0.000 1.041 435 I CB 2.086 40.079 38.000 -0.012 0.000 1.235 435 I HN 0.620 nan 8.210 nan 0.000 0.423 436 K N 4.258 123.999 120.400 -1.098 0.000 2.412 436 K HA 0.305 4.624 4.320 -0.001 0.000 0.284 436 K C 0.460 176.682 176.600 -0.631 0.000 1.046 436 K CA 0.093 55.447 56.287 -1.554 0.000 0.999 436 K CB 0.715 32.010 32.500 -2.009 0.000 0.941 436 K HN 0.663 nan 8.250 nan 0.000 0.474 437 V N 2.114 121.753 119.914 -0.457 0.000 3.528 437 V HA 0.387 4.506 4.120 -0.001 0.000 0.294 437 V C -0.379 175.668 176.094 -0.079 0.000 1.404 437 V CA -0.378 61.821 62.300 -0.168 0.000 1.065 437 V CB -0.677 31.088 31.823 -0.097 0.000 0.904 437 V HN 0.657 nan 8.190 nan 0.000 0.435 438 F N 1.190 120.807 119.950 -0.556 0.000 2.639 438 F HA 0.661 5.187 4.527 -0.001 0.000 0.326 438 F C -2.043 173.375 175.800 -0.637 0.000 1.150 438 F CA -0.859 56.837 58.000 -0.506 0.000 1.057 438 F CB 1.731 40.621 39.000 -0.182 0.000 1.300 438 F HN 0.060 nan 8.300 nan 0.000 0.486 439 D N 6.343 125.872 120.400 -1.452 0.000 2.471 439 D HA 0.272 4.912 4.640 -0.001 0.000 0.245 439 D C 0.767 176.501 176.300 -0.942 0.000 1.116 439 D CA -0.401 53.007 54.000 -0.987 0.000 0.853 439 D CB 1.393 41.740 40.800 -0.755 0.000 1.123 439 D HN 0.697 nan 8.370 nan 0.000 0.540 440 L N 3.484 124.322 121.223 -0.641 0.000 1.997 440 L HA -0.242 4.097 4.340 -0.001 0.000 0.216 440 L C 2.191 178.968 176.870 -0.155 0.000 1.074 440 L CA 1.319 55.985 54.840 -0.289 0.000 0.763 440 L CB -0.062 41.991 42.059 -0.010 0.000 0.890 440 L HN 0.498 nan 8.230 nan 0.000 0.434 441 R N -0.650 119.778 120.500 -0.120 0.000 2.080 441 R HA -0.206 4.134 4.340 -0.001 0.000 0.236 441 R C 2.080 178.371 176.300 -0.015 0.000 1.137 441 R CA 1.318 57.402 56.100 -0.027 0.000 0.943 441 R CB -0.980 29.307 30.300 -0.022 0.000 0.846 441 R HN 0.495 nan 8.270 nan 0.000 0.431 442 Q N 0.916 120.665 119.800 -0.085 0.000 2.112 442 Q HA -0.185 4.154 4.340 -0.001 0.000 0.206 442 Q C 2.198 178.175 176.000 -0.039 0.000 0.987 442 Q CA 1.893 57.675 55.803 -0.036 0.000 0.858 442 Q CB -0.624 28.122 28.738 0.013 0.000 0.905 442 Q HN 0.369 nan 8.270 nan 0.000 0.420 443 C N 0.136 119.360 119.300 -0.127 0.000 2.453 443 C HA -0.145 4.314 4.460 -0.001 0.000 0.277 443 C C 2.794 177.806 174.990 0.036 0.000 1.262 443 C CA 1.373 60.363 59.018 -0.046 0.000 1.718 443 C CB -1.214 26.475 27.740 -0.084 0.000 2.031 443 C HN 0.757 nan 8.230 nan 0.000 0.480 444 H N 0.634 119.688 119.070 -0.027 0.000 2.319 444 H HA -0.088 4.468 4.556 -0.001 0.000 0.299 444 H C 2.491 177.818 175.328 -0.001 0.000 1.092 444 H CA 2.311 58.360 56.048 0.002 0.000 1.302 444 H CB -0.249 29.515 29.762 0.003 0.000 1.373 444 H HN 0.437 nan 8.280 nan 0.000 0.497 445 R N -0.383 120.119 120.500 0.004 0.000 2.094 445 R HA -0.222 4.118 4.340 -0.001 0.000 0.239 445 R C 2.466 178.719 176.300 -0.079 0.000 1.137 445 R CA 1.828 57.904 56.100 -0.040 0.000 0.943 445 R CB -0.381 29.926 30.300 0.012 0.000 0.850 445 R HN 0.372 nan 8.270 nan 0.000 0.433 446 Q N 0.770 120.541 119.800 -0.049 0.000 2.112 446 Q HA -0.164 4.176 4.340 -0.001 0.000 0.206 446 Q C 1.993 177.948 176.000 -0.073 0.000 0.987 446 Q CA 1.890 57.664 55.803 -0.048 0.000 0.858 446 Q CB -0.169 28.554 28.738 -0.025 0.000 0.905 446 Q HN 0.304 nan 8.270 nan 0.000 0.420 447 M N -0.461 119.082 119.600 -0.094 0.000 2.065 447 M HA -0.273 4.207 4.480 -0.001 0.000 0.259 447 M C 2.328 178.554 176.300 -0.124 0.000 1.071 447 M CA 2.179 57.416 55.300 -0.104 0.000 1.109 447 M CB -0.419 32.112 32.600 -0.115 0.000 1.313 447 M HN 0.285 nan 8.290 nan 0.000 0.408 448 Q N -0.410 119.272 119.800 -0.197 0.000 2.152 448 Q HA -0.279 4.060 4.340 -0.001 0.000 0.206 448 Q C 2.066 178.012 176.000 -0.089 0.000 0.985 448 Q CA 1.720 57.430 55.803 -0.156 0.000 0.863 448 Q CB -0.188 28.432 28.738 -0.198 0.000 0.904 448 Q HN 0.405 nan 8.270 nan 0.000 0.422 449 Q N 0.641 120.392 119.800 -0.082 0.000 1.990 449 Q HA -0.161 4.179 4.340 -0.001 0.000 0.200 449 Q C 1.931 177.903 176.000 -0.046 0.000 0.980 449 Q CA 1.657 57.429 55.803 -0.052 0.000 0.832 449 Q CB -0.023 28.688 28.738 -0.045 0.000 0.897 449 Q HN 0.321 nan 8.270 nan 0.000 0.427 450 Q N -0.714 119.055 119.800 -0.053 0.000 2.096 450 Q HA -0.199 4.140 4.340 -0.001 0.000 0.204 450 Q C 1.985 177.961 176.000 -0.040 0.000 0.982 450 Q CA 1.381 57.155 55.803 -0.048 0.000 0.850 450 Q CB -0.289 28.413 28.738 -0.061 0.000 0.901 450 Q HN 0.491 nan 8.270 nan 0.000 0.422 451 A N 1.073 123.867 122.820 -0.044 0.000 1.883 451 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 451 A C 2.287 179.858 177.584 -0.022 0.000 1.186 451 A CA 1.806 53.824 52.037 -0.031 0.000 0.624 451 A CB -0.852 18.127 19.000 -0.035 0.000 0.822 451 A HN 0.432 nan 8.150 nan 0.000 0.444 452 A N -1.102 121.703 122.820 -0.024 0.000 1.845 452 A HA -0.107 4.213 4.320 -0.001 0.000 0.215 452 A C 2.302 179.877 177.584 -0.014 0.000 1.195 452 A CA 2.422 54.449 52.037 -0.016 0.000 0.616 452 A CB -1.545 17.445 19.000 -0.017 0.000 0.832 452 A HN 0.429 nan 8.150 nan 0.000 0.443 453 T N 0.441 114.984 114.554 -0.018 0.000 2.649 453 T HA -0.221 4.129 4.350 -0.001 0.000 0.268 453 T C 2.124 176.817 174.700 -0.013 0.000 1.036 453 T CA 2.204 64.295 62.100 -0.016 0.000 1.157 453 T CB -0.567 68.289 68.868 -0.021 0.000 0.861 453 T HN 0.655 nan 8.240 nan 0.000 0.445 454 A N 0.986 123.797 122.820 -0.014 0.000 1.841 454 A HA -0.127 4.192 4.320 -0.001 0.000 0.214 454 A C 2.250 179.831 177.584 -0.005 0.000 1.195 454 A CA 1.996 54.027 52.037 -0.010 0.000 0.611 454 A CB -0.955 18.038 19.000 -0.012 0.000 0.835 454 A HN 0.457 nan 8.150 nan 0.000 0.443 455 Q N -0.030 119.768 119.800 -0.004 0.000 2.242 455 Q HA -0.189 4.150 4.340 -0.001 0.000 0.211 455 Q C 1.858 177.858 176.000 0.000 0.000 0.992 455 Q CA 2.355 58.159 55.803 0.001 0.000 0.889 455 Q CB -0.530 28.209 28.738 0.002 0.000 0.913 455 Q HN 0.614 nan 8.270 nan 0.000 0.422 456 A N -0.178 122.641 122.820 -0.002 0.000 1.874 456 A HA 0.160 4.479 4.320 -0.001 0.000 0.214 456 A C 2.218 179.801 177.584 -0.001 0.000 1.189 456 A CA 1.246 53.282 52.037 -0.002 0.000 0.615 456 A CB -1.053 17.945 19.000 -0.003 0.000 0.830 456 A HN 0.508 nan 8.150 nan 0.000 0.443 457 A N -0.351 122.467 122.820 -0.003 0.000 2.225 457 A HA 0.256 4.575 4.320 -0.001 0.000 0.215 457 A C 2.161 179.745 177.584 -0.000 0.000 1.164 457 A CA 1.716 53.752 52.037 -0.002 0.000 0.710 457 A CB -0.669 18.329 19.000 -0.004 0.000 0.780 457 A HN 0.845 nan 8.150 nan 0.000 0.473 458 A N -0.043 122.778 122.820 0.000 0.000 1.835 458 A HA 0.341 4.660 4.320 -0.001 0.000 0.213 458 A C 2.418 180.003 177.584 0.002 0.000 1.210 458 A CA 1.355 53.394 52.037 0.002 0.000 0.605 458 A CB -1.148 17.854 19.000 0.004 0.000 0.860 458 A HN 1.057 nan 8.150 nan 0.000 0.447 459 A N -0.328 122.493 122.820 0.002 0.000 2.178 459 A HA 0.248 4.567 4.320 -0.001 0.000 0.218 459 A C 2.250 179.835 177.584 0.002 0.000 1.157 459 A CA 1.790 53.829 52.037 0.002 0.000 0.689 459 A CB -0.754 18.247 19.000 0.002 0.000 0.787 459 A HN 0.908 nan 8.150 nan 0.000 0.465 460 A N -0.400 122.421 122.820 0.001 0.000 1.840 460 A HA -0.161 4.158 4.320 -0.001 0.000 0.214 460 A C 2.074 179.659 177.584 0.001 0.000 1.198 460 A CA 1.418 53.455 52.037 0.001 0.000 0.608 460 A CB -0.597 18.403 19.000 -0.000 0.000 0.839 460 A HN 0.575 nan 8.150 nan 0.000 0.443 461 Q N -0.427 119.374 119.800 0.001 0.000 2.226 461 Q HA -0.091 4.248 4.340 -0.001 0.000 0.204 461 Q C 2.341 178.342 176.000 0.002 0.000 0.975 461 Q CA 1.070 56.874 55.803 0.001 0.000 0.866 461 Q CB -0.395 28.344 28.738 0.002 0.000 0.915 461 Q HN 0.681 nan 8.270 nan 0.000 0.440 462 A N 1.500 124.321 122.820 0.002 0.000 1.845 462 A HA -0.129 4.190 4.320 -0.001 0.000 0.215 462 A C 2.293 179.878 177.584 0.002 0.000 1.195 462 A CA 1.715 53.753 52.037 0.002 0.000 0.616 462 A CB -0.868 18.133 19.000 0.003 0.000 0.832 462 A HN 0.392 nan 8.150 nan 0.000 0.443 463 A N -0.689 122.132 122.820 0.002 0.000 2.168 463 A HA 0.364 4.683 4.320 -0.001 0.000 0.215 463 A C 2.152 179.737 177.584 0.001 0.000 1.152 463 A CA 1.540 53.578 52.037 0.002 0.000 0.716 463 A CB -0.836 18.164 19.000 0.001 0.000 0.794 463 A HN 0.907 nan 8.150 nan 0.000 0.465 464 A N 0.260 123.081 122.820 0.001 0.000 1.994 464 A HA 0.018 4.338 4.320 -0.001 0.000 0.202 464 A C 2.241 179.826 177.584 0.001 0.000 1.286 464 A CA 2.285 54.323 52.037 0.001 0.000 0.653 464 A CB -1.527 17.474 19.000 0.001 0.000 0.926 464 A HN 1.194 nan 8.150 nan 0.000 0.494 465 V N -1.710 118.205 119.914 0.002 0.000 2.428 465 V HA -0.045 4.075 4.120 -0.001 0.000 0.255 465 V C 1.636 177.731 176.094 0.002 0.000 1.080 465 V CA 1.419 63.720 62.300 0.002 0.000 1.083 465 V CB -2.202 29.622 31.823 0.002 0.000 0.665 465 V HN 0.930 nan 8.190 nan 0.000 0.461 480 P HA 0.798 nan 4.420 nan 0.000 0.345 480 P C -0.142 177.159 177.300 0.001 0.000 1.344 480 P CA 0.246 63.346 63.100 0.001 0.000 0.803 480 P CB 0.492 32.193 31.700 0.001 0.000 1.876 481 A N 0.015 122.836 122.820 0.001 0.000 2.399 481 A HA 0.628 4.948 4.320 -0.001 0.000 0.327 481 A C -0.243 177.342 177.584 0.001 0.000 1.367 481 A CA -0.562 51.476 52.037 0.001 0.000 0.842 481 A CB -0.625 18.376 19.000 0.001 0.000 1.142 481 A HN 0.415 nan 8.150 nan 0.000 0.495 482 I N 1.022 121.593 120.570 0.001 0.000 2.686 482 I HA 0.369 4.538 4.170 -0.001 0.000 0.295 482 I C -0.153 175.966 176.117 0.002 0.000 1.114 482 I CA -0.372 60.929 61.300 0.002 0.000 1.038 482 I CB 2.710 40.711 38.000 0.002 0.000 1.238 482 I HN 0.475 nan 8.210 nan 0.000 0.420 483 S N 5.488 121.189 115.700 0.002 0.000 2.621 483 S HA 0.773 5.242 4.470 -0.001 0.000 0.302 483 S C -0.614 173.988 174.600 0.003 0.000 1.093 483 S CA -0.639 57.563 58.200 0.002 0.000 1.017 483 S CB 1.877 65.078 63.200 0.002 0.000 1.077 483 S HN 0.311 nan 8.310 nan 0.000 0.517 484 L N 1.300 122.525 121.223 0.003 0.000 2.354 484 L HA 0.752 5.091 4.340 -0.001 0.000 0.264 484 L C -0.574 176.299 176.870 0.004 0.000 1.008 484 L CA -0.529 54.313 54.840 0.003 0.000 0.819 484 L CB 2.306 44.367 42.059 0.003 0.000 1.339 484 L HN 0.573 nan 8.230 nan 0.000 0.420 485 S N 0.345 116.048 115.700 0.004 0.000 2.535 485 S HA 0.607 5.076 4.470 -0.001 0.000 0.272 485 S C -0.660 173.944 174.600 0.006 0.000 1.149 485 S CA -0.669 57.535 58.200 0.005 0.000 0.888 485 S CB 1.958 65.161 63.200 0.005 0.000 1.110 485 S HN 0.729 nan 8.310 nan 0.000 0.463 486 A N 1.848 124.673 122.820 0.007 0.000 2.477 486 A HA 0.617 4.937 4.320 -0.001 0.000 0.246 486 A C 0.708 178.298 177.584 0.010 0.000 1.078 486 A CA 0.013 52.055 52.037 0.008 0.000 0.770 486 A CB -0.239 18.766 19.000 0.009 0.000 1.011 486 A HN 1.381 nan 8.150 nan 0.000 0.494 487 A N 2.687 125.513 122.820 0.009 0.000 2.540 487 A HA 0.421 4.740 4.320 -0.001 0.000 0.264 487 A C 1.123 178.716 177.584 0.014 0.000 1.080 487 A CA 0.387 52.430 52.037 0.011 0.000 0.776 487 A CB -0.732 18.273 19.000 0.009 0.000 1.011 487 A HN 2.198 nan 8.150 nan 0.000 0.514 488 A N 3.314 126.144 122.820 0.017 0.000 3.227 488 A HA 0.431 4.751 4.320 -0.001 0.000 0.283 488 A C 1.370 178.970 177.584 0.027 0.000 2.055 488 A CA 0.808 52.858 52.037 0.023 0.000 1.475 488 A CB -1.415 17.599 19.000 0.023 0.000 0.905 488 A HN 2.620 nan 8.150 nan 0.000 0.593 489 G N 1.673 110.489 108.800 0.026 0.000 2.565 489 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.156 489 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.156 489 G C -0.232 174.677 174.900 0.015 0.000 1.074 489 G CA -0.347 44.767 45.100 0.024 0.000 0.804 489 G HN 1.117 nan 8.290 nan 0.000 0.496 490 I N -1.026 119.551 120.570 0.012 0.000 2.779 490 I HA 0.565 4.734 4.170 -0.001 0.000 0.285 490 I C 1.593 177.710 176.117 0.000 0.000 1.134 490 I CA 0.721 62.024 61.300 0.006 0.000 1.398 490 I CB 0.242 38.244 38.000 0.004 0.000 1.404 490 I HN 1.414 nan 8.210 nan 0.000 0.587 491 G N 3.708 112.506 108.800 -0.004 0.000 2.244 491 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.274 491 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.274 491 G C 0.739 175.631 174.900 -0.014 0.000 1.002 491 G CA 0.603 45.695 45.100 -0.012 0.000 0.740 491 G HN 0.623 nan 8.290 nan 0.000 0.516 492 V N -0.156 119.755 119.914 -0.004 0.000 2.407 492 V HA -0.053 4.066 4.120 -0.001 0.000 0.245 492 V C 2.270 178.364 176.094 -0.000 0.000 1.041 492 V CA 2.323 64.622 62.300 -0.002 0.000 1.040 492 V CB -0.211 31.616 31.823 0.007 0.000 0.671 492 V HN 0.505 nan 8.190 nan 0.000 0.455 493 D N -0.315 120.087 120.400 0.004 0.000 2.392 493 D HA -0.141 4.499 4.640 -0.001 0.000 0.228 493 D C 1.596 177.897 176.300 0.000 0.000 1.003 493 D CA 0.890 54.897 54.000 0.011 0.000 0.917 493 D CB 0.045 40.855 40.800 0.016 0.000 0.890 493 D HN 0.499 nan 8.370 nan 0.000 0.532 494 D N -0.901 119.487 120.400 -0.020 0.000 2.394 494 D HA 0.033 4.672 4.640 -0.001 0.000 0.226 494 D C 2.046 178.295 176.300 -0.085 0.000 0.990 494 D CA 0.115 54.082 54.000 -0.056 0.000 0.902 494 D CB 0.354 41.117 40.800 -0.062 0.000 1.038 494 D HN 0.296 nan 8.370 nan 0.000 0.499 495 L N 1.596 122.786 121.223 -0.055 0.000 2.156 495 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 495 L C 2.749 179.605 176.870 -0.024 0.000 1.095 495 L CA 0.698 55.508 54.840 -0.050 0.000 0.770 495 L CB -0.323 41.716 42.059 -0.033 0.000 0.914 495 L HN -0.016 nan 8.230 nan 0.000 0.439 496 R N 0.013 120.507 120.500 -0.011 0.000 2.096 496 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 496 R C 2.170 178.472 176.300 0.003 0.000 1.127 496 R CA 0.827 56.928 56.100 0.001 0.000 0.968 496 R CB -0.516 29.793 30.300 0.015 0.000 0.861 496 R HN 0.167 nan 8.270 nan 0.000 0.440 497 R N 1.200 121.710 120.500 0.016 0.000 2.139 497 R HA -0.071 4.268 4.340 -0.001 0.000 0.243 497 R C 2.221 178.644 176.300 0.204 0.000 1.145 497 R CA 1.164 57.329 56.100 0.109 0.000 0.976 497 R CB -0.577 29.779 30.300 0.094 0.000 0.866 497 R HN 0.418 nan 8.270 nan 0.000 0.449 498 L N -0.613 120.647 121.223 0.062 0.000 2.465 498 L HA -0.080 4.259 4.340 -0.001 0.000 0.224 498 L C 1.478 178.504 176.870 0.260 0.000 1.145 498 L CA 0.432 55.371 54.840 0.166 0.000 0.834 498 L CB -0.066 42.021 42.059 0.046 0.000 0.944 498 L HN 0.128 nan 8.230 nan 0.000 0.451 499 C N -0.342 119.031 119.300 0.121 0.000 2.884 499 C HA 0.402 4.861 4.460 -0.001 0.000 0.287 499 C C 0.874 175.780 174.990 -0.140 0.000 1.310 499 C CA -0.674 58.358 59.018 0.023 0.000 1.725 499 C CB -0.922 26.830 27.740 0.020 0.000 2.060 499 C HN 0.177 nan 8.230 nan 0.000 0.618 500 I N 1.000 121.515 120.570 -0.092 0.000 2.436 500 I HA 0.421 4.591 4.170 -0.001 0.000 0.289 500 I C -0.483 175.597 176.117 -0.062 0.000 1.010 500 I CA -0.265 60.926 61.300 -0.182 0.000 1.098 500 I CB 1.408 39.232 38.000 -0.294 0.000 1.266 500 I HN -0.017 nan 8.210 nan 0.000 0.434 501 L N 6.015 127.201 121.223 -0.061 0.000 2.358 501 L HA 0.681 5.020 4.340 -0.001 0.000 0.268 501 L C -0.235 176.652 176.870 0.029 0.000 1.032 501 L CA -0.771 54.060 54.840 -0.014 0.000 0.805 501 L CB 1.632 43.685 42.059 -0.009 0.000 1.253 501 L HN 0.554 nan 8.230 nan 0.000 0.452 502 R N 2.111 122.632 120.500 0.035 0.000 2.643 502 R HA 0.725 5.065 4.340 -0.001 0.000 0.269 502 R C -1.439 174.908 176.300 0.079 0.000 1.037 502 R CA -0.725 55.419 56.100 0.072 0.000 0.894 502 R CB 2.640 32.926 30.300 -0.024 0.000 1.238 502 R HN 0.691 nan 8.270 nan 0.000 0.459 503 M N -0.620 119.036 119.600 0.093 0.000 2.325 503 M HA 0.438 4.917 4.480 -0.001 0.000 0.285 503 M C -1.659 174.643 176.300 0.004 0.000 1.119 503 M CA -0.504 54.833 55.300 0.062 0.000 0.959 503 M CB 2.520 35.101 32.600 -0.033 0.000 1.737 503 M HN 0.393 nan 8.290 nan 0.000 0.486 504 S N 2.861 118.644 115.700 0.139 0.000 2.442 504 S HA 0.750 5.220 4.470 -0.001 0.000 0.297 504 S C -0.998 173.691 174.600 0.149 0.000 1.131 504 S CA -0.508 57.791 58.200 0.165 0.000 1.092 504 S CB 0.454 63.805 63.200 0.250 0.000 0.998 504 S HN 0.526 nan 8.310 nan 0.000 0.478 505 F N 4.209 124.344 119.950 0.307 0.000 2.410 505 F HA 0.321 4.847 4.527 -0.001 0.000 0.334 505 F C 1.707 177.652 175.800 0.241 0.000 1.134 505 F CA -0.108 58.049 58.000 0.262 0.000 1.227 505 F CB 0.386 39.510 39.000 0.206 0.000 1.194 505 F HN 0.495 nan 8.300 nan 0.000 0.571 506 V N -2.004 118.184 119.914 0.457 0.000 0.579 506 V HA -0.428 3.691 4.120 -0.001 0.000 0.092 506 V C 0.584 176.812 176.094 0.224 0.000 1.890 506 V CA 1.818 64.290 62.300 0.287 0.000 3.424 506 V CB -1.501 30.408 31.823 0.144 0.000 0.714 506 V HN 0.721 nan 8.190 nan 0.000 0.740 507 K N 1.917 122.368 120.400 0.084 0.000 2.143 507 K HA 0.616 4.935 4.320 -0.001 0.000 0.272 507 K C 0.233 176.451 176.600 -0.638 0.000 1.001 507 K CA 0.741 56.919 56.287 -0.183 0.000 0.915 507 K CB 1.395 33.852 32.500 -0.071 0.000 1.047 507 K HN 0.671 nan 8.250 nan 0.000 0.458 508 G N 1.339 109.283 108.800 -1.427 0.000 2.509 508 G HA2 0.628 4.588 3.960 -0.001 0.000 0.328 508 G HA3 0.628 4.588 3.960 -0.001 0.000 0.328 508 G C -1.213 172.962 174.900 -1.207 0.000 1.194 508 G CA -0.802 43.010 45.100 -2.147 0.000 0.967 508 G HN 0.691 nan 8.290 nan 0.000 0.488 509 W N -1.015 119.693 121.300 -0.986 0.000 3.055 509 W HA 0.837 5.495 4.660 -0.002 0.000 0.340 509 W C 0.295 176.703 176.519 -0.185 0.000 1.180 509 W CA -0.815 56.243 57.345 -0.478 0.000 1.077 509 W CB 0.887 30.146 29.460 -0.336 0.000 1.479 509 W HN 1.658 nan 8.180 nan 0.000 0.593 510 G N -0.427 108.413 108.800 0.067 0.000 2.434 510 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.671 510 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.671 510 G C -2.283 172.594 174.900 -0.038 0.000 1.280 510 G CA -0.486 44.569 45.100 -0.076 0.000 0.975 510 G HN 0.456 nan 8.290 nan 0.000 0.510 511 P HA -0.089 nan 4.420 nan 0.000 0.216 511 P C 1.181 178.423 177.300 -0.096 0.000 1.167 511 P CA 2.197 65.209 63.100 -0.148 0.000 0.914 511 P CB -0.190 31.384 31.700 -0.209 0.000 0.793 512 D N -3.204 117.118 120.400 -0.129 0.000 2.354 512 D HA -0.115 4.524 4.640 -0.001 0.000 0.216 512 D C 0.297 176.314 176.300 -0.470 0.000 0.970 512 D CA 1.138 54.951 54.000 -0.311 0.000 0.905 512 D CB -0.468 40.054 40.800 -0.463 0.000 0.903 512 D HN 0.348 nan 8.370 nan 0.000 0.508 513 Y N -1.317 118.930 120.300 -0.088 0.000 2.630 513 Y HA 0.319 4.868 4.550 -0.002 0.000 0.337 513 Y C -1.440 174.429 175.900 -0.052 0.000 1.051 513 Y CA -2.258 55.797 58.100 -0.075 0.000 1.121 513 Y CB 1.160 39.551 38.460 -0.114 0.000 1.299 513 Y HN -0.305 nan 8.280 nan 0.000 0.498 514 P HA -0.020 nan 4.420 nan 0.000 0.220 514 P C -0.179 177.158 177.300 0.062 0.000 1.152 514 P CA 0.781 63.922 63.100 0.069 0.000 0.812 514 P CB 0.271 32.004 31.700 0.054 0.000 0.792 515 S N 1.791 117.539 115.700 0.079 0.000 2.455 515 S HA 0.100 4.570 4.470 -0.001 0.000 0.278 515 S C 1.281 175.934 174.600 0.089 0.000 1.216 515 S CA -0.337 57.893 58.200 0.050 0.000 1.055 515 S CB 0.765 63.982 63.200 0.029 0.000 0.939 515 S HN 0.075 nan 8.310 nan 0.000 0.494 516 Q N 1.580 121.403 119.800 0.038 0.000 2.212 516 Q HA 0.058 4.397 4.340 -0.001 0.000 0.199 516 Q C 0.996 177.039 176.000 0.072 0.000 0.950 516 Q CA 0.588 56.419 55.803 0.048 0.000 0.863 516 Q CB -0.039 28.701 28.738 0.003 0.000 0.944 516 Q HN 0.796 nan 8.270 nan 0.000 0.465 517 S N -1.581 114.068 115.700 -0.085 0.000 2.740 517 S HA 0.454 4.924 4.470 -0.001 0.000 0.300 517 S C 0.784 174.901 174.600 -0.805 0.000 1.147 517 S CA -0.829 57.166 58.200 -0.342 0.000 0.871 517 S CB 0.706 63.724 63.200 -0.303 0.000 1.173 517 S HN 0.081 nan 8.310 nan 0.000 0.510 518 I N 0.710 120.451 120.570 -1.383 0.000 2.761 518 I HA 0.015 4.184 4.170 -0.001 0.000 0.261 518 I C 1.712 177.019 176.117 -1.351 0.000 1.198 518 I CA 0.791 61.027 61.300 -1.774 0.000 1.482 518 I CB -0.164 36.451 38.000 -2.308 0.000 1.100 518 I HN 0.690 nan 8.210 nan 0.000 0.445 519 K N 0.744 120.616 120.400 -0.880 0.000 2.519 519 K HA -0.125 4.195 4.320 -0.001 0.000 0.196 519 K C 0.974 177.503 176.600 -0.119 0.000 1.041 519 K CA 0.872 56.971 56.287 -0.314 0.000 0.954 519 K CB -0.013 32.376 32.500 -0.185 0.000 0.774 519 K HN 0.467 nan 8.250 nan 0.000 0.480 520 E N 0.375 120.441 120.200 -0.224 0.000 2.501 520 E HA -0.003 4.347 4.350 -0.001 0.000 0.201 520 E C -0.240 176.329 176.600 -0.051 0.000 1.016 520 E CA 0.005 56.350 56.400 -0.090 0.000 0.920 520 E CB 0.724 30.373 29.700 -0.085 0.000 1.023 520 E HN 0.227 nan 8.360 nan 0.000 0.474 521 T N -1.099 113.408 114.554 -0.077 0.000 2.875 521 T HA 0.195 4.545 4.350 -0.001 0.000 0.284 521 T C -1.672 173.135 174.700 0.178 0.000 0.995 521 T CA -2.101 60.011 62.100 0.020 0.000 1.060 521 T CB 1.868 70.709 68.868 -0.045 0.000 0.967 521 T HN -0.252 nan 8.240 nan 0.000 0.476 522 P HA -0.029 nan 4.420 nan 0.000 0.217 522 P C 0.412 177.822 177.300 0.184 0.000 1.148 522 P CA 0.766 63.954 63.100 0.147 0.000 0.828 522 P CB -0.317 31.452 31.700 0.116 0.000 0.783 523 C N -1.578 117.897 119.300 0.292 0.000 2.968 523 C HA 0.664 5.123 4.460 -0.001 0.000 0.389 523 C C -0.647 174.656 174.990 0.523 0.000 1.068 523 C CA -1.197 58.020 59.018 0.332 0.000 1.272 523 C CB -0.191 27.808 27.740 0.432 0.000 1.711 523 C HN 0.453 nan 8.230 nan 0.000 0.501 524 W N 2.534 123.935 121.300 0.168 0.000 3.055 524 W HA 0.897 5.556 4.660 -0.001 0.000 0.340 524 W C -1.188 175.471 176.519 0.233 0.000 1.180 524 W CA -1.748 55.656 57.345 0.098 0.000 1.077 524 W CB 0.696 30.102 29.460 -0.090 0.000 1.479 524 W HN 0.872 nan 8.180 nan 0.000 0.593 525 I N -1.139 119.667 120.570 0.394 0.000 2.865 525 I HA 0.608 4.777 4.170 -0.001 0.000 0.302 525 I C -1.197 175.156 176.117 0.394 0.000 1.140 525 I CA -0.995 60.511 61.300 0.344 0.000 1.021 525 I CB 2.785 40.979 38.000 0.322 0.000 1.233 525 I HN 0.539 nan 8.210 nan 0.000 0.427 526 E N 4.476 124.904 120.200 0.379 0.000 2.145 526 E HA 0.517 4.866 4.350 -0.001 0.000 0.262 526 E C -1.604 175.170 176.600 0.290 0.000 0.883 526 E CA -0.816 55.792 56.400 0.348 0.000 0.748 526 E CB 1.539 31.474 29.700 0.392 0.000 1.140 526 E HN 0.601 nan 8.360 nan 0.000 0.417 527 I N 4.216 124.898 120.570 0.188 0.000 2.304 527 I HA 0.181 4.350 4.170 -0.001 0.000 0.291 527 I C -0.415 175.757 176.117 0.093 0.000 1.018 527 I CA -0.397 60.975 61.300 0.121 0.000 1.260 527 I CB 0.810 38.836 38.000 0.042 0.000 1.390 527 I HN 0.491 nan 8.210 nan 0.000 0.475 528 H N 6.125 125.211 119.070 0.027 0.000 2.594 528 H HA 0.451 5.006 4.556 -0.001 0.000 0.304 528 H C -0.830 174.554 175.328 0.093 0.000 1.068 528 H CA -0.524 55.563 56.048 0.065 0.000 1.308 528 H CB 0.860 30.689 29.762 0.111 0.000 1.409 528 H HN 0.266 nan 8.280 nan 0.000 0.460 529 L N 4.561 125.815 121.223 0.052 0.000 2.278 529 L HA 0.113 4.452 4.340 -0.001 0.000 0.287 529 L C 1.357 178.370 176.870 0.237 0.000 1.072 529 L CA 0.371 55.236 54.840 0.043 0.000 0.819 529 L CB 0.107 42.003 42.059 -0.271 0.000 1.176 529 L HN 0.865 nan 8.230 nan 0.000 0.435 530 H N 1.896 121.004 119.070 0.063 0.000 2.372 530 H HA -0.074 4.482 4.556 -0.001 0.000 0.301 530 H C 1.543 176.907 175.328 0.060 0.000 1.065 530 H CA 0.719 56.811 56.048 0.073 0.000 1.364 530 H CB 0.634 30.454 29.762 0.096 0.000 1.406 530 H HN 0.411 nan 8.280 nan 0.000 0.521 531 R N 1.786 122.421 120.500 0.225 0.000 2.152 531 R HA -0.050 4.289 4.340 -0.001 0.000 0.232 531 R C 2.134 178.510 176.300 0.126 0.000 1.117 531 R CA 1.162 57.346 56.100 0.140 0.000 0.981 531 R CB -0.443 29.950 30.300 0.156 0.000 0.870 531 R HN 0.304 nan 8.270 nan 0.000 0.451 532 A N 0.047 122.963 122.820 0.160 0.000 1.898 532 A HA 0.023 4.343 4.320 -0.001 0.000 0.214 532 A C 2.111 179.764 177.584 0.115 0.000 1.183 532 A CA 1.013 53.168 52.037 0.198 0.000 0.622 532 A CB -0.418 18.732 19.000 0.249 0.000 0.824 532 A HN 0.321 nan 8.150 nan 0.000 0.444 533 L N -0.414 120.854 121.223 0.075 0.000 2.191 533 L HA -0.237 4.102 4.340 -0.001 0.000 0.212 533 L C 2.824 179.684 176.870 -0.018 0.000 1.103 533 L CA 1.165 56.020 54.840 0.026 0.000 0.769 533 L CB -0.610 41.453 42.059 0.007 0.000 0.908 533 L HN 0.506 nan 8.230 nan 0.000 0.438 534 Q N 0.057 119.834 119.800 -0.038 0.000 2.020 534 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 534 Q C 2.395 178.328 176.000 -0.113 0.000 0.982 534 Q CA 1.339 57.052 55.803 -0.150 0.000 0.838 534 Q CB -0.208 28.358 28.738 -0.286 0.000 0.899 534 Q HN 0.505 nan 8.270 nan 0.000 0.423 535 L N 0.457 121.661 121.223 -0.031 0.000 1.956 535 L HA -0.259 4.080 4.340 -0.001 0.000 0.216 535 L C 2.546 179.459 176.870 0.071 0.000 1.073 535 L CA 0.943 55.820 54.840 0.062 0.000 0.762 535 L CB -0.877 41.282 42.059 0.165 0.000 0.889 535 L HN 0.279 nan 8.230 nan 0.000 0.433 536 L N 0.719 121.979 121.223 0.062 0.000 2.010 536 L HA -0.324 4.015 4.340 -0.001 0.000 0.219 536 L C 2.065 178.916 176.870 -0.031 0.000 1.077 536 L CA 2.551 57.403 54.840 0.021 0.000 0.773 536 L CB -0.889 41.181 42.059 0.018 0.000 0.892 536 L HN 0.374 nan 8.230 nan 0.000 0.436 537 D N -0.964 119.392 120.400 -0.073 0.000 2.092 537 D HA -0.303 4.337 4.640 -0.001 0.000 0.193 537 D C 2.150 178.319 176.300 -0.218 0.000 0.994 537 D CA 1.619 55.507 54.000 -0.186 0.000 0.828 537 D CB -0.274 40.413 40.800 -0.189 0.000 0.963 537 D HN 0.626 nan 8.370 nan 0.000 0.450 538 E N -0.594 119.557 120.200 -0.081 0.000 2.219 538 E HA -0.187 4.163 4.350 -0.001 0.000 0.198 538 E C 1.963 178.600 176.600 0.062 0.000 0.998 538 E CA 0.966 57.383 56.400 0.030 0.000 0.818 538 E CB 0.103 29.864 29.700 0.102 0.000 0.741 538 E HN 0.245 nan 8.360 nan 0.000 0.477 539 V N 0.940 120.877 119.914 0.038 0.000 2.323 539 V HA -0.220 3.900 4.120 -0.001 0.000 0.244 539 V C 2.369 178.486 176.094 0.038 0.000 1.041 539 V CA 1.341 63.666 62.300 0.042 0.000 1.025 539 V CB -0.362 31.465 31.823 0.006 0.000 0.656 539 V HN 0.343 nan 8.190 nan 0.000 0.451 540 L N -0.547 120.678 121.223 0.005 0.000 2.187 540 L HA -0.196 4.143 4.340 -0.001 0.000 0.213 540 L C 2.095 179.060 176.870 0.159 0.000 1.100 540 L CA 1.568 56.430 54.840 0.037 0.000 0.765 540 L CB -0.713 41.338 42.059 -0.013 0.000 0.904 540 L HN 0.480 nan 8.230 nan 0.000 0.437 541 H N -1.294 117.797 119.070 0.035 0.000 2.533 541 H HA 0.029 4.585 4.556 -0.001 0.000 0.271 541 H C 1.178 176.526 175.328 0.033 0.000 1.000 541 H CA 0.549 56.618 56.048 0.035 0.000 1.149 541 H CB 0.337 30.125 29.762 0.044 0.000 1.375 541 H HN 0.337 nan 8.280 nan 0.000 0.582 542 T N -1.756 112.885 114.554 0.145 0.000 3.228 542 T HA 0.278 4.627 4.350 -0.001 0.000 0.278 542 T C 0.303 175.039 174.700 0.061 0.000 1.014 542 T CA -0.391 61.763 62.100 0.090 0.000 0.904 542 T CB 0.044 68.960 68.868 0.080 0.000 1.110 542 T HN 0.031 nan 8.240 nan 0.000 0.541 543 M N 1.800 121.438 119.600 0.063 0.000 2.472 543 M HA 0.466 4.946 4.480 -0.001 0.000 0.331 543 M C -2.623 173.696 176.300 0.032 0.000 1.170 543 M CA -2.130 53.196 55.300 0.042 0.000 1.009 543 M CB 1.101 33.727 32.600 0.042 0.000 1.672 543 M HN -0.160 nan 8.290 nan 0.000 0.453 544 P HA 0.046 nan 4.420 nan 0.000 0.261 544 P C -0.409 176.899 177.300 0.014 0.000 1.183 544 P CA -0.131 62.978 63.100 0.015 0.000 0.761 544 P CB 0.127 31.834 31.700 0.012 0.000 0.785 545 I N 2.855 123.429 120.570 0.008 0.000 2.692 545 I HA 0.086 4.255 4.170 -0.001 0.000 0.284 545 I C 0.182 176.302 176.117 0.005 0.000 1.159 545 I CA -0.398 60.905 61.300 0.004 0.000 1.423 545 I CB 0.733 38.729 38.000 -0.006 0.000 1.380 545 I HN 0.403 nan 8.210 nan 0.000 0.580 546 A N 6.375 129.199 122.820 0.006 0.000 2.898 546 A HA 0.014 4.333 4.320 -0.001 0.000 0.288 546 A C 0.003 177.589 177.584 0.003 0.000 1.771 546 A CA -0.153 51.888 52.037 0.006 0.000 1.383 546 A CB -0.942 18.063 19.000 0.008 0.000 1.028 546 A HN 0.713 nan 8.150 nan 0.000 0.595 547 D N 3.062 123.464 120.400 0.003 0.000 2.347 547 D HA 0.405 5.044 4.640 -0.001 0.000 0.235 547 D C -2.330 173.971 176.300 0.002 0.000 1.149 547 D CA -1.705 52.296 54.000 0.002 0.000 0.850 547 D CB 0.711 41.511 40.800 0.001 0.000 1.061 547 D HN 0.198 nan 8.370 nan 0.000 0.487 548 P HA -0.096 nan 4.420 nan 0.000 0.262 548 P C -0.891 176.410 177.300 0.002 0.000 1.151 548 P CA 0.504 63.605 63.100 0.002 0.000 0.757 548 P CB 0.253 31.954 31.700 0.002 0.000 0.754 549 Q N 4.724 124.525 119.800 0.002 0.000 2.363 549 Q HA 0.300 4.639 4.340 -0.001 0.000 0.265 549 Q C -2.298 173.704 176.000 0.002 0.000 1.032 549 Q CA -2.196 53.608 55.803 0.002 0.000 0.746 549 Q CB 1.302 30.042 28.738 0.003 0.000 1.237 549 Q HN 0.306 nan 8.270 nan 0.000 0.475 550 P HA 0.000 nan 4.420 nan 0.000 0.216 550 P CA 0.000 63.101 63.100 0.002 0.000 0.800 550 P CB 0.000 31.701 31.700 0.001 0.000 0.726