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 3dga_1_C DATA FIRST_RESID 284 DATA SEQUENCE DEEEDDFVYF NFNKEKEEKN KNSIHPNDFQ IYNSLKYKYH PEYQYLNIIY DATA SEQUENCE DIMMNGNKQS DRTGVGVLSK FGYIMKFDLS QYFPLLTTKK LFLRGIIEEL DATA SEQUENCE LWFIRGETNG NTLLNKNVRI WEANGTREFL DNRKLFHREV NDLGPIYGFQ DATA SEQUENCE WRHFGAEYTN MYDNYENKGV DQLKNIINLI KNDPTSRRIL LCAWNVKDLD DATA SEQUENCE QMALPPCHIL CQFYVFDGKL SCIMYQRSCD LGLGVPFNIA SYSIFTHMIA DATA SEQUENCE QVCNLQPAQF IHVLGNAHVY NNHIDSLKIQ LNRIPYPFPT LKLNPDIKNI DATA SEQUENCE EDFTISDFTI QNYVHHEKIS MDMAA 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 284 D HA 0.000 nan 4.640 nan 0.000 0.175 284 D C 0.000 176.276 176.300 -0.039 0.000 2.045 284 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 284 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 285 E N 1.299 121.481 120.200 -0.030 0.000 2.268 285 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 285 E C 1.341 177.916 176.600 -0.042 0.000 0.995 285 E CA 1.236 57.620 56.400 -0.027 0.000 0.836 285 E CB 0.136 29.828 29.700 -0.014 0.000 0.763 285 E HN 0.485 nan 8.360 nan 0.000 0.491 286 E N 0.955 121.128 120.200 -0.045 0.000 2.150 286 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 286 E C 1.762 178.326 176.600 -0.061 0.000 0.985 286 E CA 0.728 57.098 56.400 -0.051 0.000 0.814 286 E CB -0.086 29.593 29.700 -0.035 0.000 0.752 286 E HN 0.323 nan 8.360 nan 0.000 0.466 287 E N 1.205 121.361 120.200 -0.073 0.000 2.108 287 E HA -0.262 4.088 4.350 -0.000 0.000 0.203 287 E C 1.618 178.156 176.600 -0.103 0.000 1.022 287 E CA 1.768 58.115 56.400 -0.089 0.000 0.823 287 E CB -0.177 29.468 29.700 -0.093 0.000 0.744 287 E HN 0.250 nan 8.360 nan 0.000 0.456 288 D N 0.338 120.629 120.400 -0.181 0.000 2.144 288 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 288 D C 1.492 177.351 176.300 -0.735 0.000 0.978 288 D CA 0.844 54.590 54.000 -0.424 0.000 0.833 288 D CB -0.180 40.412 40.800 -0.348 0.000 0.961 288 D HN 0.090 nan 8.370 nan 0.000 0.470 289 D N -0.427 119.747 120.400 -0.377 0.000 2.178 289 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 289 D C 1.735 177.859 176.300 -0.294 0.000 0.980 289 D CA 0.383 54.203 54.000 -0.301 0.000 0.842 289 D CB -0.282 40.358 40.800 -0.267 0.000 0.948 289 D HN 0.235 nan 8.370 nan 0.000 0.472 290 F N 1.436 121.221 119.950 -0.276 0.000 2.102 290 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 290 F C 2.210 177.986 175.800 -0.039 0.000 1.105 290 F CA 1.056 58.989 58.000 -0.112 0.000 1.239 290 F CB -0.210 38.740 39.000 -0.084 0.000 0.991 290 F HN -0.226 nan 8.300 nan 0.000 0.474 291 V N -0.145 119.800 119.914 0.051 0.000 2.287 291 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 291 V C 2.191 178.319 176.094 0.056 0.000 1.053 291 V CA 2.081 64.385 62.300 0.007 0.000 1.027 291 V CB -1.149 30.618 31.823 -0.092 0.000 0.646 291 V HN 0.362 nan 8.190 nan 0.000 0.447 292 Y N -1.251 119.112 120.300 0.104 0.000 2.114 292 Y HA -0.132 4.418 4.550 -0.000 0.000 0.284 292 Y C 2.268 178.368 175.900 0.334 0.000 1.143 292 Y CA 0.573 58.766 58.100 0.155 0.000 1.135 292 Y CB -1.296 37.211 38.460 0.077 0.000 0.980 292 Y HN 0.175 nan 8.280 nan 0.000 0.499 293 F N 0.456 120.505 119.950 0.165 0.000 2.481 293 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 293 F C 1.345 177.191 175.800 0.077 0.000 1.095 293 F CA 0.745 58.809 58.000 0.108 0.000 1.465 293 F CB -0.664 38.319 39.000 -0.029 0.000 1.098 293 F HN 0.210 nan 8.300 nan 0.000 0.585 294 N N -0.620 118.199 118.700 0.199 0.000 2.234 294 N HA -0.022 4.718 4.740 -0.000 0.000 0.227 294 N C 1.543 177.095 175.510 0.070 0.000 1.151 294 N CA 0.002 53.068 53.050 0.027 0.000 0.865 294 N CB -0.094 38.339 38.487 -0.091 0.000 1.066 294 N HN 0.274 nan 8.380 nan 0.000 0.515 295 F N 0.507 120.486 119.950 0.049 0.000 2.373 295 F HA 0.009 4.536 4.527 -0.001 0.000 0.300 295 F C 1.055 176.865 175.800 0.018 0.000 1.080 295 F CA 0.752 58.783 58.000 0.053 0.000 1.417 295 F CB -0.531 38.514 39.000 0.076 0.000 1.070 295 F HN -0.149 nan 8.300 nan 0.000 0.546 296 N N 0.156 118.277 118.700 -0.966 0.000 2.275 296 N HA 0.066 4.806 4.740 -0.000 0.000 0.236 296 N C -0.863 174.424 175.510 -0.371 0.000 1.154 296 N CA -0.088 52.463 53.050 -0.831 0.000 0.866 296 N CB 0.038 37.858 38.487 -1.111 0.000 1.093 296 N HN -0.020 nan 8.380 nan 0.000 0.515 297 K N 1.311 121.573 120.400 -0.230 0.000 2.300 297 K HA 0.221 4.541 4.320 -0.000 0.000 0.264 297 K C -0.115 176.433 176.600 -0.087 0.000 1.083 297 K CA -0.132 56.077 56.287 -0.129 0.000 0.958 297 K CB 0.921 33.371 32.500 -0.083 0.000 1.318 297 K HN 0.349 nan 8.250 nan 0.000 0.448 298 E N 1.735 121.885 120.200 -0.084 0.000 2.376 298 E HA 0.033 4.383 4.350 -0.000 0.000 0.254 298 E C -0.129 176.453 176.600 -0.031 0.000 1.213 298 E CA -0.598 55.770 56.400 -0.053 0.000 0.945 298 E CB 0.622 30.290 29.700 -0.054 0.000 1.057 298 E HN 0.299 nan 8.360 nan 0.000 0.479 299 K N 0.716 121.104 120.400 -0.019 0.000 2.600 299 K HA -0.186 4.134 4.320 -0.000 0.000 0.280 299 K C 0.452 177.045 176.600 -0.011 0.000 0.971 299 K CA 0.517 56.798 56.287 -0.011 0.000 1.053 299 K CB 0.318 32.813 32.500 -0.009 0.000 0.856 299 K HN 0.508 nan 8.250 nan 0.000 0.495 300 E N 2.142 122.339 120.200 -0.005 0.000 2.379 300 E HA -0.117 4.233 4.350 -0.000 0.000 0.209 300 E C -0.026 176.567 176.600 -0.013 0.000 1.284 300 E CA 0.223 56.620 56.400 -0.004 0.000 1.333 300 E CB 0.075 29.779 29.700 0.007 0.000 1.307 300 E HN 0.730 nan 8.360 nan 0.000 0.441 301 E N -0.272 119.918 120.200 -0.017 0.000 2.332 301 E HA 0.011 4.361 4.350 -0.000 0.000 0.202 301 E C 0.960 177.545 176.600 -0.024 0.000 0.877 301 E CA 0.053 56.440 56.400 -0.022 0.000 0.979 301 E CB 0.421 30.110 29.700 -0.019 0.000 0.969 301 E HN -0.097 nan 8.360 nan 0.000 0.495 302 K N 1.331 121.717 120.400 -0.022 0.000 2.627 302 K HA 0.128 4.448 4.320 -0.000 0.000 0.212 302 K C 0.244 176.829 176.600 -0.026 0.000 1.041 302 K CA 0.115 56.388 56.287 -0.024 0.000 1.205 302 K CB -0.493 31.992 32.500 -0.025 0.000 0.936 302 K HN 0.022 nan 8.250 nan 0.000 0.489 303 N N 1.128 119.812 118.700 -0.026 0.000 2.362 303 N HA -0.002 4.738 4.740 -0.000 0.000 0.204 303 N C -0.813 174.676 175.510 -0.034 0.000 1.166 303 N CA -0.037 52.996 53.050 -0.028 0.000 0.831 303 N CB 0.094 38.567 38.487 -0.024 0.000 1.008 303 N HN 0.158 nan 8.380 nan 0.000 0.472 304 K N -0.235 120.147 120.400 -0.030 0.000 1.279 304 K HA -0.192 4.128 4.320 -0.000 0.000 0.731 304 K C -0.789 175.794 176.600 -0.029 0.000 1.968 304 K CA 0.320 56.590 56.287 -0.029 0.000 1.135 304 K CB -0.809 31.672 32.500 -0.030 0.000 2.074 304 K HN 0.288 nan 8.250 nan 0.000 0.473 305 N N 1.002 119.689 118.700 -0.022 0.000 1.982 305 N HA -0.160 4.580 4.740 -0.000 0.000 0.354 305 N C -0.143 175.360 175.510 -0.011 0.000 1.170 305 N CA 1.171 54.215 53.050 -0.010 0.000 0.800 305 N CB -0.251 38.231 38.487 -0.009 0.000 1.027 305 N HN 0.541 nan 8.380 nan 0.000 0.549 306 S N 1.790 117.484 115.700 -0.011 0.000 2.808 306 S HA 0.071 4.541 4.470 -0.000 0.000 0.342 306 S C 0.402 174.985 174.600 -0.027 0.000 1.154 306 S CA -0.728 57.445 58.200 -0.045 0.000 1.476 306 S CB -0.894 62.287 63.200 -0.032 0.000 1.290 306 S HN 0.374 nan 8.310 nan 0.000 0.582 307 I N 3.444 123.990 120.570 -0.039 0.000 2.488 307 I HA 0.511 4.681 4.170 -0.000 0.000 0.299 307 I C -0.070 176.014 176.117 -0.055 0.000 0.984 307 I CA -0.926 60.410 61.300 0.059 0.000 1.250 307 I CB 0.578 38.640 38.000 0.104 0.000 1.389 307 I HN 0.336 nan 8.210 nan 0.000 0.488 308 H N 5.369 124.440 119.070 0.000 0.000 2.476 308 H HA 0.374 4.930 4.556 0.000 0.000 0.328 308 H C -1.738 173.552 175.328 -0.063 0.000 1.073 308 H CA -1.631 54.393 56.048 -0.041 0.000 1.229 308 H CB 1.233 30.943 29.762 -0.087 0.000 1.432 308 H HN 0.454 nan 8.280 nan 0.000 0.477 309 P HA -0.242 nan 4.420 nan 0.000 0.213 309 P C 0.693 178.012 177.300 0.032 0.000 1.170 309 P CA 1.256 64.436 63.100 0.133 0.000 0.902 309 P CB 0.461 32.226 31.700 0.109 0.000 0.789 310 N N 0.359 119.062 118.700 0.006 0.000 2.310 310 N HA -0.173 4.567 4.740 -0.000 0.000 0.193 310 N C 1.128 176.549 175.510 -0.148 0.000 1.001 310 N CA 1.335 54.362 53.050 -0.038 0.000 0.890 310 N CB -0.669 37.805 38.487 -0.022 0.000 0.972 310 N HN 0.334 nan 8.380 nan 0.000 0.445 311 D N -0.497 119.686 120.400 -0.362 0.000 2.347 311 D HA -0.037 4.603 4.640 -0.000 0.000 0.215 311 D C 0.170 176.007 176.300 -0.772 0.000 0.976 311 D CA 0.628 54.229 54.000 -0.664 0.000 0.884 311 D CB 0.018 40.217 40.800 -1.001 0.000 0.915 311 D HN 0.302 nan 8.370 nan 0.000 0.526 312 F N 0.087 120.103 119.950 0.109 0.000 2.777 312 F HA 0.168 4.695 4.527 0.000 0.000 0.361 312 F C 1.729 177.616 175.800 0.145 0.000 1.254 312 F CA -0.776 57.308 58.000 0.140 0.000 1.181 312 F CB -0.401 38.721 39.000 0.203 0.000 1.082 312 F HN -0.196 nan 8.300 nan 0.000 0.510 313 Q N 0.607 120.507 119.800 0.167 0.000 2.014 313 Q HA -0.194 4.146 4.340 -0.000 0.000 0.207 313 Q C 1.836 177.899 176.000 0.106 0.000 0.993 313 Q CA 2.333 58.203 55.803 0.112 0.000 0.850 313 Q CB -0.541 28.228 28.738 0.051 0.000 0.916 313 Q HN 0.490 nan 8.270 nan 0.000 0.417 314 I N 0.004 120.637 120.570 0.106 0.000 2.194 314 I HA -0.311 3.859 4.170 -0.000 0.000 0.246 314 I C 2.588 178.760 176.117 0.092 0.000 1.093 314 I CA 1.873 63.221 61.300 0.080 0.000 1.355 314 I CB -0.505 37.544 38.000 0.082 0.000 1.046 314 I HN 0.259 nan 8.210 nan 0.000 0.413 315 Y N 2.064 122.388 120.300 0.040 0.000 2.242 315 Y HA -0.194 4.356 4.550 -0.000 0.000 0.291 315 Y C 2.320 178.157 175.900 -0.105 0.000 1.137 315 Y CA 1.633 59.727 58.100 -0.009 0.000 1.181 315 Y CB -0.218 38.252 38.460 0.017 0.000 0.989 315 Y HN 0.184 nan 8.280 nan 0.000 0.527 316 N N -0.480 118.194 118.700 -0.042 0.000 2.415 316 N HA -0.095 4.645 4.740 -0.000 0.000 0.176 316 N C 2.017 177.424 175.510 -0.171 0.000 1.042 316 N CA 1.105 54.058 53.050 -0.161 0.000 0.902 316 N CB -0.252 38.252 38.487 0.028 0.000 0.986 316 N HN 0.499 nan 8.380 nan 0.000 0.447 317 S N 1.223 116.858 115.700 -0.108 0.000 2.382 317 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 317 S C 1.122 175.615 174.600 -0.178 0.000 1.027 317 S CA 0.258 58.392 58.200 -0.109 0.000 0.991 317 S CB -0.771 62.392 63.200 -0.062 0.000 0.823 317 S HN 0.176 nan 8.310 nan 0.000 0.469 318 L N 1.974 123.061 121.223 -0.228 0.000 2.578 318 L HA 0.090 4.430 4.340 -0.000 0.000 0.279 318 L C 1.629 178.278 176.870 -0.369 0.000 1.227 318 L CA -0.242 54.425 54.840 -0.287 0.000 0.900 318 L CB 0.258 42.102 42.059 -0.359 0.000 1.144 318 L HN 0.216 nan 8.230 nan 0.000 0.496 319 K N 3.359 123.526 120.400 -0.388 0.000 2.063 319 K HA 0.018 4.338 4.320 -0.000 0.000 0.204 319 K C -0.287 175.837 176.600 -0.794 0.000 1.039 319 K CA 1.210 57.144 56.287 -0.588 0.000 0.957 319 K CB 0.113 32.234 32.500 -0.631 0.000 0.764 319 K HN 0.371 nan 8.250 nan 0.000 0.447 320 Y N 1.209 121.281 120.300 -0.381 0.000 2.328 320 Y HA 0.401 4.951 4.550 -0.000 0.000 0.337 320 Y C -0.592 174.947 175.900 -0.601 0.000 0.966 320 Y CA -0.790 56.946 58.100 -0.606 0.000 1.136 320 Y CB 1.805 39.791 38.460 -0.791 0.000 1.170 320 Y HN -0.152 nan 8.280 nan 0.000 0.470 321 K N 4.311 124.454 120.400 -0.429 0.000 2.602 321 K HA 0.215 4.535 4.320 -0.000 0.000 0.201 321 K C -0.644 175.995 176.600 0.065 0.000 1.070 321 K CA -0.287 55.683 56.287 -0.527 0.000 1.026 321 K CB 0.389 32.194 32.500 -1.157 0.000 1.534 321 K HN 0.658 nan 8.250 nan 0.000 0.560 322 Y N -0.422 119.917 120.300 0.065 0.000 2.482 322 Y HA 0.013 4.564 4.550 0.000 0.000 0.270 322 Y C 1.118 177.143 175.900 0.208 0.000 1.152 322 Y CA -0.445 57.729 58.100 0.123 0.000 1.292 322 Y CB -0.532 37.970 38.460 0.069 0.000 1.070 322 Y HN 0.441 nan 8.280 nan 0.000 0.528 323 H N 3.248 122.524 119.070 0.343 0.000 3.034 323 H HA 0.001 4.557 4.556 -0.000 0.000 0.324 323 H C -1.792 173.648 175.328 0.186 0.000 1.015 323 H CA -1.337 54.811 56.048 0.167 0.000 1.429 323 H CB 1.449 31.244 29.762 0.055 0.000 1.429 323 H HN 0.014 nan 8.280 nan 0.000 0.585 324 P HA -0.151 nan 4.420 nan 0.000 0.218 324 P C 1.192 178.850 177.300 0.597 0.000 1.146 324 P CA 1.419 64.756 63.100 0.395 0.000 0.813 324 P CB 0.150 32.096 31.700 0.410 0.000 0.778 325 E N -1.737 118.835 120.200 0.620 0.000 2.333 325 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 325 E C 1.060 177.755 176.600 0.158 0.000 1.007 325 E CA 0.628 57.230 56.400 0.336 0.000 0.845 325 E CB -0.338 29.276 29.700 -0.144 0.000 0.766 325 E HN 0.296 nan 8.360 nan 0.000 0.507 326 Y N 0.762 121.221 120.300 0.266 0.000 2.571 326 Y HA -0.097 4.453 4.550 -0.000 0.000 0.294 326 Y C 2.084 178.086 175.900 0.170 0.000 1.141 326 Y CA 0.849 59.060 58.100 0.185 0.000 1.308 326 Y CB 0.021 38.565 38.460 0.139 0.000 1.002 326 Y HN 0.117 nan 8.280 nan 0.000 0.551 327 Q N -1.587 118.405 119.800 0.321 0.000 2.079 327 Q HA -0.235 4.105 4.340 -0.000 0.000 0.200 327 Q C 1.765 177.866 176.000 0.169 0.000 0.974 327 Q CA 1.721 57.637 55.803 0.189 0.000 0.840 327 Q CB -0.406 28.389 28.738 0.094 0.000 0.898 327 Q HN 0.625 nan 8.270 nan 0.000 0.430 328 Y N 1.312 121.703 120.300 0.151 0.000 2.130 328 Y HA -0.179 4.371 4.550 -0.000 0.000 0.287 328 Y C 1.900 177.804 175.900 0.007 0.000 1.124 328 Y CA 1.292 59.440 58.100 0.079 0.000 1.118 328 Y CB -0.381 38.154 38.460 0.125 0.000 0.994 328 Y HN -0.044 nan 8.280 nan 0.000 0.497 329 L N 0.543 121.738 121.223 -0.046 0.000 2.012 329 L HA -0.304 4.036 4.340 -0.000 0.000 0.210 329 L C 2.189 178.998 176.870 -0.101 0.000 1.073 329 L CA 1.614 56.364 54.840 -0.149 0.000 0.748 329 L CB -0.810 41.272 42.059 0.038 0.000 0.891 329 L HN 0.289 nan 8.230 nan 0.000 0.431 330 N N 0.182 118.935 118.700 0.089 0.000 2.205 330 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 330 N C 1.839 177.326 175.510 -0.039 0.000 1.015 330 N CA 1.369 54.488 53.050 0.116 0.000 0.862 330 N CB -0.233 38.340 38.487 0.145 0.000 0.986 330 N HN 0.383 nan 8.380 nan 0.000 0.429 331 I N 0.495 120.926 120.570 -0.232 0.000 2.286 331 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 331 I C 1.782 177.660 176.117 -0.399 0.000 1.104 331 I CA 0.477 61.494 61.300 -0.471 0.000 1.397 331 I CB -0.053 37.524 38.000 -0.705 0.000 1.072 331 I HN 0.013 nan 8.210 nan 0.000 0.417 332 I N 0.271 120.597 120.570 -0.406 0.000 2.163 332 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 332 I C 2.586 178.545 176.117 -0.264 0.000 1.085 332 I CA 1.956 63.045 61.300 -0.352 0.000 1.347 332 I CB -1.327 36.425 38.000 -0.412 0.000 1.044 332 I HN 0.265 nan 8.210 nan 0.000 0.408 333 Y N 1.897 121.955 120.300 -0.404 0.000 2.145 333 Y HA -0.307 4.243 4.550 -0.000 0.000 0.286 333 Y C 2.460 178.218 175.900 -0.237 0.000 1.145 333 Y CA 2.259 60.098 58.100 -0.436 0.000 1.148 333 Y CB -0.443 37.744 38.460 -0.454 0.000 0.981 333 Y HN 0.251 nan 8.280 nan 0.000 0.507 334 D N -0.163 120.192 120.400 -0.075 0.000 2.123 334 D HA -0.210 4.430 4.640 -0.000 0.000 0.196 334 D C 2.048 178.296 176.300 -0.087 0.000 0.992 334 D CA 1.940 55.906 54.000 -0.057 0.000 0.833 334 D CB -0.355 40.491 40.800 0.077 0.000 0.954 334 D HN 0.492 nan 8.370 nan 0.000 0.455 335 I N -0.296 120.217 120.570 -0.094 0.000 2.394 335 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 335 I C 2.293 178.354 176.117 -0.094 0.000 1.136 335 I CA 0.695 61.965 61.300 -0.049 0.000 1.425 335 I CB -0.184 37.784 38.000 -0.053 0.000 1.079 335 I HN 0.140 nan 8.210 nan 0.000 0.425 336 M N -0.670 118.826 119.600 -0.173 0.000 2.193 336 M HA -0.126 4.354 4.480 -0.000 0.000 0.265 336 M C 2.268 178.461 176.300 -0.178 0.000 1.071 336 M CA 1.425 56.633 55.300 -0.153 0.000 1.140 336 M CB -0.182 32.313 32.600 -0.176 0.000 1.369 336 M HN 0.160 nan 8.290 nan 0.000 0.423 337 M N -0.010 119.397 119.600 -0.322 0.000 2.236 337 M HA -0.051 4.429 4.480 -0.000 0.000 0.266 337 M C 0.916 177.128 176.300 -0.147 0.000 1.070 337 M CA 1.348 56.474 55.300 -0.289 0.000 1.137 337 M CB -0.844 31.446 32.600 -0.517 0.000 1.378 337 M HN 0.298 nan 8.290 nan 0.000 0.426 338 N N -0.235 118.399 118.700 -0.110 0.000 2.159 338 N HA 0.147 4.887 4.740 -0.000 0.000 0.217 338 N C 0.782 176.278 175.510 -0.024 0.000 1.223 338 N CA 0.109 53.129 53.050 -0.050 0.000 0.896 338 N CB 0.892 39.365 38.487 -0.024 0.000 1.064 338 N HN 0.188 nan 8.380 nan 0.000 0.518 339 G N 0.935 109.720 108.800 -0.025 0.000 2.664 339 G HA2 0.048 4.008 3.960 -0.000 0.000 0.242 339 G HA3 0.048 4.008 3.960 -0.000 0.000 0.242 339 G C 0.135 175.029 174.900 -0.010 0.000 1.225 339 G CA -0.155 44.944 45.100 -0.003 0.000 0.849 339 G HN 0.087 nan 8.290 nan 0.000 0.581 340 N N 0.273 118.970 118.700 -0.006 0.000 2.456 340 N HA 0.196 4.936 4.740 -0.000 0.000 0.288 340 N C -0.344 175.155 175.510 -0.018 0.000 1.059 340 N CA -0.294 52.746 53.050 -0.017 0.000 0.946 340 N CB 1.891 40.363 38.487 -0.026 0.000 1.150 340 N HN 0.389 nan 8.380 nan 0.000 0.479 341 K N 2.312 122.701 120.400 -0.019 0.000 2.316 341 K HA 0.198 4.518 4.320 -0.000 0.000 0.289 341 K C -0.019 176.566 176.600 -0.025 0.000 1.070 341 K CA -0.058 56.219 56.287 -0.017 0.000 0.928 341 K CB 0.761 33.255 32.500 -0.011 0.000 1.039 341 K HN 0.406 nan 8.250 nan 0.000 0.480 342 Q N 0.812 120.594 119.800 -0.031 0.000 2.484 342 Q HA 0.321 4.661 4.340 -0.000 0.000 0.285 342 Q C -0.554 175.425 176.000 -0.036 0.000 1.097 342 Q CA -0.881 54.898 55.803 -0.040 0.000 0.802 342 Q CB 2.317 31.019 28.738 -0.060 0.000 1.444 342 Q HN 0.718 nan 8.270 nan 0.000 0.429 343 S N -0.075 115.605 115.700 -0.033 0.000 2.758 343 S HA 0.706 5.176 4.470 -0.000 0.000 0.292 343 S C -0.700 173.880 174.600 -0.033 0.000 1.131 343 S CA -0.566 57.622 58.200 -0.020 0.000 0.997 343 S CB 1.476 64.668 63.200 -0.014 0.000 1.111 343 S HN 0.730 nan 8.310 nan 0.000 0.552 344 D N -1.425 118.966 120.400 -0.014 0.000 2.692 344 D HA 0.196 4.836 4.640 -0.000 0.000 0.290 344 D C 0.502 176.806 176.300 0.008 0.000 1.281 344 D CA -0.862 53.127 54.000 -0.019 0.000 0.804 344 D CB 1.061 41.834 40.800 -0.045 0.000 1.331 344 D HN 0.548 nan 8.370 nan 0.000 0.432 345 R N -0.596 119.911 120.500 0.011 0.000 2.204 345 R HA -0.216 4.124 4.340 -0.000 0.000 0.253 345 R C 1.811 178.125 176.300 0.022 0.000 1.172 345 R CA 2.899 59.011 56.100 0.019 0.000 0.994 345 R CB -0.446 29.875 30.300 0.036 0.000 0.874 345 R HN 0.655 nan 8.270 nan 0.000 0.462 346 T N -5.174 109.405 114.554 0.043 0.000 3.031 346 T HA 0.225 4.575 4.350 -0.000 0.000 0.254 346 T C 1.470 176.178 174.700 0.013 0.000 1.060 346 T CA 0.794 62.908 62.100 0.024 0.000 1.135 346 T CB 0.600 69.474 68.868 0.011 0.000 0.896 346 T HN 0.421 nan 8.240 nan 0.000 0.472 347 G N 0.317 109.133 108.800 0.026 0.000 2.213 347 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.236 347 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.236 347 G C 1.046 175.961 174.900 0.025 0.000 0.991 347 G CA 0.301 45.411 45.100 0.017 0.000 0.629 347 G HN 0.556 nan 8.290 nan 0.000 0.517 348 V N 0.963 120.899 119.914 0.037 0.000 2.380 348 V HA 0.293 4.413 4.120 -0.000 0.000 0.251 348 V C 1.931 178.069 176.094 0.073 0.000 1.063 348 V CA 2.539 64.865 62.300 0.043 0.000 1.055 348 V CB -1.136 30.699 31.823 0.020 0.000 0.657 348 V HN 2.340 nan 8.190 nan 0.000 0.455 349 G N -0.399 108.455 108.800 0.090 0.000 3.039 349 G HA2 0.159 4.119 3.960 -0.000 0.000 0.686 349 G HA3 0.159 4.119 3.960 -0.000 0.000 0.686 349 G C -0.839 174.099 174.900 0.064 0.000 1.066 349 G CA -0.227 44.905 45.100 0.053 0.000 0.774 349 G HN 1.386 nan 8.290 nan 0.000 0.591 350 V N 0.584 120.494 119.914 -0.007 0.000 3.181 350 V HA 0.927 5.047 4.120 -0.000 0.000 0.308 350 V C -0.015 176.057 176.094 -0.037 0.000 1.214 350 V CA -1.506 60.762 62.300 -0.054 0.000 1.053 350 V CB 2.094 33.783 31.823 -0.224 0.000 1.069 350 V HN 1.080 nan 8.190 nan 0.000 0.441 351 L N 2.759 123.968 121.223 -0.023 0.000 2.325 351 L HA 0.890 5.230 4.340 -0.000 0.000 0.278 351 L C 0.070 176.947 176.870 0.012 0.000 1.023 351 L CA -0.138 54.697 54.840 -0.007 0.000 0.811 351 L CB 1.985 44.042 42.059 -0.004 0.000 1.249 351 L HN 1.127 nan 8.230 nan 0.000 0.431 352 S N 2.024 117.738 115.700 0.023 0.000 2.579 352 S HA 0.734 5.204 4.470 -0.000 0.000 0.272 352 S C -1.148 173.499 174.600 0.078 0.000 1.141 352 S CA -1.058 57.183 58.200 0.069 0.000 0.843 352 S CB 2.883 66.119 63.200 0.059 0.000 1.122 352 S HN 0.397 nan 8.310 nan 0.000 0.468 353 K N 0.177 120.661 120.400 0.140 0.000 2.466 353 K HA 0.626 4.946 4.320 -0.000 0.000 0.260 353 K C -2.058 174.633 176.600 0.153 0.000 1.011 353 K CA -0.627 55.725 56.287 0.108 0.000 0.871 353 K CB 1.915 34.493 32.500 0.131 0.000 1.404 353 K HN 0.683 nan 8.250 nan 0.000 0.450 354 F N 0.176 120.010 119.950 -0.193 0.000 2.507 354 F HA 0.469 4.996 4.527 -0.000 0.000 0.328 354 F C 0.005 175.624 175.800 -0.302 0.000 1.136 354 F CA -0.576 57.319 58.000 -0.176 0.000 0.930 354 F CB 1.579 40.519 39.000 -0.101 0.000 1.166 354 F HN 0.660 nan 8.300 nan 0.000 0.436 355 G N 4.710 113.182 108.800 -0.546 0.000 2.929 355 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.335 355 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.335 355 G C -1.712 172.881 174.900 -0.511 0.000 1.054 355 G CA -0.680 44.101 45.100 -0.532 0.000 1.067 355 G HN 0.651 nan 8.290 nan 0.000 0.472 356 Y N 0.327 120.505 120.300 -0.204 0.000 2.605 356 Y HA 0.835 5.386 4.550 0.000 0.000 0.343 356 Y C 0.471 176.256 175.900 -0.193 0.000 1.036 356 Y CA -1.252 56.748 58.100 -0.166 0.000 1.065 356 Y CB 2.263 40.629 38.460 -0.156 0.000 1.288 356 Y HN 0.668 nan 8.280 nan 0.000 0.481 357 I N 2.311 122.899 120.570 0.029 0.000 2.656 357 I HA 0.529 4.699 4.170 -0.000 0.000 0.292 357 I C -1.785 174.257 176.117 -0.124 0.000 1.144 357 I CA -0.664 60.586 61.300 -0.084 0.000 1.038 357 I CB 1.310 39.254 38.000 -0.094 0.000 1.244 357 I HN 0.603 nan 8.210 nan 0.000 0.420 358 M N 6.841 126.319 119.600 -0.202 0.000 2.530 358 M HA 0.525 5.005 4.480 -0.000 0.000 0.307 358 M C -1.324 174.673 176.300 -0.506 0.000 1.161 358 M CA -0.795 54.300 55.300 -0.341 0.000 0.903 358 M CB 2.539 34.961 32.600 -0.297 0.000 1.711 358 M HN 0.345 nan 8.290 nan 0.000 0.451 359 K N 2.263 122.285 120.400 -0.631 0.000 2.426 359 K HA 0.657 4.977 4.320 -0.000 0.000 0.254 359 K C -1.793 174.449 176.600 -0.597 0.000 0.936 359 K CA -0.443 55.546 56.287 -0.497 0.000 0.801 359 K CB 2.186 34.538 32.500 -0.246 0.000 1.139 359 K HN 0.397 nan 8.250 nan 0.000 0.424 360 F N 1.007 120.993 119.950 0.060 0.000 2.507 360 F HA 0.160 4.687 4.527 0.000 0.000 0.325 360 F C 0.260 176.105 175.800 0.076 0.000 1.116 360 F CA -1.117 56.999 58.000 0.193 0.000 0.930 360 F CB 1.460 40.616 39.000 0.261 0.000 1.146 360 F HN 0.386 nan 8.300 nan 0.000 0.447 361 D N 4.220 124.688 120.400 0.112 0.000 2.468 361 D HA 0.205 4.845 4.640 -0.000 0.000 0.218 361 D C 0.948 176.985 176.300 -0.438 0.000 1.155 361 D CA 0.116 54.024 54.000 -0.154 0.000 0.924 361 D CB 0.621 41.346 40.800 -0.126 0.000 1.029 361 D HN 0.564 nan 8.370 nan 0.000 0.515 362 L N 2.238 123.379 121.223 -0.137 0.000 2.456 362 L HA -0.114 4.226 4.340 -0.000 0.000 0.224 362 L C 2.164 178.988 176.870 -0.077 0.000 1.148 362 L CA 0.628 55.431 54.840 -0.062 0.000 0.825 362 L CB -0.365 41.734 42.059 0.067 0.000 0.937 362 L HN 0.310 nan 8.230 nan 0.000 0.450 363 S N -1.773 113.861 115.700 -0.110 0.000 2.562 363 S HA -0.012 4.457 4.470 -0.000 0.000 0.221 363 S C 1.684 176.258 174.600 -0.043 0.000 0.975 363 S CA 0.055 58.223 58.200 -0.054 0.000 0.918 363 S CB 0.173 63.353 63.200 -0.034 0.000 0.772 363 S HN 0.395 nan 8.310 nan 0.000 0.531 364 Q N -0.111 119.596 119.800 -0.154 0.000 2.353 364 Q HA 0.321 4.661 4.340 -0.000 0.000 0.240 364 Q C -0.615 175.429 176.000 0.072 0.000 0.868 364 Q CA 0.350 56.119 55.803 -0.057 0.000 0.944 364 Q CB 0.920 29.645 28.738 -0.021 0.000 1.104 364 Q HN 0.869 nan 8.270 nan 0.000 0.531 365 Y N -3.717 116.704 120.300 0.202 0.000 2.810 365 Y HA 0.482 5.032 4.550 -0.000 0.000 0.355 365 Y C -1.854 174.153 175.900 0.179 0.000 1.211 365 Y CA -2.228 56.008 58.100 0.226 0.000 1.112 365 Y CB 0.051 38.696 38.460 0.309 0.000 1.383 365 Y HN -0.164 nan 8.280 nan 0.000 0.458 366 F N 5.140 125.230 119.950 0.233 0.000 2.388 366 F HA 0.652 5.179 4.527 0.000 0.000 0.358 366 F C -2.400 173.220 175.800 -0.300 0.000 1.122 366 F CA -3.201 54.795 58.000 -0.007 0.000 1.056 366 F CB 1.974 40.933 39.000 -0.068 0.000 1.155 366 F HN 0.301 nan 8.300 nan 0.000 0.461 367 P HA 0.033 nan 4.420 nan 0.000 0.235 367 P C -0.716 175.799 177.300 -1.307 0.000 1.765 367 P CA 0.084 62.177 63.100 -1.679 0.000 1.034 367 P CB 0.168 31.031 31.700 -1.395 0.000 1.984 368 L N 3.018 123.729 121.223 -0.854 0.000 2.257 368 L HA 0.233 4.573 4.340 -0.000 0.000 0.290 368 L C 0.260 177.155 176.870 0.042 0.000 1.044 368 L CA -0.801 53.824 54.840 -0.359 0.000 0.810 368 L CB 0.454 42.405 42.059 -0.179 0.000 1.193 368 L HN 0.075 nan 8.230 nan 0.000 0.425 369 L N 4.235 125.441 121.223 -0.028 0.000 2.573 369 L HA 0.016 4.356 4.340 -0.000 0.000 0.290 369 L C 1.315 178.365 176.870 0.300 0.000 1.247 369 L CA 0.736 55.651 54.840 0.125 0.000 0.876 369 L CB 0.187 42.146 42.059 -0.167 0.000 1.123 369 L HN 0.847 nan 8.230 nan 0.000 0.505 370 T N -4.550 110.158 114.554 0.257 0.000 2.985 370 T HA -0.041 4.309 4.350 -0.000 0.000 0.254 370 T C 1.363 176.184 174.700 0.202 0.000 1.021 370 T CA 0.350 62.617 62.100 0.277 0.000 0.957 370 T CB -0.074 68.950 68.868 0.259 0.000 1.047 370 T HN 0.723 nan 8.240 nan 0.000 0.511 371 T N 0.558 115.128 114.554 0.027 0.000 3.163 371 T HA 0.193 4.543 4.350 -0.000 0.000 0.260 371 T C 0.365 175.055 174.700 -0.017 0.000 1.156 371 T CA -0.023 62.009 62.100 -0.112 0.000 1.072 371 T CB -0.666 68.078 68.868 -0.206 0.000 0.937 371 T HN 0.846 nan 8.240 nan 0.000 0.528 372 K N -0.654 119.793 120.400 0.079 0.000 2.625 372 K HA 0.389 4.709 4.320 -0.000 0.000 0.284 372 K C -1.724 174.899 176.600 0.038 0.000 0.984 372 K CA -1.187 55.142 56.287 0.070 0.000 0.865 372 K CB 1.273 33.780 32.500 0.011 0.000 1.468 372 K HN -0.038 nan 8.250 nan 0.000 0.407 373 K N 2.323 122.700 120.400 -0.039 0.000 2.249 373 K HA 0.388 4.708 4.320 -0.000 0.000 0.280 373 K C -1.144 175.347 176.600 -0.181 0.000 1.033 373 K CA -0.473 55.631 56.287 -0.305 0.000 0.946 373 K CB 0.581 32.848 32.500 -0.388 0.000 1.005 373 K HN 0.557 nan 8.250 nan 0.000 0.469 374 L N 4.394 125.503 121.223 -0.190 0.000 2.409 374 L HA 0.525 4.865 4.340 -0.000 0.000 0.262 374 L C -1.176 175.573 176.870 -0.202 0.000 0.992 374 L CA -1.033 53.746 54.840 -0.102 0.000 0.817 374 L CB 1.510 43.482 42.059 -0.146 0.000 1.350 374 L HN 0.564 nan 8.230 nan 0.000 0.411 375 F N 2.048 122.078 119.950 0.134 0.000 2.508 375 F HA 0.476 5.003 4.527 -0.000 0.000 0.325 375 F C 0.656 176.513 175.800 0.096 0.000 1.090 375 F CA -0.611 57.437 58.000 0.081 0.000 0.945 375 F CB 1.456 40.493 39.000 0.062 0.000 1.156 375 F HN 0.235 nan 8.300 nan 0.000 0.463 376 L N 1.393 122.720 121.223 0.173 0.000 2.731 376 L HA 0.259 4.599 4.340 -0.000 0.000 0.240 376 L C 2.315 179.172 176.870 -0.021 0.000 1.120 376 L CA 0.037 54.919 54.840 0.070 0.000 0.913 376 L CB -0.081 41.970 42.059 -0.014 0.000 1.213 376 L HN 0.692 nan 8.230 nan 0.000 0.515 377 R N 1.244 121.746 120.500 0.004 0.000 2.113 377 R HA -0.188 4.152 4.340 -0.000 0.000 0.244 377 R C 2.140 178.364 176.300 -0.128 0.000 1.142 377 R CA 2.026 58.089 56.100 -0.062 0.000 0.953 377 R CB -0.402 29.881 30.300 -0.027 0.000 0.860 377 R HN 0.372 nan 8.270 nan 0.000 0.438 378 G N 1.704 110.424 108.800 -0.132 0.000 2.480 378 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 378 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 378 G C 1.481 176.235 174.900 -0.244 0.000 1.200 378 G CA 1.196 46.171 45.100 -0.208 0.000 0.782 378 G HN 0.558 nan 8.290 nan 0.000 0.554 379 I N -1.440 118.997 120.570 -0.221 0.000 2.700 379 I HA 0.036 4.206 4.170 -0.000 0.000 0.261 379 I C 2.329 178.292 176.117 -0.256 0.000 1.219 379 I CA 0.933 62.101 61.300 -0.220 0.000 1.463 379 I CB -0.198 37.736 38.000 -0.110 0.000 1.092 379 I HN 0.149 nan 8.210 nan 0.000 0.452 380 I N 0.912 121.317 120.570 -0.275 0.000 2.400 380 I HA -0.094 4.076 4.170 -0.000 0.000 0.248 380 I C 2.563 178.474 176.117 -0.342 0.000 1.109 380 I CA 0.744 61.805 61.300 -0.398 0.000 1.425 380 I CB -0.401 37.282 38.000 -0.529 0.000 1.094 380 I HN 0.182 nan 8.210 nan 0.000 0.425 381 E N 0.903 120.940 120.200 -0.272 0.000 2.110 381 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 381 E C 1.911 178.361 176.600 -0.249 0.000 0.988 381 E CA 1.161 57.429 56.400 -0.219 0.000 0.804 381 E CB -0.210 29.362 29.700 -0.212 0.000 0.745 381 E HN 0.529 nan 8.360 nan 0.000 0.458 382 E N 0.510 120.503 120.200 -0.345 0.000 2.077 382 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 382 E C 2.157 178.355 176.600 -0.670 0.000 0.989 382 E CA 0.675 56.786 56.400 -0.482 0.000 0.800 382 E CB -0.023 29.388 29.700 -0.481 0.000 0.746 382 E HN 0.061 nan 8.360 nan 0.000 0.452 383 L N 1.030 121.950 121.223 -0.505 0.000 2.046 383 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 383 L C 2.208 179.027 176.870 -0.085 0.000 1.077 383 L CA 1.522 56.164 54.840 -0.329 0.000 0.747 383 L CB -0.506 41.432 42.059 -0.202 0.000 0.896 383 L HN 0.241 nan 8.230 nan 0.000 0.432 384 L N -2.427 118.758 121.223 -0.063 0.000 2.141 384 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 384 L C 2.354 179.310 176.870 0.143 0.000 1.094 384 L CA 1.305 56.194 54.840 0.083 0.000 0.763 384 L CB -0.756 41.340 42.059 0.061 0.000 0.908 384 L HN 0.473 nan 8.230 nan 0.000 0.437 385 W N 0.691 121.892 121.300 -0.164 0.000 2.358 385 W HA -0.215 4.445 4.660 0.000 0.000 0.303 385 W C 2.241 178.732 176.519 -0.046 0.000 1.208 385 W CA 1.289 58.546 57.345 -0.146 0.000 1.274 385 W CB -0.285 29.007 29.460 -0.280 0.000 1.138 385 W HN -0.013 nan 8.180 nan 0.000 0.515 386 F N 0.533 120.431 119.950 -0.087 0.000 2.075 386 F HA -0.180 4.347 4.527 0.000 0.000 0.297 386 F C 2.352 178.044 175.800 -0.181 0.000 1.113 386 F CA 1.312 59.047 58.000 -0.441 0.000 1.218 386 F CB -1.598 36.904 39.000 -0.829 0.000 0.984 386 F HN -0.163 nan 8.300 nan 0.000 0.472 387 I N -0.171 120.575 120.570 0.294 0.000 2.335 387 I HA -0.298 3.872 4.170 -0.000 0.000 0.251 387 I C 2.147 178.408 176.117 0.240 0.000 1.129 387 I CA 1.299 62.827 61.300 0.380 0.000 1.402 387 I CB -0.451 37.791 38.000 0.404 0.000 1.069 387 I HN 0.106 nan 8.210 nan 0.000 0.424 388 R N 0.721 121.313 120.500 0.153 0.000 2.299 388 R HA 0.074 4.414 4.340 -0.000 0.000 0.197 388 R C 1.487 177.839 176.300 0.087 0.000 0.971 388 R CA 0.674 56.846 56.100 0.120 0.000 1.030 388 R CB -0.006 30.360 30.300 0.110 0.000 0.932 388 R HN 0.512 nan 8.270 nan 0.000 0.477 389 G N 1.595 110.413 108.800 0.031 0.000 2.148 389 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.254 389 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.254 389 G C -0.147 174.720 174.900 -0.055 0.000 0.981 389 G CA 0.050 45.170 45.100 0.033 0.000 0.670 389 G HN 0.393 nan 8.290 nan 0.000 0.528 390 E N -0.140 119.896 120.200 -0.272 0.000 2.408 390 E HA 0.429 4.779 4.350 -0.000 0.000 0.259 390 E C 1.324 177.492 176.600 -0.721 0.000 1.110 390 E CA 0.775 56.930 56.400 -0.409 0.000 0.929 390 E CB 0.443 29.860 29.700 -0.473 0.000 0.971 390 E HN 0.504 nan 8.360 nan 0.000 0.438 391 T N -2.020 112.300 114.554 -0.390 0.000 3.253 391 T HA 0.044 4.393 4.350 -0.000 0.000 0.299 391 T C 0.055 174.726 174.700 -0.049 0.000 0.927 391 T CA -0.576 61.311 62.100 -0.356 0.000 0.926 391 T CB 0.079 68.850 68.868 -0.162 0.000 1.183 391 T HN 0.172 nan 8.240 nan 0.000 0.557 392 N N 1.775 120.532 118.700 0.095 0.000 2.415 392 N HA 0.339 5.079 4.740 -0.000 0.000 0.246 392 N C 1.482 177.157 175.510 0.274 0.000 1.078 392 N CA 0.155 53.277 53.050 0.119 0.000 0.942 392 N CB 1.222 39.720 38.487 0.018 0.000 1.140 392 N HN 0.381 nan 8.380 nan 0.000 0.501 393 G N 3.458 112.336 108.800 0.128 0.000 2.448 393 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 393 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 393 G C 1.275 176.126 174.900 -0.081 0.000 1.127 393 G CA 0.475 45.563 45.100 -0.020 0.000 0.766 393 G HN 0.656 nan 8.290 nan 0.000 0.552 394 N N 0.041 118.731 118.700 -0.016 0.000 2.149 394 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 394 N C 2.223 177.711 175.510 -0.037 0.000 1.019 394 N CA 1.571 54.611 53.050 -0.016 0.000 0.857 394 N CB -0.172 38.331 38.487 0.027 0.000 0.997 394 N HN 0.204 nan 8.380 nan 0.000 0.426 395 T N 1.197 115.746 114.554 -0.009 0.000 2.720 395 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 395 T C 1.884 176.488 174.700 -0.161 0.000 1.037 395 T CA 0.881 62.971 62.100 -0.017 0.000 1.144 395 T CB -0.242 68.701 68.868 0.125 0.000 0.864 395 T HN 0.180 nan 8.240 nan 0.000 0.444 396 L N 0.137 121.146 121.223 -0.356 0.000 2.109 396 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 396 L C 2.432 179.150 176.870 -0.254 0.000 1.086 396 L CA 0.893 55.473 54.840 -0.435 0.000 0.760 396 L CB -0.549 41.081 42.059 -0.715 0.000 0.910 396 L HN 0.244 nan 8.230 nan 0.000 0.437 397 L N -0.144 120.965 121.223 -0.189 0.000 2.131 397 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 397 L C 1.901 178.715 176.870 -0.094 0.000 1.092 397 L CA 0.793 55.559 54.840 -0.124 0.000 0.759 397 L CB -0.544 41.463 42.059 -0.085 0.000 0.903 397 L HN 0.332 nan 8.230 nan 0.000 0.435 398 N N 0.225 118.877 118.700 -0.080 0.000 2.550 398 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 398 N C 0.936 176.410 175.510 -0.061 0.000 1.110 398 N CA 0.869 53.888 53.050 -0.052 0.000 0.912 398 N CB 0.074 38.544 38.487 -0.027 0.000 0.968 398 N HN 0.369 nan 8.380 nan 0.000 0.448 399 K N 0.115 120.460 120.400 -0.091 0.000 2.455 399 K HA 0.141 4.461 4.320 -0.000 0.000 0.206 399 K C -0.229 176.307 176.600 -0.107 0.000 1.027 399 K CA -0.249 55.983 56.287 -0.092 0.000 1.113 399 K CB 0.282 32.716 32.500 -0.111 0.000 0.850 399 K HN -0.090 nan 8.250 nan 0.000 0.503 400 N N 0.990 119.628 118.700 -0.104 0.000 2.727 400 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 400 N C -1.546 173.879 175.510 -0.142 0.000 1.048 400 N CA 0.382 53.366 53.050 -0.110 0.000 0.714 400 N CB -0.834 37.597 38.487 -0.093 0.000 0.959 400 N HN -0.055 nan 8.380 nan 0.000 0.544 401 V N 1.370 121.183 119.914 -0.169 0.000 2.326 401 V HA 0.306 4.426 4.120 -0.000 0.000 0.281 401 V C 1.075 177.051 176.094 -0.198 0.000 1.015 401 V CA -0.521 61.656 62.300 -0.205 0.000 0.823 401 V CB 1.560 33.231 31.823 -0.253 0.000 1.009 401 V HN 0.256 nan 8.190 nan 0.000 0.436 402 R N 3.327 123.720 120.500 -0.178 0.000 2.427 402 R HA 0.341 4.681 4.340 -0.000 0.000 0.262 402 R C 1.480 177.684 176.300 -0.160 0.000 0.943 402 R CA -0.057 55.955 56.100 -0.148 0.000 1.081 402 R CB 0.158 30.383 30.300 -0.124 0.000 1.166 402 R HN 0.655 nan 8.270 nan 0.000 0.534 403 I N -0.344 120.105 120.570 -0.203 0.000 2.185 403 I HA -0.299 3.871 4.170 -0.000 0.000 0.246 403 I C 1.184 177.110 176.117 -0.318 0.000 1.088 403 I CA 1.882 63.016 61.300 -0.277 0.000 1.347 403 I CB -0.082 37.734 38.000 -0.306 0.000 1.041 403 I HN 0.329 nan 8.210 nan 0.000 0.415 404 W N 0.488 121.644 121.300 -0.240 0.000 3.220 404 W HA 0.116 4.776 4.660 -0.000 0.000 0.328 404 W C 2.207 178.611 176.519 -0.193 0.000 1.205 404 W CA -0.194 57.034 57.345 -0.195 0.000 1.773 404 W CB -0.187 29.164 29.460 -0.182 0.000 1.086 404 W HN 0.103 nan 8.180 nan 0.000 0.622 405 E N 1.254 121.450 120.200 -0.007 0.000 2.086 405 E HA -0.299 4.051 4.350 -0.000 0.000 0.200 405 E C 2.255 178.822 176.600 -0.055 0.000 1.012 405 E CA 2.124 58.504 56.400 -0.033 0.000 0.812 405 E CB -0.102 29.564 29.700 -0.055 0.000 0.743 405 E HN 0.167 nan 8.360 nan 0.000 0.453 406 A N 0.777 123.540 122.820 -0.097 0.000 2.015 406 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 406 A C 1.684 179.094 177.584 -0.290 0.000 1.163 406 A CA 1.268 53.240 52.037 -0.108 0.000 0.646 406 A CB -0.314 18.634 19.000 -0.086 0.000 0.806 406 A HN 0.296 nan 8.150 nan 0.000 0.448 407 N N -0.228 118.205 118.700 -0.445 0.000 2.398 407 N HA 0.007 4.747 4.740 -0.000 0.000 0.188 407 N C 1.145 176.390 175.510 -0.442 0.000 1.122 407 N CA 0.954 53.423 53.050 -0.969 0.000 0.866 407 N CB 0.269 38.429 38.487 -0.544 0.000 0.970 407 N HN 0.474 nan 8.380 nan 0.000 0.462 408 G N 0.424 109.144 108.800 -0.133 0.000 3.519 408 G HA2 0.006 3.966 3.960 -0.000 0.000 0.269 408 G HA3 0.006 3.966 3.960 -0.000 0.000 0.269 408 G C 0.542 175.471 174.900 0.047 0.000 1.028 408 G CA -0.149 44.951 45.100 -0.000 0.000 0.809 408 G HN 0.242 nan 8.290 nan 0.000 0.521 409 T N -2.336 112.263 114.554 0.076 0.000 2.828 409 T HA 0.325 4.675 4.350 -0.000 0.000 0.290 409 T C 1.516 176.286 174.700 0.117 0.000 1.019 409 T CA -0.376 61.781 62.100 0.094 0.000 1.031 409 T CB 2.108 71.038 68.868 0.104 0.000 1.001 409 T HN 0.022 nan 8.240 nan 0.000 0.531 410 R N 0.850 121.403 120.500 0.087 0.000 2.080 410 R HA -0.098 4.242 4.340 -0.000 0.000 0.236 410 R C 2.154 178.502 176.300 0.080 0.000 1.137 410 R CA 1.993 58.140 56.100 0.078 0.000 0.943 410 R CB -1.056 29.284 30.300 0.066 0.000 0.846 410 R HN 0.834 nan 8.270 nan 0.000 0.431 411 E N -0.275 119.975 120.200 0.083 0.000 2.049 411 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 411 E C 1.739 178.369 176.600 0.050 0.000 1.007 411 E CA 1.672 58.109 56.400 0.062 0.000 0.809 411 E CB -0.621 29.116 29.700 0.062 0.000 0.749 411 E HN 0.332 nan 8.360 nan 0.000 0.450 412 F N 0.833 120.777 119.950 -0.010 0.000 2.069 412 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 412 F C 1.932 177.702 175.800 -0.051 0.000 1.113 412 F CA 1.411 59.399 58.000 -0.019 0.000 1.214 412 F CB -0.326 38.676 39.000 0.002 0.000 0.978 412 F HN -0.041 nan 8.300 nan 0.000 0.474 413 L N -0.192 121.179 121.223 0.246 0.000 2.042 413 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 413 L C 2.156 178.929 176.870 -0.162 0.000 1.076 413 L CA 1.646 56.537 54.840 0.085 0.000 0.749 413 L CB -0.902 41.196 42.059 0.065 0.000 0.893 413 L HN 0.119 nan 8.230 nan 0.000 0.432 414 D N -0.245 120.055 120.400 -0.166 0.000 2.178 414 D HA -0.140 4.500 4.640 -0.000 0.000 0.202 414 D C 1.892 177.963 176.300 -0.383 0.000 0.974 414 D CA 0.898 54.696 54.000 -0.337 0.000 0.841 414 D CB -0.290 40.517 40.800 0.011 0.000 0.953 414 D HN 0.320 nan 8.370 nan 0.000 0.478 415 N N 0.530 119.073 118.700 -0.262 0.000 2.459 415 N HA -0.050 4.690 4.740 -0.000 0.000 0.181 415 N C 1.359 176.682 175.510 -0.311 0.000 1.046 415 N CA 0.328 53.223 53.050 -0.259 0.000 0.904 415 N CB 0.219 38.535 38.487 -0.286 0.000 0.964 415 N HN 0.083 nan 8.380 nan 0.000 0.444 416 R N 1.042 121.331 120.500 -0.353 0.000 2.317 416 R HA 0.103 4.443 4.340 -0.000 0.000 0.208 416 R C 0.183 176.307 176.300 -0.293 0.000 0.914 416 R CA -0.012 55.925 56.100 -0.272 0.000 1.060 416 R CB 0.229 30.427 30.300 -0.170 0.000 1.015 416 R HN -0.013 nan 8.270 nan 0.000 0.498 417 K N -0.446 119.649 120.400 -0.508 0.000 3.391 417 K HA -0.155 4.165 4.320 -0.000 0.000 0.307 417 K C -0.028 176.156 176.600 -0.693 0.000 1.304 417 K CA 0.650 56.500 56.287 -0.728 0.000 0.904 417 K CB -2.136 30.223 32.500 -0.234 0.000 1.293 417 K HN 0.243 nan 8.250 nan 0.000 0.470 418 L N 1.316 122.214 121.223 -0.541 0.000 2.796 418 L HA 0.214 4.554 4.340 -0.000 0.000 0.235 418 L C 1.304 178.025 176.870 -0.247 0.000 1.344 418 L CA -0.456 54.227 54.840 -0.261 0.000 1.245 418 L CB -0.605 41.380 42.059 -0.123 0.000 1.556 418 L HN -0.073 nan 8.230 nan 0.000 0.423 419 F N -0.809 119.098 119.950 -0.073 0.000 2.250 419 F HA -0.174 4.353 4.527 0.000 0.000 0.301 419 F C 2.248 177.896 175.800 -0.254 0.000 1.077 419 F CA 1.103 58.989 58.000 -0.191 0.000 1.348 419 F CB -0.445 38.368 39.000 -0.311 0.000 1.040 419 F HN 0.436 nan 8.300 nan 0.000 0.509 420 H N -0.659 118.515 119.070 0.173 0.000 2.517 420 H HA 0.228 4.784 4.556 -0.000 0.000 0.282 420 H C 0.410 175.787 175.328 0.081 0.000 1.023 420 H CA -0.072 56.047 56.048 0.117 0.000 1.169 420 H CB -0.014 29.807 29.762 0.098 0.000 1.454 420 H HN -0.005 nan 8.280 nan 0.000 0.556 421 R N 2.199 122.778 120.500 0.132 0.000 2.265 421 R HA 0.095 4.435 4.340 -0.000 0.000 0.319 421 R C -0.093 176.260 176.300 0.089 0.000 1.006 421 R CA -0.422 55.739 56.100 0.101 0.000 0.880 421 R CB 0.530 30.864 30.300 0.056 0.000 1.077 421 R HN 0.221 nan 8.270 nan 0.000 0.454 422 E N 3.055 123.313 120.200 0.096 0.000 2.398 422 E HA 0.051 4.401 4.350 -0.000 0.000 0.263 422 E C -0.647 175.997 176.600 0.072 0.000 1.046 422 E CA -0.452 56.003 56.400 0.092 0.000 0.908 422 E CB 0.806 30.575 29.700 0.115 0.000 0.963 422 E HN 0.396 nan 8.360 nan 0.000 0.431 423 V N 5.301 125.257 119.914 0.070 0.000 2.584 423 V HA -0.128 3.992 4.120 -0.000 0.000 0.303 423 V C 0.791 176.913 176.094 0.047 0.000 1.035 423 V CA 1.681 64.017 62.300 0.059 0.000 1.172 423 V CB -0.331 31.527 31.823 0.057 0.000 0.896 423 V HN 1.094 nan 8.190 nan 0.000 0.486 424 N N 1.144 119.867 118.700 0.038 0.000 2.965 424 N HA -0.166 4.574 4.740 -0.000 0.000 0.232 424 N C 0.177 175.692 175.510 0.009 0.000 0.913 424 N CA 0.903 53.967 53.050 0.024 0.000 0.981 424 N CB -0.463 38.035 38.487 0.018 0.000 1.077 424 N HN 0.854 nan 8.380 nan 0.000 0.589 425 D N 1.535 121.941 120.400 0.009 0.000 2.468 425 D HA 0.159 4.799 4.640 -0.000 0.000 0.218 425 D C 1.153 177.442 176.300 -0.020 0.000 1.155 425 D CA -0.238 53.760 54.000 -0.003 0.000 0.924 425 D CB 0.358 41.178 40.800 0.032 0.000 1.029 425 D HN 0.281 nan 8.370 nan 0.000 0.515 426 L N 2.883 124.068 121.223 -0.062 0.000 2.265 426 L HA 0.026 4.366 4.340 -0.000 0.000 0.215 426 L C 1.621 178.337 176.870 -0.258 0.000 1.117 426 L CA 0.818 55.583 54.840 -0.124 0.000 0.782 426 L CB -0.729 41.212 42.059 -0.196 0.000 0.914 426 L HN 0.640 nan 8.230 nan 0.000 0.441 427 G N -0.285 108.266 108.800 -0.414 0.000 2.660 427 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.247 427 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.247 427 G C -2.558 171.543 174.900 -1.332 0.000 1.328 427 G CA -0.410 44.114 45.100 -0.960 0.000 0.884 427 G HN 0.007 nan 8.290 nan 0.000 0.531 428 P HA 0.253 nan 4.420 nan 0.000 0.231 428 P C 0.757 177.761 177.300 -0.493 0.000 1.756 428 P CA 0.181 62.645 63.100 -1.060 0.000 0.990 428 P CB -1.019 30.140 31.700 -0.901 0.000 1.973 429 I N -3.377 116.919 120.570 -0.457 0.000 3.502 429 I HA 0.217 4.387 4.170 -0.000 0.000 0.302 429 I C 1.519 177.408 176.117 -0.380 0.000 1.170 429 I CA -1.097 59.959 61.300 -0.406 0.000 0.953 429 I CB -0.146 37.625 38.000 -0.382 0.000 1.475 429 I HN -0.105 nan 8.210 nan 0.000 0.657 430 Y N 1.936 121.983 120.300 -0.421 0.000 2.066 430 Y HA -0.361 4.189 4.550 -0.000 0.000 0.235 430 Y C 2.655 178.005 175.900 -0.917 0.000 1.262 430 Y CA 2.710 60.328 58.100 -0.803 0.000 1.032 430 Y CB -1.804 35.744 38.460 -1.521 0.000 0.832 430 Y HN 0.812 nan 8.280 nan 0.000 0.520 431 G N -1.257 107.153 108.800 -0.651 0.000 2.529 431 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.219 431 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.219 431 G C 1.598 176.420 174.900 -0.130 0.000 1.177 431 G CA 1.227 46.069 45.100 -0.430 0.000 0.773 431 G HN 0.434 nan 8.290 nan 0.000 0.573 432 F N 1.278 121.084 119.950 -0.239 0.000 2.102 432 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 432 F C 2.967 178.757 175.800 -0.016 0.000 1.105 432 F CA 1.927 59.868 58.000 -0.099 0.000 1.239 432 F CB -0.042 38.829 39.000 -0.216 0.000 0.991 432 F HN 0.093 nan 8.300 nan 0.000 0.474 433 Q N -0.776 119.048 119.800 0.039 0.000 2.119 433 Q HA -0.203 4.137 4.340 -0.000 0.000 0.201 433 Q C 2.105 178.291 176.000 0.311 0.000 0.972 433 Q CA 1.444 57.320 55.803 0.122 0.000 0.847 433 Q CB -1.011 27.824 28.738 0.161 0.000 0.903 433 Q HN 0.524 nan 8.270 nan 0.000 0.433 434 W N 1.204 122.511 121.300 0.012 0.000 2.363 434 W HA -0.087 4.573 4.660 0.000 0.000 0.296 434 W C 1.894 178.373 176.519 -0.067 0.000 1.212 434 W CA 0.773 58.134 57.345 0.026 0.000 1.260 434 W CB -0.094 29.386 29.460 0.035 0.000 1.131 434 W HN 0.144 nan 8.180 nan 0.000 0.530 435 R N -1.869 118.635 120.500 0.007 0.000 2.307 435 R HA 0.111 4.451 4.340 -0.000 0.000 0.200 435 R C 0.444 176.250 176.300 -0.822 0.000 0.893 435 R CA 0.668 56.541 56.100 -0.378 0.000 1.042 435 R CB -0.429 29.580 30.300 -0.485 0.000 1.059 435 R HN 0.291 nan 8.270 nan 0.000 0.530 436 H N -1.051 117.851 119.070 -0.280 0.000 2.777 436 H HA 0.152 4.708 4.556 0.000 0.000 0.244 436 H C -0.540 174.543 175.328 -0.408 0.000 1.185 436 H CA -0.975 54.791 56.048 -0.471 0.000 0.945 436 H CB -0.095 29.077 29.762 -0.984 0.000 1.994 436 H HN -0.080 nan 8.280 nan 0.000 0.638 437 F N 2.509 122.331 119.950 -0.213 0.000 2.604 437 F HA 0.224 4.752 4.527 0.000 0.000 0.393 437 F C 1.470 177.254 175.800 -0.028 0.000 1.043 437 F CA 2.121 60.075 58.000 -0.077 0.000 1.227 437 F CB 0.317 39.315 39.000 -0.004 0.000 1.016 437 F HN 0.539 nan 8.300 nan 0.000 0.556 438 G N 3.266 112.175 108.800 0.181 0.000 2.313 438 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.215 438 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.215 438 G C 0.275 175.259 174.900 0.139 0.000 1.023 438 G CA -0.090 45.147 45.100 0.229 0.000 0.626 438 G HN 1.339 nan 8.290 nan 0.000 0.503 439 A N 0.318 123.210 122.820 0.121 0.000 2.407 439 A HA 0.618 4.938 4.320 -0.000 0.000 0.248 439 A C 0.304 178.054 177.584 0.277 0.000 1.082 439 A CA 0.467 52.608 52.037 0.174 0.000 0.785 439 A CB 0.390 19.465 19.000 0.124 0.000 1.020 439 A HN 0.436 nan 8.150 nan 0.000 0.489 440 E N 0.478 120.816 120.200 0.229 0.000 2.257 440 E HA 0.258 4.608 4.350 -0.000 0.000 0.278 440 E C -1.018 175.713 176.600 0.219 0.000 1.049 440 E CA 0.286 56.796 56.400 0.184 0.000 0.876 440 E CB 0.136 29.909 29.700 0.121 0.000 1.035 440 E HN 0.445 nan 8.360 nan 0.000 0.419 441 Y N 3.501 123.758 120.300 -0.072 0.000 2.377 441 Y HA 0.082 4.632 4.550 -0.000 0.000 0.330 441 Y C 1.299 177.169 175.900 -0.050 0.000 1.108 441 Y CA 0.622 58.542 58.100 -0.300 0.000 1.308 441 Y CB 0.660 38.708 38.460 -0.686 0.000 1.216 441 Y HN 0.679 nan 8.280 nan 0.000 0.518 442 T N 1.365 115.681 114.554 -0.397 0.000 3.480 442 T HA 0.288 4.638 4.350 -0.000 0.000 0.229 442 T C -0.161 174.298 174.700 -0.401 0.000 0.944 442 T CA 0.524 62.475 62.100 -0.248 0.000 1.388 442 T CB -0.122 68.651 68.868 -0.158 0.000 1.180 442 T HN 0.680 nan 8.240 nan 0.000 0.414 443 N N 0.071 118.473 118.700 -0.497 0.000 2.732 443 N HA 0.336 5.076 4.740 -0.000 0.000 0.259 443 N C 0.553 175.878 175.510 -0.309 0.000 1.402 443 N CA -0.775 52.087 53.050 -0.313 0.000 0.829 443 N CB 0.868 39.328 38.487 -0.045 0.000 1.495 443 N HN 0.442 nan 8.380 nan 0.000 0.511 444 M N -1.861 117.647 119.600 -0.153 0.000 2.700 444 M HA 0.119 4.599 4.480 -0.000 0.000 0.249 444 M C -0.430 175.694 176.300 -0.294 0.000 1.082 444 M CA 1.130 56.324 55.300 -0.177 0.000 1.077 444 M CB -0.524 31.920 32.600 -0.260 0.000 1.477 444 M HN 0.559 nan 8.290 nan 0.000 0.529 445 Y N -0.377 119.894 120.300 -0.049 0.000 2.430 445 Y HA 0.333 4.883 4.550 0.000 0.000 0.248 445 Y C 0.810 176.616 175.900 -0.156 0.000 1.108 445 Y CA -0.924 57.138 58.100 -0.064 0.000 1.264 445 Y CB -0.076 38.351 38.460 -0.055 0.000 1.172 445 Y HN 0.226 nan 8.280 nan 0.000 0.520 446 D N 1.160 121.462 120.400 -0.163 0.000 2.364 446 D HA -0.099 4.541 4.640 -0.000 0.000 0.236 446 D C -0.121 175.859 176.300 -0.532 0.000 1.221 446 D CA 0.388 54.120 54.000 -0.448 0.000 0.891 446 D CB 0.451 40.755 40.800 -0.826 0.000 1.190 446 D HN 0.097 nan 8.370 nan 0.000 0.449 447 N N 2.451 120.854 118.700 -0.495 0.000 2.546 447 N HA 0.003 4.743 4.740 -0.000 0.000 0.238 447 N C -0.753 174.522 175.510 -0.392 0.000 0.984 447 N CA -0.268 52.593 53.050 -0.316 0.000 0.935 447 N CB 0.087 38.484 38.487 -0.149 0.000 1.122 447 N HN 0.309 nan 8.380 nan 0.000 0.510 448 Y N 1.051 121.250 120.300 -0.169 0.000 2.537 448 Y HA 0.184 4.734 4.550 0.000 0.000 0.303 448 Y C 0.437 176.197 175.900 -0.233 0.000 1.176 448 Y CA -0.389 57.513 58.100 -0.330 0.000 1.273 448 Y CB -0.074 37.923 38.460 -0.770 0.000 1.110 448 Y HN 0.325 nan 8.280 nan 0.000 0.518 449 E N 0.899 121.139 120.200 0.067 0.000 2.529 449 E HA -0.137 4.213 4.350 -0.000 0.000 0.259 449 E C 0.243 176.934 176.600 0.153 0.000 0.966 449 E CA 0.222 56.718 56.400 0.160 0.000 0.937 449 E CB 0.009 29.765 29.700 0.093 0.000 0.923 449 E HN 0.425 nan 8.360 nan 0.000 0.468 450 N N 1.424 120.235 118.700 0.184 0.000 2.721 450 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 450 N C -1.014 174.581 175.510 0.141 0.000 1.072 450 N CA 1.103 54.233 53.050 0.133 0.000 0.710 450 N CB -0.395 38.143 38.487 0.085 0.000 0.993 450 N HN 0.334 nan 8.380 nan 0.000 0.547 451 K N 0.373 120.902 120.400 0.215 0.000 2.443 451 K HA 0.665 4.985 4.320 -0.000 0.000 0.252 451 K C 0.629 177.360 176.600 0.218 0.000 0.933 451 K CA -0.029 56.369 56.287 0.185 0.000 0.792 451 K CB 2.001 34.606 32.500 0.174 0.000 1.185 451 K HN 0.289 nan 8.250 nan 0.000 0.425 452 G N 0.486 109.369 108.800 0.138 0.000 2.829 452 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.628 452 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.628 452 G C -0.853 174.099 174.900 0.087 0.000 1.412 452 G CA -0.888 44.277 45.100 0.108 0.000 0.864 452 G HN 0.322 nan 8.290 nan 0.000 0.544 453 V N 1.182 121.150 119.914 0.090 0.000 2.432 453 V HA 0.374 4.494 4.120 -0.000 0.000 0.275 453 V C 0.363 176.454 176.094 -0.004 0.000 1.043 453 V CA 0.207 62.531 62.300 0.040 0.000 0.925 453 V CB 1.650 33.483 31.823 0.017 0.000 0.985 453 V HN 0.767 nan 8.190 nan 0.000 0.466 454 D N 4.257 124.636 120.400 -0.036 0.000 2.517 454 D HA 0.161 4.801 4.640 -0.000 0.000 0.220 454 D C 1.223 177.512 176.300 -0.019 0.000 1.158 454 D CA 0.059 54.018 54.000 -0.068 0.000 0.992 454 D CB 0.832 41.589 40.800 -0.072 0.000 1.058 454 D HN 0.607 nan 8.370 nan 0.000 0.516 455 Q N 1.318 121.119 119.800 0.002 0.000 2.061 455 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 455 Q C 1.747 177.749 176.000 0.004 0.000 0.984 455 Q CA 0.959 56.762 55.803 0.000 0.000 0.846 455 Q CB 0.033 28.778 28.738 0.012 0.000 0.902 455 Q HN 0.403 nan 8.270 nan 0.000 0.421 456 L N 1.559 122.793 121.223 0.019 0.000 1.971 456 L HA -0.259 4.080 4.340 -0.000 0.000 0.215 456 L C 2.278 179.162 176.870 0.023 0.000 1.072 456 L CA 2.088 56.947 54.840 0.032 0.000 0.758 456 L CB -0.617 41.511 42.059 0.115 0.000 0.889 456 L HN 0.029 nan 8.230 nan 0.000 0.433 457 K N -0.209 120.205 120.400 0.024 0.000 2.044 457 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 457 K C 1.897 178.495 176.600 -0.003 0.000 1.049 457 K CA 1.915 58.210 56.287 0.012 0.000 0.927 457 K CB -0.366 32.140 32.500 0.009 0.000 0.713 457 K HN 0.419 nan 8.250 nan 0.000 0.443 458 N N 0.521 119.219 118.700 -0.003 0.000 2.084 458 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 458 N C 1.764 177.269 175.510 -0.007 0.000 1.030 458 N CA 1.745 54.791 53.050 -0.006 0.000 0.849 458 N CB -0.370 38.112 38.487 -0.008 0.000 1.012 458 N HN 0.560 nan 8.380 nan 0.000 0.423 459 I N -1.922 118.648 120.570 -0.001 0.000 2.439 459 I HA -0.051 4.119 4.170 -0.000 0.000 0.251 459 I C 1.784 177.861 176.117 -0.067 0.000 1.139 459 I CA 1.091 62.392 61.300 0.003 0.000 1.438 459 I CB -0.321 37.721 38.000 0.071 0.000 1.085 459 I HN -0.048 nan 8.210 nan 0.000 0.427 460 I N 1.825 122.347 120.570 -0.081 0.000 2.286 460 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 460 I C 2.271 178.343 176.117 -0.076 0.000 1.115 460 I CA 1.200 62.434 61.300 -0.109 0.000 1.392 460 I CB -0.636 37.319 38.000 -0.075 0.000 1.065 460 I HN 0.357 nan 8.210 nan 0.000 0.418 461 N N 0.767 119.440 118.700 -0.046 0.000 2.171 461 N HA -0.073 4.667 4.740 -0.000 0.000 0.184 461 N C 1.999 177.489 175.510 -0.034 0.000 1.021 461 N CA 1.132 54.161 53.050 -0.034 0.000 0.854 461 N CB -0.148 38.327 38.487 -0.020 0.000 0.994 461 N HN 0.310 nan 8.380 nan 0.000 0.426 462 L N 0.823 122.029 121.223 -0.028 0.000 2.046 462 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 462 L C 2.156 179.008 176.870 -0.032 0.000 1.077 462 L CA 0.882 55.711 54.840 -0.018 0.000 0.747 462 L CB -0.291 41.770 42.059 0.004 0.000 0.896 462 L HN 0.107 nan 8.230 nan 0.000 0.432 463 I N -0.521 120.014 120.570 -0.058 0.000 2.315 463 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 463 I C 2.471 178.543 176.117 -0.076 0.000 1.117 463 I CA 1.298 62.550 61.300 -0.081 0.000 1.404 463 I CB -0.238 37.667 38.000 -0.157 0.000 1.071 463 I HN 0.206 nan 8.210 nan 0.000 0.419 464 K N 0.614 120.971 120.400 -0.071 0.000 2.031 464 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 464 K C 1.567 178.139 176.600 -0.046 0.000 1.049 464 K CA 1.292 57.543 56.287 -0.060 0.000 0.939 464 K CB -0.045 32.422 32.500 -0.054 0.000 0.717 464 K HN 0.340 nan 8.250 nan 0.000 0.438 465 N N -0.032 118.646 118.700 -0.037 0.000 2.368 465 N HA -0.054 4.686 4.740 -0.000 0.000 0.178 465 N C -0.151 175.344 175.510 -0.024 0.000 1.076 465 N CA 0.587 53.620 53.050 -0.029 0.000 0.889 465 N CB 0.660 39.134 38.487 -0.022 0.000 1.040 465 N HN 0.047 nan 8.380 nan 0.000 0.463 466 D N 0.766 121.151 120.400 -0.024 0.000 2.879 466 D HA 0.172 4.812 4.640 -0.000 0.000 0.351 466 D C -1.815 174.473 176.300 -0.019 0.000 1.239 466 D CA -1.731 52.259 54.000 -0.017 0.000 0.771 466 D CB 0.843 41.638 40.800 -0.009 0.000 1.176 466 D HN -0.038 nan 8.370 nan 0.000 0.496 467 P HA -0.149 nan 4.420 nan 0.000 0.222 467 P C 1.043 178.313 177.300 -0.051 0.000 1.142 467 P CA 1.150 64.223 63.100 -0.045 0.000 0.788 467 P CB -0.056 31.608 31.700 -0.060 0.000 0.767 468 T N -4.965 109.570 114.554 -0.032 0.000 3.107 468 T HA 0.096 4.446 4.350 -0.000 0.000 0.249 468 T C 0.979 175.680 174.700 0.001 0.000 1.096 468 T CA -0.234 61.850 62.100 -0.027 0.000 1.012 468 T CB -0.663 68.199 68.868 -0.009 0.000 0.977 468 T HN 0.021 nan 8.240 nan 0.000 0.527 469 S N 1.369 117.074 115.700 0.009 0.000 2.552 469 S HA 0.130 4.600 4.470 -0.000 0.000 0.289 469 S C 0.757 175.386 174.600 0.049 0.000 1.304 469 S CA -0.479 57.736 58.200 0.025 0.000 1.063 469 S CB 0.240 63.453 63.200 0.023 0.000 0.848 469 S HN 0.531 nan 8.310 nan 0.000 0.499 470 R N 3.051 123.581 120.500 0.050 0.000 2.694 470 R HA 0.259 4.599 4.340 -0.000 0.000 0.334 470 R C 0.445 176.776 176.300 0.050 0.000 1.143 470 R CA -0.048 56.092 56.100 0.066 0.000 1.073 470 R CB 0.258 30.592 30.300 0.057 0.000 1.366 470 R HN 0.553 nan 8.270 nan 0.000 0.577 471 R N 0.480 121.008 120.500 0.048 0.000 2.642 471 R HA 0.288 4.628 4.340 -0.000 0.000 0.435 471 R C -0.274 176.057 176.300 0.050 0.000 1.046 471 R CA -0.149 55.973 56.100 0.036 0.000 1.103 471 R CB 0.760 31.072 30.300 0.020 0.000 1.425 471 R HN 0.084 nan 8.270 nan 0.000 0.586 472 I N 2.339 122.961 120.570 0.086 0.000 2.224 472 I HA 0.175 4.345 4.170 -0.000 0.000 0.293 472 I C -0.796 175.409 176.117 0.146 0.000 1.155 472 I CA -0.236 61.146 61.300 0.138 0.000 1.297 472 I CB 0.101 38.225 38.000 0.206 0.000 1.487 472 I HN -0.095 nan 8.210 nan 0.000 0.564 473 L N 5.668 126.943 121.223 0.086 0.000 2.354 473 L HA 0.578 4.918 4.340 -0.000 0.000 0.264 473 L C -0.704 176.198 176.870 0.052 0.000 1.008 473 L CA -0.638 54.229 54.840 0.045 0.000 0.819 473 L CB 2.069 44.137 42.059 0.015 0.000 1.339 473 L HN 0.278 nan 8.230 nan 0.000 0.420 474 L N 1.905 123.153 121.223 0.043 0.000 2.356 474 L HA 0.690 5.030 4.340 -0.000 0.000 0.277 474 L C -1.171 175.756 176.870 0.096 0.000 0.996 474 L CA -0.158 54.696 54.840 0.023 0.000 0.822 474 L CB 1.558 43.589 42.059 -0.048 0.000 1.256 474 L HN 0.731 nan 8.230 nan 0.000 0.413 475 C N 3.808 123.202 119.300 0.157 0.000 2.441 475 C HA 0.814 5.274 4.460 -0.000 0.000 0.318 475 C C 1.077 176.332 174.990 0.442 0.000 1.222 475 C CA 0.046 59.228 59.018 0.274 0.000 1.474 475 C CB 0.923 28.785 27.740 0.204 0.000 2.125 475 C HN 0.992 nan 8.230 nan 0.000 0.479 476 A N 4.263 127.371 122.820 0.479 0.000 2.197 476 A HA 0.210 4.530 4.320 -0.000 0.000 0.210 476 A C 0.987 178.744 177.584 0.287 0.000 1.180 476 A CA -0.157 52.122 52.037 0.404 0.000 0.846 476 A CB -0.142 19.083 19.000 0.375 0.000 0.884 476 A HN 0.925 nan 8.150 nan 0.000 0.487 477 W N 2.898 124.302 121.300 0.173 0.000 1.564 477 W HA 0.131 4.791 4.660 0.000 0.000 0.480 477 W C -0.363 176.244 176.519 0.146 0.000 0.699 477 W CA -0.410 57.003 57.345 0.113 0.000 1.985 477 W CB -0.168 29.364 29.460 0.119 0.000 1.738 477 W HN 0.239 nan 8.180 nan 0.000 0.218 478 N N 2.947 121.575 118.700 -0.120 0.000 2.415 478 N HA -0.026 4.713 4.740 -0.000 0.000 0.250 478 N C 0.968 176.244 175.510 -0.390 0.000 1.127 478 N CA 0.188 53.083 53.050 -0.259 0.000 0.945 478 N CB 1.102 39.142 38.487 -0.744 0.000 1.196 478 N HN 0.131 nan 8.380 nan 0.000 0.499 479 V N 4.359 124.122 119.914 -0.251 0.000 2.370 479 V HA -0.269 3.851 4.120 -0.000 0.000 0.252 479 V C 2.437 178.402 176.094 -0.214 0.000 1.068 479 V CA 1.827 63.967 62.300 -0.265 0.000 1.061 479 V CB -0.436 31.388 31.823 0.001 0.000 0.656 479 V HN 0.684 nan 8.190 nan 0.000 0.455 480 K N -0.263 120.045 120.400 -0.154 0.000 2.097 480 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 480 K C 1.404 177.899 176.600 -0.175 0.000 1.050 480 K CA 1.708 57.920 56.287 -0.126 0.000 0.938 480 K CB -0.079 32.374 32.500 -0.077 0.000 0.718 480 K HN 0.467 nan 8.250 nan 0.000 0.442 481 D N 0.542 120.789 120.400 -0.255 0.000 2.339 481 D HA 0.018 4.658 4.640 -0.000 0.000 0.217 481 D C 1.646 177.767 176.300 -0.298 0.000 1.050 481 D CA 0.099 53.941 54.000 -0.264 0.000 0.856 481 D CB 0.171 40.792 40.800 -0.297 0.000 0.922 481 D HN 0.188 nan 8.370 nan 0.000 0.518 482 L N 0.909 121.921 121.223 -0.351 0.000 1.991 482 L HA -0.248 4.091 4.340 -0.000 0.000 0.221 482 L C 1.674 178.398 176.870 -0.242 0.000 1.079 482 L CA 1.466 56.080 54.840 -0.378 0.000 0.778 482 L CB -0.463 41.311 42.059 -0.476 0.000 0.893 482 L HN -0.022 nan 8.230 nan 0.000 0.437 483 D N -0.576 119.716 120.400 -0.181 0.000 2.309 483 D HA -0.164 4.476 4.640 -0.000 0.000 0.212 483 D C 2.216 178.439 176.300 -0.128 0.000 0.968 483 D CA 0.921 54.845 54.000 -0.126 0.000 0.882 483 D CB -0.103 40.643 40.800 -0.090 0.000 0.918 483 D HN 0.503 nan 8.370 nan 0.000 0.503 484 Q N -0.662 119.038 119.800 -0.167 0.000 2.398 484 Q HA 0.136 4.476 4.340 -0.000 0.000 0.204 484 Q C 0.604 176.462 176.000 -0.236 0.000 0.932 484 Q CA 0.190 55.884 55.803 -0.182 0.000 0.916 484 Q CB 0.307 28.919 28.738 -0.211 0.000 1.024 484 Q HN 0.287 nan 8.270 nan 0.000 0.504 485 M N -0.420 119.039 119.600 -0.235 0.000 2.242 485 M HA 0.195 4.675 4.480 -0.000 0.000 0.344 485 M C 1.189 177.449 176.300 -0.068 0.000 1.140 485 M CA -0.263 54.906 55.300 -0.218 0.000 1.160 485 M CB 0.906 33.375 32.600 -0.219 0.000 1.491 485 M HN 0.088 nan 8.290 nan 0.000 0.459 486 A N 3.703 126.523 122.820 0.001 0.000 1.958 486 A HA -0.039 4.281 4.320 -0.000 0.000 0.221 486 A C 0.723 178.477 177.584 0.283 0.000 1.178 486 A CA 1.615 53.751 52.037 0.166 0.000 0.642 486 A CB -0.511 18.579 19.000 0.151 0.000 0.816 486 A HN 0.810 nan 8.150 nan 0.000 0.453 487 L N -5.935 115.399 121.223 0.185 0.000 2.724 487 L HA 0.570 4.910 4.340 -0.000 0.000 0.258 487 L C -3.422 173.496 176.870 0.080 0.000 0.967 487 L CA -2.208 52.734 54.840 0.169 0.000 0.891 487 L CB 1.251 43.465 42.059 0.258 0.000 1.456 487 L HN -0.199 nan 8.230 nan 0.000 0.416 488 P HA 0.233 nan 4.420 nan 0.000 0.268 488 P C -2.550 174.816 177.300 0.111 0.000 1.208 488 P CA -0.565 62.538 63.100 0.006 0.000 0.777 488 P CB -0.186 31.566 31.700 0.086 0.000 0.875 489 P HA 0.064 nan 4.420 nan 0.000 0.275 489 P C -0.073 177.397 177.300 0.283 0.000 1.228 489 P CA -0.086 63.028 63.100 0.024 0.000 0.786 489 P CB 0.770 32.260 31.700 -0.350 0.000 0.927 490 C N 0.709 120.140 119.300 0.219 0.000 2.533 490 C HA 0.055 4.515 4.460 -0.000 0.000 0.272 490 C C 1.116 176.265 174.990 0.264 0.000 1.371 490 C CA 0.252 59.372 59.018 0.170 0.000 1.758 490 C CB -1.612 26.163 27.740 0.057 0.000 1.972 490 C HN 0.613 nan 8.230 nan 0.000 0.522 491 H N 0.666 120.026 119.070 0.483 0.000 2.787 491 H HA 0.203 4.759 4.556 -0.000 0.000 0.275 491 H C 0.953 176.547 175.328 0.443 0.000 1.183 491 H CA -0.796 55.492 56.048 0.400 0.000 1.290 491 H CB 0.494 30.527 29.762 0.452 0.000 1.438 491 H HN 0.097 nan 8.280 nan 0.000 0.487 492 I N 2.362 123.198 120.570 0.444 0.000 2.113 492 I HA -0.156 4.014 4.170 -0.000 0.000 0.238 492 I C 0.769 177.092 176.117 0.344 0.000 1.070 492 I CA 1.282 62.801 61.300 0.364 0.000 1.332 492 I CB -0.659 37.459 38.000 0.196 0.000 1.044 492 I HN 0.430 nan 8.210 nan 0.000 0.402 493 L N -3.059 118.328 121.223 0.275 0.000 2.600 493 L HA 0.630 4.970 4.340 -0.000 0.000 0.257 493 L C -1.188 175.746 176.870 0.107 0.000 1.048 493 L CA -0.993 53.964 54.840 0.196 0.000 0.869 493 L CB 1.884 44.014 42.059 0.117 0.000 1.482 493 L HN -0.205 nan 8.230 nan 0.000 0.408 494 C N 0.280 119.601 119.300 0.034 0.000 2.563 494 C HA 0.816 5.276 4.460 -0.000 0.000 0.314 494 C C -0.637 174.203 174.990 -0.249 0.000 1.199 494 C CA -0.238 58.704 59.018 -0.128 0.000 1.564 494 C CB 1.720 29.386 27.740 -0.124 0.000 2.173 494 C HN 0.868 nan 8.230 nan 0.000 0.485 495 Q N 1.579 121.168 119.800 -0.352 0.000 2.347 495 Q HA 0.672 5.012 4.340 -0.000 0.000 0.271 495 Q C -1.758 174.003 176.000 -0.399 0.000 1.064 495 Q CA -0.353 55.295 55.803 -0.258 0.000 0.800 495 Q CB 1.465 30.156 28.738 -0.078 0.000 1.304 495 Q HN 0.650 nan 8.270 nan 0.000 0.438 496 F N 1.709 121.721 119.950 0.104 0.000 2.497 496 F HA 0.531 5.058 4.527 -0.000 0.000 0.331 496 F C -0.701 175.210 175.800 0.185 0.000 1.060 496 F CA -0.583 57.490 58.000 0.121 0.000 0.989 496 F CB 1.207 40.243 39.000 0.061 0.000 1.245 496 F HN 0.475 nan 8.300 nan 0.000 0.486 497 Y N 0.740 121.194 120.300 0.256 0.000 2.433 497 Y HA 0.684 5.233 4.550 -0.001 0.000 0.337 497 Y C -1.811 174.182 175.900 0.155 0.000 1.026 497 Y CA -1.116 57.077 58.100 0.156 0.000 1.037 497 Y CB 1.582 40.106 38.460 0.108 0.000 1.245 497 Y HN 0.331 nan 8.280 nan 0.000 0.443 498 V N 7.193 126.935 119.914 -0.285 0.000 2.487 498 V HA 0.552 4.672 4.120 -0.000 0.000 0.298 498 V C -1.408 174.531 176.094 -0.257 0.000 1.028 498 V CA -0.824 61.366 62.300 -0.184 0.000 0.860 498 V CB 1.589 33.347 31.823 -0.109 0.000 0.991 498 V HN 0.602 nan 8.190 nan 0.000 0.427 499 F N 3.781 123.576 119.950 -0.259 0.000 2.605 499 F HA 0.530 5.057 4.527 0.001 0.000 0.320 499 F C 0.002 175.761 175.800 -0.069 0.000 1.159 499 F CA -0.841 57.047 58.000 -0.186 0.000 0.999 499 F CB 1.673 40.587 39.000 -0.143 0.000 1.258 499 F HN 0.664 nan 8.300 nan 0.000 0.464 500 D N 4.436 124.225 120.400 -1.017 0.000 2.708 500 D HA -0.125 4.515 4.640 -0.000 0.000 0.236 500 D C 1.028 177.112 176.300 -0.360 0.000 1.146 500 D CA 2.270 55.793 54.000 -0.795 0.000 0.662 500 D CB -1.027 39.152 40.800 -1.034 0.000 1.059 500 D HN 1.646 nan 8.370 nan 0.000 0.428 501 G N -0.237 108.414 108.800 -0.247 0.000 2.153 501 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.252 501 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.252 501 G C 0.229 175.064 174.900 -0.108 0.000 0.994 501 G CA 0.706 45.716 45.100 -0.150 0.000 0.698 501 G HN 0.577 nan 8.290 nan 0.000 0.521 502 K N -0.663 119.683 120.400 -0.090 0.000 2.397 502 K HA 0.645 4.965 4.320 -0.000 0.000 0.253 502 K C -0.714 175.903 176.600 0.028 0.000 0.932 502 K CA -1.036 55.236 56.287 -0.024 0.000 0.795 502 K CB 2.237 34.744 32.500 0.012 0.000 1.159 502 K HN 0.098 nan 8.250 nan 0.000 0.424 503 L N 1.709 122.948 121.223 0.025 0.000 2.289 503 L HA 0.444 4.784 4.340 -0.000 0.000 0.285 503 L C -0.851 176.120 176.870 0.169 0.000 1.049 503 L CA 0.354 55.241 54.840 0.078 0.000 0.804 503 L CB 1.628 43.681 42.059 -0.010 0.000 1.195 503 L HN 0.507 nan 8.230 nan 0.000 0.428 504 S N 3.398 119.270 115.700 0.288 0.000 2.566 504 S HA 0.677 5.147 4.470 -0.000 0.000 0.298 504 S C -1.387 173.432 174.600 0.364 0.000 1.083 504 S CA -0.562 57.816 58.200 0.298 0.000 0.978 504 S CB 1.571 64.939 63.200 0.279 0.000 1.073 504 S HN 0.830 nan 8.310 nan 0.000 0.491 505 C N 3.572 123.058 119.300 0.310 0.000 2.547 505 C HA 0.721 5.181 4.460 -0.000 0.000 0.313 505 C C -1.184 173.887 174.990 0.136 0.000 1.191 505 C CA -0.670 58.472 59.018 0.206 0.000 1.474 505 C CB -0.447 27.507 27.740 0.357 0.000 2.081 505 C HN 0.864 nan 8.230 nan 0.000 0.476 506 I N 6.626 127.181 120.570 -0.025 0.000 2.406 506 I HA 0.438 4.608 4.170 -0.000 0.000 0.290 506 I C -0.339 175.755 176.117 -0.037 0.000 0.999 506 I CA -0.244 61.031 61.300 -0.042 0.000 1.124 506 I CB 1.637 39.602 38.000 -0.060 0.000 1.289 506 I HN 0.542 nan 8.210 nan 0.000 0.441 507 M N 7.845 127.438 119.600 -0.012 0.000 2.253 507 M HA 0.337 4.817 4.480 -0.000 0.000 0.314 507 M C -1.975 174.329 176.300 0.007 0.000 1.019 507 M CA -0.642 54.612 55.300 -0.078 0.000 0.932 507 M CB 1.731 34.111 32.600 -0.366 0.000 1.606 507 M HN 0.520 nan 8.290 nan 0.000 0.430 508 Y N 3.940 124.222 120.300 -0.031 0.000 2.341 508 Y HA 0.392 4.942 4.550 0.000 0.000 0.340 508 Y C -0.611 175.342 175.900 0.089 0.000 0.997 508 Y CA 0.038 58.149 58.100 0.019 0.000 1.149 508 Y CB 0.865 39.313 38.460 -0.020 0.000 1.171 508 Y HN 0.701 nan 8.280 nan 0.000 0.494 509 Q N 6.546 126.186 119.800 -0.267 0.000 2.333 509 Q HA 0.274 4.614 4.340 -0.000 0.000 0.265 509 Q C 0.781 176.689 176.000 -0.152 0.000 0.989 509 Q CA -0.693 55.125 55.803 0.025 0.000 0.842 509 Q CB 1.026 29.907 28.738 0.238 0.000 1.262 509 Q HN 0.966 nan 8.270 nan 0.000 0.451 510 R N 1.373 121.940 120.500 0.112 0.000 2.075 510 R HA 0.114 4.454 4.340 -0.000 0.000 0.226 510 R C 0.404 176.799 176.300 0.158 0.000 1.114 510 R CA 0.610 56.806 56.100 0.160 0.000 0.972 510 R CB 0.162 30.546 30.300 0.140 0.000 0.869 510 R HN 0.298 nan 8.270 nan 0.000 0.437 511 S N -0.015 115.797 115.700 0.186 0.000 2.552 511 S HA 0.494 4.964 4.470 -0.000 0.000 0.314 511 S C -1.284 173.421 174.600 0.174 0.000 1.099 511 S CA -0.872 57.479 58.200 0.252 0.000 1.070 511 S CB 1.320 64.701 63.200 0.302 0.000 0.998 511 S HN 0.392 nan 8.310 nan 0.000 0.474 512 C N 3.732 123.022 119.300 -0.016 0.000 2.364 512 C HA 0.514 4.974 4.460 -0.000 0.000 0.324 512 C C -0.340 174.318 174.990 -0.553 0.000 1.234 512 C CA -1.151 57.784 59.018 -0.139 0.000 1.417 512 C CB 0.644 28.334 27.740 -0.084 0.000 2.101 512 C HN 0.872 nan 8.230 nan 0.000 0.466 513 D N 2.973 123.251 120.400 -0.203 0.000 2.500 513 D HA 0.173 4.813 4.640 -0.000 0.000 0.219 513 D C 1.214 177.557 176.300 0.072 0.000 1.137 513 D CA -0.453 53.493 54.000 -0.090 0.000 0.946 513 D CB 0.369 41.344 40.800 0.291 0.000 1.022 513 D HN 0.344 nan 8.370 nan 0.000 0.518 514 L N 2.797 124.009 121.223 -0.018 0.000 2.089 514 L HA -0.125 4.215 4.340 -0.000 0.000 0.213 514 L C 2.137 179.150 176.870 0.238 0.000 1.079 514 L CA 2.025 56.920 54.840 0.092 0.000 0.758 514 L CB -1.363 40.655 42.059 -0.069 0.000 0.891 514 L HN 0.527 nan 8.230 nan 0.000 0.433 515 G N -1.311 107.658 108.800 0.282 0.000 2.394 515 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.214 515 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.214 515 G C 1.722 176.736 174.900 0.190 0.000 1.176 515 G CA 0.482 45.760 45.100 0.297 0.000 0.786 515 G HN 0.342 nan 8.290 nan 0.000 0.533 516 L N -0.606 120.790 121.223 0.289 0.000 2.526 516 L HA 0.294 4.634 4.340 -0.000 0.000 0.210 516 L C 2.958 180.016 176.870 0.314 0.000 1.048 516 L CA 0.644 55.636 54.840 0.253 0.000 0.852 516 L CB -0.151 42.090 42.059 0.303 0.000 1.128 516 L HN 0.279 nan 8.230 nan 0.000 0.482 517 G N 0.154 109.145 108.800 0.318 0.000 2.454 517 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.214 517 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.214 517 G C 1.518 176.607 174.900 0.313 0.000 1.217 517 G CA 0.953 46.255 45.100 0.336 0.000 0.799 517 G HN 0.064 nan 8.290 nan 0.000 0.538 518 V N 2.466 122.538 119.914 0.262 0.000 2.277 518 V HA -0.207 3.913 4.120 -0.000 0.000 0.253 518 V C 0.422 176.591 176.094 0.126 0.000 1.067 518 V CA 2.576 65.038 62.300 0.269 0.000 1.047 518 V CB -1.544 30.452 31.823 0.289 0.000 0.649 518 V HN 0.313 nan 8.190 nan 0.000 0.447 519 P HA -0.153 nan 4.420 nan 0.000 0.216 519 P C 1.583 178.712 177.300 -0.285 0.000 1.153 519 P CA 1.665 64.540 63.100 -0.375 0.000 0.858 519 P CB -0.155 31.207 31.700 -0.564 0.000 0.789 520 F N -0.710 119.242 119.950 0.004 0.000 2.259 520 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 520 F C 2.022 177.842 175.800 0.033 0.000 1.088 520 F CA 1.184 59.189 58.000 0.009 0.000 1.358 520 F CB -1.529 37.491 39.000 0.032 0.000 1.040 520 F HN -0.044 nan 8.300 nan 0.000 0.505 521 N N 0.600 119.473 118.700 0.288 0.000 2.120 521 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 521 N C 1.907 177.486 175.510 0.114 0.000 1.024 521 N CA 1.313 54.502 53.050 0.231 0.000 0.852 521 N CB -0.254 38.421 38.487 0.313 0.000 1.003 521 N HN 0.178 nan 8.380 nan 0.000 0.424 522 I N 1.419 122.061 120.570 0.120 0.000 2.127 522 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 522 I C 2.596 178.590 176.117 -0.206 0.000 1.075 522 I CA 1.098 62.440 61.300 0.070 0.000 1.334 522 I CB -0.464 37.525 38.000 -0.018 0.000 1.040 522 I HN 0.172 nan 8.210 nan 0.000 0.405 523 A N -0.221 122.479 122.820 -0.200 0.000 1.865 523 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 523 A C 2.490 180.042 177.584 -0.053 0.000 1.191 523 A CA 2.321 54.248 52.037 -0.183 0.000 0.623 523 A CB -0.987 18.001 19.000 -0.020 0.000 0.826 523 A HN 0.368 nan 8.150 nan 0.000 0.444 524 S N -1.659 114.021 115.700 -0.034 0.000 2.368 524 S HA -0.219 4.251 4.470 -0.000 0.000 0.226 524 S C 1.863 176.315 174.600 -0.248 0.000 1.044 524 S CA 2.025 60.156 58.200 -0.115 0.000 1.062 524 S CB -0.512 62.622 63.200 -0.110 0.000 0.931 524 S HN 0.655 nan 8.310 nan 0.000 0.440 525 Y N 1.143 121.279 120.300 -0.274 0.000 2.395 525 Y HA 0.049 4.599 4.550 0.000 0.000 0.293 525 Y C 2.845 178.480 175.900 -0.441 0.000 1.123 525 Y CA 0.850 58.739 58.100 -0.352 0.000 1.227 525 Y CB -0.307 37.771 38.460 -0.636 0.000 1.012 525 Y HN 0.196 nan 8.280 nan 0.000 0.552 526 S N 0.156 115.584 115.700 -0.453 0.000 2.368 526 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 526 S C 2.025 176.748 174.600 0.206 0.000 1.029 526 S CA 1.316 59.416 58.200 -0.168 0.000 0.988 526 S CB -0.399 62.654 63.200 -0.244 0.000 0.838 526 S HN 0.371 nan 8.310 nan 0.000 0.462 527 I N 0.306 120.988 120.570 0.188 0.000 2.226 527 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 527 I C 2.134 178.379 176.117 0.214 0.000 1.100 527 I CA 1.168 62.576 61.300 0.180 0.000 1.374 527 I CB -0.349 37.705 38.000 0.091 0.000 1.057 527 I HN 0.227 nan 8.210 nan 0.000 0.413 528 F N 1.939 121.884 119.950 -0.009 0.000 2.171 528 F HA -0.215 4.312 4.527 -0.000 0.000 0.300 528 F C 2.542 178.403 175.800 0.102 0.000 1.090 528 F CA 1.780 59.789 58.000 0.016 0.000 1.293 528 F CB -0.751 38.222 39.000 -0.046 0.000 1.013 528 F HN -0.043 nan 8.300 nan 0.000 0.486 529 T N -0.755 113.888 114.554 0.149 0.000 2.788 529 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 529 T C 1.895 176.597 174.700 0.003 0.000 1.044 529 T CA 1.611 63.767 62.100 0.092 0.000 1.139 529 T CB -0.511 68.489 68.868 0.219 0.000 0.867 529 T HN 0.441 nan 8.240 nan 0.000 0.454 530 H N 0.628 119.690 119.070 -0.014 0.000 2.321 530 H HA 0.017 4.573 4.556 0.000 0.000 0.300 530 H C 2.431 177.697 175.328 -0.103 0.000 1.087 530 H CA 1.438 57.467 56.048 -0.031 0.000 1.319 530 H CB -0.153 29.611 29.762 0.004 0.000 1.379 530 H HN 0.370 nan 8.280 nan 0.000 0.501 531 M N 0.042 119.619 119.600 -0.039 0.000 2.067 531 M HA -0.175 4.305 4.480 -0.000 0.000 0.260 531 M C 2.381 178.600 176.300 -0.135 0.000 1.069 531 M CA 1.301 56.482 55.300 -0.198 0.000 1.117 531 M CB -0.159 32.221 32.600 -0.367 0.000 1.334 531 M HN 0.144 nan 8.290 nan 0.000 0.407 532 I N 0.849 121.223 120.570 -0.326 0.000 2.163 532 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 532 I C 2.798 178.754 176.117 -0.268 0.000 1.085 532 I CA 1.738 62.797 61.300 -0.401 0.000 1.347 532 I CB -1.758 35.779 38.000 -0.772 0.000 1.044 532 I HN 0.262 nan 8.210 nan 0.000 0.408 533 A N 0.151 122.836 122.820 -0.224 0.000 1.917 533 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 533 A C 2.381 179.908 177.584 -0.095 0.000 1.182 533 A CA 2.192 54.135 52.037 -0.157 0.000 0.633 533 A CB -0.796 18.120 19.000 -0.139 0.000 0.819 533 A HN 0.576 nan 8.150 nan 0.000 0.448 534 Q N -0.073 119.702 119.800 -0.041 0.000 2.016 534 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 534 Q C 1.927 177.933 176.000 0.009 0.000 0.978 534 Q CA 2.389 58.199 55.803 0.011 0.000 0.833 534 Q CB -0.342 28.453 28.738 0.095 0.000 0.895 534 Q HN 0.705 nan 8.270 nan 0.000 0.427 535 V N -1.693 118.244 119.914 0.038 0.000 3.186 535 V HA -0.110 4.010 4.120 -0.000 0.000 0.270 535 V C 1.378 177.449 176.094 -0.038 0.000 1.149 535 V CA 1.187 63.495 62.300 0.015 0.000 1.160 535 V CB -0.645 31.215 31.823 0.062 0.000 0.758 535 V HN 0.450 nan 8.190 nan 0.000 0.516 536 C N 1.140 120.399 119.300 -0.067 0.000 3.000 536 C HA 0.414 4.874 4.460 -0.000 0.000 0.286 536 C C 0.964 175.909 174.990 -0.074 0.000 1.343 536 C CA -0.402 58.564 59.018 -0.086 0.000 1.742 536 C CB -1.895 25.764 27.740 -0.134 0.000 2.200 536 C HN 0.799 nan 8.230 nan 0.000 0.621 537 N N 1.428 120.092 118.700 -0.059 0.000 2.738 537 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 537 N C -0.665 174.807 175.510 -0.064 0.000 1.047 537 N CA 0.936 53.953 53.050 -0.054 0.000 0.707 537 N CB -1.270 37.187 38.487 -0.051 0.000 0.937 537 N HN 0.544 nan 8.380 nan 0.000 0.545 538 L N -0.641 120.540 121.223 -0.070 0.000 2.277 538 L HA 0.468 4.808 4.340 -0.000 0.000 0.254 538 L C 0.157 176.984 176.870 -0.072 0.000 1.044 538 L CA -0.921 53.873 54.840 -0.076 0.000 0.842 538 L CB 1.487 43.493 42.059 -0.088 0.000 1.422 538 L HN -0.122 nan 8.230 nan 0.000 0.422 539 Q N 1.901 121.659 119.800 -0.070 0.000 2.282 539 Q HA 0.421 4.761 4.340 -0.000 0.000 0.260 539 Q C -2.455 173.491 176.000 -0.090 0.000 0.964 539 Q CA -1.835 53.924 55.803 -0.075 0.000 0.880 539 Q CB 2.197 30.901 28.738 -0.056 0.000 1.286 539 Q HN 0.228 nan 8.270 nan 0.000 0.445 540 P HA 0.129 nan 4.420 nan 0.000 0.271 540 P C -0.883 176.363 177.300 -0.090 0.000 1.218 540 P CA 0.236 63.228 63.100 -0.180 0.000 0.780 540 P CB 1.356 32.760 31.700 -0.493 0.000 0.901 541 A N 3.217 126.033 122.820 -0.006 0.000 2.290 541 A HA 0.242 4.562 4.320 -0.000 0.000 0.204 541 A C 0.253 177.878 177.584 0.067 0.000 2.001 541 A CA 0.110 52.169 52.037 0.036 0.000 1.643 541 A CB -0.111 18.942 19.000 0.089 0.000 1.293 541 A HN 0.556 nan 8.150 nan 0.000 0.474 542 Q N -0.344 119.524 119.800 0.114 0.000 2.241 542 Q HA 0.503 4.843 4.340 -0.000 0.000 0.254 542 Q C -1.877 174.257 176.000 0.223 0.000 0.917 542 Q CA -0.523 55.357 55.803 0.128 0.000 0.919 542 Q CB 2.033 30.810 28.738 0.064 0.000 1.237 542 Q HN 0.489 nan 8.270 nan 0.000 0.434 543 F N 4.339 124.371 119.950 0.137 0.000 2.402 543 F HA 0.502 5.029 4.527 0.000 0.000 0.355 543 F C -1.342 174.552 175.800 0.156 0.000 1.123 543 F CA -1.096 57.006 58.000 0.170 0.000 1.021 543 F CB 0.451 39.587 39.000 0.227 0.000 1.160 543 F HN 0.373 nan 8.300 nan 0.000 0.451 544 I N 6.373 126.634 120.570 -0.514 0.000 2.354 544 I HA 0.252 4.422 4.170 -0.000 0.000 0.292 544 I C -0.689 175.014 176.117 -0.690 0.000 0.989 544 I CA -0.584 60.389 61.300 -0.545 0.000 1.188 544 I CB 1.417 39.275 38.000 -0.236 0.000 1.342 544 I HN 0.633 nan 8.210 nan 0.000 0.457 545 H N 5.877 124.527 119.070 -0.701 0.000 2.595 545 H HA 0.513 5.069 4.556 -0.000 0.000 0.313 545 H C -1.296 173.889 175.328 -0.237 0.000 1.023 545 H CA -0.798 55.000 56.048 -0.418 0.000 1.218 545 H CB 1.322 30.936 29.762 -0.247 0.000 1.403 545 H HN 0.314 nan 8.280 nan 0.000 0.477 546 V N 7.701 127.614 119.914 -0.002 0.000 2.350 546 V HA 0.163 4.283 4.120 -0.000 0.000 0.276 546 V C 0.030 175.923 176.094 -0.336 0.000 1.028 546 V CA -0.617 61.583 62.300 -0.166 0.000 0.860 546 V CB 1.140 32.894 31.823 -0.116 0.000 0.990 546 V HN 0.627 nan 8.190 nan 0.000 0.453 547 L N 4.776 125.804 121.223 -0.324 0.000 2.264 547 L HA 0.553 4.893 4.340 -0.000 0.000 0.289 547 L C 1.288 177.944 176.870 -0.355 0.000 1.044 547 L CA -0.104 54.547 54.840 -0.315 0.000 0.807 547 L CB 1.189 43.147 42.059 -0.169 0.000 1.192 547 L HN 0.738 nan 8.230 nan 0.000 0.425 548 G N 2.592 111.143 108.800 -0.414 0.000 2.535 548 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.210 548 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.210 548 G C 0.449 175.327 174.900 -0.036 0.000 1.593 548 G CA -0.147 44.745 45.100 -0.347 0.000 0.948 548 G HN 0.613 nan 8.290 nan 0.000 0.476 549 N N 1.940 120.797 118.700 0.262 0.000 2.402 549 N HA 0.360 5.100 4.740 -0.000 0.000 0.259 549 N C -0.614 175.045 175.510 0.249 0.000 1.167 549 N CA -0.097 53.194 53.050 0.400 0.000 0.949 549 N CB 0.740 39.441 38.487 0.356 0.000 1.212 549 N HN 0.300 nan 8.380 nan 0.000 0.493 550 A N 5.074 128.020 122.820 0.210 0.000 2.253 550 A HA 0.350 4.670 4.320 -0.000 0.000 0.316 550 A C -0.356 177.278 177.584 0.083 0.000 1.327 550 A CA -0.665 51.425 52.037 0.089 0.000 0.917 550 A CB 0.237 19.380 19.000 0.239 0.000 1.162 550 A HN 0.844 nan 8.150 nan 0.000 0.535 551 H N -0.079 118.979 119.070 -0.020 0.000 2.797 551 H HA 0.752 5.308 4.556 -0.000 0.000 0.372 551 H C -1.732 173.502 175.328 -0.157 0.000 1.168 551 H CA -1.270 54.711 56.048 -0.110 0.000 1.163 551 H CB 1.463 31.097 29.762 -0.214 0.000 1.778 551 H HN 0.231 nan 8.280 nan 0.000 0.551 552 V N 2.659 122.558 119.914 -0.024 0.000 2.376 552 V HA 0.094 4.214 4.120 -0.000 0.000 0.287 552 V C -0.935 175.132 176.094 -0.044 0.000 1.015 552 V CA -0.756 61.532 62.300 -0.020 0.000 0.834 552 V CB 0.577 32.402 31.823 0.004 0.000 1.001 552 V HN 0.583 nan 8.190 nan 0.000 0.428 553 Y N 4.384 124.687 120.300 0.004 0.000 2.569 553 Y HA 0.070 4.620 4.550 0.000 0.000 0.332 553 Y C 1.923 177.772 175.900 -0.086 0.000 1.120 553 Y CA 0.069 58.087 58.100 -0.136 0.000 1.416 553 Y CB 0.143 38.319 38.460 -0.473 0.000 1.210 553 Y HN 0.601 nan 8.280 nan 0.000 0.528 554 N N 2.560 121.330 118.700 0.117 0.000 2.133 554 N HA -0.279 4.461 4.740 -0.000 0.000 0.193 554 N C 1.315 176.889 175.510 0.106 0.000 1.012 554 N CA 1.719 54.824 53.050 0.092 0.000 0.871 554 N CB -0.214 38.315 38.487 0.069 0.000 1.011 554 N HN 0.741 nan 8.380 nan 0.000 0.435 555 N N -0.068 118.689 118.700 0.095 0.000 2.515 555 N HA -0.108 4.632 4.740 -0.000 0.000 0.191 555 N C 0.638 176.311 175.510 0.272 0.000 1.182 555 N CA 0.611 53.735 53.050 0.123 0.000 0.879 555 N CB -0.503 38.029 38.487 0.074 0.000 0.984 555 N HN 0.531 nan 8.380 nan 0.000 0.453 556 H N -0.470 118.677 119.070 0.129 0.000 2.750 556 H HA 0.318 4.873 4.556 -0.000 0.000 0.263 556 H C 1.736 177.119 175.328 0.092 0.000 0.964 556 H CA -0.404 55.715 56.048 0.119 0.000 1.205 556 H CB 0.792 30.653 29.762 0.165 0.000 1.454 556 H HN 0.060 nan 8.280 nan 0.000 0.503 557 I N 1.353 122.046 120.570 0.204 0.000 2.145 557 I HA -0.335 3.835 4.170 -0.000 0.000 0.244 557 I C 1.800 177.988 176.117 0.119 0.000 1.075 557 I CA 1.405 62.789 61.300 0.140 0.000 1.332 557 I CB -0.146 37.921 38.000 0.111 0.000 1.033 557 I HN 0.293 nan 8.210 nan 0.000 0.410 558 D N 0.616 121.074 120.400 0.097 0.000 2.104 558 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 558 D C 2.385 178.724 176.300 0.065 0.000 0.994 558 D CA 1.528 55.568 54.000 0.066 0.000 0.830 558 D CB -0.240 40.587 40.800 0.046 0.000 0.959 558 D HN 0.234 nan 8.370 nan 0.000 0.452 559 S N 0.428 116.168 115.700 0.067 0.000 2.368 559 S HA -0.084 4.386 4.470 -0.000 0.000 0.225 559 S C 2.244 176.874 174.600 0.050 0.000 1.030 559 S CA 0.545 58.771 58.200 0.044 0.000 0.999 559 S CB -0.229 62.982 63.200 0.018 0.000 0.844 559 S HN 0.239 nan 8.310 nan 0.000 0.459 560 L N 1.057 122.322 121.223 0.070 0.000 2.093 560 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 560 L C 2.467 179.392 176.870 0.091 0.000 1.085 560 L CA 1.157 56.033 54.840 0.060 0.000 0.755 560 L CB -0.442 41.648 42.059 0.052 0.000 0.904 560 L HN 0.233 nan 8.230 nan 0.000 0.435 561 K N 0.403 120.900 120.400 0.162 0.000 2.020 561 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 561 K C 2.074 178.770 176.600 0.160 0.000 1.050 561 K CA 1.622 58.081 56.287 0.287 0.000 0.929 561 K CB -0.327 32.267 32.500 0.157 0.000 0.714 561 K HN 0.201 nan 8.250 nan 0.000 0.443 562 I N 1.143 121.758 120.570 0.075 0.000 2.118 562 I HA -0.391 3.779 4.170 -0.000 0.000 0.241 562 I C 2.868 178.994 176.117 0.016 0.000 1.070 562 I CA 1.544 62.865 61.300 0.036 0.000 1.327 562 I CB -0.365 37.648 38.000 0.021 0.000 1.034 562 I HN 0.346 nan 8.210 nan 0.000 0.405 563 Q N 0.584 120.388 119.800 0.006 0.000 2.061 563 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 563 Q C 2.237 178.205 176.000 -0.053 0.000 0.984 563 Q CA 1.678 57.457 55.803 -0.040 0.000 0.846 563 Q CB -0.066 28.666 28.738 -0.009 0.000 0.902 563 Q HN 0.336 nan 8.270 nan 0.000 0.421 564 L N 1.363 122.576 121.223 -0.017 0.000 2.447 564 L HA -0.158 4.182 4.340 -0.000 0.000 0.225 564 L C 1.191 178.111 176.870 0.082 0.000 1.148 564 L CA 1.295 56.103 54.840 -0.053 0.000 0.808 564 L CB -0.261 41.651 42.059 -0.245 0.000 0.928 564 L HN 0.256 nan 8.230 nan 0.000 0.448 565 N N -0.605 118.144 118.700 0.081 0.000 2.235 565 N HA 0.103 4.843 4.740 -0.000 0.000 0.209 565 N C 0.063 175.569 175.510 -0.005 0.000 1.122 565 N CA 0.079 53.190 53.050 0.102 0.000 0.845 565 N CB 0.477 39.025 38.487 0.102 0.000 1.004 565 N HN 0.313 nan 8.380 nan 0.000 0.499 566 R N 0.551 120.974 120.500 -0.128 0.000 2.407 566 R HA 0.478 4.818 4.340 -0.000 0.000 0.303 566 R C 0.018 176.147 176.300 -0.285 0.000 0.981 566 R CA -0.528 55.364 56.100 -0.348 0.000 0.905 566 R CB 1.807 31.612 30.300 -0.825 0.000 1.099 566 R HN -0.046 nan 8.270 nan 0.000 0.459 567 I N 4.105 124.553 120.570 -0.205 0.000 2.395 567 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 567 I C -1.973 173.945 176.117 -0.331 0.000 1.023 567 I CA -2.284 58.917 61.300 -0.165 0.000 1.350 567 I CB 1.209 39.163 38.000 -0.076 0.000 1.409 567 I HN 0.228 nan 8.210 nan 0.000 0.507 568 P HA 0.057 nan 4.420 nan 0.000 0.269 568 P C -1.237 175.768 177.300 -0.492 0.000 1.209 568 P CA 0.218 62.921 63.100 -0.662 0.000 0.776 568 P CB 0.328 31.238 31.700 -1.317 0.000 0.876 569 Y N 2.052 122.246 120.300 -0.177 0.000 2.488 569 Y HA 0.377 4.927 4.550 -0.000 0.000 0.325 569 Y C -1.664 174.251 175.900 0.024 0.000 1.204 569 Y CA -2.649 55.417 58.100 -0.056 0.000 1.229 569 Y CB -0.027 38.396 38.460 -0.060 0.000 1.274 569 Y HN 0.310 nan 8.280 nan 0.000 0.493 570 P HA -0.002 nan 4.420 nan 0.000 0.268 570 P C -0.636 176.800 177.300 0.226 0.000 1.205 570 P CA 0.132 63.329 63.100 0.160 0.000 0.771 570 P CB 0.364 32.143 31.700 0.132 0.000 0.858 571 F N 4.109 124.181 119.950 0.202 0.000 2.539 571 F HA 0.127 4.653 4.527 -0.000 0.000 0.340 571 F C -0.806 175.149 175.800 0.259 0.000 1.185 571 F CA -1.228 56.903 58.000 0.220 0.000 1.333 571 F CB -1.008 38.058 39.000 0.109 0.000 1.152 571 F HN 0.346 nan 8.300 nan 0.000 0.602 572 P HA 0.326 nan 4.420 nan 0.000 0.317 572 P C -0.898 176.608 177.300 0.343 0.000 1.307 572 P CA -0.270 63.057 63.100 0.378 0.000 0.749 572 P CB 1.218 33.137 31.700 0.365 0.000 1.377 573 T N -2.931 111.750 114.554 0.211 0.000 2.916 573 T HA 0.606 4.956 4.350 -0.000 0.000 0.292 573 T C -0.876 173.798 174.700 -0.042 0.000 1.055 573 T CA -0.774 61.421 62.100 0.158 0.000 1.009 573 T CB 1.077 70.024 68.868 0.131 0.000 1.118 573 T HN 0.296 nan 8.240 nan 0.000 0.497 574 L N 1.280 122.423 121.223 -0.133 0.000 2.322 574 L HA 0.731 5.071 4.340 -0.000 0.000 0.281 574 L C -1.055 175.698 176.870 -0.194 0.000 1.014 574 L CA -0.515 54.097 54.840 -0.381 0.000 0.815 574 L CB 1.296 42.879 42.059 -0.793 0.000 1.247 574 L HN 0.624 nan 8.230 nan 0.000 0.421 575 K N 6.615 126.916 120.400 -0.166 0.000 2.376 575 K HA 0.545 4.865 4.320 -0.000 0.000 0.257 575 K C -1.320 175.196 176.600 -0.139 0.000 0.939 575 K CA -0.404 55.825 56.287 -0.097 0.000 0.809 575 K CB 2.138 34.604 32.500 -0.056 0.000 1.121 575 K HN 0.621 nan 8.250 nan 0.000 0.425 576 L N 2.060 123.207 121.223 -0.127 0.000 2.329 576 L HA 0.319 4.659 4.340 -0.000 0.000 0.279 576 L C 0.598 177.408 176.870 -0.100 0.000 1.014 576 L CA -1.084 53.635 54.840 -0.201 0.000 0.814 576 L CB 1.380 43.340 42.059 -0.165 0.000 1.257 576 L HN 0.573 nan 8.230 nan 0.000 0.424 577 N N 4.866 123.499 118.700 -0.113 0.000 2.359 577 N HA -0.015 4.725 4.740 -0.000 0.000 0.261 577 N C -1.717 173.762 175.510 -0.051 0.000 1.267 577 N CA -0.869 52.138 53.050 -0.071 0.000 0.864 577 N CB 1.179 39.617 38.487 -0.081 0.000 1.063 577 N HN 0.390 nan 8.380 nan 0.000 0.474 578 P HA 0.012 nan 4.420 nan 0.000 0.231 578 P C 0.072 177.334 177.300 -0.062 0.000 1.168 578 P CA 0.600 63.678 63.100 -0.036 0.000 0.779 578 P CB 0.472 32.156 31.700 -0.026 0.000 0.844 579 D N 0.193 120.545 120.400 -0.080 0.000 2.310 579 D HA -0.025 4.615 4.640 -0.000 0.000 0.212 579 D C 0.937 177.149 176.300 -0.148 0.000 0.965 579 D CA 0.606 54.550 54.000 -0.093 0.000 0.879 579 D CB -0.088 40.665 40.800 -0.079 0.000 0.921 579 D HN 0.180 nan 8.370 nan 0.000 0.510 580 I N 1.949 122.381 120.570 -0.230 0.000 2.494 580 I HA -0.025 4.145 4.170 -0.000 0.000 0.289 580 I C 1.287 177.208 176.117 -0.326 0.000 1.106 580 I CA 0.243 61.288 61.300 -0.425 0.000 1.369 580 I CB 0.699 38.131 38.000 -0.947 0.000 1.410 580 I HN -0.256 nan 8.210 nan 0.000 0.523 581 K N 4.064 124.325 120.400 -0.232 0.000 2.360 581 K HA 0.159 4.479 4.320 -0.000 0.000 0.196 581 K C 0.295 176.835 176.600 -0.100 0.000 1.049 581 K CA 0.012 56.221 56.287 -0.129 0.000 1.049 581 K CB 0.107 32.554 32.500 -0.088 0.000 0.881 581 K HN 0.448 nan 8.250 nan 0.000 0.542 582 N N 0.616 119.231 118.700 -0.142 0.000 2.321 582 N HA 0.160 4.900 4.740 -0.000 0.000 0.299 582 N C 0.546 176.055 175.510 -0.001 0.000 1.048 582 N CA -0.307 52.711 53.050 -0.054 0.000 0.836 582 N CB 1.198 39.660 38.487 -0.041 0.000 1.269 582 N HN -0.217 nan 8.380 nan 0.000 0.486 583 I N 2.252 122.906 120.570 0.140 0.000 2.530 583 I HA -0.144 4.026 4.170 -0.000 0.000 0.257 583 I C 1.108 177.449 176.117 0.373 0.000 1.179 583 I CA 1.717 63.217 61.300 0.333 0.000 1.440 583 I CB -0.060 38.081 38.000 0.234 0.000 1.087 583 I HN 0.698 nan 8.210 nan 0.000 0.440 584 E N -0.432 119.892 120.200 0.206 0.000 2.447 584 E HA -0.054 4.296 4.350 -0.000 0.000 0.195 584 E C 0.702 177.388 176.600 0.142 0.000 1.028 584 E CA 0.344 56.859 56.400 0.192 0.000 0.876 584 E CB 0.093 29.872 29.700 0.133 0.000 0.885 584 E HN 0.467 nan 8.360 nan 0.000 0.500 585 D N -0.010 120.404 120.400 0.024 0.000 2.319 585 D HA 0.028 4.668 4.640 -0.000 0.000 0.230 585 D C -0.363 175.873 176.300 -0.107 0.000 1.094 585 D CA 0.218 54.176 54.000 -0.069 0.000 0.856 585 D CB -0.082 40.620 40.800 -0.164 0.000 0.915 585 D HN 0.023 nan 8.370 nan 0.000 0.517 586 F N 1.277 121.303 119.950 0.127 0.000 2.389 586 F HA 0.278 4.805 4.527 -0.000 0.000 0.337 586 F C 1.447 177.382 175.800 0.226 0.000 1.112 586 F CA -0.285 57.826 58.000 0.185 0.000 1.192 586 F CB 1.078 40.273 39.000 0.324 0.000 1.185 586 F HN -0.284 nan 8.300 nan 0.000 0.552 587 T N 0.393 115.226 114.554 0.464 0.000 2.903 587 T HA 0.327 4.677 4.350 -0.000 0.000 0.299 587 T C 0.659 175.599 174.700 0.401 0.000 1.093 587 T CA -0.742 61.550 62.100 0.321 0.000 1.002 587 T CB 1.247 70.220 68.868 0.175 0.000 1.127 587 T HN 0.483 nan 8.240 nan 0.000 0.488 588 I N 2.397 123.105 120.570 0.231 0.000 2.147 588 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 588 I C 2.412 178.693 176.117 0.273 0.000 1.059 588 I CA 2.892 64.296 61.300 0.174 0.000 1.320 588 I CB -0.423 37.608 38.000 0.051 0.000 1.021 588 I HN 0.905 nan 8.210 nan 0.000 0.415 589 S N -0.973 114.844 115.700 0.195 0.000 2.547 589 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 589 S C 1.412 176.096 174.600 0.139 0.000 0.980 589 S CA 0.892 59.177 58.200 0.143 0.000 0.941 589 S CB -0.586 62.665 63.200 0.085 0.000 0.763 589 S HN 0.527 nan 8.310 nan 0.000 0.532 590 D N 0.467 120.988 120.400 0.201 0.000 2.340 590 D HA 0.221 4.861 4.640 -0.000 0.000 0.220 590 D C -0.785 175.369 176.300 -0.243 0.000 1.039 590 D CA 0.263 54.257 54.000 -0.010 0.000 0.866 590 D CB 0.038 40.826 40.800 -0.020 0.000 0.913 590 D HN 0.409 nan 8.370 nan 0.000 0.523 591 F N 0.263 120.222 119.950 0.015 0.000 2.467 591 F HA 0.372 4.899 4.527 -0.000 0.000 0.336 591 F C 0.480 176.230 175.800 -0.084 0.000 1.123 591 F CA -0.592 57.371 58.000 -0.061 0.000 0.964 591 F CB 2.099 41.039 39.000 -0.100 0.000 1.136 591 F HN -0.474 nan 8.300 nan 0.000 0.447 592 T N 4.895 119.456 114.554 0.011 0.000 2.937 592 T HA 0.496 4.846 4.350 -0.000 0.000 0.297 592 T C -0.768 173.868 174.700 -0.106 0.000 0.991 592 T CA -0.439 61.644 62.100 -0.029 0.000 0.990 592 T CB 1.089 69.945 68.868 -0.020 0.000 0.991 592 T HN 0.192 nan 8.240 nan 0.000 0.440 593 I N 3.957 124.459 120.570 -0.114 0.000 2.321 593 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 593 I C 0.305 176.398 176.117 -0.040 0.000 0.998 593 I CA -0.500 60.701 61.300 -0.165 0.000 1.227 593 I CB 1.441 39.309 38.000 -0.220 0.000 1.368 593 I HN 0.610 nan 8.210 nan 0.000 0.466 594 Q N 5.427 125.225 119.800 -0.005 0.000 2.342 594 Q HA 0.411 4.751 4.340 -0.000 0.000 0.267 594 Q C -0.266 175.801 176.000 0.112 0.000 1.038 594 Q CA -0.802 55.032 55.803 0.052 0.000 0.832 594 Q CB 1.821 30.581 28.738 0.037 0.000 1.323 594 Q HN 0.446 nan 8.270 nan 0.000 0.448 595 N N 1.372 120.140 118.700 0.114 0.000 2.738 595 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 595 N C -1.495 174.143 175.510 0.215 0.000 1.047 595 N CA 0.671 53.796 53.050 0.125 0.000 0.707 595 N CB -0.848 37.703 38.487 0.107 0.000 0.937 595 N HN 0.559 nan 8.380 nan 0.000 0.545 596 Y N 0.869 121.218 120.300 0.081 0.000 2.504 596 Y HA 0.384 4.934 4.550 -0.000 0.000 0.351 596 Y C -0.256 175.705 175.900 0.103 0.000 0.988 596 Y CA -0.650 57.535 58.100 0.141 0.000 1.239 596 Y CB 0.593 39.145 38.460 0.152 0.000 1.128 596 Y HN -0.004 nan 8.280 nan 0.000 0.525 597 V N 8.442 128.324 119.914 -0.054 0.000 2.370 597 V HA 0.369 4.489 4.120 -0.000 0.000 0.283 597 V C -0.766 175.128 176.094 -0.333 0.000 1.023 597 V CA -0.425 61.652 62.300 -0.372 0.000 0.857 597 V CB 0.716 32.304 31.823 -0.393 0.000 0.985 597 V HN 0.882 nan 8.190 nan 0.000 0.443 598 H N 1.344 120.153 119.070 -0.435 0.000 3.016 598 H HA 0.612 5.168 4.556 -0.000 0.000 0.362 598 H C -0.507 174.805 175.328 -0.026 0.000 1.233 598 H CA -0.917 55.017 56.048 -0.190 0.000 1.124 598 H CB 0.932 30.299 29.762 -0.659 0.000 1.850 598 H HN 0.548 nan 8.280 nan 0.000 0.549 599 H N 0.163 119.372 119.070 0.231 0.000 2.598 599 H HA 0.073 4.629 4.556 -0.000 0.000 0.371 599 H C 0.178 175.623 175.328 0.195 0.000 1.468 599 H CA 0.297 56.444 56.048 0.164 0.000 1.454 599 H CB 0.908 30.711 29.762 0.068 0.000 1.579 599 H HN 0.859 nan 8.280 nan 0.000 0.611 600 E N 0.921 121.270 120.200 0.247 0.000 2.374 600 E HA 0.123 4.473 4.350 -0.000 0.000 0.260 600 E C -0.187 176.505 176.600 0.154 0.000 1.101 600 E CA -0.813 55.699 56.400 0.185 0.000 0.907 600 E CB 1.058 30.829 29.700 0.119 0.000 1.014 600 E HN 0.349 nan 8.360 nan 0.000 0.427 601 K N 1.563 122.036 120.400 0.122 0.000 2.518 601 K HA 0.040 4.360 4.320 -0.000 0.000 0.276 601 K C -0.748 175.901 176.600 0.083 0.000 0.974 601 K CA 0.342 56.687 56.287 0.097 0.000 0.986 601 K CB 0.296 32.873 32.500 0.129 0.000 0.901 601 K HN 0.515 nan 8.250 nan 0.000 0.497 602 I N 2.155 122.766 120.570 0.067 0.000 2.607 602 I HA 0.084 4.254 4.170 -0.000 0.000 0.290 602 I C -0.809 175.329 176.117 0.035 0.000 1.129 602 I CA -0.747 60.581 61.300 0.045 0.000 1.042 602 I CB 2.351 40.367 38.000 0.027 0.000 1.242 602 I HN 0.497 nan 8.210 nan 0.000 0.421 603 S N 6.272 121.989 115.700 0.029 0.000 2.430 603 S HA 0.291 4.761 4.470 -0.000 0.000 0.289 603 S C 1.080 175.669 174.600 -0.019 0.000 1.143 603 S CA -0.688 57.522 58.200 0.016 0.000 1.067 603 S CB 1.080 64.296 63.200 0.027 0.000 0.964 603 S HN 0.490 nan 8.310 nan 0.000 0.485 604 M N 1.868 121.416 119.600 -0.087 0.000 2.700 604 M HA 0.018 4.498 4.480 -0.000 0.000 0.249 604 M C 0.489 176.735 176.300 -0.090 0.000 1.082 604 M CA 0.841 56.012 55.300 -0.214 0.000 1.077 604 M CB -1.212 31.013 32.600 -0.625 0.000 1.477 604 M HN 0.516 nan 8.290 nan 0.000 0.529 605 D N 1.170 121.574 120.400 0.006 0.000 2.739 605 D HA 0.155 4.795 4.640 -0.000 0.000 0.335 605 D C -0.072 176.259 176.300 0.053 0.000 1.216 605 D CA -0.128 53.921 54.000 0.082 0.000 0.808 605 D CB 0.392 41.254 40.800 0.103 0.000 1.121 605 D HN 0.131 nan 8.370 nan 0.000 0.499 606 M N -0.106 119.520 119.600 0.044 0.000 2.228 606 M HA 0.564 5.044 4.480 -0.000 0.000 0.351 606 M C -0.365 175.954 176.300 0.033 0.000 1.233 606 M CA -0.024 55.297 55.300 0.034 0.000 1.129 606 M CB 1.795 34.413 32.600 0.030 0.000 1.604 606 M HN 0.092 nan 8.290 nan 0.000 0.457 607 A N 4.443 127.279 122.820 0.026 0.000 2.084 607 A HA 0.704 5.024 4.320 -0.000 0.000 0.211 607 A C 1.098 178.693 177.584 0.018 0.000 2.280 607 A CA 0.444 52.494 52.037 0.022 0.000 1.128 607 A CB -1.088 17.925 19.000 0.020 0.000 1.248 607 A HN 1.143 nan 8.150 nan 0.000 0.624 608 A N 0.000 122.830 122.820 0.016 0.000 2.254 608 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 608 A CA 0.000 52.045 52.037 0.014 0.000 0.836 608 A CB 0.000 19.009 19.000 0.014 0.000 0.831 608 A HN 0.000 nan 8.150 nan 0.000 0.486