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 2h1l_1_J DATA FIRST_RESID 266 DATA SEQUENCE KQVSWKLVTE YAMETKCDDV LLLLGMYLEF QYSFEMCLKC IKKEQPSHYK DATA SEQUENCE YHEKHYANAA IFADSKNQKT ICQQAVDTVL AKKRVDSLQL TREQMLTNRF DATA SEQUENCE NDLLDRMDIM FGSTGSADIE EWMAGVAWLH CLLPKMDSVV YDFLKCMVYN DATA SEQUENCE IPKKRYWLFK GPIDSGKTTL AAALLELCGG KALNVNLPLD RLNFELGVAI DATA SEQUENCE DQFLVVFEDV KGTGGESRDL PSGQGINNLD NLRDYLDGSV KVNLEKKHLN DATA SEQUENCE KRTQIFPPGI VTMNEYSVPK TLQARFVKQI DFRPKDYLKH CLERSEFLLE DATA SEQUENCE KRIIQSGIAL LLMLIWYRPV AEFAQSIQSR IVEWKERLDK EFSLSVYQKM DATA SEQUENCE KFNVAMGIGV LD 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 266 K HA 0.000 nan 4.320 nan 0.000 0.191 266 K C 0.000 176.637 176.600 0.062 0.000 0.988 266 K CA 0.000 56.314 56.287 0.045 0.000 0.838 266 K CB 0.000 32.522 32.500 0.036 0.000 1.064 267 Q N 2.188 122.035 119.800 0.079 0.000 2.322 267 Q HA 0.320 4.660 4.340 -0.000 0.000 0.265 267 Q C -0.067 176.025 176.000 0.153 0.000 0.985 267 Q CA -0.729 55.142 55.803 0.114 0.000 0.849 267 Q CB 1.407 30.210 28.738 0.108 0.000 1.274 267 Q HN 0.162 nan 8.270 nan 0.000 0.449 268 V N 1.892 121.921 119.914 0.191 0.000 3.061 268 V HA 0.230 4.350 4.120 -0.000 0.000 0.306 268 V C 0.174 176.446 176.094 0.296 0.000 1.118 268 V CA -0.012 62.422 62.300 0.224 0.000 1.231 268 V CB 0.980 32.937 31.823 0.223 0.000 0.956 268 V HN 0.813 nan 8.190 nan 0.000 0.499 269 S N 3.650 119.506 115.700 0.260 0.000 2.488 269 S HA 0.313 4.783 4.470 -0.000 0.000 0.310 269 S C 0.374 175.159 174.600 0.309 0.000 1.093 269 S CA -0.682 57.684 58.200 0.277 0.000 1.129 269 S CB -0.051 63.262 63.200 0.188 0.000 0.989 269 S HN 0.744 nan 8.310 nan 0.000 0.479 270 W N 4.171 125.488 121.300 0.029 0.000 2.318 270 W HA -0.078 4.582 4.660 -0.000 0.000 0.313 270 W C 2.352 178.854 176.519 -0.029 0.000 1.221 270 W CA 1.124 58.463 57.345 -0.011 0.000 1.266 270 W CB -0.631 28.829 29.460 -0.000 0.000 1.150 270 W HN 0.625 nan 8.180 nan 0.000 0.496 271 K N 0.243 120.792 120.400 0.248 0.000 2.089 271 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 271 K C 2.009 178.682 176.600 0.120 0.000 1.048 271 K CA 1.802 58.175 56.287 0.143 0.000 0.926 271 K CB -0.624 31.941 32.500 0.109 0.000 0.714 271 K HN 0.164 nan 8.250 nan 0.000 0.448 272 L N 0.227 121.536 121.223 0.144 0.000 1.970 272 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 272 L C 2.351 179.271 176.870 0.085 0.000 1.071 272 L CA 1.387 56.345 54.840 0.197 0.000 0.751 272 L CB -0.466 41.761 42.059 0.280 0.000 0.889 272 L HN 0.087 nan 8.230 nan 0.000 0.432 273 V N -0.779 119.037 119.914 -0.162 0.000 2.282 273 V HA -0.346 3.774 4.120 -0.000 0.000 0.249 273 V C 2.492 178.447 176.094 -0.232 0.000 1.057 273 V CA 2.471 64.459 62.300 -0.520 0.000 1.032 273 V CB -1.177 30.199 31.823 -0.744 0.000 0.645 273 V HN 0.511 nan 8.190 nan 0.000 0.447 274 T N -0.453 114.040 114.554 -0.101 0.000 2.720 274 T HA -0.271 4.078 4.350 -0.000 0.000 0.268 274 T C 1.883 176.569 174.700 -0.023 0.000 1.037 274 T CA 1.893 63.962 62.100 -0.051 0.000 1.144 274 T CB -0.284 68.594 68.868 0.016 0.000 0.864 274 T HN 0.715 nan 8.240 nan 0.000 0.444 275 E N -0.305 119.925 120.200 0.050 0.000 2.110 275 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 275 E C 2.020 178.690 176.600 0.117 0.000 0.988 275 E CA 0.917 57.383 56.400 0.109 0.000 0.804 275 E CB -0.197 29.619 29.700 0.193 0.000 0.745 275 E HN 0.622 nan 8.360 nan 0.000 0.458 276 Y N 0.743 121.004 120.300 -0.064 0.000 2.163 276 Y HA -0.032 4.518 4.550 -0.000 0.000 0.288 276 Y C 2.048 177.816 175.900 -0.220 0.000 1.136 276 Y CA 1.479 59.470 58.100 -0.182 0.000 1.147 276 Y CB -0.777 37.435 38.460 -0.414 0.000 0.987 276 Y HN 0.098 nan 8.280 nan 0.000 0.509 277 A N 0.362 122.941 122.820 -0.402 0.000 2.019 277 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 277 A C 2.202 179.601 177.584 -0.307 0.000 1.164 277 A CA 1.838 53.613 52.037 -0.437 0.000 0.644 277 A CB -0.618 18.219 19.000 -0.271 0.000 0.805 277 A HN 0.512 nan 8.150 nan 0.000 0.449 278 M N -0.978 118.507 119.600 -0.191 0.000 2.115 278 M HA -0.034 4.446 4.480 -0.000 0.000 0.261 278 M C 2.004 178.241 176.300 -0.106 0.000 1.079 278 M CA 1.111 56.345 55.300 -0.110 0.000 1.143 278 M CB -1.236 31.341 32.600 -0.038 0.000 1.332 278 M HN 0.383 nan 8.290 nan 0.000 0.421 279 E N 0.272 120.422 120.200 -0.083 0.000 2.130 279 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 279 E C 1.824 178.362 176.600 -0.103 0.000 0.998 279 E CA 2.138 58.532 56.400 -0.011 0.000 0.806 279 E CB -0.234 29.552 29.700 0.144 0.000 0.738 279 E HN 0.615 nan 8.360 nan 0.000 0.459 280 T N -2.410 111.952 114.554 -0.321 0.000 3.044 280 T HA 0.127 4.477 4.350 -0.000 0.000 0.250 280 T C 0.615 175.180 174.700 -0.224 0.000 1.081 280 T CA -0.053 61.852 62.100 -0.324 0.000 1.040 280 T CB 0.133 68.642 68.868 -0.599 0.000 0.962 280 T HN 0.038 nan 8.240 nan 0.000 0.506 281 K N -0.002 120.276 120.400 -0.202 0.000 3.244 281 K HA -0.150 4.170 4.320 -0.000 0.000 0.270 281 K C -0.357 176.150 176.600 -0.155 0.000 1.016 281 K CA 0.089 56.291 56.287 -0.141 0.000 0.754 281 K CB -2.380 30.067 32.500 -0.087 0.000 1.326 281 K HN 0.564 nan 8.250 nan 0.000 0.465 282 C N 2.688 121.858 119.300 -0.216 0.000 2.416 282 C HA 0.123 4.583 4.460 -0.000 0.000 0.355 282 C C 1.387 176.294 174.990 -0.139 0.000 1.211 282 C CA -0.075 58.825 59.018 -0.197 0.000 1.699 282 C CB -0.336 27.235 27.740 -0.282 0.000 2.310 282 C HN 0.593 nan 8.230 nan 0.000 0.539 283 D N 2.648 122.990 120.400 -0.097 0.000 2.369 283 D HA 0.029 4.668 4.640 -0.000 0.000 0.211 283 D C 0.073 176.339 176.300 -0.056 0.000 1.077 283 D CA 0.161 54.120 54.000 -0.069 0.000 0.842 283 D CB -0.120 40.650 40.800 -0.051 0.000 0.947 283 D HN 0.573 nan 8.370 nan 0.000 0.509 284 D N 1.208 121.570 120.400 -0.064 0.000 2.373 284 D HA 0.079 4.719 4.640 -0.000 0.000 0.227 284 D C 1.603 177.870 176.300 -0.054 0.000 1.091 284 D CA -0.531 53.441 54.000 -0.048 0.000 0.840 284 D CB 2.207 42.981 40.800 -0.044 0.000 1.060 284 D HN -0.229 nan 8.370 nan 0.000 0.502 285 V N 4.659 124.549 119.914 -0.040 0.000 2.324 285 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 285 V C 2.552 178.625 176.094 -0.035 0.000 1.060 285 V CA 1.300 63.576 62.300 -0.040 0.000 1.042 285 V CB -0.592 31.217 31.823 -0.024 0.000 0.650 285 V HN 0.615 nan 8.190 nan 0.000 0.450 286 L N -1.020 120.187 121.223 -0.027 0.000 2.044 286 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 286 L C 2.492 179.345 176.870 -0.028 0.000 1.075 286 L CA 1.228 56.055 54.840 -0.021 0.000 0.747 286 L CB -0.506 41.543 42.059 -0.017 0.000 0.903 286 L HN 0.335 nan 8.230 nan 0.000 0.435 287 L N 0.034 121.234 121.223 -0.038 0.000 2.013 287 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 287 L C 2.383 179.221 176.870 -0.053 0.000 1.073 287 L CA 1.731 56.543 54.840 -0.047 0.000 0.753 287 L CB -0.610 41.415 42.059 -0.056 0.000 0.890 287 L HN 0.131 nan 8.230 nan 0.000 0.432 288 L N -0.995 120.189 121.223 -0.066 0.000 1.989 288 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 288 L C 2.415 179.266 176.870 -0.032 0.000 1.071 288 L CA 2.137 56.935 54.840 -0.070 0.000 0.749 288 L CB -0.907 41.078 42.059 -0.125 0.000 0.890 288 L HN 0.409 nan 8.230 nan 0.000 0.431 289 L N -0.235 120.982 121.223 -0.011 0.000 2.051 289 L HA -0.135 4.205 4.340 -0.000 0.000 0.214 289 L C 2.208 179.115 176.870 0.061 0.000 1.076 289 L CA 2.304 57.191 54.840 0.079 0.000 0.758 289 L CB -1.384 40.717 42.059 0.070 0.000 0.890 289 L HN 0.351 nan 8.230 nan 0.000 0.433 290 G N -0.910 107.884 108.800 -0.010 0.000 2.434 290 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.214 290 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.214 290 G C 1.515 176.330 174.900 -0.142 0.000 1.202 290 G CA 0.924 45.991 45.100 -0.055 0.000 0.788 290 G HN 0.430 nan 8.290 nan 0.000 0.539 291 M N -0.891 118.620 119.600 -0.148 0.000 2.149 291 M HA -0.050 4.429 4.480 -0.000 0.000 0.261 291 M C 2.391 178.309 176.300 -0.637 0.000 1.064 291 M CA 1.255 56.386 55.300 -0.283 0.000 1.102 291 M CB -0.343 32.222 32.600 -0.058 0.000 1.369 291 M HN 0.277 nan 8.290 nan 0.000 0.408 292 Y N 0.588 120.551 120.300 -0.562 0.000 2.373 292 Y HA -0.024 4.526 4.550 -0.000 0.000 0.293 292 Y C 1.849 177.437 175.900 -0.521 0.000 1.129 292 Y CA 1.110 58.750 58.100 -0.766 0.000 1.226 292 Y CB -0.036 38.051 38.460 -0.622 0.000 1.000 292 Y HN 0.098 nan 8.280 nan 0.000 0.549 293 L N -0.345 120.768 121.223 -0.183 0.000 2.465 293 L HA -0.134 4.206 4.340 -0.000 0.000 0.224 293 L C 1.862 178.522 176.870 -0.351 0.000 1.145 293 L CA 0.958 55.725 54.840 -0.122 0.000 0.834 293 L CB -0.231 41.812 42.059 -0.026 0.000 0.944 293 L HN 0.266 nan 8.230 nan 0.000 0.451 294 E N -0.320 119.601 120.200 -0.464 0.000 2.158 294 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 294 E C 1.692 178.124 176.600 -0.281 0.000 0.982 294 E CA 0.761 56.937 56.400 -0.372 0.000 0.823 294 E CB 0.026 29.484 29.700 -0.403 0.000 0.766 294 E HN 0.374 nan 8.360 nan 0.000 0.468 295 F N 1.788 121.498 119.950 -0.399 0.000 2.722 295 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 295 F C 2.361 178.107 175.800 -0.090 0.000 1.175 295 F CA 0.531 58.296 58.000 -0.392 0.000 1.462 295 F CB -0.860 37.896 39.000 -0.408 0.000 1.111 295 F HN 0.081 nan 8.300 nan 0.000 0.592 296 Q N -0.121 119.607 119.800 -0.119 0.000 2.170 296 Q HA -0.178 4.161 4.340 -0.000 0.000 0.203 296 Q C 0.105 176.148 176.000 0.071 0.000 0.976 296 Q CA 1.147 56.855 55.803 -0.160 0.000 0.858 296 Q CB -0.110 28.388 28.738 -0.399 0.000 0.907 296 Q HN 0.279 nan 8.270 nan 0.000 0.433 297 Y N 0.645 121.163 120.300 0.363 0.000 2.340 297 Y HA 0.222 4.771 4.550 -0.000 0.000 0.327 297 Y C 0.669 176.942 175.900 0.621 0.000 1.321 297 Y CA -1.240 57.108 58.100 0.413 0.000 1.433 297 Y CB 0.344 38.969 38.460 0.275 0.000 1.373 297 Y HN -0.083 nan 8.280 nan 0.000 0.538 298 S N 0.881 116.910 115.700 0.548 0.000 2.558 298 S HA -0.026 4.444 4.470 -0.000 0.000 0.291 298 S C 0.515 175.141 174.600 0.044 0.000 1.306 298 S CA -0.325 57.950 58.200 0.126 0.000 1.056 298 S CB -0.305 62.906 63.200 0.019 0.000 0.836 298 S HN 0.588 nan 8.310 nan 0.000 0.504 299 F N 1.896 121.482 119.950 -0.607 0.000 2.693 299 F HA 0.483 5.010 4.527 -0.000 0.000 0.303 299 F C 1.164 176.736 175.800 -0.380 0.000 1.097 299 F CA -0.301 57.256 58.000 -0.739 0.000 1.330 299 F CB 0.057 38.439 39.000 -1.029 0.000 1.067 299 F HN 0.549 nan 8.300 nan 0.000 0.565 300 E N 0.715 120.450 120.200 -0.775 0.000 2.134 300 E HA 0.060 4.409 4.350 -0.000 0.000 0.194 300 E C 2.023 178.455 176.600 -0.280 0.000 0.937 300 E CA 0.527 56.554 56.400 -0.621 0.000 0.874 300 E CB -0.102 29.187 29.700 -0.685 0.000 0.853 300 E HN 0.411 nan 8.360 nan 0.000 0.471 301 M N 1.227 120.709 119.600 -0.197 0.000 2.296 301 M HA -0.037 4.443 4.480 -0.000 0.000 0.265 301 M C 1.471 177.754 176.300 -0.028 0.000 1.064 301 M CA 0.189 55.433 55.300 -0.094 0.000 1.109 301 M CB -0.444 32.117 32.600 -0.065 0.000 1.396 301 M HN 0.127 nan 8.290 nan 0.000 0.430 302 C N 2.844 122.155 119.300 0.018 0.000 1.912 302 C HA -0.115 4.345 4.460 -0.000 0.000 0.414 302 C C 1.830 176.887 174.990 0.113 0.000 1.545 302 C CA -0.132 58.971 59.018 0.143 0.000 1.468 302 C CB -0.909 27.000 27.740 0.283 0.000 2.697 302 C HN 0.507 nan 8.230 nan 0.000 0.597 303 L N 5.422 126.719 121.223 0.123 0.000 2.044 303 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 303 L C 2.762 179.719 176.870 0.146 0.000 1.075 303 L CA 1.532 56.432 54.840 0.100 0.000 0.747 303 L CB -0.773 41.334 42.059 0.081 0.000 0.903 303 L HN 0.707 nan 8.230 nan 0.000 0.435 304 K N -0.083 120.459 120.400 0.237 0.000 2.113 304 K HA -0.189 4.130 4.320 -0.000 0.000 0.208 304 K C 2.234 179.019 176.600 0.307 0.000 1.047 304 K CA 1.670 58.154 56.287 0.328 0.000 0.928 304 K CB -0.483 32.339 32.500 0.536 0.000 0.716 304 K HN 0.398 nan 8.250 nan 0.000 0.446 305 C N 1.012 120.450 119.300 0.229 0.000 2.440 305 C HA -0.148 4.312 4.460 -0.000 0.000 0.282 305 C C 2.604 177.607 174.990 0.022 0.000 1.223 305 C CA 0.630 59.725 59.018 0.128 0.000 1.744 305 C CB -0.897 26.900 27.740 0.094 0.000 2.061 305 C HN 0.402 nan 8.230 nan 0.000 0.456 306 I N 0.969 121.543 120.570 0.007 0.000 2.087 306 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 306 I C 2.490 178.583 176.117 -0.040 0.000 1.054 306 I CA 1.609 62.887 61.300 -0.037 0.000 1.311 306 I CB -0.613 37.375 38.000 -0.020 0.000 1.024 306 I HN 0.295 nan 8.210 nan 0.000 0.402 307 K N 1.247 121.660 120.400 0.021 0.000 2.218 307 K HA -0.135 4.184 4.320 -0.000 0.000 0.205 307 K C 0.437 177.053 176.600 0.027 0.000 1.046 307 K CA 0.757 57.066 56.287 0.037 0.000 0.933 307 K CB -0.446 32.104 32.500 0.083 0.000 0.728 307 K HN 0.395 nan 8.250 nan 0.000 0.454 308 K N 0.927 121.332 120.400 0.010 0.000 3.451 308 K HA -0.219 4.101 4.320 -0.000 0.000 0.273 308 K C 0.425 177.181 176.600 0.260 0.000 0.944 308 K CA 1.016 57.266 56.287 -0.062 0.000 0.734 308 K CB -1.296 30.950 32.500 -0.423 0.000 1.437 308 K HN 0.555 nan 8.250 nan 0.000 0.454 309 E N -0.352 120.053 120.200 0.342 0.000 2.251 309 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 309 E C 0.209 176.972 176.600 0.272 0.000 0.964 309 E CA 0.076 56.629 56.400 0.256 0.000 0.868 309 E CB 0.222 30.032 29.700 0.183 0.000 0.828 309 E HN 0.176 nan 8.360 nan 0.000 0.481 310 Q N 0.739 120.739 119.800 0.333 0.000 2.339 310 Q HA 0.243 4.583 4.340 -0.000 0.000 0.268 310 Q C -2.141 173.839 176.000 -0.033 0.000 1.027 310 Q CA -2.459 53.459 55.803 0.190 0.000 0.759 310 Q CB 1.763 30.608 28.738 0.179 0.000 1.244 310 Q HN -0.066 nan 8.270 nan 0.000 0.464 311 P HA -0.189 nan 4.420 nan 0.000 0.214 311 P C 0.883 178.051 177.300 -0.219 0.000 1.163 311 P CA 1.557 64.438 63.100 -0.365 0.000 0.889 311 P CB 0.198 31.883 31.700 -0.024 0.000 0.790 312 S N -2.551 113.205 115.700 0.093 0.000 2.805 312 S HA -0.116 4.354 4.470 -0.000 0.000 0.230 312 S C 1.321 176.223 174.600 0.503 0.000 0.968 312 S CA 0.708 59.095 58.200 0.312 0.000 0.976 312 S CB -1.128 62.161 63.200 0.150 0.000 0.787 312 S HN 0.255 nan 8.310 nan 0.000 0.533 313 H N 1.096 120.283 119.070 0.196 0.000 2.162 313 H HA 0.151 4.707 4.556 -0.000 0.000 0.228 313 H C 1.572 177.091 175.328 0.317 0.000 0.941 313 H CA 0.688 56.954 56.048 0.363 0.000 1.213 313 H CB -0.872 29.042 29.762 0.253 0.000 1.318 313 H HN 0.348 nan 8.280 nan 0.000 0.496 314 Y N 0.945 121.275 120.300 0.051 0.000 2.242 314 Y HA 0.151 4.701 4.550 -0.000 0.000 0.291 314 Y C 1.931 177.797 175.900 -0.056 0.000 1.137 314 Y CA 0.919 58.960 58.100 -0.098 0.000 1.181 314 Y CB -0.687 37.745 38.460 -0.046 0.000 0.989 314 Y HN -0.003 nan 8.280 nan 0.000 0.527 315 K N -0.221 120.120 120.400 -0.098 0.000 2.362 315 K HA -0.165 4.155 4.320 -0.000 0.000 0.202 315 K C 0.249 176.544 176.600 -0.508 0.000 1.045 315 K CA 1.692 57.821 56.287 -0.262 0.000 0.936 315 K CB -0.316 31.856 32.500 -0.546 0.000 0.747 315 K HN 0.576 nan 8.250 nan 0.000 0.467 316 Y N -2.744 117.527 120.300 -0.048 0.000 2.610 316 Y HA 0.106 4.656 4.550 -0.000 0.000 0.254 316 Y C 1.709 177.288 175.900 -0.535 0.000 1.110 316 Y CA -0.524 57.495 58.100 -0.135 0.000 1.238 316 Y CB -0.300 38.246 38.460 0.143 0.000 1.322 316 Y HN 0.161 nan 8.280 nan 0.000 0.547 317 H N 1.211 119.915 119.070 -0.609 0.000 2.321 317 H HA -0.170 4.386 4.556 -0.000 0.000 0.300 317 H C 2.140 177.208 175.328 -0.434 0.000 1.087 317 H CA 1.729 57.294 56.048 -0.805 0.000 1.319 317 H CB 0.344 29.911 29.762 -0.324 0.000 1.379 317 H HN 0.464 nan 8.280 nan 0.000 0.501 318 E N 0.701 120.725 120.200 -0.294 0.000 2.085 318 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 318 E C 2.326 178.624 176.600 -0.505 0.000 0.994 318 E CA 1.532 57.624 56.400 -0.513 0.000 0.801 318 E CB -0.001 29.522 29.700 -0.294 0.000 0.743 318 E HN 0.442 nan 8.360 nan 0.000 0.453 319 K N -0.523 119.650 120.400 -0.378 0.000 2.031 319 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 319 K C 2.091 178.470 176.600 -0.368 0.000 1.049 319 K CA 1.446 57.502 56.287 -0.385 0.000 0.939 319 K CB -0.120 32.115 32.500 -0.442 0.000 0.717 319 K HN 0.250 nan 8.250 nan 0.000 0.438 320 H N -0.860 118.096 119.070 -0.190 0.000 2.502 320 H HA -0.098 4.458 4.556 -0.000 0.000 0.283 320 H C 1.717 176.961 175.328 -0.141 0.000 1.015 320 H CA 1.065 57.022 56.048 -0.152 0.000 1.298 320 H CB -0.313 29.308 29.762 -0.234 0.000 1.411 320 H HN 0.322 nan 8.280 nan 0.000 0.556 321 Y N 2.351 122.582 120.300 -0.116 0.000 2.003 321 Y HA -0.412 4.138 4.550 -0.000 0.000 0.261 321 Y C 2.683 178.574 175.900 -0.015 0.000 1.211 321 Y CA 2.160 60.251 58.100 -0.015 0.000 1.098 321 Y CB -0.759 37.599 38.460 -0.169 0.000 0.925 321 Y HN 0.151 nan 8.280 nan 0.000 0.498 322 A N 0.069 122.717 122.820 -0.286 0.000 1.892 322 A HA -0.333 3.987 4.320 -0.000 0.000 0.218 322 A C 2.191 179.657 177.584 -0.198 0.000 1.188 322 A CA 2.358 54.203 52.037 -0.321 0.000 0.631 322 A CB -1.266 17.679 19.000 -0.093 0.000 0.822 322 A HN 0.695 nan 8.150 nan 0.000 0.447 323 N N -0.170 118.497 118.700 -0.057 0.000 2.080 323 N HA -0.040 4.700 4.740 -0.000 0.000 0.189 323 N C 1.823 177.378 175.510 0.075 0.000 1.036 323 N CA 2.032 55.124 53.050 0.070 0.000 0.846 323 N CB -0.477 38.138 38.487 0.212 0.000 1.015 323 N HN 0.360 nan 8.380 nan 0.000 0.423 324 A N 0.673 123.460 122.820 -0.056 0.000 1.892 324 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 324 A C 2.368 179.947 177.584 -0.007 0.000 1.188 324 A CA 2.343 54.319 52.037 -0.102 0.000 0.631 324 A CB -1.491 17.294 19.000 -0.358 0.000 0.822 324 A HN 0.464 nan 8.150 nan 0.000 0.447 325 A N -0.147 122.574 122.820 -0.164 0.000 1.958 325 A HA -0.192 4.128 4.320 -0.000 0.000 0.221 325 A C 1.957 179.515 177.584 -0.044 0.000 1.178 325 A CA 2.035 53.974 52.037 -0.164 0.000 0.642 325 A CB -0.558 18.241 19.000 -0.334 0.000 0.816 325 A HN 0.515 nan 8.150 nan 0.000 0.453 326 I N -2.227 118.348 120.570 0.010 0.000 2.400 326 I HA -0.047 4.123 4.170 -0.000 0.000 0.248 326 I C 2.246 178.418 176.117 0.092 0.000 1.109 326 I CA 0.737 62.067 61.300 0.050 0.000 1.425 326 I CB -1.791 36.254 38.000 0.075 0.000 1.094 326 I HN 0.394 nan 8.210 nan 0.000 0.425 327 F N 2.816 122.769 119.950 0.005 0.000 2.236 327 F HA -0.208 4.319 4.527 -0.000 0.000 0.302 327 F C 2.350 178.136 175.800 -0.024 0.000 1.073 327 F CA 1.360 59.370 58.000 0.015 0.000 1.336 327 F CB -0.170 38.910 39.000 0.134 0.000 1.040 327 F HN 0.046 nan 8.300 nan 0.000 0.507 328 A N -0.827 121.961 122.820 -0.053 0.000 2.014 328 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 328 A C 1.694 179.175 177.584 -0.171 0.000 1.163 328 A CA 1.591 53.529 52.037 -0.166 0.000 0.652 328 A CB -0.516 18.437 19.000 -0.077 0.000 0.808 328 A HN 0.434 nan 8.150 nan 0.000 0.449 329 D N -0.572 119.760 120.400 -0.113 0.000 2.363 329 D HA 0.134 4.774 4.640 -0.000 0.000 0.214 329 D C 0.218 176.460 176.300 -0.096 0.000 1.093 329 D CA 0.182 54.132 54.000 -0.084 0.000 0.837 329 D CB 0.384 41.163 40.800 -0.034 0.000 0.948 329 D HN 0.270 nan 8.370 nan 0.000 0.507 330 S N 0.210 115.814 115.700 -0.160 0.000 2.601 330 S HA 0.173 4.643 4.470 -0.000 0.000 0.271 330 S C 1.053 175.553 174.600 -0.167 0.000 1.305 330 S CA -0.336 57.782 58.200 -0.136 0.000 1.022 330 S CB 1.255 64.368 63.200 -0.146 0.000 0.940 330 S HN -0.069 nan 8.310 nan 0.000 0.525 331 K N 2.120 122.463 120.400 -0.095 0.000 2.374 331 K HA 0.196 4.516 4.320 -0.000 0.000 0.196 331 K C -0.239 176.311 176.600 -0.083 0.000 1.023 331 K CA 0.111 56.347 56.287 -0.084 0.000 1.103 331 K CB 0.074 32.552 32.500 -0.037 0.000 0.848 331 K HN 0.431 nan 8.250 nan 0.000 0.528 332 N N 1.034 119.672 118.700 -0.103 0.000 2.541 332 N HA 0.084 4.824 4.740 -0.000 0.000 0.297 332 N C 0.263 175.659 175.510 -0.191 0.000 1.503 332 N CA -0.139 52.854 53.050 -0.095 0.000 0.919 332 N CB 0.807 39.292 38.487 -0.003 0.000 1.305 332 N HN 0.080 nan 8.380 nan 0.000 0.501 333 Q N 0.503 120.160 119.800 -0.238 0.000 2.050 333 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 333 Q C 1.661 177.614 176.000 -0.078 0.000 0.980 333 Q CA 1.249 56.893 55.803 -0.265 0.000 0.840 333 Q CB 0.045 28.492 28.738 -0.484 0.000 0.898 333 Q HN 0.375 nan 8.270 nan 0.000 0.424 334 K N 0.237 120.588 120.400 -0.083 0.000 2.057 334 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 334 K C 2.094 178.657 176.600 -0.062 0.000 1.049 334 K CA 1.729 57.988 56.287 -0.047 0.000 0.931 334 K CB 0.006 32.485 32.500 -0.036 0.000 0.714 334 K HN 0.161 nan 8.250 nan 0.000 0.440 335 T N 1.843 116.349 114.554 -0.080 0.000 2.607 335 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 335 T C 1.883 176.465 174.700 -0.197 0.000 1.049 335 T CA 1.874 63.935 62.100 -0.064 0.000 1.162 335 T CB -0.363 68.507 68.868 0.003 0.000 0.863 335 T HN 0.194 nan 8.240 nan 0.000 0.424 336 I N 0.935 121.176 120.570 -0.548 0.000 2.145 336 I HA -0.264 3.905 4.170 -0.000 0.000 0.244 336 I C 2.755 178.667 176.117 -0.343 0.000 1.075 336 I CA 1.107 61.898 61.300 -0.848 0.000 1.332 336 I CB -0.658 36.797 38.000 -0.909 0.000 1.033 336 I HN 0.362 nan 8.210 nan 0.000 0.410 337 C N -0.156 119.024 119.300 -0.199 0.000 2.422 337 C HA -0.137 4.323 4.460 -0.000 0.000 0.279 337 C C 2.838 177.769 174.990 -0.099 0.000 1.305 337 C CA 0.495 59.422 59.018 -0.151 0.000 1.757 337 C CB -0.963 26.732 27.740 -0.075 0.000 1.962 337 C HN 0.528 nan 8.230 nan 0.000 0.499 338 Q N 0.565 120.329 119.800 -0.059 0.000 2.050 338 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 338 Q C 2.231 178.237 176.000 0.011 0.000 0.980 338 Q CA 1.532 57.327 55.803 -0.014 0.000 0.840 338 Q CB -0.582 28.164 28.738 0.013 0.000 0.898 338 Q HN 0.736 nan 8.270 nan 0.000 0.424 339 Q N -0.548 119.286 119.800 0.056 0.000 2.096 339 Q HA -0.162 4.177 4.340 -0.000 0.000 0.204 339 Q C 1.893 177.918 176.000 0.042 0.000 0.982 339 Q CA 1.503 57.368 55.803 0.104 0.000 0.850 339 Q CB -0.049 28.848 28.738 0.266 0.000 0.901 339 Q HN 0.373 nan 8.270 nan 0.000 0.422 340 A N -0.139 122.676 122.820 -0.009 0.000 1.883 340 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 340 A C 2.192 179.738 177.584 -0.062 0.000 1.186 340 A CA 1.815 53.817 52.037 -0.058 0.000 0.624 340 A CB -0.885 18.029 19.000 -0.143 0.000 0.822 340 A HN 0.310 nan 8.150 nan 0.000 0.444 341 V N 0.683 120.558 119.914 -0.064 0.000 2.343 341 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 341 V C 2.164 178.237 176.094 -0.034 0.000 1.051 341 V CA 2.222 64.487 62.300 -0.059 0.000 1.036 341 V CB -0.972 30.821 31.823 -0.050 0.000 0.654 341 V HN 0.482 nan 8.190 nan 0.000 0.451 342 D N 0.180 120.572 120.400 -0.013 0.000 2.123 342 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 342 D C 2.299 178.596 176.300 -0.005 0.000 0.992 342 D CA 1.983 55.982 54.000 -0.001 0.000 0.833 342 D CB -0.393 40.417 40.800 0.017 0.000 0.954 342 D HN 0.415 nan 8.370 nan 0.000 0.455 343 T N 0.669 115.220 114.554 -0.005 0.000 2.746 343 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 343 T C 2.258 176.946 174.700 -0.021 0.000 1.039 343 T CA 0.889 62.985 62.100 -0.007 0.000 1.142 343 T CB -0.222 68.644 68.868 -0.004 0.000 0.866 343 T HN -0.015 nan 8.240 nan 0.000 0.444 344 V N 1.538 121.430 119.914 -0.036 0.000 2.261 344 V HA -0.134 3.985 4.120 -0.000 0.000 0.246 344 V C 2.511 178.585 176.094 -0.033 0.000 1.047 344 V CA 1.500 63.773 62.300 -0.045 0.000 1.015 344 V CB -0.825 30.956 31.823 -0.070 0.000 0.642 344 V HN 0.416 nan 8.190 nan 0.000 0.446 345 L N 0.156 121.361 121.223 -0.029 0.000 1.989 345 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 345 L C 2.820 179.681 176.870 -0.016 0.000 1.071 345 L CA 1.825 56.652 54.840 -0.021 0.000 0.749 345 L CB -0.880 41.170 42.059 -0.015 0.000 0.890 345 L HN 0.384 nan 8.230 nan 0.000 0.431 346 A N 0.241 123.054 122.820 -0.013 0.000 1.865 346 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 346 A C 2.276 179.853 177.584 -0.012 0.000 1.191 346 A CA 2.324 54.355 52.037 -0.010 0.000 0.623 346 A CB -0.550 18.446 19.000 -0.006 0.000 0.826 346 A HN 0.295 nan 8.150 nan 0.000 0.444 347 K N 0.230 120.621 120.400 -0.014 0.000 2.044 347 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 347 K C 1.907 178.498 176.600 -0.015 0.000 1.049 347 K CA 2.040 58.319 56.287 -0.014 0.000 0.927 347 K CB -0.222 32.268 32.500 -0.016 0.000 0.713 347 K HN 0.359 nan 8.250 nan 0.000 0.443 348 K N 0.420 120.809 120.400 -0.019 0.000 2.074 348 K HA -0.204 4.115 4.320 -0.000 0.000 0.209 348 K C 2.271 178.861 176.600 -0.016 0.000 1.048 348 K CA 1.627 57.904 56.287 -0.018 0.000 0.926 348 K CB -0.404 32.084 32.500 -0.021 0.000 0.713 348 K HN 0.149 nan 8.250 nan 0.000 0.444 349 R N 1.473 121.963 120.500 -0.016 0.000 2.088 349 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 349 R C 2.250 178.540 176.300 -0.016 0.000 1.136 349 R CA 1.813 57.903 56.100 -0.017 0.000 0.926 349 R CB -0.975 29.316 30.300 -0.015 0.000 0.837 349 R HN -0.020 nan 8.270 nan 0.000 0.429 350 V N 1.381 121.287 119.914 -0.014 0.000 2.278 350 V HA -0.309 3.810 4.120 -0.000 0.000 0.251 350 V C 1.866 177.952 176.094 -0.014 0.000 1.062 350 V CA 2.416 64.708 62.300 -0.013 0.000 1.038 350 V CB -0.779 31.037 31.823 -0.011 0.000 0.646 350 V HN 0.399 nan 8.190 nan 0.000 0.447 351 D N 0.567 120.959 120.400 -0.013 0.000 2.097 351 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 351 D C 2.387 178.680 176.300 -0.012 0.000 0.989 351 D CA 1.740 55.733 54.000 -0.012 0.000 0.827 351 D CB -0.418 40.375 40.800 -0.011 0.000 0.966 351 D HN 0.612 nan 8.370 nan 0.000 0.456 352 S N -0.562 115.131 115.700 -0.013 0.000 2.465 352 S HA -0.094 4.376 4.470 -0.000 0.000 0.241 352 S C 1.870 176.456 174.600 -0.025 0.000 1.000 352 S CA 0.621 58.812 58.200 -0.015 0.000 0.964 352 S CB -0.294 62.893 63.200 -0.022 0.000 0.763 352 S HN 0.230 nan 8.310 nan 0.000 0.512 353 L N 0.041 121.250 121.223 -0.024 0.000 2.379 353 L HA 0.139 4.478 4.340 -0.000 0.000 0.190 353 L C 3.008 179.863 176.870 -0.026 0.000 1.111 353 L CA 0.559 55.383 54.840 -0.027 0.000 0.820 353 L CB -0.576 41.468 42.059 -0.025 0.000 1.046 353 L HN 0.221 nan 8.230 nan 0.000 0.485 354 Q N 0.296 120.084 119.800 -0.021 0.000 2.016 354 Q HA -0.037 4.303 4.340 -0.000 0.000 0.200 354 Q C 0.678 176.665 176.000 -0.021 0.000 0.978 354 Q CA 0.822 56.613 55.803 -0.020 0.000 0.833 354 Q CB -0.141 28.588 28.738 -0.016 0.000 0.895 354 Q HN 0.301 nan 8.270 nan 0.000 0.427 355 L N 1.563 122.776 121.223 -0.018 0.000 2.492 355 L HA -0.006 4.334 4.340 -0.000 0.000 0.280 355 L C 0.817 177.675 176.870 -0.021 0.000 1.240 355 L CA -0.039 54.790 54.840 -0.017 0.000 0.831 355 L CB -0.202 41.849 42.059 -0.013 0.000 1.100 355 L HN 0.265 nan 8.230 nan 0.000 0.505 356 T N -1.753 112.787 114.554 -0.024 0.000 2.934 356 T HA 0.271 4.621 4.350 -0.000 0.000 0.283 356 T C 1.219 175.911 174.700 -0.013 0.000 1.005 356 T CA -0.843 61.238 62.100 -0.031 0.000 1.041 356 T CB 1.557 70.399 68.868 -0.044 0.000 1.042 356 T HN 0.476 nan 8.240 nan 0.000 0.505 357 R N 0.650 121.143 120.500 -0.011 0.000 2.113 357 R HA -0.164 4.176 4.340 -0.000 0.000 0.244 357 R C 2.204 178.542 176.300 0.064 0.000 1.142 357 R CA 2.277 58.415 56.100 0.063 0.000 0.953 357 R CB -0.673 29.627 30.300 0.000 0.000 0.860 357 R HN 0.950 nan 8.270 nan 0.000 0.438 358 E N 0.667 120.855 120.200 -0.021 0.000 2.047 358 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 358 E C 1.932 178.477 176.600 -0.092 0.000 0.987 358 E CA 0.956 57.315 56.400 -0.069 0.000 0.799 358 E CB 0.096 29.761 29.700 -0.059 0.000 0.752 358 E HN 0.380 nan 8.360 nan 0.000 0.449 359 Q N -0.280 119.486 119.800 -0.057 0.000 2.234 359 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 359 Q C 2.175 178.131 176.000 -0.074 0.000 0.980 359 Q CA 1.656 57.427 55.803 -0.052 0.000 0.869 359 Q CB -0.098 28.621 28.738 -0.031 0.000 0.912 359 Q HN 0.442 nan 8.270 nan 0.000 0.436 360 M N 0.062 119.617 119.600 -0.076 0.000 2.081 360 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 360 M C 2.242 178.385 176.300 -0.261 0.000 1.075 360 M CA 1.174 56.411 55.300 -0.105 0.000 1.133 360 M CB -0.414 32.182 32.600 -0.007 0.000 1.330 360 M HN 0.208 nan 8.290 nan 0.000 0.414 361 L N 0.222 121.193 121.223 -0.420 0.000 2.051 361 L HA -0.271 4.069 4.340 -0.000 0.000 0.214 361 L C 2.398 178.933 176.870 -0.558 0.000 1.076 361 L CA 1.634 56.058 54.840 -0.693 0.000 0.758 361 L CB -0.493 41.124 42.059 -0.737 0.000 0.890 361 L HN 0.416 nan 8.230 nan 0.000 0.433 362 T N -0.346 114.004 114.554 -0.339 0.000 2.652 362 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 362 T C 1.549 176.215 174.700 -0.056 0.000 1.039 362 T CA 1.824 63.824 62.100 -0.166 0.000 1.153 362 T CB -0.340 68.491 68.868 -0.062 0.000 0.863 362 T HN 0.356 nan 8.240 nan 0.000 0.428 363 N N 0.486 119.144 118.700 -0.070 0.000 2.149 363 N HA -0.086 4.654 4.740 -0.000 0.000 0.188 363 N C 1.872 177.375 175.510 -0.012 0.000 1.019 363 N CA 0.857 53.891 53.050 -0.027 0.000 0.857 363 N CB -0.230 38.234 38.487 -0.039 0.000 0.997 363 N HN 0.164 nan 8.380 nan 0.000 0.426 364 R N 0.240 120.703 120.500 -0.061 0.000 2.070 364 R HA 0.007 4.347 4.340 -0.000 0.000 0.232 364 R C 1.637 178.033 176.300 0.160 0.000 1.138 364 R CA 1.303 57.397 56.100 -0.010 0.000 0.936 364 R CB -1.050 29.176 30.300 -0.124 0.000 0.839 364 R HN 0.080 nan 8.270 nan 0.000 0.429 365 F N 1.591 121.495 119.950 -0.076 0.000 2.091 365 F HA -0.194 4.332 4.527 -0.000 0.000 0.299 365 F C 2.046 177.816 175.800 -0.050 0.000 1.103 365 F CA 1.322 59.296 58.000 -0.044 0.000 1.228 365 F CB -1.127 37.880 39.000 0.011 0.000 0.984 365 F HN 0.179 nan 8.300 nan 0.000 0.477 366 N N 0.163 118.968 118.700 0.175 0.000 2.348 366 N HA -0.178 4.562 4.740 -0.000 0.000 0.185 366 N C 1.499 177.033 175.510 0.039 0.000 1.019 366 N CA 1.257 54.356 53.050 0.082 0.000 0.880 366 N CB -0.318 38.209 38.487 0.068 0.000 0.965 366 N HN 0.372 nan 8.380 nan 0.000 0.437 367 D N 0.207 120.631 120.400 0.039 0.000 2.240 367 D HA 0.080 4.720 4.640 -0.000 0.000 0.206 367 D C 2.081 178.370 176.300 -0.020 0.000 0.963 367 D CA 0.036 54.044 54.000 0.014 0.000 0.863 367 D CB 0.391 41.200 40.800 0.014 0.000 0.973 367 D HN 0.196 nan 8.370 nan 0.000 0.501 368 L N 0.648 121.850 121.223 -0.034 0.000 2.191 368 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 368 L C 2.327 179.079 176.870 -0.198 0.000 1.103 368 L CA 0.618 55.394 54.840 -0.107 0.000 0.769 368 L CB -0.131 41.846 42.059 -0.136 0.000 0.908 368 L HN 0.037 nan 8.230 nan 0.000 0.438 369 L N -1.134 119.963 121.223 -0.209 0.000 2.341 369 L HA -0.083 4.257 4.340 -0.000 0.000 0.214 369 L C 1.497 178.294 176.870 -0.123 0.000 1.115 369 L CA 0.406 55.056 54.840 -0.316 0.000 0.820 369 L CB -0.336 41.535 42.059 -0.313 0.000 0.944 369 L HN 0.137 nan 8.230 nan 0.000 0.452 370 D N 0.046 120.420 120.400 -0.044 0.000 2.347 370 D HA -0.055 4.585 4.640 -0.000 0.000 0.215 370 D C 2.162 178.475 176.300 0.023 0.000 0.976 370 D CA 0.651 54.664 54.000 0.022 0.000 0.884 370 D CB 0.222 41.042 40.800 0.034 0.000 0.915 370 D HN 0.187 nan 8.370 nan 0.000 0.526 371 R N -0.946 119.539 120.500 -0.026 0.000 2.146 371 R HA 0.240 4.580 4.340 -0.000 0.000 0.206 371 R C 2.004 178.284 176.300 -0.033 0.000 1.049 371 R CA 0.290 56.371 56.100 -0.032 0.000 1.029 371 R CB 0.068 30.327 30.300 -0.068 0.000 0.949 371 R HN 0.172 nan 8.270 nan 0.000 0.471 372 M N 0.747 120.317 119.600 -0.051 0.000 2.156 372 M HA -0.095 4.385 4.480 -0.000 0.000 0.264 372 M C 0.929 177.478 176.300 0.414 0.000 1.067 372 M CA 1.355 56.721 55.300 0.111 0.000 1.131 372 M CB 0.016 32.409 32.600 -0.346 0.000 1.368 372 M HN -0.074 nan 8.290 nan 0.000 0.416 373 D N 0.248 120.854 120.400 0.343 0.000 2.392 373 D HA -0.045 4.595 4.640 -0.000 0.000 0.228 373 D C 1.396 177.858 176.300 0.270 0.000 1.003 373 D CA 0.888 55.155 54.000 0.446 0.000 0.917 373 D CB 0.270 41.282 40.800 0.353 0.000 0.890 373 D HN 0.321 nan 8.370 nan 0.000 0.532 374 I N -0.393 120.295 120.570 0.197 0.000 4.197 374 I HA 0.008 4.178 4.170 -0.000 0.000 0.307 374 I C 1.894 178.050 176.117 0.064 0.000 1.236 374 I CA 0.439 61.816 61.300 0.129 0.000 1.321 374 I CB -0.586 37.477 38.000 0.106 0.000 1.309 374 I HN -0.009 nan 8.210 nan 0.000 0.450 375 M N -1.519 118.058 119.600 -0.039 0.000 2.633 375 M HA 0.222 4.702 4.480 -0.000 0.000 0.226 375 M C -0.082 175.888 176.300 -0.549 0.000 1.137 375 M CA 1.279 56.406 55.300 -0.288 0.000 1.020 375 M CB -0.136 32.189 32.600 -0.459 0.000 1.675 375 M HN -0.040 nan 8.290 nan 0.000 0.500 376 F N 0.055 120.055 119.950 0.084 0.000 2.901 376 F HA 0.542 5.069 4.527 -0.000 0.000 0.329 376 F C 0.936 176.789 175.800 0.088 0.000 1.185 376 F CA -0.812 57.254 58.000 0.109 0.000 1.114 376 F CB 0.384 39.513 39.000 0.214 0.000 1.199 376 F HN 0.194 nan 8.300 nan 0.000 0.513 377 G N -0.778 108.135 108.800 0.189 0.000 2.795 377 G HA2 0.283 4.243 3.960 -0.000 0.000 0.267 377 G HA3 0.283 4.243 3.960 -0.000 0.000 0.267 377 G C 0.892 175.842 174.900 0.083 0.000 1.362 377 G CA 0.301 45.477 45.100 0.127 0.000 1.048 377 G HN -0.023 nan 8.290 nan 0.000 0.547 378 S N -1.212 114.522 115.700 0.057 0.000 2.387 378 S HA -0.182 4.288 4.470 -0.000 0.000 0.230 378 S C 2.277 176.898 174.600 0.036 0.000 1.035 378 S CA 2.743 60.965 58.200 0.037 0.000 1.014 378 S CB -0.580 62.631 63.200 0.018 0.000 0.836 378 S HN 0.756 nan 8.310 nan 0.000 0.466 379 T N -1.132 113.447 114.554 0.043 0.000 3.081 379 T HA 0.322 4.672 4.350 -0.000 0.000 0.255 379 T C 1.010 175.741 174.700 0.052 0.000 1.113 379 T CA 0.303 62.431 62.100 0.046 0.000 1.082 379 T CB -0.294 68.609 68.868 0.059 0.000 0.939 379 T HN 0.393 nan 8.240 nan 0.000 0.506 380 G N 1.562 110.389 108.800 0.044 0.000 2.398 380 G HA2 0.369 4.329 3.960 -0.000 0.000 0.246 380 G HA3 0.369 4.329 3.960 -0.000 0.000 0.246 380 G C 0.691 175.594 174.900 0.005 0.000 1.289 380 G CA -0.105 44.995 45.100 -0.000 0.000 0.869 380 G HN 0.405 nan 8.290 nan 0.000 0.543 381 S N 0.676 116.371 115.700 -0.008 0.000 2.557 381 S HA 0.518 4.988 4.470 -0.000 0.000 0.223 381 S C 0.965 175.593 174.600 0.047 0.000 0.969 381 S CA 0.217 58.436 58.200 0.031 0.000 0.927 381 S CB 0.474 63.701 63.200 0.044 0.000 0.806 381 S HN 0.972 nan 8.310 nan 0.000 0.489 382 A N 1.348 124.149 122.820 -0.032 0.000 2.304 382 A HA 0.559 4.879 4.320 -0.000 0.000 0.301 382 A C -0.405 177.287 177.584 0.180 0.000 1.132 382 A CA -0.540 51.529 52.037 0.052 0.000 0.819 382 A CB 0.516 19.342 19.000 -0.290 0.000 1.094 382 A HN 0.319 nan 8.150 nan 0.000 0.492 383 D N 2.365 123.015 120.400 0.416 0.000 2.427 383 D HA 0.201 4.841 4.640 -0.000 0.000 0.226 383 D C 0.952 177.666 176.300 0.689 0.000 1.076 383 D CA -0.400 53.871 54.000 0.452 0.000 0.849 383 D CB 1.008 42.009 40.800 0.335 0.000 1.052 383 D HN 0.372 nan 8.370 nan 0.000 0.515 384 I N 4.135 125.144 120.570 0.732 0.000 2.300 384 I HA -0.252 3.918 4.170 -0.000 0.000 0.252 384 I C 1.952 178.431 176.117 0.603 0.000 1.119 384 I CA 1.714 63.402 61.300 0.646 0.000 1.384 384 I CB -0.116 38.109 38.000 0.376 0.000 1.062 384 I HN 0.569 nan 8.210 nan 0.000 0.426 385 E N 0.116 120.666 120.200 0.584 0.000 2.153 385 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 385 E C 1.965 178.840 176.600 0.459 0.000 0.988 385 E CA 1.377 58.117 56.400 0.565 0.000 0.811 385 E CB -0.089 29.830 29.700 0.365 0.000 0.746 385 E HN 0.676 nan 8.360 nan 0.000 0.466 386 E N -0.243 120.248 120.200 0.485 0.000 2.015 386 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 386 E C 1.869 178.600 176.600 0.219 0.000 0.991 386 E CA 1.351 58.045 56.400 0.489 0.000 0.802 386 E CB -0.316 29.665 29.700 0.469 0.000 0.759 386 E HN 0.369 nan 8.360 nan 0.000 0.447 387 W N 0.808 122.218 121.300 0.184 0.000 2.318 387 W HA -0.193 4.467 4.660 -0.000 0.000 0.313 387 W C 2.431 178.971 176.519 0.035 0.000 1.221 387 W CA 0.770 58.177 57.345 0.103 0.000 1.266 387 W CB -0.488 29.103 29.460 0.218 0.000 1.150 387 W HN 0.088 nan 8.180 nan 0.000 0.496 388 M N 0.054 119.767 119.600 0.188 0.000 2.195 388 M HA -0.225 4.255 4.480 -0.000 0.000 0.260 388 M C 2.071 178.438 176.300 0.112 0.000 1.066 388 M CA 2.041 57.301 55.300 -0.067 0.000 1.089 388 M CB -1.611 30.671 32.600 -0.530 0.000 1.377 388 M HN 0.133 nan 8.290 nan 0.000 0.411 389 A N -0.303 122.610 122.820 0.155 0.000 1.858 389 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 389 A C 2.370 180.043 177.584 0.149 0.000 1.190 389 A CA 2.004 54.141 52.037 0.166 0.000 0.617 389 A CB -1.521 17.624 19.000 0.241 0.000 0.827 389 A HN 0.508 nan 8.150 nan 0.000 0.443 390 G N -0.384 108.449 108.800 0.054 0.000 2.469 390 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 390 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 390 G C 1.513 176.565 174.900 0.254 0.000 1.150 390 G CA 1.401 46.545 45.100 0.074 0.000 0.763 390 G HN 0.349 nan 8.290 nan 0.000 0.561 391 V N 1.503 121.570 119.914 0.256 0.000 2.324 391 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 391 V C 3.311 179.671 176.094 0.444 0.000 1.060 391 V CA 2.195 64.704 62.300 0.347 0.000 1.042 391 V CB -0.919 31.085 31.823 0.302 0.000 0.650 391 V HN 0.516 nan 8.190 nan 0.000 0.450 392 A N -1.307 121.723 122.820 0.351 0.000 1.898 392 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 392 A C 1.931 179.643 177.584 0.213 0.000 1.181 392 A CA 1.774 53.900 52.037 0.149 0.000 0.620 392 A CB -0.820 18.078 19.000 -0.170 0.000 0.819 392 A HN 0.707 nan 8.150 nan 0.000 0.442 393 W N 0.536 121.888 121.300 0.087 0.000 2.353 393 W HA -0.154 4.506 4.660 -0.000 0.000 0.319 393 W C 1.881 178.456 176.519 0.095 0.000 1.207 393 W CA 1.962 59.351 57.345 0.073 0.000 1.291 393 W CB -0.425 29.046 29.460 0.019 0.000 1.159 393 W HN 0.240 nan 8.180 nan 0.000 0.478 394 L N -0.526 120.904 121.223 0.345 0.000 2.079 394 L HA -0.305 4.035 4.340 -0.000 0.000 0.210 394 L C 2.729 179.608 176.870 0.015 0.000 1.081 394 L CA 1.677 56.617 54.840 0.166 0.000 0.752 394 L CB -1.055 41.176 42.059 0.287 0.000 0.896 394 L HN 0.178 nan 8.230 nan 0.000 0.433 395 H N -1.230 117.870 119.070 0.050 0.000 2.546 395 H HA -0.088 4.468 4.556 -0.000 0.000 0.277 395 H C 1.800 177.101 175.328 -0.045 0.000 1.004 395 H CA 1.024 57.085 56.048 0.021 0.000 1.231 395 H CB 0.311 30.164 29.762 0.152 0.000 1.382 395 H HN 0.396 nan 8.280 nan 0.000 0.580 396 C N 0.183 119.471 119.300 -0.020 0.000 2.791 396 C HA 0.057 4.517 4.460 -0.000 0.000 0.270 396 C C 2.457 177.311 174.990 -0.226 0.000 1.257 396 C CA -0.379 58.590 59.018 -0.081 0.000 1.699 396 C CB -0.715 26.974 27.740 -0.085 0.000 1.904 396 C HN 0.424 nan 8.230 nan 0.000 0.603 397 L N 0.027 121.045 121.223 -0.342 0.000 2.095 397 L HA 0.310 4.650 4.340 -0.000 0.000 0.204 397 L C 0.221 176.929 176.870 -0.270 0.000 1.080 397 L CA 2.146 56.762 54.840 -0.374 0.000 0.759 397 L CB -0.117 41.723 42.059 -0.364 0.000 0.914 397 L HN 0.097 nan 8.230 nan 0.000 0.439 398 L N -0.270 120.796 121.223 -0.262 0.000 2.431 398 L HA 0.524 4.864 4.340 -0.000 0.000 0.266 398 L C -2.364 174.351 176.870 -0.258 0.000 0.978 398 L CA -1.725 52.949 54.840 -0.277 0.000 0.822 398 L CB 1.492 43.369 42.059 -0.305 0.000 1.310 398 L HN -0.153 nan 8.230 nan 0.000 0.409 399 P HA 0.102 nan 4.420 nan 0.000 0.263 399 P C -0.772 176.426 177.300 -0.169 0.000 1.195 399 P CA 0.040 63.050 63.100 -0.151 0.000 0.762 399 P CB 0.186 31.820 31.700 -0.111 0.000 0.799 400 K N 1.410 121.704 120.400 -0.176 0.000 3.244 400 K HA -0.241 4.079 4.320 -0.000 0.000 0.270 400 K C 0.791 177.240 176.600 -0.253 0.000 1.016 400 K CA 0.067 56.261 56.287 -0.156 0.000 0.754 400 K CB -1.566 30.904 32.500 -0.049 0.000 1.326 400 K HN 0.348 nan 8.250 nan 0.000 0.465 401 M N 1.847 121.113 119.600 -0.556 0.000 2.202 401 M HA -0.188 4.292 4.480 -0.000 0.000 0.262 401 M C 1.726 177.908 176.300 -0.197 0.000 1.063 401 M CA 2.474 57.528 55.300 -0.409 0.000 1.097 401 M CB -0.135 32.127 32.600 -0.563 0.000 1.382 401 M HN 0.424 nan 8.290 nan 0.000 0.413 402 D N -1.504 118.759 120.400 -0.228 0.000 2.178 402 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 402 D C 1.580 177.934 176.300 0.089 0.000 0.980 402 D CA 1.736 55.718 54.000 -0.031 0.000 0.842 402 D CB -0.778 39.972 40.800 -0.082 0.000 0.948 402 D HN 0.417 nan 8.370 nan 0.000 0.472 403 S N -0.111 115.630 115.700 0.068 0.000 2.377 403 S HA -0.024 4.446 4.470 -0.000 0.000 0.223 403 S C 2.342 177.092 174.600 0.250 0.000 1.030 403 S CA 0.618 58.915 58.200 0.162 0.000 0.970 403 S CB -0.178 63.083 63.200 0.102 0.000 0.830 403 S HN 0.170 nan 8.310 nan 0.000 0.473 404 V N 1.959 121.985 119.914 0.187 0.000 2.255 404 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 404 V C 2.243 178.570 176.094 0.389 0.000 1.051 404 V CA 1.608 64.096 62.300 0.313 0.000 1.018 404 V CB -0.845 31.090 31.823 0.186 0.000 0.641 404 V HN 0.355 nan 8.190 nan 0.000 0.445 405 V N -1.277 118.794 119.914 0.263 0.000 3.078 405 V HA -0.217 3.902 4.120 -0.000 0.000 0.265 405 V C 1.935 178.228 176.094 0.332 0.000 1.122 405 V CA 1.829 64.289 62.300 0.267 0.000 1.141 405 V CB -0.911 31.041 31.823 0.215 0.000 0.735 405 V HN 0.664 nan 8.190 nan 0.000 0.498 406 Y N 1.226 121.637 120.300 0.185 0.000 2.239 406 Y HA -0.023 4.527 4.550 -0.000 0.000 0.293 406 Y C 2.302 178.274 175.900 0.121 0.000 1.126 406 Y CA 1.327 59.500 58.100 0.122 0.000 1.128 406 Y CB -0.224 38.284 38.460 0.079 0.000 1.066 406 Y HN 0.245 nan 8.280 nan 0.000 0.516 407 D N 0.103 120.616 120.400 0.187 0.000 2.271 407 D HA -0.226 4.414 4.640 -0.000 0.000 0.207 407 D C 1.904 178.284 176.300 0.133 0.000 0.983 407 D CA 1.376 55.462 54.000 0.143 0.000 0.878 407 D CB -0.552 40.471 40.800 0.371 0.000 0.920 407 D HN 0.430 nan 8.370 nan 0.000 0.479 408 F N 1.107 120.983 119.950 -0.123 0.000 2.128 408 F HA -0.030 4.497 4.527 -0.000 0.000 0.295 408 F C 2.099 177.644 175.800 -0.425 0.000 1.100 408 F CA 0.761 58.339 58.000 -0.704 0.000 1.260 408 F CB -0.374 38.094 39.000 -0.887 0.000 1.009 408 F HN -0.166 nan 8.300 nan 0.000 0.476 409 L N 0.457 121.435 121.223 -0.409 0.000 1.989 409 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 409 L C 1.885 178.492 176.870 -0.438 0.000 1.071 409 L CA 1.315 55.889 54.840 -0.443 0.000 0.749 409 L CB -0.654 41.281 42.059 -0.206 0.000 0.890 409 L HN -0.051 nan 8.230 nan 0.000 0.431 410 K N -0.683 119.432 120.400 -0.476 0.000 2.630 410 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 410 K C 1.155 177.523 176.600 -0.386 0.000 1.024 410 K CA 0.279 56.320 56.287 -0.410 0.000 1.157 410 K CB -0.391 31.750 32.500 -0.598 0.000 0.899 410 K HN 0.388 nan 8.250 nan 0.000 0.501 411 C N -0.771 118.317 119.300 -0.352 0.000 3.095 411 C HA 0.202 4.662 4.460 -0.000 0.000 0.472 411 C C 1.968 176.784 174.990 -0.290 0.000 1.348 411 C CA -0.250 58.618 59.018 -0.250 0.000 2.206 411 C CB 0.207 27.845 27.740 -0.170 0.000 3.088 411 C HN 0.285 nan 8.230 nan 0.000 0.599 412 M N 0.973 120.276 119.600 -0.494 0.000 2.349 412 M HA 0.059 4.539 4.480 -0.000 0.000 0.266 412 M C 1.942 178.038 176.300 -0.339 0.000 1.076 412 M CA 1.180 56.165 55.300 -0.525 0.000 1.126 412 M CB -0.911 31.299 32.600 -0.651 0.000 1.392 412 M HN 0.294 nan 8.290 nan 0.000 0.440 413 V N -1.124 118.721 119.914 -0.115 0.000 2.488 413 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 413 V C 2.047 178.158 176.094 0.030 0.000 1.046 413 V CA 1.269 63.580 62.300 0.019 0.000 1.053 413 V CB -0.797 31.070 31.823 0.073 0.000 0.679 413 V HN 0.245 nan 8.190 nan 0.000 0.458 414 Y N 0.037 120.246 120.300 -0.152 0.000 2.373 414 Y HA 0.045 4.595 4.550 -0.000 0.000 0.293 414 Y C 1.617 177.451 175.900 -0.111 0.000 1.129 414 Y CA 0.333 58.368 58.100 -0.108 0.000 1.226 414 Y CB -0.841 37.569 38.460 -0.083 0.000 1.000 414 Y HN 0.376 nan 8.280 nan 0.000 0.549 415 N N 0.672 119.368 118.700 -0.006 0.000 2.708 415 N HA -0.190 4.550 4.740 -0.000 0.000 0.251 415 N C -1.019 174.486 175.510 -0.008 0.000 1.017 415 N CA -0.424 52.583 53.050 -0.072 0.000 0.742 415 N CB -0.654 37.751 38.487 -0.138 0.000 0.943 415 N HN -0.008 nan 8.380 nan 0.000 0.539 416 I N 0.936 121.535 120.570 0.048 0.000 2.618 416 I HA 0.097 4.267 4.170 -0.000 0.000 0.284 416 I C -1.767 174.381 176.117 0.051 0.000 1.146 416 I CA -1.663 59.673 61.300 0.060 0.000 1.425 416 I CB -0.045 38.012 38.000 0.094 0.000 1.383 416 I HN 0.021 nan 8.210 nan 0.000 0.562 417 P HA 0.029 nan 4.420 nan 0.000 0.263 417 P C 0.045 177.373 177.300 0.047 0.000 1.195 417 P CA 0.209 63.332 63.100 0.038 0.000 0.762 417 P CB 0.284 31.996 31.700 0.021 0.000 0.799 418 K N 1.193 121.627 120.400 0.056 0.000 3.391 418 K HA -0.201 4.119 4.320 -0.000 0.000 0.307 418 K C -0.263 176.381 176.600 0.074 0.000 1.304 418 K CA 0.943 57.258 56.287 0.046 0.000 0.904 418 K CB -1.546 30.968 32.500 0.023 0.000 1.293 418 K HN 0.586 nan 8.250 nan 0.000 0.470 419 K N -0.069 120.396 120.400 0.108 0.000 3.413 419 K HA 0.219 4.538 4.320 -0.000 0.000 0.180 419 K C 0.243 176.946 176.600 0.172 0.000 1.038 419 K CA -0.281 56.091 56.287 0.141 0.000 0.864 419 K CB 0.716 33.281 32.500 0.109 0.000 0.739 419 K HN 0.010 nan 8.250 nan 0.000 0.477 420 R N -0.351 120.281 120.500 0.221 0.000 2.404 420 R HA 0.211 4.550 4.340 -0.000 0.000 0.237 420 R C -0.502 175.896 176.300 0.163 0.000 0.907 420 R CA 0.253 56.453 56.100 0.166 0.000 1.063 420 R CB 0.550 30.949 30.300 0.165 0.000 1.134 420 R HN 0.069 nan 8.270 nan 0.000 0.529 421 Y N -0.984 119.477 120.300 0.267 0.000 2.376 421 Y HA 0.313 4.863 4.550 -0.000 0.000 0.340 421 Y C -0.635 175.648 175.900 0.639 0.000 0.965 421 Y CA -1.332 57.012 58.100 0.406 0.000 1.078 421 Y CB 1.071 39.759 38.460 0.380 0.000 1.193 421 Y HN -0.116 nan 8.280 nan 0.000 0.452 422 W N 4.557 126.039 121.300 0.304 0.000 2.438 422 W HA 0.575 5.235 4.660 -0.000 0.000 0.324 422 W C -1.042 175.504 176.519 0.045 0.000 1.119 422 W CA -1.187 56.272 57.345 0.190 0.000 1.221 422 W CB 1.214 30.736 29.460 0.103 0.000 1.253 422 W HN 0.264 nan 8.180 nan 0.000 0.555 423 L N 4.298 125.620 121.223 0.164 0.000 2.313 423 L HA 0.554 4.894 4.340 -0.000 0.000 0.283 423 L C -1.407 175.634 176.870 0.286 0.000 1.013 423 L CA -0.426 54.358 54.840 -0.093 0.000 0.816 423 L CB 0.454 42.211 42.059 -0.505 0.000 1.236 423 L HN 0.098 nan 8.230 nan 0.000 0.419 424 F N 5.023 125.028 119.950 0.093 0.000 2.307 424 F HA 0.483 5.010 4.527 -0.000 0.000 0.369 424 F C 0.297 176.146 175.800 0.080 0.000 1.076 424 F CA -0.864 57.247 58.000 0.184 0.000 1.149 424 F CB 0.710 39.756 39.000 0.076 0.000 1.410 424 F HN 0.438 nan 8.300 nan 0.000 0.481 425 K N 1.135 121.724 120.400 0.314 0.000 2.118 425 K HA 0.831 5.151 4.320 -0.000 0.000 0.254 425 K C -0.054 176.671 176.600 0.207 0.000 0.961 425 K CA -0.572 55.821 56.287 0.177 0.000 0.876 425 K CB 1.928 34.488 32.500 0.101 0.000 1.077 425 K HN 0.780 nan 8.250 nan 0.000 0.440 426 G N 2.626 111.499 108.800 0.122 0.000 2.358 426 G HA2 0.152 4.112 3.960 -0.000 0.000 0.301 426 G HA3 0.152 4.112 3.960 -0.000 0.000 0.301 426 G C -3.240 171.688 174.900 0.047 0.000 1.539 426 G CA -1.034 44.130 45.100 0.107 0.000 0.893 426 G HN 0.339 nan 8.290 nan 0.000 0.636 427 P HA 0.263 nan 4.420 nan 0.000 0.271 427 P C 0.432 177.732 177.300 0.001 0.000 1.238 427 P CA -0.339 62.763 63.100 0.002 0.000 0.794 427 P CB 0.447 32.144 31.700 -0.004 0.000 0.959 428 I N 1.288 121.855 120.570 -0.006 0.000 2.752 428 I HA -0.087 4.083 4.170 -0.000 0.000 0.286 428 I C 0.862 176.973 176.117 -0.010 0.000 1.180 428 I CA 0.915 62.213 61.300 -0.004 0.000 1.404 428 I CB -0.639 37.359 38.000 -0.004 0.000 1.389 428 I HN 0.505 nan 8.210 nan 0.000 0.549 429 D N 4.269 124.661 120.400 -0.013 0.000 2.809 429 D HA -0.151 4.489 4.640 -0.000 0.000 0.234 429 D C 0.707 177.001 176.300 -0.010 0.000 1.111 429 D CA 0.765 54.755 54.000 -0.015 0.000 0.726 429 D CB -0.559 40.232 40.800 -0.015 0.000 1.089 429 D HN 0.652 nan 8.370 nan 0.000 0.436 430 S N -0.827 114.862 115.700 -0.017 0.000 2.548 430 S HA 0.352 4.822 4.470 -0.000 0.000 0.215 430 S C 1.691 176.306 174.600 0.025 0.000 0.976 430 S CA 0.673 58.883 58.200 0.016 0.000 0.908 430 S CB 0.873 64.106 63.200 0.056 0.000 0.781 430 S HN 0.850 nan 8.310 nan 0.000 0.519 431 G N 2.597 111.377 108.800 -0.033 0.000 2.132 431 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.228 431 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.228 431 G C 0.727 175.489 174.900 -0.231 0.000 1.000 431 G CA 0.559 45.659 45.100 -0.000 0.000 0.693 431 G HN 0.593 nan 8.290 nan 0.000 0.515 432 K N -1.359 118.725 120.400 -0.527 0.000 2.211 432 K HA 0.114 4.434 4.320 -0.000 0.000 0.201 432 K C 1.965 178.386 176.600 -0.299 0.000 1.052 432 K CA 1.305 57.027 56.287 -0.941 0.000 0.973 432 K CB -0.282 31.532 32.500 -1.144 0.000 0.766 432 K HN 0.128 nan 8.250 nan 0.000 0.466 433 T N 1.313 115.775 114.554 -0.153 0.000 2.915 433 T HA -0.081 4.269 4.350 -0.000 0.000 0.269 433 T C 1.683 176.377 174.700 -0.010 0.000 1.071 433 T CA 1.750 63.825 62.100 -0.041 0.000 1.132 433 T CB -0.232 68.620 68.868 -0.027 0.000 0.878 433 T HN 0.355 nan 8.240 nan 0.000 0.479 434 T N 2.084 116.628 114.554 -0.017 0.000 2.735 434 T HA 0.052 4.401 4.350 -0.000 0.000 0.256 434 T C 1.876 176.611 174.700 0.057 0.000 1.042 434 T CA 0.597 62.712 62.100 0.024 0.000 1.147 434 T CB -0.427 68.472 68.868 0.051 0.000 0.865 434 T HN 0.136 nan 8.240 nan 0.000 0.421 435 L N 1.754 123.014 121.223 0.062 0.000 2.043 435 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 435 L C 2.487 179.438 176.870 0.135 0.000 1.075 435 L CA 2.137 57.035 54.840 0.097 0.000 0.752 435 L CB -1.026 41.070 42.059 0.062 0.000 0.891 435 L HN 0.237 nan 8.230 nan 0.000 0.432 436 A N -0.770 122.162 122.820 0.188 0.000 1.930 436 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 436 A C 2.428 180.046 177.584 0.056 0.000 1.175 436 A CA 1.538 53.669 52.037 0.157 0.000 0.627 436 A CB -1.069 18.029 19.000 0.162 0.000 0.815 436 A HN 0.582 nan 8.150 nan 0.000 0.443 437 A N -0.316 122.536 122.820 0.052 0.000 2.015 437 A HA 0.228 4.548 4.320 -0.000 0.000 0.219 437 A C 2.380 179.992 177.584 0.046 0.000 1.163 437 A CA 1.885 53.944 52.037 0.037 0.000 0.646 437 A CB -0.699 18.317 19.000 0.027 0.000 0.806 437 A HN 0.881 nan 8.150 nan 0.000 0.448 438 A N -0.184 122.671 122.820 0.059 0.000 1.843 438 A HA 0.118 4.438 4.320 -0.000 0.000 0.213 438 A C 2.085 179.710 177.584 0.068 0.000 1.202 438 A CA 1.129 53.211 52.037 0.075 0.000 0.607 438 A CB -0.674 18.383 19.000 0.094 0.000 0.847 438 A HN 0.403 nan 8.150 nan 0.000 0.445 439 L N -0.582 120.657 121.223 0.027 0.000 2.043 439 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 439 L C 2.651 179.569 176.870 0.080 0.000 1.075 439 L CA 1.635 56.460 54.840 -0.025 0.000 0.752 439 L CB -0.536 41.295 42.059 -0.380 0.000 0.891 439 L HN 0.541 nan 8.230 nan 0.000 0.432 440 L N -0.074 121.179 121.223 0.051 0.000 2.017 440 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 440 L C 2.606 179.524 176.870 0.080 0.000 1.073 440 L CA 1.766 56.649 54.840 0.072 0.000 0.745 440 L CB -0.235 41.842 42.059 0.031 0.000 0.894 440 L HN 0.286 nan 8.230 nan 0.000 0.432 441 E N -0.507 119.735 120.200 0.069 0.000 2.208 441 E HA -0.249 4.100 4.350 -0.000 0.000 0.193 441 E C 2.153 178.802 176.600 0.082 0.000 0.988 441 E CA 0.966 57.405 56.400 0.065 0.000 0.828 441 E CB -0.092 29.646 29.700 0.063 0.000 0.763 441 E HN 0.480 nan 8.360 nan 0.000 0.478 442 L N 0.408 121.700 121.223 0.115 0.000 2.083 442 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 442 L C 1.916 178.905 176.870 0.198 0.000 1.083 442 L CA 1.774 56.715 54.840 0.167 0.000 0.752 442 L CB -0.360 41.825 42.059 0.209 0.000 0.899 442 L HN 0.333 nan 8.230 nan 0.000 0.433 443 C N -0.180 119.198 119.300 0.129 0.000 2.611 443 C HA 0.647 5.107 4.460 -0.000 0.000 0.282 443 C C 1.244 176.186 174.990 -0.079 0.000 1.321 443 C CA -0.147 58.840 59.018 -0.052 0.000 1.747 443 C CB -1.204 26.554 27.740 0.030 0.000 2.124 443 C HN 0.787 nan 8.230 nan 0.000 0.531 444 G N 0.358 109.177 108.800 0.030 0.000 3.110 444 G HA2 0.408 4.368 3.960 -0.000 0.000 0.506 444 G HA3 0.408 4.368 3.960 -0.000 0.000 0.506 444 G C -0.110 174.823 174.900 0.054 0.000 1.077 444 G CA -0.005 45.109 45.100 0.023 0.000 0.960 444 G HN 0.893 nan 8.290 nan 0.000 0.434 445 G N 1.218 110.043 108.800 0.041 0.000 3.100 445 G HA2 0.854 4.814 3.960 -0.000 0.000 0.174 445 G HA3 0.854 4.814 3.960 -0.000 0.000 0.174 445 G C -0.893 173.995 174.900 -0.021 0.000 1.136 445 G CA -0.195 44.914 45.100 0.015 0.000 0.881 445 G HN 0.634 nan 8.290 nan 0.000 0.616 446 K N -0.872 119.494 120.400 -0.057 0.000 2.522 446 K HA 0.755 5.075 4.320 -0.000 0.000 0.275 446 K C -1.302 175.242 176.600 -0.093 0.000 1.006 446 K CA -0.647 55.603 56.287 -0.061 0.000 0.890 446 K CB 2.175 34.639 32.500 -0.060 0.000 1.475 446 K HN 0.828 nan 8.250 nan 0.000 0.441 447 A N 2.180 124.958 122.820 -0.071 0.000 2.311 447 A HA 0.668 4.988 4.320 -0.000 0.000 0.306 447 A C -0.629 176.918 177.584 -0.062 0.000 1.189 447 A CA -0.680 51.307 52.037 -0.083 0.000 0.791 447 A CB 0.266 19.246 19.000 -0.034 0.000 1.172 447 A HN 0.504 nan 8.150 nan 0.000 0.481 448 L N 1.978 123.133 121.223 -0.113 0.000 2.352 448 L HA 0.530 4.870 4.340 -0.000 0.000 0.269 448 L C 0.299 177.244 176.870 0.125 0.000 1.034 448 L CA -0.911 53.937 54.840 0.013 0.000 0.806 448 L CB 1.387 43.468 42.059 0.037 0.000 1.244 448 L HN 0.724 nan 8.230 nan 0.000 0.447 449 N N 0.951 119.739 118.700 0.148 0.000 2.518 449 N HA 0.202 4.942 4.740 -0.000 0.000 0.254 449 N C 0.111 175.710 175.510 0.147 0.000 0.979 449 N CA -0.232 52.903 53.050 0.141 0.000 0.930 449 N CB 2.139 40.675 38.487 0.082 0.000 1.152 449 N HN 0.532 nan 8.380 nan 0.000 0.505 450 V N 0.997 121.011 119.914 0.166 0.000 3.633 450 V HA 0.216 4.336 4.120 -0.000 0.000 0.283 450 V C 1.103 177.201 176.094 0.007 0.000 1.305 450 V CA 0.126 62.471 62.300 0.075 0.000 1.153 450 V CB -0.307 31.517 31.823 0.002 0.000 0.950 450 V HN 0.444 nan 8.190 nan 0.000 0.432 451 N N 0.877 119.587 118.700 0.017 0.000 2.333 451 N HA 0.184 4.923 4.740 -0.000 0.000 0.178 451 N C 0.924 176.429 175.510 -0.008 0.000 1.018 451 N CA 0.383 53.425 53.050 -0.014 0.000 0.882 451 N CB 0.002 38.483 38.487 -0.010 0.000 0.984 451 N HN 0.443 nan 8.380 nan 0.000 0.434 452 L N 1.693 122.922 121.223 0.010 0.000 2.472 452 L HA 0.053 4.392 4.340 -0.000 0.000 0.273 452 L C -1.774 175.095 176.870 -0.002 0.000 1.254 452 L CA -1.128 53.716 54.840 0.007 0.000 0.823 452 L CB -0.315 41.756 42.059 0.020 0.000 1.096 452 L HN -0.093 nan 8.230 nan 0.000 0.521 453 P HA -0.056 nan 4.420 nan 0.000 0.267 453 P C 0.110 177.405 177.300 -0.008 0.000 1.200 453 P CA -0.140 62.954 63.100 -0.010 0.000 0.772 453 P CB 0.370 32.064 31.700 -0.010 0.000 0.855 454 L N -0.031 121.181 121.223 -0.019 0.000 2.552 454 L HA 0.100 4.440 4.340 -0.000 0.000 0.227 454 L C 1.031 177.896 176.870 -0.008 0.000 1.146 454 L CA 1.321 56.147 54.840 -0.023 0.000 0.858 454 L CB -1.255 40.778 42.059 -0.043 0.000 0.969 454 L HN 0.194 nan 8.230 nan 0.000 0.451 455 D N 1.763 122.160 120.400 -0.005 0.000 2.338 455 D HA -0.008 4.631 4.640 -0.000 0.000 0.239 455 D C 1.177 177.485 176.300 0.013 0.000 1.095 455 D CA 0.488 54.488 54.000 0.001 0.000 0.888 455 D CB 0.211 41.006 40.800 -0.007 0.000 0.899 455 D HN 0.662 nan 8.370 nan 0.000 0.525 456 R N -1.188 119.328 120.500 0.027 0.000 2.433 456 R HA 0.109 4.448 4.340 -0.000 0.000 0.322 456 R C 1.192 177.551 176.300 0.097 0.000 0.808 456 R CA -0.299 55.833 56.100 0.054 0.000 1.046 456 R CB -0.825 29.480 30.300 0.007 0.000 1.740 456 R HN -0.111 nan 8.270 nan 0.000 0.490 457 L N 1.438 122.699 121.223 0.064 0.000 2.275 457 L HA 0.128 4.468 4.340 -0.000 0.000 0.215 457 L C 1.192 178.110 176.870 0.079 0.000 1.119 457 L CA 1.804 56.676 54.840 0.054 0.000 0.790 457 L CB -0.421 41.633 42.059 -0.008 0.000 0.919 457 L HN 0.369 nan 8.230 nan 0.000 0.443 458 N N -1.985 116.777 118.700 0.102 0.000 2.459 458 N HA -0.122 4.618 4.740 -0.000 0.000 0.181 458 N C 1.159 176.709 175.510 0.067 0.000 1.046 458 N CA 0.571 53.672 53.050 0.085 0.000 0.904 458 N CB 0.009 38.544 38.487 0.081 0.000 0.964 458 N HN 0.289 nan 8.380 nan 0.000 0.444 459 F N 0.223 120.189 119.950 0.027 0.000 2.656 459 F HA 0.112 4.639 4.527 -0.000 0.000 0.291 459 F C 2.247 178.077 175.800 0.049 0.000 1.122 459 F CA 0.306 58.322 58.000 0.027 0.000 1.427 459 F CB 0.337 39.333 39.000 -0.007 0.000 1.125 459 F HN -0.087 nan 8.300 nan 0.000 0.583 460 E N 0.612 120.941 120.200 0.215 0.000 2.112 460 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 460 E C 2.041 178.745 176.600 0.174 0.000 0.979 460 E CA 1.128 57.628 56.400 0.168 0.000 0.814 460 E CB -0.297 29.490 29.700 0.146 0.000 0.762 460 E HN 0.363 nan 8.360 nan 0.000 0.460 461 L N -0.465 120.869 121.223 0.186 0.000 2.141 461 L HA 0.001 4.341 4.340 -0.000 0.000 0.209 461 L C 2.357 179.385 176.870 0.264 0.000 1.094 461 L CA 1.029 56.036 54.840 0.279 0.000 0.763 461 L CB -0.601 41.606 42.059 0.247 0.000 0.908 461 L HN 0.311 nan 8.230 nan 0.000 0.437 462 G N -0.473 108.402 108.800 0.124 0.000 2.479 462 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 462 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 462 G C 1.536 176.473 174.900 0.061 0.000 1.115 462 G CA 0.631 45.762 45.100 0.051 0.000 0.757 462 G HN 0.223 nan 8.290 nan 0.000 0.560 463 V N 1.033 120.997 119.914 0.082 0.000 2.688 463 V HA -0.091 4.029 4.120 -0.000 0.000 0.256 463 V C 2.874 178.979 176.094 0.017 0.000 1.084 463 V CA 1.562 63.892 62.300 0.051 0.000 1.103 463 V CB -0.450 31.407 31.823 0.056 0.000 0.688 463 V HN 0.452 nan 8.190 nan 0.000 0.480 464 A N -0.649 122.191 122.820 0.034 0.000 2.291 464 A HA 0.274 4.594 4.320 -0.000 0.000 0.220 464 A C 0.809 178.333 177.584 -0.100 0.000 1.262 464 A CA -0.068 51.916 52.037 -0.089 0.000 0.867 464 A CB -0.544 18.320 19.000 -0.228 0.000 0.888 464 A HN 0.490 nan 8.150 nan 0.000 0.487 465 I N 0.861 121.411 120.570 -0.034 0.000 2.496 465 I HA 0.057 4.226 4.170 -0.000 0.000 0.285 465 I C -0.092 175.995 176.117 -0.050 0.000 1.080 465 I CA -0.001 61.277 61.300 -0.036 0.000 1.404 465 I CB 0.425 38.414 38.000 -0.017 0.000 1.403 465 I HN 0.257 nan 8.210 nan 0.000 0.539 466 D N 3.468 123.832 120.400 -0.059 0.000 2.945 466 D HA -0.160 4.479 4.640 -0.000 0.000 0.225 466 D C -0.090 176.181 176.300 -0.048 0.000 1.158 466 D CA 0.902 54.873 54.000 -0.048 0.000 0.805 466 D CB -0.677 40.104 40.800 -0.031 0.000 1.098 466 D HN 0.456 nan 8.370 nan 0.000 0.426 467 Q N -0.957 118.792 119.800 -0.085 0.000 2.230 467 Q HA 0.337 4.677 4.340 -0.000 0.000 0.253 467 Q C 1.025 176.979 176.000 -0.077 0.000 0.919 467 Q CA -0.587 55.173 55.803 -0.071 0.000 0.908 467 Q CB 0.916 29.582 28.738 -0.120 0.000 1.245 467 Q HN 0.132 nan 8.270 nan 0.000 0.437 468 F N 2.372 122.238 119.950 -0.140 0.000 2.146 468 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 468 F C 0.266 175.951 175.800 -0.191 0.000 1.096 468 F CA 0.895 58.804 58.000 -0.152 0.000 1.275 468 F CB 0.437 39.358 39.000 -0.131 0.000 1.008 468 F HN 0.503 nan 8.300 nan 0.000 0.480 469 L N -2.461 118.683 121.223 -0.132 0.000 2.600 469 L HA 0.713 5.053 4.340 -0.000 0.000 0.257 469 L C -1.418 175.332 176.870 -0.201 0.000 1.048 469 L CA -1.470 53.224 54.840 -0.244 0.000 0.869 469 L CB 1.372 43.352 42.059 -0.132 0.000 1.482 469 L HN -0.332 nan 8.230 nan 0.000 0.408 470 V N 0.482 120.243 119.914 -0.255 0.000 2.876 470 V HA 0.876 4.996 4.120 -0.000 0.000 0.312 470 V C -1.356 174.593 176.094 -0.242 0.000 1.085 470 V CA -0.480 61.657 62.300 -0.273 0.000 0.945 470 V CB 2.462 34.048 31.823 -0.394 0.000 1.017 470 V HN 0.702 nan 8.190 nan 0.000 0.428 471 V N 6.486 126.239 119.914 -0.269 0.000 2.483 471 V HA 0.503 4.623 4.120 -0.000 0.000 0.297 471 V C -0.881 175.071 176.094 -0.237 0.000 1.027 471 V CA -0.445 61.753 62.300 -0.169 0.000 0.855 471 V CB 1.601 33.381 31.823 -0.071 0.000 0.995 471 V HN 0.731 nan 8.190 nan 0.000 0.424 472 F N 3.028 123.064 119.950 0.143 0.000 2.368 472 F HA 0.396 4.922 4.527 -0.000 0.000 0.362 472 F C 0.874 176.718 175.800 0.072 0.000 1.137 472 F CA -0.317 57.754 58.000 0.119 0.000 1.161 472 F CB 0.656 39.742 39.000 0.144 0.000 1.265 472 F HN 0.376 nan 8.300 nan 0.000 0.530 473 E N 3.228 123.522 120.200 0.157 0.000 2.223 473 E HA 0.031 4.381 4.350 -0.000 0.000 0.282 473 E C -0.327 176.332 176.600 0.098 0.000 1.046 473 E CA -0.025 56.437 56.400 0.103 0.000 0.857 473 E CB 0.599 30.334 29.700 0.059 0.000 1.055 473 E HN 0.486 nan 8.360 nan 0.000 0.409 474 D N 2.158 122.608 120.400 0.083 0.000 3.278 474 D HA -0.166 4.473 4.640 -0.000 0.000 0.233 474 D C -0.959 175.365 176.300 0.040 0.000 1.149 474 D CA 0.372 54.411 54.000 0.065 0.000 0.957 474 D CB -0.556 40.277 40.800 0.055 0.000 0.913 474 D HN 0.055 nan 8.370 nan 0.000 0.409 475 V N 3.394 123.322 119.914 0.023 0.000 2.583 475 V HA 0.144 4.264 4.120 -0.000 0.000 0.287 475 V C 1.099 177.056 176.094 -0.229 0.000 1.051 475 V CA -0.031 62.235 62.300 -0.056 0.000 1.010 475 V CB 1.628 33.428 31.823 -0.037 0.000 0.988 475 V HN 0.119 nan 8.190 nan 0.000 0.478 476 K N 3.716 123.920 120.400 -0.327 0.000 2.263 476 K HA 0.465 4.785 4.320 -0.000 0.000 0.272 476 K C 0.428 176.578 176.600 -0.749 0.000 1.033 476 K CA -0.157 55.719 56.287 -0.685 0.000 0.884 476 K CB 1.743 34.037 32.500 -0.343 0.000 1.107 476 K HN 0.883 nan 8.250 nan 0.000 0.460 477 G N 1.618 109.610 108.800 -1.347 0.000 2.509 477 G HA2 0.123 4.082 3.960 -0.000 0.000 0.269 477 G HA3 0.123 4.082 3.960 -0.000 0.000 0.269 477 G C 0.592 175.415 174.900 -0.129 0.000 1.416 477 G CA -0.119 44.691 45.100 -0.482 0.000 1.052 477 G HN 0.463 nan 8.290 nan 0.000 0.542 478 T N 0.045 114.652 114.554 0.088 0.000 3.523 478 T HA 0.289 4.639 4.350 -0.000 0.000 0.216 478 T C 1.534 176.348 174.700 0.190 0.000 0.922 478 T CA 0.505 62.671 62.100 0.109 0.000 1.558 478 T CB -0.872 68.028 68.868 0.053 0.000 1.424 478 T HN 0.732 nan 8.240 nan 0.000 0.452 479 G N 0.017 108.898 108.800 0.135 0.000 2.202 479 G HA2 0.381 4.341 3.960 -0.000 0.000 0.251 479 G HA3 0.381 4.341 3.960 -0.000 0.000 0.251 479 G C 0.733 175.683 174.900 0.083 0.000 1.219 479 G CA 0.271 45.426 45.100 0.092 0.000 0.943 479 G HN 0.841 nan 8.290 nan 0.000 0.465 480 G N 1.963 110.772 108.800 0.015 0.000 4.378 480 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.214 480 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.214 480 G C 1.003 175.854 174.900 -0.081 0.000 0.740 480 G CA 0.655 45.685 45.100 -0.115 0.000 0.826 480 G HN 0.600 nan 8.290 nan 0.000 0.549 481 E N 1.564 121.757 120.200 -0.013 0.000 2.171 481 E HA -0.139 4.211 4.350 -0.000 0.000 0.197 481 E C 1.968 178.555 176.600 -0.022 0.000 0.997 481 E CA 1.634 58.030 56.400 -0.006 0.000 0.810 481 E CB -0.690 29.017 29.700 0.011 0.000 0.738 481 E HN 0.289 nan 8.360 nan 0.000 0.467 482 S N 0.523 116.206 115.700 -0.028 0.000 2.423 482 S HA -0.015 4.454 4.470 -0.000 0.000 0.231 482 S C 1.578 176.154 174.600 -0.041 0.000 1.014 482 S CA 0.618 58.801 58.200 -0.028 0.000 0.965 482 S CB -0.087 63.098 63.200 -0.025 0.000 0.785 482 S HN 0.249 nan 8.310 nan 0.000 0.495 483 R N 0.741 121.202 120.500 -0.065 0.000 2.480 483 R HA 0.118 4.458 4.340 -0.000 0.000 0.277 483 R C -0.551 175.705 176.300 -0.074 0.000 1.008 483 R CA 0.134 56.187 56.100 -0.078 0.000 1.090 483 R CB 0.180 30.410 30.300 -0.116 0.000 1.234 483 R HN 0.103 nan 8.270 nan 0.000 0.549 484 D N -0.050 120.319 120.400 -0.051 0.000 3.077 484 D HA -0.196 4.444 4.640 -0.000 0.000 0.217 484 D C -0.576 175.704 176.300 -0.034 0.000 1.162 484 D CA 1.079 55.059 54.000 -0.033 0.000 0.943 484 D CB -1.172 39.613 40.800 -0.026 0.000 1.122 484 D HN 0.303 nan 8.370 nan 0.000 0.413 485 L N 0.632 121.811 121.223 -0.073 0.000 2.281 485 L HA 0.333 4.673 4.340 -0.000 0.000 0.285 485 L C -1.801 175.103 176.870 0.057 0.000 1.074 485 L CA -1.604 53.189 54.840 -0.077 0.000 0.817 485 L CB 0.619 42.446 42.059 -0.388 0.000 1.168 485 L HN -0.314 nan 8.230 nan 0.000 0.434 486 P HA 0.045 nan 4.420 nan 0.000 0.269 486 P C -0.717 176.713 177.300 0.217 0.000 1.209 486 P CA -0.037 63.144 63.100 0.135 0.000 0.776 486 P CB 0.672 32.434 31.700 0.103 0.000 0.876 487 S N 0.927 116.707 115.700 0.134 0.000 2.545 487 S HA 0.627 5.097 4.470 -0.000 0.000 0.275 487 S C 0.548 175.165 174.600 0.029 0.000 1.299 487 S CA -0.164 58.102 58.200 0.110 0.000 1.048 487 S CB 0.930 64.171 63.200 0.069 0.000 0.938 487 S HN 0.644 nan 8.310 nan 0.000 0.496 488 G N 0.634 109.407 108.800 -0.045 0.000 3.022 488 G HA2 0.477 4.437 3.960 -0.000 0.000 0.284 488 G HA3 0.477 4.437 3.960 -0.000 0.000 0.284 488 G C -0.593 174.251 174.900 -0.094 0.000 1.375 488 G CA -0.417 44.633 45.100 -0.084 0.000 0.902 488 G HN 0.480 nan 8.290 nan 0.000 0.538 489 Q N -0.410 119.335 119.800 -0.090 0.000 2.171 489 Q HA 0.190 4.530 4.340 -0.000 0.000 0.218 489 Q C 1.875 177.812 176.000 -0.105 0.000 0.822 489 Q CA 0.383 56.136 55.803 -0.085 0.000 0.987 489 Q CB 1.198 29.900 28.738 -0.061 0.000 1.144 489 Q HN 0.648 nan 8.270 nan 0.000 0.494 490 G N 1.735 110.457 108.800 -0.130 0.000 2.524 490 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 490 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 490 G C 1.410 176.219 174.900 -0.150 0.000 1.239 490 G CA 0.274 45.295 45.100 -0.132 0.000 0.798 490 G HN 0.247 nan 8.290 nan 0.000 0.557 491 I N 1.719 122.195 120.570 -0.158 0.000 2.145 491 I HA -0.226 3.944 4.170 -0.000 0.000 0.244 491 I C 2.477 178.524 176.117 -0.116 0.000 1.075 491 I CA 1.266 62.494 61.300 -0.119 0.000 1.332 491 I CB -1.038 36.906 38.000 -0.093 0.000 1.033 491 I HN 0.222 nan 8.210 nan 0.000 0.410 492 N N 1.184 119.818 118.700 -0.110 0.000 2.120 492 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 492 N C 1.452 176.881 175.510 -0.135 0.000 1.024 492 N CA 1.191 54.179 53.050 -0.103 0.000 0.852 492 N CB -0.178 38.260 38.487 -0.083 0.000 1.003 492 N HN 0.387 nan 8.380 nan 0.000 0.424 493 N N 1.011 119.621 118.700 -0.149 0.000 2.364 493 N HA -0.083 4.657 4.740 -0.000 0.000 0.183 493 N C 1.800 177.152 175.510 -0.263 0.000 1.022 493 N CA 0.347 53.286 53.050 -0.185 0.000 0.883 493 N CB -0.094 38.297 38.487 -0.161 0.000 0.965 493 N HN 0.368 nan 8.380 nan 0.000 0.438 494 L N 0.295 121.354 121.223 -0.273 0.000 2.095 494 L HA -0.101 4.239 4.340 -0.000 0.000 0.204 494 L C 1.834 178.526 176.870 -0.297 0.000 1.080 494 L CA 0.906 55.531 54.840 -0.358 0.000 0.759 494 L CB -0.328 41.533 42.059 -0.330 0.000 0.914 494 L HN -0.001 nan 8.230 nan 0.000 0.439 495 D N 0.039 120.314 120.400 -0.208 0.000 2.351 495 D HA -0.180 4.460 4.640 -0.000 0.000 0.216 495 D C 1.696 177.887 176.300 -0.182 0.000 0.968 495 D CA 0.861 54.757 54.000 -0.173 0.000 0.899 495 D CB 0.100 40.831 40.800 -0.115 0.000 0.907 495 D HN 0.174 nan 8.370 nan 0.000 0.514 496 N N -0.499 118.073 118.700 -0.213 0.000 2.422 496 N HA 0.035 4.775 4.740 -0.000 0.000 0.181 496 N C 0.429 175.766 175.510 -0.289 0.000 1.080 496 N CA 0.216 53.139 53.050 -0.212 0.000 0.893 496 N CB 0.450 38.817 38.487 -0.199 0.000 0.973 496 N HN 0.314 nan 8.380 nan 0.000 0.456 497 L N 1.001 121.995 121.223 -0.381 0.000 3.073 497 L HA 0.310 4.649 4.340 -0.000 0.000 0.242 497 L C 1.574 178.274 176.870 -0.283 0.000 1.317 497 L CA -0.201 54.316 54.840 -0.538 0.000 1.081 497 L CB 0.254 41.832 42.059 -0.801 0.000 1.456 497 L HN -0.129 nan 8.230 nan 0.000 0.525 498 R N 0.982 121.371 120.500 -0.185 0.000 2.088 498 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 498 R C 1.791 178.066 176.300 -0.042 0.000 1.136 498 R CA 2.071 58.092 56.100 -0.132 0.000 0.926 498 R CB -0.362 29.873 30.300 -0.107 0.000 0.837 498 R HN 0.530 nan 8.270 nan 0.000 0.429 499 D N -0.122 120.294 120.400 0.027 0.000 2.315 499 D HA -0.221 4.418 4.640 -0.000 0.000 0.211 499 D C 1.421 177.774 176.300 0.089 0.000 0.977 499 D CA 1.397 55.433 54.000 0.059 0.000 0.894 499 D CB -0.435 40.404 40.800 0.065 0.000 0.910 499 D HN 0.294 nan 8.370 nan 0.000 0.490 500 Y N 0.651 120.851 120.300 -0.167 0.000 2.176 500 Y HA 0.121 4.671 4.550 -0.000 0.000 0.291 500 Y C 2.583 178.464 175.900 -0.031 0.000 1.122 500 Y CA 0.517 58.492 58.100 -0.209 0.000 1.128 500 Y CB -0.517 37.607 38.460 -0.560 0.000 1.005 500 Y HN -0.055 nan 8.280 nan 0.000 0.509 501 L N -0.509 120.725 121.223 0.017 0.000 2.093 501 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 501 L C 1.806 178.708 176.870 0.054 0.000 1.085 501 L CA 1.247 56.022 54.840 -0.108 0.000 0.755 501 L CB -0.533 41.240 42.059 -0.477 0.000 0.904 501 L HN 0.222 nan 8.230 nan 0.000 0.435 502 D N 0.644 121.053 120.400 0.015 0.000 2.144 502 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 502 D C 1.653 177.996 176.300 0.072 0.000 0.984 502 D CA 1.446 55.464 54.000 0.030 0.000 0.834 502 D CB -0.118 40.681 40.800 -0.001 0.000 0.955 502 D HN 0.423 nan 8.370 nan 0.000 0.465 503 G N 0.871 109.723 108.800 0.088 0.000 2.258 503 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.274 503 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.274 503 G C 1.082 175.999 174.900 0.028 0.000 1.021 503 G CA 1.048 46.194 45.100 0.078 0.000 0.798 503 G HN 0.388 nan 8.290 nan 0.000 0.507 504 S N -1.669 114.041 115.700 0.015 0.000 2.371 504 S HA 0.330 4.800 4.470 -0.000 0.000 0.221 504 S C 1.353 175.947 174.600 -0.011 0.000 1.036 504 S CA 1.538 59.739 58.200 0.001 0.000 0.965 504 S CB -0.041 63.159 63.200 0.000 0.000 0.845 504 S HN 1.474 nan 8.310 nan 0.000 0.475 505 V N 0.176 120.079 119.914 -0.018 0.000 2.769 505 V HA 0.607 4.726 4.120 -0.000 0.000 0.312 505 V C -0.327 175.737 176.094 -0.049 0.000 1.058 505 V CA -1.401 60.882 62.300 -0.030 0.000 0.952 505 V CB 1.411 33.217 31.823 -0.027 0.000 1.019 505 V HN 0.115 nan 8.190 nan 0.000 0.445 506 K N 1.196 121.564 120.400 -0.054 0.000 2.234 506 K HA 0.557 4.876 4.320 -0.000 0.000 0.251 506 K C -0.748 175.781 176.600 -0.118 0.000 1.011 506 K CA -0.157 56.086 56.287 -0.073 0.000 0.889 506 K CB 1.022 33.487 32.500 -0.057 0.000 1.011 506 K HN 0.571 nan 8.250 nan 0.000 0.505 507 V N 1.110 120.926 119.914 -0.162 0.000 3.078 507 V HA 0.168 4.288 4.120 -0.000 0.000 0.311 507 V C -1.284 174.717 176.094 -0.154 0.000 1.138 507 V CA -1.163 60.984 62.300 -0.256 0.000 1.007 507 V CB 2.227 33.667 31.823 -0.639 0.000 1.045 507 V HN 0.784 nan 8.190 nan 0.000 0.432 508 N N 2.870 121.506 118.700 -0.107 0.000 2.546 508 N HA 0.590 5.329 4.740 -0.000 0.000 0.238 508 N C -1.138 174.357 175.510 -0.024 0.000 0.984 508 N CA -0.468 52.553 53.050 -0.049 0.000 0.935 508 N CB 0.953 39.425 38.487 -0.025 0.000 1.122 508 N HN 0.316 nan 8.380 nan 0.000 0.510 509 L N 1.765 122.974 121.223 -0.024 0.000 2.357 509 L HA 0.397 4.736 4.340 -0.000 0.000 0.273 509 L C 0.539 177.373 176.870 -0.061 0.000 1.080 509 L CA -0.667 54.172 54.840 -0.002 0.000 0.803 509 L CB 0.723 42.806 42.059 0.040 0.000 1.174 509 L HN 0.611 nan 8.230 nan 0.000 0.443 510 E N 2.036 122.154 120.200 -0.137 0.000 2.234 510 E HA 0.586 4.936 4.350 -0.000 0.000 0.266 510 E C -0.895 175.434 176.600 -0.452 0.000 0.877 510 E CA -0.921 55.317 56.400 -0.270 0.000 0.758 510 E CB 1.964 31.463 29.700 -0.335 0.000 1.170 510 E HN 0.441 nan 8.360 nan 0.000 0.415 511 K N 2.981 123.182 120.400 -0.331 0.000 3.152 511 K HA 0.122 4.442 4.320 -0.000 0.000 0.206 511 K C -0.982 175.592 176.600 -0.043 0.000 1.284 511 K CA -0.227 55.912 56.287 -0.246 0.000 0.813 511 K CB 0.200 32.643 32.500 -0.096 0.000 1.185 511 K HN 0.518 nan 8.250 nan 0.000 0.550 512 K N 0.856 121.275 120.400 0.032 0.000 2.668 512 K HA -0.008 4.312 4.320 -0.000 0.000 0.142 512 K C -0.158 176.606 176.600 0.272 0.000 1.271 512 K CA -0.042 56.326 56.287 0.136 0.000 1.123 512 K CB -0.082 32.459 32.500 0.068 0.000 1.100 512 K HN 0.610 nan 8.250 nan 0.000 0.438 513 H N -0.592 118.634 119.070 0.261 0.000 4.339 513 H HA -0.216 4.340 4.556 -0.000 0.000 0.128 513 H C -0.104 175.331 175.328 0.178 0.000 0.719 513 H CA 2.042 58.301 56.048 0.351 0.000 1.252 513 H CB -0.918 28.961 29.762 0.195 0.000 0.741 513 H HN 0.268 nan 8.280 nan 0.000 0.528 514 L N -0.928 120.419 121.223 0.207 0.000 2.293 514 L HA 0.572 4.911 4.340 -0.000 0.000 0.264 514 L C 0.567 177.440 176.870 0.006 0.000 1.029 514 L CA -0.925 53.973 54.840 0.097 0.000 0.897 514 L CB 0.420 42.520 42.059 0.069 0.000 1.497 514 L HN 0.018 nan 8.230 nan 0.000 0.495 515 N N -0.160 118.540 118.700 -0.001 0.000 2.558 515 N HA 0.217 4.957 4.740 -0.000 0.000 0.233 515 N C 0.492 175.988 175.510 -0.024 0.000 1.038 515 N CA -0.134 52.899 53.050 -0.028 0.000 0.934 515 N CB 0.667 39.144 38.487 -0.016 0.000 1.175 515 N HN 0.693 nan 8.380 nan 0.000 0.512 516 K N 2.312 122.689 120.400 -0.038 0.000 2.025 516 K HA 0.028 4.348 4.320 -0.000 0.000 0.207 516 K C 0.262 176.849 176.600 -0.022 0.000 1.049 516 K CA 1.146 57.418 56.287 -0.025 0.000 0.933 516 K CB 0.275 32.758 32.500 -0.029 0.000 0.714 516 K HN 0.492 nan 8.250 nan 0.000 0.438 517 R N -0.954 119.529 120.500 -0.028 0.000 2.739 517 R HA 0.124 4.464 4.340 -0.000 0.000 0.266 517 R C -1.742 174.540 176.300 -0.030 0.000 1.044 517 R CA -0.417 55.668 56.100 -0.026 0.000 0.885 517 R CB 1.759 32.045 30.300 -0.024 0.000 1.260 517 R HN -0.106 nan 8.270 nan 0.000 0.477 518 T N 3.038 117.572 114.554 -0.032 0.000 2.795 518 T HA 0.443 4.792 4.350 -0.000 0.000 0.282 518 T C -1.011 173.662 174.700 -0.044 0.000 0.980 518 T CA -0.412 61.663 62.100 -0.042 0.000 1.012 518 T CB 1.350 70.195 68.868 -0.039 0.000 0.936 518 T HN 0.552 nan 8.240 nan 0.000 0.457 519 Q N 1.495 121.263 119.800 -0.054 0.000 2.738 519 Q HA 0.612 4.951 4.340 -0.000 0.000 0.301 519 Q C -1.664 174.304 176.000 -0.053 0.000 0.901 519 Q CA -1.151 54.622 55.803 -0.050 0.000 0.756 519 Q CB 0.472 29.183 28.738 -0.045 0.000 1.463 519 Q HN 0.407 nan 8.270 nan 0.000 0.432 520 I N 1.213 121.756 120.570 -0.046 0.000 2.471 520 I HA 0.238 4.408 4.170 -0.000 0.000 0.286 520 I C -0.144 175.981 176.117 0.013 0.000 1.079 520 I CA -0.035 61.249 61.300 -0.027 0.000 1.398 520 I CB -0.297 37.680 38.000 -0.037 0.000 1.403 520 I HN 0.502 nan 8.210 nan 0.000 0.530 521 F N 8.410 128.285 119.950 -0.125 0.000 2.572 521 F HA 0.264 4.790 4.527 -0.000 0.000 0.370 521 F C -1.909 173.893 175.800 0.003 0.000 1.103 521 F CA -1.934 56.029 58.000 -0.061 0.000 1.286 521 F CB 0.073 39.058 39.000 -0.026 0.000 1.105 521 F HN 0.375 nan 8.300 nan 0.000 0.583 522 P HA 0.104 nan 4.420 nan 0.000 0.268 522 P C -2.462 174.659 177.300 -0.299 0.000 1.204 522 P CA -0.727 62.099 63.100 -0.457 0.000 0.768 522 P CB 0.227 31.598 31.700 -0.548 0.000 0.842 523 P HA 0.331 nan 4.420 nan 0.000 0.277 523 P C 0.033 176.856 177.300 -0.795 0.000 1.276 523 P CA 0.208 62.984 63.100 -0.540 0.000 0.788 523 P CB 0.893 32.331 31.700 -0.436 0.000 1.114 524 G N -1.084 106.949 108.800 -1.278 0.000 2.356 524 G HA2 0.400 4.360 3.960 -0.000 0.000 0.281 524 G HA3 0.400 4.360 3.960 -0.000 0.000 0.281 524 G C -1.685 173.046 174.900 -0.283 0.000 1.246 524 G CA -0.550 44.200 45.100 -0.584 0.000 0.889 524 G HN 0.380 nan 8.290 nan 0.000 0.486 525 I N 0.145 120.691 120.570 -0.039 0.000 2.750 525 I HA 0.741 4.911 4.170 -0.000 0.000 0.308 525 I C -0.210 176.020 176.117 0.188 0.000 1.016 525 I CA -1.279 59.994 61.300 -0.045 0.000 1.098 525 I CB 1.366 39.122 38.000 -0.406 0.000 1.279 525 I HN 0.271 nan 8.210 nan 0.000 0.454 526 V N 2.425 122.407 119.914 0.114 0.000 2.524 526 V HA 0.403 4.523 4.120 -0.000 0.000 0.297 526 V C -0.096 176.028 176.094 0.050 0.000 1.035 526 V CA -0.561 61.865 62.300 0.210 0.000 0.867 526 V CB 1.947 33.950 31.823 0.300 0.000 1.004 526 V HN 0.951 nan 8.190 nan 0.000 0.426 527 T N 3.494 118.105 114.554 0.095 0.000 2.824 527 T HA 0.934 5.284 4.350 -0.000 0.000 0.280 527 T C -0.597 174.155 174.700 0.086 0.000 0.995 527 T CA -0.642 61.518 62.100 0.100 0.000 1.009 527 T CB 1.747 70.670 68.868 0.091 0.000 0.955 527 T HN 0.866 nan 8.240 nan 0.000 0.452 528 M N 0.967 120.619 119.600 0.087 0.000 2.694 528 M HA 0.478 4.957 4.480 -0.000 0.000 0.276 528 M C -1.333 175.060 176.300 0.156 0.000 1.167 528 M CA -1.017 54.352 55.300 0.115 0.000 0.849 528 M CB 1.138 33.796 32.600 0.096 0.000 1.705 528 M HN 0.518 nan 8.290 nan 0.000 0.504 529 N N 0.110 118.962 118.700 0.253 0.000 2.322 529 N HA 0.154 4.894 4.740 -0.000 0.000 0.270 529 N C -0.824 174.764 175.510 0.130 0.000 1.286 529 N CA -0.721 52.425 53.050 0.160 0.000 0.948 529 N CB 0.400 38.950 38.487 0.106 0.000 1.164 529 N HN 0.654 nan 8.380 nan 0.000 0.551 530 E N 0.756 120.935 120.200 -0.036 0.000 2.053 530 E HA -0.003 4.346 4.350 -0.000 0.000 0.297 530 E C -0.871 175.654 176.600 -0.125 0.000 1.173 530 E CA 0.275 56.646 56.400 -0.048 0.000 1.219 530 E CB -0.183 29.477 29.700 -0.067 0.000 1.103 530 E HN 0.362 nan 8.360 nan 0.000 0.476 531 Y N -0.074 120.230 120.300 0.006 0.000 2.518 531 Y HA 0.179 4.729 4.550 -0.000 0.000 0.332 531 Y C 1.127 177.031 175.900 0.007 0.000 1.276 531 Y CA -0.798 57.306 58.100 0.006 0.000 1.418 531 Y CB 0.882 39.345 38.460 0.006 0.000 1.527 531 Y HN 0.017 nan 8.280 nan 0.000 0.549 532 S N 0.386 116.213 115.700 0.211 0.000 2.562 532 S HA 0.517 4.986 4.470 -0.000 0.000 0.275 532 S C -1.032 173.629 174.600 0.102 0.000 1.281 532 S CA -0.725 57.544 58.200 0.115 0.000 1.045 532 S CB 0.854 64.106 63.200 0.087 0.000 0.962 532 S HN 0.299 nan 8.310 nan 0.000 0.503 533 V N 4.486 124.450 119.914 0.084 0.000 2.443 533 V HA 0.340 4.460 4.120 -0.000 0.000 0.293 533 V C -2.406 173.734 176.094 0.077 0.000 1.021 533 V CA -1.941 60.416 62.300 0.094 0.000 0.848 533 V CB 1.205 33.100 31.823 0.120 0.000 0.998 533 V HN 0.658 nan 8.190 nan 0.000 0.424 534 P HA 0.136 nan 4.420 nan 0.000 0.268 534 P C 0.894 178.217 177.300 0.039 0.000 1.204 534 P CA -0.372 62.748 63.100 0.033 0.000 0.768 534 P CB 0.574 32.278 31.700 0.007 0.000 0.842 535 K N 1.278 121.695 120.400 0.028 0.000 2.160 535 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 535 K C 1.388 177.995 176.600 0.011 0.000 1.047 535 K CA 2.212 58.516 56.287 0.028 0.000 0.930 535 K CB -1.224 31.286 32.500 0.017 0.000 0.720 535 K HN 0.499 nan 8.250 nan 0.000 0.450 536 T N 0.012 114.560 114.554 -0.010 0.000 2.746 536 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 536 T C 1.879 176.535 174.700 -0.073 0.000 1.039 536 T CA 1.140 63.217 62.100 -0.039 0.000 1.142 536 T CB -0.333 68.506 68.868 -0.048 0.000 0.866 536 T HN 0.250 nan 8.240 nan 0.000 0.444 537 L N 0.870 122.056 121.223 -0.061 0.000 2.131 537 L HA 0.206 4.546 4.340 -0.000 0.000 0.206 537 L C 2.747 179.555 176.870 -0.103 0.000 1.087 537 L CA 1.651 56.416 54.840 -0.126 0.000 0.767 537 L CB -0.958 41.087 42.059 -0.023 0.000 0.917 537 L HN 0.263 nan 8.230 nan 0.000 0.441 538 Q N 0.016 119.883 119.800 0.112 0.000 2.061 538 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 538 Q C 2.119 178.208 176.000 0.150 0.000 0.984 538 Q CA 2.189 58.153 55.803 0.268 0.000 0.846 538 Q CB -0.401 28.438 28.738 0.169 0.000 0.902 538 Q HN 0.604 nan 8.270 nan 0.000 0.421 539 A N -0.366 122.471 122.820 0.028 0.000 2.125 539 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 539 A C 1.949 179.501 177.584 -0.055 0.000 1.156 539 A CA 1.302 53.342 52.037 0.004 0.000 0.671 539 A CB -0.346 18.648 19.000 -0.010 0.000 0.794 539 A HN 0.213 nan 8.150 nan 0.000 0.459 540 R N -1.202 119.175 120.500 -0.205 0.000 2.193 540 R HA 0.160 4.499 4.340 -0.000 0.000 0.213 540 R C -0.629 175.484 176.300 -0.311 0.000 1.055 540 R CA 0.285 56.188 56.100 -0.328 0.000 0.995 540 R CB -0.388 29.580 30.300 -0.552 0.000 0.893 540 R HN 0.478 nan 8.270 nan 0.000 0.459 541 F N -1.014 118.993 119.950 0.095 0.000 2.405 541 F HA 0.171 4.698 4.527 -0.000 0.000 0.355 541 F C 1.309 177.176 175.800 0.112 0.000 1.121 541 F CA -0.576 57.515 58.000 0.152 0.000 1.112 541 F CB 1.519 40.596 39.000 0.129 0.000 1.126 541 F HN -0.300 nan 8.300 nan 0.000 0.481 542 V N 3.166 123.262 119.914 0.302 0.000 2.788 542 V HA 0.063 4.183 4.120 -0.000 0.000 0.251 542 V C 0.407 176.525 176.094 0.041 0.000 1.068 542 V CA 1.330 63.730 62.300 0.167 0.000 1.090 542 V CB -0.271 31.670 31.823 0.197 0.000 0.710 542 V HN 0.706 nan 8.190 nan 0.000 0.467 543 K N 0.779 121.157 120.400 -0.036 0.000 2.553 543 K HA 0.372 4.692 4.320 -0.000 0.000 0.250 543 K C -1.129 175.374 176.600 -0.162 0.000 0.953 543 K CA -0.507 55.604 56.287 -0.293 0.000 0.800 543 K CB 1.790 33.729 32.500 -0.936 0.000 1.243 543 K HN 0.291 nan 8.250 nan 0.000 0.435 544 Q N 5.242 124.984 119.800 -0.096 0.000 2.333 544 Q HA 0.459 4.799 4.340 -0.000 0.000 0.267 544 Q C -1.316 174.672 176.000 -0.021 0.000 1.012 544 Q CA -0.725 55.071 55.803 -0.012 0.000 0.824 544 Q CB 1.317 30.051 28.738 -0.007 0.000 1.290 544 Q HN 0.603 nan 8.270 nan 0.000 0.449 545 I N 3.727 124.350 120.570 0.089 0.000 2.411 545 I HA 0.258 4.428 4.170 -0.000 0.000 0.284 545 I C -0.839 175.275 176.117 -0.004 0.000 1.012 545 I CA -0.793 60.484 61.300 -0.040 0.000 1.119 545 I CB 1.694 39.623 38.000 -0.119 0.000 1.261 545 I HN 0.475 nan 8.210 nan 0.000 0.448 546 D N 6.839 127.185 120.400 -0.090 0.000 2.295 546 D HA 0.268 4.908 4.640 -0.000 0.000 0.248 546 D C -0.592 175.635 176.300 -0.121 0.000 1.154 546 D CA 0.161 54.154 54.000 -0.013 0.000 0.857 546 D CB 1.206 41.989 40.800 -0.029 0.000 1.117 546 D HN 0.101 nan 8.370 nan 0.000 0.468 547 F N 1.734 121.639 119.950 -0.076 0.000 2.404 547 F HA 0.352 4.878 4.527 -0.000 0.000 0.339 547 F C 1.146 176.901 175.800 -0.076 0.000 1.105 547 F CA -0.556 57.385 58.000 -0.098 0.000 1.087 547 F CB 1.152 40.089 39.000 -0.106 0.000 1.143 547 F HN -0.094 nan 8.300 nan 0.000 0.491 548 R N 3.088 123.617 120.500 0.049 0.000 2.494 548 R HA 0.443 4.782 4.340 -0.000 0.000 0.305 548 R C -2.697 173.596 176.300 -0.012 0.000 0.959 548 R CA -1.963 54.140 56.100 0.004 0.000 0.864 548 R CB 1.423 31.701 30.300 -0.038 0.000 1.159 548 R HN 0.296 nan 8.270 nan 0.000 0.446 549 P HA 0.054 nan 4.420 nan 0.000 0.268 549 P C -1.077 176.157 177.300 -0.109 0.000 1.204 549 P CA -0.003 63.066 63.100 -0.051 0.000 0.768 549 P CB 0.637 32.313 31.700 -0.040 0.000 0.842 550 K N 2.283 122.568 120.400 -0.191 0.000 2.397 550 K HA 0.134 4.454 4.320 -0.000 0.000 0.253 550 K C 0.816 177.175 176.600 -0.401 0.000 0.932 550 K CA -0.659 55.420 56.287 -0.346 0.000 0.795 550 K CB 1.752 33.892 32.500 -0.599 0.000 1.159 550 K HN 0.435 nan 8.250 nan 0.000 0.424 551 D N 3.010 123.235 120.400 -0.291 0.000 2.120 551 D HA -0.299 4.341 4.640 -0.000 0.000 0.191 551 D C 1.688 177.863 176.300 -0.208 0.000 0.994 551 D CA 2.104 55.975 54.000 -0.215 0.000 0.838 551 D CB -0.751 40.080 40.800 0.052 0.000 0.976 551 D HN 0.740 nan 8.370 nan 0.000 0.447 552 Y N 0.772 121.098 120.300 0.043 0.000 2.193 552 Y HA -0.067 4.483 4.550 -0.000 0.000 0.285 552 Y C 2.680 178.646 175.900 0.109 0.000 1.166 552 Y CA 0.573 58.734 58.100 0.101 0.000 1.181 552 Y CB -1.003 37.476 38.460 0.032 0.000 0.976 552 Y HN -0.082 nan 8.280 nan 0.000 0.520 553 L N 0.547 121.554 121.223 -0.360 0.000 2.131 553 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 553 L C 2.786 179.811 176.870 0.259 0.000 1.092 553 L CA 1.945 56.775 54.840 -0.017 0.000 0.759 553 L CB -0.494 41.363 42.059 -0.335 0.000 0.903 553 L HN 0.296 nan 8.230 nan 0.000 0.435 554 K N -0.918 119.480 120.400 -0.003 0.000 2.067 554 K HA -0.127 4.193 4.320 -0.000 0.000 0.203 554 K C 2.212 178.816 176.600 0.007 0.000 1.048 554 K CA 0.703 56.972 56.287 -0.030 0.000 0.954 554 K CB 0.030 32.419 32.500 -0.186 0.000 0.737 554 K HN 0.275 nan 8.250 nan 0.000 0.444 555 H N 0.221 119.339 119.070 0.080 0.000 2.456 555 H HA -0.138 4.418 4.556 -0.000 0.000 0.296 555 H C 2.334 177.721 175.328 0.099 0.000 1.079 555 H CA 1.195 57.290 56.048 0.078 0.000 1.322 555 H CB -0.525 29.285 29.762 0.081 0.000 1.388 555 H HN 0.360 nan 8.280 nan 0.000 0.538 556 C N 0.400 119.860 119.300 0.267 0.000 2.489 556 C HA -0.071 4.389 4.460 -0.000 0.000 0.279 556 C C 2.697 177.777 174.990 0.149 0.000 1.266 556 C CA 0.219 59.382 59.018 0.241 0.000 1.707 556 C CB -1.233 26.724 27.740 0.360 0.000 2.059 556 C HN 0.333 nan 8.230 nan 0.000 0.481 557 L N 1.304 122.574 121.223 0.079 0.000 2.349 557 L HA -0.079 4.261 4.340 -0.000 0.000 0.220 557 L C 2.413 179.280 176.870 -0.005 0.000 1.130 557 L CA 1.686 56.480 54.840 -0.077 0.000 0.791 557 L CB -0.804 41.129 42.059 -0.211 0.000 0.918 557 L HN 0.491 nan 8.230 nan 0.000 0.444 558 E N -0.746 119.486 120.200 0.054 0.000 2.152 558 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 558 E C 1.393 178.029 176.600 0.060 0.000 0.983 558 E CA 0.699 57.134 56.400 0.059 0.000 0.818 558 E CB 0.048 29.809 29.700 0.102 0.000 0.758 558 E HN 0.453 nan 8.360 nan 0.000 0.467 559 R N -0.124 120.424 120.500 0.079 0.000 2.586 559 R HA 0.234 4.574 4.340 -0.000 0.000 0.336 559 R C 0.053 176.410 176.300 0.095 0.000 1.060 559 R CA 0.021 56.161 56.100 0.068 0.000 1.079 559 R CB 0.905 31.242 30.300 0.063 0.000 1.317 559 R HN -0.136 nan 8.270 nan 0.000 0.568 560 S N 0.353 116.137 115.700 0.141 0.000 2.825 560 S HA 0.106 4.576 4.470 -0.000 0.000 0.242 560 S C 0.473 175.262 174.600 0.314 0.000 0.980 560 S CA -0.443 57.957 58.200 0.332 0.000 1.107 560 S CB 0.709 64.072 63.200 0.271 0.000 1.172 560 S HN 0.258 nan 8.310 nan 0.000 0.483 561 E N 1.424 121.752 120.200 0.213 0.000 2.114 561 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 561 E C 1.511 178.201 176.600 0.150 0.000 1.008 561 E CA 1.897 58.366 56.400 0.115 0.000 0.810 561 E CB -0.473 29.269 29.700 0.069 0.000 0.739 561 E HN 0.873 nan 8.360 nan 0.000 0.456 562 F N 0.407 120.292 119.950 -0.108 0.000 2.236 562 F HA -0.160 4.367 4.527 -0.000 0.000 0.302 562 F C 1.805 177.486 175.800 -0.199 0.000 1.073 562 F CA 0.531 58.456 58.000 -0.126 0.000 1.336 562 F CB -0.456 38.486 39.000 -0.097 0.000 1.040 562 F HN -0.098 nan 8.300 nan 0.000 0.507 563 L N 0.500 121.235 121.223 -0.814 0.000 2.549 563 L HA -0.052 4.288 4.340 -0.000 0.000 0.229 563 L C 1.728 178.283 176.870 -0.526 0.000 1.158 563 L CA 0.542 54.863 54.840 -0.866 0.000 0.842 563 L CB -0.328 41.207 42.059 -0.873 0.000 0.952 563 L HN 0.416 nan 8.230 nan 0.000 0.452 564 L N -2.031 118.988 121.223 -0.340 0.000 2.694 564 L HA 0.079 4.419 4.340 -0.000 0.000 0.228 564 L C 1.927 178.702 176.870 -0.160 0.000 1.048 564 L CA 0.102 54.795 54.840 -0.245 0.000 0.887 564 L CB -0.021 41.916 42.059 -0.203 0.000 1.265 564 L HN 0.054 nan 8.230 nan 0.000 0.492 565 E N 1.276 121.410 120.200 -0.110 0.000 2.401 565 E HA -0.154 4.196 4.350 -0.000 0.000 0.199 565 E C 1.192 177.754 176.600 -0.064 0.000 1.023 565 E CA 0.844 57.209 56.400 -0.057 0.000 0.859 565 E CB 0.130 29.824 29.700 -0.010 0.000 0.780 565 E HN 0.418 nan 8.360 nan 0.000 0.523 566 K N -0.221 120.103 120.400 -0.126 0.000 2.412 566 K HA 0.224 4.544 4.320 -0.000 0.000 0.202 566 K C -0.227 176.268 176.600 -0.176 0.000 1.102 566 K CA -0.224 55.983 56.287 -0.133 0.000 1.027 566 K CB 0.852 33.243 32.500 -0.182 0.000 0.931 566 K HN -0.109 nan 8.250 nan 0.000 0.557 567 R N 0.845 121.214 120.500 -0.218 0.000 3.201 567 R HA -0.167 4.173 4.340 -0.000 0.000 0.254 567 R C 0.492 176.629 176.300 -0.271 0.000 0.978 567 R CA 0.137 56.119 56.100 -0.196 0.000 0.661 567 R CB -2.493 27.753 30.300 -0.089 0.000 1.170 567 R HN 0.269 nan 8.270 nan 0.000 0.430 568 I N 0.228 120.513 120.570 -0.476 0.000 2.364 568 I HA -0.174 3.995 4.170 -0.000 0.000 0.241 568 I C 2.188 178.123 176.117 -0.304 0.000 1.082 568 I CA 1.208 62.117 61.300 -0.652 0.000 1.401 568 I CB -0.147 37.213 38.000 -1.066 0.000 1.126 568 I HN 0.289 nan 8.210 nan 0.000 0.429 569 I N 0.713 121.094 120.570 -0.315 0.000 2.761 569 I HA -0.265 3.904 4.170 -0.000 0.000 0.266 569 I C 1.363 177.466 176.117 -0.023 0.000 1.239 569 I CA 1.368 62.579 61.300 -0.148 0.000 1.451 569 I CB -1.247 36.536 38.000 -0.362 0.000 1.096 569 I HN 0.426 nan 8.210 nan 0.000 0.465 570 Q N 0.473 120.240 119.800 -0.056 0.000 2.462 570 Q HA 0.513 4.852 4.340 -0.000 0.000 0.395 570 Q C -0.155 175.873 176.000 0.047 0.000 0.911 570 Q CA -0.289 55.519 55.803 0.009 0.000 1.112 570 Q CB 0.414 29.140 28.738 -0.021 0.000 1.350 570 Q HN 0.286 nan 8.270 nan 0.000 0.407 571 S N -0.791 114.971 115.700 0.104 0.000 2.538 571 S HA 0.586 5.056 4.470 -0.000 0.000 0.288 571 S C 0.872 175.577 174.600 0.174 0.000 1.108 571 S CA -0.043 58.262 58.200 0.175 0.000 0.971 571 S CB 1.454 64.867 63.200 0.355 0.000 1.041 571 S HN 0.495 nan 8.310 nan 0.000 0.483 572 G N 3.762 112.639 108.800 0.128 0.000 2.432 572 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.219 572 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.219 572 G C 1.297 176.239 174.900 0.069 0.000 1.135 572 G CA 0.766 45.924 45.100 0.097 0.000 0.767 572 G HN 0.710 nan 8.290 nan 0.000 0.550 573 I N 1.919 122.529 120.570 0.068 0.000 2.163 573 I HA -0.208 3.962 4.170 -0.000 0.000 0.243 573 I C 3.259 179.429 176.117 0.088 0.000 1.085 573 I CA 1.347 62.633 61.300 -0.022 0.000 1.347 573 I CB -1.429 36.473 38.000 -0.163 0.000 1.044 573 I HN 0.271 nan 8.210 nan 0.000 0.408 574 A N 1.300 124.298 122.820 0.296 0.000 1.865 574 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 574 A C 2.430 180.127 177.584 0.188 0.000 1.191 574 A CA 1.554 53.777 52.037 0.310 0.000 0.623 574 A CB -0.990 18.196 19.000 0.309 0.000 0.826 574 A HN 0.411 nan 8.150 nan 0.000 0.444 575 L N -1.234 120.085 121.223 0.160 0.000 2.083 575 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 575 L C 2.580 179.519 176.870 0.115 0.000 1.083 575 L CA 1.088 56.019 54.840 0.151 0.000 0.752 575 L CB -0.506 41.638 42.059 0.142 0.000 0.899 575 L HN 0.468 nan 8.230 nan 0.000 0.433 576 L N -0.053 121.177 121.223 0.013 0.000 1.994 576 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 576 L C 2.384 179.238 176.870 -0.027 0.000 1.071 576 L CA 1.740 56.510 54.840 -0.118 0.000 0.745 576 L CB -0.437 41.430 42.059 -0.319 0.000 0.892 576 L HN 0.075 nan 8.230 nan 0.000 0.431 577 L N -1.239 119.964 121.223 -0.034 0.000 2.043 577 L HA -0.313 4.027 4.340 -0.000 0.000 0.212 577 L C 2.665 179.613 176.870 0.130 0.000 1.075 577 L CA 1.987 56.820 54.840 -0.011 0.000 0.752 577 L CB -0.506 41.518 42.059 -0.058 0.000 0.891 577 L HN 0.448 nan 8.230 nan 0.000 0.432 578 M N -0.581 119.144 119.600 0.210 0.000 2.149 578 M HA -0.250 4.230 4.480 -0.000 0.000 0.261 578 M C 2.124 178.722 176.300 0.497 0.000 1.064 578 M CA 1.774 57.316 55.300 0.403 0.000 1.102 578 M CB 0.048 32.867 32.600 0.366 0.000 1.369 578 M HN 0.228 nan 8.290 nan 0.000 0.408 579 L N -0.145 121.291 121.223 0.355 0.000 2.049 579 L HA -0.136 4.204 4.340 -0.000 0.000 0.203 579 L C 2.002 179.133 176.870 0.435 0.000 1.074 579 L CA 0.407 55.492 54.840 0.410 0.000 0.749 579 L CB -0.580 41.725 42.059 0.409 0.000 0.907 579 L HN 0.271 nan 8.230 nan 0.000 0.439 580 I N -1.153 119.599 120.570 0.304 0.000 3.102 580 I HA -0.294 3.876 4.170 -0.000 0.000 0.278 580 I C 1.694 177.961 176.117 0.251 0.000 1.316 580 I CA 1.362 62.757 61.300 0.158 0.000 1.425 580 I CB -1.577 36.457 38.000 0.056 0.000 1.073 580 I HN 0.585 nan 8.210 nan 0.000 0.503 581 W N 0.263 121.579 121.300 0.026 0.000 3.227 581 W HA -0.066 4.594 4.660 -0.000 0.000 0.246 581 W C 2.033 178.470 176.519 -0.136 0.000 1.007 581 W CA 0.147 57.410 57.345 -0.136 0.000 1.925 581 W CB -0.135 29.157 29.460 -0.281 0.000 1.062 581 W HN -0.059 nan 8.180 nan 0.000 0.649 582 Y N 1.279 121.613 120.300 0.056 0.000 2.420 582 Y HA 0.107 4.657 4.550 -0.000 0.000 0.292 582 Y C 1.250 177.144 175.900 -0.010 0.000 1.119 582 Y CA 0.887 58.960 58.100 -0.045 0.000 1.229 582 Y CB -0.305 38.210 38.460 0.091 0.000 1.026 582 Y HN -0.489 nan 8.280 nan 0.000 0.554 583 R N 1.573 122.219 120.500 0.244 0.000 2.457 583 R HA 0.279 4.619 4.340 -0.000 0.000 0.284 583 R C -2.573 173.856 176.300 0.214 0.000 1.024 583 R CA -2.449 53.764 56.100 0.189 0.000 1.025 583 R CB -0.180 30.245 30.300 0.208 0.000 1.063 583 R HN 0.006 nan 8.270 nan 0.000 0.493 584 P HA 0.060 nan 4.420 nan 0.000 0.274 584 P C 0.739 178.196 177.300 0.262 0.000 1.237 584 P CA -0.311 62.867 63.100 0.131 0.000 0.793 584 P CB 0.857 32.595 31.700 0.063 0.000 0.977 585 V N 1.792 121.798 119.914 0.154 0.000 2.568 585 V HA -0.256 3.863 4.120 -0.000 0.000 0.253 585 V C 2.624 178.879 176.094 0.268 0.000 1.072 585 V CA 2.571 64.964 62.300 0.156 0.000 1.084 585 V CB -1.647 30.205 31.823 0.048 0.000 0.676 585 V HN 0.685 nan 8.190 nan 0.000 0.469 586 A N -0.168 122.770 122.820 0.198 0.000 1.902 586 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 586 A C 2.073 179.777 177.584 0.201 0.000 1.181 586 A CA 1.491 53.627 52.037 0.166 0.000 0.623 586 A CB -0.414 18.646 19.000 0.100 0.000 0.818 586 A HN 0.605 nan 8.150 nan 0.000 0.443 587 E N -1.337 118.983 120.200 0.199 0.000 2.510 587 E HA -0.044 4.306 4.350 -0.000 0.000 0.202 587 E C -0.771 175.830 176.600 0.002 0.000 1.072 587 E CA 0.114 56.563 56.400 0.081 0.000 0.883 587 E CB -0.152 29.468 29.700 -0.132 0.000 0.818 587 E HN 0.631 nan 8.360 nan 0.000 0.548 588 F N 0.392 120.430 119.950 0.147 0.000 2.470 588 F HA 0.413 4.940 4.527 -0.000 0.000 0.329 588 F C 0.551 176.416 175.800 0.108 0.000 1.072 588 F CA -1.383 56.710 58.000 0.154 0.000 0.989 588 F CB 0.790 39.887 39.000 0.162 0.000 1.193 588 F HN -0.247 nan 8.300 nan 0.000 0.481 589 A N 1.963 124.938 122.820 0.258 0.000 2.566 589 A HA -0.003 4.316 4.320 -0.000 0.000 0.245 589 A C 1.053 178.729 177.584 0.153 0.000 1.056 589 A CA -0.161 51.967 52.037 0.152 0.000 0.757 589 A CB -0.160 18.901 19.000 0.101 0.000 0.979 589 A HN 0.924 nan 8.150 nan 0.000 0.508 590 Q N 1.896 121.764 119.800 0.113 0.000 2.585 590 Q HA -0.171 4.169 4.340 -0.000 0.000 0.219 590 Q C 1.721 177.769 176.000 0.079 0.000 0.984 590 Q CA 1.419 57.279 55.803 0.094 0.000 0.915 590 Q CB -0.244 28.536 28.738 0.070 0.000 0.967 590 Q HN 1.021 nan 8.270 nan 0.000 0.530 591 S N -0.984 114.765 115.700 0.082 0.000 2.497 591 S HA 0.083 4.553 4.470 -0.000 0.000 0.218 591 S C 1.565 176.211 174.600 0.078 0.000 1.023 591 S CA -0.323 57.917 58.200 0.067 0.000 0.913 591 S CB 0.316 63.547 63.200 0.053 0.000 0.800 591 S HN 0.229 nan 8.310 nan 0.000 0.505 592 I N 1.734 122.370 120.570 0.109 0.000 3.860 592 I HA 0.214 4.383 4.170 -0.000 0.000 0.319 592 I C 1.844 178.018 176.117 0.094 0.000 1.279 592 I CA 0.338 61.710 61.300 0.120 0.000 1.220 592 I CB -0.493 37.621 38.000 0.190 0.000 1.027 592 I HN 0.374 nan 8.210 nan 0.000 0.428 593 Q N 0.398 120.253 119.800 0.092 0.000 2.124 593 Q HA -0.166 4.173 4.340 -0.000 0.000 0.202 593 Q C 2.070 178.081 176.000 0.018 0.000 0.977 593 Q CA 2.001 57.832 55.803 0.046 0.000 0.850 593 Q CB -0.114 28.669 28.738 0.075 0.000 0.901 593 Q HN 0.553 nan 8.270 nan 0.000 0.429 594 S N 0.078 115.801 115.700 0.037 0.000 2.528 594 S HA -0.123 4.347 4.470 -0.000 0.000 0.244 594 S C 1.588 176.212 174.600 0.039 0.000 0.982 594 S CA 0.810 59.030 58.200 0.033 0.000 0.953 594 S CB -0.002 63.221 63.200 0.038 0.000 0.754 594 S HN 0.268 nan 8.310 nan 0.000 0.529 595 R N -0.699 119.828 120.500 0.046 0.000 2.225 595 R HA 0.371 4.711 4.340 -0.000 0.000 0.194 595 R C 1.617 177.969 176.300 0.086 0.000 0.949 595 R CA 0.203 56.359 56.100 0.093 0.000 1.088 595 R CB -0.189 30.175 30.300 0.106 0.000 1.106 595 R HN 0.338 nan 8.270 nan 0.000 0.566 596 I N 0.962 121.508 120.570 -0.041 0.000 2.315 596 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 596 I C 2.090 178.169 176.117 -0.064 0.000 1.125 596 I CA 1.289 62.489 61.300 -0.166 0.000 1.392 596 I CB -0.216 37.473 38.000 -0.518 0.000 1.065 596 I HN -0.070 nan 8.210 nan 0.000 0.424 597 V N -0.143 119.751 119.914 -0.032 0.000 2.323 597 V HA -0.243 3.877 4.120 -0.000 0.000 0.244 597 V C 2.425 178.517 176.094 -0.002 0.000 1.041 597 V CA 1.817 64.106 62.300 -0.017 0.000 1.025 597 V CB -0.714 31.100 31.823 -0.014 0.000 0.656 597 V HN 0.492 nan 8.190 nan 0.000 0.451 598 E N -1.016 119.189 120.200 0.010 0.000 2.160 598 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 598 E C 1.627 178.143 176.600 -0.141 0.000 0.991 598 E CA 1.639 58.008 56.400 -0.051 0.000 0.810 598 E CB -0.090 29.600 29.700 -0.017 0.000 0.742 598 E HN 0.753 nan 8.360 nan 0.000 0.466 599 W N 0.201 121.461 121.300 -0.067 0.000 3.330 599 W HA 0.246 4.906 4.660 -0.000 0.000 0.348 599 W C 1.741 178.230 176.519 -0.049 0.000 1.205 599 W CA -0.290 57.010 57.345 -0.076 0.000 1.841 599 W CB 0.685 30.079 29.460 -0.110 0.000 1.084 599 W HN -0.077 nan 8.180 nan 0.000 0.665 600 K N -0.575 119.878 120.400 0.089 0.000 2.391 600 K HA 0.073 4.393 4.320 -0.000 0.000 0.197 600 K C 1.313 177.953 176.600 0.067 0.000 1.087 600 K CA 0.460 56.802 56.287 0.091 0.000 1.012 600 K CB 0.682 33.195 32.500 0.022 0.000 0.925 600 K HN 0.108 nan 8.250 nan 0.000 0.547 601 E N 0.344 120.546 120.200 0.004 0.000 2.079 601 E HA -0.008 4.342 4.350 -0.000 0.000 0.191 601 E C 1.847 178.427 176.600 -0.033 0.000 0.961 601 E CA 0.191 56.582 56.400 -0.015 0.000 0.823 601 E CB 0.133 29.804 29.700 -0.048 0.000 0.789 601 E HN -0.027 nan 8.360 nan 0.000 0.459 602 R N 1.237 121.658 120.500 -0.131 0.000 2.193 602 R HA -0.094 4.245 4.340 -0.000 0.000 0.229 602 R C 1.809 178.052 176.300 -0.095 0.000 1.110 602 R CA 0.685 56.666 56.100 -0.198 0.000 0.988 602 R CB -0.184 29.840 30.300 -0.460 0.000 0.871 602 R HN 0.167 nan 8.270 nan 0.000 0.458 603 L N 0.729 121.952 121.223 0.000 0.000 2.591 603 L HA 0.047 4.387 4.340 -0.000 0.000 0.228 603 L C 1.396 178.439 176.870 0.288 0.000 1.133 603 L CA 1.156 56.063 54.840 0.111 0.000 0.880 603 L CB 0.062 42.193 42.059 0.120 0.000 1.033 603 L HN 0.062 nan 8.230 nan 0.000 0.450 604 D N -1.047 119.503 120.400 0.250 0.000 2.455 604 D HA -0.095 4.545 4.640 -0.000 0.000 0.228 604 D C 1.617 178.010 176.300 0.154 0.000 1.070 604 D CA 0.117 54.287 54.000 0.282 0.000 0.881 604 D CB 0.470 41.376 40.800 0.176 0.000 1.087 604 D HN 0.243 nan 8.370 nan 0.000 0.498 605 K N 0.758 121.201 120.400 0.070 0.000 2.525 605 K HA 0.017 4.337 4.320 -0.000 0.000 0.192 605 K C 0.768 177.342 176.600 -0.044 0.000 1.029 605 K CA 0.541 56.829 56.287 0.002 0.000 1.029 605 K CB 0.312 32.791 32.500 -0.035 0.000 0.814 605 K HN 0.086 nan 8.250 nan 0.000 0.503 606 E N -0.844 119.332 120.200 -0.040 0.000 2.702 606 E HA 0.130 4.480 4.350 -0.000 0.000 0.225 606 E C -1.012 175.141 176.600 -0.744 0.000 0.942 606 E CA -0.109 56.094 56.400 -0.329 0.000 1.210 606 E CB 0.675 30.157 29.700 -0.363 0.000 1.143 606 E HN 0.010 nan 8.360 nan 0.000 0.544 607 F N 0.356 120.317 119.950 0.019 0.000 2.631 607 F HA 0.297 4.824 4.527 -0.000 0.000 0.308 607 F C -0.051 175.833 175.800 0.139 0.000 1.097 607 F CA -1.105 56.924 58.000 0.049 0.000 0.952 607 F CB 1.791 40.755 39.000 -0.060 0.000 1.307 607 F HN -0.241 nan 8.300 nan 0.000 0.450 608 S N 1.465 117.364 115.700 0.331 0.000 2.568 608 S HA 0.582 5.052 4.470 -0.000 0.000 0.302 608 S C 0.468 175.255 174.600 0.312 0.000 1.082 608 S CA -0.863 57.493 58.200 0.260 0.000 1.009 608 S CB 1.300 64.590 63.200 0.151 0.000 1.069 608 S HN 0.706 nan 8.310 nan 0.000 0.500 609 L N 1.722 123.085 121.223 0.233 0.000 2.450 609 L HA -0.107 4.233 4.340 -0.000 0.000 0.225 609 L C 2.230 179.230 176.870 0.216 0.000 1.145 609 L CA 1.025 55.994 54.840 0.214 0.000 0.801 609 L CB -1.033 41.076 42.059 0.083 0.000 0.924 609 L HN 0.700 nan 8.230 nan 0.000 0.447 610 S N -0.776 115.032 115.700 0.180 0.000 2.398 610 S HA -0.028 4.442 4.470 -0.000 0.000 0.220 610 S C 2.066 176.765 174.600 0.164 0.000 1.046 610 S CA 0.528 58.809 58.200 0.135 0.000 0.953 610 S CB -0.153 63.099 63.200 0.086 0.000 0.856 610 S HN 0.135 nan 8.310 nan 0.000 0.506 611 V N 1.387 121.419 119.914 0.197 0.000 2.278 611 V HA -0.260 3.860 4.120 -0.000 0.000 0.251 611 V C 2.058 178.302 176.094 0.250 0.000 1.062 611 V CA 2.190 64.618 62.300 0.213 0.000 1.038 611 V CB -0.834 31.142 31.823 0.254 0.000 0.646 611 V HN 0.515 nan 8.190 nan 0.000 0.447 612 Y N 0.631 121.048 120.300 0.196 0.000 2.133 612 Y HA -0.225 4.325 4.550 -0.000 0.000 0.287 612 Y C 2.741 178.739 175.900 0.163 0.000 1.134 612 Y CA 2.131 60.327 58.100 0.160 0.000 1.133 612 Y CB -0.424 38.141 38.460 0.176 0.000 0.987 612 Y HN 0.220 nan 8.280 nan 0.000 0.502 613 Q N -0.078 119.832 119.800 0.182 0.000 2.449 613 Q HA -0.253 4.087 4.340 -0.000 0.000 0.214 613 Q C 1.774 177.811 176.000 0.060 0.000 0.986 613 Q CA 1.564 57.426 55.803 0.097 0.000 0.893 613 Q CB -0.011 28.806 28.738 0.131 0.000 0.940 613 Q HN 0.250 nan 8.270 nan 0.000 0.477 614 K N -0.046 120.393 120.400 0.066 0.000 2.099 614 K HA 0.031 4.351 4.320 -0.000 0.000 0.203 614 K C 1.734 178.406 176.600 0.119 0.000 1.047 614 K CA 1.159 57.516 56.287 0.117 0.000 0.963 614 K CB -0.082 32.482 32.500 0.107 0.000 0.759 614 K HN 0.158 nan 8.250 nan 0.000 0.451 615 M N 0.719 120.337 119.600 0.030 0.000 2.144 615 M HA -0.217 4.263 4.480 -0.000 0.000 0.260 615 M C 1.877 178.181 176.300 0.007 0.000 1.067 615 M CA 1.833 57.147 55.300 0.022 0.000 1.095 615 M CB -0.347 32.234 32.600 -0.032 0.000 1.365 615 M HN 0.047 nan 8.290 nan 0.000 0.406 616 K N -0.407 119.944 120.400 -0.082 0.000 2.057 616 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 616 K C 1.835 178.475 176.600 0.067 0.000 1.050 616 K CA 1.264 57.536 56.287 -0.025 0.000 0.935 616 K CB -0.314 32.150 32.500 -0.059 0.000 0.715 616 K HN 0.182 nan 8.250 nan 0.000 0.439 617 F N 2.699 122.632 119.950 -0.027 0.000 2.234 617 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 617 F C 1.729 177.532 175.800 0.006 0.000 1.087 617 F CA 1.085 59.076 58.000 -0.015 0.000 1.340 617 F CB -0.084 38.911 39.000 -0.008 0.000 1.031 617 F HN 0.028 nan 8.300 nan 0.000 0.500 618 N N 0.169 118.909 118.700 0.066 0.000 2.244 618 N HA -0.119 4.620 4.740 -0.000 0.000 0.183 618 N C 1.990 177.504 175.510 0.006 0.000 1.016 618 N CA 1.483 54.548 53.050 0.024 0.000 0.866 618 N CB -0.217 38.334 38.487 0.107 0.000 0.980 618 N HN 0.234 nan 8.380 nan 0.000 0.430 619 V N 1.323 121.265 119.914 0.048 0.000 2.379 619 V HA -0.070 4.050 4.120 -0.000 0.000 0.245 619 V C 2.423 178.576 176.094 0.099 0.000 1.044 619 V CA 1.504 63.891 62.300 0.146 0.000 1.036 619 V CB -0.906 31.019 31.823 0.170 0.000 0.664 619 V HN 0.209 nan 8.190 nan 0.000 0.453 620 A N -0.406 122.317 122.820 -0.162 0.000 2.076 620 A HA -0.177 4.142 4.320 -0.000 0.000 0.220 620 A C 2.172 179.485 177.584 -0.450 0.000 1.160 620 A CA 1.780 53.508 52.037 -0.515 0.000 0.653 620 A CB -0.355 18.330 19.000 -0.526 0.000 0.801 620 A HN 0.429 nan 8.150 nan 0.000 0.455 621 M N -2.462 116.952 119.600 -0.311 0.000 2.447 621 M HA 0.172 4.652 4.480 -0.000 0.000 0.266 621 M C 1.562 177.861 176.300 -0.001 0.000 1.120 621 M CA 1.288 56.458 55.300 -0.216 0.000 1.166 621 M CB -1.086 31.349 32.600 -0.274 0.000 1.349 621 M HN 0.856 nan 8.290 nan 0.000 0.463 622 G N 2.408 111.263 108.800 0.091 0.000 2.141 622 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.195 622 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.195 622 G C 0.174 175.151 174.900 0.128 0.000 1.012 622 G CA 0.213 45.434 45.100 0.201 0.000 0.696 622 G HN 0.575 nan 8.290 nan 0.000 0.508 623 I N -2.174 118.446 120.570 0.082 0.000 2.779 623 I HA 0.639 4.809 4.170 -0.000 0.000 0.294 623 I C 1.068 177.237 176.117 0.088 0.000 1.241 623 I CA -0.356 60.983 61.300 0.065 0.000 1.069 623 I CB 0.320 38.340 38.000 0.033 0.000 1.772 623 I HN 1.122 nan 8.210 nan 0.000 0.582 624 G N 3.257 112.128 108.800 0.118 0.000 2.682 624 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.256 624 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.256 624 G C 0.342 175.339 174.900 0.161 0.000 1.333 624 G CA 0.449 45.632 45.100 0.137 0.000 0.904 624 G HN 1.341 nan 8.290 nan 0.000 0.569 625 V N -3.841 116.181 119.914 0.180 0.000 3.392 625 V HA 0.533 4.653 4.120 -0.000 0.000 0.294 625 V C 1.116 177.306 176.094 0.160 0.000 1.561 625 V CA 0.858 63.269 62.300 0.184 0.000 1.056 625 V CB 0.226 32.191 31.823 0.236 0.000 0.882 625 V HN 0.731 nan 8.190 nan 0.000 0.440 626 L N 1.492 122.785 121.223 0.117 0.000 3.154 626 L HA 0.589 4.929 4.340 -0.000 0.000 0.266 626 L C -0.376 176.525 176.870 0.052 0.000 1.300 626 L CA 0.015 54.902 54.840 0.077 0.000 1.028 626 L CB 0.081 42.143 42.059 0.005 0.000 1.412 626 L HN 0.270 nan 8.230 nan 0.000 0.564 627 D N 0.000 120.442 120.400 0.071 0.000 6.856 627 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 627 D CA 0.000 54.036 54.000 0.061 0.000 0.868 627 D CB 0.000 40.836 40.800 0.060 0.000 0.688 627 D HN 0.000 nan 8.370 nan 0.000 0.683