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 1x8b_1_A DATA FIRST_RESID 291 DATA SEQUENCE MKSRYTTEFH ELEKIGSGEF GSVFKCVKRL DGCIYAIKRS KKPLAGSVDE DATA SEQUENCE QNALREVYAH AVLGQHSHVV RYFSAWAEDD HMLIQNEYCN GGSLADAISE DATA SEQUENCE NYRIMSYFKE AELKDLLLQV GRGLRYIHSM SLVHMDIKPS NIFISXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXKVMFK IGDLGHVTRI SSPQVEEGDS RFLANEVLQE DATA SEQUENCE NYTHLPKADI FALALTVVCA AGAEPLPRNG DQWHEIRQGR LPRIPQVLSQ DATA SEQUENCE EFTELLKVMI HPDPERRPSA MALVKHSVL 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 291 M HA 0.000 nan 4.480 nan 0.000 0.227 291 M C 0.000 176.329 176.300 0.049 0.000 1.140 291 M CA 0.000 55.331 55.300 0.051 0.000 0.988 291 M CB 0.000 32.636 32.600 0.059 0.000 1.302 292 K N 1.672 122.102 120.400 0.051 0.000 3.549 292 K HA -0.044 4.276 4.320 -0.001 0.000 0.275 292 K C -0.649 175.987 176.600 0.059 0.000 1.060 292 K CA 0.884 57.196 56.287 0.042 0.000 0.812 292 K CB -2.573 29.941 32.500 0.022 0.000 1.374 292 K HN 0.633 nan 8.250 nan 0.000 0.455 293 S N -0.210 115.549 115.700 0.098 0.000 2.559 293 S HA 0.011 4.480 4.470 -0.001 0.000 0.282 293 S C 1.797 176.477 174.600 0.135 0.000 1.336 293 S CA 0.522 58.816 58.200 0.157 0.000 1.037 293 S CB 0.686 64.026 63.200 0.233 0.000 0.853 293 S HN 0.504 nan 8.310 nan 0.000 0.523 294 R N 2.474 123.060 120.500 0.144 0.000 2.081 294 R HA -0.155 4.184 4.340 -0.001 0.000 0.235 294 R C 1.973 178.386 176.300 0.188 0.000 1.131 294 R CA 1.932 58.038 56.100 0.009 0.000 0.960 294 R CB -0.636 29.490 30.300 -0.289 0.000 0.856 294 R HN 0.852 nan 8.270 nan 0.000 0.436 295 Y N 1.302 121.793 120.300 0.319 0.000 2.114 295 Y HA -0.226 4.323 4.550 -0.001 0.000 0.282 295 Y C 2.164 178.226 175.900 0.270 0.000 1.165 295 Y CA 2.409 60.761 58.100 0.421 0.000 1.148 295 Y CB -0.588 38.051 38.460 0.298 0.000 0.972 295 Y HN 0.057 nan 8.280 nan 0.000 0.504 296 T N -1.390 113.241 114.554 0.128 0.000 2.857 296 T HA -0.164 4.185 4.350 -0.001 0.000 0.266 296 T C 1.921 176.601 174.700 -0.034 0.000 1.048 296 T CA 1.871 63.958 62.100 -0.021 0.000 1.139 296 T CB -0.558 68.338 68.868 0.046 0.000 0.874 296 T HN 0.489 nan 8.240 nan 0.000 0.455 297 T N 0.985 115.530 114.554 -0.014 0.000 2.896 297 T HA -0.035 4.314 4.350 -0.001 0.000 0.263 297 T C 1.738 176.354 174.700 -0.139 0.000 1.050 297 T CA 0.797 62.858 62.100 -0.065 0.000 1.140 297 T CB -0.085 68.747 68.868 -0.060 0.000 0.877 297 T HN 0.168 nan 8.240 nan 0.000 0.457 298 E N -0.218 119.869 120.200 -0.188 0.000 2.385 298 E HA 0.191 4.541 4.350 -0.001 0.000 0.194 298 E C -0.390 175.757 176.600 -0.754 0.000 1.013 298 E CA 0.321 56.425 56.400 -0.493 0.000 0.866 298 E CB 0.216 29.512 29.700 -0.673 0.000 0.832 298 E HN 0.533 nan 8.360 nan 0.000 0.500 299 F N -0.562 119.286 119.950 -0.170 0.000 2.576 299 F HA 0.289 4.816 4.527 -0.001 0.000 0.313 299 F C 0.062 175.757 175.800 -0.175 0.000 1.078 299 F CA -1.278 56.618 58.000 -0.175 0.000 0.921 299 F CB 1.357 40.204 39.000 -0.255 0.000 1.232 299 F HN -0.201 nan 8.300 nan 0.000 0.459 300 H N 1.524 120.595 119.070 0.001 0.000 2.556 300 H HA 0.250 4.806 4.556 -0.001 0.000 0.310 300 H C -0.599 174.695 175.328 -0.057 0.000 1.057 300 H CA -0.509 55.504 56.048 -0.057 0.000 1.264 300 H CB 0.935 30.670 29.762 -0.044 0.000 1.404 300 H HN 0.650 nan 8.280 nan 0.000 0.462 301 E N 5.255 125.149 120.200 -0.510 0.000 2.257 301 E HA 0.079 4.429 4.350 -0.001 0.000 0.278 301 E C 0.220 176.519 176.600 -0.501 0.000 1.049 301 E CA -0.158 56.002 56.400 -0.400 0.000 0.876 301 E CB 0.672 30.177 29.700 -0.326 0.000 1.035 301 E HN 0.811 nan 8.360 nan 0.000 0.419 302 L N 3.838 124.897 121.223 -0.273 0.000 2.189 302 L HA 0.148 4.488 4.340 -0.001 0.000 0.199 302 L C 0.686 177.529 176.870 -0.045 0.000 1.074 302 L CA 0.559 55.291 54.840 -0.179 0.000 0.783 302 L CB -0.056 41.940 42.059 -0.105 0.000 0.955 302 L HN 0.633 nan 8.230 nan 0.000 0.460 303 E N -0.931 119.292 120.200 0.039 0.000 2.409 303 E HA 0.213 4.562 4.350 -0.001 0.000 0.280 303 E C -1.278 175.419 176.600 0.163 0.000 1.079 303 E CA -0.897 55.562 56.400 0.100 0.000 0.840 303 E CB 1.524 31.252 29.700 0.047 0.000 1.309 303 E HN -0.140 nan 8.360 nan 0.000 0.447 304 K N 1.916 122.377 120.400 0.102 0.000 2.297 304 K HA 0.291 4.611 4.320 -0.001 0.000 0.286 304 K C 0.625 177.154 176.600 -0.118 0.000 1.053 304 K CA -0.243 55.947 56.287 -0.161 0.000 0.940 304 K CB 0.522 32.888 32.500 -0.224 0.000 1.019 304 K HN 0.662 nan 8.250 nan 0.000 0.475 305 I N 0.069 120.545 120.570 -0.157 0.000 4.288 305 I HA 0.406 4.575 4.170 -0.001 0.000 0.331 305 I C 0.466 176.558 176.117 -0.042 0.000 1.322 305 I CA -0.534 60.745 61.300 -0.036 0.000 1.149 305 I CB 1.080 39.115 38.000 0.060 0.000 1.112 305 I HN 0.531 nan 8.210 nan 0.000 0.403 306 G N 0.314 109.032 108.800 -0.137 0.000 2.698 306 G HA2 0.560 4.520 3.960 -0.001 0.000 0.293 306 G HA3 0.560 4.520 3.960 -0.001 0.000 0.293 306 G C -1.791 173.022 174.900 -0.146 0.000 1.437 306 G CA -0.317 44.735 45.100 -0.080 0.000 0.852 306 G HN 0.061 nan 8.290 nan 0.000 0.499 307 S N -1.259 114.397 115.700 -0.075 0.000 2.570 307 S HA 0.929 5.399 4.470 -0.001 0.000 0.270 307 S C -0.036 174.549 174.600 -0.024 0.000 1.149 307 S CA 0.403 58.558 58.200 -0.075 0.000 0.837 307 S CB 1.650 64.805 63.200 -0.074 0.000 1.124 307 S HN 2.089 nan 8.310 nan 0.000 0.465 308 G N 0.239 109.029 108.800 -0.016 0.000 2.561 308 G HA2 0.531 4.491 3.960 -0.001 0.000 0.310 308 G HA3 0.531 4.491 3.960 -0.001 0.000 0.310 308 G C -0.418 174.485 174.900 0.006 0.000 1.292 308 G CA 0.242 45.346 45.100 0.006 0.000 0.811 308 G HN 0.928 nan 8.290 nan 0.000 0.482 309 E N -1.546 118.662 120.200 0.013 0.000 2.419 309 E HA 0.512 4.862 4.350 -0.001 0.000 0.190 309 E C 0.933 177.538 176.600 0.008 0.000 1.040 309 E CA 0.612 57.018 56.400 0.011 0.000 0.900 309 E CB -0.545 29.163 29.700 0.013 0.000 1.054 309 E HN 1.731 nan 8.360 nan 0.000 0.462 310 F N -0.747 119.208 119.950 0.008 0.000 2.764 310 F HA 0.669 5.196 4.527 -0.001 0.000 0.310 310 F C 1.351 177.150 175.800 -0.002 0.000 1.124 310 F CA 0.087 58.088 58.000 0.002 0.000 1.252 310 F CB -0.215 38.791 39.000 0.010 0.000 1.010 310 F HN 0.882 nan 8.300 nan 0.000 0.518 311 G N 0.080 108.881 108.800 0.002 0.000 2.615 311 G HA2 0.263 4.223 3.960 -0.001 0.000 0.218 311 G HA3 0.263 4.223 3.960 -0.001 0.000 0.218 311 G C -0.429 174.452 174.900 -0.032 0.000 1.339 311 G CA -0.227 44.875 45.100 0.003 0.000 0.884 311 G HN 1.337 nan 8.290 nan 0.000 0.559 312 S N -1.762 113.906 115.700 -0.054 0.000 2.632 312 S HA 0.793 5.262 4.470 -0.001 0.000 0.289 312 S C -0.422 174.010 174.600 -0.280 0.000 1.115 312 S CA -0.324 57.746 58.200 -0.216 0.000 0.889 312 S CB 2.240 65.228 63.200 -0.354 0.000 1.116 312 S HN 1.320 nan 8.310 nan 0.000 0.486 313 V N 2.118 121.764 119.914 -0.446 0.000 2.604 313 V HA 0.621 4.740 4.120 -0.001 0.000 0.305 313 V C -1.467 174.329 176.094 -0.495 0.000 1.043 313 V CA -0.539 61.593 62.300 -0.281 0.000 0.888 313 V CB 1.065 32.811 31.823 -0.129 0.000 0.995 313 V HN 0.788 nan 8.190 nan 0.000 0.429 314 F N 2.271 122.210 119.950 -0.018 0.000 2.532 314 F HA 0.528 5.055 4.527 -0.000 0.000 0.321 314 F C 0.180 175.961 175.800 -0.031 0.000 1.089 314 F CA -0.869 57.128 58.000 -0.006 0.000 0.926 314 F CB 1.935 40.956 39.000 0.036 0.000 1.168 314 F HN 0.315 nan 8.300 nan 0.000 0.459 315 K N 2.966 123.419 120.400 0.089 0.000 2.312 315 K HA 0.580 4.900 4.320 -0.001 0.000 0.287 315 K C -1.521 175.035 176.600 -0.073 0.000 1.062 315 K CA -0.065 56.147 56.287 -0.123 0.000 0.934 315 K CB 0.309 32.642 32.500 -0.279 0.000 1.027 315 K HN 0.770 nan 8.250 nan 0.000 0.478 316 C N 3.254 122.518 119.300 -0.059 0.000 2.712 316 C HA 0.453 4.913 4.460 -0.001 0.000 0.308 316 C C -0.611 174.437 174.990 0.098 0.000 1.201 316 C CA -1.039 57.983 59.018 0.008 0.000 1.554 316 C CB 1.551 29.306 27.740 0.026 0.000 2.117 316 C HN 0.565 nan 8.230 nan 0.000 0.480 317 V N 2.510 122.508 119.914 0.140 0.000 2.394 317 V HA 0.322 4.442 4.120 -0.001 0.000 0.282 317 V C 0.225 176.480 176.094 0.268 0.000 1.031 317 V CA -0.448 61.956 62.300 0.173 0.000 0.881 317 V CB 1.258 33.148 31.823 0.112 0.000 0.982 317 V HN 0.824 nan 8.190 nan 0.000 0.451 318 K N 4.610 125.193 120.400 0.305 0.000 2.349 318 K HA 0.237 4.556 4.320 -0.001 0.000 0.288 318 K C 1.166 177.694 176.600 -0.121 0.000 1.058 318 K CA -0.241 56.026 56.287 -0.034 0.000 0.953 318 K CB 0.525 33.042 32.500 0.029 0.000 0.997 318 K HN 0.565 nan 8.250 nan 0.000 0.477 319 R N 2.714 123.074 120.500 -0.233 0.000 2.096 319 R HA -0.164 4.176 4.340 -0.001 0.000 0.235 319 R C 1.912 178.130 176.300 -0.137 0.000 1.127 319 R CA 1.084 57.092 56.100 -0.153 0.000 0.968 319 R CB -0.353 29.846 30.300 -0.168 0.000 0.861 319 R HN 0.549 nan 8.270 nan 0.000 0.440 320 L N 1.675 122.791 121.223 -0.177 0.000 2.072 320 L HA -0.115 4.225 4.340 -0.001 0.000 0.205 320 L C 1.399 178.220 176.870 -0.082 0.000 1.079 320 L CA 1.966 56.728 54.840 -0.130 0.000 0.752 320 L CB -0.279 41.689 42.059 -0.151 0.000 0.906 320 L HN 0.210 nan 8.230 nan 0.000 0.436 321 D N -1.996 118.365 120.400 -0.064 0.000 2.349 321 D HA 0.154 4.794 4.640 -0.001 0.000 0.214 321 D C 1.626 177.919 176.300 -0.012 0.000 1.063 321 D CA 0.622 54.612 54.000 -0.017 0.000 0.847 321 D CB -0.152 40.664 40.800 0.025 0.000 0.933 321 D HN 0.354 nan 8.370 nan 0.000 0.513 322 G N -0.358 108.429 108.800 -0.021 0.000 2.196 322 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.268 322 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.268 322 G C 0.448 175.325 174.900 -0.039 0.000 0.975 322 G CA 0.550 45.635 45.100 -0.026 0.000 0.648 322 G HN 0.515 nan 8.290 nan 0.000 0.538 323 C N 0.357 119.628 119.300 -0.049 0.000 2.382 323 C HA 0.706 5.165 4.460 -0.001 0.000 0.363 323 C C 1.054 175.868 174.990 -0.294 0.000 1.213 323 C CA -0.796 58.091 59.018 -0.218 0.000 2.363 323 C CB 0.633 28.138 27.740 -0.391 0.000 2.397 323 C HN 0.412 nan 8.230 nan 0.000 0.573 324 I N 1.829 122.157 120.570 -0.402 0.000 2.353 324 I HA 0.396 4.566 4.170 -0.001 0.000 0.293 324 I C -0.609 175.207 176.117 -0.503 0.000 0.992 324 I CA 0.069 61.176 61.300 -0.321 0.000 1.268 324 I CB 0.482 38.315 38.000 -0.278 0.000 1.387 324 I HN 0.584 nan 8.210 nan 0.000 0.478 325 Y N 3.421 123.675 120.300 -0.076 0.000 2.605 325 Y HA 0.717 5.266 4.550 -0.001 0.000 0.343 325 Y C 0.064 175.951 175.900 -0.022 0.000 1.036 325 Y CA -1.137 56.942 58.100 -0.034 0.000 1.065 325 Y CB 1.787 40.202 38.460 -0.075 0.000 1.288 325 Y HN 0.504 nan 8.280 nan 0.000 0.481 326 A N 2.279 125.242 122.820 0.238 0.000 2.260 326 A HA 0.761 5.081 4.320 -0.001 0.000 0.314 326 A C -1.033 176.601 177.584 0.083 0.000 1.257 326 A CA -0.466 51.662 52.037 0.152 0.000 0.871 326 A CB -0.133 18.952 19.000 0.142 0.000 1.166 326 A HN 0.657 nan 8.150 nan 0.000 0.522 327 I N 2.689 123.295 120.570 0.059 0.000 2.418 327 I HA 0.310 4.479 4.170 -0.001 0.000 0.287 327 I C 0.099 176.222 176.117 0.009 0.000 1.008 327 I CA -0.560 60.733 61.300 -0.012 0.000 1.104 327 I CB 1.882 39.856 38.000 -0.043 0.000 1.264 327 I HN 0.580 nan 8.210 nan 0.000 0.438 328 K N 7.209 127.567 120.400 -0.071 0.000 2.211 328 K HA 0.442 4.762 4.320 -0.001 0.000 0.275 328 K C -0.730 175.781 176.600 -0.148 0.000 1.024 328 K CA -0.561 55.685 56.287 -0.068 0.000 0.887 328 K CB 1.326 33.795 32.500 -0.052 0.000 1.084 328 K HN 0.593 nan 8.250 nan 0.000 0.463 329 R N 2.351 122.789 120.500 -0.103 0.000 2.451 329 R HA 0.229 4.569 4.340 -0.001 0.000 0.307 329 R C -1.269 174.983 176.300 -0.081 0.000 0.965 329 R CA -0.318 55.656 56.100 -0.211 0.000 0.865 329 R CB 1.117 31.206 30.300 -0.351 0.000 1.174 329 R HN 0.782 nan 8.270 nan 0.000 0.455 330 S N 1.477 117.148 115.700 -0.048 0.000 2.568 330 S HA 0.609 5.079 4.470 -0.001 0.000 0.293 330 S C -0.465 174.187 174.600 0.087 0.000 1.089 330 S CA -1.032 57.181 58.200 0.022 0.000 0.945 330 S CB 1.661 64.849 63.200 -0.022 0.000 1.077 330 S HN 0.662 nan 8.310 nan 0.000 0.485 331 K N 1.106 121.547 120.400 0.069 0.000 2.451 331 K HA 0.279 4.598 4.320 -0.001 0.000 0.280 331 K C 0.029 176.588 176.600 -0.068 0.000 1.020 331 K CA -0.138 56.129 56.287 -0.033 0.000 1.008 331 K CB -0.307 32.164 32.500 -0.050 0.000 0.917 331 K HN 0.810 nan 8.250 nan 0.000 0.478 332 K N 3.732 124.064 120.400 -0.112 0.000 2.412 332 K HA 0.157 4.477 4.320 -0.001 0.000 0.284 332 K C -2.178 174.379 176.600 -0.071 0.000 1.046 332 K CA -1.173 55.063 56.287 -0.085 0.000 0.999 332 K CB 0.303 32.749 32.500 -0.090 0.000 0.941 332 K HN 0.497 nan 8.250 nan 0.000 0.474 333 P HA -0.010 nan 4.420 nan 0.000 0.272 333 P C -0.794 176.481 177.300 -0.043 0.000 1.230 333 P CA -0.395 62.675 63.100 -0.050 0.000 0.788 333 P CB 0.429 32.099 31.700 -0.051 0.000 0.949 334 L N 0.950 122.151 121.223 -0.036 0.000 2.584 334 L HA 0.414 4.754 4.340 -0.001 0.000 0.272 334 L C 1.057 177.913 176.870 -0.023 0.000 1.195 334 L CA -0.663 54.160 54.840 -0.028 0.000 0.920 334 L CB -1.750 40.295 42.059 -0.024 0.000 1.173 334 L HN 0.672 nan 8.230 nan 0.000 0.489 335 A N 3.270 126.079 122.820 -0.018 0.000 2.584 335 A HA 0.513 4.832 4.320 -0.001 0.000 0.239 335 A C 1.830 179.409 177.584 -0.007 0.000 1.043 335 A CA 0.897 52.927 52.037 -0.010 0.000 0.756 335 A CB -0.575 18.423 19.000 -0.004 0.000 0.963 335 A HN 3.009 nan 8.150 nan 0.000 0.511 336 G N 1.542 110.340 108.800 -0.004 0.000 2.179 336 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.260 336 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.260 336 G C 0.607 175.503 174.900 -0.007 0.000 0.977 336 G CA 1.034 46.134 45.100 -0.001 0.000 0.641 336 G HN 2.181 nan 8.290 nan 0.000 0.533 337 S N -0.710 114.982 115.700 -0.013 0.000 2.632 337 S HA 0.606 5.076 4.470 -0.001 0.000 0.267 337 S C 1.538 176.125 174.600 -0.021 0.000 1.276 337 S CA -0.030 58.159 58.200 -0.017 0.000 0.998 337 S CB 2.063 65.250 63.200 -0.022 0.000 0.953 337 S HN 0.713 nan 8.310 nan 0.000 0.547 338 V N 1.317 121.218 119.914 -0.022 0.000 2.392 338 V HA -0.191 3.929 4.120 -0.001 0.000 0.249 338 V C 2.035 178.105 176.094 -0.039 0.000 1.059 338 V CA 2.379 64.662 62.300 -0.027 0.000 1.051 338 V CB -1.150 30.657 31.823 -0.026 0.000 0.658 338 V HN 0.860 nan 8.190 nan 0.000 0.455 339 D N -0.558 119.818 120.400 -0.041 0.000 2.178 339 D HA -0.170 4.470 4.640 -0.001 0.000 0.201 339 D C 2.194 178.459 176.300 -0.059 0.000 0.980 339 D CA 1.267 55.236 54.000 -0.052 0.000 0.842 339 D CB -0.107 40.665 40.800 -0.047 0.000 0.948 339 D HN 0.589 nan 8.370 nan 0.000 0.472 340 E N 0.348 120.518 120.200 -0.049 0.000 2.107 340 E HA -0.186 4.164 4.350 -0.001 0.000 0.191 340 E C 1.796 178.358 176.600 -0.064 0.000 0.982 340 E CA 0.651 57.018 56.400 -0.055 0.000 0.809 340 E CB 0.117 29.794 29.700 -0.038 0.000 0.756 340 E HN 0.325 nan 8.360 nan 0.000 0.459 341 Q N 0.303 120.077 119.800 -0.043 0.000 2.096 341 Q HA -0.211 4.128 4.340 -0.001 0.000 0.204 341 Q C 2.044 178.005 176.000 -0.065 0.000 0.982 341 Q CA 1.622 57.405 55.803 -0.034 0.000 0.850 341 Q CB -0.273 28.458 28.738 -0.011 0.000 0.901 341 Q HN 0.188 nan 8.270 nan 0.000 0.422 342 N N 0.500 119.153 118.700 -0.077 0.000 2.188 342 N HA -0.123 4.617 4.740 -0.001 0.000 0.184 342 N C 1.555 176.990 175.510 -0.126 0.000 1.018 342 N CA 1.408 54.396 53.050 -0.103 0.000 0.858 342 N CB -0.171 38.248 38.487 -0.112 0.000 0.989 342 N HN 0.264 nan 8.380 nan 0.000 0.426 343 A N 0.348 123.095 122.820 -0.121 0.000 1.930 343 A HA -0.005 4.315 4.320 -0.001 0.000 0.217 343 A C 2.258 179.727 177.584 -0.192 0.000 1.175 343 A CA 0.900 52.858 52.037 -0.132 0.000 0.627 343 A CB -0.666 18.268 19.000 -0.110 0.000 0.815 343 A HN 0.357 nan 8.150 nan 0.000 0.443 344 L N -1.470 119.606 121.223 -0.246 0.000 2.156 344 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 344 L C 2.719 179.209 176.870 -0.634 0.000 1.095 344 L CA 0.933 55.473 54.840 -0.501 0.000 0.770 344 L CB -0.438 41.300 42.059 -0.533 0.000 0.914 344 L HN 0.340 nan 8.230 nan 0.000 0.439 345 R N 0.221 120.550 120.500 -0.285 0.000 2.117 345 R HA -0.246 4.093 4.340 -0.001 0.000 0.243 345 R C 2.244 178.457 176.300 -0.144 0.000 1.143 345 R CA 1.838 57.864 56.100 -0.123 0.000 0.968 345 R CB -0.175 30.087 30.300 -0.062 0.000 0.863 345 R HN 0.400 nan 8.270 nan 0.000 0.444 346 E N -0.011 120.090 120.200 -0.165 0.000 2.058 346 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 346 E C 1.803 178.343 176.600 -0.099 0.000 0.997 346 E CA 1.645 57.974 56.400 -0.118 0.000 0.801 346 E CB 0.101 29.761 29.700 -0.066 0.000 0.746 346 E HN 0.124 nan 8.360 nan 0.000 0.450 347 V N 0.521 120.334 119.914 -0.168 0.000 2.287 347 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 347 V C 2.109 178.107 176.094 -0.160 0.000 1.053 347 V CA 2.121 64.312 62.300 -0.181 0.000 1.027 347 V CB -0.874 30.800 31.823 -0.248 0.000 0.646 347 V HN 0.415 nan 8.190 nan 0.000 0.447 348 Y N 0.287 120.526 120.300 -0.101 0.000 2.181 348 Y HA -0.230 4.320 4.550 -0.001 0.000 0.288 348 Y C 2.608 178.431 175.900 -0.128 0.000 1.146 348 Y CA 0.768 58.807 58.100 -0.101 0.000 1.164 348 Y CB -0.462 37.957 38.460 -0.068 0.000 0.982 348 Y HN 0.259 nan 8.280 nan 0.000 0.515 349 A N -0.137 122.685 122.820 0.003 0.000 1.877 349 A HA -0.226 4.094 4.320 -0.001 0.000 0.216 349 A C 1.850 179.347 177.584 -0.146 0.000 1.186 349 A CA 1.722 53.706 52.037 -0.089 0.000 0.620 349 A CB -0.944 17.965 19.000 -0.151 0.000 0.822 349 A HN 0.456 nan 8.150 nan 0.000 0.443 350 H N -0.393 118.578 119.070 -0.166 0.000 2.387 350 H HA -0.049 4.506 4.556 -0.001 0.000 0.299 350 H C 2.442 177.534 175.328 -0.394 0.000 1.090 350 H CA 1.419 57.308 56.048 -0.263 0.000 1.332 350 H CB -0.400 29.090 29.762 -0.453 0.000 1.386 350 H HN 0.502 nan 8.280 nan 0.000 0.516 351 A N 0.691 123.300 122.820 -0.353 0.000 2.121 351 A HA -0.060 4.259 4.320 -0.001 0.000 0.218 351 A C 2.332 179.923 177.584 0.011 0.000 1.154 351 A CA 1.605 53.521 52.037 -0.202 0.000 0.679 351 A CB -0.365 18.587 19.000 -0.080 0.000 0.795 351 A HN 0.330 nan 8.150 nan 0.000 0.458 352 V N -4.849 115.068 119.914 0.005 0.000 3.556 352 V HA 0.418 4.537 4.120 -0.001 0.000 0.287 352 V C 0.676 176.805 176.094 0.057 0.000 1.422 352 V CA 0.198 62.514 62.300 0.027 0.000 1.038 352 V CB -0.204 31.608 31.823 -0.020 0.000 0.850 352 V HN 0.238 nan 8.190 nan 0.000 0.437 353 L N 1.836 123.123 121.223 0.107 0.000 3.100 353 L HA 0.636 4.976 4.340 -0.001 0.000 0.259 353 L C 1.386 178.487 176.870 0.386 0.000 1.316 353 L CA 0.425 55.419 54.840 0.256 0.000 0.992 353 L CB 0.587 42.729 42.059 0.138 0.000 1.390 353 L HN 0.341 nan 8.230 nan 0.000 0.550 354 G N -0.502 108.490 108.800 0.319 0.000 3.453 354 G HA2 0.018 3.978 3.960 -0.001 0.000 0.263 354 G HA3 0.018 3.978 3.960 -0.001 0.000 0.263 354 G C 0.901 175.888 174.900 0.146 0.000 1.060 354 G CA -0.013 45.228 45.100 0.234 0.000 0.793 354 G HN 0.406 nan 8.290 nan 0.000 0.532 355 Q N 0.086 119.992 119.800 0.175 0.000 2.155 355 Q HA 0.158 4.498 4.340 -0.001 0.000 0.220 355 Q C -0.623 175.286 176.000 -0.151 0.000 0.819 355 Q CA -0.344 55.484 55.803 0.041 0.000 1.032 355 Q CB 0.063 28.863 28.738 0.103 0.000 1.151 355 Q HN 0.457 nan 8.270 nan 0.000 0.487 356 H N 0.360 119.216 119.070 -0.357 0.000 2.469 356 H HA 0.335 4.891 4.556 -0.001 0.000 0.342 356 H C -0.017 175.149 175.328 -0.270 0.000 1.115 356 H CA -0.289 55.425 56.048 -0.555 0.000 1.204 356 H CB 2.079 31.135 29.762 -1.177 0.000 1.492 356 H HN 0.003 nan 8.280 nan 0.000 0.499 357 S N 2.271 117.570 115.700 -0.668 0.000 2.474 357 S HA -0.095 4.374 4.470 -0.001 0.000 0.235 357 S C 0.563 174.850 174.600 -0.521 0.000 0.997 357 S CA 0.813 58.694 58.200 -0.531 0.000 0.949 357 S CB -0.129 62.686 63.200 -0.640 0.000 0.766 357 S HN 0.649 nan 8.310 nan 0.000 0.517 358 H N -0.435 118.747 119.070 0.186 0.000 2.486 358 H HA 0.449 5.005 4.556 -0.001 0.000 0.284 358 H C -0.795 174.690 175.328 0.262 0.000 1.103 358 H CA -0.189 56.017 56.048 0.263 0.000 1.089 358 H CB 0.568 30.506 29.762 0.293 0.000 1.603 358 H HN 0.041 nan 8.280 nan 0.000 0.557 359 V N 1.222 121.311 119.914 0.292 0.000 2.638 359 V HA 0.136 4.256 4.120 -0.001 0.000 0.306 359 V C 0.084 176.328 176.094 0.249 0.000 1.052 359 V CA -1.149 61.318 62.300 0.279 0.000 0.885 359 V CB 2.518 34.532 31.823 0.317 0.000 0.999 359 V HN -0.010 nan 8.190 nan 0.000 0.424 360 V N 4.947 125.032 119.914 0.285 0.000 2.644 360 V HA 0.034 4.153 4.120 -0.001 0.000 0.305 360 V C 0.788 177.056 176.094 0.290 0.000 1.053 360 V CA 0.258 62.718 62.300 0.267 0.000 1.186 360 V CB 0.246 32.236 31.823 0.278 0.000 0.895 360 V HN 0.787 nan 8.190 nan 0.000 0.490 361 R N 3.236 123.871 120.500 0.225 0.000 2.539 361 R HA 0.330 4.670 4.340 -0.001 0.000 0.275 361 R C -0.541 175.845 176.300 0.142 0.000 1.077 361 R CA -0.229 55.960 56.100 0.149 0.000 1.097 361 R CB 0.490 30.789 30.300 -0.000 0.000 1.018 361 R HN 0.675 nan 8.270 nan 0.000 0.483 362 Y N 2.183 122.423 120.300 -0.100 0.000 2.361 362 Y HA 0.294 4.843 4.550 -0.001 0.000 0.332 362 Y C -0.390 175.292 175.900 -0.364 0.000 1.101 362 Y CA -0.597 57.410 58.100 -0.156 0.000 1.137 362 Y CB 0.668 39.094 38.460 -0.057 0.000 1.207 362 Y HN 0.598 nan 8.280 nan 0.000 0.463 363 F N 1.424 121.059 119.950 -0.526 0.000 2.532 363 F HA 0.358 4.885 4.527 -0.001 0.000 0.278 363 F C 0.843 176.165 175.800 -0.796 0.000 0.975 363 F CA 0.551 58.255 58.000 -0.493 0.000 1.292 363 F CB 0.196 39.045 39.000 -0.251 0.000 1.112 363 F HN 0.469 nan 8.300 nan 0.000 0.703 364 S N -1.205 114.132 115.700 -0.606 0.000 2.611 364 S HA 0.817 5.287 4.470 -0.001 0.000 0.268 364 S C -1.885 172.788 174.600 0.122 0.000 1.156 364 S CA -0.178 57.864 58.200 -0.263 0.000 0.817 364 S CB 1.231 64.499 63.200 0.113 0.000 1.122 364 S HN 0.341 nan 8.310 nan 0.000 0.466 365 A N 1.139 124.195 122.820 0.394 0.000 2.574 365 A HA 0.903 5.222 4.320 -0.001 0.000 0.297 365 A C -1.679 176.183 177.584 0.464 0.000 1.062 365 A CA -0.516 51.716 52.037 0.324 0.000 0.686 365 A CB 0.846 20.026 19.000 0.300 0.000 1.285 365 A HN 1.571 nan 8.150 nan 0.000 0.403 366 W N -0.590 120.752 121.300 0.070 0.000 2.989 366 W HA 0.771 5.431 4.660 -0.001 0.000 0.344 366 W C -0.751 175.796 176.519 0.047 0.000 1.233 366 W CA -0.377 57.005 57.345 0.062 0.000 1.187 366 W CB 0.930 30.430 29.460 0.067 0.000 1.443 366 W HN 1.374 nan 8.180 nan 0.000 0.573 367 A N 1.653 124.603 122.820 0.218 0.000 2.355 367 A HA 0.876 5.196 4.320 -0.001 0.000 0.317 367 A C -0.966 176.745 177.584 0.212 0.000 1.094 367 A CA -0.722 51.371 52.037 0.094 0.000 0.764 367 A CB 1.492 20.527 19.000 0.059 0.000 1.230 367 A HN 0.777 nan 8.150 nan 0.000 0.448 368 E N 2.148 122.446 120.200 0.163 0.000 2.381 368 E HA 0.533 4.882 4.350 -0.001 0.000 0.286 368 E C -1.120 175.573 176.600 0.156 0.000 0.960 368 E CA -0.732 55.785 56.400 0.194 0.000 0.793 368 E CB 1.197 31.076 29.700 0.298 0.000 1.225 368 E HN 0.442 nan 8.360 nan 0.000 0.420 369 D N 1.071 121.535 120.400 0.107 0.000 4.380 369 D HA -0.229 4.411 4.640 -0.001 0.000 0.138 369 D C -0.221 176.045 176.300 -0.057 0.000 0.807 369 D CA 1.758 55.795 54.000 0.062 0.000 1.062 369 D CB -0.808 40.104 40.800 0.187 0.000 0.585 369 D HN 0.761 nan 8.370 nan 0.000 0.584 370 D N 0.641 120.887 120.400 -0.257 0.000 2.538 370 D HA 0.063 4.703 4.640 -0.001 0.000 0.231 370 D C -0.616 175.335 176.300 -0.581 0.000 1.229 370 D CA 0.099 53.865 54.000 -0.391 0.000 0.828 370 D CB 0.006 40.545 40.800 -0.435 0.000 1.035 370 D HN 0.405 nan 8.370 nan 0.000 0.495 371 H N -0.252 118.786 119.070 -0.053 0.000 2.747 371 H HA 0.454 5.010 4.556 -0.001 0.000 0.371 371 H C -0.514 174.730 175.328 -0.139 0.000 1.161 371 H CA -0.674 55.312 56.048 -0.103 0.000 1.167 371 H CB 2.282 31.959 29.762 -0.142 0.000 1.732 371 H HN -0.048 nan 8.280 nan 0.000 0.544 372 M N 2.513 122.085 119.600 -0.045 0.000 2.404 372 M HA 0.426 4.905 4.480 -0.001 0.000 0.338 372 M C -1.613 174.500 176.300 -0.312 0.000 1.150 372 M CA -0.874 54.327 55.300 -0.165 0.000 1.016 372 M CB 1.167 33.692 32.600 -0.125 0.000 1.672 372 M HN 0.381 nan 8.290 nan 0.000 0.448 373 L N 4.130 125.005 121.223 -0.581 0.000 2.370 373 L HA 0.678 5.017 4.340 -0.001 0.000 0.266 373 L C -1.142 175.328 176.870 -0.668 0.000 1.002 373 L CA -0.406 53.959 54.840 -0.792 0.000 0.818 373 L CB 2.202 43.375 42.059 -1.477 0.000 1.325 373 L HN 0.625 nan 8.230 nan 0.000 0.418 374 I N 1.539 121.854 120.570 -0.425 0.000 2.499 374 I HA 0.400 4.570 4.170 -0.001 0.000 0.288 374 I C -1.032 174.995 176.117 -0.150 0.000 1.048 374 I CA -0.006 61.187 61.300 -0.179 0.000 1.062 374 I CB 1.684 39.657 38.000 -0.045 0.000 1.238 374 I HN 0.693 nan 8.210 nan 0.000 0.426 375 Q N 6.591 126.362 119.800 -0.048 0.000 2.372 375 Q HA 0.461 4.801 4.340 -0.001 0.000 0.259 375 Q C -1.505 174.559 176.000 0.107 0.000 0.993 375 Q CA -0.586 55.213 55.803 -0.006 0.000 0.854 375 Q CB 0.929 29.693 28.738 0.045 0.000 1.231 375 Q HN 0.683 nan 8.270 nan 0.000 0.462 376 N N 2.184 120.987 118.700 0.173 0.000 2.457 376 N HA 0.179 4.919 4.740 -0.001 0.000 0.290 376 N C -1.115 174.689 175.510 0.491 0.000 1.232 376 N CA -0.654 52.582 53.050 0.310 0.000 0.852 376 N CB 1.415 39.967 38.487 0.109 0.000 1.313 376 N HN 0.664 nan 8.380 nan 0.000 0.522 377 E N 0.468 121.023 120.200 0.592 0.000 2.502 377 E HA -0.155 4.194 4.350 -0.001 0.000 0.261 377 E C -1.057 175.683 176.600 0.234 0.000 0.974 377 E CA 0.183 56.860 56.400 0.461 0.000 0.936 377 E CB 0.328 30.271 29.700 0.404 0.000 0.926 377 E HN 0.387 nan 8.360 nan 0.000 0.459 378 Y N 4.613 124.918 120.300 0.007 0.000 2.320 378 Y HA 0.312 4.862 4.550 -0.001 0.000 0.334 378 Y C -0.953 174.929 175.900 -0.030 0.000 1.055 378 Y CA -1.158 56.916 58.100 -0.043 0.000 1.143 378 Y CB 0.847 39.260 38.460 -0.078 0.000 1.193 378 Y HN 0.500 nan 8.280 nan 0.000 0.477 379 C N 7.536 126.431 119.300 -0.675 0.000 2.251 379 C HA 0.187 4.646 4.460 -0.001 0.000 0.323 379 C C 1.201 175.702 174.990 -0.815 0.000 1.241 379 C CA -0.945 57.770 59.018 -0.506 0.000 1.601 379 C CB -0.512 27.135 27.740 -0.155 0.000 2.251 379 C HN 0.926 nan 8.230 nan 0.000 0.488 380 N N 1.712 120.062 118.700 -0.583 0.000 2.461 380 N HA -0.017 4.723 4.740 -0.001 0.000 0.188 380 N C 1.243 176.668 175.510 -0.143 0.000 1.134 380 N CA 0.790 53.605 53.050 -0.392 0.000 0.878 380 N CB 0.014 38.472 38.487 -0.049 0.000 0.972 380 N HN 0.801 nan 8.380 nan 0.000 0.456 381 G N -1.051 107.677 108.800 -0.120 0.000 3.042 381 G HA2 0.448 4.408 3.960 -0.001 0.000 0.212 381 G HA3 0.448 4.408 3.960 -0.001 0.000 0.212 381 G C 0.715 175.636 174.900 0.035 0.000 1.166 381 G CA 0.156 45.240 45.100 -0.026 0.000 0.767 381 G HN 0.689 nan 8.290 nan 0.000 0.546 382 G N -0.076 108.752 108.800 0.046 0.000 2.681 382 G HA2 0.096 4.056 3.960 -0.001 0.000 0.220 382 G HA3 0.096 4.056 3.960 -0.001 0.000 0.220 382 G C 0.214 175.250 174.900 0.226 0.000 1.353 382 G CA -0.006 45.178 45.100 0.141 0.000 0.872 382 G HN 1.407 nan 8.290 nan 0.000 0.557 383 S N -0.890 114.917 115.700 0.178 0.000 2.632 383 S HA 0.569 5.038 4.470 -0.001 0.000 0.271 383 S C 1.441 176.044 174.600 0.005 0.000 1.260 383 S CA 0.258 58.452 58.200 -0.009 0.000 1.010 383 S CB 1.777 64.919 63.200 -0.096 0.000 0.965 383 S HN 1.954 nan 8.310 nan 0.000 0.534 384 L N 2.141 123.323 121.223 -0.068 0.000 2.079 384 L HA 0.028 4.368 4.340 -0.001 0.000 0.210 384 L C 2.552 179.424 176.870 0.004 0.000 1.081 384 L CA 2.386 57.239 54.840 0.023 0.000 0.752 384 L CB -1.478 40.533 42.059 -0.081 0.000 0.896 384 L HN 0.952 nan 8.230 nan 0.000 0.433 385 A N -0.642 122.140 122.820 -0.065 0.000 1.892 385 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 385 A C 2.023 179.628 177.584 0.035 0.000 1.188 385 A CA 2.134 54.155 52.037 -0.027 0.000 0.631 385 A CB -0.949 18.021 19.000 -0.051 0.000 0.822 385 A HN 0.542 nan 8.150 nan 0.000 0.447 386 D N -0.290 120.141 120.400 0.051 0.000 2.144 386 D HA 0.011 4.650 4.640 -0.001 0.000 0.200 386 D C 2.212 178.581 176.300 0.115 0.000 0.978 386 D CA 1.390 55.438 54.000 0.079 0.000 0.833 386 D CB -0.386 40.463 40.800 0.082 0.000 0.961 386 D HN 0.433 nan 8.370 nan 0.000 0.470 387 A N 0.505 123.414 122.820 0.149 0.000 1.898 387 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 387 A C 2.334 180.073 177.584 0.259 0.000 1.181 387 A CA 0.796 52.961 52.037 0.212 0.000 0.620 387 A CB -0.627 18.562 19.000 0.315 0.000 0.819 387 A HN 0.193 nan 8.150 nan 0.000 0.442 388 I N -0.729 119.983 120.570 0.235 0.000 2.252 388 I HA -0.201 3.969 4.170 -0.001 0.000 0.245 388 I C 2.840 179.091 176.117 0.222 0.000 1.102 388 I CA 1.450 62.891 61.300 0.234 0.000 1.385 388 I CB -0.207 37.854 38.000 0.102 0.000 1.064 388 I HN 0.429 nan 8.210 nan 0.000 0.414 389 S N 0.418 116.208 115.700 0.150 0.000 2.368 389 S HA -0.275 4.195 4.470 -0.001 0.000 0.225 389 S C 2.028 176.744 174.600 0.193 0.000 1.030 389 S CA 1.933 60.216 58.200 0.138 0.000 0.999 389 S CB -0.231 63.012 63.200 0.072 0.000 0.844 389 S HN 0.493 nan 8.310 nan 0.000 0.459 390 E N 0.500 120.797 120.200 0.162 0.000 2.051 390 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 390 E C 1.859 178.552 176.600 0.155 0.000 0.991 390 E CA 1.411 57.893 56.400 0.138 0.000 0.799 390 E CB -0.222 29.540 29.700 0.104 0.000 0.748 390 E HN 0.470 nan 8.360 nan 0.000 0.449 391 N N -0.042 118.776 118.700 0.196 0.000 2.104 391 N HA -0.211 4.528 4.740 -0.001 0.000 0.190 391 N C 1.543 177.207 175.510 0.256 0.000 1.024 391 N CA 1.225 54.392 53.050 0.196 0.000 0.853 391 N CB -0.683 38.000 38.487 0.325 0.000 1.008 391 N HN 0.304 nan 8.380 nan 0.000 0.424 392 Y N 1.686 122.130 120.300 0.241 0.000 2.151 392 Y HA -0.180 4.369 4.550 -0.001 0.000 0.284 392 Y C 2.593 178.597 175.900 0.174 0.000 1.166 392 Y CA 1.731 59.990 58.100 0.266 0.000 1.163 392 Y CB -0.050 38.506 38.460 0.161 0.000 0.974 392 Y HN -0.015 nan 8.280 nan 0.000 0.511 393 R N -0.309 120.337 120.500 0.242 0.000 2.148 393 R HA -0.084 4.256 4.340 -0.001 0.000 0.223 393 R C 1.364 177.677 176.300 0.023 0.000 1.088 393 R CA 1.442 57.622 56.100 0.134 0.000 0.985 393 R CB -0.235 30.149 30.300 0.140 0.000 0.880 393 R HN 0.420 nan 8.270 nan 0.000 0.451 394 I N 0.473 121.043 120.570 -0.000 0.000 3.883 394 I HA 0.116 4.286 4.170 -0.001 0.000 0.326 394 I C 0.573 176.599 176.117 -0.151 0.000 1.283 394 I CA 0.396 61.661 61.300 -0.059 0.000 1.161 394 I CB 0.158 38.130 38.000 -0.047 0.000 1.012 394 I HN 0.143 nan 8.210 nan 0.000 0.421 395 M N 0.059 119.531 119.600 -0.213 0.000 2.461 395 M HA -0.227 4.253 4.480 -0.001 0.000 0.203 395 M C 0.133 175.960 176.300 -0.788 0.000 0.428 395 M CA 0.535 55.591 55.300 -0.405 0.000 0.509 395 M CB -1.517 30.973 32.600 -0.184 0.000 1.851 395 M HN 0.236 nan 8.290 nan 0.000 0.834 396 S N -0.104 115.102 115.700 -0.824 0.000 2.789 396 S HA 0.669 5.138 4.470 -0.001 0.000 0.286 396 S C -0.730 173.553 174.600 -0.529 0.000 1.153 396 S CA -0.647 57.172 58.200 -0.634 0.000 1.084 396 S CB 0.773 63.804 63.200 -0.281 0.000 1.036 396 S HN 0.302 nan 8.310 nan 0.000 0.484 397 Y N 2.145 122.491 120.300 0.076 0.000 2.593 397 Y HA 0.598 5.147 4.550 -0.001 0.000 0.330 397 Y C 0.248 176.270 175.900 0.204 0.000 1.223 397 Y CA -1.411 56.791 58.100 0.171 0.000 1.350 397 Y CB 0.403 38.957 38.460 0.157 0.000 1.499 397 Y HN 0.453 nan 8.280 nan 0.000 0.554 398 F N 1.514 121.591 119.950 0.212 0.000 2.538 398 F HA 0.190 4.717 4.527 -0.001 0.000 0.371 398 F C 0.280 176.150 175.800 0.117 0.000 1.087 398 F CA -0.542 57.535 58.000 0.129 0.000 1.250 398 F CB 0.233 39.296 39.000 0.106 0.000 1.110 398 F HN 0.219 nan 8.300 nan 0.000 0.570 399 K N 1.611 122.131 120.400 0.199 0.000 2.117 399 K HA 0.117 4.436 4.320 -0.001 0.000 0.240 399 K C 1.275 177.938 176.600 0.106 0.000 1.031 399 K CA -0.441 55.925 56.287 0.132 0.000 0.909 399 K CB 0.418 32.951 32.500 0.055 0.000 1.097 399 K HN 0.646 nan 8.250 nan 0.000 0.492 400 E N 0.813 121.042 120.200 0.047 0.000 2.097 400 E HA -0.292 4.057 4.350 -0.001 0.000 0.196 400 E C 1.587 178.088 176.600 -0.164 0.000 1.000 400 E CA 1.727 58.089 56.400 -0.063 0.000 0.804 400 E CB -0.050 29.600 29.700 -0.083 0.000 0.740 400 E HN 0.623 nan 8.360 nan 0.000 0.454 401 A N 0.621 123.388 122.820 -0.088 0.000 1.933 401 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 401 A C 1.914 179.483 177.584 -0.024 0.000 1.175 401 A CA 1.751 53.739 52.037 -0.082 0.000 0.628 401 A CB -0.454 18.521 19.000 -0.042 0.000 0.814 401 A HN 0.359 nan 8.150 nan 0.000 0.444 402 E N -0.458 119.772 120.200 0.051 0.000 2.112 402 E HA -0.041 4.309 4.350 -0.001 0.000 0.190 402 E C 1.876 178.625 176.600 0.248 0.000 0.979 402 E CA 0.757 57.259 56.400 0.169 0.000 0.814 402 E CB -0.204 29.595 29.700 0.165 0.000 0.762 402 E HN 0.600 nan 8.360 nan 0.000 0.460 403 L N 1.076 122.406 121.223 0.178 0.000 2.046 403 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 403 L C 2.323 179.203 176.870 0.016 0.000 1.077 403 L CA 1.326 56.238 54.840 0.120 0.000 0.747 403 L CB -0.226 41.960 42.059 0.213 0.000 0.896 403 L HN 0.004 nan 8.230 nan 0.000 0.432 404 K N -0.397 119.888 120.400 -0.191 0.000 2.057 404 K HA -0.223 4.096 4.320 -0.001 0.000 0.207 404 K C 1.791 178.365 176.600 -0.044 0.000 1.049 404 K CA 1.696 57.853 56.287 -0.217 0.000 0.931 404 K CB -0.220 32.072 32.500 -0.345 0.000 0.714 404 K HN 0.222 nan 8.250 nan 0.000 0.440 405 D N 1.035 121.444 120.400 0.015 0.000 2.097 405 D HA -0.181 4.459 4.640 -0.001 0.000 0.195 405 D C 1.826 178.198 176.300 0.119 0.000 0.989 405 D CA 0.781 54.841 54.000 0.099 0.000 0.827 405 D CB 0.000 40.906 40.800 0.176 0.000 0.966 405 D HN 0.017 nan 8.370 nan 0.000 0.456 406 L N -0.039 121.206 121.223 0.037 0.000 2.017 406 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 406 L C 2.150 178.888 176.870 -0.221 0.000 1.073 406 L CA 1.495 56.134 54.840 -0.336 0.000 0.745 406 L CB -0.967 40.752 42.059 -0.566 0.000 0.894 406 L HN 0.212 nan 8.230 nan 0.000 0.432 407 L N -0.929 120.229 121.223 -0.108 0.000 2.017 407 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 407 L C 2.316 179.151 176.870 -0.058 0.000 1.073 407 L CA 1.895 56.695 54.840 -0.067 0.000 0.745 407 L CB -0.957 41.132 42.059 0.050 0.000 0.894 407 L HN 0.422 nan 8.230 nan 0.000 0.432 408 L N -0.651 120.551 121.223 -0.034 0.000 2.017 408 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 408 L C 2.482 179.289 176.870 -0.105 0.000 1.073 408 L CA 1.768 56.584 54.840 -0.039 0.000 0.745 408 L CB -0.747 41.304 42.059 -0.013 0.000 0.894 408 L HN 0.429 nan 8.230 nan 0.000 0.432 409 Q N -1.176 118.547 119.800 -0.127 0.000 2.020 409 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 409 Q C 2.145 177.980 176.000 -0.274 0.000 0.982 409 Q CA 1.999 57.597 55.803 -0.342 0.000 0.838 409 Q CB -0.314 28.390 28.738 -0.057 0.000 0.899 409 Q HN 0.461 nan 8.270 nan 0.000 0.423 410 V N 0.538 120.379 119.914 -0.123 0.000 2.427 410 V HA -0.175 3.945 4.120 -0.001 0.000 0.248 410 V C 2.260 178.292 176.094 -0.103 0.000 1.051 410 V CA 1.821 64.067 62.300 -0.090 0.000 1.048 410 V CB -1.218 30.520 31.823 -0.142 0.000 0.666 410 V HN 0.521 nan 8.190 nan 0.000 0.456 411 G N 0.125 108.863 108.800 -0.103 0.000 2.469 411 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.219 411 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.219 411 G C 1.756 176.612 174.900 -0.073 0.000 1.150 411 G CA 0.874 45.925 45.100 -0.083 0.000 0.763 411 G HN 0.441 nan 8.290 nan 0.000 0.561 412 R N 0.075 120.539 120.500 -0.060 0.000 2.081 412 R HA -0.042 4.298 4.340 -0.001 0.000 0.235 412 R C 2.942 179.222 176.300 -0.033 0.000 1.131 412 R CA 1.053 57.165 56.100 0.021 0.000 0.960 412 R CB -0.676 29.683 30.300 0.099 0.000 0.856 412 R HN 0.366 nan 8.270 nan 0.000 0.436 413 G N 1.265 110.064 108.800 -0.002 0.000 2.446 413 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.217 413 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.217 413 G C 1.262 176.088 174.900 -0.124 0.000 1.168 413 G CA 0.619 45.687 45.100 -0.054 0.000 0.771 413 G HN 0.065 nan 8.290 nan 0.000 0.551 414 L N 0.280 121.398 121.223 -0.174 0.000 2.083 414 L HA 0.031 4.371 4.340 -0.001 0.000 0.209 414 L C 2.789 179.392 176.870 -0.445 0.000 1.083 414 L CA 1.609 56.224 54.840 -0.375 0.000 0.752 414 L CB -0.624 41.196 42.059 -0.399 0.000 0.899 414 L HN 0.212 nan 8.230 nan 0.000 0.433 415 R N -1.508 118.865 120.500 -0.210 0.000 2.081 415 R HA -0.246 4.094 4.340 -0.001 0.000 0.235 415 R C 2.464 178.751 176.300 -0.022 0.000 1.131 415 R CA 1.579 57.629 56.100 -0.083 0.000 0.960 415 R CB -0.449 29.851 30.300 0.000 0.000 0.856 415 R HN 0.354 nan 8.270 nan 0.000 0.436 416 Y N 1.266 121.424 120.300 -0.237 0.000 2.114 416 Y HA -0.178 4.371 4.550 -0.001 0.000 0.284 416 Y C 1.955 177.792 175.900 -0.106 0.000 1.143 416 Y CA 1.779 59.749 58.100 -0.217 0.000 1.135 416 Y CB -0.365 37.767 38.460 -0.547 0.000 0.980 416 Y HN 0.000 nan 8.280 nan 0.000 0.499 417 I N -0.289 120.193 120.570 -0.146 0.000 2.163 417 I HA -0.407 3.763 4.170 -0.001 0.000 0.243 417 I C 2.307 178.421 176.117 -0.006 0.000 1.085 417 I CA 2.054 63.267 61.300 -0.145 0.000 1.347 417 I CB -0.689 37.305 38.000 -0.011 0.000 1.044 417 I HN 0.376 nan 8.210 nan 0.000 0.408 418 H N -0.151 118.885 119.070 -0.057 0.000 2.421 418 H HA -0.124 4.432 4.556 -0.001 0.000 0.298 418 H C 2.512 177.812 175.328 -0.046 0.000 1.087 418 H CA 1.170 57.198 56.048 -0.034 0.000 1.330 418 H CB 0.029 29.791 29.762 0.000 0.000 1.388 418 H HN 0.407 nan 8.280 nan 0.000 0.526 419 S N 0.639 116.372 115.700 0.054 0.000 2.447 419 S HA -0.096 4.373 4.470 -0.001 0.000 0.233 419 S C 1.766 176.343 174.600 -0.038 0.000 1.006 419 S CA 0.696 58.905 58.200 0.015 0.000 0.957 419 S CB 0.003 63.219 63.200 0.027 0.000 0.773 419 S HN 0.243 nan 8.310 nan 0.000 0.507 420 M N 1.441 120.978 119.600 -0.105 0.000 2.568 420 M HA 0.311 4.790 4.480 -0.001 0.000 0.226 420 M C 0.551 176.811 176.300 -0.068 0.000 1.148 420 M CA 0.100 55.326 55.300 -0.123 0.000 1.007 420 M CB -1.077 31.383 32.600 -0.233 0.000 1.651 420 M HN 0.337 nan 8.290 nan 0.000 0.488 421 S N 0.964 116.644 115.700 -0.033 0.000 3.641 421 S HA -0.107 4.363 4.470 -0.001 0.000 0.346 421 S C -0.140 174.440 174.600 -0.033 0.000 1.074 421 S CA 0.383 58.566 58.200 -0.028 0.000 1.026 421 S CB -1.170 62.012 63.200 -0.031 0.000 0.908 421 S HN 0.340 nan 8.310 nan 0.000 0.479 422 L N 0.537 121.750 121.223 -0.016 0.000 2.309 422 L HA 0.899 5.238 4.340 -0.001 0.000 0.261 422 L C 0.102 177.004 176.870 0.053 0.000 1.021 422 L CA -0.841 53.994 54.840 -0.008 0.000 0.823 422 L CB 1.915 43.960 42.059 -0.023 0.000 1.366 422 L HN 0.191 nan 8.230 nan 0.000 0.423 423 V N -2.059 117.880 119.914 0.042 0.000 2.962 423 V HA 0.484 4.604 4.120 -0.001 0.000 0.313 423 V C 0.534 176.700 176.094 0.120 0.000 1.099 423 V CA -0.567 61.797 62.300 0.106 0.000 0.971 423 V CB 1.674 33.498 31.823 0.002 0.000 1.028 423 V HN 0.858 nan 8.190 nan 0.000 0.430 424 H N 3.450 122.581 119.070 0.102 0.000 2.329 424 H HA 0.152 4.707 4.556 -0.001 0.000 0.306 424 H C 1.353 176.711 175.328 0.051 0.000 1.062 424 H CA 2.073 58.156 56.048 0.058 0.000 1.364 424 H CB 0.184 29.973 29.762 0.045 0.000 1.409 424 H HN 0.604 nan 8.280 nan 0.000 0.519 425 M N -0.105 119.620 119.600 0.207 0.000 2.939 425 M HA -0.223 4.256 4.480 -0.001 0.000 0.194 425 M C -0.446 175.896 176.300 0.071 0.000 0.617 425 M CA 1.112 56.481 55.300 0.116 0.000 0.734 425 M CB -2.070 30.570 32.600 0.065 0.000 2.637 425 M HN 0.572 nan 8.290 nan 0.000 0.316 426 D N 0.279 120.824 120.400 0.241 0.000 3.118 426 D HA 0.322 4.961 4.640 -0.001 0.000 0.352 426 D C -0.360 175.978 176.300 0.064 0.000 1.498 426 D CA -0.143 53.870 54.000 0.021 0.000 0.759 426 D CB 0.532 41.127 40.800 -0.342 0.000 1.251 426 D HN 0.167 nan 8.370 nan 0.000 0.504 427 I N 2.417 122.972 120.570 -0.024 0.000 2.598 427 I HA 0.132 4.302 4.170 -0.001 0.000 0.284 427 I C 0.701 176.528 176.117 -0.483 0.000 1.140 427 I CA 0.750 61.864 61.300 -0.311 0.000 1.420 427 I CB -0.161 37.680 38.000 -0.265 0.000 1.387 427 I HN 0.240 nan 8.210 nan 0.000 0.553 428 K N 5.796 125.834 120.400 -0.604 0.000 2.711 428 K HA 0.413 4.733 4.320 -0.001 0.000 0.294 428 K C -2.910 173.325 176.600 -0.609 0.000 1.037 428 K CA -1.254 54.414 56.287 -1.030 0.000 0.858 428 K CB 0.762 32.483 32.500 -1.298 0.000 1.521 428 K HN -0.101 nan 8.250 nan 0.000 0.386 429 P HA -0.221 nan 4.420 nan 0.000 0.218 429 P C 1.078 178.188 177.300 -0.317 0.000 1.148 429 P CA 1.891 64.794 63.100 -0.328 0.000 0.822 429 P CB 0.065 31.648 31.700 -0.195 0.000 0.784 430 S N -2.212 113.324 115.700 -0.274 0.000 2.515 430 S HA -0.005 4.465 4.470 -0.001 0.000 0.231 430 S C 1.388 175.774 174.600 -0.358 0.000 0.987 430 S CA 0.654 58.713 58.200 -0.236 0.000 0.936 430 S CB -0.855 62.285 63.200 -0.100 0.000 0.766 430 S HN 0.077 nan 8.310 nan 0.000 0.528 431 N N 0.770 119.246 118.700 -0.373 0.000 2.203 431 N HA 0.408 5.147 4.740 -0.001 0.000 0.207 431 N C -0.636 174.595 175.510 -0.465 0.000 1.130 431 N CA 0.034 52.906 53.050 -0.296 0.000 0.861 431 N CB 0.435 38.897 38.487 -0.042 0.000 1.005 431 N HN 0.475 nan 8.380 nan 0.000 0.507 432 I N 0.679 120.859 120.570 -0.651 0.000 2.404 432 I HA 0.352 4.521 4.170 -0.001 0.000 0.293 432 I C -0.768 174.956 176.117 -0.655 0.000 0.992 432 I CA -0.681 60.355 61.300 -0.438 0.000 1.149 432 I CB 1.049 38.897 38.000 -0.253 0.000 1.315 432 I HN -0.243 nan 8.210 nan 0.000 0.446 433 F N 5.849 125.874 119.950 0.125 0.000 2.538 433 F HA 0.618 5.145 4.527 -0.000 0.000 0.325 433 F C 0.034 175.906 175.800 0.120 0.000 1.066 433 F CA -0.732 57.329 58.000 0.101 0.000 0.946 433 F CB 1.462 40.493 39.000 0.051 0.000 1.199 433 F HN 0.124 nan 8.300 nan 0.000 0.473 434 I N 1.161 121.870 120.570 0.231 0.000 2.474 434 I HA 0.478 4.648 4.170 -0.001 0.000 0.294 434 I C -0.210 175.896 176.117 -0.017 0.000 1.005 434 I CA -0.257 61.079 61.300 0.061 0.000 1.113 434 I CB 1.959 39.991 38.000 0.055 0.000 1.289 434 I HN 0.585 nan 8.210 nan 0.000 0.436 457 V N 1.624 121.457 119.914 -0.136 0.000 2.686 457 V HA 0.544 4.663 4.120 -0.001 0.000 0.295 457 V C -0.107 175.790 176.094 -0.327 0.000 1.055 457 V CA -0.344 61.797 62.300 -0.266 0.000 1.050 457 V CB 0.918 32.519 31.823 -0.371 0.000 0.984 457 V HN 0.650 nan 8.190 nan 0.000 0.482 458 M N 4.813 124.196 119.600 -0.362 0.000 2.259 458 M HA 0.547 5.027 4.480 -0.001 0.000 0.304 458 M C -1.183 174.952 176.300 -0.276 0.000 1.019 458 M CA -0.132 55.040 55.300 -0.213 0.000 0.922 458 M CB 1.661 34.207 32.600 -0.091 0.000 1.600 458 M HN 0.706 nan 8.290 nan 0.000 0.433 459 F N 2.380 122.454 119.950 0.207 0.000 2.421 459 F HA 0.522 5.048 4.527 -0.000 0.000 0.337 459 F C 0.359 176.304 175.800 0.241 0.000 1.105 459 F CA -0.451 57.655 58.000 0.177 0.000 1.049 459 F CB 1.439 40.510 39.000 0.119 0.000 1.139 459 F HN 0.345 nan 8.300 nan 0.000 0.479 460 K N 3.787 124.413 120.400 0.377 0.000 2.427 460 K HA 0.523 4.842 4.320 -0.001 0.000 0.252 460 K C -1.090 175.690 176.600 0.301 0.000 0.931 460 K CA -0.735 55.745 56.287 0.322 0.000 0.793 460 K CB 2.734 35.395 32.500 0.267 0.000 1.211 460 K HN 0.509 nan 8.250 nan 0.000 0.426 461 I N 2.225 122.940 120.570 0.242 0.000 2.471 461 I HA 0.187 4.356 4.170 -0.001 0.000 0.286 461 I C 0.815 177.126 176.117 0.324 0.000 1.079 461 I CA 0.260 61.661 61.300 0.168 0.000 1.398 461 I CB 0.937 38.979 38.000 0.070 0.000 1.403 461 I HN 0.746 nan 8.210 nan 0.000 0.530 462 G N 3.161 112.217 108.800 0.428 0.000 3.211 462 G HA2 0.322 4.281 3.960 -0.001 0.000 0.262 462 G HA3 0.322 4.281 3.960 -0.001 0.000 0.262 462 G C -0.746 174.450 174.900 0.494 0.000 1.352 462 G CA -0.365 45.055 45.100 0.533 0.000 1.004 462 G HN 0.607 nan 8.290 nan 0.000 0.559 463 D N -0.848 119.805 120.400 0.422 0.000 3.508 463 D HA -0.143 4.496 4.640 -0.001 0.000 0.232 463 D C 0.830 177.214 176.300 0.139 0.000 1.131 463 D CA 0.250 54.426 54.000 0.293 0.000 1.040 463 D CB -0.771 40.202 40.800 0.289 0.000 0.879 463 D HN 0.288 nan 8.370 nan 0.000 0.407 464 L N 1.369 122.605 121.223 0.020 0.000 2.653 464 L HA 0.208 4.548 4.340 -0.001 0.000 0.232 464 L C 2.434 179.214 176.870 -0.151 0.000 1.169 464 L CA 0.442 55.164 54.840 -0.197 0.000 0.951 464 L CB -0.026 41.808 42.059 -0.376 0.000 1.181 464 L HN 0.393 nan 8.230 nan 0.000 0.460 465 G N -1.303 107.476 108.800 -0.036 0.000 2.559 465 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.216 465 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.216 465 G C 1.198 176.018 174.900 -0.133 0.000 1.126 465 G CA 0.290 45.364 45.100 -0.042 0.000 0.778 465 G HN 0.526 nan 8.290 nan 0.000 0.543 466 H N -1.038 117.922 119.070 -0.183 0.000 2.755 466 H HA 0.221 4.777 4.556 -0.001 0.000 0.273 466 H C 0.315 175.534 175.328 -0.182 0.000 1.055 466 H CA -0.488 55.465 56.048 -0.157 0.000 1.191 466 H CB 1.026 30.714 29.762 -0.124 0.000 1.536 466 H HN 0.042 nan 8.280 nan 0.000 0.529 467 V N 2.175 122.009 119.914 -0.133 0.000 2.617 467 V HA -0.018 4.101 4.120 -0.001 0.000 0.304 467 V C 0.826 176.870 176.094 -0.083 0.000 1.040 467 V CA 1.043 63.268 62.300 -0.125 0.000 1.149 467 V CB 1.232 32.967 31.823 -0.146 0.000 0.914 467 V HN 0.312 nan 8.190 nan 0.000 0.487 468 T N 5.157 119.672 114.554 -0.064 0.000 2.816 468 T HA 0.409 4.759 4.350 -0.001 0.000 0.299 468 T C -0.404 174.264 174.700 -0.053 0.000 1.230 468 T CA -0.926 61.137 62.100 -0.062 0.000 1.007 468 T CB 1.274 70.091 68.868 -0.085 0.000 1.289 468 T HN 0.597 nan 8.240 nan 0.000 0.508 469 R N 1.677 122.147 120.500 -0.050 0.000 2.734 469 R HA 0.176 4.515 4.340 -0.001 0.000 0.266 469 R C 1.240 177.507 176.300 -0.055 0.000 1.044 469 R CA -0.375 55.697 56.100 -0.046 0.000 1.128 469 R CB -0.010 30.266 30.300 -0.040 0.000 1.010 469 R HN 0.587 nan 8.270 nan 0.000 0.461 470 I N 1.318 121.857 120.570 -0.052 0.000 2.454 470 I HA -0.165 4.005 4.170 -0.001 0.000 0.254 470 I C 0.899 176.986 176.117 -0.050 0.000 1.156 470 I CA 1.597 62.859 61.300 -0.063 0.000 1.433 470 I CB -0.192 37.765 38.000 -0.071 0.000 1.082 470 I HN 0.402 nan 8.210 nan 0.000 0.432 471 S N 0.113 115.790 115.700 -0.038 0.000 2.583 471 S HA 0.236 4.706 4.470 -0.001 0.000 0.239 471 S C 0.727 175.316 174.600 -0.019 0.000 0.966 471 S CA -0.303 57.882 58.200 -0.024 0.000 0.973 471 S CB -0.264 62.923 63.200 -0.021 0.000 0.794 471 S HN 0.315 nan 8.310 nan 0.000 0.463 472 S N 4.377 120.052 115.700 -0.041 0.000 2.549 472 S HA 0.104 4.574 4.470 -0.001 0.000 0.286 472 S C -1.105 173.483 174.600 -0.020 0.000 1.314 472 S CA -0.674 57.495 58.200 -0.050 0.000 1.062 472 S CB 0.664 63.804 63.200 -0.100 0.000 0.865 472 S HN 0.356 nan 8.310 nan 0.000 0.498 473 P HA 0.091 nan 4.420 nan 0.000 0.240 473 P C 0.063 177.448 177.300 0.142 0.000 1.190 473 P CA 0.583 63.752 63.100 0.114 0.000 0.781 473 P CB 0.161 31.901 31.700 0.066 0.000 0.931 474 Q N 0.179 119.971 119.800 -0.012 0.000 2.340 474 Q HA 0.670 5.009 4.340 -0.001 0.000 0.268 474 Q C -1.131 174.723 176.000 -0.243 0.000 1.031 474 Q CA -0.691 55.077 55.803 -0.059 0.000 0.804 474 Q CB 2.480 31.208 28.738 -0.017 0.000 1.286 474 Q HN -0.046 nan 8.270 nan 0.000 0.448 475 V N 0.861 120.559 119.914 -0.361 0.000 3.007 475 V HA 0.645 4.765 4.120 -0.001 0.000 0.311 475 V C -0.847 175.151 176.094 -0.159 0.000 1.120 475 V CA -0.953 61.138 62.300 -0.348 0.000 0.980 475 V CB 2.259 33.705 31.823 -0.629 0.000 1.033 475 V HN 0.976 nan 8.190 nan 0.000 0.429 476 E N 2.105 122.249 120.200 -0.093 0.000 2.146 476 E HA 0.311 4.660 4.350 -0.001 0.000 0.282 476 E C -0.233 176.433 176.600 0.109 0.000 0.989 476 E CA -0.354 56.036 56.400 -0.017 0.000 0.799 476 E CB 0.956 30.598 29.700 -0.096 0.000 1.088 476 E HN 0.565 nan 8.360 nan 0.000 0.397 477 E N 2.694 122.960 120.200 0.110 0.000 2.465 477 E HA 0.129 4.479 4.350 -0.001 0.000 0.260 477 E C 0.053 176.757 176.600 0.174 0.000 0.980 477 E CA 0.296 56.774 56.400 0.130 0.000 0.927 477 E CB 0.705 30.468 29.700 0.106 0.000 0.934 477 E HN 0.666 nan 8.360 nan 0.000 0.459 478 G N 3.066 111.912 108.800 0.076 0.000 2.535 478 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.282 478 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.282 478 G C -0.178 174.737 174.900 0.025 0.000 1.350 478 G CA -0.520 44.514 45.100 -0.111 0.000 1.039 478 G HN 0.602 nan 8.290 nan 0.000 0.509 479 D N -0.508 119.908 120.400 0.026 0.000 2.586 479 D HA -0.088 4.551 4.640 -0.001 0.000 0.234 479 D C 1.692 178.126 176.300 0.223 0.000 1.132 479 D CA 0.479 54.565 54.000 0.144 0.000 0.860 479 D CB 1.103 42.034 40.800 0.218 0.000 1.159 479 D HN 0.202 nan 8.370 nan 0.000 0.490 480 S N 4.109 119.910 115.700 0.168 0.000 2.402 480 S HA -0.200 4.269 4.470 -0.001 0.000 0.233 480 S C 1.750 176.543 174.600 0.322 0.000 1.030 480 S CA 1.176 59.488 58.200 0.187 0.000 1.003 480 S CB 0.093 63.313 63.200 0.034 0.000 0.813 480 S HN 0.531 nan 8.310 nan 0.000 0.477 481 R N -0.987 119.630 120.500 0.194 0.000 2.189 481 R HA 0.045 4.385 4.340 -0.001 0.000 0.223 481 R C 0.769 176.870 176.300 -0.331 0.000 1.092 481 R CA 1.276 57.343 56.100 -0.054 0.000 0.989 481 R CB -0.194 29.944 30.300 -0.271 0.000 0.876 481 R HN 0.486 nan 8.270 nan 0.000 0.457 482 F N -0.462 119.581 119.950 0.156 0.000 2.654 482 F HA 0.210 4.737 4.527 0.000 0.000 0.303 482 F C 0.127 176.095 175.800 0.281 0.000 1.099 482 F CA -0.713 57.385 58.000 0.162 0.000 1.270 482 F CB 0.403 39.443 39.000 0.067 0.000 1.024 482 F HN -0.109 nan 8.300 nan 0.000 0.548 483 L N 1.538 122.981 121.223 0.366 0.000 2.319 483 L HA 0.653 4.992 4.340 -0.001 0.000 0.280 483 L C 0.442 177.274 176.870 -0.063 0.000 1.099 483 L CA -0.652 54.327 54.840 0.231 0.000 0.828 483 L CB 0.231 42.462 42.059 0.285 0.000 1.150 483 L HN 0.100 nan 8.230 nan 0.000 0.442 484 A N 4.275 126.848 122.820 -0.411 0.000 2.407 484 A HA 0.147 4.467 4.320 -0.001 0.000 0.248 484 A C 1.198 178.572 177.584 -0.351 0.000 1.082 484 A CA 0.100 51.550 52.037 -0.979 0.000 0.785 484 A CB -0.084 18.398 19.000 -0.864 0.000 1.020 484 A HN 0.943 nan 8.150 nan 0.000 0.489 485 N N 0.623 119.124 118.700 -0.332 0.000 2.149 485 N HA -0.197 4.543 4.740 -0.001 0.000 0.188 485 N C 1.597 177.114 175.510 0.011 0.000 1.019 485 N CA 1.627 54.669 53.050 -0.014 0.000 0.857 485 N CB 0.026 38.507 38.487 -0.011 0.000 0.997 485 N HN 0.850 nan 8.380 nan 0.000 0.426 486 E N 0.830 120.999 120.200 -0.050 0.000 2.153 486 E HA -0.113 4.237 4.350 -0.001 0.000 0.194 486 E C 2.094 178.707 176.600 0.023 0.000 0.988 486 E CA 0.950 57.345 56.400 -0.008 0.000 0.811 486 E CB -0.589 29.114 29.700 0.005 0.000 0.746 486 E HN 0.200 nan 8.360 nan 0.000 0.466 487 V N 1.686 121.638 119.914 0.063 0.000 2.307 487 V HA -0.230 3.890 4.120 -0.001 0.000 0.245 487 V C 2.655 178.855 176.094 0.177 0.000 1.045 487 V CA 1.585 63.998 62.300 0.188 0.000 1.024 487 V CB -0.730 31.190 31.823 0.163 0.000 0.651 487 V HN 0.188 nan 8.190 nan 0.000 0.449 488 L N 0.309 121.607 121.223 0.126 0.000 2.081 488 L HA -0.206 4.133 4.340 -0.001 0.000 0.212 488 L C 2.243 179.151 176.870 0.063 0.000 1.080 488 L CA 1.948 56.854 54.840 0.110 0.000 0.754 488 L CB -0.626 41.518 42.059 0.142 0.000 0.893 488 L HN 0.283 nan 8.230 nan 0.000 0.433 489 Q N 0.320 120.141 119.800 0.035 0.000 2.482 489 Q HA -0.041 4.298 4.340 -0.001 0.000 0.209 489 Q C 0.290 176.223 176.000 -0.111 0.000 0.961 489 Q CA 0.534 56.326 55.803 -0.018 0.000 0.945 489 Q CB -0.145 28.585 28.738 -0.013 0.000 1.012 489 Q HN 0.640 nan 8.270 nan 0.000 0.515 490 E N 0.074 120.176 120.200 -0.164 0.000 2.957 490 E HA -0.168 4.181 4.350 -0.001 0.000 0.287 490 E C -0.189 175.867 176.600 -0.907 0.000 0.976 490 E CA 0.219 56.306 56.400 -0.522 0.000 0.907 490 E CB -1.272 28.259 29.700 -0.282 0.000 1.456 490 E HN 0.163 nan 8.360 nan 0.000 0.421 491 N N 0.507 118.866 118.700 -0.570 0.000 2.485 491 N HA 0.147 4.887 4.740 -0.001 0.000 0.243 491 N C -0.719 174.642 175.510 -0.248 0.000 0.987 491 N CA -0.081 52.734 53.050 -0.392 0.000 0.940 491 N CB 0.356 38.748 38.487 -0.157 0.000 1.122 491 N HN 0.185 nan 8.380 nan 0.000 0.509 492 Y N 1.355 121.625 120.300 -0.050 0.000 2.708 492 Y HA 0.090 4.640 4.550 -0.001 0.000 0.287 492 Y C 1.999 177.833 175.900 -0.110 0.000 1.145 492 Y CA -0.448 57.617 58.100 -0.057 0.000 1.249 492 Y CB 0.704 39.138 38.460 -0.043 0.000 1.152 492 Y HN 0.431 nan 8.280 nan 0.000 0.532 493 T N -0.661 113.842 114.554 -0.086 0.000 3.035 493 T HA -0.112 4.237 4.350 -0.001 0.000 0.268 493 T C 0.640 175.033 174.700 -0.512 0.000 1.109 493 T CA 1.196 63.099 62.100 -0.328 0.000 1.119 493 T CB -0.087 68.505 68.868 -0.461 0.000 0.900 493 T HN 0.380 nan 8.240 nan 0.000 0.503 494 H N 0.716 119.806 119.070 0.033 0.000 2.716 494 H HA 0.277 4.833 4.556 -0.001 0.000 0.230 494 H C 0.573 175.901 175.328 0.000 0.000 1.401 494 H CA -0.650 55.402 56.048 0.007 0.000 1.168 494 H CB 0.364 30.131 29.762 0.007 0.000 1.935 494 H HN 0.162 nan 8.280 nan 0.000 0.538 495 L N 1.673 122.933 121.223 0.062 0.000 2.051 495 L HA -0.103 4.236 4.340 -0.001 0.000 0.214 495 L C -0.510 176.340 176.870 -0.032 0.000 1.076 495 L CA 1.729 56.582 54.840 0.021 0.000 0.758 495 L CB -1.523 40.522 42.059 -0.024 0.000 0.890 495 L HN 0.283 nan 8.230 nan 0.000 0.433 496 P HA -0.161 nan 4.420 nan 0.000 0.218 496 P C 1.352 178.650 177.300 -0.004 0.000 1.148 496 P CA 1.153 64.034 63.100 -0.365 0.000 0.822 496 P CB 0.022 31.391 31.700 -0.551 0.000 0.784 497 K N -0.582 119.849 120.400 0.052 0.000 2.288 497 K HA 0.082 4.401 4.320 -0.001 0.000 0.201 497 K C 1.949 178.632 176.600 0.138 0.000 1.048 497 K CA 1.055 57.404 56.287 0.103 0.000 0.956 497 K CB -1.015 31.530 32.500 0.075 0.000 0.746 497 K HN 0.086 nan 8.250 nan 0.000 0.461 498 A N 1.738 124.625 122.820 0.112 0.000 1.930 498 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 498 A C 1.685 179.382 177.584 0.189 0.000 1.175 498 A CA 1.635 53.742 52.037 0.118 0.000 0.627 498 A CB -0.248 18.799 19.000 0.078 0.000 0.815 498 A HN 0.148 nan 8.150 nan 0.000 0.443 499 D N 0.023 120.535 120.400 0.187 0.000 2.144 499 D HA -0.098 4.542 4.640 -0.001 0.000 0.200 499 D C 1.902 178.297 176.300 0.158 0.000 0.978 499 D CA 0.787 54.904 54.000 0.195 0.000 0.833 499 D CB -0.190 40.789 40.800 0.298 0.000 0.961 499 D HN 0.337 nan 8.370 nan 0.000 0.470 500 I N 0.409 121.087 120.570 0.181 0.000 2.179 500 I HA -0.228 3.941 4.170 -0.001 0.000 0.242 500 I C 2.343 178.532 176.117 0.119 0.000 1.088 500 I CA 0.780 62.153 61.300 0.121 0.000 1.357 500 I CB -1.067 37.006 38.000 0.123 0.000 1.051 500 I HN -0.022 nan 8.210 nan 0.000 0.409 501 F N 2.064 122.026 119.950 0.019 0.000 2.095 501 F HA -0.255 4.271 4.527 -0.001 0.000 0.298 501 F C 2.538 178.346 175.800 0.014 0.000 1.104 501 F CA 2.045 60.044 58.000 -0.002 0.000 1.232 501 F CB -0.121 38.880 39.000 0.002 0.000 0.987 501 F HN 0.033 nan 8.300 nan 0.000 0.475 502 A N 0.497 123.509 122.820 0.320 0.000 1.930 502 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 502 A C 2.317 179.935 177.584 0.057 0.000 1.175 502 A CA 1.519 53.707 52.037 0.251 0.000 0.627 502 A CB -1.132 17.997 19.000 0.214 0.000 0.815 502 A HN 0.584 nan 8.150 nan 0.000 0.443 503 L N -0.709 120.501 121.223 -0.022 0.000 2.046 503 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 503 L C 2.892 179.686 176.870 -0.128 0.000 1.077 503 L CA 1.458 56.236 54.840 -0.102 0.000 0.747 503 L CB -0.487 41.517 42.059 -0.093 0.000 0.896 503 L HN 0.431 nan 8.230 nan 0.000 0.432 504 A N -0.220 122.506 122.820 -0.155 0.000 1.883 504 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 504 A C 2.009 179.451 177.584 -0.236 0.000 1.186 504 A CA 1.540 53.440 52.037 -0.228 0.000 0.624 504 A CB -0.673 18.152 19.000 -0.293 0.000 0.822 504 A HN 0.399 nan 8.150 nan 0.000 0.444 505 L N -0.181 120.902 121.223 -0.234 0.000 2.141 505 L HA -0.092 4.248 4.340 -0.001 0.000 0.209 505 L C 2.641 179.537 176.870 0.044 0.000 1.094 505 L CA 2.210 56.949 54.840 -0.167 0.000 0.763 505 L CB -1.708 40.222 42.059 -0.216 0.000 0.908 505 L HN 0.374 nan 8.230 nan 0.000 0.437 506 T N -0.846 113.763 114.554 0.091 0.000 2.720 506 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 506 T C 2.085 176.696 174.700 -0.149 0.000 1.037 506 T CA 1.475 63.562 62.100 -0.021 0.000 1.144 506 T CB -0.182 68.559 68.868 -0.212 0.000 0.864 506 T HN 0.107 nan 8.240 nan 0.000 0.444 507 V N 1.134 120.938 119.914 -0.182 0.000 2.427 507 V HA -0.119 4.000 4.120 -0.001 0.000 0.248 507 V C 2.618 178.603 176.094 -0.182 0.000 1.051 507 V CA 1.082 63.258 62.300 -0.208 0.000 1.048 507 V CB -0.616 31.111 31.823 -0.160 0.000 0.666 507 V HN 0.316 nan 8.190 nan 0.000 0.456 508 V N -0.896 118.914 119.914 -0.174 0.000 2.343 508 V HA -0.306 3.813 4.120 -0.001 0.000 0.247 508 V C 2.533 178.544 176.094 -0.139 0.000 1.051 508 V CA 2.301 64.502 62.300 -0.166 0.000 1.036 508 V CB -0.763 30.942 31.823 -0.196 0.000 0.654 508 V HN 0.649 nan 8.190 nan 0.000 0.451 509 C N 0.245 119.477 119.300 -0.112 0.000 2.429 509 C HA -0.103 4.356 4.460 -0.001 0.000 0.277 509 C C 3.085 178.005 174.990 -0.118 0.000 1.262 509 C CA 0.777 59.745 59.018 -0.083 0.000 1.733 509 C CB -1.393 26.343 27.740 -0.007 0.000 2.010 509 C HN 0.632 nan 8.230 nan 0.000 0.483 510 A N 0.306 122.986 122.820 -0.233 0.000 2.019 510 A HA 0.108 4.427 4.320 -0.001 0.000 0.219 510 A C 2.220 179.736 177.584 -0.113 0.000 1.164 510 A CA 1.810 53.610 52.037 -0.394 0.000 0.644 510 A CB -0.615 17.826 19.000 -0.931 0.000 0.805 510 A HN 0.612 nan 8.150 nan 0.000 0.449 511 A N -1.920 120.853 122.820 -0.080 0.000 2.206 511 A HA 0.394 4.714 4.320 -0.001 0.000 0.211 511 A C 1.697 179.209 177.584 -0.120 0.000 1.158 511 A CA 1.326 53.368 52.037 0.009 0.000 0.761 511 A CB -0.720 18.270 19.000 -0.016 0.000 0.801 511 A HN 1.824 nan 8.150 nan 0.000 0.473 512 G N -2.484 106.183 108.800 -0.222 0.000 2.154 512 G HA2 0.199 4.159 3.960 -0.001 0.000 0.186 512 G HA3 0.199 4.159 3.960 -0.001 0.000 0.186 512 G C 0.378 175.049 174.900 -0.382 0.000 1.000 512 G CA 0.085 44.797 45.100 -0.646 0.000 0.664 512 G HN 1.431 nan 8.290 nan 0.000 0.513 513 A N 0.151 122.857 122.820 -0.190 0.000 2.448 513 A HA 0.552 4.872 4.320 -0.001 0.000 0.239 513 A C 0.812 178.383 177.584 -0.021 0.000 1.080 513 A CA 0.144 52.110 52.037 -0.117 0.000 0.779 513 A CB 0.331 19.258 19.000 -0.122 0.000 1.026 513 A HN 0.326 nan 8.150 nan 0.000 0.499 514 E N 0.575 120.777 120.200 0.002 0.000 2.422 514 E HA 0.152 4.502 4.350 -0.001 0.000 0.260 514 E C -2.092 174.468 176.600 -0.066 0.000 1.108 514 E CA -1.159 55.259 56.400 0.030 0.000 0.943 514 E CB -0.385 29.328 29.700 0.021 0.000 0.961 514 E HN 0.355 nan 8.360 nan 0.000 0.443 515 P HA -0.004 nan 4.420 nan 0.000 0.265 515 P C -0.265 176.970 177.300 -0.108 0.000 1.193 515 P CA 0.325 63.350 63.100 -0.125 0.000 0.765 515 P CB 0.330 31.948 31.700 -0.138 0.000 0.823 516 L N 5.534 126.670 121.223 -0.145 0.000 2.439 516 L HA 0.269 4.608 4.340 -0.001 0.000 0.269 516 L C -1.502 175.304 176.870 -0.106 0.000 1.179 516 L CA -1.787 52.942 54.840 -0.184 0.000 0.828 516 L CB -0.014 41.821 42.059 -0.375 0.000 1.106 516 L HN 0.299 nan 8.230 nan 0.000 0.467 517 P HA 0.159 nan 4.420 nan 0.000 0.275 517 P C -0.347 177.034 177.300 0.135 0.000 1.227 517 P CA -0.364 62.759 63.100 0.038 0.000 0.781 517 P CB 1.075 32.818 31.700 0.072 0.000 0.906 518 R N 1.539 122.082 120.500 0.071 0.000 2.223 518 R HA 0.069 4.408 4.340 -0.001 0.000 0.198 518 R C 0.341 176.542 176.300 -0.166 0.000 0.984 518 R CA 0.694 56.807 56.100 0.022 0.000 1.018 518 R CB -0.013 30.271 30.300 -0.027 0.000 0.945 518 R HN 0.708 nan 8.270 nan 0.000 0.479 519 N N -2.178 116.439 118.700 -0.139 0.000 3.427 519 N HA 0.341 5.081 4.740 -0.001 0.000 0.313 519 N C -0.332 175.153 175.510 -0.042 0.000 1.491 519 N CA -0.207 52.641 53.050 -0.337 0.000 0.870 519 N CB 0.252 38.549 38.487 -0.317 0.000 1.763 519 N HN 0.030 nan 8.380 nan 0.000 0.502 520 G N -0.788 107.997 108.800 -0.024 0.000 2.725 520 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.220 520 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.220 520 G C -0.370 174.666 174.900 0.227 0.000 1.357 520 G CA 0.364 45.525 45.100 0.100 0.000 0.866 520 G HN 0.703 nan 8.290 nan 0.000 0.548 521 D N 0.085 120.593 120.400 0.179 0.000 2.123 521 D HA -0.091 4.549 4.640 -0.001 0.000 0.196 521 D C 2.533 178.933 176.300 0.167 0.000 0.992 521 D CA 1.865 55.977 54.000 0.187 0.000 0.833 521 D CB -0.101 40.760 40.800 0.101 0.000 0.954 521 D HN 0.624 nan 8.370 nan 0.000 0.455 522 Q N -0.909 118.961 119.800 0.117 0.000 2.167 522 Q HA -0.132 4.208 4.340 -0.001 0.000 0.202 522 Q C 2.003 178.045 176.000 0.071 0.000 0.970 522 Q CA 0.676 56.519 55.803 0.067 0.000 0.855 522 Q CB -0.093 28.662 28.738 0.030 0.000 0.911 522 Q HN 0.398 nan 8.270 nan 0.000 0.438 523 W N 1.025 122.275 121.300 -0.083 0.000 2.355 523 W HA -0.189 4.470 4.660 -0.002 0.000 0.309 523 W C 2.047 178.463 176.519 -0.170 0.000 1.206 523 W CA 1.491 58.740 57.345 -0.160 0.000 1.284 523 W CB -0.065 29.246 29.460 -0.248 0.000 1.145 523 W HN 0.216 nan 8.180 nan 0.000 0.502 524 H N -0.358 118.922 119.070 0.351 0.000 2.387 524 H HA -0.146 4.409 4.556 -0.001 0.000 0.299 524 H C 1.834 177.158 175.328 -0.007 0.000 1.090 524 H CA 1.949 58.114 56.048 0.195 0.000 1.332 524 H CB -0.631 29.263 29.762 0.220 0.000 1.386 524 H HN 0.258 nan 8.280 nan 0.000 0.516 525 E N 1.098 121.352 120.200 0.089 0.000 2.077 525 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 525 E C 2.316 178.870 176.600 -0.078 0.000 0.989 525 E CA 0.768 57.171 56.400 0.005 0.000 0.800 525 E CB -0.320 29.380 29.700 0.001 0.000 0.746 525 E HN 0.403 nan 8.360 nan 0.000 0.452 526 I N -0.000 120.479 120.570 -0.150 0.000 2.286 526 I HA -0.227 3.943 4.170 -0.001 0.000 0.248 526 I C 2.063 178.081 176.117 -0.166 0.000 1.115 526 I CA 0.818 61.998 61.300 -0.201 0.000 1.392 526 I CB -0.127 37.695 38.000 -0.296 0.000 1.065 526 I HN 0.005 nan 8.210 nan 0.000 0.418 527 R N 0.610 120.971 120.500 -0.232 0.000 2.285 527 R HA -0.067 4.272 4.340 -0.001 0.000 0.213 527 R C 1.816 178.071 176.300 -0.076 0.000 1.068 527 R CA 0.671 56.665 56.100 -0.176 0.000 1.004 527 R CB -0.386 29.700 30.300 -0.357 0.000 0.873 527 R HN 0.322 nan 8.270 nan 0.000 0.467 528 Q N -0.848 118.910 119.800 -0.070 0.000 2.444 528 Q HA 0.200 4.540 4.340 -0.001 0.000 0.206 528 Q C 0.648 176.577 176.000 -0.118 0.000 0.948 528 Q CA 0.785 56.546 55.803 -0.070 0.000 0.946 528 Q CB 0.403 29.113 28.738 -0.047 0.000 1.027 528 Q HN 0.431 nan 8.270 nan 0.000 0.513 529 G N 1.278 110.010 108.800 -0.113 0.000 2.130 529 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.216 529 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.216 529 G C -0.221 174.595 174.900 -0.139 0.000 0.999 529 G CA -0.424 44.590 45.100 -0.143 0.000 0.686 529 G HN 0.073 nan 8.290 nan 0.000 0.515 530 R N 0.270 120.694 120.500 -0.127 0.000 2.255 530 R HA 0.436 4.776 4.340 -0.001 0.000 0.326 530 R C 0.330 176.542 176.300 -0.145 0.000 0.986 530 R CA -0.950 55.079 56.100 -0.119 0.000 0.847 530 R CB 1.327 31.572 30.300 -0.093 0.000 1.111 530 R HN 0.201 nan 8.270 nan 0.000 0.452 531 L N 5.098 126.231 121.223 -0.150 0.000 2.416 531 L HA 0.269 4.609 4.340 -0.001 0.000 0.272 531 L C -1.743 175.037 176.870 -0.151 0.000 1.161 531 L CA -1.358 53.377 54.840 -0.176 0.000 0.845 531 L CB 0.519 42.472 42.059 -0.177 0.000 1.119 531 L HN 0.322 nan 8.230 nan 0.000 0.464 532 P HA 0.101 nan 4.420 nan 0.000 0.270 532 P C -0.466 176.764 177.300 -0.117 0.000 1.223 532 P CA -0.343 62.676 63.100 -0.135 0.000 0.785 532 P CB 0.366 31.972 31.700 -0.155 0.000 0.923 533 R N 1.977 122.422 120.500 -0.092 0.000 2.570 533 R HA 0.194 4.534 4.340 -0.001 0.000 0.277 533 R C -0.658 175.586 176.300 -0.093 0.000 1.039 533 R CA 0.234 56.286 56.100 -0.079 0.000 1.065 533 R CB -0.269 29.995 30.300 -0.059 0.000 0.964 533 R HN 0.424 nan 8.270 nan 0.000 0.428 534 I N 7.098 127.615 120.570 -0.089 0.000 2.418 534 I HA 0.266 4.436 4.170 -0.001 0.000 0.287 534 I C -1.526 174.542 176.117 -0.082 0.000 1.008 534 I CA -2.318 58.920 61.300 -0.103 0.000 1.104 534 I CB 2.428 40.377 38.000 -0.086 0.000 1.264 534 I HN 0.626 nan 8.210 nan 0.000 0.438 535 P HA 0.037 nan 4.420 nan 0.000 0.254 535 P C -1.032 176.293 177.300 0.041 0.000 1.631 535 P CA 0.152 63.215 63.100 -0.062 0.000 0.861 535 P CB -0.113 31.497 31.700 -0.150 0.000 1.663 536 Q N -2.177 117.648 119.800 0.042 0.000 2.575 536 Q HA 0.472 4.811 4.340 -0.001 0.000 0.290 536 Q C -1.611 174.425 176.000 0.059 0.000 0.963 536 Q CA -1.157 54.698 55.803 0.088 0.000 0.783 536 Q CB 1.032 29.860 28.738 0.150 0.000 1.467 536 Q HN -0.258 nan 8.270 nan 0.000 0.402 537 V N 2.309 122.259 119.914 0.061 0.000 2.461 537 V HA 0.370 4.489 4.120 -0.001 0.000 0.275 537 V C -0.233 175.903 176.094 0.070 0.000 1.047 537 V CA -0.265 62.065 62.300 0.051 0.000 0.955 537 V CB 0.601 32.448 31.823 0.040 0.000 0.988 537 V HN 0.556 nan 8.190 nan 0.000 0.471 538 L N 4.073 125.343 121.223 0.078 0.000 2.342 538 L HA 0.542 4.882 4.340 -0.001 0.000 0.271 538 L C 0.628 177.566 176.870 0.112 0.000 1.008 538 L CA -0.598 54.321 54.840 0.131 0.000 0.818 538 L CB 2.376 44.550 42.059 0.190 0.000 1.296 538 L HN 0.757 nan 8.230 nan 0.000 0.427 539 S N 0.643 116.422 115.700 0.131 0.000 2.558 539 S HA -0.022 4.448 4.470 -0.001 0.000 0.287 539 S C 0.696 175.357 174.600 0.102 0.000 1.321 539 S CA -0.211 58.049 58.200 0.101 0.000 1.048 539 S CB 0.882 64.138 63.200 0.093 0.000 0.844 539 S HN 0.735 nan 8.310 nan 0.000 0.512 540 Q N 0.851 120.689 119.800 0.064 0.000 2.170 540 Q HA -0.196 4.143 4.340 -0.001 0.000 0.203 540 Q C 2.176 178.208 176.000 0.053 0.000 0.976 540 Q CA 1.810 57.639 55.803 0.043 0.000 0.858 540 Q CB -0.174 28.582 28.738 0.030 0.000 0.907 540 Q HN 0.973 nan 8.270 nan 0.000 0.433 541 E N -0.099 120.151 120.200 0.082 0.000 2.106 541 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 541 E C 1.611 178.286 176.600 0.124 0.000 0.984 541 E CA 0.723 57.182 56.400 0.099 0.000 0.806 541 E CB -0.023 29.743 29.700 0.111 0.000 0.750 541 E HN 0.269 nan 8.360 nan 0.000 0.458 542 F N 1.240 121.173 119.950 -0.029 0.000 2.163 542 F HA -0.075 4.452 4.527 -0.001 0.000 0.297 542 F C 2.255 178.012 175.800 -0.071 0.000 1.094 542 F CA 1.618 59.582 58.000 -0.061 0.000 1.290 542 F CB -0.728 38.246 39.000 -0.043 0.000 1.017 542 F HN -0.058 nan 8.300 nan 0.000 0.483 543 T N 0.378 114.858 114.554 -0.124 0.000 2.720 543 T HA -0.207 4.142 4.350 -0.001 0.000 0.268 543 T C 1.771 176.357 174.700 -0.190 0.000 1.037 543 T CA 1.882 63.852 62.100 -0.216 0.000 1.144 543 T CB -0.309 68.505 68.868 -0.091 0.000 0.864 543 T HN 0.375 nan 8.240 nan 0.000 0.444 544 E N 0.448 120.589 120.200 -0.099 0.000 2.110 544 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 544 E C 2.139 178.678 176.600 -0.102 0.000 0.988 544 E CA 0.780 57.138 56.400 -0.070 0.000 0.804 544 E CB -0.237 29.457 29.700 -0.010 0.000 0.745 544 E HN 0.262 nan 8.360 nan 0.000 0.458 545 L N 1.019 122.149 121.223 -0.155 0.000 2.027 545 L HA -0.155 4.184 4.340 -0.001 0.000 0.206 545 L C 2.044 178.762 176.870 -0.253 0.000 1.074 545 L CA 1.547 56.255 54.840 -0.219 0.000 0.745 545 L CB -0.384 41.478 42.059 -0.327 0.000 0.898 545 L HN 0.096 nan 8.230 nan 0.000 0.433 546 L N -0.396 120.596 121.223 -0.384 0.000 2.042 546 L HA -0.264 4.075 4.340 -0.001 0.000 0.210 546 L C 2.688 179.406 176.870 -0.252 0.000 1.076 546 L CA 1.794 56.411 54.840 -0.371 0.000 0.749 546 L CB -0.663 41.102 42.059 -0.490 0.000 0.893 546 L HN 0.339 nan 8.230 nan 0.000 0.432 547 K N -0.198 120.080 120.400 -0.203 0.000 2.057 547 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 547 K C 2.069 178.630 176.600 -0.067 0.000 1.049 547 K CA 1.273 57.477 56.287 -0.137 0.000 0.931 547 K CB -0.095 32.345 32.500 -0.101 0.000 0.714 547 K HN 0.096 nan 8.250 nan 0.000 0.440 548 V N 1.033 120.925 119.914 -0.036 0.000 2.626 548 V HA -0.180 3.940 4.120 -0.001 0.000 0.252 548 V C 1.878 177.995 176.094 0.039 0.000 1.067 548 V CA 1.443 63.769 62.300 0.043 0.000 1.081 548 V CB -0.226 31.619 31.823 0.037 0.000 0.686 548 V HN 0.395 nan 8.190 nan 0.000 0.468 549 M N 0.019 119.595 119.600 -0.039 0.000 2.460 549 M HA 0.007 4.487 4.480 -0.001 0.000 0.263 549 M C 1.499 177.791 176.300 -0.014 0.000 1.071 549 M CA 1.652 56.930 55.300 -0.035 0.000 1.096 549 M CB -0.177 32.359 32.600 -0.105 0.000 1.408 549 M HN 0.544 nan 8.290 nan 0.000 0.463 550 I N -3.779 116.757 120.570 -0.057 0.000 3.877 550 I HA 0.212 4.382 4.170 -0.001 0.000 0.332 550 I C 0.565 176.769 176.117 0.146 0.000 1.525 550 I CA -0.622 60.663 61.300 -0.025 0.000 1.146 550 I CB -0.416 37.350 38.000 -0.390 0.000 1.137 550 I HN 0.017 nan 8.210 nan 0.000 0.424 551 H N 4.016 123.121 119.070 0.058 0.000 2.928 551 H HA 0.120 4.676 4.556 -0.000 0.000 0.338 551 H C -1.613 173.753 175.328 0.062 0.000 1.047 551 H CA -0.766 55.305 56.048 0.038 0.000 1.435 551 H CB 1.493 31.262 29.762 0.012 0.000 1.428 551 H HN 0.082 nan 8.280 nan 0.000 0.590 552 P HA -0.121 nan 4.420 nan 0.000 0.221 552 P C 0.074 177.472 177.300 0.163 0.000 1.145 552 P CA 1.149 64.274 63.100 0.042 0.000 0.795 552 P CB 0.203 31.869 31.700 -0.055 0.000 0.775 553 D N -0.928 119.717 120.400 0.409 0.000 2.396 553 D HA 0.112 4.752 4.640 -0.001 0.000 0.225 553 D C -1.697 174.649 176.300 0.076 0.000 1.121 553 D CA -2.567 51.546 54.000 0.188 0.000 0.853 553 D CB 0.879 41.742 40.800 0.105 0.000 1.043 553 D HN -0.062 nan 8.370 nan 0.000 0.500 554 P HA -0.117 nan 4.420 nan 0.000 0.218 554 P C 0.743 177.955 177.300 -0.147 0.000 1.148 554 P CA 1.014 64.103 63.100 -0.019 0.000 0.822 554 P CB 0.323 32.036 31.700 0.022 0.000 0.784 555 E N -0.701 119.343 120.200 -0.260 0.000 2.268 555 E HA -0.125 4.225 4.350 -0.001 0.000 0.195 555 E C 1.958 178.446 176.600 -0.186 0.000 0.995 555 E CA 0.520 56.743 56.400 -0.295 0.000 0.836 555 E CB -0.202 29.329 29.700 -0.281 0.000 0.763 555 E HN 0.186 nan 8.360 nan 0.000 0.491 556 R N 0.884 121.266 120.500 -0.197 0.000 2.193 556 R HA 0.074 4.414 4.340 -0.001 0.000 0.213 556 R C 0.693 176.922 176.300 -0.118 0.000 1.055 556 R CA 0.327 56.283 56.100 -0.240 0.000 0.995 556 R CB -0.071 29.870 30.300 -0.599 0.000 0.893 556 R HN 0.123 nan 8.270 nan 0.000 0.459 557 R N 1.557 122.028 120.500 -0.050 0.000 2.582 557 R HA 0.164 4.503 4.340 -0.001 0.000 0.271 557 R C -2.200 174.105 176.300 0.008 0.000 1.078 557 R CA -1.685 54.423 56.100 0.013 0.000 1.127 557 R CB -0.132 30.204 30.300 0.061 0.000 1.038 557 R HN -0.057 nan 8.270 nan 0.000 0.500 558 P HA -0.005 nan 4.420 nan 0.000 0.271 558 P C -0.380 176.955 177.300 0.058 0.000 1.218 558 P CA -0.300 62.829 63.100 0.048 0.000 0.780 558 P CB 0.893 32.640 31.700 0.079 0.000 0.901 559 S N 1.389 117.124 115.700 0.060 0.000 2.596 559 S HA 0.289 4.759 4.470 -0.001 0.000 0.260 559 S C 1.546 176.204 174.600 0.096 0.000 1.336 559 S CA 0.063 58.316 58.200 0.088 0.000 0.993 559 S CB 0.100 63.348 63.200 0.079 0.000 0.923 559 S HN 0.504 nan 8.310 nan 0.000 0.567 560 A N 1.053 123.949 122.820 0.127 0.000 1.933 560 A HA -0.087 4.233 4.320 -0.001 0.000 0.218 560 A C 2.102 179.717 177.584 0.052 0.000 1.175 560 A CA 1.966 54.038 52.037 0.059 0.000 0.628 560 A CB -0.980 18.003 19.000 -0.030 0.000 0.814 560 A HN 0.941 nan 8.150 nan 0.000 0.444 561 M N 0.494 120.135 119.600 0.069 0.000 2.117 561 M HA -0.023 4.456 4.480 -0.001 0.000 0.262 561 M C 2.083 178.419 176.300 0.060 0.000 1.065 561 M CA 1.941 57.277 55.300 0.061 0.000 1.114 561 M CB -0.722 31.916 32.600 0.062 0.000 1.361 561 M HN 0.330 nan 8.290 nan 0.000 0.408 562 A N -0.185 122.673 122.820 0.064 0.000 1.930 562 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 562 A C 2.145 179.796 177.584 0.111 0.000 1.175 562 A CA 1.672 53.750 52.037 0.069 0.000 0.627 562 A CB -1.155 17.882 19.000 0.062 0.000 0.815 562 A HN 0.598 nan 8.150 nan 0.000 0.443 563 L N 0.672 121.957 121.223 0.104 0.000 1.994 563 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 563 L C 2.581 179.514 176.870 0.104 0.000 1.071 563 L CA 2.588 57.492 54.840 0.107 0.000 0.745 563 L CB -0.617 41.471 42.059 0.047 0.000 0.892 563 L HN 0.395 nan 8.230 nan 0.000 0.431 564 V N -3.000 116.955 119.914 0.069 0.000 2.594 564 V HA -0.147 3.973 4.120 -0.001 0.000 0.253 564 V C 2.050 178.187 176.094 0.073 0.000 1.069 564 V CA 1.557 63.893 62.300 0.059 0.000 1.082 564 V CB -1.008 30.842 31.823 0.045 0.000 0.680 564 V HN 0.376 nan 8.190 nan 0.000 0.469 565 K N -0.197 120.249 120.400 0.076 0.000 2.417 565 K HA 0.157 4.476 4.320 -0.001 0.000 0.196 565 K C 0.641 177.280 176.600 0.066 0.000 1.023 565 K CA -0.122 56.200 56.287 0.059 0.000 1.122 565 K CB -0.554 31.966 32.500 0.034 0.000 0.850 565 K HN 0.662 nan 8.250 nan 0.000 0.521 566 H N 1.332 120.417 119.070 0.025 0.000 2.848 566 H HA -0.011 4.545 4.556 -0.001 0.000 0.341 566 H C 1.199 176.544 175.328 0.028 0.000 1.060 566 H CA 0.554 56.619 56.048 0.028 0.000 1.444 566 H CB 1.223 31.008 29.762 0.037 0.000 1.446 566 H HN 0.109 nan 8.280 nan 0.000 0.583 567 S N 3.020 118.719 115.700 -0.002 0.000 2.383 567 S HA -0.184 4.285 4.470 -0.001 0.000 0.229 567 S C 2.169 176.883 174.600 0.191 0.000 1.030 567 S CA 1.217 59.462 58.200 0.075 0.000 1.002 567 S CB -0.756 62.441 63.200 -0.006 0.000 0.829 567 S HN 0.457 nan 8.310 nan 0.000 0.467 568 V N 1.267 121.427 119.914 0.411 0.000 2.594 568 V HA 0.125 4.244 4.120 -0.001 0.000 0.253 568 V C 0.956 177.111 176.094 0.102 0.000 1.069 568 V CA 1.178 63.609 62.300 0.217 0.000 1.082 568 V CB -0.553 31.379 31.823 0.182 0.000 0.680 568 V HN 0.492 nan 8.190 nan 0.000 0.469 569 L N 0.000 121.298 121.223 0.125 0.000 2.949 569 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 569 L CA 0.000 54.871 54.840 0.052 0.000 0.813 569 L CB 0.000 42.096 42.059 0.061 0.000 0.961 569 L HN 0.000 nan 8.230 nan 0.000 0.502