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 2z2w_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 FALALTVVXA AGAEPLPRNG DQWHEIRQGR LPRIPQVLSQ DATA SEQUENCE EFTELLKVMI HPDPERRPSA MALVKHSVLL S 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 0.000 176.324 176.300 0.041 0.000 1.140 291 M CA 0.000 55.322 55.300 0.037 0.000 0.988 291 M CB 0.000 nan 32.600 nan 0.000 1.302 292 K N 0.810 121.236 120.400 0.042 0.000 4.361 292 K HA 0.278 4.597 4.320 -0.001 0.000 0.294 292 K C 0.248 176.884 176.600 0.060 0.000 0.970 292 K CA 1.764 58.075 56.287 0.040 0.000 0.913 292 K CB -3.163 29.347 32.500 0.018 0.000 1.583 292 K HN 2.650 nan 8.250 nan 0.000 0.438 293 S N -0.319 115.442 115.700 0.101 0.000 2.593 293 S HA 0.434 4.903 4.470 -0.001 0.000 0.269 293 S C 1.313 175.995 174.600 0.136 0.000 1.334 293 S CA 0.021 58.313 58.200 0.152 0.000 1.015 293 S CB 1.639 64.981 63.200 0.237 0.000 0.912 293 S HN 0.887 nan 8.310 nan 0.000 0.541 294 R N 0.337 120.907 120.500 0.117 0.000 2.113 294 R HA -0.259 4.081 4.340 -0.001 0.000 0.244 294 R C 2.032 178.448 176.300 0.193 0.000 1.142 294 R CA 2.126 58.225 56.100 -0.002 0.000 0.953 294 R CB -0.900 29.217 30.300 -0.305 0.000 0.860 294 R HN 0.850 nan 8.270 nan 0.000 0.438 295 Y N 1.102 121.618 120.300 0.360 0.000 2.151 295 Y HA -0.250 4.300 4.550 -0.001 0.000 0.284 295 Y C 2.176 178.268 175.900 0.320 0.000 1.166 295 Y CA 2.432 60.828 58.100 0.493 0.000 1.163 295 Y CB -0.509 38.161 38.460 0.351 0.000 0.974 295 Y HN 0.116 nan 8.280 nan 0.000 0.511 296 T N -1.241 113.405 114.554 0.154 0.000 2.851 296 T HA -0.100 4.250 4.350 -0.001 0.000 0.262 296 T C 1.784 176.464 174.700 -0.035 0.000 1.043 296 T CA 1.751 63.849 62.100 -0.002 0.000 1.140 296 T CB -0.419 68.488 68.868 0.064 0.000 0.872 296 T HN 0.341 nan 8.240 nan 0.000 0.446 297 T N 1.335 115.875 114.554 -0.023 0.000 2.857 297 T HA -0.032 4.318 4.350 -0.001 0.000 0.266 297 T C 1.894 176.491 174.700 -0.172 0.000 1.048 297 T CA 1.077 63.129 62.100 -0.079 0.000 1.139 297 T CB -0.027 68.796 68.868 -0.075 0.000 0.874 297 T HN 0.496 nan 8.240 nan 0.000 0.455 298 E N -0.878 119.171 120.200 -0.251 0.000 2.276 298 E HA 0.092 4.442 4.350 -0.001 0.000 0.193 298 E C -0.529 175.578 176.600 -0.822 0.000 0.983 298 E CA 0.224 56.270 56.400 -0.589 0.000 0.861 298 E CB 0.312 29.535 29.700 -0.795 0.000 0.817 298 E HN 0.370 nan 8.360 nan 0.000 0.485 299 F N -0.391 119.453 119.950 -0.176 0.000 2.561 299 F HA 0.331 4.858 4.527 -0.001 0.000 0.321 299 F C -0.200 175.497 175.800 -0.172 0.000 1.065 299 F CA -1.196 56.694 58.000 -0.183 0.000 0.934 299 F CB 1.341 40.190 39.000 -0.252 0.000 1.215 299 F HN -0.067 nan 8.300 nan 0.000 0.471 300 H N 1.353 120.419 119.070 -0.006 0.000 2.556 300 H HA 0.212 4.767 4.556 -0.001 0.000 0.310 300 H C -0.480 174.817 175.328 -0.052 0.000 1.057 300 H CA -0.573 55.442 56.048 -0.056 0.000 1.264 300 H CB 0.801 30.537 29.762 -0.043 0.000 1.404 300 H HN 0.662 nan 8.280 nan 0.000 0.462 301 E N 5.191 125.109 120.200 -0.470 0.000 2.257 301 E HA 0.064 4.413 4.350 -0.001 0.000 0.278 301 E C 0.017 176.350 176.600 -0.445 0.000 1.049 301 E CA -0.108 56.077 56.400 -0.358 0.000 0.876 301 E CB 0.650 30.158 29.700 -0.319 0.000 1.035 301 E HN 0.819 nan 8.360 nan 0.000 0.419 302 L N 3.743 124.848 121.223 -0.196 0.000 2.286 302 L HA 0.188 4.528 4.340 -0.001 0.000 0.203 302 L C 0.494 177.354 176.870 -0.017 0.000 1.068 302 L CA 0.363 55.129 54.840 -0.123 0.000 0.811 302 L CB 0.034 42.056 42.059 -0.061 0.000 0.989 302 L HN 0.641 nan 8.230 nan 0.000 0.467 303 E N -1.119 119.119 120.200 0.063 0.000 2.416 303 E HA 0.262 4.612 4.350 -0.001 0.000 0.280 303 E C -1.230 175.486 176.600 0.193 0.000 1.055 303 E CA -0.930 55.538 56.400 0.112 0.000 0.825 303 E CB 1.543 31.280 29.700 0.062 0.000 1.312 303 E HN -0.155 nan 8.360 nan 0.000 0.452 304 K N 1.756 122.236 120.400 0.134 0.000 2.234 304 K HA 0.361 4.681 4.320 -0.001 0.000 0.282 304 K C 0.384 176.922 176.600 -0.103 0.000 1.039 304 K CA -0.355 55.860 56.287 -0.120 0.000 0.928 304 K CB 0.637 33.064 32.500 -0.123 0.000 1.039 304 K HN 0.708 nan 8.250 nan 0.000 0.470 305 I N -0.199 120.274 120.570 -0.162 0.000 4.439 305 I HA 0.424 4.593 4.170 -0.001 0.000 0.331 305 I C 0.323 176.410 176.117 -0.049 0.000 1.345 305 I CA -0.565 60.712 61.300 -0.038 0.000 1.193 305 I CB 1.253 39.288 38.000 0.059 0.000 1.221 305 I HN 0.536 nan 8.210 nan 0.000 0.429 306 G N 0.342 109.055 108.800 -0.147 0.000 2.732 306 G HA2 0.544 4.504 3.960 -0.001 0.000 0.296 306 G HA3 0.544 4.504 3.960 -0.001 0.000 0.296 306 G C -1.584 173.210 174.900 -0.177 0.000 1.448 306 G CA -0.404 44.635 45.100 -0.103 0.000 0.911 306 G HN -0.002 nan 8.290 nan 0.000 0.528 307 S N -0.457 115.185 115.700 -0.096 0.000 2.599 307 S HA 0.749 5.219 4.470 -0.001 0.000 0.269 307 S C -0.028 174.552 174.600 -0.033 0.000 1.135 307 S CA 0.204 58.356 58.200 -0.080 0.000 1.027 307 S CB 0.657 63.823 63.200 -0.057 0.000 1.129 307 S HN 1.843 nan 8.310 nan 0.000 0.458 308 G N 1.889 110.674 108.800 -0.024 0.000 2.788 308 G HA2 0.660 4.620 3.960 -0.001 0.000 0.293 308 G HA3 0.660 4.620 3.960 -0.001 0.000 0.293 308 G C 0.277 175.179 174.900 0.004 0.000 1.392 308 G CA 0.201 45.299 45.100 -0.003 0.000 0.810 308 G HN 0.735 nan 8.290 nan 0.000 0.508 309 E N -1.163 119.043 120.200 0.010 0.000 1.999 309 E HA 0.312 4.661 4.350 -0.001 0.000 0.194 309 E C 1.505 178.108 176.600 0.006 0.000 0.995 309 E CA 1.470 57.876 56.400 0.010 0.000 0.825 309 E CB -1.039 28.669 29.700 0.013 0.000 0.777 309 E HN 1.680 nan 8.360 nan 0.000 0.459 310 F N 0.570 120.521 119.950 0.003 0.000 2.368 310 F HA 0.592 5.119 4.527 -0.001 0.000 0.362 310 F C 1.208 177.007 175.800 -0.002 0.000 1.137 310 F CA -0.323 57.675 58.000 -0.004 0.000 1.161 310 F CB -0.342 38.647 39.000 -0.017 0.000 1.265 310 F HN 1.110 nan 8.300 nan 0.000 0.530 311 G N 2.465 111.267 108.800 0.003 0.000 3.307 311 G HA2 0.211 4.170 3.960 -0.001 0.000 0.686 311 G HA3 0.211 4.170 3.960 -0.001 0.000 0.686 311 G C -0.359 174.523 174.900 -0.030 0.000 0.983 311 G CA -0.472 44.626 45.100 -0.002 0.000 0.804 311 G HN 1.694 nan 8.290 nan 0.000 0.531 312 S N -0.002 115.673 115.700 -0.042 0.000 2.572 312 S HA 0.568 5.037 4.470 -0.001 0.000 0.279 312 S C 0.667 175.108 174.600 -0.265 0.000 1.341 312 S CA -0.389 57.703 58.200 -0.180 0.000 1.043 312 S CB 1.960 65.033 63.200 -0.212 0.000 0.887 312 S HN 1.268 nan 8.310 nan 0.000 0.516 313 V N 2.917 122.558 119.914 -0.455 0.000 2.495 313 V HA 0.556 4.675 4.120 -0.001 0.000 0.298 313 V C -0.891 174.798 176.094 -0.675 0.000 1.031 313 V CA -0.616 61.472 62.300 -0.352 0.000 0.871 313 V CB 0.810 32.544 31.823 -0.148 0.000 0.988 313 V HN 0.747 nan 8.190 nan 0.000 0.432 314 F N 2.140 122.094 119.950 0.008 0.000 2.538 314 F HA 0.554 5.080 4.527 -0.001 0.000 0.325 314 F C 0.232 176.043 175.800 0.018 0.000 1.066 314 F CA -0.928 57.089 58.000 0.028 0.000 0.946 314 F CB 1.811 40.854 39.000 0.072 0.000 1.199 314 F HN 0.275 nan 8.300 nan 0.000 0.473 315 K N 2.453 122.945 120.400 0.153 0.000 2.262 315 K HA 0.623 4.943 4.320 -0.001 0.000 0.282 315 K C -1.626 174.964 176.600 -0.017 0.000 1.066 315 K CA -0.116 56.151 56.287 -0.034 0.000 0.901 315 K CB 0.410 32.823 32.500 -0.146 0.000 1.089 315 K HN 0.777 nan 8.250 nan 0.000 0.476 316 C N 2.878 122.164 119.300 -0.023 0.000 2.898 316 C HA 0.484 4.944 4.460 -0.001 0.000 0.304 316 C C -0.655 174.396 174.990 0.101 0.000 1.237 316 C CA -1.012 58.026 59.018 0.034 0.000 1.529 316 C CB 1.634 29.404 27.740 0.050 0.000 2.021 316 C HN 0.527 nan 8.230 nan 0.000 0.474 317 V N 2.292 122.299 119.914 0.155 0.000 2.398 317 V HA 0.357 4.476 4.120 -0.001 0.000 0.286 317 V C 0.164 176.414 176.094 0.260 0.000 1.026 317 V CA -0.498 61.902 62.300 0.168 0.000 0.868 317 V CB 1.447 33.322 31.823 0.087 0.000 0.982 317 V HN 0.809 nan 8.190 nan 0.000 0.443 318 K N 4.353 124.936 120.400 0.305 0.000 2.383 318 K HA 0.237 4.556 4.320 -0.001 0.000 0.286 318 K C 1.154 177.698 176.600 -0.094 0.000 1.051 318 K CA -0.235 56.059 56.287 0.012 0.000 0.974 318 K CB 0.511 33.042 32.500 0.052 0.000 0.968 318 K HN 0.555 nan 8.250 nan 0.000 0.475 319 R N 2.675 123.051 120.500 -0.206 0.000 2.096 319 R HA -0.154 4.185 4.340 -0.001 0.000 0.235 319 R C 1.921 178.142 176.300 -0.132 0.000 1.127 319 R CA 0.941 56.954 56.100 -0.144 0.000 0.968 319 R CB -0.250 29.952 30.300 -0.163 0.000 0.861 319 R HN 0.544 nan 8.270 nan 0.000 0.440 320 L N 1.595 122.716 121.223 -0.171 0.000 2.072 320 L HA -0.116 4.223 4.340 -0.001 0.000 0.205 320 L C 1.429 178.251 176.870 -0.080 0.000 1.079 320 L CA 1.975 56.738 54.840 -0.128 0.000 0.752 320 L CB -0.244 41.725 42.059 -0.150 0.000 0.906 320 L HN 0.188 nan 8.230 nan 0.000 0.436 321 D N -1.986 118.378 120.400 -0.060 0.000 2.360 321 D HA 0.162 4.802 4.640 -0.001 0.000 0.210 321 D C 1.612 177.906 176.300 -0.010 0.000 1.047 321 D CA 0.677 54.667 54.000 -0.015 0.000 0.854 321 D CB -0.062 40.752 40.800 0.023 0.000 0.936 321 D HN 0.361 nan 8.370 nan 0.000 0.514 322 G N -0.547 108.242 108.800 -0.019 0.000 2.184 322 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.264 322 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.264 322 G C 0.331 175.208 174.900 -0.038 0.000 0.975 322 G CA 0.368 45.452 45.100 -0.027 0.000 0.642 322 G HN 0.504 nan 8.290 nan 0.000 0.536 323 C N 0.669 119.948 119.300 -0.035 0.000 2.364 323 C HA 0.718 5.178 4.460 -0.001 0.000 0.356 323 C C 1.080 175.899 174.990 -0.284 0.000 1.201 323 C CA -0.943 57.954 59.018 -0.203 0.000 2.227 323 C CB 0.741 28.260 27.740 -0.368 0.000 2.387 323 C HN 0.420 nan 8.230 nan 0.000 0.546 324 I N 2.071 122.399 120.570 -0.405 0.000 2.395 324 I HA 0.333 4.502 4.170 -0.001 0.000 0.289 324 I C -0.596 175.134 176.117 -0.644 0.000 1.023 324 I CA 0.244 61.307 61.300 -0.395 0.000 1.350 324 I CB 0.240 38.021 38.000 -0.366 0.000 1.409 324 I HN 0.584 nan 8.210 nan 0.000 0.507 325 Y N 3.531 123.790 120.300 -0.070 0.000 2.576 325 Y HA 0.685 5.234 4.550 -0.001 0.000 0.346 325 Y C 0.049 175.959 175.900 0.017 0.000 1.018 325 Y CA -1.107 56.978 58.100 -0.025 0.000 1.050 325 Y CB 1.935 40.348 38.460 -0.078 0.000 1.280 325 Y HN 0.541 nan 8.280 nan 0.000 0.474 326 A N 2.946 125.919 122.820 0.254 0.000 2.288 326 A HA 0.775 5.095 4.320 -0.001 0.000 0.320 326 A C -1.031 176.611 177.584 0.097 0.000 1.217 326 A CA -0.504 51.639 52.037 0.176 0.000 0.840 326 A CB 0.055 19.139 19.000 0.140 0.000 1.179 326 A HN 0.674 nan 8.150 nan 0.000 0.504 327 I N 2.324 122.944 120.570 0.083 0.000 2.418 327 I HA 0.315 4.484 4.170 -0.001 0.000 0.287 327 I C 0.003 176.134 176.117 0.023 0.000 1.008 327 I CA -0.510 60.804 61.300 0.023 0.000 1.104 327 I CB 2.023 40.032 38.000 0.016 0.000 1.264 327 I HN 0.684 nan 8.210 nan 0.000 0.438 328 K N 6.980 127.343 120.400 -0.062 0.000 2.234 328 K HA 0.424 4.743 4.320 -0.001 0.000 0.277 328 K C -0.461 176.055 176.600 -0.140 0.000 1.038 328 K CA -0.644 55.602 56.287 -0.068 0.000 0.888 328 K CB 1.145 33.615 32.500 -0.049 0.000 1.091 328 K HN 0.541 nan 8.250 nan 0.000 0.467 329 R N 2.867 123.308 120.500 -0.098 0.000 2.275 329 R HA 0.203 4.543 4.340 -0.001 0.000 0.326 329 R C -1.152 175.120 176.300 -0.048 0.000 0.973 329 R CA -0.347 55.649 56.100 -0.174 0.000 0.854 329 R CB 0.932 31.061 30.300 -0.285 0.000 1.156 329 R HN 0.753 nan 8.270 nan 0.000 0.487 330 S N 1.762 117.445 115.700 -0.029 0.000 2.607 330 S HA 0.599 5.069 4.470 -0.001 0.000 0.303 330 S C -0.305 174.329 174.600 0.057 0.000 1.086 330 S CA -0.978 57.232 58.200 0.017 0.000 0.995 330 S CB 1.589 64.771 63.200 -0.030 0.000 1.084 330 S HN 0.657 nan 8.310 nan 0.000 0.507 331 K N 1.188 121.598 120.400 0.018 0.000 2.447 331 K HA 0.234 4.554 4.320 -0.001 0.000 0.281 331 K C 0.072 176.597 176.600 -0.124 0.000 1.031 331 K CA -0.147 56.078 56.287 -0.103 0.000 1.019 331 K CB -0.451 31.996 32.500 -0.089 0.000 0.918 331 K HN 0.800 nan 8.250 nan 0.000 0.476 332 K N 4.219 124.510 120.400 -0.181 0.000 2.382 332 K HA 0.123 4.443 4.320 -0.001 0.000 0.286 332 K C -2.136 174.404 176.600 -0.099 0.000 1.062 332 K CA -1.177 55.036 56.287 -0.124 0.000 1.000 332 K CB 0.138 32.566 32.500 -0.119 0.000 0.954 332 K HN 0.499 nan 8.250 nan 0.000 0.470 333 P HA -0.019 nan 4.420 nan 0.000 0.272 333 P C 1.087 178.355 177.300 -0.054 0.000 1.230 333 P CA -0.243 62.818 63.100 -0.065 0.000 0.788 333 P CB 0.521 32.184 31.700 -0.063 0.000 0.949 334 L N 0.422 121.618 121.223 -0.046 0.000 2.198 334 L HA 0.015 4.355 4.340 -0.001 0.000 0.218 334 L C 1.150 178.002 176.870 -0.029 0.000 1.084 334 L CA 2.337 57.156 54.840 -0.036 0.000 0.779 334 L CB -2.317 39.724 42.059 -0.030 0.000 0.890 334 L HN 0.943 nan 8.230 nan 0.000 0.439 335 A N -3.590 119.214 122.820 -0.027 0.000 2.435 335 A HA 0.516 4.836 4.320 -0.001 0.000 0.686 335 A C 1.725 179.302 177.584 -0.012 0.000 0.138 335 A CA 0.817 52.843 52.037 -0.018 0.000 0.026 335 A CB -1.615 17.377 19.000 -0.013 0.000 3.973 335 A HN 2.814 nan 8.150 nan 0.000 0.548 336 G N 0.944 109.739 108.800 -0.008 0.000 2.184 336 G HA2 0.048 4.007 3.960 -0.001 0.000 0.264 336 G HA3 0.048 4.007 3.960 -0.001 0.000 0.264 336 G C 0.861 175.754 174.900 -0.010 0.000 0.975 336 G CA 1.293 46.390 45.100 -0.004 0.000 0.642 336 G HN 2.620 nan 8.290 nan 0.000 0.536 337 S N -0.495 115.194 115.700 -0.018 0.000 2.617 337 S HA 0.581 5.051 4.470 -0.001 0.000 0.269 337 S C 1.561 176.146 174.600 -0.026 0.000 1.292 337 S CA -0.217 57.970 58.200 -0.022 0.000 1.010 337 S CB 2.154 65.337 63.200 -0.028 0.000 0.944 337 S HN 0.666 nan 8.310 nan 0.000 0.536 338 V N 1.474 121.372 119.914 -0.027 0.000 2.380 338 V HA -0.254 3.865 4.120 -0.001 0.000 0.251 338 V C 1.757 177.824 176.094 -0.046 0.000 1.063 338 V CA 2.435 64.716 62.300 -0.032 0.000 1.055 338 V CB -1.260 30.545 31.823 -0.030 0.000 0.657 338 V HN 0.870 nan 8.190 nan 0.000 0.455 339 D N -0.661 119.710 120.400 -0.047 0.000 2.183 339 D HA -0.141 4.498 4.640 -0.001 0.000 0.203 339 D C 2.177 178.437 176.300 -0.068 0.000 0.969 339 D CA 0.972 54.936 54.000 -0.059 0.000 0.842 339 D CB -0.135 40.633 40.800 -0.053 0.000 0.957 339 D HN 0.527 nan 8.370 nan 0.000 0.484 340 E N 0.633 120.798 120.200 -0.059 0.000 2.106 340 E HA -0.210 4.139 4.350 -0.001 0.000 0.192 340 E C 1.796 178.349 176.600 -0.078 0.000 0.984 340 E CA 0.762 57.123 56.400 -0.065 0.000 0.806 340 E CB 0.125 29.797 29.700 -0.046 0.000 0.750 340 E HN 0.332 nan 8.360 nan 0.000 0.458 341 Q N 0.210 119.975 119.800 -0.058 0.000 2.084 341 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 341 Q C 1.985 177.934 176.000 -0.085 0.000 0.978 341 Q CA 1.631 57.404 55.803 -0.050 0.000 0.844 341 Q CB -0.171 28.554 28.738 -0.023 0.000 0.898 341 Q HN 0.177 nan 8.270 nan 0.000 0.426 342 N N 0.300 118.944 118.700 -0.093 0.000 2.188 342 N HA -0.119 4.621 4.740 -0.001 0.000 0.184 342 N C 1.504 176.928 175.510 -0.143 0.000 1.018 342 N CA 1.288 54.267 53.050 -0.118 0.000 0.858 342 N CB -0.093 38.320 38.487 -0.123 0.000 0.989 342 N HN 0.237 nan 8.380 nan 0.000 0.426 343 A N 0.201 122.939 122.820 -0.137 0.000 1.969 343 A HA 0.017 4.337 4.320 -0.001 0.000 0.218 343 A C 2.177 179.636 177.584 -0.208 0.000 1.169 343 A CA 0.826 52.776 52.037 -0.145 0.000 0.635 343 A CB -0.593 18.335 19.000 -0.119 0.000 0.810 343 A HN 0.364 nan 8.150 nan 0.000 0.445 344 L N -1.287 119.768 121.223 -0.279 0.000 2.240 344 L HA -0.061 4.278 4.340 -0.001 0.000 0.211 344 L C 2.698 179.124 176.870 -0.740 0.000 1.106 344 L CA 0.634 55.137 54.840 -0.561 0.000 0.793 344 L CB -0.385 41.332 42.059 -0.571 0.000 0.927 344 L HN 0.327 nan 8.230 nan 0.000 0.446 345 R N 0.138 120.436 120.500 -0.337 0.000 2.127 345 R HA -0.228 4.112 4.340 -0.001 0.000 0.238 345 R C 2.136 178.344 176.300 -0.153 0.000 1.134 345 R CA 1.589 57.600 56.100 -0.148 0.000 0.975 345 R CB -0.241 30.021 30.300 -0.064 0.000 0.865 345 R HN 0.432 nan 8.270 nan 0.000 0.447 346 E N 0.607 120.703 120.200 -0.174 0.000 2.051 346 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 346 E C 1.879 178.425 176.600 -0.089 0.000 0.991 346 E CA 1.277 57.606 56.400 -0.118 0.000 0.799 346 E CB 0.150 29.811 29.700 -0.066 0.000 0.748 346 E HN 0.082 nan 8.360 nan 0.000 0.449 347 V N 0.598 120.410 119.914 -0.169 0.000 2.261 347 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 347 V C 2.080 178.087 176.094 -0.146 0.000 1.047 347 V CA 2.094 64.281 62.300 -0.189 0.000 1.015 347 V CB -0.829 30.854 31.823 -0.234 0.000 0.642 347 V HN 0.413 nan 8.190 nan 0.000 0.446 348 Y N 0.310 120.551 120.300 -0.099 0.000 2.145 348 Y HA -0.212 4.337 4.550 -0.001 0.000 0.286 348 Y C 2.642 178.473 175.900 -0.115 0.000 1.145 348 Y CA 0.751 58.795 58.100 -0.094 0.000 1.148 348 Y CB -0.635 37.787 38.460 -0.063 0.000 0.981 348 Y HN 0.248 nan 8.280 nan 0.000 0.507 349 A N 0.323 123.157 122.820 0.024 0.000 1.859 349 A HA -0.286 4.034 4.320 -0.001 0.000 0.217 349 A C 1.896 179.419 177.584 -0.101 0.000 1.198 349 A CA 2.118 54.115 52.037 -0.066 0.000 0.629 349 A CB -1.231 17.691 19.000 -0.130 0.000 0.830 349 A HN 0.494 nan 8.150 nan 0.000 0.446 350 H N -0.623 118.362 119.070 -0.141 0.000 2.390 350 H HA -0.079 4.476 4.556 -0.001 0.000 0.298 350 H C 2.327 177.482 175.328 -0.287 0.000 1.106 350 H CA 1.527 57.455 56.048 -0.200 0.000 1.297 350 H CB -0.344 29.197 29.762 -0.368 0.000 1.375 350 H HN 0.513 nan 8.280 nan 0.000 0.509 351 A N 0.564 123.227 122.820 -0.261 0.000 2.206 351 A HA 0.029 4.348 4.320 -0.001 0.000 0.211 351 A C 2.276 179.883 177.584 0.037 0.000 1.158 351 A CA 1.092 53.042 52.037 -0.146 0.000 0.761 351 A CB -0.200 18.731 19.000 -0.115 0.000 0.801 351 A HN 0.309 nan 8.150 nan 0.000 0.473 352 V N -4.314 115.618 119.914 0.029 0.000 3.605 352 V HA 0.379 4.498 4.120 -0.001 0.000 0.284 352 V C 0.787 176.931 176.094 0.082 0.000 1.386 352 V CA 0.338 62.664 62.300 0.044 0.000 1.053 352 V CB -0.295 31.523 31.823 -0.008 0.000 0.857 352 V HN 0.262 nan 8.190 nan 0.000 0.436 353 L N 1.694 122.987 121.223 0.116 0.000 3.034 353 L HA 0.567 4.906 4.340 -0.001 0.000 0.245 353 L C 1.684 178.768 176.870 0.357 0.000 1.295 353 L CA 0.487 55.478 54.840 0.252 0.000 1.068 353 L CB 0.233 42.376 42.059 0.140 0.000 1.426 353 L HN 0.362 nan 8.230 nan 0.000 0.531 354 G N -0.962 108.011 108.800 0.290 0.000 3.189 354 G HA2 0.125 4.085 3.960 -0.001 0.000 0.225 354 G HA3 0.125 4.085 3.960 -0.001 0.000 0.225 354 G C 0.957 175.941 174.900 0.139 0.000 1.159 354 G CA 0.782 46.008 45.100 0.210 0.000 0.763 354 G HN 0.447 nan 8.290 nan 0.000 0.549 355 Q N -0.139 119.765 119.800 0.173 0.000 2.194 355 Q HA 0.274 4.613 4.340 -0.001 0.000 0.214 355 Q C 0.221 176.137 176.000 -0.140 0.000 0.838 355 Q CA -0.412 55.414 55.803 0.039 0.000 0.972 355 Q CB -0.174 28.627 28.738 0.105 0.000 1.131 355 Q HN 0.614 nan 8.270 nan 0.000 0.498 356 H N -0.212 118.682 119.070 -0.293 0.000 2.469 356 H HA 0.331 4.887 4.556 -0.001 0.000 0.342 356 H C 0.373 175.561 175.328 -0.233 0.000 1.115 356 H CA 0.178 55.949 56.048 -0.461 0.000 1.204 356 H CB 2.206 31.459 29.762 -0.850 0.000 1.492 356 H HN 0.353 nan 8.280 nan 0.000 0.499 357 S N 2.671 117.978 115.700 -0.655 0.000 2.440 357 S HA -0.157 4.313 4.470 -0.001 0.000 0.238 357 S C 0.758 175.036 174.600 -0.537 0.000 1.010 357 S CA 1.158 59.017 58.200 -0.568 0.000 0.972 357 S CB -0.143 62.623 63.200 -0.723 0.000 0.774 357 S HN 0.721 nan 8.310 nan 0.000 0.501 358 H N -0.351 118.831 119.070 0.188 0.000 2.528 358 H HA 0.492 5.048 4.556 -0.001 0.000 0.282 358 H C -0.801 174.699 175.328 0.286 0.000 1.097 358 H CA -0.266 55.955 56.048 0.288 0.000 1.121 358 H CB 0.614 30.564 29.762 0.314 0.000 1.590 358 H HN 0.098 nan 8.280 nan 0.000 0.553 359 V N 1.359 121.466 119.914 0.323 0.000 2.531 359 V HA 0.124 4.243 4.120 -0.001 0.000 0.301 359 V C 0.180 176.422 176.094 0.247 0.000 1.034 359 V CA -1.168 61.303 62.300 0.285 0.000 0.865 359 V CB 2.335 34.349 31.823 0.320 0.000 0.995 359 V HN -0.015 nan 8.190 nan 0.000 0.424 360 V N 5.291 125.371 119.914 0.276 0.000 2.583 360 V HA -0.041 4.078 4.120 -0.001 0.000 0.302 360 V C 0.913 177.176 176.094 0.281 0.000 1.033 360 V CA 0.394 62.851 62.300 0.262 0.000 1.194 360 V CB -0.136 31.851 31.823 0.274 0.000 0.879 360 V HN 0.791 nan 8.190 nan 0.000 0.482 361 R N 3.617 124.242 120.500 0.207 0.000 2.594 361 R HA 0.298 4.638 4.340 -0.001 0.000 0.272 361 R C -0.469 175.905 176.300 0.122 0.000 1.074 361 R CA -0.143 56.032 56.100 0.125 0.000 1.105 361 R CB 0.388 30.678 30.300 -0.016 0.000 1.008 361 R HN 0.677 nan 8.270 nan 0.000 0.472 362 Y N 2.338 122.563 120.300 -0.124 0.000 2.387 362 Y HA 0.306 4.855 4.550 -0.001 0.000 0.336 362 Y C -0.439 175.259 175.900 -0.337 0.000 1.067 362 Y CA -0.798 57.212 58.100 -0.150 0.000 1.114 362 Y CB 0.690 39.119 38.460 -0.051 0.000 1.208 362 Y HN 0.586 nan 8.280 nan 0.000 0.458 363 F N 1.546 121.178 119.950 -0.530 0.000 2.537 363 F HA 0.371 4.898 4.527 -0.001 0.000 0.277 363 F C 0.882 176.221 175.800 -0.769 0.000 1.013 363 F CA 0.449 58.134 58.000 -0.525 0.000 1.332 363 F CB 0.191 39.026 39.000 -0.276 0.000 1.108 363 F HN 0.463 nan 8.300 nan 0.000 0.679 364 S N -1.233 114.134 115.700 -0.555 0.000 2.611 364 S HA 0.824 5.294 4.470 -0.001 0.000 0.268 364 S C -1.839 172.874 174.600 0.187 0.000 1.156 364 S CA -0.240 57.857 58.200 -0.172 0.000 0.817 364 S CB 1.286 64.575 63.200 0.148 0.000 1.122 364 S HN 0.294 nan 8.310 nan 0.000 0.466 365 A N 1.239 124.323 122.820 0.440 0.000 2.549 365 A HA 0.903 5.222 4.320 -0.001 0.000 0.297 365 A C -1.533 176.347 177.584 0.494 0.000 1.061 365 A CA -0.572 51.688 52.037 0.371 0.000 0.690 365 A CB 0.798 19.980 19.000 0.304 0.000 1.287 365 A HN 1.440 nan 8.150 nan 0.000 0.402 366 W N -0.482 120.869 121.300 0.084 0.000 2.874 366 W HA 0.805 5.464 4.660 -0.001 0.000 0.403 366 W C -0.774 175.779 176.519 0.055 0.000 1.144 366 W CA -0.461 56.928 57.345 0.073 0.000 1.175 366 W CB 0.992 30.499 29.460 0.080 0.000 1.483 366 W HN 1.428 nan 8.180 nan 0.000 0.591 367 A N 1.657 124.618 122.820 0.235 0.000 2.398 367 A HA 0.793 5.112 4.320 -0.001 0.000 0.301 367 A C -1.073 176.639 177.584 0.213 0.000 1.041 367 A CA -0.585 51.514 52.037 0.102 0.000 0.711 367 A CB 1.480 20.528 19.000 0.080 0.000 1.240 367 A HN 0.818 nan 8.150 nan 0.000 0.420 368 E N 2.458 122.754 120.200 0.160 0.000 2.380 368 E HA 0.501 4.850 4.350 -0.001 0.000 0.281 368 E C -1.147 175.540 176.600 0.145 0.000 0.999 368 E CA -0.663 55.846 56.400 0.182 0.000 0.800 368 E CB 1.205 31.072 29.700 0.278 0.000 1.228 368 E HN 0.470 nan 8.360 nan 0.000 0.436 369 D N 1.116 121.586 120.400 0.117 0.000 4.235 369 D HA -0.280 4.360 4.640 -0.001 0.000 0.139 369 D C 0.297 176.604 176.300 0.012 0.000 0.834 369 D CA 1.951 56.010 54.000 0.099 0.000 1.081 369 D CB -1.288 39.640 40.800 0.214 0.000 0.567 369 D HN 0.817 nan 8.370 nan 0.000 0.575 370 D N 0.426 120.772 120.400 -0.091 0.000 2.720 370 D HA 0.435 5.075 4.640 -0.001 0.000 0.285 370 D C -0.246 175.719 176.300 -0.559 0.000 1.359 370 D CA -0.113 53.723 54.000 -0.274 0.000 0.818 370 D CB -0.261 40.363 40.800 -0.294 0.000 1.108 370 D HN 0.368 nan 8.370 nan 0.000 0.474 371 H N -1.143 117.893 119.070 -0.057 0.000 2.622 371 H HA 0.661 5.216 4.556 -0.001 0.000 0.363 371 H C -0.369 174.874 175.328 -0.141 0.000 1.151 371 H CA -0.649 55.336 56.048 -0.106 0.000 1.184 371 H CB 2.055 31.732 29.762 -0.142 0.000 1.643 371 H HN 0.211 nan 8.280 nan 0.000 0.531 372 M N 2.799 122.359 119.600 -0.067 0.000 2.300 372 M HA 0.374 4.853 4.480 -0.001 0.000 0.348 372 M C -1.477 174.649 176.300 -0.291 0.000 1.151 372 M CA -0.873 54.327 55.300 -0.166 0.000 1.046 372 M CB 0.907 33.430 32.600 -0.127 0.000 1.647 372 M HN 0.385 nan 8.290 nan 0.000 0.451 373 L N 5.246 126.137 121.223 -0.554 0.000 2.362 373 L HA 0.613 4.953 4.340 -0.001 0.000 0.275 373 L C -0.782 175.710 176.870 -0.630 0.000 0.998 373 L CA -0.158 54.211 54.840 -0.784 0.000 0.820 373 L CB 1.903 43.052 42.059 -1.516 0.000 1.270 373 L HN 0.615 nan 8.230 nan 0.000 0.415 374 I N 2.674 123.026 120.570 -0.363 0.000 2.433 374 I HA 0.384 4.553 4.170 -0.001 0.000 0.292 374 I C -0.770 175.275 176.117 -0.121 0.000 1.001 374 I CA -0.315 60.893 61.300 -0.153 0.000 1.119 374 I CB 1.552 39.535 38.000 -0.027 0.000 1.289 374 I HN 0.715 nan 8.210 nan 0.000 0.438 375 Q N 6.932 126.723 119.800 -0.016 0.000 2.372 375 Q HA 0.388 4.728 4.340 -0.001 0.000 0.259 375 Q C -1.547 174.525 176.000 0.120 0.000 0.993 375 Q CA -0.622 55.186 55.803 0.008 0.000 0.854 375 Q CB 1.042 29.810 28.738 0.050 0.000 1.231 375 Q HN 0.646 nan 8.270 nan 0.000 0.462 376 N N 2.373 121.183 118.700 0.183 0.000 2.402 376 N HA 0.168 4.908 4.740 -0.001 0.000 0.294 376 N C -1.211 174.581 175.510 0.471 0.000 1.203 376 N CA -0.658 52.564 53.050 0.287 0.000 0.838 376 N CB 1.473 40.002 38.487 0.071 0.000 1.306 376 N HN 0.636 nan 8.380 nan 0.000 0.510 377 E N 0.710 121.252 120.200 0.569 0.000 2.652 377 E HA -0.191 4.159 4.350 -0.001 0.000 0.255 377 E C -0.887 175.834 176.600 0.203 0.000 0.952 377 E CA 0.372 57.031 56.400 0.432 0.000 0.947 377 E CB 0.205 30.108 29.700 0.338 0.000 0.912 377 E HN 0.335 nan 8.360 nan 0.000 0.489 378 Y N 5.113 125.417 120.300 0.005 0.000 2.436 378 Y HA 0.170 4.719 4.550 -0.001 0.000 0.336 378 Y C -0.647 175.237 175.900 -0.027 0.000 1.049 378 Y CA -0.769 57.302 58.100 -0.048 0.000 1.294 378 Y CB 0.474 38.882 38.460 -0.087 0.000 1.179 378 Y HN 0.458 nan 8.280 nan 0.000 0.520 379 C N 8.085 127.057 119.300 -0.548 0.000 2.239 379 C HA 0.137 4.597 4.460 -0.001 0.000 0.325 379 C C 1.497 176.087 174.990 -0.667 0.000 1.231 379 C CA -0.948 57.836 59.018 -0.389 0.000 1.652 379 C CB -0.546 27.122 27.740 -0.120 0.000 2.284 379 C HN 0.953 nan 8.230 nan 0.000 0.499 380 N N 2.115 120.541 118.700 -0.456 0.000 2.512 380 N HA -0.055 4.684 4.740 -0.001 0.000 0.183 380 N C 1.375 176.808 175.510 -0.127 0.000 1.073 380 N CA 1.205 54.060 53.050 -0.325 0.000 0.911 380 N CB -0.067 38.417 38.487 -0.006 0.000 0.964 380 N HN 0.796 nan 8.380 nan 0.000 0.447 381 G N -0.827 107.922 108.800 -0.084 0.000 2.985 381 G HA2 0.415 4.374 3.960 -0.001 0.000 0.209 381 G HA3 0.415 4.374 3.960 -0.001 0.000 0.209 381 G C 0.792 175.715 174.900 0.037 0.000 1.165 381 G CA 0.204 45.298 45.100 -0.010 0.000 0.776 381 G HN 0.701 nan 8.290 nan 0.000 0.541 382 G N 0.097 108.918 108.800 0.035 0.000 2.645 382 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.239 382 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.239 382 G C 0.380 175.414 174.900 0.224 0.000 1.331 382 G CA 0.103 45.287 45.100 0.141 0.000 0.890 382 G HN 1.458 nan 8.290 nan 0.000 0.572 383 S N -0.734 115.052 115.700 0.145 0.000 2.601 383 S HA 0.528 4.998 4.470 -0.001 0.000 0.271 383 S C 1.472 176.052 174.600 -0.033 0.000 1.305 383 S CA 0.275 58.407 58.200 -0.115 0.000 1.022 383 S CB 1.770 64.843 63.200 -0.212 0.000 0.940 383 S HN 1.878 nan 8.310 nan 0.000 0.525 384 L N 2.268 123.443 121.223 -0.081 0.000 2.081 384 L HA -0.043 4.297 4.340 -0.001 0.000 0.212 384 L C 2.557 179.419 176.870 -0.013 0.000 1.080 384 L CA 2.415 57.259 54.840 0.006 0.000 0.754 384 L CB -1.328 40.688 42.059 -0.072 0.000 0.893 384 L HN 0.955 nan 8.230 nan 0.000 0.433 385 A N -0.904 121.870 122.820 -0.078 0.000 1.940 385 A HA -0.242 4.078 4.320 -0.001 0.000 0.219 385 A C 1.983 179.582 177.584 0.025 0.000 1.176 385 A CA 2.080 54.095 52.037 -0.037 0.000 0.631 385 A CB -0.745 18.219 19.000 -0.061 0.000 0.814 385 A HN 0.564 nan 8.150 nan 0.000 0.446 386 D N -0.380 120.044 120.400 0.041 0.000 2.162 386 D HA 0.101 4.741 4.640 -0.001 0.000 0.203 386 D C 2.268 178.633 176.300 0.107 0.000 0.967 386 D CA 1.195 55.237 54.000 0.071 0.000 0.840 386 D CB -0.436 40.406 40.800 0.070 0.000 0.972 386 D HN 0.395 nan 8.370 nan 0.000 0.482 387 A N 1.081 123.983 122.820 0.138 0.000 1.892 387 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 387 A C 2.339 180.073 177.584 0.251 0.000 1.188 387 A CA 1.138 53.298 52.037 0.206 0.000 0.631 387 A CB -0.832 18.353 19.000 0.307 0.000 0.822 387 A HN 0.202 nan 8.150 nan 0.000 0.447 388 I N -0.560 120.144 120.570 0.224 0.000 2.179 388 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 388 I C 2.866 179.116 176.117 0.221 0.000 1.088 388 I CA 1.558 62.991 61.300 0.222 0.000 1.357 388 I CB -0.328 37.733 38.000 0.102 0.000 1.051 388 I HN 0.461 nan 8.210 nan 0.000 0.409 389 S N 0.383 116.173 115.700 0.150 0.000 2.370 389 S HA -0.297 4.173 4.470 -0.001 0.000 0.226 389 S C 2.058 176.772 174.600 0.191 0.000 1.033 389 S CA 2.047 60.333 58.200 0.142 0.000 1.011 389 S CB -0.314 62.931 63.200 0.075 0.000 0.852 389 S HN 0.513 nan 8.310 nan 0.000 0.457 390 E N 0.301 120.597 120.200 0.160 0.000 2.072 390 E HA -0.143 4.207 4.350 -0.001 0.000 0.190 390 E C 1.785 178.471 176.600 0.143 0.000 0.982 390 E CA 1.115 57.595 56.400 0.133 0.000 0.803 390 E CB -0.215 29.544 29.700 0.098 0.000 0.755 390 E HN 0.503 nan 8.360 nan 0.000 0.453 391 N N 0.157 118.968 118.700 0.185 0.000 2.149 391 N HA -0.207 4.533 4.740 -0.001 0.000 0.188 391 N C 1.544 177.180 175.510 0.210 0.000 1.019 391 N CA 1.048 54.204 53.050 0.177 0.000 0.857 391 N CB -0.600 38.069 38.487 0.302 0.000 0.997 391 N HN 0.315 nan 8.380 nan 0.000 0.426 392 Y N 1.662 122.091 120.300 0.215 0.000 2.181 392 Y HA -0.135 4.414 4.550 -0.001 0.000 0.288 392 Y C 2.618 178.608 175.900 0.149 0.000 1.146 392 Y CA 1.617 59.867 58.100 0.249 0.000 1.164 392 Y CB -0.037 38.523 38.460 0.166 0.000 0.982 392 Y HN -0.023 nan 8.280 nan 0.000 0.515 393 R N 0.696 121.306 120.500 0.185 0.000 2.119 393 R HA -0.063 4.277 4.340 -0.001 0.000 0.222 393 R C 1.964 178.259 176.300 -0.010 0.000 1.088 393 R CA 1.658 57.811 56.100 0.089 0.000 0.984 393 R CB -0.466 29.907 30.300 0.122 0.000 0.884 393 R HN 0.625 nan 8.270 nan 0.000 0.447 394 I N -2.613 117.939 120.570 -0.030 0.000 3.728 394 I HA 0.197 4.366 4.170 -0.001 0.000 0.307 394 I C 0.353 176.364 176.117 -0.177 0.000 1.276 394 I CA 0.140 61.390 61.300 -0.083 0.000 1.285 394 I CB 0.063 38.023 38.000 -0.066 0.000 1.038 394 I HN 0.055 nan 8.210 nan 0.000 0.445 395 M N 1.230 120.669 119.600 -0.269 0.000 2.537 395 M HA -0.193 4.287 4.480 -0.001 0.000 0.205 395 M C 0.148 175.961 176.300 -0.812 0.000 0.450 395 M CA 0.701 55.716 55.300 -0.475 0.000 0.553 395 M CB -1.688 30.787 32.600 -0.209 0.000 2.046 395 M HN 0.537 nan 8.290 nan 0.000 0.797 396 S N -0.110 115.096 115.700 -0.824 0.000 2.779 396 S HA 0.703 5.172 4.470 -0.001 0.000 0.293 396 S C -0.768 173.542 174.600 -0.483 0.000 1.150 396 S CA -0.612 57.223 58.200 -0.608 0.000 1.057 396 S CB 0.828 63.864 63.200 -0.273 0.000 1.021 396 S HN 0.298 nan 8.310 nan 0.000 0.485 397 Y N 2.179 122.527 120.300 0.079 0.000 2.654 397 Y HA 0.610 5.160 4.550 -0.001 0.000 0.328 397 Y C 0.180 176.206 175.900 0.210 0.000 1.174 397 Y CA -1.451 56.753 58.100 0.173 0.000 1.293 397 Y CB 0.413 38.967 38.460 0.158 0.000 1.464 397 Y HN 0.457 nan 8.280 nan 0.000 0.559 398 F N 1.565 121.640 119.950 0.209 0.000 2.538 398 F HA 0.173 4.699 4.527 -0.001 0.000 0.371 398 F C 0.358 176.227 175.800 0.115 0.000 1.087 398 F CA -0.735 57.341 58.000 0.126 0.000 1.250 398 F CB 0.149 39.207 39.000 0.096 0.000 1.110 398 F HN 0.176 nan 8.300 nan 0.000 0.570 399 K N 1.909 122.434 120.400 0.207 0.000 2.138 399 K HA 0.069 4.389 4.320 -0.001 0.000 0.251 399 K C 1.279 177.945 176.600 0.110 0.000 1.015 399 K CA -0.463 55.903 56.287 0.132 0.000 0.917 399 K CB 0.592 33.123 32.500 0.053 0.000 1.021 399 K HN 0.689 nan 8.250 nan 0.000 0.485 400 E N 1.317 121.546 120.200 0.048 0.000 2.114 400 E HA -0.314 4.036 4.350 -0.001 0.000 0.199 400 E C 1.696 178.187 176.600 -0.181 0.000 1.008 400 E CA 1.775 58.132 56.400 -0.072 0.000 0.810 400 E CB -0.036 29.618 29.700 -0.077 0.000 0.739 400 E HN 0.679 nan 8.360 nan 0.000 0.456 401 A N 0.664 123.427 122.820 -0.095 0.000 1.933 401 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 401 A C 1.938 179.510 177.584 -0.022 0.000 1.175 401 A CA 1.786 53.773 52.037 -0.084 0.000 0.628 401 A CB -0.495 18.478 19.000 -0.044 0.000 0.814 401 A HN 0.360 nan 8.150 nan 0.000 0.444 402 E N -0.735 119.500 120.200 0.058 0.000 2.072 402 E HA -0.116 4.234 4.350 -0.001 0.000 0.190 402 E C 1.811 178.582 176.600 0.285 0.000 0.982 402 E CA 0.755 57.267 56.400 0.187 0.000 0.803 402 E CB -0.148 29.654 29.700 0.171 0.000 0.755 402 E HN 0.379 nan 8.360 nan 0.000 0.453 403 L N 1.467 122.812 121.223 0.204 0.000 2.046 403 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 403 L C 1.969 178.831 176.870 -0.014 0.000 1.077 403 L CA 1.746 56.644 54.840 0.096 0.000 0.747 403 L CB -0.678 41.476 42.059 0.158 0.000 0.896 403 L HN 0.022 nan 8.230 nan 0.000 0.432 404 K N -0.616 119.650 120.400 -0.223 0.000 2.032 404 K HA -0.233 4.087 4.320 -0.001 0.000 0.209 404 K C 1.831 178.395 176.600 -0.061 0.000 1.048 404 K CA 1.666 57.816 56.287 -0.229 0.000 0.927 404 K CB -0.233 32.061 32.500 -0.342 0.000 0.712 404 K HN 0.256 nan 8.250 nan 0.000 0.441 405 D N 1.007 121.406 120.400 -0.000 0.000 2.084 405 D HA -0.186 4.454 4.640 -0.001 0.000 0.194 405 D C 1.838 178.195 176.300 0.095 0.000 0.990 405 D CA 0.863 54.912 54.000 0.082 0.000 0.826 405 D CB -0.086 40.806 40.800 0.153 0.000 0.971 405 D HN 0.020 nan 8.370 nan 0.000 0.453 406 L N 0.175 121.405 121.223 0.012 0.000 1.990 406 L HA -0.124 4.215 4.340 -0.001 0.000 0.213 406 L C 2.208 178.927 176.870 -0.253 0.000 1.072 406 L CA 1.716 56.315 54.840 -0.400 0.000 0.755 406 L CB -1.237 40.421 42.059 -0.668 0.000 0.889 406 L HN 0.266 nan 8.230 nan 0.000 0.432 407 L N -0.898 120.245 121.223 -0.135 0.000 2.017 407 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 407 L C 2.363 179.195 176.870 -0.064 0.000 1.073 407 L CA 2.101 56.895 54.840 -0.077 0.000 0.745 407 L CB -1.099 40.983 42.059 0.038 0.000 0.894 407 L HN 0.460 nan 8.230 nan 0.000 0.432 408 L N -0.395 120.802 121.223 -0.042 0.000 1.994 408 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 408 L C 2.509 179.318 176.870 -0.103 0.000 1.071 408 L CA 1.873 56.688 54.840 -0.041 0.000 0.745 408 L CB -0.882 41.169 42.059 -0.014 0.000 0.892 408 L HN 0.451 nan 8.230 nan 0.000 0.431 409 Q N -0.933 118.781 119.800 -0.142 0.000 2.045 409 Q HA -0.217 4.123 4.340 -0.001 0.000 0.206 409 Q C 2.146 177.961 176.000 -0.307 0.000 0.991 409 Q CA 2.279 57.844 55.803 -0.396 0.000 0.851 409 Q CB -0.491 28.162 28.738 -0.141 0.000 0.911 409 Q HN 0.501 nan 8.270 nan 0.000 0.418 410 V N 0.434 120.267 119.914 -0.134 0.000 2.427 410 V HA -0.174 3.945 4.120 -0.001 0.000 0.248 410 V C 2.232 178.273 176.094 -0.088 0.000 1.051 410 V CA 1.835 64.086 62.300 -0.082 0.000 1.048 410 V CB -1.142 30.603 31.823 -0.130 0.000 0.666 410 V HN 0.532 nan 8.190 nan 0.000 0.456 411 G N -0.002 108.742 108.800 -0.093 0.000 2.418 411 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.217 411 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.217 411 G C 1.748 176.616 174.900 -0.055 0.000 1.158 411 G CA 0.674 45.731 45.100 -0.071 0.000 0.771 411 G HN 0.433 nan 8.290 nan 0.000 0.545 412 R N 0.172 120.654 120.500 -0.030 0.000 2.083 412 R HA -0.050 4.290 4.340 -0.001 0.000 0.237 412 R C 2.925 179.236 176.300 0.018 0.000 1.137 412 R CA 1.096 57.236 56.100 0.066 0.000 0.951 412 R CB -0.813 29.596 30.300 0.181 0.000 0.851 412 R HN 0.349 nan 8.270 nan 0.000 0.434 413 G N 1.668 110.509 108.800 0.069 0.000 2.553 413 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.218 413 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.218 413 G C 1.240 176.070 174.900 -0.116 0.000 1.195 413 G CA 0.748 45.839 45.100 -0.016 0.000 0.779 413 G HN 0.066 nan 8.290 nan 0.000 0.577 414 L N 0.606 121.730 121.223 -0.165 0.000 2.046 414 L HA 0.036 4.375 4.340 -0.001 0.000 0.208 414 L C 2.784 179.370 176.870 -0.474 0.000 1.077 414 L CA 1.551 56.162 54.840 -0.382 0.000 0.747 414 L CB -1.068 40.757 42.059 -0.391 0.000 0.896 414 L HN 0.280 nan 8.230 nan 0.000 0.432 415 R N -1.538 118.832 120.500 -0.217 0.000 2.096 415 R HA -0.279 4.060 4.340 -0.001 0.000 0.240 415 R C 2.427 178.718 176.300 -0.014 0.000 1.139 415 R CA 2.096 58.150 56.100 -0.078 0.000 0.952 415 R CB -0.555 29.752 30.300 0.011 0.000 0.854 415 R HN 0.342 nan 8.270 nan 0.000 0.436 416 Y N 1.167 121.339 120.300 -0.213 0.000 2.145 416 Y HA -0.180 4.369 4.550 -0.001 0.000 0.286 416 Y C 2.008 177.845 175.900 -0.105 0.000 1.145 416 Y CA 1.755 59.741 58.100 -0.191 0.000 1.148 416 Y CB -0.393 37.774 38.460 -0.487 0.000 0.981 416 Y HN 0.035 nan 8.280 nan 0.000 0.507 417 I N -0.288 120.162 120.570 -0.199 0.000 2.118 417 I HA -0.423 3.747 4.170 -0.001 0.000 0.241 417 I C 2.272 178.366 176.117 -0.038 0.000 1.070 417 I CA 2.138 63.325 61.300 -0.188 0.000 1.327 417 I CB -0.710 37.265 38.000 -0.041 0.000 1.034 417 I HN 0.362 nan 8.210 nan 0.000 0.405 418 H N -0.222 118.807 119.070 -0.069 0.000 2.457 418 H HA -0.095 4.461 4.556 -0.001 0.000 0.294 418 H C 2.376 177.673 175.328 -0.052 0.000 1.064 418 H CA 1.078 57.102 56.048 -0.040 0.000 1.330 418 H CB 0.037 29.798 29.762 -0.001 0.000 1.395 418 H HN 0.405 nan 8.280 nan 0.000 0.541 419 S N 0.253 115.978 115.700 0.042 0.000 2.562 419 S HA -0.018 4.451 4.470 -0.001 0.000 0.221 419 S C 1.595 176.168 174.600 -0.045 0.000 0.975 419 S CA 0.284 58.492 58.200 0.014 0.000 0.918 419 S CB 0.128 63.350 63.200 0.037 0.000 0.772 419 S HN 0.217 nan 8.310 nan 0.000 0.531 420 M N 1.541 121.071 119.600 -0.116 0.000 2.505 420 M HA 0.322 4.802 4.480 -0.001 0.000 0.230 420 M C 0.475 176.731 176.300 -0.072 0.000 1.153 420 M CA -0.025 55.196 55.300 -0.133 0.000 0.997 420 M CB -1.024 31.425 32.600 -0.250 0.000 1.606 420 M HN 0.325 nan 8.290 nan 0.000 0.481 421 S N 0.937 116.616 115.700 -0.036 0.000 3.581 421 S HA -0.127 4.342 4.470 -0.001 0.000 0.354 421 S C -0.107 174.474 174.600 -0.031 0.000 1.059 421 S CA 0.384 58.567 58.200 -0.027 0.000 1.060 421 S CB -1.439 61.743 63.200 -0.029 0.000 0.908 421 S HN 0.336 nan 8.310 nan 0.000 0.475 422 L N 0.703 121.916 121.223 -0.016 0.000 2.323 422 L HA 0.886 5.226 4.340 -0.001 0.000 0.265 422 L C 0.102 177.005 176.870 0.054 0.000 1.012 422 L CA -0.942 53.894 54.840 -0.007 0.000 0.820 422 L CB 1.947 43.990 42.059 -0.026 0.000 1.334 422 L HN 0.211 nan 8.230 nan 0.000 0.427 423 V N -1.742 118.197 119.914 0.042 0.000 2.914 423 V HA 0.491 4.611 4.120 -0.001 0.000 0.314 423 V C 0.660 176.824 176.094 0.118 0.000 1.084 423 V CA -0.560 61.809 62.300 0.115 0.000 0.963 423 V CB 1.578 33.406 31.823 0.007 0.000 1.025 423 V HN 0.846 nan 8.190 nan 0.000 0.432 424 H N 2.925 122.052 119.070 0.095 0.000 2.317 424 H HA 0.093 4.648 4.556 -0.001 0.000 0.304 424 H C 1.350 176.708 175.328 0.049 0.000 1.067 424 H CA 2.258 58.339 56.048 0.055 0.000 1.352 424 H CB 0.165 29.953 29.762 0.045 0.000 1.398 424 H HN 0.592 nan 8.280 nan 0.000 0.510 425 M N -0.459 119.265 119.600 0.207 0.000 2.961 425 M HA -0.217 4.263 4.480 -0.001 0.000 0.198 425 M C -0.451 175.882 176.300 0.055 0.000 0.610 425 M CA 1.076 56.442 55.300 0.109 0.000 0.755 425 M CB -1.962 30.674 32.600 0.059 0.000 2.707 425 M HN 0.542 nan 8.290 nan 0.000 0.299 426 D N 0.495 121.031 120.400 0.226 0.000 3.078 426 D HA 0.343 4.983 4.640 -0.001 0.000 0.363 426 D C -0.350 176.017 176.300 0.111 0.000 1.391 426 D CA -0.118 53.899 54.000 0.028 0.000 0.754 426 D CB 0.546 41.130 40.800 -0.360 0.000 1.238 426 D HN 0.169 nan 8.370 nan 0.000 0.500 427 I N 2.480 123.049 120.570 -0.002 0.000 2.664 427 I HA 0.083 4.253 4.170 -0.001 0.000 0.284 427 I C 0.608 176.461 176.117 -0.440 0.000 1.154 427 I CA 0.748 61.879 61.300 -0.281 0.000 1.402 427 I CB -0.462 37.396 38.000 -0.237 0.000 1.395 427 I HN 0.221 nan 8.210 nan 0.000 0.545 428 K N 6.018 126.078 120.400 -0.568 0.000 2.642 428 K HA 0.448 4.767 4.320 -0.001 0.000 0.290 428 K C -2.893 173.348 176.600 -0.598 0.000 1.006 428 K CA -1.289 54.407 56.287 -0.986 0.000 0.869 428 K CB 1.010 32.806 32.500 -1.173 0.000 1.499 428 K HN -0.117 nan 8.250 nan 0.000 0.403 429 P HA -0.224 nan 4.420 nan 0.000 0.218 429 P C 0.992 178.101 177.300 -0.318 0.000 1.148 429 P CA 1.753 64.653 63.100 -0.333 0.000 0.822 429 P CB 0.071 31.646 31.700 -0.209 0.000 0.784 430 S N -2.165 113.367 115.700 -0.279 0.000 2.555 430 S HA 0.002 4.471 4.470 -0.001 0.000 0.230 430 S C 1.315 175.698 174.600 -0.362 0.000 0.978 430 S CA 0.580 58.629 58.200 -0.253 0.000 0.934 430 S CB -0.884 62.248 63.200 -0.114 0.000 0.766 430 S HN 0.072 nan 8.310 nan 0.000 0.533 431 N N 0.708 119.195 118.700 -0.355 0.000 2.214 431 N HA 0.411 5.151 4.740 -0.001 0.000 0.214 431 N C -0.818 174.466 175.510 -0.377 0.000 1.132 431 N CA 0.000 52.897 53.050 -0.254 0.000 0.856 431 N CB 0.470 38.945 38.487 -0.020 0.000 1.020 431 N HN 0.446 nan 8.380 nan 0.000 0.509 432 I N 0.633 120.856 120.570 -0.578 0.000 2.406 432 I HA 0.357 4.527 4.170 -0.001 0.000 0.290 432 I C -0.775 175.020 176.117 -0.536 0.000 0.999 432 I CA -0.640 60.453 61.300 -0.345 0.000 1.124 432 I CB 1.147 39.028 38.000 -0.199 0.000 1.289 432 I HN -0.223 nan 8.210 nan 0.000 0.441 433 F N 5.954 125.977 119.950 0.122 0.000 2.556 433 F HA 0.638 5.164 4.527 -0.000 0.000 0.327 433 F C 0.022 175.889 175.800 0.111 0.000 1.059 433 F CA -0.739 57.318 58.000 0.094 0.000 0.953 433 F CB 1.415 40.442 39.000 0.045 0.000 1.227 433 F HN 0.092 nan 8.300 nan 0.000 0.478 434 I N 1.020 121.721 120.570 0.219 0.000 2.474 434 I HA 0.475 4.645 4.170 -0.001 0.000 0.294 434 I C -0.252 175.859 176.117 -0.009 0.000 1.005 434 I CA -0.358 60.975 61.300 0.054 0.000 1.113 434 I CB 2.020 40.047 38.000 0.046 0.000 1.289 434 I HN 0.524 nan 8.210 nan 0.000 0.436 457 V N 0.876 120.711 119.914 -0.132 0.000 2.811 457 V HA 0.821 4.941 4.120 -0.001 0.000 0.302 457 V C 0.296 176.205 176.094 -0.309 0.000 1.063 457 V CA -0.567 61.578 62.300 -0.259 0.000 1.088 457 V CB 0.899 32.494 31.823 -0.380 0.000 0.982 457 V HN 0.815 nan 8.190 nan 0.000 0.485 458 M N 4.905 124.311 119.600 -0.323 0.000 2.383 458 M HA 0.540 5.019 4.480 -0.001 0.000 0.325 458 M C -1.092 175.036 176.300 -0.288 0.000 1.092 458 M CA -0.124 55.069 55.300 -0.178 0.000 0.961 458 M CB 1.609 34.178 32.600 -0.052 0.000 1.672 458 M HN 0.719 nan 8.290 nan 0.000 0.438 459 F N 2.217 122.299 119.950 0.220 0.000 2.420 459 F HA 0.471 4.998 4.527 -0.001 0.000 0.342 459 F C 0.324 176.284 175.800 0.266 0.000 1.113 459 F CA -0.552 57.559 58.000 0.185 0.000 1.059 459 F CB 1.323 40.387 39.000 0.108 0.000 1.128 459 F HN 0.327 nan 8.300 nan 0.000 0.475 460 K N 4.650 125.275 120.400 0.374 0.000 2.426 460 K HA 0.500 4.820 4.320 -0.001 0.000 0.254 460 K C -0.871 175.912 176.600 0.304 0.000 0.936 460 K CA -0.707 55.775 56.287 0.326 0.000 0.801 460 K CB 2.484 35.145 32.500 0.268 0.000 1.139 460 K HN 0.535 nan 8.250 nan 0.000 0.424 461 I N 2.533 123.248 120.570 0.242 0.000 2.598 461 I HA 0.066 4.235 4.170 -0.001 0.000 0.284 461 I C 0.904 177.211 176.117 0.317 0.000 1.140 461 I CA 0.411 61.817 61.300 0.176 0.000 1.420 461 I CB 0.486 38.520 38.000 0.057 0.000 1.387 461 I HN 0.746 nan 8.210 nan 0.000 0.553 462 G N 3.359 112.417 108.800 0.428 0.000 3.211 462 G HA2 0.328 4.287 3.960 -0.001 0.000 0.262 462 G HA3 0.328 4.287 3.960 -0.001 0.000 0.262 462 G C -0.652 174.529 174.900 0.469 0.000 1.352 462 G CA -0.396 45.007 45.100 0.505 0.000 1.004 462 G HN 0.617 nan 8.290 nan 0.000 0.559 463 D N -0.758 119.883 120.400 0.401 0.000 3.278 463 D HA -0.144 4.495 4.640 -0.001 0.000 0.233 463 D C 0.941 177.310 176.300 0.115 0.000 1.149 463 D CA 0.238 54.403 54.000 0.275 0.000 0.957 463 D CB -0.771 40.200 40.800 0.285 0.000 0.913 463 D HN 0.295 nan 8.370 nan 0.000 0.409 464 L N 1.132 122.338 121.223 -0.029 0.000 2.660 464 L HA 0.177 4.517 4.340 -0.001 0.000 0.238 464 L C 2.453 179.220 176.870 -0.172 0.000 1.161 464 L CA 0.492 55.194 54.840 -0.229 0.000 0.937 464 L CB -0.205 41.594 42.059 -0.433 0.000 1.122 464 L HN 0.379 nan 8.230 nan 0.000 0.435 465 G N -1.206 107.556 108.800 -0.063 0.000 2.559 465 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.216 465 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.216 465 G C 1.207 176.013 174.900 -0.155 0.000 1.126 465 G CA 0.299 45.358 45.100 -0.069 0.000 0.778 465 G HN 0.544 nan 8.290 nan 0.000 0.543 466 H N -1.139 117.812 119.070 -0.198 0.000 2.893 466 H HA 0.226 4.782 4.556 -0.001 0.000 0.270 466 H C 0.271 175.492 175.328 -0.180 0.000 1.095 466 H CA -0.524 55.427 56.048 -0.161 0.000 1.186 466 H CB 1.048 30.737 29.762 -0.123 0.000 1.562 466 H HN 0.040 nan 8.280 nan 0.000 0.536 467 V N 2.231 122.067 119.914 -0.131 0.000 2.617 467 V HA -0.039 4.081 4.120 -0.001 0.000 0.304 467 V C 0.815 176.861 176.094 -0.080 0.000 1.040 467 V CA 1.062 63.289 62.300 -0.121 0.000 1.149 467 V CB 1.248 32.988 31.823 -0.138 0.000 0.914 467 V HN 0.284 nan 8.190 nan 0.000 0.487 468 T N 5.190 119.707 114.554 -0.061 0.000 2.883 468 T HA 0.420 4.770 4.350 -0.001 0.000 0.296 468 T C -0.310 174.360 174.700 -0.051 0.000 1.117 468 T CA -0.940 61.122 62.100 -0.062 0.000 1.006 468 T CB 1.129 69.944 68.868 -0.089 0.000 1.191 468 T HN 0.607 nan 8.240 nan 0.000 0.508 469 R N 2.261 122.732 120.500 -0.048 0.000 2.640 469 R HA 0.149 4.488 4.340 -0.001 0.000 0.270 469 R C 1.441 177.708 176.300 -0.057 0.000 1.024 469 R CA -0.006 56.066 56.100 -0.046 0.000 1.085 469 R CB -0.207 30.068 30.300 -0.041 0.000 0.963 469 R HN 0.681 nan 8.270 nan 0.000 0.426 470 I N 1.459 121.997 120.570 -0.053 0.000 2.264 470 I HA -0.269 3.901 4.170 -0.001 0.000 0.248 470 I C 0.919 177.004 176.117 -0.053 0.000 1.111 470 I CA 1.706 62.968 61.300 -0.063 0.000 1.382 470 I CB 0.175 38.136 38.000 -0.066 0.000 1.060 470 I HN 0.461 nan 8.210 nan 0.000 0.418 471 S N 0.027 115.702 115.700 -0.041 0.000 2.677 471 S HA 0.155 4.625 4.470 -0.001 0.000 0.246 471 S C 0.509 175.093 174.600 -0.028 0.000 1.005 471 S CA -0.205 57.977 58.200 -0.029 0.000 1.062 471 S CB -0.194 62.992 63.200 -0.022 0.000 0.778 471 S HN 0.269 nan 8.310 nan 0.000 0.461 472 S N 3.716 119.383 115.700 -0.055 0.000 2.528 472 S HA 0.221 4.691 4.470 -0.001 0.000 0.277 472 S C -1.035 173.528 174.600 -0.062 0.000 1.297 472 S CA -1.291 56.864 58.200 -0.075 0.000 1.052 472 S CB 0.803 63.930 63.200 -0.122 0.000 0.917 472 S HN 0.288 nan 8.310 nan 0.000 0.492 473 P HA 0.100 nan 4.420 nan 0.000 0.235 473 P C 0.010 177.359 177.300 0.083 0.000 1.177 473 P CA 0.587 63.734 63.100 0.078 0.000 0.785 473 P CB 0.092 31.826 31.700 0.056 0.000 0.885 474 Q N 0.235 119.997 119.800 -0.063 0.000 2.337 474 Q HA 0.654 4.993 4.340 -0.001 0.000 0.266 474 Q C -1.147 174.684 176.000 -0.282 0.000 1.023 474 Q CA -0.717 55.025 55.803 -0.102 0.000 0.829 474 Q CB 2.343 31.055 28.738 -0.043 0.000 1.306 474 Q HN -0.043 nan 8.270 nan 0.000 0.449 475 V N 1.082 120.764 119.914 -0.386 0.000 2.656 475 V HA 0.797 4.916 4.120 -0.001 0.000 0.307 475 V C 0.177 176.187 176.094 -0.141 0.000 1.051 475 V CA -0.380 61.701 62.300 -0.366 0.000 0.893 475 V CB 1.599 32.996 31.823 -0.710 0.000 0.999 475 V HN 1.110 nan 8.190 nan 0.000 0.426 476 E N 3.335 123.486 120.200 -0.081 0.000 2.180 476 E HA 0.357 4.706 4.350 -0.001 0.000 0.283 476 E C 0.200 176.874 176.600 0.124 0.000 1.061 476 E CA -0.590 55.811 56.400 0.001 0.000 0.861 476 E CB 0.763 30.412 29.700 -0.086 0.000 1.056 476 E HN 0.774 nan 8.360 nan 0.000 0.407 477 E N 2.777 123.048 120.200 0.118 0.000 2.360 477 E HA 0.338 4.687 4.350 -0.001 0.000 0.269 477 E C 0.613 177.305 176.600 0.154 0.000 1.022 477 E CA -0.016 56.457 56.400 0.122 0.000 0.887 477 E CB 1.002 30.763 29.700 0.102 0.000 0.990 477 E HN 0.494 nan 8.360 nan 0.000 0.426 478 G N 2.615 111.443 108.800 0.047 0.000 2.553 478 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.278 478 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.278 478 G C -0.147 174.759 174.900 0.010 0.000 1.349 478 G CA -0.498 44.527 45.100 -0.125 0.000 1.037 478 G HN 0.777 nan 8.290 nan 0.000 0.508 479 D N -0.683 119.724 120.400 0.011 0.000 2.586 479 D HA -0.046 4.593 4.640 -0.001 0.000 0.234 479 D C 1.717 178.140 176.300 0.204 0.000 1.132 479 D CA 0.267 54.347 54.000 0.132 0.000 0.860 479 D CB 0.761 41.691 40.800 0.217 0.000 1.159 479 D HN 0.128 nan 8.370 nan 0.000 0.490 480 S N 4.052 119.849 115.700 0.162 0.000 2.392 480 S HA -0.232 4.237 4.470 -0.001 0.000 0.232 480 S C 1.767 176.582 174.600 0.359 0.000 1.041 480 S CA 1.171 59.492 58.200 0.202 0.000 1.026 480 S CB 0.034 63.266 63.200 0.054 0.000 0.845 480 S HN 0.563 nan 8.310 nan 0.000 0.465 481 R N -0.563 120.054 120.500 0.195 0.000 2.189 481 R HA 0.078 4.417 4.340 -0.001 0.000 0.218 481 R C 0.782 176.853 176.300 -0.382 0.000 1.074 481 R CA 0.905 56.969 56.100 -0.060 0.000 0.991 481 R CB -0.127 30.039 30.300 -0.222 0.000 0.883 481 R HN 0.419 nan 8.270 nan 0.000 0.457 482 F N -0.506 119.536 119.950 0.154 0.000 2.682 482 F HA 0.198 4.725 4.527 -0.000 0.000 0.308 482 F C 0.225 176.162 175.800 0.228 0.000 1.093 482 F CA -0.657 57.441 58.000 0.164 0.000 1.244 482 F CB 0.464 39.508 39.000 0.073 0.000 1.052 482 F HN -0.113 nan 8.300 nan 0.000 0.573 483 L N 1.514 122.896 121.223 0.265 0.000 2.319 483 L HA 0.627 4.966 4.340 -0.001 0.000 0.280 483 L C 0.439 177.143 176.870 -0.278 0.000 1.099 483 L CA -0.595 54.316 54.840 0.119 0.000 0.828 483 L CB 0.221 42.416 42.059 0.225 0.000 1.150 483 L HN 0.083 nan 8.230 nan 0.000 0.442 484 A N 4.245 126.724 122.820 -0.569 0.000 2.407 484 A HA 0.149 4.468 4.320 -0.001 0.000 0.248 484 A C 1.130 178.443 177.584 -0.451 0.000 1.082 484 A CA 0.037 51.404 52.037 -1.117 0.000 0.785 484 A CB -0.055 18.485 19.000 -0.768 0.000 1.020 484 A HN 0.937 nan 8.150 nan 0.000 0.489 485 N N 0.600 119.055 118.700 -0.408 0.000 2.188 485 N HA -0.173 4.567 4.740 -0.001 0.000 0.184 485 N C 1.571 177.075 175.510 -0.010 0.000 1.018 485 N CA 1.377 54.392 53.050 -0.058 0.000 0.858 485 N CB 0.049 38.521 38.487 -0.025 0.000 0.989 485 N HN 0.845 nan 8.380 nan 0.000 0.426 486 E N 0.902 121.070 120.200 -0.053 0.000 2.160 486 E HA -0.121 4.228 4.350 -0.001 0.000 0.195 486 E C 2.030 178.632 176.600 0.003 0.000 0.991 486 E CA 0.971 57.363 56.400 -0.014 0.000 0.810 486 E CB -0.631 29.077 29.700 0.014 0.000 0.742 486 E HN 0.187 nan 8.360 nan 0.000 0.466 487 V N 1.466 121.403 119.914 0.038 0.000 2.379 487 V HA -0.210 3.909 4.120 -0.001 0.000 0.245 487 V C 2.626 178.805 176.094 0.142 0.000 1.044 487 V CA 1.458 63.848 62.300 0.151 0.000 1.036 487 V CB -0.661 31.246 31.823 0.139 0.000 0.664 487 V HN 0.152 nan 8.190 nan 0.000 0.453 488 L N 0.195 121.478 121.223 0.100 0.000 2.043 488 L HA -0.197 4.143 4.340 -0.001 0.000 0.212 488 L C 2.200 179.095 176.870 0.041 0.000 1.075 488 L CA 1.882 56.775 54.840 0.089 0.000 0.752 488 L CB -0.501 41.635 42.059 0.128 0.000 0.891 488 L HN 0.280 nan 8.230 nan 0.000 0.432 489 Q N 0.587 120.396 119.800 0.015 0.000 2.387 489 Q HA -0.047 4.292 4.340 -0.001 0.000 0.211 489 Q C 0.059 175.977 176.000 -0.137 0.000 0.952 489 Q CA 0.309 56.090 55.803 -0.037 0.000 0.957 489 Q CB -0.406 28.317 28.738 -0.025 0.000 1.002 489 Q HN 0.598 nan 8.270 nan 0.000 0.502 490 E N 0.446 120.533 120.200 -0.190 0.000 2.440 490 E HA -0.219 4.130 4.350 -0.001 0.000 0.246 490 E C -0.127 175.867 176.600 -1.010 0.000 1.165 490 E CA 0.364 56.425 56.400 -0.564 0.000 0.726 490 E CB -1.302 28.221 29.700 -0.294 0.000 1.271 490 E HN 0.181 nan 8.360 nan 0.000 0.397 491 N N 0.394 118.711 118.700 -0.640 0.000 2.546 491 N HA 0.150 4.890 4.740 -0.001 0.000 0.238 491 N C -0.885 174.494 175.510 -0.218 0.000 0.984 491 N CA -0.283 52.512 53.050 -0.425 0.000 0.935 491 N CB 0.394 38.774 38.487 -0.178 0.000 1.122 491 N HN 0.203 nan 8.380 nan 0.000 0.510 492 Y N 1.342 121.606 120.300 -0.060 0.000 2.681 492 Y HA 0.103 4.652 4.550 -0.001 0.000 0.267 492 Y C 1.959 177.781 175.900 -0.130 0.000 1.166 492 Y CA -0.447 57.612 58.100 -0.068 0.000 1.209 492 Y CB 0.853 39.282 38.460 -0.051 0.000 1.161 492 Y HN 0.456 nan 8.280 nan 0.000 0.534 493 T N -0.591 113.895 114.554 -0.114 0.000 2.951 493 T HA -0.107 4.243 4.350 -0.001 0.000 0.268 493 T C 0.637 174.965 174.700 -0.619 0.000 1.073 493 T CA 1.142 63.011 62.100 -0.384 0.000 1.134 493 T CB -0.065 68.528 68.868 -0.459 0.000 0.884 493 T HN 0.365 nan 8.240 nan 0.000 0.479 494 H N 1.051 120.141 119.070 0.033 0.000 2.439 494 H HA 0.288 4.843 4.556 -0.001 0.000 0.230 494 H C 0.475 175.806 175.328 0.004 0.000 1.420 494 H CA -0.652 55.401 56.048 0.009 0.000 1.305 494 H CB 0.434 30.202 29.762 0.009 0.000 1.667 494 H HN 0.151 nan 8.280 nan 0.000 0.515 495 L N 2.051 123.304 121.223 0.049 0.000 2.043 495 L HA -0.089 4.250 4.340 -0.001 0.000 0.212 495 L C -0.483 176.366 176.870 -0.035 0.000 1.075 495 L CA 1.538 56.388 54.840 0.017 0.000 0.752 495 L CB -1.510 40.533 42.059 -0.027 0.000 0.891 495 L HN 0.308 nan 8.230 nan 0.000 0.432 496 P HA -0.176 nan 4.420 nan 0.000 0.217 496 P C 1.239 178.522 177.300 -0.028 0.000 1.148 496 P CA 1.248 64.145 63.100 -0.339 0.000 0.828 496 P CB -0.034 31.372 31.700 -0.489 0.000 0.783 497 K N -0.841 119.590 120.400 0.051 0.000 2.439 497 K HA 0.116 4.436 4.320 -0.001 0.000 0.197 497 K C 1.815 178.501 176.600 0.144 0.000 1.041 497 K CA 0.858 57.209 56.287 0.107 0.000 0.970 497 K CB -0.650 31.904 32.500 0.090 0.000 0.773 497 K HN 0.115 nan 8.250 nan 0.000 0.479 498 A N 1.440 124.331 122.820 0.117 0.000 1.970 498 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 498 A C 1.551 179.244 177.584 0.183 0.000 1.170 498 A CA 1.111 53.221 52.037 0.123 0.000 0.645 498 A CB -0.043 19.001 19.000 0.074 0.000 0.816 498 A HN 0.098 nan 8.150 nan 0.000 0.447 499 D N 0.229 120.737 120.400 0.179 0.000 2.149 499 D HA -0.086 4.553 4.640 -0.001 0.000 0.201 499 D C 1.898 178.296 176.300 0.163 0.000 0.972 499 D CA 0.707 54.821 54.000 0.190 0.000 0.835 499 D CB -0.173 40.800 40.800 0.288 0.000 0.966 499 D HN 0.321 nan 8.370 nan 0.000 0.476 500 I N 0.614 121.293 120.570 0.182 0.000 2.127 500 I HA -0.245 3.925 4.170 -0.001 0.000 0.241 500 I C 2.373 178.561 176.117 0.117 0.000 1.075 500 I CA 0.891 62.267 61.300 0.127 0.000 1.334 500 I CB -1.190 36.882 38.000 0.120 0.000 1.040 500 I HN -0.014 nan 8.210 nan 0.000 0.405 501 F N 1.991 121.951 119.950 0.017 0.000 2.091 501 F HA -0.281 4.245 4.527 -0.001 0.000 0.299 501 F C 2.520 178.325 175.800 0.008 0.000 1.103 501 F CA 2.142 60.138 58.000 -0.007 0.000 1.228 501 F CB -0.083 38.911 39.000 -0.010 0.000 0.984 501 F HN 0.044 nan 8.300 nan 0.000 0.477 502 A N 0.376 123.399 122.820 0.338 0.000 1.969 502 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 502 A C 2.292 179.938 177.584 0.103 0.000 1.169 502 A CA 1.357 53.570 52.037 0.295 0.000 0.635 502 A CB -1.037 18.118 19.000 0.259 0.000 0.810 502 A HN 0.574 nan 8.150 nan 0.000 0.445 503 L N -0.650 120.577 121.223 0.006 0.000 2.017 503 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 503 L C 2.961 179.765 176.870 -0.110 0.000 1.073 503 L CA 1.418 56.212 54.840 -0.076 0.000 0.745 503 L CB -0.534 41.479 42.059 -0.077 0.000 0.894 503 L HN 0.443 nan 8.230 nan 0.000 0.432 504 A N -0.157 122.576 122.820 -0.146 0.000 1.903 504 A HA -0.269 4.051 4.320 -0.001 0.000 0.219 504 A C 1.996 179.446 177.584 -0.223 0.000 1.191 504 A CA 1.839 53.742 52.037 -0.225 0.000 0.638 504 A CB -0.747 18.064 19.000 -0.314 0.000 0.823 504 A HN 0.402 nan 8.150 nan 0.000 0.451 505 L N -0.396 120.710 121.223 -0.195 0.000 2.217 505 L HA -0.060 4.280 4.340 -0.001 0.000 0.211 505 L C 2.630 179.557 176.870 0.095 0.000 1.107 505 L CA 2.141 56.904 54.840 -0.128 0.000 0.783 505 L CB -1.531 40.423 42.059 -0.176 0.000 0.919 505 L HN 0.383 nan 8.230 nan 0.000 0.442 506 T N -0.971 113.662 114.554 0.132 0.000 2.708 506 T HA -0.143 4.207 4.350 -0.001 0.000 0.266 506 T C 2.078 176.696 174.700 -0.137 0.000 1.037 506 T CA 1.475 63.573 62.100 -0.003 0.000 1.146 506 T CB -0.169 68.586 68.868 -0.187 0.000 0.865 506 T HN 0.089 nan 8.240 nan 0.000 0.435 507 V N 1.243 121.056 119.914 -0.169 0.000 2.427 507 V HA -0.066 4.053 4.120 -0.001 0.000 0.248 507 V C 1.709 177.701 176.094 -0.170 0.000 1.051 507 V CA 0.765 62.947 62.300 -0.196 0.000 1.048 507 V CB -0.574 31.161 31.823 -0.146 0.000 0.666 507 V HN 0.255 nan 8.190 nan 0.000 0.456 511 A N -0.087 122.693 122.820 -0.066 0.000 2.206 511 A HA 0.444 4.764 4.320 -0.001 0.000 0.211 511 A C 1.940 179.449 177.584 -0.125 0.000 1.158 511 A CA 1.509 53.550 52.037 0.007 0.000 0.761 511 A CB -0.731 18.258 19.000 -0.019 0.000 0.801 511 A HN 2.328 nan 8.150 nan 0.000 0.473 512 G N -2.323 106.360 108.800 -0.194 0.000 2.163 512 G HA2 0.174 4.134 3.960 -0.001 0.000 0.213 512 G HA3 0.174 4.134 3.960 -0.001 0.000 0.213 512 G C 0.436 175.133 174.900 -0.339 0.000 0.991 512 G CA 0.119 44.876 45.100 -0.572 0.000 0.653 512 G HN 1.532 nan 8.290 nan 0.000 0.518 513 A N 0.207 122.925 122.820 -0.169 0.000 2.547 513 A HA 0.462 4.781 4.320 -0.001 0.000 0.233 513 A C 0.869 178.446 177.584 -0.011 0.000 1.067 513 A CA 0.457 52.434 52.037 -0.101 0.000 0.763 513 A CB 0.286 19.221 19.000 -0.110 0.000 1.007 513 A HN 0.383 nan 8.150 nan 0.000 0.506 514 E N 0.826 121.032 120.200 0.009 0.000 2.438 514 E HA 0.140 4.490 4.350 -0.001 0.000 0.261 514 E C -2.043 174.515 176.600 -0.070 0.000 1.103 514 E CA -1.160 55.256 56.400 0.026 0.000 0.959 514 E CB -0.395 29.320 29.700 0.025 0.000 0.958 514 E HN 0.380 nan 8.360 nan 0.000 0.447 515 P HA -0.029 nan 4.420 nan 0.000 0.262 515 P C -0.273 176.968 177.300 -0.099 0.000 1.182 515 P CA 0.379 63.406 63.100 -0.122 0.000 0.761 515 P CB 0.296 31.918 31.700 -0.130 0.000 0.795 516 L N 5.666 126.811 121.223 -0.130 0.000 2.467 516 L HA 0.242 4.582 4.340 -0.001 0.000 0.270 516 L C -1.507 175.310 176.870 -0.088 0.000 1.205 516 L CA -1.784 52.957 54.840 -0.166 0.000 0.828 516 L CB -0.211 41.638 42.059 -0.351 0.000 1.101 516 L HN 0.297 nan 8.230 nan 0.000 0.479 517 P HA 0.170 nan 4.420 nan 0.000 0.275 517 P C -0.402 176.984 177.300 0.143 0.000 1.228 517 P CA -0.368 62.761 63.100 0.049 0.000 0.786 517 P CB 1.004 32.755 31.700 0.084 0.000 0.927 518 R N 1.476 122.022 120.500 0.077 0.000 2.173 518 R HA 0.070 4.409 4.340 -0.001 0.000 0.208 518 R C 0.434 176.617 176.300 -0.195 0.000 1.035 518 R CA 0.723 56.837 56.100 0.024 0.000 1.004 518 R CB -0.128 30.156 30.300 -0.025 0.000 0.917 518 R HN 0.682 nan 8.270 nan 0.000 0.462 519 N N -1.884 116.716 118.700 -0.166 0.000 3.387 519 N HA 0.401 5.141 4.740 -0.001 0.000 0.294 519 N C -0.269 175.215 175.510 -0.044 0.000 1.519 519 N CA -0.178 52.672 53.050 -0.334 0.000 0.875 519 N CB 0.323 38.617 38.487 -0.321 0.000 1.657 519 N HN 0.049 nan 8.380 nan 0.000 0.527 520 G N -1.756 107.042 108.800 -0.004 0.000 2.681 520 G HA2 0.063 4.023 3.960 -0.001 0.000 0.220 520 G HA3 0.063 4.023 3.960 -0.001 0.000 0.220 520 G C 0.417 175.468 174.900 0.252 0.000 1.353 520 G CA 1.182 46.352 45.100 0.116 0.000 0.872 520 G HN 1.254 nan 8.290 nan 0.000 0.557 521 D N -1.596 118.917 120.400 0.189 0.000 2.149 521 D HA 0.277 4.917 4.640 -0.001 0.000 0.201 521 D C 2.905 179.313 176.300 0.180 0.000 0.972 521 D CA 3.511 57.630 54.000 0.199 0.000 0.835 521 D CB -0.899 39.962 40.800 0.102 0.000 0.966 521 D HN 1.659 nan 8.370 nan 0.000 0.476 522 Q N -1.111 118.764 119.800 0.126 0.000 2.124 522 Q HA -0.028 4.311 4.340 -0.001 0.000 0.202 522 Q C 2.018 178.067 176.000 0.082 0.000 0.977 522 Q CA 1.664 57.513 55.803 0.077 0.000 0.850 522 Q CB -1.477 27.286 28.738 0.041 0.000 0.901 522 Q HN 0.888 nan 8.270 nan 0.000 0.429 523 W N 0.520 121.777 121.300 -0.071 0.000 2.315 523 W HA -0.243 4.416 4.660 -0.002 0.000 0.323 523 W C 2.399 178.822 176.519 -0.160 0.000 1.233 523 W CA 2.110 59.366 57.345 -0.149 0.000 1.267 523 W CB -0.094 29.223 29.460 -0.238 0.000 1.160 523 W HN 0.609 nan 8.180 nan 0.000 0.474 524 H N -0.552 118.741 119.070 0.373 0.000 2.387 524 H HA -0.154 4.401 4.556 -0.001 0.000 0.299 524 H C 1.867 177.198 175.328 0.005 0.000 1.090 524 H CA 1.947 58.114 56.048 0.199 0.000 1.332 524 H CB -0.673 29.224 29.762 0.225 0.000 1.386 524 H HN 0.248 nan 8.280 nan 0.000 0.516 525 E N 0.981 121.243 120.200 0.104 0.000 2.110 525 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 525 E C 2.306 178.864 176.600 -0.069 0.000 0.988 525 E CA 0.685 57.093 56.400 0.013 0.000 0.804 525 E CB -0.247 29.459 29.700 0.010 0.000 0.745 525 E HN 0.429 nan 8.360 nan 0.000 0.458 526 I N -0.178 120.309 120.570 -0.139 0.000 2.202 526 I HA -0.225 3.945 4.170 -0.001 0.000 0.242 526 I C 2.140 178.164 176.117 -0.156 0.000 1.091 526 I CA 0.898 62.080 61.300 -0.196 0.000 1.368 526 I CB -0.166 37.667 38.000 -0.279 0.000 1.058 526 I HN -0.031 nan 8.210 nan 0.000 0.410 527 R N 0.765 121.137 120.500 -0.214 0.000 2.241 527 R HA -0.085 4.255 4.340 -0.001 0.000 0.224 527 R C 1.927 178.189 176.300 -0.063 0.000 1.101 527 R CA 0.733 56.742 56.100 -0.151 0.000 0.995 527 R CB -0.458 29.598 30.300 -0.407 0.000 0.870 527 R HN 0.366 nan 8.270 nan 0.000 0.463 528 Q N -0.684 119.080 119.800 -0.060 0.000 2.482 528 Q HA 0.115 4.455 4.340 -0.001 0.000 0.209 528 Q C 0.524 176.450 176.000 -0.122 0.000 0.961 528 Q CA 0.903 56.665 55.803 -0.068 0.000 0.945 528 Q CB 0.497 29.212 28.738 -0.039 0.000 1.012 528 Q HN 0.504 nan 8.270 nan 0.000 0.515 529 G N -0.369 108.358 108.800 -0.122 0.000 2.134 529 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.209 529 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.209 529 G C 0.174 174.982 174.900 -0.152 0.000 0.993 529 G CA 0.195 45.197 45.100 -0.164 0.000 0.669 529 G HN 0.524 nan 8.290 nan 0.000 0.519 530 R N 0.358 120.775 120.500 -0.139 0.000 2.265 530 R HA 0.814 5.153 4.340 -0.001 0.000 0.328 530 R C 0.479 176.684 176.300 -0.157 0.000 0.969 530 R CA -0.362 55.661 56.100 -0.129 0.000 0.832 530 R CB 0.432 30.674 30.300 -0.096 0.000 1.139 530 R HN 0.676 nan 8.270 nan 0.000 0.457 531 L N 3.782 124.907 121.223 -0.164 0.000 2.490 531 L HA 0.206 4.546 4.340 -0.001 0.000 0.274 531 L C -1.637 175.137 176.870 -0.159 0.000 1.201 531 L CA -1.419 53.309 54.840 -0.187 0.000 0.869 531 L CB 0.576 42.523 42.059 -0.186 0.000 1.123 531 L HN 0.541 nan 8.230 nan 0.000 0.484 532 P HA 0.028 nan 4.420 nan 0.000 0.269 532 P C -0.420 176.810 177.300 -0.118 0.000 1.217 532 P CA -0.431 62.586 63.100 -0.139 0.000 0.783 532 P CB 0.388 31.994 31.700 -0.156 0.000 0.898 533 R N 1.861 122.306 120.500 -0.092 0.000 2.522 533 R HA 0.175 4.514 4.340 -0.001 0.000 0.284 533 R C -0.538 175.706 176.300 -0.094 0.000 1.032 533 R CA 0.144 56.196 56.100 -0.079 0.000 1.049 533 R CB -0.330 29.935 30.300 -0.058 0.000 0.956 533 R HN 0.416 nan 8.270 nan 0.000 0.422 534 I N 7.561 128.075 120.570 -0.094 0.000 2.362 534 I HA 0.255 4.424 4.170 -0.001 0.000 0.289 534 I C -1.499 174.563 176.117 -0.093 0.000 0.994 534 I CA -2.185 59.050 61.300 -0.108 0.000 1.158 534 I CB 2.187 40.132 38.000 -0.093 0.000 1.315 534 I HN 0.578 nan 8.210 nan 0.000 0.451 535 P HA 0.056 nan 4.420 nan 0.000 0.235 535 P C -1.074 176.225 177.300 -0.002 0.000 1.725 535 P CA 0.034 63.079 63.100 -0.091 0.000 0.894 535 P CB -0.110 31.480 31.700 -0.184 0.000 1.704 536 Q N -1.841 117.968 119.800 0.014 0.000 2.527 536 Q HA 0.387 4.726 4.340 -0.001 0.000 0.280 536 Q C -1.772 174.258 176.000 0.050 0.000 0.977 536 Q CA -1.062 54.782 55.803 0.068 0.000 0.837 536 Q CB 0.964 29.780 28.738 0.130 0.000 1.454 536 Q HN -0.238 nan 8.270 nan 0.000 0.387 537 V N 2.887 122.834 119.914 0.056 0.000 2.455 537 V HA 0.303 4.423 4.120 -0.001 0.000 0.273 537 V C -0.046 176.089 176.094 0.068 0.000 1.045 537 V CA -0.184 62.145 62.300 0.047 0.000 0.976 537 V CB 0.282 32.128 31.823 0.039 0.000 0.993 537 V HN 0.583 nan 8.190 nan 0.000 0.475 538 L N 4.160 125.429 121.223 0.077 0.000 2.334 538 L HA 0.528 4.867 4.340 -0.001 0.000 0.272 538 L C 0.755 177.691 176.870 0.111 0.000 1.020 538 L CA -0.566 54.353 54.840 0.133 0.000 0.812 538 L CB 2.114 44.296 42.059 0.204 0.000 1.264 538 L HN 0.757 nan 8.230 nan 0.000 0.439 539 S N 0.622 116.402 115.700 0.132 0.000 2.558 539 S HA -0.031 4.439 4.470 -0.001 0.000 0.291 539 S C 0.758 175.419 174.600 0.102 0.000 1.306 539 S CA -0.270 57.992 58.200 0.103 0.000 1.056 539 S CB 0.817 64.074 63.200 0.095 0.000 0.836 539 S HN 0.731 nan 8.310 nan 0.000 0.504 540 Q N 2.228 122.065 119.800 0.061 0.000 2.133 540 Q HA -0.211 4.128 4.340 -0.001 0.000 0.208 540 Q C 2.770 178.798 176.000 0.047 0.000 0.991 540 Q CA 2.189 58.015 55.803 0.038 0.000 0.867 540 Q CB -0.841 27.913 28.738 0.028 0.000 0.911 540 Q HN 1.050 nan 8.270 nan 0.000 0.417 541 E N 0.665 120.912 120.200 0.078 0.000 2.077 541 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 541 E C 1.487 178.153 176.600 0.110 0.000 0.989 541 E CA 1.298 57.754 56.400 0.094 0.000 0.800 541 E CB -0.848 28.919 29.700 0.112 0.000 0.746 541 E HN 0.385 nan 8.360 nan 0.000 0.452 542 F N 1.838 121.767 119.950 -0.035 0.000 2.113 542 F HA -0.061 4.465 4.527 -0.001 0.000 0.297 542 F C 2.586 178.339 175.800 -0.079 0.000 1.103 542 F CA 2.219 60.180 58.000 -0.066 0.000 1.248 542 F CB -0.604 38.368 39.000 -0.047 0.000 0.999 542 F HN 0.182 nan 8.300 nan 0.000 0.475 543 T N 0.452 114.907 114.554 -0.166 0.000 2.665 543 T HA -0.240 4.110 4.350 -0.001 0.000 0.268 543 T C 1.764 176.341 174.700 -0.204 0.000 1.035 543 T CA 1.973 63.928 62.100 -0.241 0.000 1.151 543 T CB -0.376 68.430 68.868 -0.104 0.000 0.862 543 T HN 0.374 nan 8.240 nan 0.000 0.438 544 E N 0.413 120.547 120.200 -0.110 0.000 2.097 544 E HA -0.147 4.203 4.350 -0.001 0.000 0.196 544 E C 2.129 178.662 176.600 -0.112 0.000 1.000 544 E CA 1.027 57.381 56.400 -0.076 0.000 0.804 544 E CB -0.258 29.434 29.700 -0.013 0.000 0.740 544 E HN 0.272 nan 8.360 nan 0.000 0.454 545 L N 0.870 121.993 121.223 -0.168 0.000 2.044 545 L HA -0.116 4.223 4.340 -0.001 0.000 0.205 545 L C 2.017 178.731 176.870 -0.260 0.000 1.075 545 L CA 1.452 56.157 54.840 -0.224 0.000 0.747 545 L CB -0.397 41.454 42.059 -0.347 0.000 0.903 545 L HN 0.110 nan 8.230 nan 0.000 0.435 546 L N -0.228 120.759 121.223 -0.392 0.000 2.051 546 L HA -0.304 4.036 4.340 -0.001 0.000 0.214 546 L C 2.686 179.394 176.870 -0.270 0.000 1.076 546 L CA 2.051 56.662 54.840 -0.383 0.000 0.758 546 L CB -0.695 41.053 42.059 -0.519 0.000 0.890 546 L HN 0.370 nan 8.230 nan 0.000 0.433 547 K N -0.281 119.989 120.400 -0.216 0.000 2.062 547 K HA -0.130 4.189 4.320 -0.001 0.000 0.205 547 K C 2.068 178.619 176.600 -0.081 0.000 1.051 547 K CA 0.860 57.054 56.287 -0.154 0.000 0.941 547 K CB -0.028 32.402 32.500 -0.117 0.000 0.719 547 K HN 0.039 nan 8.250 nan 0.000 0.440 548 V N 1.221 121.106 119.914 -0.048 0.000 2.490 548 V HA -0.243 3.876 4.120 -0.001 0.000 0.250 548 V C 1.980 178.080 176.094 0.009 0.000 1.061 548 V CA 1.721 64.031 62.300 0.017 0.000 1.064 548 V CB -0.234 31.596 31.823 0.012 0.000 0.670 548 V HN 0.419 nan 8.190 nan 0.000 0.461 549 M N -0.245 119.315 119.600 -0.067 0.000 2.374 549 M HA -0.024 4.455 4.480 -0.001 0.000 0.264 549 M C 1.559 177.804 176.300 -0.092 0.000 1.067 549 M CA 1.686 56.943 55.300 -0.072 0.000 1.103 549 M CB -0.182 32.339 32.600 -0.131 0.000 1.402 549 M HN 0.557 nan 8.290 nan 0.000 0.444 550 I N -3.937 116.538 120.570 -0.160 0.000 3.927 550 I HA 0.189 4.359 4.170 -0.001 0.000 0.332 550 I C 0.633 176.781 176.117 0.052 0.000 1.485 550 I CA -0.587 60.572 61.300 -0.235 0.000 1.131 550 I CB -0.417 37.204 38.000 -0.631 0.000 1.092 550 I HN 0.021 nan 8.210 nan 0.000 0.410 551 H N 4.653 123.728 119.070 0.010 0.000 3.094 551 H HA 0.072 4.627 4.556 -0.000 0.000 0.320 551 H C -1.392 173.978 175.328 0.070 0.000 1.000 551 H CA -0.581 55.481 56.048 0.022 0.000 1.413 551 H CB 1.323 31.086 29.762 0.001 0.000 1.405 551 H HN 0.123 nan 8.280 nan 0.000 0.586 552 P HA -0.176 nan 4.420 nan 0.000 0.216 552 P C 0.353 177.735 177.300 0.137 0.000 1.150 552 P CA 1.185 64.286 63.100 0.002 0.000 0.843 552 P CB 0.148 31.789 31.700 -0.099 0.000 0.787 553 D N 0.241 120.858 120.400 0.361 0.000 2.336 553 D HA 0.060 4.700 4.640 -0.001 0.000 0.249 553 D C -1.418 174.949 176.300 0.111 0.000 1.213 553 D CA -2.507 51.617 54.000 0.208 0.000 0.870 553 D CB 0.696 41.590 40.800 0.156 0.000 1.076 553 D HN 0.060 nan 8.370 nan 0.000 0.483 554 P HA -0.086 nan 4.420 nan 0.000 0.226 554 P C 0.667 177.887 177.300 -0.134 0.000 1.153 554 P CA 0.714 63.816 63.100 0.003 0.000 0.777 554 P CB 0.407 32.136 31.700 0.048 0.000 0.794 555 E N -0.309 119.735 120.200 -0.261 0.000 2.274 555 E HA -0.083 4.267 4.350 -0.001 0.000 0.194 555 E C 2.035 178.529 176.600 -0.176 0.000 0.996 555 E CA 0.377 56.597 56.400 -0.300 0.000 0.840 555 E CB -0.107 29.418 29.700 -0.293 0.000 0.772 555 E HN 0.168 nan 8.360 nan 0.000 0.491 556 R N 0.944 121.338 120.500 -0.178 0.000 2.153 556 R HA 0.074 4.414 4.340 -0.001 0.000 0.218 556 R C 0.712 176.938 176.300 -0.124 0.000 1.072 556 R CA 0.293 56.253 56.100 -0.234 0.000 0.990 556 R CB -0.072 29.869 30.300 -0.598 0.000 0.889 556 R HN 0.103 nan 8.270 nan 0.000 0.452 557 R N 1.892 122.365 120.500 -0.046 0.000 2.590 557 R HA 0.090 4.429 4.340 -0.001 0.000 0.274 557 R C -2.058 174.248 176.300 0.010 0.000 1.061 557 R CA -1.284 54.824 56.100 0.013 0.000 1.081 557 R CB -0.046 30.294 30.300 0.066 0.000 0.984 557 R HN 0.045 nan 8.270 nan 0.000 0.448 558 P HA -0.013 nan 4.420 nan 0.000 0.272 558 P C -0.414 176.922 177.300 0.060 0.000 1.223 558 P CA -0.270 62.858 63.100 0.046 0.000 0.784 558 P CB 0.935 32.681 31.700 0.076 0.000 0.923 559 S N 0.780 116.519 115.700 0.065 0.000 2.634 559 S HA 0.335 4.804 4.470 -0.001 0.000 0.261 559 S C 1.552 176.214 174.600 0.104 0.000 1.271 559 S CA -0.010 58.247 58.200 0.095 0.000 0.985 559 S CB 0.015 63.267 63.200 0.085 0.000 0.968 559 S HN 0.536 nan 8.310 nan 0.000 0.568 560 A N 0.339 123.240 122.820 0.135 0.000 1.968 560 A HA 0.012 4.332 4.320 -0.001 0.000 0.217 560 A C 2.125 179.746 177.584 0.060 0.000 1.169 560 A CA 1.252 53.333 52.037 0.072 0.000 0.638 560 A CB -0.791 18.208 19.000 -0.002 0.000 0.812 560 A HN 0.867 nan 8.150 nan 0.000 0.446 561 M N -0.574 119.071 119.600 0.075 0.000 2.132 561 M HA -0.090 4.389 4.480 -0.001 0.000 0.263 561 M C 2.319 178.657 176.300 0.064 0.000 1.065 561 M CA 1.463 56.803 55.300 0.066 0.000 1.122 561 M CB -0.218 32.422 32.600 0.066 0.000 1.365 561 M HN 0.448 nan 8.290 nan 0.000 0.411 562 A N 0.277 123.138 122.820 0.067 0.000 1.930 562 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 562 A C 1.944 179.596 177.584 0.113 0.000 1.175 562 A CA 1.265 53.345 52.037 0.070 0.000 0.627 562 A CB -0.884 18.154 19.000 0.063 0.000 0.815 562 A HN 0.534 nan 8.150 nan 0.000 0.443 563 L N 0.379 121.666 121.223 0.107 0.000 1.989 563 L HA -0.161 4.179 4.340 -0.001 0.000 0.211 563 L C 2.584 179.518 176.870 0.106 0.000 1.071 563 L CA 2.584 57.488 54.840 0.106 0.000 0.749 563 L CB -0.518 41.572 42.059 0.052 0.000 0.890 563 L HN 0.403 nan 8.230 nan 0.000 0.431 564 V N -2.341 117.617 119.914 0.074 0.000 2.809 564 V HA -0.156 3.964 4.120 -0.001 0.000 0.256 564 V C 2.023 178.162 176.094 0.075 0.000 1.080 564 V CA 1.655 63.994 62.300 0.064 0.000 1.102 564 V CB -0.792 31.061 31.823 0.049 0.000 0.705 564 V HN 0.536 nan 8.190 nan 0.000 0.475 565 K N -0.279 120.168 120.400 0.078 0.000 2.444 565 K HA 0.141 4.461 4.320 -0.001 0.000 0.193 565 K C 0.775 177.418 176.600 0.071 0.000 1.024 565 K CA -0.200 56.124 56.287 0.061 0.000 1.077 565 K CB -0.209 32.313 32.500 0.038 0.000 0.833 565 K HN 0.595 nan 8.250 nan 0.000 0.517 566 H N 0.861 119.946 119.070 0.025 0.000 2.790 566 H HA -0.026 4.530 4.556 -0.001 0.000 0.358 566 H C 1.151 176.495 175.328 0.026 0.000 1.103 566 H CA 0.641 56.706 56.048 0.027 0.000 1.426 566 H CB 1.259 31.042 29.762 0.035 0.000 1.424 566 H HN 0.155 nan 8.280 nan 0.000 0.599 567 S N 2.892 118.609 115.700 0.029 0.000 2.383 567 S HA -0.162 4.307 4.470 -0.001 0.000 0.227 567 S C 2.191 176.905 174.600 0.191 0.000 1.026 567 S CA 1.028 59.277 58.200 0.083 0.000 0.981 567 S CB -0.702 62.492 63.200 -0.011 0.000 0.818 567 S HN 0.451 nan 8.310 nan 0.000 0.472 568 V N 1.617 121.771 119.914 0.401 0.000 2.469 568 V HA -0.021 4.099 4.120 -0.001 0.000 0.251 568 V C 1.900 178.052 176.094 0.095 0.000 1.064 568 V CA 1.752 64.180 62.300 0.213 0.000 1.066 568 V CB -0.527 31.398 31.823 0.170 0.000 0.667 568 V HN 0.648 nan 8.190 nan 0.000 0.461 569 L N -1.179 120.113 121.223 0.114 0.000 2.585 569 L HA 0.112 4.451 4.340 -0.001 0.000 0.226 569 L C 2.144 179.037 176.870 0.038 0.000 1.113 569 L CA 0.271 55.138 54.840 0.046 0.000 0.876 569 L CB -0.231 41.861 42.059 0.056 0.000 1.072 569 L HN 0.342 nan 8.230 nan 0.000 0.468 570 L N -0.734 120.521 121.223 0.054 0.000 1.990 570 L HA -0.150 4.189 4.340 -0.001 0.000 0.213 570 L C 0.951 177.832 176.870 0.018 0.000 1.072 570 L CA 1.546 56.408 54.840 0.036 0.000 0.755 570 L CB 0.101 42.181 42.059 0.035 0.000 0.889 570 L HN 0.219 nan 8.230 nan 0.000 0.432 571 S N 0.000 115.706 115.700 0.009 0.000 2.498 571 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 571 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 571 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 571 S HN 0.000 nan 8.310 nan 0.000 0.517