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 1r19_1_B DATA FIRST_RESID 277 DATA SEQUENCE SNVNHLIKVT DQSITEGYDD SDGIIKAHDA ENLIYDVTFE VDDKVKSGXT DATA SEQUENCE MTVNIDKNTV PSDLTDSFAI PKIKDNSGEI IATGTYDNTN KQITYTFTXX DATA SEQUENCE XXXYENIKAH LKLTSYIDKS KVPNNNTKLD VEYKTALSSV NKTITVEYQK DATA SEQUENCE PNENRTANLQ SMFTNIDTKN HTVEQTIYIN PLRYSAKETN VNISGNGDEG DATA SEQUENCE STIIDDSTII KVYKVGDNQN LPDSNRIYDY SEYEDVTNDD YAQLGNNNDV DATA SEQUENCE NINFGNIDSP YIIKVISKYD PNKXXYTTIQ QTVTMQTTIN EYTGEFRTAS DATA SEQUENCE YDNTIAFS 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 277 S HA 0.000 nan 4.470 nan 0.000 0.327 277 S C 0.000 174.644 174.600 0.074 0.000 1.055 277 S CA 0.000 58.235 58.200 0.059 0.000 1.107 277 S CB 0.000 63.246 63.200 0.076 0.000 0.593 278 N N 0.575 119.306 118.700 0.051 0.000 2.414 278 N HA 0.742 5.482 4.740 0.000 0.000 0.256 278 N C 0.552 176.130 175.510 0.113 0.000 1.029 278 N CA 0.007 53.090 53.050 0.054 0.000 0.948 278 N CB 1.323 39.812 38.487 0.003 0.000 1.102 278 N HN 1.909 nan 8.380 nan 0.000 0.496 279 V N -0.227 119.800 119.914 0.189 0.000 3.214 279 V HA 0.227 4.348 4.120 0.000 0.000 0.330 279 V C 1.897 178.176 176.094 0.308 0.000 1.403 279 V CA 0.916 63.399 62.300 0.305 0.000 1.143 279 V CB -1.418 30.531 31.823 0.210 0.000 1.098 279 V HN 0.961 nan 8.190 nan 0.000 0.463 280 N N 1.087 119.919 118.700 0.220 0.000 2.060 280 N HA -0.348 4.392 4.740 0.000 0.000 0.195 280 N C 1.757 177.364 175.510 0.163 0.000 1.028 280 N CA 2.576 55.699 53.050 0.122 0.000 0.861 280 N CB -1.142 37.382 38.487 0.061 0.000 1.029 280 N HN 1.020 nan 8.380 nan 0.000 0.428 281 H N -2.376 116.691 119.070 -0.004 0.000 2.489 281 H HA 0.259 4.815 4.556 0.000 0.000 0.295 281 H C 1.944 177.273 175.328 0.001 0.000 1.082 281 H CA 1.217 57.265 56.048 -0.001 0.000 1.295 281 H CB -0.247 29.516 29.762 0.002 0.000 1.380 281 H HN 0.544 nan 8.280 nan 0.000 0.548 282 L N 1.297 122.314 121.223 -0.343 0.000 2.688 282 L HA 0.375 4.716 4.340 0.000 0.000 0.234 282 L C 0.182 176.984 176.870 -0.114 0.000 1.192 282 L CA -0.012 54.626 54.840 -0.338 0.000 0.984 282 L CB -0.644 41.170 42.059 -0.407 0.000 1.232 282 L HN 0.243 nan 8.230 nan 0.000 0.465 283 I N -0.039 120.495 120.570 -0.061 0.000 2.436 283 I HA 0.376 4.546 4.170 0.000 0.000 0.289 283 I C 0.054 176.173 176.117 0.003 0.000 1.010 283 I CA -0.621 60.651 61.300 -0.048 0.000 1.098 283 I CB 1.639 39.530 38.000 -0.181 0.000 1.266 283 I HN 0.285 nan 8.210 nan 0.000 0.434 284 K N 6.487 126.931 120.400 0.073 0.000 2.385 284 K HA 0.400 4.720 4.320 0.000 0.000 0.229 284 K C -0.857 175.828 176.600 0.143 0.000 1.089 284 K CA -0.390 55.948 56.287 0.084 0.000 1.060 284 K CB 0.554 33.092 32.500 0.063 0.000 1.698 284 K HN 0.415 nan 8.250 nan 0.000 0.469 285 V N 2.731 122.728 119.914 0.140 0.000 2.584 285 V HA -0.080 4.040 4.120 0.000 0.000 0.303 285 V C 1.400 177.564 176.094 0.117 0.000 1.035 285 V CA 0.852 63.257 62.300 0.174 0.000 1.172 285 V CB 1.002 32.910 31.823 0.142 0.000 0.896 285 V HN 0.813 nan 8.190 nan 0.000 0.486 286 T N 0.897 115.513 114.554 0.104 0.000 3.091 286 T HA 0.390 4.740 4.350 0.000 0.000 0.277 286 T C 0.122 174.848 174.700 0.042 0.000 0.996 286 T CA 0.761 62.897 62.100 0.059 0.000 0.897 286 T CB -0.522 68.370 68.868 0.040 0.000 1.109 286 T HN 1.051 nan 8.240 nan 0.000 0.534 287 D N 0.208 120.639 120.400 0.051 0.000 2.747 287 D HA 0.582 5.222 4.640 0.000 0.000 0.218 287 D C -1.314 175.012 176.300 0.043 0.000 1.230 287 D CA -0.663 53.356 54.000 0.033 0.000 0.774 287 D CB 0.954 41.755 40.800 0.002 0.000 1.667 287 D HN 0.377 nan 8.370 nan 0.000 0.499 288 Q N -0.351 119.481 119.800 0.053 0.000 2.320 288 Q HA 0.694 5.034 4.340 0.000 0.000 0.272 288 Q C -1.250 174.798 176.000 0.080 0.000 1.023 288 Q CA -0.924 54.935 55.803 0.093 0.000 0.855 288 Q CB 2.452 31.305 28.738 0.191 0.000 1.367 288 Q HN 0.932 nan 8.270 nan 0.000 0.406 289 S N 1.163 116.910 115.700 0.079 0.000 2.537 289 S HA 0.739 5.209 4.470 0.000 0.000 0.270 289 S C -0.979 173.650 174.600 0.048 0.000 1.142 289 S CA -0.716 57.511 58.200 0.045 0.000 0.870 289 S CB 1.094 64.291 63.200 -0.005 0.000 1.112 289 S HN 0.523 nan 8.310 nan 0.000 0.466 290 I N 2.335 122.901 120.570 -0.007 0.000 2.420 290 I HA 0.419 4.590 4.170 0.000 0.000 0.282 290 I C -0.442 175.629 176.117 -0.077 0.000 1.019 290 I CA -0.183 61.058 61.300 -0.099 0.000 1.130 290 I CB 1.913 39.848 38.000 -0.109 0.000 1.262 290 I HN 0.676 nan 8.210 nan 0.000 0.454 291 T N 4.198 118.696 114.554 -0.092 0.000 2.885 291 T HA 0.383 4.734 4.350 0.000 0.000 0.285 291 T C -0.267 174.390 174.700 -0.072 0.000 1.019 291 T CA -0.825 61.235 62.100 -0.066 0.000 1.010 291 T CB 1.727 70.561 68.868 -0.057 0.000 1.022 291 T HN 0.409 nan 8.240 nan 0.000 0.466 292 E N 0.660 120.831 120.200 -0.048 0.000 2.331 292 E HA 0.328 4.678 4.350 0.000 0.000 0.272 292 E C 1.183 177.760 176.600 -0.038 0.000 1.036 292 E CA -0.451 55.924 56.400 -0.041 0.000 0.864 292 E CB 1.028 30.713 29.700 -0.024 0.000 1.035 292 E HN 0.838 nan 8.360 nan 0.000 0.408 293 G N 1.793 110.570 108.800 -0.038 0.000 2.470 293 G HA2 -0.165 3.795 3.960 0.000 0.000 0.220 293 G HA3 -0.165 3.795 3.960 0.000 0.000 0.220 293 G C 0.478 175.375 174.900 -0.004 0.000 1.121 293 G CA 1.168 46.252 45.100 -0.025 0.000 0.766 293 G HN 0.533 nan 8.290 nan 0.000 0.553 294 Y N -1.006 119.295 120.300 0.001 0.000 2.621 294 Y HA 0.609 5.159 4.550 0.000 0.000 0.334 294 Y C 0.381 176.281 175.900 0.002 0.000 1.074 294 Y CA -0.845 57.260 58.100 0.007 0.000 1.149 294 Y CB 0.985 39.456 38.460 0.018 0.000 1.302 294 Y HN 0.065 nan 8.280 nan 0.000 0.501 295 D N -0.623 119.780 120.400 0.004 0.000 2.433 295 D HA 0.114 4.754 4.640 0.000 0.000 0.211 295 D C -0.047 176.255 176.300 0.003 0.000 1.114 295 D CA 1.013 55.014 54.000 0.001 0.000 0.837 295 D CB 0.302 41.102 40.800 -0.000 0.000 0.984 295 D HN 0.675 nan 8.370 nan 0.000 0.505 296 D N -0.313 120.091 120.400 0.007 0.000 2.501 296 D HA 0.082 4.723 4.640 0.000 0.000 0.226 296 D C -0.099 176.207 176.300 0.009 0.000 1.198 296 D CA -0.367 53.638 54.000 0.008 0.000 0.830 296 D CB -0.138 40.669 40.800 0.011 0.000 1.014 296 D HN -0.085 nan 8.370 nan 0.000 0.496 297 S N -0.525 115.179 115.700 0.007 0.000 2.488 297 S HA 0.286 4.756 4.470 0.000 0.000 0.151 297 S C -1.482 173.119 174.600 0.001 0.000 1.401 297 S CA -0.954 57.250 58.200 0.006 0.000 1.221 297 S CB -0.159 63.047 63.200 0.010 0.000 1.407 297 S HN -0.124 nan 8.310 nan 0.000 0.406 298 D N 1.673 122.072 120.400 -0.001 0.000 2.295 298 D HA 0.597 5.238 4.640 0.000 0.000 0.248 298 D C 1.333 177.630 176.300 -0.005 0.000 1.154 298 D CA 0.949 54.947 54.000 -0.004 0.000 0.857 298 D CB 0.959 41.757 40.800 -0.003 0.000 1.117 298 D HN 0.856 nan 8.370 nan 0.000 0.468 299 G N 1.903 110.699 108.800 -0.007 0.000 2.176 299 G HA2 -0.238 3.722 3.960 0.000 0.000 0.253 299 G HA3 -0.238 3.722 3.960 0.000 0.000 0.253 299 G C 0.192 175.083 174.900 -0.014 0.000 0.979 299 G CA -0.298 44.797 45.100 -0.009 0.000 0.641 299 G HN 0.501 nan 8.290 nan 0.000 0.530 300 I N 1.182 121.745 120.570 -0.013 0.000 2.608 300 I HA 0.493 4.663 4.170 0.000 0.000 0.295 300 I C -0.404 175.704 176.117 -0.015 0.000 1.049 300 I CA -1.263 60.026 61.300 -0.019 0.000 1.063 300 I CB 1.921 39.912 38.000 -0.014 0.000 1.248 300 I HN -0.194 nan 8.210 nan 0.000 0.424 301 I N 4.880 125.433 120.570 -0.028 0.000 2.371 301 I HA 0.167 4.337 4.170 0.000 0.000 0.282 301 I C 0.758 176.864 176.117 -0.018 0.000 1.031 301 I CA -0.649 60.641 61.300 -0.018 0.000 1.180 301 I CB 1.076 39.062 38.000 -0.023 0.000 1.336 301 I HN 0.693 nan 8.210 nan 0.000 0.467 302 K N 4.758 125.170 120.400 0.020 0.000 2.054 302 K HA 0.447 4.767 4.320 0.000 0.000 0.242 302 K C 1.239 177.885 176.600 0.077 0.000 1.157 302 K CA 0.447 56.765 56.287 0.052 0.000 1.079 302 K CB -0.436 32.105 32.500 0.068 0.000 1.331 302 K HN 0.779 nan 8.250 nan 0.000 0.317 303 A N 0.739 123.584 122.820 0.041 0.000 2.070 303 A HA -0.128 4.192 4.320 0.000 0.000 0.220 303 A C 1.632 179.242 177.584 0.043 0.000 1.159 303 A CA 1.369 53.437 52.037 0.052 0.000 0.656 303 A CB -0.294 18.735 19.000 0.048 0.000 0.800 303 A HN 0.853 nan 8.150 nan 0.000 0.453 304 H N -1.074 118.127 119.070 0.218 0.000 2.551 304 H HA 0.104 4.660 4.556 0.000 0.000 0.271 304 H C 0.120 175.516 175.328 0.114 0.000 0.984 304 H CA 0.384 56.523 56.048 0.151 0.000 1.164 304 H CB 0.424 30.272 29.762 0.144 0.000 1.437 304 H HN 0.412 nan 8.280 nan 0.000 0.550 305 D N 0.264 120.786 120.400 0.203 0.000 2.402 305 D HA 0.239 4.879 4.640 0.000 0.000 0.216 305 D C 1.008 177.391 176.300 0.138 0.000 1.128 305 D CA 0.358 54.445 54.000 0.145 0.000 0.833 305 D CB 0.425 41.293 40.800 0.114 0.000 0.971 305 D HN 0.227 nan 8.370 nan 0.000 0.503 306 A N 1.117 124.035 122.820 0.163 0.000 2.869 306 A HA -0.271 4.049 4.320 0.000 0.000 0.280 306 A C 0.446 178.175 177.584 0.242 0.000 1.458 306 A CA 0.649 52.811 52.037 0.208 0.000 0.776 306 A CB -2.287 16.816 19.000 0.171 0.000 1.028 306 A HN 0.312 nan 8.150 nan 0.000 0.547 307 E N 0.920 121.225 120.200 0.174 0.000 2.180 307 E HA 0.302 4.652 4.350 0.000 0.000 0.283 307 E C 0.428 177.077 176.600 0.081 0.000 1.061 307 E CA -0.214 56.248 56.400 0.103 0.000 0.861 307 E CB 0.329 30.065 29.700 0.059 0.000 1.056 307 E HN 0.718 nan 8.360 nan 0.000 0.407 308 N N 4.414 123.087 118.700 -0.045 0.000 2.477 308 N HA 0.268 5.008 4.740 0.000 0.000 0.284 308 N C -0.782 174.594 175.510 -0.224 0.000 1.182 308 N CA -0.556 52.290 53.050 -0.341 0.000 0.949 308 N CB 0.993 38.978 38.487 -0.836 0.000 1.204 308 N HN 0.312 nan 8.380 nan 0.000 0.526 309 L N 0.780 121.863 121.223 -0.233 0.000 2.282 309 L HA 0.472 4.812 4.340 0.000 0.000 0.288 309 L C -0.169 176.573 176.870 -0.212 0.000 1.033 309 L CA -0.788 53.959 54.840 -0.155 0.000 0.807 309 L CB 0.998 43.030 42.059 -0.045 0.000 1.209 309 L HN 0.434 nan 8.230 nan 0.000 0.423 310 I N 3.607 124.058 120.570 -0.198 0.000 2.307 310 I HA 0.157 4.327 4.170 0.000 0.000 0.289 310 I C -0.861 175.144 176.117 -0.186 0.000 1.021 310 I CA -0.577 60.618 61.300 -0.175 0.000 1.224 310 I CB 0.778 38.704 38.000 -0.124 0.000 1.376 310 I HN 0.412 nan 8.210 nan 0.000 0.470 311 Y N 6.294 126.367 120.300 -0.379 0.000 2.454 311 Y HA 0.399 4.950 4.550 0.000 0.000 0.345 311 Y C -0.657 175.140 175.900 -0.173 0.000 0.970 311 Y CA -1.258 56.610 58.100 -0.387 0.000 1.204 311 Y CB 0.380 38.553 38.460 -0.478 0.000 1.122 311 Y HN 0.563 nan 8.280 nan 0.000 0.514 312 D N 4.259 124.476 120.400 -0.306 0.000 2.163 312 D HA 0.526 5.166 4.640 0.000 0.000 0.248 312 D C -1.283 174.712 176.300 -0.509 0.000 1.035 312 D CA -0.238 53.535 54.000 -0.377 0.000 0.872 312 D CB 2.175 42.869 40.800 -0.177 0.000 1.183 312 D HN 0.361 nan 8.370 nan 0.000 0.445 313 V N 1.419 121.073 119.914 -0.434 0.000 2.711 313 V HA 0.549 4.669 4.120 0.000 0.000 0.304 313 V C -1.410 174.611 176.094 -0.121 0.000 1.097 313 V CA -0.222 61.927 62.300 -0.252 0.000 0.906 313 V CB 2.134 33.791 31.823 -0.277 0.000 1.015 313 V HN 0.579 nan 8.190 nan 0.000 0.427 314 T N 8.536 123.058 114.554 -0.054 0.000 2.864 314 T HA 0.678 5.028 4.350 0.000 0.000 0.299 314 T C -0.681 174.015 174.700 -0.007 0.000 1.011 314 T CA -0.113 61.918 62.100 -0.115 0.000 0.975 314 T CB 0.510 69.317 68.868 -0.102 0.000 0.962 314 T HN 0.788 nan 8.240 nan 0.000 0.448 315 F N 0.469 120.418 119.950 -0.002 0.000 2.661 315 F HA 0.886 5.413 4.527 0.000 0.000 0.347 315 F C -0.341 175.470 175.800 0.018 0.000 1.086 315 F CA -1.563 56.447 58.000 0.017 0.000 1.016 315 F CB 1.209 40.233 39.000 0.040 0.000 1.368 315 F HN 0.238 nan 8.300 nan 0.000 0.505 316 E N 0.805 121.231 120.200 0.377 0.000 2.224 316 E HA 0.556 4.906 4.350 0.000 0.000 0.265 316 E C -1.615 175.152 176.600 0.278 0.000 0.878 316 E CA -1.081 55.450 56.400 0.218 0.000 0.759 316 E CB 2.761 32.519 29.700 0.097 0.000 1.164 316 E HN 0.461 nan 8.360 nan 0.000 0.414 317 V N 1.970 122.009 119.914 0.208 0.000 2.370 317 V HA 0.318 4.438 4.120 0.000 0.000 0.283 317 V C 0.534 176.619 176.094 -0.015 0.000 1.023 317 V CA -0.339 62.015 62.300 0.090 0.000 0.857 317 V CB 0.904 32.748 31.823 0.035 0.000 0.985 317 V HN 0.876 nan 8.190 nan 0.000 0.443 318 D N 2.618 122.989 120.400 -0.048 0.000 2.393 318 D HA 0.372 5.012 4.640 0.000 0.000 0.246 318 D C 1.279 177.531 176.300 -0.079 0.000 1.275 318 D CA 0.399 54.364 54.000 -0.058 0.000 0.979 318 D CB 0.185 40.947 40.800 -0.064 0.000 1.101 318 D HN 0.779 nan 8.370 nan 0.000 0.505 319 D N -1.446 118.918 120.400 -0.061 0.000 2.117 319 D HA 0.013 4.653 4.640 0.000 0.000 0.197 319 D C 2.357 178.616 176.300 -0.068 0.000 0.987 319 D CA 3.011 56.977 54.000 -0.058 0.000 0.829 319 D CB -1.030 39.745 40.800 -0.040 0.000 0.961 319 D HN 0.764 nan 8.370 nan 0.000 0.460 320 K N -0.136 120.223 120.400 -0.068 0.000 2.152 320 K HA 0.416 4.736 4.320 0.000 0.000 0.206 320 K C 1.893 178.443 176.600 -0.083 0.000 1.048 320 K CA 1.116 57.365 56.287 -0.064 0.000 0.933 320 K CB -1.756 30.709 32.500 -0.059 0.000 0.721 320 K HN 1.409 nan 8.250 nan 0.000 0.447 321 V N 1.448 121.285 119.914 -0.129 0.000 2.539 321 V HA 0.421 4.541 4.120 0.000 0.000 0.300 321 V C 0.829 176.817 176.094 -0.176 0.000 1.019 321 V CA 0.846 63.031 62.300 -0.192 0.000 1.160 321 V CB -1.158 30.451 31.823 -0.355 0.000 0.901 321 V HN 0.808 nan 8.190 nan 0.000 0.481 322 K N 3.508 123.845 120.400 -0.106 0.000 2.419 322 K HA 0.922 5.243 4.320 0.000 0.000 0.246 322 K C 0.570 177.161 176.600 -0.015 0.000 1.037 322 K CA -0.134 56.123 56.287 -0.051 0.000 0.982 322 K CB 0.502 33.000 32.500 -0.003 0.000 1.283 322 K HN 2.291 nan 8.250 nan 0.000 0.500 323 S N -0.433 115.284 115.700 0.029 0.000 2.430 323 S HA 0.656 5.127 4.470 0.000 0.000 0.289 323 S C 0.620 175.284 174.600 0.105 0.000 1.143 323 S CA 0.100 58.350 58.200 0.084 0.000 1.067 323 S CB -0.419 62.817 63.200 0.060 0.000 0.964 323 S HN 1.948 nan 8.310 nan 0.000 0.485 327 M N 1.443 120.978 119.600 -0.109 0.000 2.690 327 M HA 0.882 5.362 4.480 0.000 0.000 0.302 327 M C -0.758 175.479 176.300 -0.105 0.000 1.234 327 M CA -0.696 54.560 55.300 -0.074 0.000 0.853 327 M CB 2.531 35.067 32.600 -0.107 0.000 1.748 327 M HN 0.856 nan 8.290 nan 0.000 0.469 328 T N -0.333 114.179 114.554 -0.069 0.000 2.924 328 T HA 0.852 5.202 4.350 0.000 0.000 0.291 328 T C -0.775 173.917 174.700 -0.014 0.000 1.045 328 T CA -0.721 61.355 62.100 -0.041 0.000 1.015 328 T CB 1.902 70.757 68.868 -0.021 0.000 1.103 328 T HN 0.656 nan 8.240 nan 0.000 0.496 329 V N 1.592 121.519 119.914 0.022 0.000 2.971 329 V HA 0.664 4.784 4.120 0.000 0.000 0.309 329 V C -1.289 174.844 176.094 0.066 0.000 1.130 329 V CA -1.064 61.288 62.300 0.087 0.000 0.964 329 V CB 2.354 34.274 31.823 0.161 0.000 1.029 329 V HN 1.059 nan 8.190 nan 0.000 0.427 330 N N 0.700 119.431 118.700 0.052 0.000 2.242 330 N HA 0.850 5.590 4.740 0.000 0.000 0.292 330 N C -0.412 175.038 175.510 -0.100 0.000 1.125 330 N CA -0.252 52.782 53.050 -0.026 0.000 0.783 330 N CB 1.970 40.413 38.487 -0.073 0.000 1.558 330 N HN 0.840 nan 8.380 nan 0.000 0.472 331 I N -1.127 119.351 120.570 -0.155 0.000 2.793 331 I HA 0.570 4.740 4.170 0.000 0.000 0.313 331 I C 0.286 176.025 176.117 -0.630 0.000 0.998 331 I CA -0.964 60.114 61.300 -0.370 0.000 1.140 331 I CB 0.728 38.682 38.000 -0.076 0.000 1.327 331 I HN 0.747 nan 8.210 nan 0.000 0.491 332 D N 2.423 122.147 120.400 -1.126 0.000 2.506 332 D HA 0.356 4.997 4.640 0.000 0.000 0.234 332 D C 1.362 177.467 176.300 -0.325 0.000 1.143 332 D CA 1.075 54.666 54.000 -0.682 0.000 0.871 332 D CB 1.037 41.471 40.800 -0.610 0.000 1.190 332 D HN 0.910 nan 8.370 nan 0.000 0.459 333 K N 2.138 122.401 120.400 -0.228 0.000 2.616 333 K HA -0.048 4.272 4.320 0.000 0.000 0.192 333 K C 0.784 177.321 176.600 -0.104 0.000 1.031 333 K CA 1.050 57.254 56.287 -0.139 0.000 1.004 333 K CB -0.883 31.550 32.500 -0.113 0.000 0.810 333 K HN 0.696 nan 8.250 nan 0.000 0.497 334 N N -0.385 118.249 118.700 -0.110 0.000 2.240 334 N HA 0.063 4.803 4.740 0.000 0.000 0.240 334 N C -0.081 175.412 175.510 -0.028 0.000 1.277 334 N CA 0.310 53.324 53.050 -0.060 0.000 0.873 334 N CB 1.487 39.941 38.487 -0.055 0.000 1.222 334 N HN 0.473 nan 8.380 nan 0.000 0.507 335 T N -3.204 111.325 114.554 -0.042 0.000 2.773 335 T HA 0.738 5.088 4.350 0.000 0.000 0.278 335 T C -0.942 173.773 174.700 0.025 0.000 1.011 335 T CA -0.872 61.237 62.100 0.015 0.000 1.014 335 T CB 2.039 70.917 68.868 0.018 0.000 1.293 335 T HN -0.199 nan 8.240 nan 0.000 0.554 336 V N 1.010 120.966 119.914 0.070 0.000 3.023 336 V HA 0.455 4.575 4.120 0.000 0.000 0.294 336 V C -2.234 173.886 176.094 0.043 0.000 1.324 336 V CA -1.899 60.436 62.300 0.058 0.000 0.979 336 V CB 2.415 34.295 31.823 0.095 0.000 1.093 336 V HN 0.715 nan 8.190 nan 0.000 0.434 337 P HA -0.091 nan 4.420 nan 0.000 0.215 337 P C 0.147 177.336 177.300 -0.185 0.000 1.163 337 P CA 1.527 64.456 63.100 -0.286 0.000 0.894 337 P CB 0.190 31.430 31.700 -0.767 0.000 0.791 338 S N -2.234 113.305 115.700 -0.269 0.000 2.521 338 S HA 0.296 4.766 4.470 0.000 0.000 0.295 338 S C 0.459 175.082 174.600 0.039 0.000 1.098 338 S CA -0.655 57.524 58.200 -0.036 0.000 0.999 338 S CB 1.202 64.422 63.200 0.034 0.000 1.034 338 S HN -0.132 nan 8.310 nan 0.000 0.483 339 D N 3.323 123.641 120.400 -0.135 0.000 2.103 339 D HA 0.034 4.674 4.640 0.000 0.000 0.199 339 D C 1.504 177.784 176.300 -0.034 0.000 0.978 339 D CA 1.430 55.368 54.000 -0.103 0.000 0.829 339 D CB 0.016 40.645 40.800 -0.285 0.000 0.981 339 D HN 0.612 nan 8.370 nan 0.000 0.464 340 L N -0.792 120.387 121.223 -0.073 0.000 2.477 340 L HA 0.296 4.636 4.340 0.000 0.000 0.220 340 L C 1.421 178.276 176.870 -0.026 0.000 1.106 340 L CA 0.684 55.489 54.840 -0.058 0.000 0.851 340 L CB -0.676 41.308 42.059 -0.125 0.000 0.994 340 L HN 0.126 nan 8.230 nan 0.000 0.462 341 T N -2.027 112.562 114.554 0.057 0.000 2.940 341 T HA 0.518 4.869 4.350 0.000 0.000 0.288 341 T C 0.466 175.283 174.700 0.196 0.000 1.045 341 T CA 0.182 62.331 62.100 0.081 0.000 1.018 341 T CB 1.090 70.006 68.868 0.080 0.000 1.151 341 T HN 0.058 nan 8.240 nan 0.000 0.529 342 D N -0.417 119.958 120.400 -0.043 0.000 2.479 342 D HA 0.482 5.122 4.640 0.000 0.000 0.221 342 D C 0.943 176.733 176.300 -0.849 0.000 1.104 342 D CA 0.789 54.682 54.000 -0.179 0.000 0.849 342 D CB 0.370 41.113 40.800 -0.095 0.000 1.072 342 D HN 0.666 nan 8.370 nan 0.000 0.502 343 S N -0.298 114.954 115.700 -0.745 0.000 2.437 343 S HA 0.749 5.220 4.470 0.000 0.000 0.305 343 S C -1.272 172.905 174.600 -0.705 0.000 1.109 343 S CA -0.557 57.168 58.200 -0.792 0.000 1.099 343 S CB -0.001 63.001 63.200 -0.330 0.000 1.004 343 S HN 0.526 nan 8.310 nan 0.000 0.475 344 F N 0.841 120.806 119.950 0.025 0.000 2.799 344 F HA 0.748 5.275 4.527 0.000 0.000 0.316 344 F C -0.668 175.155 175.800 0.038 0.000 1.155 344 F CA -1.509 56.513 58.000 0.037 0.000 0.916 344 F CB 0.615 39.644 39.000 0.049 0.000 1.294 344 F HN 0.586 nan 8.300 nan 0.000 0.447 345 A N 1.648 124.650 122.820 0.304 0.000 2.324 345 A HA 0.808 5.128 4.320 0.000 0.000 0.330 345 A C -0.812 176.883 177.584 0.186 0.000 1.165 345 A CA -0.743 51.414 52.037 0.201 0.000 0.813 345 A CB 0.643 19.715 19.000 0.120 0.000 1.197 345 A HN 0.609 nan 8.150 nan 0.000 0.484 346 I N 3.224 123.884 120.570 0.150 0.000 2.529 346 I HA 0.251 4.422 4.170 0.000 0.000 0.284 346 I C -1.540 174.620 176.117 0.072 0.000 1.082 346 I CA -1.772 59.591 61.300 0.106 0.000 1.406 346 I CB 0.083 38.139 38.000 0.093 0.000 1.405 346 I HN 0.500 nan 8.210 nan 0.000 0.548 347 P HA 0.350 nan 4.420 nan 0.000 0.274 347 P C -0.323 176.998 177.300 0.035 0.000 1.256 347 P CA -0.427 62.698 63.100 0.041 0.000 0.795 347 P CB 0.408 32.125 31.700 0.028 0.000 1.038 348 K N -0.414 120.004 120.400 0.029 0.000 2.106 348 K HA 0.694 5.014 4.320 0.000 0.000 0.246 348 K C 0.221 176.837 176.600 0.028 0.000 0.987 348 K CA -0.177 56.127 56.287 0.029 0.000 0.904 348 K CB 0.305 32.823 32.500 0.030 0.000 1.071 348 K HN 0.621 nan 8.250 nan 0.000 0.453 349 I N 1.389 121.986 120.570 0.045 0.000 2.307 349 I HA 0.716 4.886 4.170 0.000 0.000 0.287 349 I C 0.444 176.587 176.117 0.043 0.000 1.054 349 I CA -0.402 60.930 61.300 0.054 0.000 1.218 349 I CB -0.485 37.608 38.000 0.155 0.000 1.398 349 I HN 1.089 nan 8.210 nan 0.000 0.475 350 K N 3.012 123.413 120.400 0.002 0.000 2.303 350 K HA 0.926 5.246 4.320 0.000 0.000 0.233 350 K C 0.115 176.700 176.600 -0.026 0.000 1.046 350 K CA 0.114 56.402 56.287 0.001 0.000 0.895 350 K CB 0.038 32.538 32.500 0.001 0.000 1.220 350 K HN 1.587 nan 8.250 nan 0.000 0.470 351 D N -1.256 119.135 120.400 -0.016 0.000 2.466 351 D HA 0.418 5.058 4.640 0.000 0.000 0.262 351 D C 1.399 177.679 176.300 -0.033 0.000 1.177 351 D CA 0.392 54.375 54.000 -0.028 0.000 1.035 351 D CB -0.000 40.791 40.800 -0.015 0.000 1.105 351 D HN 0.943 nan 8.370 nan 0.000 0.551 352 N N -1.464 117.215 118.700 -0.035 0.000 2.443 352 N HA 0.283 5.024 4.740 0.000 0.000 0.184 352 N C 1.404 176.900 175.510 -0.023 0.000 1.037 352 N CA 1.887 54.918 53.050 -0.033 0.000 0.896 352 N CB -0.283 38.185 38.487 -0.032 0.000 0.959 352 N HN 1.114 nan 8.380 nan 0.000 0.442 353 S N -1.341 114.348 115.700 -0.017 0.000 2.558 353 S HA 0.578 5.048 4.470 0.000 0.000 0.238 353 S C 1.519 176.115 174.600 -0.006 0.000 1.183 353 S CA 0.360 58.554 58.200 -0.011 0.000 1.185 353 S CB -0.684 62.511 63.200 -0.009 0.000 1.003 353 S HN 1.532 nan 8.310 nan 0.000 0.478 354 G N -0.386 108.410 108.800 -0.006 0.000 2.220 354 G HA2 -0.024 3.937 3.960 0.000 0.000 0.269 354 G HA3 -0.024 3.937 3.960 0.000 0.000 0.269 354 G C 0.321 175.224 174.900 0.006 0.000 0.977 354 G CA 0.889 45.989 45.100 0.000 0.000 0.634 354 G HN 1.608 nan 8.290 nan 0.000 0.539 355 E N -0.388 119.815 120.200 0.005 0.000 2.415 355 E HA 0.617 4.968 4.350 0.000 0.000 0.260 355 E C 0.807 177.421 176.600 0.023 0.000 1.016 355 E CA 0.499 56.907 56.400 0.013 0.000 0.924 355 E CB -0.224 29.482 29.700 0.010 0.000 0.961 355 E HN 2.119 nan 8.360 nan 0.000 0.459 356 I N 0.833 121.423 120.570 0.033 0.000 2.529 356 I HA 0.621 4.791 4.170 0.000 0.000 0.284 356 I C 1.707 177.870 176.117 0.076 0.000 1.082 356 I CA 0.433 61.761 61.300 0.047 0.000 1.406 356 I CB 0.313 38.340 38.000 0.045 0.000 1.405 356 I HN 1.146 nan 8.210 nan 0.000 0.548 357 I N 2.684 123.318 120.570 0.107 0.000 3.172 357 I HA 0.840 5.010 4.170 0.000 0.000 0.278 357 I C 1.116 177.388 176.117 0.257 0.000 1.174 357 I CA 1.041 62.458 61.300 0.196 0.000 1.445 357 I CB -0.761 37.383 38.000 0.240 0.000 1.175 357 I HN 2.170 nan 8.210 nan 0.000 0.447 358 A N -0.829 122.072 122.820 0.136 0.000 2.540 358 A HA 0.700 5.020 4.320 0.000 0.000 0.291 358 A C -0.242 177.341 177.584 -0.001 0.000 1.083 358 A CA 0.331 52.394 52.037 0.043 0.000 0.650 358 A CB -0.004 18.896 19.000 -0.165 0.000 1.292 358 A HN 1.483 nan 8.150 nan 0.000 0.435 359 T N -1.619 112.919 114.554 -0.027 0.000 2.930 359 T HA 0.885 5.235 4.350 0.000 0.000 0.290 359 T C 0.037 174.719 174.700 -0.031 0.000 1.052 359 T CA 0.022 62.116 62.100 -0.010 0.000 1.017 359 T CB 1.788 70.662 68.868 0.011 0.000 1.137 359 T HN 2.249 nan 8.240 nan 0.000 0.511 360 G N 0.356 109.154 108.800 -0.004 0.000 2.690 360 G HA2 0.710 4.670 3.960 0.000 0.000 0.291 360 G HA3 0.710 4.670 3.960 0.000 0.000 0.291 360 G C -0.749 174.168 174.900 0.027 0.000 1.403 360 G CA -0.482 44.616 45.100 -0.003 0.000 0.864 360 G HN 1.191 nan 8.290 nan 0.000 0.480 361 T N -3.876 110.695 114.554 0.028 0.000 2.906 361 T HA 0.796 5.146 4.350 0.000 0.000 0.295 361 T C -0.757 173.979 174.700 0.059 0.000 1.075 361 T CA -0.405 61.724 62.100 0.048 0.000 1.005 361 T CB 1.174 70.060 68.868 0.029 0.000 1.136 361 T HN 1.907 nan 8.240 nan 0.000 0.498 362 Y N -2.426 117.926 120.300 0.088 0.000 2.442 362 Y HA 0.765 5.315 4.550 0.000 0.000 0.344 362 Y C -0.205 175.745 175.900 0.083 0.000 0.976 362 Y CA -1.302 56.854 58.100 0.094 0.000 1.040 362 Y CB 0.617 39.163 38.460 0.144 0.000 1.228 362 Y HN 1.323 nan 8.280 nan 0.000 0.451 363 D N 1.047 121.481 120.400 0.057 0.000 2.454 363 D HA 0.434 5.074 4.640 0.000 0.000 0.225 363 D C 0.929 177.258 176.300 0.047 0.000 1.081 363 D CA 0.222 54.248 54.000 0.044 0.000 0.864 363 D CB 0.209 41.023 40.800 0.023 0.000 1.040 363 D HN 1.491 nan 8.370 nan 0.000 0.517 364 N N 0.486 119.224 118.700 0.064 0.000 2.096 364 N HA -0.243 4.497 4.740 0.000 0.000 0.195 364 N C 2.366 177.896 175.510 0.033 0.000 1.017 364 N CA 3.422 56.512 53.050 0.066 0.000 0.870 364 N CB -1.472 37.057 38.487 0.071 0.000 1.024 364 N HN 0.971 nan 8.380 nan 0.000 0.434 365 T N -1.861 112.705 114.554 0.022 0.000 2.721 365 T HA -0.042 4.308 4.350 0.000 0.000 0.268 365 T C 1.947 176.646 174.700 -0.003 0.000 1.038 365 T CA 2.884 64.988 62.100 0.006 0.000 1.145 365 T CB -1.095 67.775 68.868 0.004 0.000 0.858 365 T HN 1.016 nan 8.240 nan 0.000 0.459 366 N N 0.153 118.853 118.700 -0.001 0.000 2.159 366 N HA 0.263 5.004 4.740 0.000 0.000 0.217 366 N C 0.623 176.121 175.510 -0.020 0.000 1.223 366 N CA 0.600 53.642 53.050 -0.014 0.000 0.896 366 N CB 0.073 38.552 38.487 -0.014 0.000 1.064 366 N HN 0.387 nan 8.380 nan 0.000 0.518 367 K N -0.411 119.986 120.400 -0.005 0.000 3.278 367 K HA -0.178 4.143 4.320 0.000 0.000 0.270 367 K C -0.126 176.463 176.600 -0.019 0.000 0.955 367 K CA 1.129 57.409 56.287 -0.012 0.000 0.723 367 K CB -2.770 29.700 32.500 -0.050 0.000 1.382 367 K HN 1.115 nan 8.250 nan 0.000 0.461 368 Q N -0.444 119.358 119.800 0.003 0.000 2.303 368 Q HA 0.700 5.040 4.340 0.000 0.000 0.267 368 Q C -0.086 175.928 176.000 0.023 0.000 1.011 368 Q CA 0.061 55.866 55.803 0.004 0.000 0.740 368 Q CB 1.088 29.822 28.738 -0.006 0.000 1.250 368 Q HN 0.678 nan 8.270 nan 0.000 0.458 369 I N 1.033 121.623 120.570 0.033 0.000 2.371 369 I HA 0.947 5.117 4.170 0.000 0.000 0.290 369 I C 0.793 176.917 176.117 0.011 0.000 1.028 369 I CA 0.042 61.364 61.300 0.037 0.000 1.345 369 I CB 0.590 38.623 38.000 0.055 0.000 1.407 369 I HN 1.169 nan 8.210 nan 0.000 0.501 370 T N 3.854 118.408 114.554 0.000 0.000 2.781 370 T HA 0.684 5.034 4.350 0.000 0.000 0.305 370 T C -0.277 174.391 174.700 -0.054 0.000 1.001 370 T CA 0.087 62.171 62.100 -0.028 0.000 0.950 370 T CB -0.427 68.430 68.868 -0.018 0.000 0.955 370 T HN 1.940 nan 8.240 nan 0.000 0.471 371 Y N 1.527 121.762 120.300 -0.109 0.000 2.323 371 Y HA 0.700 5.250 4.550 0.000 0.000 0.331 371 Y C 0.612 176.350 175.900 -0.269 0.000 1.092 371 Y CA -1.443 56.553 58.100 -0.174 0.000 1.150 371 Y CB 0.494 38.826 38.460 -0.214 0.000 1.200 371 Y HN 0.709 nan 8.280 nan 0.000 0.472 372 T N 4.539 118.969 114.554 -0.207 0.000 2.792 372 T HA 0.505 4.855 4.350 0.000 0.000 0.280 372 T C -0.589 174.035 174.700 -0.127 0.000 0.990 372 T CA -0.267 61.742 62.100 -0.151 0.000 0.960 372 T CB 0.230 69.078 68.868 -0.034 0.000 0.939 372 T HN 0.524 nan 8.240 nan 0.000 0.439 373 F N 1.950 121.925 119.950 0.041 0.000 2.496 373 F HA 0.484 5.011 4.527 0.001 0.000 0.344 373 F C 1.641 177.463 175.800 0.037 0.000 1.155 373 F CA -0.007 58.020 58.000 0.045 0.000 1.302 373 F CB 0.388 39.416 39.000 0.046 0.000 1.159 373 F HN 0.693 nan 8.300 nan 0.000 0.595 381 E N 0.808 120.994 120.200 -0.023 0.000 2.435 381 E HA 0.521 4.872 4.350 0.000 0.000 0.256 381 E C 1.125 177.709 176.600 -0.027 0.000 1.245 381 E CA 0.588 56.971 56.400 -0.029 0.000 0.989 381 E CB -0.293 29.392 29.700 -0.026 0.000 0.983 381 E HN 2.761 nan 8.360 nan 0.000 0.480 382 N N -3.219 115.463 118.700 -0.029 0.000 2.754 382 N HA 0.164 4.905 4.740 0.000 0.000 0.248 382 N C 0.782 176.278 175.510 -0.023 0.000 1.093 382 N CA 0.991 54.027 53.050 -0.023 0.000 0.699 382 N CB -2.586 35.889 38.487 -0.019 0.000 1.016 382 N HN 2.256 nan 8.380 nan 0.000 0.552 383 I N -2.413 118.141 120.570 -0.026 0.000 2.880 383 I HA 0.708 4.878 4.170 0.000 0.000 0.296 383 I C 0.932 177.038 176.117 -0.018 0.000 1.220 383 I CA 0.720 62.007 61.300 -0.021 0.000 1.435 383 I CB -0.223 37.764 38.000 -0.022 0.000 1.339 383 I HN 1.869 nan 8.210 nan 0.000 0.583 384 K N 4.478 124.845 120.400 -0.055 0.000 2.581 384 K HA 0.941 5.261 4.320 0.000 0.000 0.249 384 K C -0.579 175.887 176.600 -0.223 0.000 0.966 384 K CA 0.017 56.231 56.287 -0.122 0.000 0.811 384 K CB 1.081 33.527 32.500 -0.090 0.000 1.223 384 K HN 2.739 nan 8.250 nan 0.000 0.438 385 A N 0.209 122.735 122.820 -0.489 0.000 2.387 385 A HA 1.071 5.391 4.320 0.000 0.000 0.298 385 A C 0.005 177.235 177.584 -0.589 0.000 1.165 385 A CA 0.025 51.751 52.037 -0.518 0.000 0.814 385 A CB 0.702 19.396 19.000 -0.509 0.000 1.357 385 A HN 2.253 nan 8.150 nan 0.000 0.443 386 H N -0.903 117.950 119.070 -0.362 0.000 2.851 386 H HA 0.814 5.371 4.556 0.000 0.000 0.372 386 H C -1.708 173.510 175.328 -0.182 0.000 1.158 386 H CA -0.567 55.323 56.048 -0.264 0.000 1.159 386 H CB 1.119 30.773 29.762 -0.179 0.000 1.757 386 H HN 0.800 nan 8.280 nan 0.000 0.546 387 L N 1.275 122.399 121.223 -0.166 0.000 2.371 387 L HA 0.650 4.990 4.340 0.000 0.000 0.262 387 L C -0.339 176.413 176.870 -0.196 0.000 1.006 387 L CA -0.961 53.796 54.840 -0.138 0.000 0.818 387 L CB 2.561 44.560 42.059 -0.099 0.000 1.354 387 L HN 0.741 nan 8.230 nan 0.000 0.415 388 K N 3.455 123.771 120.400 -0.140 0.000 2.687 388 K HA 0.545 4.866 4.320 0.000 0.000 0.249 388 K C -1.898 174.655 176.600 -0.079 0.000 0.994 388 K CA -0.396 55.811 56.287 -0.134 0.000 0.913 388 K CB 1.178 33.619 32.500 -0.099 0.000 1.202 388 K HN 0.481 nan 8.250 nan 0.000 0.460 389 L N 3.203 124.391 121.223 -0.058 0.000 2.333 389 L HA 0.558 4.898 4.340 0.000 0.000 0.280 389 L C 0.455 177.307 176.870 -0.030 0.000 1.004 389 L CA -0.813 54.028 54.840 0.003 0.000 0.820 389 L CB 1.750 43.873 42.059 0.106 0.000 1.247 389 L HN 0.761 nan 8.230 nan 0.000 0.416 390 T N 0.758 115.272 114.554 -0.067 0.000 2.799 390 T HA 0.600 4.951 4.350 0.000 0.000 0.286 390 T C 0.133 174.717 174.700 -0.193 0.000 0.973 390 T CA -0.471 61.533 62.100 -0.161 0.000 1.035 390 T CB 0.778 69.543 68.868 -0.172 0.000 0.932 390 T HN 0.641 nan 8.240 nan 0.000 0.469 391 S N 1.421 116.959 115.700 -0.270 0.000 2.595 391 S HA 0.833 5.303 4.470 0.000 0.000 0.281 391 S C -1.531 172.861 174.600 -0.346 0.000 1.117 391 S CA -0.797 57.297 58.200 -0.178 0.000 0.873 391 S CB 0.990 64.240 63.200 0.082 0.000 1.108 391 S HN 0.550 nan 8.310 nan 0.000 0.477 392 Y N 0.427 120.747 120.300 0.033 0.000 2.485 392 Y HA 0.520 5.071 4.550 0.000 0.000 0.345 392 Y C 0.579 176.506 175.900 0.044 0.000 0.998 392 Y CA -1.505 56.618 58.100 0.039 0.000 1.059 392 Y CB 0.817 39.297 38.460 0.032 0.000 1.234 392 Y HN 0.539 nan 8.280 nan 0.000 0.461 393 I N 1.815 122.508 120.570 0.205 0.000 2.880 393 I HA -0.162 4.008 4.170 0.000 0.000 0.296 393 I C 0.228 176.433 176.117 0.147 0.000 1.220 393 I CA 0.512 61.892 61.300 0.133 0.000 1.435 393 I CB 0.086 38.152 38.000 0.111 0.000 1.339 393 I HN 0.704 nan 8.210 nan 0.000 0.583 394 D N 5.444 125.906 120.400 0.103 0.000 2.380 394 D HA 0.142 4.782 4.640 0.000 0.000 0.230 394 D C 0.944 177.311 176.300 0.113 0.000 1.154 394 D CA -0.312 53.745 54.000 0.096 0.000 0.859 394 D CB 0.678 41.500 40.800 0.036 0.000 1.045 394 D HN 0.340 nan 8.370 nan 0.000 0.495 395 K N 1.768 122.271 120.400 0.173 0.000 2.280 395 K HA -0.120 4.201 4.320 0.000 0.000 0.202 395 K C 1.705 178.396 176.600 0.152 0.000 1.047 395 K CA 0.447 56.861 56.287 0.211 0.000 0.942 395 K CB 0.083 32.711 32.500 0.215 0.000 0.739 395 K HN 0.300 nan 8.250 nan 0.000 0.457 396 S N 1.240 116.900 115.700 -0.067 0.000 2.336 396 S HA -0.210 4.260 4.470 0.000 0.000 0.214 396 S C 2.379 176.855 174.600 -0.207 0.000 1.032 396 S CA 2.117 59.994 58.200 -0.539 0.000 1.001 396 S CB -0.219 62.524 63.200 -0.762 0.000 0.953 396 S HN 0.346 nan 8.310 nan 0.000 0.430 397 K N 0.883 121.205 120.400 -0.130 0.000 2.015 397 K HA -0.030 4.290 4.320 0.000 0.000 0.216 397 K C 1.170 177.764 176.600 -0.010 0.000 1.052 397 K CA 1.979 58.226 56.287 -0.067 0.000 0.937 397 K CB -1.578 30.892 32.500 -0.050 0.000 0.719 397 K HN 0.446 nan 8.250 nan 0.000 0.446 398 V N 1.978 121.919 119.914 0.045 0.000 2.270 398 V HA 0.169 4.289 4.120 0.000 0.000 0.263 398 V C -1.794 174.435 176.094 0.225 0.000 1.066 398 V CA -1.046 61.313 62.300 0.098 0.000 0.857 398 V CB 1.133 33.001 31.823 0.076 0.000 1.099 398 V HN 0.418 nan 8.190 nan 0.000 0.476 399 P HA 0.039 nan 4.420 nan 0.000 0.228 399 P C 0.274 177.764 177.300 0.317 0.000 1.166 399 P CA 0.340 63.576 63.100 0.227 0.000 0.812 399 P CB 0.679 32.455 31.700 0.125 0.000 0.857 400 N N 0.496 119.338 118.700 0.235 0.000 2.492 400 N HA 0.176 4.917 4.740 0.000 0.000 0.289 400 N C 0.171 175.771 175.510 0.150 0.000 1.133 400 N CA -0.630 52.541 53.050 0.202 0.000 0.961 400 N CB 0.510 39.058 38.487 0.101 0.000 1.186 400 N HN -0.076 nan 8.380 nan 0.000 0.493 401 N N 0.739 119.535 118.700 0.161 0.000 2.288 401 N HA 0.010 4.751 4.740 0.000 0.000 0.237 401 N C -0.105 175.371 175.510 -0.058 0.000 1.311 401 N CA 0.130 53.187 53.050 0.012 0.000 0.909 401 N CB 0.210 38.770 38.487 0.122 0.000 1.167 401 N HN 0.441 nan 8.380 nan 0.000 0.476 402 N N -0.903 117.740 118.700 -0.094 0.000 2.693 402 N HA -0.186 4.554 4.740 0.000 0.000 0.250 402 N C -1.139 174.331 175.510 -0.066 0.000 1.033 402 N CA 0.950 53.959 53.050 -0.069 0.000 0.747 402 N CB -1.441 37.031 38.487 -0.024 0.000 0.964 402 N HN 0.471 nan 8.380 nan 0.000 0.540 403 T N 0.731 115.225 114.554 -0.101 0.000 2.794 403 T HA 0.478 4.828 4.350 0.000 0.000 0.296 403 T C 0.820 175.477 174.700 -0.072 0.000 0.949 403 T CA -0.081 61.976 62.100 -0.072 0.000 1.101 403 T CB 0.915 69.737 68.868 -0.075 0.000 0.905 403 T HN 0.401 nan 8.240 nan 0.000 0.516 404 K N 3.851 124.223 120.400 -0.047 0.000 2.201 404 K HA 0.734 5.055 4.320 0.000 0.000 0.278 404 K C -0.651 175.928 176.600 -0.035 0.000 1.027 404 K CA -0.537 55.727 56.287 -0.039 0.000 0.909 404 K CB 0.381 32.864 32.500 -0.027 0.000 1.062 404 K HN 0.680 nan 8.250 nan 0.000 0.465 405 L N 0.385 121.588 121.223 -0.033 0.000 2.350 405 L HA 0.653 4.993 4.340 0.000 0.000 0.260 405 L C 0.176 177.034 176.870 -0.020 0.000 1.015 405 L CA -1.121 53.701 54.840 -0.029 0.000 0.821 405 L CB 2.703 44.742 42.059 -0.033 0.000 1.370 405 L HN 0.836 nan 8.230 nan 0.000 0.416 406 D N 1.659 122.045 120.400 -0.023 0.000 2.485 406 D HA 0.598 5.238 4.640 0.000 0.000 0.256 406 D C 0.131 176.419 176.300 -0.021 0.000 1.141 406 D CA -0.219 53.772 54.000 -0.016 0.000 0.942 406 D CB 1.084 41.873 40.800 -0.018 0.000 1.003 406 D HN 0.597 nan 8.370 nan 0.000 0.507 407 V N -0.279 119.635 119.914 -0.001 0.000 2.673 407 V HA 0.639 4.760 4.120 0.000 0.000 0.303 407 V C 0.575 176.670 176.094 0.002 0.000 1.046 407 V CA 0.533 62.831 62.300 -0.002 0.000 1.126 407 V CB 0.434 32.323 31.823 0.109 0.000 0.934 407 V HN 0.901 nan 8.190 nan 0.000 0.487 408 E N 4.064 124.186 120.200 -0.131 0.000 2.256 408 E HA 0.724 5.074 4.350 0.000 0.000 0.268 408 E C -1.642 174.748 176.600 -0.350 0.000 0.877 408 E CA -0.633 55.695 56.400 -0.120 0.000 0.757 408 E CB 1.655 31.290 29.700 -0.108 0.000 1.183 408 E HN 0.779 nan 8.360 nan 0.000 0.418 409 Y N 0.037 120.152 120.300 -0.307 0.000 2.462 409 Y HA 0.734 5.284 4.550 0.000 0.000 0.346 409 Y C 0.615 176.249 175.900 -0.444 0.000 0.976 409 Y CA -0.605 57.163 58.100 -0.554 0.000 1.044 409 Y CB 2.486 40.223 38.460 -1.206 0.000 1.230 409 Y HN 0.818 nan 8.280 nan 0.000 0.455 410 K N 0.314 120.610 120.400 -0.173 0.000 2.426 410 K HA 0.909 5.229 4.320 0.000 0.000 0.251 410 K C -1.085 175.600 176.600 0.143 0.000 0.941 410 K CA -0.977 55.314 56.287 0.007 0.000 0.808 410 K CB 1.693 34.185 32.500 -0.014 0.000 1.265 410 K HN 0.559 nan 8.250 nan 0.000 0.432 411 T N 1.593 116.263 114.554 0.193 0.000 2.890 411 T HA 0.656 5.006 4.350 0.000 0.000 0.295 411 T C 0.550 175.275 174.700 0.042 0.000 0.993 411 T CA 0.687 62.882 62.100 0.157 0.000 0.979 411 T CB 0.570 69.572 68.868 0.224 0.000 0.967 411 T HN 2.081 nan 8.240 nan 0.000 0.441 412 A N 2.359 125.170 122.820 -0.015 0.000 5.167 412 A HA -0.149 4.171 4.320 0.000 0.000 0.301 412 A C 1.658 179.246 177.584 0.006 0.000 2.015 412 A CA 1.307 53.325 52.037 -0.031 0.000 0.715 412 A CB -1.685 17.270 19.000 -0.075 0.000 1.256 412 A HN 1.736 nan 8.150 nan 0.000 0.360 413 L N -1.238 119.996 121.223 0.018 0.000 2.728 413 L HA 0.733 5.074 4.340 0.000 0.000 0.238 413 L C 0.957 177.846 176.870 0.032 0.000 1.143 413 L CA 1.659 56.514 54.840 0.027 0.000 0.937 413 L CB -0.720 41.361 42.059 0.037 0.000 1.225 413 L HN 1.119 nan 8.230 nan 0.000 0.507 414 S N -0.744 114.983 115.700 0.045 0.000 2.638 414 S HA 0.899 5.370 4.470 0.000 0.000 0.302 414 S C 0.033 174.677 174.600 0.073 0.000 1.096 414 S CA 0.146 58.381 58.200 0.059 0.000 0.953 414 S CB 1.930 65.174 63.200 0.074 0.000 1.107 414 S HN 0.992 nan 8.310 nan 0.000 0.503 415 S N -0.734 115.006 115.700 0.067 0.000 2.596 415 S HA 0.879 5.349 4.470 0.000 0.000 0.270 415 S C -1.116 173.524 174.600 0.067 0.000 1.155 415 S CA -0.817 57.419 58.200 0.059 0.000 0.827 415 S CB 0.879 64.086 63.200 0.012 0.000 1.130 415 S HN 1.143 nan 8.310 nan 0.000 0.467 416 V N -0.523 119.431 119.914 0.066 0.000 2.638 416 V HA 0.911 5.031 4.120 0.000 0.000 0.306 416 V C -0.173 175.955 176.094 0.058 0.000 1.052 416 V CA -0.446 61.899 62.300 0.075 0.000 0.885 416 V CB 1.057 32.957 31.823 0.129 0.000 0.999 416 V HN 1.436 nan 8.190 nan 0.000 0.424 417 N N 2.251 120.979 118.700 0.045 0.000 2.457 417 N HA 1.147 5.888 4.740 0.000 0.000 0.290 417 N C -0.284 175.251 175.510 0.041 0.000 1.232 417 N CA -0.046 53.029 53.050 0.042 0.000 0.852 417 N CB 1.920 40.416 38.487 0.016 0.000 1.313 417 N HN 1.931 nan 8.380 nan 0.000 0.522 418 K N 0.114 120.537 120.400 0.038 0.000 2.583 418 K HA 0.676 4.996 4.320 0.000 0.000 0.260 418 K C -0.915 175.696 176.600 0.019 0.000 0.931 418 K CA -0.503 55.800 56.287 0.026 0.000 0.849 418 K CB 0.656 33.172 32.500 0.026 0.000 1.347 418 K HN 0.805 nan 8.250 nan 0.000 0.425 419 T N 2.861 117.420 114.554 0.008 0.000 2.771 419 T HA 0.717 5.067 4.350 0.000 0.000 0.291 419 T C 0.355 175.053 174.700 -0.003 0.000 0.954 419 T CA -0.142 61.959 62.100 0.001 0.000 1.045 419 T CB -0.565 68.301 68.868 -0.004 0.000 0.917 419 T HN 0.788 nan 8.240 nan 0.000 0.484 420 I N -0.191 120.375 120.570 -0.007 0.000 3.264 420 I HA 0.783 4.954 4.170 0.000 0.000 0.315 420 I C -0.863 175.238 176.117 -0.028 0.000 1.154 420 I CA -1.009 60.282 61.300 -0.014 0.000 0.962 420 I CB 2.636 40.630 38.000 -0.009 0.000 1.265 420 I HN 0.306 nan 8.210 nan 0.000 0.463 421 T N 2.304 116.835 114.554 -0.037 0.000 2.812 421 T HA 0.499 4.849 4.350 0.000 0.000 0.282 421 T C -0.432 174.215 174.700 -0.088 0.000 0.990 421 T CA -0.413 61.653 62.100 -0.057 0.000 0.960 421 T CB 1.818 70.659 68.868 -0.046 0.000 0.948 421 T HN 0.414 nan 8.240 nan 0.000 0.438 422 V N 3.485 123.316 119.914 -0.140 0.000 2.498 422 V HA 0.402 4.522 4.120 0.000 0.000 0.279 422 V C 0.374 176.282 176.094 -0.309 0.000 1.048 422 V CA -0.422 61.733 62.300 -0.241 0.000 0.967 422 V CB 1.172 32.802 31.823 -0.323 0.000 0.988 422 V HN 0.885 nan 8.190 nan 0.000 0.473 423 E N 4.321 124.348 120.200 -0.289 0.000 2.218 423 E HA 0.423 4.773 4.350 0.000 0.000 0.263 423 E C -1.677 174.848 176.600 -0.125 0.000 0.879 423 E CA -0.573 55.714 56.400 -0.188 0.000 0.762 423 E CB 1.330 30.999 29.700 -0.052 0.000 1.166 423 E HN 0.662 nan 8.360 nan 0.000 0.415 424 Y N 1.917 122.268 120.300 0.086 0.000 2.453 424 Y HA 0.136 4.686 4.550 0.000 0.000 0.326 424 Y C 0.844 176.911 175.900 0.278 0.000 1.186 424 Y CA -1.190 57.045 58.100 0.225 0.000 1.200 424 Y CB 1.521 40.126 38.460 0.242 0.000 1.247 424 Y HN 0.563 nan 8.280 nan 0.000 0.482 425 Q N 1.182 121.373 119.800 0.651 0.000 2.454 425 Q HA 0.465 4.805 4.340 0.000 0.000 0.247 425 Q C -0.817 175.285 176.000 0.170 0.000 1.028 425 Q CA -0.627 55.337 55.803 0.268 0.000 0.910 425 Q CB 0.657 29.445 28.738 0.084 0.000 1.276 425 Q HN 0.579 nan 8.270 nan 0.000 0.489 426 K N 1.840 122.334 120.400 0.157 0.000 2.156 426 K HA 0.536 4.856 4.320 0.000 0.000 0.250 426 K C -2.680 174.027 176.600 0.178 0.000 0.955 426 K CA -1.844 54.526 56.287 0.138 0.000 0.855 426 K CB 0.571 33.142 32.500 0.119 0.000 1.101 426 K HN 0.761 nan 8.250 nan 0.000 0.434 427 P HA 0.154 nan 4.420 nan 0.000 0.274 427 P C -0.936 176.505 177.300 0.234 0.000 1.237 427 P CA -0.384 62.806 63.100 0.151 0.000 0.793 427 P CB 0.568 32.307 31.700 0.065 0.000 0.977 428 N N 0.533 119.426 118.700 0.322 0.000 2.430 428 N HA 0.243 4.983 4.740 0.000 0.000 0.292 428 N C -0.299 175.309 175.510 0.164 0.000 1.051 428 N CA -0.542 52.638 53.050 0.216 0.000 0.917 428 N CB 1.278 39.879 38.487 0.191 0.000 1.164 428 N HN 0.512 nan 8.380 nan 0.000 0.484 429 E N 0.948 121.225 120.200 0.128 0.000 2.416 429 E HA 0.363 4.713 4.350 0.000 0.000 0.273 429 E C -1.444 175.202 176.600 0.077 0.000 0.935 429 E CA -0.987 55.489 56.400 0.127 0.000 0.784 429 E CB 2.234 32.048 29.700 0.191 0.000 1.301 429 E HN 0.407 nan 8.360 nan 0.000 0.454 430 N N 1.316 120.049 118.700 0.054 0.000 2.701 430 N HA 0.125 4.866 4.740 0.000 0.000 0.258 430 N C -0.758 174.742 175.510 -0.016 0.000 1.262 430 N CA -0.386 52.675 53.050 0.017 0.000 0.780 430 N CB 0.302 38.803 38.487 0.023 0.000 1.380 430 N HN 0.606 nan 8.380 nan 0.000 0.548 431 R N -1.045 119.417 120.500 -0.063 0.000 4.014 431 R HA -0.209 4.131 4.340 0.000 0.000 0.367 431 R C 1.365 177.542 176.300 -0.206 0.000 0.241 431 R CA 1.779 57.800 56.100 -0.132 0.000 1.193 431 R CB -1.883 28.370 30.300 -0.078 0.000 1.065 431 R HN 0.677 nan 8.270 nan 0.000 0.531 432 T N -0.258 114.191 114.554 -0.174 0.000 2.833 432 T HA 0.098 4.448 4.350 0.000 0.000 0.269 432 T C 1.143 175.863 174.700 0.034 0.000 1.054 432 T CA 1.255 63.272 62.100 -0.139 0.000 1.135 432 T CB -0.258 68.583 68.868 -0.045 0.000 0.869 432 T HN 0.797 nan 8.240 nan 0.000 0.466 433 A N 2.566 125.409 122.820 0.038 0.000 2.498 433 A HA 0.490 4.811 4.320 0.000 0.000 0.239 433 A C 0.356 178.009 177.584 0.114 0.000 1.068 433 A CA -0.132 51.948 52.037 0.072 0.000 0.766 433 A CB -0.557 18.480 19.000 0.061 0.000 1.003 433 A HN 0.971 nan 8.150 nan 0.000 0.497 434 N N 0.230 118.997 118.700 0.111 0.000 2.846 434 N HA 0.568 5.308 4.740 0.000 0.000 0.248 434 N C -1.029 174.518 175.510 0.061 0.000 1.097 434 N CA -0.537 52.588 53.050 0.125 0.000 1.013 434 N CB 0.869 39.483 38.487 0.212 0.000 1.686 434 N HN 1.000 nan 8.380 nan 0.000 0.520 435 L N -2.179 119.074 121.223 0.049 0.000 3.064 435 L HA 0.641 4.981 4.340 0.000 0.000 0.282 435 L C -2.182 174.581 176.870 -0.178 0.000 1.045 435 L CA -0.986 53.833 54.840 -0.035 0.000 0.986 435 L CB 1.899 43.930 42.059 -0.047 0.000 1.571 435 L HN 0.895 nan 8.230 nan 0.000 0.377 436 Q N 0.368 119.887 119.800 -0.470 0.000 2.647 436 Q HA 0.691 5.031 4.340 0.000 0.000 0.283 436 Q C -1.644 173.777 176.000 -0.964 0.000 0.943 436 Q CA -0.468 54.540 55.803 -1.326 0.000 0.813 436 Q CB 1.950 30.125 28.738 -0.938 0.000 1.477 436 Q HN 1.026 nan 8.270 nan 0.000 0.393 437 S N 0.688 115.732 115.700 -1.094 0.000 2.570 437 S HA 0.889 5.359 4.470 0.000 0.000 0.270 437 S C -1.190 173.151 174.600 -0.432 0.000 1.149 437 S CA -0.731 57.137 58.200 -0.554 0.000 0.837 437 S CB 2.240 65.245 63.200 -0.325 0.000 1.124 437 S HN 0.804 nan 8.310 nan 0.000 0.465 438 M N 1.427 120.811 119.600 -0.361 0.000 2.413 438 M HA 0.553 5.033 4.480 0.000 0.000 0.287 438 M C -2.305 173.923 176.300 -0.119 0.000 1.186 438 M CA -0.500 54.647 55.300 -0.255 0.000 0.927 438 M CB 1.649 34.084 32.600 -0.275 0.000 1.715 438 M HN 0.779 nan 8.290 nan 0.000 0.478 439 F N 3.344 123.259 119.950 -0.058 0.000 2.462 439 F HA 0.206 4.733 4.527 0.001 0.000 0.360 439 F C 1.284 177.048 175.800 -0.060 0.000 1.134 439 F CA 0.041 58.016 58.000 -0.043 0.000 1.148 439 F CB 0.896 39.883 39.000 -0.023 0.000 1.147 439 F HN 0.815 nan 8.300 nan 0.000 0.550 440 T N -0.304 114.337 114.554 0.145 0.000 3.031 440 T HA 0.054 4.404 4.350 0.000 0.000 0.254 440 T C 0.343 175.034 174.700 -0.014 0.000 1.060 440 T CA 0.147 62.254 62.100 0.011 0.000 1.135 440 T CB -0.011 68.823 68.868 -0.057 0.000 0.896 440 T HN 0.457 nan 8.240 nan 0.000 0.472 441 N N -0.582 118.118 118.700 -0.001 0.000 2.484 441 N HA 0.556 5.296 4.740 0.000 0.000 0.269 441 N C -2.146 173.307 175.510 -0.095 0.000 1.237 441 N CA -0.942 52.079 53.050 -0.047 0.000 0.838 441 N CB 2.179 40.645 38.487 -0.036 0.000 1.593 441 N HN 0.319 nan 8.380 nan 0.000 0.485 442 I N 0.937 121.426 120.570 -0.135 0.000 2.582 442 I HA 0.427 4.597 4.170 0.000 0.000 0.292 442 I C -1.591 174.442 176.117 -0.139 0.000 1.066 442 I CA -0.609 60.584 61.300 -0.178 0.000 1.053 442 I CB 1.795 39.587 38.000 -0.346 0.000 1.241 442 I HN 0.545 nan 8.210 nan 0.000 0.421 443 D N 5.262 125.607 120.400 -0.090 0.000 2.461 443 D HA 0.174 4.814 4.640 0.000 0.000 0.240 443 D C 0.912 177.137 176.300 -0.124 0.000 1.094 443 D CA -0.201 53.731 54.000 -0.113 0.000 0.868 443 D CB 1.586 42.317 40.800 -0.114 0.000 1.062 443 D HN 0.711 nan 8.370 nan 0.000 0.530 444 T N 0.059 114.544 114.554 -0.115 0.000 3.085 444 T HA -0.017 4.334 4.350 0.000 0.000 0.263 444 T C 1.772 176.323 174.700 -0.248 0.000 1.127 444 T CA 1.187 63.265 62.100 -0.036 0.000 1.103 444 T CB 0.212 69.100 68.868 0.034 0.000 0.921 444 T HN 0.323 nan 8.240 nan 0.000 0.510 445 K N 2.577 122.809 120.400 -0.281 0.000 2.029 445 K HA 0.163 4.483 4.320 0.000 0.000 0.205 445 K C 1.974 178.281 176.600 -0.488 0.000 1.042 445 K CA 0.996 57.094 56.287 -0.315 0.000 0.949 445 K CB -0.945 31.452 32.500 -0.171 0.000 0.740 445 K HN 0.489 nan 8.250 nan 0.000 0.442 446 N N 0.524 119.010 118.700 -0.357 0.000 2.322 446 N HA -0.013 4.727 4.740 0.000 0.000 0.194 446 N C -0.968 174.368 175.510 -0.290 0.000 1.126 446 N CA 0.070 52.964 53.050 -0.260 0.000 0.845 446 N CB 0.210 38.614 38.487 -0.139 0.000 0.976 446 N HN 0.555 nan 8.380 nan 0.000 0.475 447 H N 0.314 119.198 119.070 -0.310 0.000 2.680 447 H HA -0.121 4.435 4.556 0.000 0.000 0.328 447 H C -0.092 174.770 175.328 -0.776 0.000 1.139 447 H CA 1.102 56.665 56.048 -0.809 0.000 1.124 447 H CB -2.118 27.220 29.762 -0.707 0.000 1.584 447 H HN 0.309 nan 8.280 nan 0.000 0.410 448 T N -2.460 111.888 114.554 -0.344 0.000 2.916 448 T HA 0.682 5.033 4.350 0.000 0.000 0.305 448 T C 0.237 174.960 174.700 0.038 0.000 1.119 448 T CA -0.401 61.639 62.100 -0.100 0.000 1.008 448 T CB 2.934 71.760 68.868 -0.071 0.000 1.129 448 T HN 0.447 nan 8.240 nan 0.000 0.480 449 V N -0.794 119.171 119.914 0.086 0.000 2.914 449 V HA 0.844 4.964 4.120 0.000 0.000 0.314 449 V C -0.559 175.584 176.094 0.081 0.000 1.084 449 V CA -1.052 61.254 62.300 0.010 0.000 0.963 449 V CB 1.780 33.503 31.823 -0.166 0.000 1.025 449 V HN 1.233 nan 8.190 nan 0.000 0.432 450 E N 2.397 122.651 120.200 0.089 0.000 2.171 450 E HA 0.492 4.842 4.350 0.000 0.000 0.271 450 E C -0.976 175.777 176.600 0.256 0.000 0.916 450 E CA -0.665 55.818 56.400 0.138 0.000 0.774 450 E CB 1.993 31.738 29.700 0.076 0.000 1.128 450 E HN 0.879 nan 8.360 nan 0.000 0.403 451 Q N 3.339 123.265 119.800 0.210 0.000 2.341 451 Q HA 0.289 4.630 4.340 0.000 0.000 0.268 451 Q C -1.372 174.657 176.000 0.048 0.000 1.013 451 Q CA -0.633 55.256 55.803 0.143 0.000 0.798 451 Q CB 1.623 30.406 28.738 0.075 0.000 1.253 451 Q HN 0.501 nan 8.270 nan 0.000 0.457 452 T N 5.263 119.811 114.554 -0.009 0.000 2.749 452 T HA 0.463 4.813 4.350 0.000 0.000 0.295 452 T C -0.053 174.573 174.700 -0.122 0.000 0.936 452 T CA -0.107 61.973 62.100 -0.034 0.000 1.060 452 T CB 0.184 68.990 68.868 -0.103 0.000 0.904 452 T HN 0.486 nan 8.240 nan 0.000 0.500 453 I N 2.669 123.227 120.570 -0.020 0.000 2.569 453 I HA 0.374 4.544 4.170 0.000 0.000 0.296 453 I C -1.125 175.091 176.117 0.165 0.000 1.028 453 I CA -1.196 60.078 61.300 -0.043 0.000 1.082 453 I CB 2.064 40.055 38.000 -0.016 0.000 1.264 453 I HN 0.469 nan 8.210 nan 0.000 0.429 454 Y N 5.568 125.770 120.300 -0.163 0.000 2.464 454 Y HA 0.436 4.986 4.550 0.000 0.000 0.326 454 Y C -0.048 175.775 175.900 -0.129 0.000 0.969 454 Y CA -1.241 56.776 58.100 -0.138 0.000 1.270 454 Y CB 0.907 39.262 38.460 -0.174 0.000 1.103 454 Y HN 0.176 nan 8.280 nan 0.000 0.491 455 I N 2.511 123.099 120.570 0.030 0.000 2.488 455 I HA 0.121 4.292 4.170 0.000 0.000 0.299 455 I C 1.154 177.261 176.117 -0.017 0.000 0.984 455 I CA -0.591 60.670 61.300 -0.065 0.000 1.250 455 I CB 0.908 38.753 38.000 -0.257 0.000 1.389 455 I HN 0.720 nan 8.210 nan 0.000 0.488 456 N N 4.925 123.614 118.700 -0.019 0.000 2.702 456 N HA -0.133 4.607 4.740 0.000 0.000 0.255 456 N C -1.610 173.874 175.510 -0.043 0.000 0.983 456 N CA -0.135 52.921 53.050 0.010 0.000 0.768 456 N CB 0.067 38.593 38.487 0.066 0.000 0.918 456 N HN 0.502 nan 8.380 nan 0.000 0.540 457 P HA -0.146 nan 4.420 nan 0.000 0.221 457 P C 1.240 178.449 177.300 -0.152 0.000 1.150 457 P CA 0.878 63.909 63.100 -0.114 0.000 0.800 457 P CB 0.099 31.766 31.700 -0.055 0.000 0.787 458 L N -0.709 120.384 121.223 -0.218 0.000 2.650 458 L HA 0.110 4.450 4.340 0.000 0.000 0.235 458 L C 0.743 177.314 176.870 -0.498 0.000 1.149 458 L CA 0.125 54.692 54.840 -0.455 0.000 0.887 458 L CB -0.901 40.666 42.059 -0.820 0.000 1.021 458 L HN -0.095 nan 8.230 nan 0.000 0.441 459 R N -1.159 119.199 120.500 -0.238 0.000 3.301 459 R HA -0.237 4.103 4.340 0.000 0.000 0.249 459 R C -0.853 175.417 176.300 -0.050 0.000 0.964 459 R CA 0.387 56.417 56.100 -0.116 0.000 0.653 459 R CB -2.131 28.110 30.300 -0.099 0.000 1.043 459 R HN 0.181 nan 8.270 nan 0.000 0.454 460 Y N -0.417 119.897 120.300 0.023 0.000 2.374 460 Y HA 0.234 4.784 4.550 0.000 0.000 0.322 460 Y C 1.170 177.090 175.900 0.034 0.000 1.275 460 Y CA -1.368 56.747 58.100 0.026 0.000 1.307 460 Y CB 1.239 39.714 38.460 0.024 0.000 1.282 460 Y HN 0.046 nan 8.280 nan 0.000 0.509 461 S N 1.586 117.410 115.700 0.207 0.000 2.701 461 S HA 0.531 5.002 4.470 0.000 0.000 0.317 461 S C -0.368 174.298 174.600 0.110 0.000 1.149 461 S CA -0.782 57.495 58.200 0.129 0.000 1.052 461 S CB -1.097 62.158 63.200 0.091 0.000 1.257 461 S HN 0.661 nan 8.310 nan 0.000 0.532 462 A N 4.752 127.642 122.820 0.116 0.000 2.343 462 A HA 0.633 4.953 4.320 0.000 0.000 0.305 462 A C 0.564 178.193 177.584 0.074 0.000 1.308 462 A CA -0.545 51.545 52.037 0.088 0.000 0.949 462 A CB -0.247 18.799 19.000 0.076 0.000 1.148 462 A HN 0.958 nan 8.150 nan 0.000 0.545 463 K N 1.627 122.065 120.400 0.064 0.000 2.098 463 K HA 0.586 4.906 4.320 0.000 0.000 0.258 463 K C 0.443 177.076 176.600 0.056 0.000 0.973 463 K CA -0.054 56.269 56.287 0.060 0.000 0.898 463 K CB -0.102 32.431 32.500 0.056 0.000 1.057 463 K HN 0.855 nan 8.250 nan 0.000 0.447 464 E N 0.329 120.559 120.200 0.050 0.000 2.604 464 E HA -0.161 4.189 4.350 0.000 0.000 0.255 464 E C -0.410 176.214 176.600 0.040 0.000 1.164 464 E CA 0.951 57.374 56.400 0.039 0.000 0.737 464 E CB -1.682 28.040 29.700 0.036 0.000 1.317 464 E HN 0.729 nan 8.360 nan 0.000 0.417 465 T N 1.277 115.865 114.554 0.057 0.000 2.940 465 T HA 0.129 4.479 4.350 0.000 0.000 0.309 465 T C 0.216 174.980 174.700 0.105 0.000 1.056 465 T CA -0.006 62.132 62.100 0.064 0.000 1.137 465 T CB 0.621 69.519 68.868 0.051 0.000 0.976 465 T HN 0.221 nan 8.240 nan 0.000 0.547 466 N N 1.972 120.723 118.700 0.084 0.000 2.455 466 N HA 0.262 5.003 4.740 0.000 0.000 0.285 466 N C -1.738 173.827 175.510 0.092 0.000 1.080 466 N CA -0.415 52.707 53.050 0.120 0.000 0.932 466 N CB 1.841 40.350 38.487 0.037 0.000 1.610 466 N HN 0.276 nan 8.380 nan 0.000 0.493 467 V N 3.268 123.283 119.914 0.170 0.000 2.483 467 V HA 0.497 4.617 4.120 0.000 0.000 0.295 467 V C 0.206 176.354 176.094 0.090 0.000 1.035 467 V CA -0.930 61.428 62.300 0.097 0.000 0.896 467 V CB 1.570 33.463 31.823 0.116 0.000 0.986 467 V HN 0.707 nan 8.190 nan 0.000 0.447 468 N N 4.580 123.311 118.700 0.052 0.000 2.399 468 N HA 0.466 5.206 4.740 0.000 0.000 0.280 468 N C -1.431 174.102 175.510 0.039 0.000 1.008 468 N CA -0.437 52.637 53.050 0.040 0.000 0.894 468 N CB 1.743 40.245 38.487 0.025 0.000 1.273 468 N HN 0.632 nan 8.380 nan 0.000 0.486 469 I N 2.020 122.615 120.570 0.041 0.000 2.354 469 I HA 0.143 4.313 4.170 0.000 0.000 0.286 469 I C 0.166 176.306 176.117 0.039 0.000 1.007 469 I CA -0.583 60.741 61.300 0.039 0.000 1.167 469 I CB 1.556 39.584 38.000 0.046 0.000 1.320 469 I HN 0.380 nan 8.210 nan 0.000 0.458 470 S N 3.844 119.566 115.700 0.037 0.000 2.478 470 S HA 0.480 4.951 4.470 0.000 0.000 0.312 470 S C 0.959 175.590 174.600 0.051 0.000 1.094 470 S CA -0.478 57.746 58.200 0.040 0.000 1.081 470 S CB 1.560 64.780 63.200 0.032 0.000 1.007 470 S HN 0.813 nan 8.310 nan 0.000 0.475 471 G N 3.184 112.019 108.800 0.058 0.000 2.744 471 G HA2 0.016 3.976 3.960 0.000 0.000 0.211 471 G HA3 0.016 3.976 3.960 0.000 0.000 0.211 471 G C 0.302 175.241 174.900 0.065 0.000 1.143 471 G CA -0.272 44.873 45.100 0.076 0.000 0.788 471 G HN 0.780 nan 8.290 nan 0.000 0.534 472 N N 1.247 119.976 118.700 0.048 0.000 2.605 472 N HA 0.351 5.091 4.740 0.000 0.000 0.258 472 N C 0.495 176.026 175.510 0.036 0.000 1.156 472 N CA -0.552 52.522 53.050 0.039 0.000 1.008 472 N CB 0.879 39.384 38.487 0.030 0.000 1.354 472 N HN 0.191 nan 8.380 nan 0.000 0.509 473 G N -0.191 108.633 108.800 0.041 0.000 2.451 473 G HA2 0.282 4.242 3.960 0.000 0.000 0.303 473 G HA3 0.282 4.242 3.960 0.000 0.000 0.303 473 G C 0.738 175.654 174.900 0.026 0.000 1.166 473 G CA -0.282 44.839 45.100 0.035 0.000 0.884 473 G HN 0.467 nan 8.290 nan 0.000 0.514 474 D N -0.980 119.432 120.400 0.020 0.000 2.234 474 D HA 0.273 4.914 4.640 0.000 0.000 0.205 474 D C 1.692 178.001 176.300 0.014 0.000 0.962 474 D CA 1.919 55.928 54.000 0.013 0.000 0.855 474 D CB -0.145 40.660 40.800 0.008 0.000 0.951 474 D HN 0.777 nan 8.370 nan 0.000 0.500 475 E N -1.497 118.714 120.200 0.019 0.000 2.676 475 E HA 0.549 4.899 4.350 0.000 0.000 0.225 475 E C 0.881 177.494 176.600 0.021 0.000 0.944 475 E CA 0.596 57.006 56.400 0.017 0.000 1.156 475 E CB 0.698 30.408 29.700 0.017 0.000 1.117 475 E HN 0.955 nan 8.360 nan 0.000 0.523 476 G N -0.537 108.282 108.800 0.031 0.000 2.570 476 G HA2 0.668 4.629 3.960 0.000 0.000 0.310 476 G HA3 0.668 4.629 3.960 0.000 0.000 0.310 476 G C -0.458 174.473 174.900 0.051 0.000 1.266 476 G CA 0.435 45.557 45.100 0.036 0.000 0.825 476 G HN 1.255 nan 8.290 nan 0.000 0.483 477 S N -2.076 113.664 115.700 0.067 0.000 2.645 477 S HA 0.830 5.301 4.470 0.000 0.000 0.268 477 S C -0.440 174.234 174.600 0.123 0.000 1.110 477 S CA 0.596 58.848 58.200 0.087 0.000 0.823 477 S CB 1.352 64.591 63.200 0.064 0.000 1.091 477 S HN 2.244 nan 8.310 nan 0.000 0.466 478 T N -1.219 113.418 114.554 0.138 0.000 2.618 478 T HA 0.781 5.131 4.350 0.000 0.000 0.286 478 T C -1.116 173.664 174.700 0.135 0.000 1.027 478 T CA -0.964 61.243 62.100 0.178 0.000 1.063 478 T CB 0.801 69.794 68.868 0.209 0.000 1.440 478 T HN 0.870 nan 8.240 nan 0.000 0.505 479 I N 1.439 122.086 120.570 0.129 0.000 2.448 479 I HA 0.369 4.540 4.170 0.000 0.000 0.281 479 I C -0.965 175.194 176.117 0.069 0.000 1.027 479 I CA -0.976 60.375 61.300 0.085 0.000 1.111 479 I CB 1.698 39.740 38.000 0.070 0.000 1.236 479 I HN 0.470 nan 8.210 nan 0.000 0.452 480 I N 6.083 126.687 120.570 0.057 0.000 2.313 480 I HA 0.263 4.434 4.170 0.000 0.000 0.286 480 I C -0.229 175.906 176.117 0.030 0.000 1.091 480 I CA -0.105 61.222 61.300 0.045 0.000 1.216 480 I CB -0.230 37.797 38.000 0.044 0.000 1.434 480 I HN 0.578 nan 8.210 nan 0.000 0.487 481 D N 2.418 122.833 120.400 0.024 0.000 2.714 481 D HA 0.252 4.892 4.640 0.000 0.000 0.278 481 D C 0.719 177.024 176.300 0.009 0.000 1.102 481 D CA -0.162 53.847 54.000 0.014 0.000 1.108 481 D CB 0.427 41.235 40.800 0.013 0.000 1.444 481 D HN 0.203 nan 8.370 nan 0.000 0.568 482 D N -1.512 118.890 120.400 0.003 0.000 2.411 482 D HA 0.023 4.663 4.640 0.000 0.000 0.226 482 D C 1.601 177.899 176.300 -0.002 0.000 0.988 482 D CA 1.869 55.867 54.000 -0.002 0.000 0.938 482 D CB -0.744 40.053 40.800 -0.005 0.000 0.883 482 D HN 0.580 nan 8.370 nan 0.000 0.525 483 S N -0.926 114.775 115.700 0.002 0.000 2.502 483 S HA 0.281 4.752 4.470 0.000 0.000 0.215 483 S C 1.500 176.102 174.600 0.005 0.000 1.009 483 S CA 0.420 58.621 58.200 0.001 0.000 0.908 483 S CB -0.003 63.198 63.200 0.001 0.000 0.801 483 S HN 0.298 nan 8.310 nan 0.000 0.505 484 T N 3.426 117.986 114.554 0.011 0.000 2.758 484 T HA 0.252 4.602 4.350 0.000 0.000 0.281 484 T C 0.129 174.835 174.700 0.011 0.000 0.963 484 T CA 0.341 62.453 62.100 0.019 0.000 1.201 484 T CB -0.400 68.484 68.868 0.026 0.000 0.906 484 T HN 0.325 nan 8.240 nan 0.000 0.528 485 I N 5.258 125.835 120.570 0.012 0.000 2.416 485 I HA 0.337 4.507 4.170 0.000 0.000 0.288 485 I C 0.305 176.427 176.117 0.007 0.000 1.051 485 I CA -0.115 61.187 61.300 0.003 0.000 1.375 485 I CB 0.501 38.503 38.000 0.003 0.000 1.407 485 I HN 0.445 nan 8.210 nan 0.000 0.516 486 I N 6.057 126.622 120.570 -0.009 0.000 2.499 486 I HA 0.455 4.625 4.170 0.000 0.000 0.288 486 I C -0.001 176.089 176.117 -0.045 0.000 1.048 486 I CA -0.579 60.716 61.300 -0.009 0.000 1.062 486 I CB 1.747 39.742 38.000 -0.009 0.000 1.238 486 I HN 0.594 nan 8.210 nan 0.000 0.426 487 K N 4.745 125.118 120.400 -0.046 0.000 2.375 487 K HA 0.896 5.216 4.320 0.000 0.000 0.249 487 K C -1.389 175.125 176.600 -0.144 0.000 0.942 487 K CA -0.569 55.629 56.287 -0.148 0.000 0.806 487 K CB 2.464 34.877 32.500 -0.144 0.000 1.227 487 K HN 0.355 nan 8.250 nan 0.000 0.430 488 V N 2.878 122.592 119.914 -0.334 0.000 2.569 488 V HA 0.573 4.693 4.120 0.000 0.000 0.301 488 V C -1.629 174.308 176.094 -0.263 0.000 1.044 488 V CA -1.015 61.213 62.300 -0.121 0.000 0.874 488 V CB 1.118 32.948 31.823 0.013 0.000 1.002 488 V HN 0.832 nan 8.190 nan 0.000 0.424 489 Y N 2.131 122.510 120.300 0.133 0.000 2.446 489 Y HA 0.770 5.320 4.550 0.000 0.000 0.338 489 Y C 0.455 176.444 175.900 0.148 0.000 1.055 489 Y CA -1.058 57.123 58.100 0.134 0.000 1.101 489 Y CB 1.343 39.865 38.460 0.104 0.000 1.221 489 Y HN 0.583 nan 8.280 nan 0.000 0.460 490 K N 1.210 121.733 120.400 0.205 0.000 2.185 490 K HA 0.721 5.041 4.320 0.000 0.000 0.269 490 K C -1.025 175.526 176.600 -0.080 0.000 0.987 490 K CA -0.795 55.398 56.287 -0.157 0.000 0.865 490 K CB 0.989 33.399 32.500 -0.150 0.000 1.090 490 K HN 0.594 nan 8.250 nan 0.000 0.450 491 V N 2.980 122.760 119.914 -0.223 0.000 2.368 491 V HA 0.397 4.518 4.120 0.000 0.000 0.266 491 V C 1.296 177.347 176.094 -0.072 0.000 1.045 491 V CA -0.767 61.502 62.300 -0.052 0.000 0.899 491 V CB 0.797 32.556 31.823 -0.106 0.000 1.006 491 V HN 1.039 nan 8.190 nan 0.000 0.470 492 G N 3.406 112.203 108.800 -0.005 0.000 2.484 492 G HA2 0.061 4.022 3.960 0.000 0.000 0.235 492 G HA3 0.061 4.022 3.960 0.000 0.000 0.235 492 G C 0.494 175.371 174.900 -0.038 0.000 1.282 492 G CA -0.219 44.865 45.100 -0.028 0.000 0.857 492 G HN 0.824 nan 8.290 nan 0.000 0.571 493 D N 0.939 121.317 120.400 -0.037 0.000 2.158 493 D HA -0.156 4.484 4.640 0.000 0.000 0.197 493 D C 2.526 178.807 176.300 -0.030 0.000 0.995 493 D CA 1.866 55.847 54.000 -0.033 0.000 0.846 493 D CB -0.235 40.552 40.800 -0.023 0.000 0.941 493 D HN 0.575 nan 8.370 nan 0.000 0.456 494 N N 0.170 118.853 118.700 -0.030 0.000 2.521 494 N HA -0.038 4.702 4.740 0.000 0.000 0.188 494 N C 0.531 176.018 175.510 -0.037 0.000 1.146 494 N CA 0.437 53.468 53.050 -0.032 0.000 0.893 494 N CB -0.399 38.068 38.487 -0.033 0.000 0.975 494 N HN 0.292 nan 8.380 nan 0.000 0.451 495 Q N -0.015 119.765 119.800 -0.033 0.000 2.306 495 Q HA 0.448 4.789 4.340 0.000 0.000 0.265 495 Q C -1.258 174.738 176.000 -0.007 0.000 1.022 495 Q CA -0.955 54.833 55.803 -0.024 0.000 0.853 495 Q CB 1.523 30.250 28.738 -0.017 0.000 1.327 495 Q HN 0.355 nan 8.270 nan 0.000 0.449 496 N N 1.982 120.685 118.700 0.005 0.000 2.354 496 N HA 0.361 5.101 4.740 0.000 0.000 0.287 496 N C -1.100 174.418 175.510 0.012 0.000 1.016 496 N CA -0.462 52.585 53.050 -0.005 0.000 0.871 496 N CB 1.749 40.236 38.487 0.000 0.000 1.299 496 N HN 0.408 nan 8.380 nan 0.000 0.482 497 L N 3.316 124.497 121.223 -0.071 0.000 2.360 497 L HA 0.238 4.578 4.340 0.000 0.000 0.276 497 L C -1.545 175.358 176.870 0.054 0.000 1.121 497 L CA -1.392 53.369 54.840 -0.132 0.000 0.845 497 L CB 0.100 41.779 42.059 -0.633 0.000 1.143 497 L HN 0.252 nan 8.230 nan 0.000 0.452 498 P HA -0.046 nan 4.420 nan 0.000 0.262 498 P C -0.224 177.193 177.300 0.195 0.000 1.199 498 P CA -0.162 63.035 63.100 0.161 0.000 0.763 498 P CB 0.765 32.555 31.700 0.151 0.000 0.790 499 D N 2.253 122.770 120.400 0.194 0.000 2.239 499 D HA -0.162 4.478 4.640 0.000 0.000 0.202 499 D C 1.864 178.156 176.300 -0.014 0.000 0.993 499 D CA 1.863 55.993 54.000 0.216 0.000 0.874 499 D CB -0.331 40.686 40.800 0.362 0.000 0.922 499 D HN 0.505 nan 8.370 nan 0.000 0.464 500 S N -0.106 115.447 115.700 -0.245 0.000 2.469 500 S HA -0.222 4.248 4.470 0.000 0.000 0.238 500 S C 1.352 175.720 174.600 -0.388 0.000 0.998 500 S CA 1.678 59.347 58.200 -0.885 0.000 0.957 500 S CB -1.136 61.845 63.200 -0.365 0.000 0.764 500 S HN 0.518 nan 8.310 nan 0.000 0.514 501 N N 0.039 118.582 118.700 -0.261 0.000 2.776 501 N HA -0.234 4.507 4.740 0.000 0.000 0.250 501 N C 0.112 175.427 175.510 -0.326 0.000 1.112 501 N CA 1.340 54.085 53.050 -0.510 0.000 0.733 501 N CB -2.323 35.739 38.487 -0.708 0.000 1.097 501 N HN 0.906 nan 8.380 nan 0.000 0.558 502 R N 0.349 120.772 120.500 -0.129 0.000 2.500 502 R HA 0.596 4.936 4.340 0.000 0.000 0.299 502 R C -0.888 175.360 176.300 -0.088 0.000 1.038 502 R CA -0.615 55.400 56.100 -0.142 0.000 0.903 502 R CB 0.467 30.682 30.300 -0.141 0.000 1.177 502 R HN 0.301 nan 8.270 nan 0.000 0.455 503 I N 4.735 125.165 120.570 -0.233 0.000 2.472 503 I HA 0.118 4.288 4.170 0.000 0.000 0.290 503 I C 0.235 176.120 176.117 -0.386 0.000 1.016 503 I CA -0.085 61.036 61.300 -0.298 0.000 1.348 503 I CB 0.802 38.366 38.000 -0.727 0.000 1.417 503 I HN 0.789 nan 8.210 nan 0.000 0.521 504 Y N 1.536 121.702 120.300 -0.223 0.000 2.527 504 Y HA 0.175 4.726 4.550 0.000 0.000 0.247 504 Y C 0.342 176.166 175.900 -0.126 0.000 1.138 504 Y CA -0.351 57.659 58.100 -0.150 0.000 1.228 504 Y CB 0.729 39.149 38.460 -0.067 0.000 1.252 504 Y HN 0.537 nan 8.280 nan 0.000 0.531 505 D N -1.311 119.074 120.400 -0.025 0.000 2.714 505 D HA 0.146 4.787 4.640 0.000 0.000 0.264 505 D C 0.082 176.410 176.300 0.046 0.000 1.231 505 D CA -0.237 53.775 54.000 0.020 0.000 0.802 505 D CB -0.168 40.654 40.800 0.036 0.000 1.319 505 D HN -0.010 nan 8.370 nan 0.000 0.528 506 Y N 0.753 121.095 120.300 0.071 0.000 2.446 506 Y HA -0.203 4.348 4.550 0.000 0.000 0.287 506 Y C 2.636 178.619 175.900 0.138 0.000 1.159 506 Y CA 1.492 59.608 58.100 0.027 0.000 1.297 506 Y CB -0.349 37.978 38.460 -0.222 0.000 0.974 506 Y HN 0.420 nan 8.280 nan 0.000 0.557 507 S N -0.110 115.728 115.700 0.230 0.000 2.442 507 S HA -0.205 4.265 4.470 0.000 0.000 0.236 507 S C 1.918 176.568 174.600 0.084 0.000 1.007 507 S CA 1.213 59.509 58.200 0.160 0.000 0.965 507 S CB -0.549 62.710 63.200 0.100 0.000 0.773 507 S HN 0.559 nan 8.310 nan 0.000 0.504 508 E N -0.015 120.183 120.200 -0.003 0.000 2.427 508 E HA 0.191 4.542 4.350 0.000 0.000 0.196 508 E C 0.129 176.511 176.600 -0.364 0.000 1.028 508 E CA 0.287 56.545 56.400 -0.237 0.000 0.864 508 E CB -0.592 28.856 29.700 -0.420 0.000 0.813 508 E HN 0.893 nan 8.360 nan 0.000 0.514 509 Y N -0.235 120.115 120.300 0.083 0.000 2.409 509 Y HA 0.359 4.909 4.550 0.000 0.000 0.339 509 Y C 0.363 176.395 175.900 0.219 0.000 1.033 509 Y CA -1.332 56.845 58.100 0.129 0.000 1.094 509 Y CB 1.745 40.282 38.460 0.127 0.000 1.210 509 Y HN 0.146 nan 8.280 nan 0.000 0.456 510 E N 2.956 123.340 120.200 0.307 0.000 2.238 510 E HA -0.071 4.279 4.350 0.000 0.000 0.264 510 E C -0.875 175.862 176.600 0.229 0.000 1.136 510 E CA -0.424 56.103 56.400 0.212 0.000 0.929 510 E CB 0.260 30.034 29.700 0.124 0.000 1.010 510 E HN 0.510 nan 8.360 nan 0.000 0.440 511 D N 4.453 124.955 120.400 0.171 0.000 2.339 511 D HA -0.041 4.600 4.640 0.000 0.000 0.256 511 D C 0.143 176.392 176.300 -0.085 0.000 1.214 511 D CA -0.143 53.815 54.000 -0.069 0.000 0.877 511 D CB 1.689 42.406 40.800 -0.139 0.000 1.111 511 D HN 0.345 nan 8.370 nan 0.000 0.478 512 V N 3.374 123.221 119.914 -0.112 0.000 3.427 512 V HA 0.134 4.254 4.120 0.000 0.000 0.305 512 V C 0.260 176.283 176.094 -0.118 0.000 1.412 512 V CA -0.059 62.210 62.300 -0.052 0.000 1.086 512 V CB -0.351 31.510 31.823 0.064 0.000 0.964 512 V HN 0.559 nan 8.190 nan 0.000 0.439 513 T N 3.321 117.750 114.554 -0.208 0.000 2.718 513 T HA 0.097 4.447 4.350 0.000 0.000 0.265 513 T C 0.456 175.069 174.700 -0.145 0.000 1.014 513 T CA 1.639 63.616 62.100 -0.205 0.000 1.172 513 T CB -0.736 67.986 68.868 -0.243 0.000 1.007 513 T HN 0.964 nan 8.240 nan 0.000 0.500 514 N N 0.779 119.392 118.700 -0.145 0.000 2.710 514 N HA 0.528 5.269 4.740 0.000 0.000 0.244 514 N C 0.777 176.217 175.510 -0.117 0.000 1.321 514 N CA 0.120 53.098 53.050 -0.119 0.000 0.758 514 N CB -0.193 38.225 38.487 -0.115 0.000 1.284 514 N HN 0.690 nan 8.380 nan 0.000 0.530 515 D N -0.637 119.704 120.400 -0.097 0.000 2.315 515 D HA -0.296 4.345 4.640 0.000 0.000 0.198 515 D C 1.660 177.911 176.300 -0.081 0.000 1.010 515 D CA 3.196 57.146 54.000 -0.083 0.000 0.911 515 D CB -1.286 39.476 40.800 -0.063 0.000 0.897 515 D HN 0.936 nan 8.370 nan 0.000 0.455 516 D N -1.887 118.465 120.400 -0.081 0.000 2.103 516 D HA 0.030 4.671 4.640 0.000 0.000 0.190 516 D C 2.146 178.392 176.300 -0.090 0.000 0.997 516 D CA 2.774 56.730 54.000 -0.075 0.000 0.833 516 D CB -1.335 39.423 40.800 -0.069 0.000 0.961 516 D HN 1.327 nan 8.370 nan 0.000 0.447 517 Y N -0.504 119.723 120.300 -0.122 0.000 2.506 517 Y HA 0.576 5.126 4.550 0.000 0.000 0.335 517 Y C 1.270 177.078 175.900 -0.153 0.000 1.218 517 Y CA 0.459 58.469 58.100 -0.149 0.000 1.260 517 Y CB -1.077 37.257 38.460 -0.211 0.000 1.085 517 Y HN 0.745 nan 8.280 nan 0.000 0.495 518 A N 0.271 123.023 122.820 -0.114 0.000 2.330 518 A HA 0.789 5.109 4.320 0.000 0.000 0.313 518 A C -0.317 177.232 177.584 -0.059 0.000 1.124 518 A CA 0.044 52.027 52.037 -0.090 0.000 0.774 518 A CB 0.674 19.623 19.000 -0.084 0.000 1.198 518 A HN 1.580 nan 8.150 nan 0.000 0.465 519 Q N 0.448 120.221 119.800 -0.045 0.000 2.289 519 Q HA 0.754 5.094 4.340 0.000 0.000 0.270 519 Q C -0.493 175.495 176.000 -0.020 0.000 1.038 519 Q CA -0.244 55.539 55.803 -0.032 0.000 0.812 519 Q CB 0.728 29.445 28.738 -0.034 0.000 1.300 519 Q HN 2.583 nan 8.270 nan 0.000 0.427 520 L N 0.947 122.161 121.223 -0.015 0.000 2.467 520 L HA 0.909 5.249 4.340 0.000 0.000 0.270 520 L C 1.067 177.934 176.870 -0.006 0.000 1.205 520 L CA 0.322 55.158 54.840 -0.006 0.000 0.828 520 L CB 0.348 42.405 42.059 -0.004 0.000 1.101 520 L HN 1.358 nan 8.230 nan 0.000 0.479 521 G N 0.014 108.813 108.800 -0.001 0.000 2.641 521 G HA2 0.419 4.379 3.960 0.000 0.000 0.239 521 G HA3 0.419 4.379 3.960 0.000 0.000 0.239 521 G C 0.730 175.630 174.900 -0.001 0.000 1.402 521 G CA 0.393 45.492 45.100 -0.002 0.000 1.046 521 G HN 1.197 nan 8.290 nan 0.000 0.565 522 N N -1.294 117.406 118.700 0.000 0.000 2.184 522 N HA 0.052 4.793 4.740 0.000 0.000 0.206 522 N C 0.105 175.618 175.510 0.006 0.000 1.151 522 N CA -0.151 52.900 53.050 0.002 0.000 0.878 522 N CB 0.484 38.970 38.487 -0.001 0.000 1.014 522 N HN 0.303 nan 8.380 nan 0.000 0.512 523 N N 1.414 120.119 118.700 0.008 0.000 2.757 523 N HA 0.131 4.871 4.740 0.000 0.000 0.296 523 N C -0.752 174.768 175.510 0.017 0.000 1.874 523 N CA -0.306 52.751 53.050 0.012 0.000 0.885 523 N CB -0.856 37.638 38.487 0.012 0.000 1.242 523 N HN 0.229 nan 8.380 nan 0.000 0.488 524 N N 1.300 120.011 118.700 0.018 0.000 2.716 524 N HA -0.250 4.490 4.740 0.000 0.000 0.250 524 N C -1.277 174.251 175.510 0.029 0.000 1.033 524 N CA 1.211 54.276 53.050 0.024 0.000 0.727 524 N CB -0.602 37.903 38.487 0.029 0.000 0.950 524 N HN 0.676 nan 8.380 nan 0.000 0.541 525 D N -1.460 118.954 120.400 0.023 0.000 2.837 525 D HA 0.715 5.355 4.640 0.000 0.000 0.294 525 D C -0.386 175.926 176.300 0.019 0.000 1.158 525 D CA -0.570 53.445 54.000 0.025 0.000 1.073 525 D CB 1.637 42.450 40.800 0.022 0.000 1.419 525 D HN -0.018 nan 8.370 nan 0.000 0.584 526 V N -0.867 119.059 119.914 0.020 0.000 3.204 526 V HA 0.524 4.644 4.120 0.000 0.000 0.298 526 V C -1.971 174.132 176.094 0.015 0.000 1.328 526 V CA -0.698 61.609 62.300 0.013 0.000 1.035 526 V CB 2.126 33.957 31.823 0.014 0.000 1.095 526 V HN 0.687 nan 8.190 nan 0.000 0.442 527 N N 3.520 122.223 118.700 0.005 0.000 2.238 527 N HA 0.665 5.406 4.740 0.000 0.000 0.302 527 N C -1.426 174.083 175.510 -0.002 0.000 1.072 527 N CA -0.284 52.771 53.050 0.009 0.000 0.792 527 N CB 2.393 40.876 38.487 -0.005 0.000 1.425 527 N HN 0.628 nan 8.380 nan 0.000 0.478 528 I N 1.433 122.020 120.570 0.028 0.000 2.465 528 I HA 0.261 4.431 4.170 0.000 0.000 0.291 528 I C -0.267 175.838 176.117 -0.020 0.000 1.014 528 I CA -0.855 60.425 61.300 -0.033 0.000 1.093 528 I CB 1.976 39.991 38.000 0.025 0.000 1.267 528 I HN 0.347 nan 8.210 nan 0.000 0.431 529 N N 4.457 123.058 118.700 -0.166 0.000 2.425 529 N HA 0.371 5.112 4.740 0.000 0.000 0.268 529 N C -0.489 174.859 175.510 -0.270 0.000 0.991 529 N CA -0.121 52.864 53.050 -0.108 0.000 0.931 529 N CB 0.746 39.173 38.487 -0.100 0.000 1.130 529 N HN 0.391 nan 8.380 nan 0.000 0.493 530 F N 1.876 121.752 119.950 -0.123 0.000 2.682 530 F HA 0.367 4.895 4.527 0.000 0.000 0.308 530 F C 1.861 177.587 175.800 -0.124 0.000 1.093 530 F CA 0.396 58.286 58.000 -0.184 0.000 1.244 530 F CB 0.011 38.855 39.000 -0.261 0.000 1.052 530 F HN 0.716 nan 8.300 nan 0.000 0.573 531 G N 1.153 109.992 108.800 0.066 0.000 2.672 531 G HA2 -0.398 3.563 3.960 0.000 0.000 0.324 531 G HA3 -0.398 3.563 3.960 0.000 0.000 0.324 531 G C 0.341 175.280 174.900 0.065 0.000 1.286 531 G CA 0.285 45.410 45.100 0.041 0.000 1.004 531 G HN 0.706 nan 8.290 nan 0.000 0.548 532 N N -0.565 118.171 118.700 0.060 0.000 2.444 532 N HA 0.772 5.513 4.740 0.000 0.000 0.271 532 N C 0.120 175.693 175.510 0.105 0.000 1.069 532 N CA 1.003 54.098 53.050 0.074 0.000 0.965 532 N CB 0.840 39.365 38.487 0.064 0.000 1.092 532 N HN 2.142 nan 8.380 nan 0.000 0.476 533 I N 0.004 120.646 120.570 0.121 0.000 2.730 533 I HA 0.742 4.913 4.170 0.000 0.000 0.298 533 I C -0.024 176.198 176.117 0.175 0.000 1.089 533 I CA -0.533 60.882 61.300 0.191 0.000 1.041 533 I CB 2.179 40.285 38.000 0.177 0.000 1.235 533 I HN 0.842 nan 8.210 nan 0.000 0.423 534 D N 0.892 121.409 120.400 0.196 0.000 2.563 534 D HA 0.333 4.973 4.640 0.000 0.000 0.256 534 D C -0.266 176.088 176.300 0.090 0.000 1.400 534 D CA 0.497 54.574 54.000 0.128 0.000 0.800 534 D CB 0.612 41.470 40.800 0.097 0.000 1.145 534 D HN 0.523 nan 8.370 nan 0.000 0.501 535 S N 0.335 116.098 115.700 0.106 0.000 2.556 535 S HA 0.634 5.104 4.470 0.000 0.000 0.271 535 S C -2.840 171.699 174.600 -0.102 0.000 1.135 535 S CA -1.035 57.142 58.200 -0.037 0.000 0.858 535 S CB 2.375 65.505 63.200 -0.117 0.000 1.114 535 S HN -0.143 nan 8.310 nan 0.000 0.468 536 P HA 0.293 nan 4.420 nan 0.000 0.270 536 P C -1.345 175.769 177.300 -0.310 0.000 1.227 536 P CA 0.188 63.201 63.100 -0.146 0.000 0.788 536 P CB 0.183 31.762 31.700 -0.201 0.000 0.926 537 Y N -0.695 119.564 120.300 -0.068 0.000 2.513 537 Y HA 0.450 5.000 4.550 0.000 0.000 0.340 537 Y C -0.066 175.841 175.900 0.012 0.000 1.055 537 Y CA -0.653 57.461 58.100 0.024 0.000 1.020 537 Y CB 1.361 39.889 38.460 0.113 0.000 1.301 537 Y HN 0.111 nan 8.280 nan 0.000 0.453 538 I N 4.613 125.324 120.570 0.235 0.000 2.412 538 I HA 0.487 4.657 4.170 0.000 0.000 0.296 538 I C -0.689 175.629 176.117 0.336 0.000 0.987 538 I CA -0.699 60.731 61.300 0.217 0.000 1.180 538 I CB 1.472 39.521 38.000 0.083 0.000 1.340 538 I HN 0.441 nan 8.210 nan 0.000 0.455 539 I N 5.595 126.319 120.570 0.255 0.000 2.411 539 I HA 0.291 4.461 4.170 0.000 0.000 0.284 539 I C 0.253 176.467 176.117 0.161 0.000 1.012 539 I CA -0.604 60.825 61.300 0.216 0.000 1.119 539 I CB 1.522 39.631 38.000 0.181 0.000 1.261 539 I HN 0.630 nan 8.210 nan 0.000 0.448 540 K N 6.009 126.494 120.400 0.142 0.000 2.268 540 K HA 0.637 4.957 4.320 0.000 0.000 0.276 540 K C -0.797 175.842 176.600 0.065 0.000 1.080 540 K CA -0.384 55.954 56.287 0.084 0.000 0.910 540 K CB 1.153 33.630 32.500 -0.039 0.000 1.163 540 K HN 0.431 nan 8.250 nan 0.000 0.465 541 V N 4.649 124.608 119.914 0.075 0.000 2.313 541 V HA 0.405 4.525 4.120 0.000 0.000 0.278 541 V C -0.158 175.987 176.094 0.085 0.000 1.017 541 V CA -0.721 61.621 62.300 0.071 0.000 0.823 541 V CB 0.639 32.508 31.823 0.077 0.000 1.010 541 V HN 0.781 nan 8.190 nan 0.000 0.443 542 I N 4.910 125.517 120.570 0.063 0.000 2.331 542 I HA 0.532 4.702 4.170 0.000 0.000 0.292 542 I C 0.438 176.593 176.117 0.064 0.000 0.998 542 I CA 0.160 61.499 61.300 0.065 0.000 1.267 542 I CB 1.574 39.597 38.000 0.038 0.000 1.386 542 I HN 0.675 nan 8.210 nan 0.000 0.476 543 S N 3.800 119.552 115.700 0.087 0.000 2.671 543 S HA 0.886 5.356 4.470 0.000 0.000 0.299 543 S C -0.279 174.367 174.600 0.076 0.000 1.116 543 S CA -0.979 57.272 58.200 0.085 0.000 0.912 543 S CB 1.803 65.074 63.200 0.119 0.000 1.130 543 S HN 0.618 nan 8.310 nan 0.000 0.501 544 K N 0.048 120.483 120.400 0.059 0.000 2.118 544 K HA 0.745 5.066 4.320 0.000 0.000 0.254 544 K C -0.779 175.880 176.600 0.098 0.000 0.961 544 K CA -0.862 55.434 56.287 0.013 0.000 0.876 544 K CB 0.519 33.010 32.500 -0.015 0.000 1.077 544 K HN 0.949 nan 8.250 nan 0.000 0.440 545 Y N -1.613 118.742 120.300 0.091 0.000 2.633 545 Y HA 0.652 5.202 4.550 0.000 0.000 0.339 545 Y C -0.303 175.621 175.900 0.040 0.000 1.045 545 Y CA -1.642 56.505 58.100 0.078 0.000 1.098 545 Y CB 1.604 40.127 38.460 0.106 0.000 1.296 545 Y HN 0.529 nan 8.280 nan 0.000 0.494 546 D N 2.241 122.841 120.400 0.334 0.000 2.325 546 D HA 0.350 4.990 4.640 0.000 0.000 0.251 546 D C -1.553 174.881 176.300 0.223 0.000 1.196 546 D CA -1.559 52.534 54.000 0.155 0.000 0.866 546 D CB 1.663 42.513 40.800 0.084 0.000 1.101 546 D HN 0.705 nan 8.370 nan 0.000 0.476 547 P HA 0.090 nan 4.420 nan 0.000 0.259 547 P C 0.533 177.803 177.300 -0.050 0.000 1.233 547 P CA 0.586 63.667 63.100 -0.031 0.000 0.827 547 P CB -0.373 30.943 31.700 -0.641 0.000 1.154 548 N N -0.136 118.523 118.700 -0.068 0.000 3.105 548 N HA 0.452 5.192 4.740 0.000 0.000 0.309 548 N C 0.474 175.967 175.510 -0.029 0.000 1.291 548 N CA 0.957 53.980 53.050 -0.045 0.000 1.153 548 N CB -1.207 37.253 38.487 -0.044 0.000 1.447 548 N HN 0.807 nan 8.380 nan 0.000 0.555 553 T N 1.543 115.789 114.554 -0.512 0.000 2.795 553 T HA 0.841 5.191 4.350 0.000 0.000 0.282 553 T C 0.382 174.857 174.700 -0.375 0.000 0.980 553 T CA -0.104 61.690 62.100 -0.510 0.000 1.012 553 T CB 0.540 68.907 68.868 -0.836 0.000 0.936 553 T HN 2.252 nan 8.240 nan 0.000 0.457 554 T N 0.973 115.406 114.554 -0.201 0.000 2.781 554 T HA 0.647 4.997 4.350 0.000 0.000 0.305 554 T C 0.185 174.845 174.700 -0.067 0.000 1.001 554 T CA -0.205 61.837 62.100 -0.096 0.000 0.950 554 T CB -0.662 68.178 68.868 -0.048 0.000 0.955 554 T HN 1.356 nan 8.240 nan 0.000 0.471 555 I N 2.604 123.151 120.570 -0.039 0.000 2.359 555 I HA 0.815 4.985 4.170 0.000 0.000 0.284 555 I C -0.216 176.009 176.117 0.179 0.000 1.018 555 I CA -1.018 60.285 61.300 0.004 0.000 1.173 555 I CB 0.834 38.743 38.000 -0.153 0.000 1.326 555 I HN 0.859 nan 8.210 nan 0.000 0.462 556 Q N 4.087 124.002 119.800 0.193 0.000 2.337 556 Q HA 0.675 5.015 4.340 0.000 0.000 0.270 556 Q C -1.073 175.048 176.000 0.201 0.000 1.043 556 Q CA -0.598 55.340 55.803 0.226 0.000 0.794 556 Q CB 1.959 30.768 28.738 0.118 0.000 1.281 556 Q HN 0.872 nan 8.270 nan 0.000 0.446 557 Q N 1.961 121.860 119.800 0.165 0.000 2.321 557 Q HA 0.479 4.819 4.340 0.000 0.000 0.270 557 Q C -1.617 174.368 176.000 -0.025 0.000 1.032 557 Q CA -0.423 55.432 55.803 0.086 0.000 0.784 557 Q CB 2.238 31.064 28.738 0.146 0.000 1.264 557 Q HN 0.608 nan 8.270 nan 0.000 0.448 558 T N 2.947 117.505 114.554 0.007 0.000 2.786 558 T HA 0.452 4.803 4.350 0.000 0.000 0.283 558 T C -0.653 174.054 174.700 0.012 0.000 0.992 558 T CA -0.505 61.594 62.100 -0.000 0.000 0.954 558 T CB 1.123 69.998 68.868 0.011 0.000 0.934 558 T HN 0.388 nan 8.240 nan 0.000 0.440 559 V N 3.461 123.384 119.914 0.015 0.000 2.539 559 V HA 0.664 4.785 4.120 0.000 0.000 0.292 559 V C 0.264 176.384 176.094 0.043 0.000 1.045 559 V CA -0.611 61.704 62.300 0.025 0.000 0.945 559 V CB 1.562 33.389 31.823 0.006 0.000 0.993 559 V HN 0.987 nan 8.190 nan 0.000 0.464 560 T N 5.409 119.984 114.554 0.036 0.000 3.031 560 T HA 0.426 4.776 4.350 0.000 0.000 0.305 560 T C -0.599 174.119 174.700 0.030 0.000 0.985 560 T CA -0.312 61.812 62.100 0.040 0.000 1.008 560 T CB 1.301 70.193 68.868 0.040 0.000 1.005 560 T HN 0.662 nan 8.240 nan 0.000 0.444 561 M N 3.647 123.264 119.600 0.028 0.000 2.129 561 M HA 0.426 4.907 4.480 0.000 0.000 0.348 561 M C -0.611 175.711 176.300 0.036 0.000 1.116 561 M CA -0.498 54.807 55.300 0.007 0.000 1.022 561 M CB 1.224 33.813 32.600 -0.019 0.000 1.599 561 M HN 0.623 nan 8.290 nan 0.000 0.449 562 Q N 3.503 123.324 119.800 0.034 0.000 2.312 562 Q HA 0.643 4.983 4.340 0.000 0.000 0.263 562 Q C -1.331 174.704 176.000 0.059 0.000 0.995 562 Q CA -0.468 55.373 55.803 0.063 0.000 0.853 562 Q CB 1.917 30.665 28.738 0.016 0.000 1.300 562 Q HN 0.811 nan 8.270 nan 0.000 0.448 563 T N -0.687 113.928 114.554 0.101 0.000 2.868 563 T HA 0.484 4.834 4.350 0.000 0.000 0.306 563 T C -0.642 174.139 174.700 0.135 0.000 1.224 563 T CA -0.781 61.372 62.100 0.088 0.000 1.012 563 T CB 1.665 70.572 68.868 0.065 0.000 1.221 563 T HN 0.413 nan 8.240 nan 0.000 0.499 564 T N 2.361 116.982 114.554 0.111 0.000 2.806 564 T HA 0.439 4.790 4.350 0.000 0.000 0.290 564 T C 1.267 176.021 174.700 0.089 0.000 0.966 564 T CA -0.543 61.636 62.100 0.130 0.000 1.060 564 T CB 0.561 69.492 68.868 0.105 0.000 0.927 564 T HN 0.717 nan 8.240 nan 0.000 0.485 565 I N -0.627 119.990 120.570 0.079 0.000 3.941 565 I HA 0.385 4.556 4.170 0.000 0.000 0.321 565 I C 1.106 177.249 176.117 0.045 0.000 1.284 565 I CA -0.344 60.981 61.300 0.041 0.000 1.226 565 I CB -0.692 37.315 38.000 0.011 0.000 1.045 565 I HN 0.565 nan 8.210 nan 0.000 0.420 566 N N 0.254 118.995 118.700 0.069 0.000 2.673 566 N HA 0.539 5.280 4.740 0.000 0.000 0.265 566 N C 0.909 176.496 175.510 0.128 0.000 1.709 566 N CA 0.380 53.487 53.050 0.095 0.000 0.792 566 N CB -0.674 37.871 38.487 0.097 0.000 1.286 566 N HN 0.383 nan 8.380 nan 0.000 0.506 567 E N -0.464 119.804 120.200 0.114 0.000 2.312 567 E HA -0.315 4.036 4.350 0.000 0.000 0.209 567 E C 1.417 178.108 176.600 0.152 0.000 1.047 567 E CA 2.148 58.617 56.400 0.115 0.000 0.840 567 E CB -1.082 28.674 29.700 0.093 0.000 0.738 567 E HN 1.111 nan 8.360 nan 0.000 0.478 568 Y N -0.436 119.877 120.300 0.023 0.000 2.365 568 Y HA 0.289 4.839 4.550 0.000 0.000 0.293 568 Y C 2.668 178.579 175.900 0.019 0.000 1.119 568 Y CA 2.282 60.393 58.100 0.018 0.000 1.203 568 Y CB 0.145 38.613 38.460 0.013 0.000 1.026 568 Y HN 0.235 nan 8.280 nan 0.000 0.549 569 T N -1.485 113.087 114.554 0.029 0.000 3.054 569 T HA 0.366 4.716 4.350 0.000 0.000 0.255 569 T C 1.424 176.118 174.700 -0.010 0.000 1.035 569 T CA 0.208 62.255 62.100 -0.088 0.000 0.941 569 T CB -0.781 68.089 68.868 0.002 0.000 1.026 569 T HN 0.573 nan 8.240 nan 0.000 0.533 570 G N 0.789 109.615 108.800 0.043 0.000 2.341 570 G HA2 0.147 4.108 3.960 0.000 0.000 0.292 570 G HA3 0.147 4.108 3.960 0.000 0.000 0.292 570 G C 0.034 175.014 174.900 0.133 0.000 1.021 570 G CA 0.861 46.011 45.100 0.083 0.000 0.905 570 G HN 1.277 nan 8.290 nan 0.000 0.508 571 E N -0.610 119.646 120.200 0.093 0.000 2.301 571 E HA 0.744 5.094 4.350 0.000 0.000 0.275 571 E C -0.098 176.566 176.600 0.106 0.000 1.030 571 E CA -0.124 56.300 56.400 0.039 0.000 0.852 571 E CB 0.767 30.449 29.700 -0.031 0.000 1.060 571 E HN 1.582 nan 8.360 nan 0.000 0.401 572 F N -1.670 118.283 119.950 0.005 0.000 2.588 572 F HA 0.955 5.482 4.527 0.000 0.000 0.314 572 F C -0.056 175.746 175.800 0.003 0.000 1.069 572 F CA -1.020 56.983 58.000 0.005 0.000 0.931 572 F CB 1.236 40.240 39.000 0.007 0.000 1.260 572 F HN 0.738 nan 8.300 nan 0.000 0.465 573 R N 0.125 120.712 120.500 0.146 0.000 2.888 573 R HA 0.954 5.295 4.340 0.000 0.000 0.266 573 R C -0.972 175.428 176.300 0.168 0.000 1.020 573 R CA -0.432 55.708 56.100 0.066 0.000 0.963 573 R CB 1.016 31.322 30.300 0.011 0.000 1.197 573 R HN 1.211 nan 8.270 nan 0.000 0.481 574 T N -1.932 112.693 114.554 0.119 0.000 2.916 574 T HA 0.813 5.163 4.350 0.000 0.000 0.305 574 T C -0.636 174.108 174.700 0.073 0.000 1.119 574 T CA -0.202 61.966 62.100 0.114 0.000 1.008 574 T CB 1.921 70.873 68.868 0.140 0.000 1.129 574 T HN 1.652 nan 8.240 nan 0.000 0.480 575 A N 1.531 124.392 122.820 0.070 0.000 2.371 575 A HA 0.849 5.169 4.320 0.000 0.000 0.311 575 A C -0.218 177.411 177.584 0.075 0.000 1.068 575 A CA -0.768 51.311 52.037 0.070 0.000 0.744 575 A CB 1.598 20.648 19.000 0.084 0.000 1.239 575 A HN 0.821 nan 8.150 nan 0.000 0.435 576 S N 0.044 115.783 115.700 0.065 0.000 2.600 576 S HA 0.811 5.281 4.470 0.000 0.000 0.300 576 S C -1.560 173.090 174.600 0.082 0.000 1.087 576 S CA -0.277 57.962 58.200 0.065 0.000 0.965 576 S CB 1.226 64.441 63.200 0.024 0.000 1.089 576 S HN 0.601 nan 8.310 nan 0.000 0.496 577 Y N 1.356 121.631 120.300 -0.041 0.000 2.442 577 Y HA 0.375 4.925 4.550 0.000 0.000 0.330 577 Y C -1.565 174.279 175.900 -0.093 0.000 1.100 577 Y CA -0.716 57.343 58.100 -0.068 0.000 1.034 577 Y CB 1.465 39.876 38.460 -0.083 0.000 1.285 577 Y HN 0.859 nan 8.280 nan 0.000 0.440 578 D N 2.130 122.535 120.400 0.010 0.000 2.581 578 D HA 0.455 5.096 4.640 0.000 0.000 0.232 578 D C -1.753 174.495 176.300 -0.087 0.000 1.143 578 D CA -0.791 53.187 54.000 -0.037 0.000 0.881 578 D CB 1.529 42.304 40.800 -0.041 0.000 1.500 578 D HN 0.261 nan 8.370 nan 0.000 0.458 579 N N -0.110 118.453 118.700 -0.228 0.000 2.258 579 N HA 0.557 5.297 4.740 0.000 0.000 0.299 579 N C -1.163 174.324 175.510 -0.038 0.000 1.047 579 N CA -0.614 52.265 53.050 -0.285 0.000 0.814 579 N CB 2.071 40.112 38.487 -0.744 0.000 1.413 579 N HN 0.636 nan 8.380 nan 0.000 0.478 580 T N -2.924 111.728 114.554 0.164 0.000 2.847 580 T HA 0.693 5.043 4.350 0.000 0.000 0.291 580 T C 0.072 174.938 174.700 0.276 0.000 0.998 580 T CA -0.844 61.414 62.100 0.264 0.000 0.967 580 T CB 0.249 69.193 68.868 0.127 0.000 0.954 580 T HN 0.407 nan 8.240 nan 0.000 0.441 581 I N 1.504 122.234 120.570 0.267 0.000 2.354 581 I HA 0.915 5.085 4.170 0.000 0.000 0.286 581 I C 0.495 176.692 176.117 0.134 0.000 1.007 581 I CA -1.692 59.688 61.300 0.133 0.000 1.167 581 I CB 0.038 38.012 38.000 -0.043 0.000 1.320 581 I HN 1.181 nan 8.210 nan 0.000 0.458 582 A N 6.300 129.192 122.820 0.120 0.000 2.366 582 A HA 0.845 5.165 4.320 0.000 0.000 0.322 582 A C -0.448 177.224 177.584 0.146 0.000 1.397 582 A CA -0.356 51.731 52.037 0.084 0.000 0.984 582 A CB -0.423 18.603 19.000 0.044 0.000 1.149 582 A HN 1.829 nan 8.150 nan 0.000 0.540 583 F N 0.580 120.487 119.950 -0.070 0.000 2.618 583 F HA 0.939 5.467 4.527 0.000 0.000 0.332 583 F C 0.229 176.010 175.800 -0.031 0.000 1.061 583 F CA -0.721 57.254 58.000 -0.043 0.000 0.974 583 F CB 1.004 39.971 39.000 -0.054 0.000 1.310 583 F HN 0.537 nan 8.300 nan 0.000 0.491 584 S N 0.000 115.688 115.700 -0.021 0.000 2.498 584 S HA 0.000 4.470 4.470 0.000 0.000 0.327 584 S CA 0.000 58.124 58.200 -0.126 0.000 1.107 584 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 584 S HN 0.000 nan 8.310 nan 0.000 0.517