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 1g6n_1_B DATA FIRST_RESID 307 DATA SEQUENCE TDPTLEWFLS HCHIHKYPSK STLIHQGEKA ETLYYIVKGS VAVLIKDEEG DATA SEQUENCE KEMILSYLNQ GDFIGELGLF EEGQERSAWV RAKTACEVAE ISYKKFRQLI DATA SEQUENCE QVNPDILMRL SAQMARRLQV TSEKVGNLAF LDVTGRIAQT LLNLAKQPDA DATA SEQUENCE MTHPDGMQIK ITRQEIGQIV GCSRETVGRI LKMLEDQNLI SAHGKTIVVY DATA SEQUENCE G 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 307 T HA 0.000 nan 4.350 nan 0.000 0.228 307 T C 0.000 174.728 174.700 0.046 0.000 1.109 307 T CA 0.000 62.122 62.100 0.037 0.000 1.349 307 T CB 0.000 68.888 68.868 0.032 0.000 0.612 308 D N 2.518 122.953 120.400 0.057 0.000 2.404 308 D HA 0.487 5.127 4.640 0.000 0.000 0.267 308 D C -1.805 174.548 176.300 0.088 0.000 1.194 308 D CA -2.016 52.028 54.000 0.073 0.000 0.910 308 D CB 1.818 42.668 40.800 0.084 0.000 1.090 308 D HN 0.225 nan 8.370 nan 0.000 0.511 309 P HA -0.039 nan 4.420 nan 0.000 0.219 309 P C 1.308 178.711 177.300 0.171 0.000 1.150 309 P CA 0.784 63.943 63.100 0.099 0.000 0.814 309 P CB 0.461 32.193 31.700 0.053 0.000 0.787 310 T N 0.233 114.889 114.554 0.170 0.000 2.746 310 T HA -0.106 4.244 4.350 0.000 0.000 0.267 310 T C 1.664 176.594 174.700 0.385 0.000 1.039 310 T CA 0.835 63.107 62.100 0.287 0.000 1.142 310 T CB -0.708 68.283 68.868 0.205 0.000 0.866 310 T HN -0.013 nan 8.240 nan 0.000 0.444 311 L N 1.205 122.573 121.223 0.241 0.000 2.093 311 L HA -0.029 4.311 4.340 0.000 0.000 0.208 311 L C 2.467 179.439 176.870 0.170 0.000 1.085 311 L CA 1.779 56.733 54.840 0.191 0.000 0.755 311 L CB -0.837 41.281 42.059 0.098 0.000 0.904 311 L HN 0.230 nan 8.230 nan 0.000 0.435 312 E N -1.334 118.963 120.200 0.162 0.000 2.072 312 E HA -0.269 4.081 4.350 0.000 0.000 0.191 312 E C 1.808 178.503 176.600 0.159 0.000 0.985 312 E CA 1.136 57.603 56.400 0.112 0.000 0.801 312 E CB -0.542 29.220 29.700 0.104 0.000 0.750 312 E HN 0.602 nan 8.360 nan 0.000 0.452 313 W N 1.501 122.851 121.300 0.082 0.000 2.335 313 W HA -0.265 4.395 4.660 0.000 0.000 0.311 313 W C 2.158 178.825 176.519 0.247 0.000 1.213 313 W CA 1.750 59.173 57.345 0.131 0.000 1.274 313 W CB -0.807 28.746 29.460 0.155 0.000 1.148 313 W HN 0.074 nan 8.180 nan 0.000 0.498 314 F N 0.916 120.837 119.950 -0.048 0.000 2.046 314 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 314 F C 1.986 177.690 175.800 -0.161 0.000 1.123 314 F CA 2.040 59.895 58.000 -0.242 0.000 1.199 314 F CB -1.270 37.694 39.000 -0.060 0.000 0.972 314 F HN -0.127 nan 8.300 nan 0.000 0.474 315 L N 0.929 121.866 121.223 -0.476 0.000 2.081 315 L HA -0.227 4.113 4.340 0.000 0.000 0.212 315 L C 2.879 179.522 176.870 -0.379 0.000 1.080 315 L CA 2.135 56.651 54.840 -0.541 0.000 0.754 315 L CB -1.669 40.224 42.059 -0.277 0.000 0.893 315 L HN 0.480 nan 8.230 nan 0.000 0.433 316 S N -2.389 113.140 115.700 -0.285 0.000 2.469 316 S HA -0.191 4.279 4.470 0.000 0.000 0.238 316 S C 1.679 176.044 174.600 -0.392 0.000 0.998 316 S CA 1.021 59.045 58.200 -0.293 0.000 0.957 316 S CB -0.748 62.295 63.200 -0.261 0.000 0.764 316 S HN 0.602 nan 8.310 nan 0.000 0.514 317 H N -0.550 118.328 119.070 -0.321 0.000 2.539 317 H HA 0.411 4.967 4.556 0.000 0.000 0.269 317 H C 0.408 175.601 175.328 -0.225 0.000 0.980 317 H CA 0.017 55.908 56.048 -0.261 0.000 1.152 317 H CB 0.121 29.694 29.762 -0.315 0.000 1.407 317 H HN 0.399 nan 8.280 nan 0.000 0.564 318 C N 0.311 119.476 119.300 -0.225 0.000 2.354 318 C HA 0.355 4.815 4.460 0.000 0.000 0.381 318 C C 0.092 175.011 174.990 -0.117 0.000 1.240 318 C CA -0.821 58.064 59.018 -0.222 0.000 2.089 318 C CB 0.708 28.197 27.740 -0.418 0.000 2.234 318 C HN 0.633 nan 8.230 nan 0.000 0.544 319 H N -0.924 118.054 119.070 -0.154 0.000 2.587 319 H HA 0.737 5.293 4.556 -0.000 0.000 0.325 319 H C -1.067 174.084 175.328 -0.296 0.000 1.012 319 H CA -0.609 55.320 56.048 -0.197 0.000 1.213 319 H CB 0.137 29.835 29.762 -0.107 0.000 1.431 319 H HN 0.490 nan 8.280 nan 0.000 0.492 320 I N 4.616 124.994 120.570 -0.319 0.000 2.428 320 I HA 0.210 4.380 4.170 0.000 0.000 0.289 320 I C -0.006 175.845 176.117 -0.444 0.000 1.019 320 I CA -0.390 60.742 61.300 -0.279 0.000 1.351 320 I CB 0.574 38.492 38.000 -0.138 0.000 1.412 320 I HN 0.672 nan 8.210 nan 0.000 0.513 321 H N 4.361 123.515 119.070 0.139 0.000 2.865 321 H HA 0.505 5.061 4.556 -0.000 0.000 0.372 321 H C -0.982 174.456 175.328 0.182 0.000 1.173 321 H CA -1.068 55.059 56.048 0.133 0.000 1.147 321 H CB 2.039 31.876 29.762 0.124 0.000 1.805 321 H HN 0.302 nan 8.280 nan 0.000 0.553 322 K N 1.284 121.790 120.400 0.178 0.000 2.182 322 K HA 0.406 4.726 4.320 0.000 0.000 0.262 322 K C -1.225 175.396 176.600 0.036 0.000 0.957 322 K CA -0.359 56.024 56.287 0.159 0.000 0.842 322 K CB 1.024 33.569 32.500 0.076 0.000 1.099 322 K HN 0.398 nan 8.250 nan 0.000 0.438 323 Y N 3.023 123.351 120.300 0.048 0.000 2.361 323 Y HA 0.337 4.887 4.550 -0.000 0.000 0.337 323 Y C -2.018 173.891 175.900 0.014 0.000 0.965 323 Y CA -2.356 55.761 58.100 0.028 0.000 1.091 323 Y CB 1.871 40.341 38.460 0.017 0.000 1.182 323 Y HN 0.513 nan 8.280 nan 0.000 0.450 324 P HA 0.033 nan 4.420 nan 0.000 0.272 324 P C -0.174 177.173 177.300 0.078 0.000 1.230 324 P CA -0.279 62.866 63.100 0.075 0.000 0.788 324 P CB 1.115 32.840 31.700 0.043 0.000 0.949 325 S N 0.599 116.326 115.700 0.046 0.000 2.576 325 S HA 0.045 4.515 4.470 0.000 0.000 0.272 325 S C 0.727 175.344 174.600 0.028 0.000 1.352 325 S CA 0.072 58.291 58.200 0.031 0.000 1.021 325 S CB -0.196 63.013 63.200 0.015 0.000 0.887 325 S HN 0.566 nan 8.310 nan 0.000 0.542 326 K N -1.356 119.055 120.400 0.017 0.000 3.584 326 K HA -0.180 4.140 4.320 0.000 0.000 0.300 326 K C 0.269 176.877 176.600 0.013 0.000 1.285 326 K CA 1.305 57.597 56.287 0.008 0.000 1.008 326 K CB -2.499 30.003 32.500 0.004 0.000 1.271 326 K HN 1.000 nan 8.250 nan 0.000 0.447 327 S N 0.724 116.448 115.700 0.040 0.000 2.584 327 S HA 0.329 4.799 4.470 0.000 0.000 0.273 327 S C 0.212 174.831 174.600 0.032 0.000 1.311 327 S CA -0.572 57.667 58.200 0.064 0.000 1.034 327 S CB 1.668 64.948 63.200 0.133 0.000 0.939 327 S HN 0.116 nan 8.310 nan 0.000 0.513 328 T N 3.727 118.289 114.554 0.013 0.000 2.749 328 T HA 0.315 4.665 4.350 0.000 0.000 0.295 328 T C 0.869 175.522 174.700 -0.077 0.000 0.936 328 T CA -0.472 61.576 62.100 -0.088 0.000 1.060 328 T CB 0.606 69.332 68.868 -0.236 0.000 0.904 328 T HN 0.479 nan 8.240 nan 0.000 0.500 329 L N 3.618 124.732 121.223 -0.182 0.000 2.202 329 L HA 0.393 4.733 4.340 0.000 0.000 0.205 329 L C 0.598 177.325 176.870 -0.238 0.000 1.083 329 L CA 1.147 55.816 54.840 -0.286 0.000 0.790 329 L CB -0.095 41.604 42.059 -0.600 0.000 0.942 329 L HN 0.592 nan 8.230 nan 0.000 0.452 330 I N -1.351 119.073 120.570 -0.243 0.000 2.533 330 I HA 0.253 4.423 4.170 0.000 0.000 0.290 330 I C -0.702 175.307 176.117 -0.180 0.000 1.056 330 I CA -0.614 60.590 61.300 -0.160 0.000 1.057 330 I CB 1.846 39.733 38.000 -0.188 0.000 1.240 330 I HN 0.011 nan 8.210 nan 0.000 0.423 331 H N 5.216 124.240 119.070 -0.075 0.000 2.459 331 H HA 0.236 4.791 4.556 -0.000 0.000 0.332 331 H C -0.538 174.481 175.328 -0.515 0.000 1.094 331 H CA -0.493 55.435 56.048 -0.200 0.000 1.224 331 H CB 2.079 31.828 29.762 -0.020 0.000 1.449 331 H HN 0.561 nan 8.280 nan 0.000 0.484 332 Q N 1.135 120.259 119.800 -1.126 0.000 2.330 332 Q HA 0.179 4.519 4.340 0.000 0.000 0.279 332 Q C 0.728 176.423 176.000 -0.509 0.000 1.024 332 Q CA 0.987 56.226 55.803 -0.939 0.000 0.900 332 Q CB 0.386 28.154 28.738 -1.616 0.000 1.221 332 Q HN 1.035 nan 8.270 nan 0.000 0.396 333 G N 2.893 111.520 108.800 -0.287 0.000 2.279 333 G HA2 -0.250 3.710 3.960 0.000 0.000 0.223 333 G HA3 -0.250 3.710 3.960 0.000 0.000 0.223 333 G C -0.198 174.651 174.900 -0.085 0.000 1.015 333 G CA 0.129 45.136 45.100 -0.154 0.000 0.621 333 G HN 0.666 nan 8.290 nan 0.000 0.506 334 E N 0.921 121.077 120.200 -0.073 0.000 2.418 334 E HA 0.357 4.707 4.350 0.000 0.000 0.261 334 E C 0.461 177.052 176.600 -0.014 0.000 1.070 334 E CA 0.060 56.444 56.400 -0.026 0.000 0.931 334 E CB 0.488 30.193 29.700 0.008 0.000 0.954 334 E HN 0.255 nan 8.360 nan 0.000 0.439 335 K N 1.146 121.544 120.400 -0.003 0.000 2.368 335 K HA 0.196 4.516 4.320 0.000 0.000 0.282 335 K C -1.144 175.464 176.600 0.014 0.000 1.035 335 K CA -0.069 56.223 56.287 0.009 0.000 0.973 335 K CB 0.851 33.355 32.500 0.006 0.000 0.957 335 K HN 0.470 nan 8.250 nan 0.000 0.474 336 A N 4.690 127.537 122.820 0.044 0.000 2.276 336 A HA 0.305 4.625 4.320 0.000 0.000 0.300 336 A C -0.291 177.282 177.584 -0.018 0.000 1.235 336 A CA -0.386 51.682 52.037 0.051 0.000 0.867 336 A CB 0.145 19.255 19.000 0.183 0.000 1.137 336 A HN 0.971 nan 8.150 nan 0.000 0.527 337 E N 0.914 120.922 120.200 -0.319 0.000 2.702 337 E HA 0.085 4.435 4.350 0.000 0.000 0.225 337 E C -0.177 175.824 176.600 -0.998 0.000 0.942 337 E CA 0.457 56.557 56.400 -0.500 0.000 1.210 337 E CB 1.077 30.667 29.700 -0.185 0.000 1.143 337 E HN 0.777 nan 8.360 nan 0.000 0.544 338 T N -1.092 112.827 114.554 -1.058 0.000 2.906 338 T HA 0.641 4.991 4.350 0.000 0.000 0.295 338 T C -0.921 173.377 174.700 -0.670 0.000 1.061 338 T CA -0.896 60.699 62.100 -0.841 0.000 1.000 338 T CB 2.210 70.755 68.868 -0.538 0.000 1.103 338 T HN -0.015 nan 8.240 nan 0.000 0.486 339 L N 1.792 122.782 121.223 -0.389 0.000 2.331 339 L HA 0.766 5.106 4.340 0.000 0.000 0.275 339 L C -1.684 175.048 176.870 -0.230 0.000 1.022 339 L CA -0.766 54.017 54.840 -0.095 0.000 0.812 339 L CB 1.121 43.129 42.059 -0.085 0.000 1.257 339 L HN 0.820 nan 8.230 nan 0.000 0.435 340 Y N 3.026 123.395 120.300 0.116 0.000 2.562 340 Y HA 0.549 5.099 4.550 0.000 0.000 0.343 340 Y C -1.342 174.681 175.900 0.204 0.000 1.025 340 Y CA -0.434 57.728 58.100 0.103 0.000 1.082 340 Y CB 1.877 40.339 38.460 0.004 0.000 1.264 340 Y HN 0.523 nan 8.280 nan 0.000 0.478 341 Y N 2.050 122.442 120.300 0.155 0.000 2.361 341 Y HA 0.529 5.079 4.550 0.000 0.000 0.328 341 Y C -1.274 174.607 175.900 -0.032 0.000 1.044 341 Y CA -1.182 56.900 58.100 -0.030 0.000 1.085 341 Y CB 0.997 39.451 38.460 -0.009 0.000 1.194 341 Y HN 0.527 nan 8.280 nan 0.000 0.438 342 I N 7.617 127.880 120.570 -0.512 0.000 2.406 342 I HA 0.058 4.228 4.170 0.000 0.000 0.293 342 I C 0.567 176.522 176.117 -0.270 0.000 1.101 342 I CA -0.029 61.085 61.300 -0.310 0.000 1.334 342 I CB 0.779 38.610 38.000 -0.282 0.000 1.421 342 I HN 0.627 nan 8.210 nan 0.000 0.513 343 V N 5.907 125.819 119.914 -0.002 0.000 2.407 343 V HA -0.014 4.106 4.120 0.000 0.000 0.245 343 V C 0.858 176.968 176.094 0.027 0.000 1.041 343 V CA 1.409 63.766 62.300 0.095 0.000 1.040 343 V CB -0.464 31.427 31.823 0.115 0.000 0.671 343 V HN 0.679 nan 8.190 nan 0.000 0.455 344 K N -1.314 119.088 120.400 0.003 0.000 2.523 344 K HA 0.565 4.885 4.320 0.000 0.000 0.257 344 K C -0.203 176.388 176.600 -0.015 0.000 0.932 344 K CA 0.178 56.463 56.287 -0.003 0.000 0.812 344 K CB 2.470 34.980 32.500 0.015 0.000 1.326 344 K HN 0.334 nan 8.250 nan 0.000 0.433 345 G N 0.835 109.619 108.800 -0.025 0.000 2.483 345 G HA2 -0.049 3.911 3.960 0.000 0.000 0.521 345 G HA3 -0.049 3.911 3.960 0.000 0.000 0.521 345 G C -1.188 173.684 174.900 -0.047 0.000 1.278 345 G CA -0.415 44.667 45.100 -0.029 0.000 0.965 345 G HN 0.896 nan 8.290 nan 0.000 0.504 346 S N -1.727 113.947 115.700 -0.043 0.000 2.556 346 S HA 0.951 5.421 4.470 0.000 0.000 0.271 346 S C -0.311 174.279 174.600 -0.017 0.000 1.135 346 S CA 0.299 58.477 58.200 -0.037 0.000 0.858 346 S CB 1.861 65.031 63.200 -0.050 0.000 1.114 346 S HN 2.413 nan 8.310 nan 0.000 0.468 347 V N -1.661 118.259 119.914 0.010 0.000 3.141 347 V HA 1.044 5.164 4.120 0.000 0.000 0.312 347 V C -0.319 175.841 176.094 0.110 0.000 1.157 347 V CA -0.925 61.385 62.300 0.017 0.000 1.041 347 V CB 1.190 32.974 31.823 -0.064 0.000 1.071 347 V HN 1.662 nan 8.190 nan 0.000 0.441 348 A N 1.372 124.233 122.820 0.068 0.000 2.318 348 A HA 0.823 5.143 4.320 0.000 0.000 0.317 348 A C -0.673 176.887 177.584 -0.041 0.000 1.159 348 A CA -0.661 51.389 52.037 0.021 0.000 0.799 348 A CB 1.457 20.479 19.000 0.035 0.000 1.194 348 A HN 1.293 nan 8.150 nan 0.000 0.479 349 V N 4.046 123.914 119.914 -0.077 0.000 2.383 349 V HA 0.552 4.672 4.120 0.000 0.000 0.275 349 V C -0.022 176.050 176.094 -0.038 0.000 1.036 349 V CA -0.039 62.237 62.300 -0.041 0.000 0.889 349 V CB 0.312 32.110 31.823 -0.041 0.000 0.985 349 V HN 0.832 nan 8.190 nan 0.000 0.459 350 L N 4.752 126.000 121.223 0.041 0.000 2.415 350 L HA 0.879 5.219 4.340 0.000 0.000 0.256 350 L C -0.692 176.302 176.870 0.207 0.000 1.010 350 L CA -1.019 53.856 54.840 0.057 0.000 0.826 350 L CB 2.286 44.340 42.059 -0.008 0.000 1.405 350 L HN 0.602 nan 8.230 nan 0.000 0.410 351 I N -1.512 119.151 120.570 0.155 0.000 2.846 351 I HA 0.731 4.901 4.170 0.000 0.000 0.307 351 I C -0.985 175.215 176.117 0.139 0.000 1.053 351 I CA -0.806 60.650 61.300 0.261 0.000 1.050 351 I CB 2.260 40.350 38.000 0.151 0.000 1.239 351 I HN 0.687 nan 8.210 nan 0.000 0.439 352 K N 1.516 122.033 120.400 0.194 0.000 2.395 352 K HA 0.446 4.766 4.320 0.000 0.000 0.245 352 K C -1.529 175.114 176.600 0.072 0.000 1.017 352 K CA -0.863 55.431 56.287 0.013 0.000 0.852 352 K CB 1.771 34.152 32.500 -0.198 0.000 1.311 352 K HN 0.787 nan 8.250 nan 0.000 0.452 353 D N -0.121 120.289 120.400 0.018 0.000 2.384 353 D HA 0.006 4.646 4.640 0.000 0.000 0.250 353 D C 0.750 177.067 176.300 0.028 0.000 1.029 353 D CA -0.529 53.489 54.000 0.030 0.000 0.990 353 D CB 0.705 41.510 40.800 0.009 0.000 1.175 353 D HN 0.549 nan 8.370 nan 0.000 0.532 354 E N 0.268 120.487 120.200 0.033 0.000 2.339 354 E HA -0.278 4.072 4.350 0.000 0.000 0.201 354 E C 0.368 176.976 176.600 0.014 0.000 1.015 354 E CA 1.357 57.776 56.400 0.031 0.000 0.841 354 E CB -0.473 29.242 29.700 0.025 0.000 0.754 354 E HN 0.748 nan 8.360 nan 0.000 0.508 355 E N -0.562 119.638 120.200 -0.001 0.000 2.538 355 E HA 0.283 4.633 4.350 0.000 0.000 0.207 355 E C 0.788 177.368 176.600 -0.033 0.000 1.002 355 E CA 0.210 56.602 56.400 -0.013 0.000 0.952 355 E CB 0.796 30.488 29.700 -0.013 0.000 1.031 355 E HN 0.417 nan 8.360 nan 0.000 0.476 356 G N 2.006 110.776 108.800 -0.049 0.000 2.213 356 G HA2 -0.294 3.666 3.960 0.000 0.000 0.236 356 G HA3 -0.294 3.666 3.960 0.000 0.000 0.236 356 G C 0.290 175.131 174.900 -0.099 0.000 0.991 356 G CA -0.244 44.801 45.100 -0.092 0.000 0.629 356 G HN 0.138 nan 8.290 nan 0.000 0.517 357 K N 1.596 121.956 120.400 -0.066 0.000 2.451 357 K HA 0.305 4.625 4.320 0.000 0.000 0.280 357 K C 0.352 176.908 176.600 -0.074 0.000 1.020 357 K CA 0.472 56.722 56.287 -0.061 0.000 1.008 357 K CB 0.364 32.840 32.500 -0.039 0.000 0.917 357 K HN 0.545 nan 8.250 nan 0.000 0.478 358 E N 2.580 122.730 120.200 -0.083 0.000 2.222 358 E HA 0.401 4.751 4.350 0.000 0.000 0.272 358 E C -0.566 175.998 176.600 -0.061 0.000 0.982 358 E CA -0.674 55.672 56.400 -0.090 0.000 0.842 358 E CB 1.943 31.570 29.700 -0.120 0.000 1.144 358 E HN 0.358 nan 8.360 nan 0.000 0.397 359 M N 2.694 122.263 119.600 -0.051 0.000 2.271 359 M HA 0.376 4.856 4.480 0.000 0.000 0.285 359 M C -1.765 174.495 176.300 -0.066 0.000 1.059 359 M CA -0.520 54.750 55.300 -0.051 0.000 0.940 359 M CB 1.375 33.955 32.600 -0.035 0.000 1.636 359 M HN 0.518 nan 8.290 nan 0.000 0.460 360 I N 5.512 126.016 120.570 -0.109 0.000 2.396 360 I HA 0.069 4.239 4.170 0.000 0.000 0.289 360 I C 0.738 176.761 176.117 -0.155 0.000 1.056 360 I CA -0.125 61.069 61.300 -0.176 0.000 1.365 360 I CB 1.082 38.884 38.000 -0.330 0.000 1.407 360 I HN 0.829 nan 8.210 nan 0.000 0.509 361 L N 4.130 125.279 121.223 -0.123 0.000 2.209 361 L HA 0.089 4.429 4.340 0.000 0.000 0.207 361 L C 0.880 177.680 176.870 -0.117 0.000 1.094 361 L CA 0.797 55.584 54.840 -0.089 0.000 0.790 361 L CB 0.046 42.076 42.059 -0.047 0.000 0.932 361 L HN 0.695 nan 8.230 nan 0.000 0.447 362 S N -2.516 113.079 115.700 -0.176 0.000 2.586 362 S HA 0.380 4.850 4.470 0.000 0.000 0.277 362 S C -1.769 172.695 174.600 -0.227 0.000 1.131 362 S CA -0.678 57.420 58.200 -0.169 0.000 0.848 362 S CB 0.715 63.880 63.200 -0.059 0.000 1.091 362 S HN -0.038 nan 8.310 nan 0.000 0.453 363 Y N 1.924 122.214 120.300 -0.016 0.000 2.323 363 Y HA 0.736 5.286 4.550 0.000 0.000 0.331 363 Y C -0.176 175.707 175.900 -0.029 0.000 1.092 363 Y CA -0.722 57.363 58.100 -0.025 0.000 1.150 363 Y CB 1.283 39.729 38.460 -0.024 0.000 1.200 363 Y HN 0.539 nan 8.280 nan 0.000 0.472 364 L N 3.599 124.900 121.223 0.130 0.000 2.362 364 L HA 0.502 4.842 4.340 0.000 0.000 0.271 364 L C -0.733 176.142 176.870 0.007 0.000 1.002 364 L CA -0.916 53.948 54.840 0.040 0.000 0.818 364 L CB 1.821 43.878 42.059 -0.003 0.000 1.298 364 L HN 0.736 nan 8.230 nan 0.000 0.420 365 N N -0.063 118.618 118.700 -0.032 0.000 3.167 365 N HA 0.414 5.154 4.740 0.000 0.000 0.323 365 N C -1.296 174.142 175.510 -0.120 0.000 1.478 365 N CA -0.922 52.092 53.050 -0.060 0.000 0.753 365 N CB 0.349 38.812 38.487 -0.039 0.000 1.721 365 N HN 0.517 nan 8.380 nan 0.000 0.618 366 Q N 0.103 119.839 119.800 -0.106 0.000 2.269 366 Q HA 0.200 4.540 4.340 0.000 0.000 0.300 366 Q C 0.579 176.475 176.000 -0.174 0.000 1.070 366 Q CA 1.398 57.120 55.803 -0.134 0.000 0.957 366 Q CB -0.358 28.345 28.738 -0.058 0.000 1.131 366 Q HN 0.831 nan 8.270 nan 0.000 0.377 367 G N 3.427 112.006 108.800 -0.369 0.000 2.194 367 G HA2 -0.197 3.763 3.960 0.000 0.000 0.236 367 G HA3 -0.197 3.763 3.960 0.000 0.000 0.236 367 G C -0.388 174.197 174.900 -0.525 0.000 0.987 367 G CA 0.031 44.917 45.100 -0.357 0.000 0.635 367 G HN 0.683 nan 8.290 nan 0.000 0.520 368 D N 0.144 120.250 120.400 -0.490 0.000 2.255 368 D HA 0.581 5.221 4.640 0.000 0.000 0.249 368 D C 0.231 176.306 176.300 -0.375 0.000 1.078 368 D CA -0.096 53.738 54.000 -0.277 0.000 0.896 368 D CB 0.723 41.449 40.800 -0.122 0.000 1.194 368 D HN 0.052 nan 8.370 nan 0.000 0.429 369 F N 1.204 121.110 119.950 -0.073 0.000 2.371 369 F HA 0.429 4.956 4.527 0.000 0.000 0.329 369 F C 0.796 176.604 175.800 0.014 0.000 1.107 369 F CA -0.340 57.675 58.000 0.024 0.000 1.137 369 F CB 0.823 39.859 39.000 0.059 0.000 1.214 369 F HN 0.047 nan 8.300 nan 0.000 0.536 370 I N 0.116 120.854 120.570 0.279 0.000 2.969 370 I HA 0.506 4.676 4.170 0.000 0.000 0.307 370 I C 0.541 176.818 176.117 0.267 0.000 1.149 370 I CA -1.157 60.247 61.300 0.174 0.000 1.008 370 I CB 1.930 39.950 38.000 0.033 0.000 1.232 370 I HN 0.679 nan 8.210 nan 0.000 0.435 371 G N 2.650 111.567 108.800 0.195 0.000 2.198 371 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 371 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 371 G C 0.831 175.878 174.900 0.245 0.000 1.025 371 G CA 0.701 45.950 45.100 0.248 0.000 0.769 371 G HN 0.908 nan 8.290 nan 0.000 0.507 372 E N 0.120 120.411 120.200 0.152 0.000 2.299 372 E HA 0.022 4.372 4.350 0.000 0.000 0.193 372 E C 2.440 179.066 176.600 0.043 0.000 0.998 372 E CA 0.616 57.043 56.400 0.044 0.000 0.851 372 E CB -0.431 29.272 29.700 0.005 0.000 0.795 372 E HN 0.574 nan 8.360 nan 0.000 0.492 373 L N 0.725 122.013 121.223 0.107 0.000 2.265 373 L HA -0.023 4.317 4.340 0.000 0.000 0.215 373 L C 2.333 179.259 176.870 0.093 0.000 1.117 373 L CA 1.294 56.209 54.840 0.124 0.000 0.782 373 L CB -0.469 41.643 42.059 0.087 0.000 0.914 373 L HN 0.252 nan 8.230 nan 0.000 0.441 374 G N -0.619 108.216 108.800 0.058 0.000 3.042 374 G HA2 -0.041 3.919 3.960 0.000 0.000 0.212 374 G HA3 -0.041 3.919 3.960 0.000 0.000 0.212 374 G C 1.432 176.095 174.900 -0.395 0.000 1.166 374 G CA -0.215 44.903 45.100 0.031 0.000 0.767 374 G HN 0.187 nan 8.290 nan 0.000 0.546 375 L N -0.352 120.323 121.223 -0.914 0.000 2.131 375 L HA 0.185 4.525 4.340 0.000 0.000 0.210 375 L C 2.010 178.302 176.870 -0.963 0.000 1.092 375 L CA 1.641 55.565 54.840 -1.527 0.000 0.759 375 L CB -0.409 40.749 42.059 -1.501 0.000 0.903 375 L HN 0.203 nan 8.230 nan 0.000 0.435 376 F N -0.569 119.224 119.950 -0.261 0.000 2.615 376 F HA 0.212 4.739 4.527 -0.000 0.000 0.297 376 F C 1.104 176.847 175.800 -0.096 0.000 1.124 376 F CA 0.055 57.969 58.000 -0.144 0.000 1.451 376 F CB -0.092 38.845 39.000 -0.104 0.000 1.103 376 F HN 0.079 nan 8.300 nan 0.000 0.569 377 E N 0.071 120.288 120.200 0.029 0.000 2.367 377 E HA 0.229 4.579 4.350 0.000 0.000 0.273 377 E C -0.775 175.833 176.600 0.014 0.000 0.903 377 E CA -0.839 55.579 56.400 0.030 0.000 0.764 377 E CB 2.228 31.956 29.700 0.047 0.000 1.252 377 E HN 0.208 nan 8.360 nan 0.000 0.446 378 E N -0.038 120.178 120.200 0.026 0.000 2.313 378 E HA 0.490 4.840 4.350 0.000 0.000 0.272 378 E C 0.474 177.100 176.600 0.044 0.000 1.038 378 E CA -0.449 55.977 56.400 0.042 0.000 0.863 378 E CB 1.025 30.748 29.700 0.037 0.000 1.060 378 E HN 0.674 nan 8.360 nan 0.000 0.402 379 G N 1.628 110.460 108.800 0.054 0.000 2.147 379 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 379 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 379 G C -0.034 174.891 174.900 0.041 0.000 1.005 379 G CA -0.045 45.080 45.100 0.042 0.000 0.713 379 G HN 0.468 nan 8.290 nan 0.000 0.515 380 Q N 0.191 120.026 119.800 0.059 0.000 2.306 380 Q HA 0.446 4.786 4.340 0.000 0.000 0.241 380 Q C 0.433 176.461 176.000 0.048 0.000 0.948 380 Q CA 0.105 55.940 55.803 0.053 0.000 0.886 380 Q CB 1.104 29.883 28.738 0.068 0.000 1.227 380 Q HN 0.671 nan 8.270 nan 0.000 0.457 381 E N 1.224 121.437 120.200 0.022 0.000 2.212 381 E HA 0.300 4.650 4.350 0.000 0.000 0.270 381 E C -0.503 176.091 176.600 -0.010 0.000 0.956 381 E CA -0.830 55.569 56.400 -0.001 0.000 0.825 381 E CB 1.358 31.041 29.700 -0.028 0.000 1.167 381 E HN 0.197 nan 8.360 nan 0.000 0.400 382 R N 1.039 121.519 120.500 -0.033 0.000 2.522 382 R HA 0.006 4.346 4.340 0.000 0.000 0.284 382 R C 0.969 177.203 176.300 -0.111 0.000 1.032 382 R CA 0.130 56.199 56.100 -0.051 0.000 1.049 382 R CB 0.291 30.547 30.300 -0.073 0.000 0.956 382 R HN 0.611 nan 8.270 nan 0.000 0.422 383 S N 0.724 116.378 115.700 -0.076 0.000 2.561 383 S HA 0.153 4.623 4.470 0.000 0.000 0.225 383 S C 0.689 175.215 174.600 -0.123 0.000 0.977 383 S CA 0.253 58.402 58.200 -0.085 0.000 0.926 383 S CB 0.277 63.457 63.200 -0.033 0.000 0.769 383 S HN 0.756 nan 8.310 nan 0.000 0.533 384 A N -0.378 122.340 122.820 -0.170 0.000 2.566 384 A HA 0.532 4.852 4.320 0.000 0.000 0.290 384 A C -1.523 175.956 177.584 -0.176 0.000 1.071 384 A CA -1.005 50.946 52.037 -0.142 0.000 0.658 384 A CB 0.040 19.042 19.000 0.003 0.000 1.285 384 A HN 0.368 nan 8.150 nan 0.000 0.427 385 W N 0.529 121.794 121.300 -0.058 0.000 2.303 385 W HA 0.554 5.215 4.660 0.000 0.000 0.334 385 W C -0.855 175.589 176.519 -0.125 0.000 1.197 385 W CA -0.269 57.014 57.345 -0.105 0.000 1.262 385 W CB 1.786 31.180 29.460 -0.109 0.000 1.153 385 W HN 0.480 nan 8.180 nan 0.000 0.596 386 V N 3.240 123.184 119.914 0.050 0.000 2.443 386 V HA 0.382 4.502 4.120 0.000 0.000 0.293 386 V C -0.224 175.823 176.094 -0.078 0.000 1.021 386 V CA -0.946 61.325 62.300 -0.048 0.000 0.848 386 V CB 1.671 33.409 31.823 -0.142 0.000 0.998 386 V HN 0.478 nan 8.190 nan 0.000 0.424 387 R N 3.075 123.544 120.500 -0.052 0.000 2.562 387 R HA 0.783 5.123 4.340 0.000 0.000 0.298 387 R C 0.019 176.291 176.300 -0.047 0.000 0.961 387 R CA -0.447 55.620 56.100 -0.055 0.000 0.881 387 R CB 1.733 32.010 30.300 -0.039 0.000 1.159 387 R HN 0.861 nan 8.270 nan 0.000 0.450 388 A N 3.894 126.683 122.820 -0.052 0.000 2.491 388 A HA 0.061 4.381 4.320 0.000 0.000 0.261 388 A C 0.873 178.455 177.584 -0.003 0.000 1.101 388 A CA 0.024 52.040 52.037 -0.036 0.000 0.772 388 A CB 0.400 19.392 19.000 -0.013 0.000 1.043 388 A HN 0.955 nan 8.150 nan 0.000 0.501 389 K N 1.509 121.914 120.400 0.008 0.000 2.076 389 K HA -0.053 4.267 4.320 0.000 0.000 0.204 389 K C 0.914 177.510 176.600 -0.005 0.000 1.051 389 K CA 1.802 58.100 56.287 0.018 0.000 0.949 389 K CB -0.000 32.515 32.500 0.025 0.000 0.726 389 K HN 0.891 nan 8.250 nan 0.000 0.443 390 T N -2.885 111.662 114.554 -0.011 0.000 2.807 390 T HA 0.635 4.985 4.350 0.000 0.000 0.277 390 T C -0.510 174.195 174.700 0.008 0.000 1.006 390 T CA -0.824 61.270 62.100 -0.009 0.000 1.006 390 T CB 1.466 70.321 68.868 -0.022 0.000 1.274 390 T HN 0.126 nan 8.240 nan 0.000 0.569 391 A N -0.089 122.741 122.820 0.017 0.000 2.477 391 A HA 0.543 4.863 4.320 0.000 0.000 0.246 391 A C 0.302 177.912 177.584 0.042 0.000 1.078 391 A CA -0.567 51.494 52.037 0.040 0.000 0.770 391 A CB -1.049 17.972 19.000 0.034 0.000 1.011 391 A HN 0.959 nan 8.150 nan 0.000 0.494 392 C N 0.991 120.337 119.300 0.077 0.000 2.667 392 C HA 0.730 5.190 4.460 0.000 0.000 0.323 392 C C 0.186 175.253 174.990 0.128 0.000 1.214 392 C CA -0.523 58.534 59.018 0.066 0.000 1.721 392 C CB 1.530 29.275 27.740 0.007 0.000 2.275 392 C HN 0.934 nan 8.230 nan 0.000 0.491 393 E N 0.974 121.228 120.200 0.090 0.000 2.235 393 E HA 0.600 4.950 4.350 0.000 0.000 0.252 393 E C -1.610 175.048 176.600 0.095 0.000 0.886 393 E CA -0.088 56.382 56.400 0.116 0.000 0.767 393 E CB 0.989 30.731 29.700 0.071 0.000 1.205 393 E HN 0.515 nan 8.360 nan 0.000 0.421 394 V N 2.810 122.815 119.914 0.152 0.000 2.495 394 V HA 0.687 4.807 4.120 0.000 0.000 0.298 394 V C 0.137 176.313 176.094 0.137 0.000 1.031 394 V CA -0.855 61.512 62.300 0.112 0.000 0.871 394 V CB 1.503 33.330 31.823 0.006 0.000 0.988 394 V HN 0.779 nan 8.190 nan 0.000 0.432 395 A N 3.669 126.547 122.820 0.097 0.000 2.310 395 A HA 0.759 5.079 4.320 0.000 0.000 0.299 395 A C -0.199 177.344 177.584 -0.068 0.000 1.147 395 A CA -0.343 51.672 52.037 -0.037 0.000 0.818 395 A CB 0.784 19.734 19.000 -0.083 0.000 1.096 395 A HN 0.906 nan 8.150 nan 0.000 0.495 396 E N 1.101 121.106 120.200 -0.326 0.000 2.314 396 E HA 0.699 5.049 4.350 0.000 0.000 0.272 396 E C -1.840 174.488 176.600 -0.454 0.000 0.884 396 E CA -0.519 55.591 56.400 -0.484 0.000 0.753 396 E CB 1.712 31.058 29.700 -0.589 0.000 1.213 396 E HN 0.676 nan 8.360 nan 0.000 0.432 397 I N 2.522 122.918 120.570 -0.291 0.000 2.775 397 I HA 0.278 4.448 4.170 0.000 0.000 0.295 397 I C -0.762 175.301 176.117 -0.090 0.000 1.287 397 I CA -0.522 60.721 61.300 -0.095 0.000 1.029 397 I CB 2.022 40.031 38.000 0.015 0.000 1.282 397 I HN 0.721 nan 8.210 nan 0.000 0.426 398 S N 5.277 120.963 115.700 -0.023 0.000 2.572 398 S HA 0.167 4.637 4.470 0.000 0.000 0.279 398 S C 0.920 175.564 174.600 0.073 0.000 1.341 398 S CA -0.066 58.099 58.200 -0.059 0.000 1.043 398 S CB 0.546 63.739 63.200 -0.012 0.000 0.887 398 S HN 0.694 nan 8.310 nan 0.000 0.516 399 Y N 1.432 121.734 120.300 0.002 0.000 2.165 399 Y HA -0.208 4.342 4.550 0.000 0.000 0.286 399 Y C 2.710 178.648 175.900 0.063 0.000 1.155 399 Y CA 1.435 59.550 58.100 0.025 0.000 1.164 399 Y CB -0.215 38.226 38.460 -0.032 0.000 0.978 399 Y HN 0.755 nan 8.280 nan 0.000 0.513 400 K N 0.740 121.257 120.400 0.195 0.000 2.044 400 K HA -0.258 4.062 4.320 0.000 0.000 0.210 400 K C 2.209 178.859 176.600 0.084 0.000 1.049 400 K CA 1.558 57.909 56.287 0.108 0.000 0.927 400 K CB -0.080 32.462 32.500 0.069 0.000 0.713 400 K HN -0.006 nan 8.250 nan 0.000 0.443 401 K N 0.440 120.895 120.400 0.091 0.000 2.057 401 K HA -0.112 4.208 4.320 0.000 0.000 0.206 401 K C 1.972 178.610 176.600 0.063 0.000 1.050 401 K CA 1.207 57.526 56.287 0.054 0.000 0.935 401 K CB -0.547 31.986 32.500 0.055 0.000 0.715 401 K HN 0.232 nan 8.250 nan 0.000 0.439 402 F N 1.662 121.617 119.950 0.008 0.000 2.126 402 F HA -0.213 4.315 4.527 0.000 0.000 0.299 402 F C 2.190 177.973 175.800 -0.028 0.000 1.096 402 F CA 1.443 59.450 58.000 0.011 0.000 1.255 402 F CB 0.116 39.156 39.000 0.066 0.000 0.997 402 F HN -0.011 nan 8.300 nan 0.000 0.479 403 R N -0.126 120.357 120.500 -0.028 0.000 2.120 403 R HA -0.175 4.165 4.340 0.000 0.000 0.234 403 R C 2.142 178.361 176.300 -0.135 0.000 1.123 403 R CA 1.625 57.653 56.100 -0.121 0.000 0.975 403 R CB -0.411 29.869 30.300 -0.033 0.000 0.866 403 R HN 0.485 nan 8.270 nan 0.000 0.446 404 Q N 0.334 120.076 119.800 -0.096 0.000 2.119 404 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 404 Q C 2.181 178.129 176.000 -0.087 0.000 0.972 404 Q CA 1.065 56.826 55.803 -0.071 0.000 0.847 404 Q CB -0.004 28.705 28.738 -0.048 0.000 0.903 404 Q HN 0.351 nan 8.270 nan 0.000 0.433 405 L N 0.321 121.435 121.223 -0.182 0.000 2.083 405 L HA -0.179 4.161 4.340 0.000 0.000 0.209 405 L C 2.286 179.129 176.870 -0.045 0.000 1.083 405 L CA 0.938 55.709 54.840 -0.115 0.000 0.752 405 L CB -0.536 41.274 42.059 -0.414 0.000 0.899 405 L HN 0.275 nan 8.230 nan 0.000 0.433 406 I N -0.221 120.172 120.570 -0.295 0.000 2.335 406 I HA -0.337 3.833 4.170 0.000 0.000 0.251 406 I C 2.599 178.665 176.117 -0.085 0.000 1.129 406 I CA 1.377 62.537 61.300 -0.234 0.000 1.402 406 I CB -0.322 37.504 38.000 -0.290 0.000 1.069 406 I HN 0.393 nan 8.210 nan 0.000 0.424 407 Q N 0.083 119.847 119.800 -0.059 0.000 2.046 407 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 407 Q C 2.446 178.440 176.000 -0.011 0.000 0.975 407 Q CA 1.427 57.213 55.803 -0.028 0.000 0.836 407 Q CB -0.213 28.513 28.738 -0.021 0.000 0.896 407 Q HN 0.355 nan 8.270 nan 0.000 0.428 408 V N 1.053 120.983 119.914 0.027 0.000 2.343 408 V HA -0.153 3.967 4.120 0.000 0.000 0.247 408 V C 0.726 176.775 176.094 -0.076 0.000 1.051 408 V CA 1.266 63.569 62.300 0.004 0.000 1.036 408 V CB -0.288 31.598 31.823 0.104 0.000 0.654 408 V HN 0.361 nan 8.190 nan 0.000 0.451 409 N N -0.548 118.140 118.700 -0.020 0.000 2.621 409 N HA 0.224 4.964 4.740 0.000 0.000 0.271 409 N C -2.034 173.480 175.510 0.005 0.000 1.181 409 N CA -1.562 51.452 53.050 -0.060 0.000 0.805 409 N CB 1.840 40.211 38.487 -0.193 0.000 1.351 409 N HN -0.024 nan 8.380 nan 0.000 0.539 410 P HA -0.055 nan 4.420 nan 0.000 0.225 410 P C 0.090 177.390 177.300 0.001 0.000 1.148 410 P CA 0.862 63.950 63.100 -0.020 0.000 0.779 410 P CB 0.573 32.261 31.700 -0.019 0.000 0.780 411 D N -0.064 120.344 120.400 0.014 0.000 2.221 411 D HA -0.152 4.488 4.640 0.000 0.000 0.204 411 D C 1.776 178.114 176.300 0.063 0.000 0.982 411 D CA 0.661 54.682 54.000 0.035 0.000 0.857 411 D CB -0.844 39.977 40.800 0.035 0.000 0.934 411 D HN 0.153 nan 8.370 nan 0.000 0.475 412 I N 0.193 120.807 120.570 0.073 0.000 2.394 412 I HA -0.118 4.052 4.170 0.000 0.000 0.251 412 I C 1.806 177.951 176.117 0.046 0.000 1.136 412 I CA 0.856 62.206 61.300 0.084 0.000 1.425 412 I CB -0.027 38.018 38.000 0.075 0.000 1.079 412 I HN 0.073 nan 8.210 nan 0.000 0.425 413 L N -1.014 120.213 121.223 0.007 0.000 2.131 413 L HA -0.160 4.180 4.340 0.000 0.000 0.206 413 L C 2.380 179.269 176.870 0.031 0.000 1.087 413 L CA 1.179 56.035 54.840 0.028 0.000 0.767 413 L CB -0.207 41.866 42.059 0.023 0.000 0.917 413 L HN 0.279 nan 8.230 nan 0.000 0.441 414 M N 0.070 119.689 119.600 0.031 0.000 2.108 414 M HA -0.229 4.251 4.480 0.000 0.000 0.261 414 M C 2.227 178.557 176.300 0.049 0.000 1.066 414 M CA 1.834 57.154 55.300 0.033 0.000 1.107 414 M CB -0.302 32.317 32.600 0.032 0.000 1.356 414 M HN 0.056 nan 8.290 nan 0.000 0.406 415 R N -0.901 119.645 120.500 0.077 0.000 2.075 415 R HA -0.116 4.224 4.340 0.000 0.000 0.232 415 R C 2.119 178.488 176.300 0.115 0.000 1.126 415 R CA 1.528 57.708 56.100 0.133 0.000 0.963 415 R CB -0.904 29.530 30.300 0.224 0.000 0.858 415 R HN 0.348 nan 8.270 nan 0.000 0.435 416 L N 0.849 122.051 121.223 -0.035 0.000 2.017 416 L HA -0.137 4.203 4.340 0.000 0.000 0.208 416 L C 1.980 178.831 176.870 -0.033 0.000 1.073 416 L CA 1.859 56.568 54.840 -0.218 0.000 0.745 416 L CB -0.452 41.346 42.059 -0.435 0.000 0.894 416 L HN -0.008 nan 8.230 nan 0.000 0.432 417 S N -0.152 115.549 115.700 0.002 0.000 2.382 417 S HA -0.130 4.340 4.470 0.000 0.000 0.228 417 S C 2.096 176.703 174.600 0.012 0.000 1.027 417 S CA 1.008 59.208 58.200 0.001 0.000 0.991 417 S CB -0.622 62.570 63.200 -0.013 0.000 0.823 417 S HN 0.676 nan 8.310 nan 0.000 0.469 418 A N 1.435 124.276 122.820 0.035 0.000 1.933 418 A HA -0.183 4.137 4.320 0.000 0.000 0.218 418 A C 2.112 179.730 177.584 0.056 0.000 1.175 418 A CA 1.376 53.440 52.037 0.045 0.000 0.628 418 A CB -0.561 18.477 19.000 0.063 0.000 0.814 418 A HN 0.544 nan 8.150 nan 0.000 0.444 419 Q N -1.060 118.790 119.800 0.083 0.000 2.119 419 Q HA -0.061 4.279 4.340 0.000 0.000 0.201 419 Q C 2.188 178.225 176.000 0.062 0.000 0.972 419 Q CA 1.447 57.307 55.803 0.095 0.000 0.847 419 Q CB -0.242 28.597 28.738 0.168 0.000 0.903 419 Q HN 0.704 nan 8.270 nan 0.000 0.433 420 M N -0.147 119.478 119.600 0.042 0.000 2.175 420 M HA -0.115 4.365 4.480 0.000 0.000 0.264 420 M C 2.329 178.631 176.300 0.004 0.000 1.063 420 M CA 1.256 56.568 55.300 0.020 0.000 1.119 420 M CB -0.295 32.304 32.600 -0.002 0.000 1.377 420 M HN 0.218 nan 8.290 nan 0.000 0.415 421 A N 0.384 123.205 122.820 0.002 0.000 1.898 421 A HA -0.184 4.136 4.320 0.000 0.000 0.216 421 A C 2.125 179.714 177.584 0.007 0.000 1.181 421 A CA 1.796 53.831 52.037 -0.004 0.000 0.620 421 A CB -0.562 18.436 19.000 -0.004 0.000 0.819 421 A HN 0.357 nan 8.150 nan 0.000 0.442 422 R N 0.145 120.656 120.500 0.019 0.000 2.081 422 R HA -0.069 4.271 4.340 0.000 0.000 0.235 422 R C 2.202 178.513 176.300 0.019 0.000 1.131 422 R CA 1.889 58.003 56.100 0.023 0.000 0.960 422 R CB -0.467 29.853 30.300 0.033 0.000 0.856 422 R HN 0.555 nan 8.270 nan 0.000 0.436 423 R N -0.345 120.168 120.500 0.021 0.000 2.120 423 R HA -0.106 4.234 4.340 0.000 0.000 0.234 423 R C 2.087 178.391 176.300 0.006 0.000 1.123 423 R CA 1.302 57.411 56.100 0.016 0.000 0.975 423 R CB -0.515 29.798 30.300 0.022 0.000 0.866 423 R HN 0.172 nan 8.270 nan 0.000 0.446 424 L N 1.251 122.475 121.223 0.002 0.000 2.072 424 L HA -0.138 4.202 4.340 0.000 0.000 0.205 424 L C 2.038 178.906 176.870 -0.002 0.000 1.079 424 L CA 1.720 56.556 54.840 -0.005 0.000 0.752 424 L CB -0.349 41.702 42.059 -0.013 0.000 0.906 424 L HN 0.113 nan 8.230 nan 0.000 0.436 425 Q N -1.370 118.432 119.800 0.002 0.000 2.050 425 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 425 Q C 2.154 178.159 176.000 0.008 0.000 0.980 425 Q CA 2.052 57.859 55.803 0.006 0.000 0.840 425 Q CB -0.249 28.495 28.738 0.010 0.000 0.898 425 Q HN 0.426 nan 8.270 nan 0.000 0.424 426 V N 0.350 120.269 119.914 0.009 0.000 2.358 426 V HA -0.238 3.882 4.120 0.000 0.000 0.246 426 V C 2.135 178.230 176.094 0.002 0.000 1.047 426 V CA 2.135 64.440 62.300 0.009 0.000 1.035 426 V CB -0.759 31.071 31.823 0.012 0.000 0.658 426 V HN 0.440 nan 8.190 nan 0.000 0.452 427 T N -0.432 114.120 114.554 -0.003 0.000 2.821 427 T HA -0.147 4.203 4.350 0.000 0.000 0.267 427 T C 2.130 176.822 174.700 -0.013 0.000 1.046 427 T CA 1.645 63.738 62.100 -0.011 0.000 1.139 427 T CB -0.229 68.631 68.868 -0.013 0.000 0.871 427 T HN 0.472 nan 8.240 nan 0.000 0.454 428 S N 1.034 116.729 115.700 -0.008 0.000 2.382 428 S HA -0.131 4.339 4.470 0.000 0.000 0.228 428 S C 2.030 176.630 174.600 -0.001 0.000 1.027 428 S CA 1.054 59.250 58.200 -0.007 0.000 0.991 428 S CB -0.270 62.929 63.200 -0.001 0.000 0.823 428 S HN 0.600 nan 8.310 nan 0.000 0.469 429 E N 1.259 121.465 120.200 0.009 0.000 2.058 429 E HA -0.205 4.145 4.350 0.000 0.000 0.194 429 E C 1.954 178.562 176.600 0.013 0.000 0.997 429 E CA 1.116 57.529 56.400 0.022 0.000 0.801 429 E CB -0.027 29.686 29.700 0.022 0.000 0.746 429 E HN 0.391 nan 8.360 nan 0.000 0.450 430 K N 0.031 120.430 120.400 -0.003 0.000 2.063 430 K HA -0.143 4.177 4.320 0.000 0.000 0.208 430 K C 2.195 178.772 176.600 -0.038 0.000 1.048 430 K CA 1.367 57.645 56.287 -0.015 0.000 0.928 430 K CB -0.131 32.356 32.500 -0.023 0.000 0.713 430 K HN 0.072 nan 8.250 nan 0.000 0.442 431 V N 0.996 120.880 119.914 -0.050 0.000 2.282 431 V HA -0.257 3.863 4.120 0.000 0.000 0.249 431 V C 2.418 178.417 176.094 -0.159 0.000 1.057 431 V CA 2.260 64.506 62.300 -0.091 0.000 1.032 431 V CB -1.122 30.654 31.823 -0.078 0.000 0.645 431 V HN 0.528 nan 8.190 nan 0.000 0.447 432 G N -0.069 108.668 108.800 -0.106 0.000 2.491 432 G HA2 -0.337 3.623 3.960 0.000 0.000 0.218 432 G HA3 -0.337 3.623 3.960 0.000 0.000 0.218 432 G C 1.365 176.181 174.900 -0.141 0.000 1.180 432 G CA 1.412 46.435 45.100 -0.128 0.000 0.774 432 G HN 0.639 nan 8.290 nan 0.000 0.562 433 N N 0.186 118.891 118.700 0.009 0.000 2.084 433 N HA -0.014 4.726 4.740 0.000 0.000 0.190 433 N C 2.214 177.708 175.510 -0.027 0.000 1.030 433 N CA 0.826 53.905 53.050 0.049 0.000 0.849 433 N CB -0.218 38.297 38.487 0.046 0.000 1.012 433 N HN 0.236 nan 8.380 nan 0.000 0.423 434 L N 0.410 121.585 121.223 -0.080 0.000 2.131 434 L HA -0.118 4.222 4.340 0.000 0.000 0.210 434 L C 2.413 179.202 176.870 -0.136 0.000 1.092 434 L CA 0.818 55.608 54.840 -0.085 0.000 0.759 434 L CB -0.528 41.483 42.059 -0.080 0.000 0.903 434 L HN 0.276 nan 8.230 nan 0.000 0.435 435 A N -0.380 122.269 122.820 -0.285 0.000 1.930 435 A HA -0.093 4.227 4.320 0.000 0.000 0.215 435 A C 1.849 179.247 177.584 -0.309 0.000 1.176 435 A CA 1.017 52.820 52.037 -0.390 0.000 0.632 435 A CB -0.415 18.191 19.000 -0.657 0.000 0.819 435 A HN 0.294 nan 8.150 nan 0.000 0.445 436 F N -0.675 119.274 119.950 -0.002 0.000 2.416 436 F HA 0.275 4.802 4.527 -0.000 0.000 0.296 436 F C 0.311 176.110 175.800 -0.002 0.000 1.099 436 F CA -0.339 57.660 58.000 -0.002 0.000 1.427 436 F CB -0.294 38.705 39.000 -0.001 0.000 1.079 436 F HN -0.020 nan 8.300 nan 0.000 0.536 437 L N 0.708 122.017 121.223 0.142 0.000 2.334 437 L HA 0.301 4.641 4.340 0.000 0.000 0.273 437 L C 0.089 176.984 176.870 0.042 0.000 1.013 437 L CA -1.289 53.603 54.840 0.086 0.000 0.816 437 L CB 0.866 42.968 42.059 0.072 0.000 1.278 437 L HN 0.015 nan 8.230 nan 0.000 0.431 438 D N 0.697 121.117 120.400 0.034 0.000 2.478 438 D HA 0.071 4.711 4.640 0.000 0.000 0.269 438 D C 1.183 177.490 176.300 0.011 0.000 1.232 438 D CA -0.539 53.472 54.000 0.018 0.000 1.059 438 D CB 0.711 41.521 40.800 0.017 0.000 1.104 438 D HN 0.200 nan 8.370 nan 0.000 0.566 439 V N 0.238 120.154 119.914 0.004 0.000 2.324 439 V HA -0.276 3.844 4.120 0.000 0.000 0.250 439 V C 2.072 178.167 176.094 0.001 0.000 1.060 439 V CA 2.937 65.237 62.300 -0.000 0.000 1.042 439 V CB -0.805 31.016 31.823 -0.004 0.000 0.650 439 V HN 0.752 nan 8.190 nan 0.000 0.450 440 T N 0.098 114.654 114.554 0.004 0.000 2.708 440 T HA -0.073 4.277 4.350 0.000 0.000 0.266 440 T C 1.706 176.410 174.700 0.007 0.000 1.037 440 T CA 1.541 63.643 62.100 0.004 0.000 1.146 440 T CB -0.832 68.040 68.868 0.006 0.000 0.865 440 T HN 0.674 nan 8.240 nan 0.000 0.435 441 G N 0.901 109.709 108.800 0.013 0.000 2.422 441 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 441 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 441 G C 1.751 176.661 174.900 0.017 0.000 1.140 441 G CA 0.466 45.577 45.100 0.019 0.000 0.775 441 G HN 0.352 nan 8.290 nan 0.000 0.545 442 R N -0.104 120.404 120.500 0.014 0.000 2.081 442 R HA 0.108 4.448 4.340 0.000 0.000 0.235 442 R C 2.564 178.865 176.300 0.003 0.000 1.131 442 R CA 1.019 57.125 56.100 0.009 0.000 0.960 442 R CB -0.332 29.969 30.300 0.003 0.000 0.856 442 R HN 0.405 nan 8.270 nan 0.000 0.436 443 I N -0.121 120.447 120.570 -0.002 0.000 2.252 443 I HA -0.226 3.944 4.170 0.000 0.000 0.245 443 I C 2.381 178.492 176.117 -0.010 0.000 1.102 443 I CA 1.153 62.448 61.300 -0.008 0.000 1.385 443 I CB -0.405 37.587 38.000 -0.012 0.000 1.064 443 I HN 0.228 nan 8.210 nan 0.000 0.414 444 A N 0.195 123.011 122.820 -0.006 0.000 1.877 444 A HA -0.288 4.032 4.320 0.000 0.000 0.216 444 A C 2.337 179.919 177.584 -0.003 0.000 1.186 444 A CA 1.820 53.853 52.037 -0.007 0.000 0.620 444 A CB -0.764 18.236 19.000 0.001 0.000 0.822 444 A HN 0.491 nan 8.150 nan 0.000 0.443 445 Q N -0.877 118.926 119.800 0.005 0.000 2.124 445 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 445 Q C 1.988 177.991 176.000 0.006 0.000 0.977 445 Q CA 1.933 57.742 55.803 0.010 0.000 0.850 445 Q CB -0.252 28.498 28.738 0.020 0.000 0.901 445 Q HN 0.618 nan 8.270 nan 0.000 0.429 446 T N 1.473 116.028 114.554 0.002 0.000 2.746 446 T HA -0.114 4.236 4.350 0.000 0.000 0.267 446 T C 1.826 176.522 174.700 -0.007 0.000 1.039 446 T CA 1.194 63.295 62.100 0.000 0.000 1.142 446 T CB -0.178 68.689 68.868 -0.002 0.000 0.866 446 T HN 0.260 nan 8.240 nan 0.000 0.444 447 L N 0.186 121.399 121.223 -0.017 0.000 2.083 447 L HA -0.087 4.253 4.340 0.000 0.000 0.209 447 L C 2.372 179.226 176.870 -0.026 0.000 1.083 447 L CA 0.737 55.558 54.840 -0.032 0.000 0.752 447 L CB -0.579 41.452 42.059 -0.048 0.000 0.899 447 L HN 0.209 nan 8.230 nan 0.000 0.433 448 L N -0.122 121.092 121.223 -0.014 0.000 2.027 448 L HA -0.184 4.156 4.340 0.000 0.000 0.206 448 L C 2.134 179.003 176.870 -0.001 0.000 1.074 448 L CA 1.877 56.713 54.840 -0.006 0.000 0.745 448 L CB -0.965 41.095 42.059 0.002 0.000 0.898 448 L HN 0.267 nan 8.230 nan 0.000 0.433 449 N N -0.931 117.771 118.700 0.003 0.000 2.120 449 N HA -0.165 4.575 4.740 0.000 0.000 0.188 449 N C 1.882 177.395 175.510 0.005 0.000 1.024 449 N CA 0.821 53.876 53.050 0.008 0.000 0.852 449 N CB -0.163 38.332 38.487 0.014 0.000 1.003 449 N HN 0.230 nan 8.380 nan 0.000 0.424 450 L N 0.715 121.938 121.223 -0.000 0.000 2.046 450 L HA -0.160 4.180 4.340 0.000 0.000 0.208 450 L C 2.516 179.381 176.870 -0.009 0.000 1.077 450 L CA 0.962 55.799 54.840 -0.005 0.000 0.747 450 L CB -0.503 41.547 42.059 -0.014 0.000 0.896 450 L HN 0.234 nan 8.230 nan 0.000 0.432 451 A N -0.163 122.649 122.820 -0.013 0.000 1.972 451 A HA -0.194 4.126 4.320 0.000 0.000 0.219 451 A C 2.227 179.812 177.584 0.001 0.000 1.169 451 A CA 1.471 53.501 52.037 -0.011 0.000 0.635 451 A CB -0.298 18.693 19.000 -0.015 0.000 0.810 451 A HN 0.343 nan 8.150 nan 0.000 0.446 452 K N -0.191 120.211 120.400 0.004 0.000 2.432 452 K HA 0.033 4.353 4.320 0.000 0.000 0.196 452 K C 0.483 177.088 176.600 0.008 0.000 1.038 452 K CA 0.095 56.387 56.287 0.009 0.000 0.986 452 K CB 0.071 32.577 32.500 0.010 0.000 0.782 452 K HN 0.619 nan 8.250 nan 0.000 0.485 453 Q N 0.338 120.141 119.800 0.006 0.000 2.417 453 Q HA 0.023 4.363 4.340 0.000 0.000 0.241 453 Q C -1.858 174.144 176.000 0.003 0.000 1.008 453 Q CA -1.547 54.258 55.803 0.005 0.000 0.901 453 Q CB 0.512 29.251 28.738 0.002 0.000 1.259 453 Q HN -0.122 nan 8.270 nan 0.000 0.489 454 P HA -0.203 nan 4.420 nan 0.000 0.215 454 P C 0.177 177.477 177.300 -0.000 0.000 1.153 454 P CA 1.532 64.634 63.100 0.002 0.000 0.853 454 P CB 0.111 31.812 31.700 0.001 0.000 0.788 455 D N -0.757 119.639 120.400 -0.006 0.000 2.371 455 D HA 0.020 4.660 4.640 0.000 0.000 0.221 455 D C 0.543 176.840 176.300 -0.006 0.000 0.986 455 D CA 0.120 54.114 54.000 -0.009 0.000 0.899 455 D CB -0.978 39.811 40.800 -0.020 0.000 0.902 455 D HN 0.076 nan 8.370 nan 0.000 0.530 456 A N 0.560 123.378 122.820 -0.003 0.000 2.451 456 A HA 0.358 4.678 4.320 0.000 0.000 0.266 456 A C 0.370 177.961 177.584 0.012 0.000 1.119 456 A CA -0.344 51.693 52.037 0.000 0.000 0.786 456 A CB -0.186 18.814 19.000 -0.001 0.000 1.061 456 A HN 0.204 nan 8.150 nan 0.000 0.503 457 M N 1.693 121.304 119.600 0.018 0.000 2.241 457 M HA 0.193 4.673 4.480 0.000 0.000 0.335 457 M C 0.495 176.829 176.300 0.057 0.000 1.122 457 M CA 0.293 55.614 55.300 0.035 0.000 1.164 457 M CB 0.747 33.373 32.600 0.044 0.000 1.459 457 M HN 0.663 nan 8.290 nan 0.000 0.461 458 T N 0.462 115.052 114.554 0.061 0.000 2.869 458 T HA 0.247 4.597 4.350 0.000 0.000 0.295 458 T C -0.828 173.946 174.700 0.124 0.000 0.987 458 T CA -0.167 61.979 62.100 0.077 0.000 1.109 458 T CB 0.253 69.149 68.868 0.046 0.000 0.932 458 T HN 0.527 nan 8.240 nan 0.000 0.518 459 H N 2.224 121.316 119.070 0.036 0.000 2.690 459 H HA 0.387 4.943 4.556 -0.000 0.000 0.368 459 H C -1.963 173.400 175.328 0.058 0.000 1.150 459 H CA -1.982 54.096 56.048 0.051 0.000 1.174 459 H CB 1.812 31.612 29.762 0.064 0.000 1.684 459 H HN 0.264 nan 8.280 nan 0.000 0.538 460 P HA -0.160 nan 4.420 nan 0.000 0.217 460 P C 0.023 177.326 177.300 0.005 0.000 1.151 460 P CA 1.583 64.559 63.100 -0.207 0.000 0.849 460 P CB 0.319 31.829 31.700 -0.317 0.000 0.787 461 D N -2.002 118.532 120.400 0.223 0.000 2.402 461 D HA 0.262 4.902 4.640 0.000 0.000 0.216 461 D C 1.274 177.775 176.300 0.335 0.000 1.128 461 D CA 0.576 54.754 54.000 0.296 0.000 0.833 461 D CB 1.071 42.086 40.800 0.359 0.000 0.971 461 D HN 0.202 nan 8.370 nan 0.000 0.503 462 G N 0.470 109.441 108.800 0.285 0.000 2.451 462 G HA2 0.058 4.018 3.960 0.000 0.000 0.083 462 G HA3 0.058 4.018 3.960 0.000 0.000 0.083 462 G C -1.310 173.688 174.900 0.163 0.000 1.107 462 G CA -0.631 44.587 45.100 0.197 0.000 1.117 462 G HN -0.029 nan 8.290 nan 0.000 0.454 463 M N 1.186 120.845 119.600 0.097 0.000 2.395 463 M HA 0.554 5.034 4.480 0.000 0.000 0.307 463 M C -0.566 175.727 176.300 -0.011 0.000 1.091 463 M CA -0.579 54.757 55.300 0.059 0.000 0.919 463 M CB 1.506 34.123 32.600 0.028 0.000 1.662 463 M HN 0.695 nan 8.290 nan 0.000 0.440 464 Q N 4.072 123.875 119.800 0.005 0.000 2.316 464 Q HA 0.800 5.140 4.340 0.000 0.000 0.264 464 Q C -1.477 174.494 176.000 -0.048 0.000 0.987 464 Q CA -0.546 55.218 55.803 -0.064 0.000 0.852 464 Q CB 1.909 30.641 28.738 -0.010 0.000 1.287 464 Q HN 0.828 nan 8.270 nan 0.000 0.448 465 I N -0.324 120.195 120.570 -0.084 0.000 2.785 465 I HA 0.617 4.787 4.170 0.000 0.000 0.302 465 I C -1.358 174.713 176.117 -0.076 0.000 1.069 465 I CA -1.128 60.133 61.300 -0.065 0.000 1.045 465 I CB 2.348 40.310 38.000 -0.063 0.000 1.236 465 I HN 0.403 nan 8.210 nan 0.000 0.429 466 K N 5.495 125.862 120.400 -0.055 0.000 2.274 466 K HA 0.781 5.101 4.320 0.000 0.000 0.262 466 K C -1.282 175.289 176.600 -0.048 0.000 0.961 466 K CA -0.645 55.609 56.287 -0.054 0.000 0.833 466 K CB 2.400 34.878 32.500 -0.037 0.000 1.102 466 K HN 0.693 nan 8.250 nan 0.000 0.436 467 I N 1.413 121.952 120.570 -0.052 0.000 2.746 467 I HA 0.064 4.234 4.170 0.000 0.000 0.290 467 I C -0.633 175.461 176.117 -0.040 0.000 1.600 467 I CA -0.391 60.886 61.300 -0.039 0.000 1.019 467 I CB 2.176 40.157 38.000 -0.032 0.000 1.426 467 I HN 0.728 nan 8.210 nan 0.000 0.460 468 T N 2.531 117.068 114.554 -0.028 0.000 2.882 468 T HA 0.384 4.734 4.350 0.000 0.000 0.287 468 T C 1.011 175.696 174.700 -0.025 0.000 1.014 468 T CA -0.291 61.794 62.100 -0.026 0.000 1.049 468 T CB 1.378 70.235 68.868 -0.019 0.000 1.001 468 T HN 0.736 nan 8.240 nan 0.000 0.525 469 R N 0.157 120.641 120.500 -0.027 0.000 2.152 469 R HA -0.081 4.259 4.340 0.000 0.000 0.232 469 R C 2.633 178.921 176.300 -0.020 0.000 1.117 469 R CA 1.506 57.590 56.100 -0.026 0.000 0.981 469 R CB -0.268 30.016 30.300 -0.026 0.000 0.870 469 R HN 0.833 nan 8.270 nan 0.000 0.451 470 Q N 0.771 120.561 119.800 -0.017 0.000 2.137 470 Q HA -0.141 4.199 4.340 0.000 0.000 0.198 470 Q C 1.370 177.365 176.000 -0.008 0.000 0.960 470 Q CA 1.280 57.074 55.803 -0.016 0.000 0.847 470 Q CB 0.263 28.991 28.738 -0.017 0.000 0.915 470 Q HN 0.401 nan 8.270 nan 0.000 0.448 471 E N 0.292 120.493 120.200 0.002 0.000 2.106 471 E HA -0.151 4.199 4.350 0.000 0.000 0.192 471 E C 1.982 178.592 176.600 0.017 0.000 0.984 471 E CA 1.084 57.498 56.400 0.024 0.000 0.806 471 E CB -0.010 29.712 29.700 0.038 0.000 0.750 471 E HN 0.444 nan 8.360 nan 0.000 0.458 472 I N 0.895 121.466 120.570 0.001 0.000 2.226 472 I HA -0.184 3.986 4.170 0.000 0.000 0.245 472 I C 2.564 178.674 176.117 -0.012 0.000 1.100 472 I CA 1.184 62.480 61.300 -0.006 0.000 1.374 472 I CB -0.545 37.445 38.000 -0.017 0.000 1.057 472 I HN 0.162 nan 8.210 nan 0.000 0.413 473 G N -0.014 108.776 108.800 -0.016 0.000 2.422 473 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 473 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 473 G C 1.575 176.459 174.900 -0.026 0.000 1.146 473 G CA 0.403 45.491 45.100 -0.021 0.000 0.769 473 G HN 0.413 nan 8.290 nan 0.000 0.547 474 Q N -0.399 119.386 119.800 -0.025 0.000 2.224 474 Q HA 0.060 4.400 4.340 0.000 0.000 0.203 474 Q C 2.543 178.514 176.000 -0.049 0.000 0.970 474 Q CA 0.674 56.454 55.803 -0.039 0.000 0.865 474 Q CB -0.103 28.614 28.738 -0.034 0.000 0.922 474 Q HN 0.553 nan 8.270 nan 0.000 0.445 475 I N 0.023 120.573 120.570 -0.033 0.000 2.333 475 I HA -0.163 4.007 4.170 0.000 0.000 0.246 475 I C 2.155 178.253 176.117 -0.033 0.000 1.106 475 I CA 0.858 62.136 61.300 -0.037 0.000 1.411 475 I CB -0.096 37.899 38.000 -0.008 0.000 1.082 475 I HN 0.112 nan 8.210 nan 0.000 0.420 476 V N -1.712 118.187 119.914 -0.025 0.000 3.506 476 V HA 0.437 4.557 4.120 0.000 0.000 0.263 476 V C 1.278 177.357 176.094 -0.025 0.000 1.203 476 V CA 0.442 62.729 62.300 -0.022 0.000 1.133 476 V CB -0.413 31.401 31.823 -0.015 0.000 0.802 476 V HN 0.529 nan 8.190 nan 0.000 0.459 477 G N 0.666 109.449 108.800 -0.029 0.000 2.248 477 G HA2 -0.202 3.759 3.960 0.000 0.000 0.252 477 G HA3 -0.202 3.759 3.960 0.000 0.000 0.252 477 G C 0.016 174.901 174.900 -0.025 0.000 1.085 477 G CA 0.378 45.461 45.100 -0.029 0.000 0.845 477 G HN 1.720 nan 8.290 nan 0.000 0.494 478 C N -1.169 118.116 119.300 -0.025 0.000 3.213 478 C HA 0.975 5.435 4.460 0.000 0.000 0.319 478 C C 0.978 175.953 174.990 -0.024 0.000 1.386 478 C CA -0.068 58.937 59.018 -0.022 0.000 1.494 478 C CB 1.433 29.162 27.740 -0.018 0.000 1.905 478 C HN 1.684 nan 8.230 nan 0.000 0.456 479 S N 0.489 116.176 115.700 -0.022 0.000 2.614 479 S HA 0.324 4.794 4.470 0.000 0.000 0.265 479 S C 1.071 175.659 174.600 -0.021 0.000 1.303 479 S CA -0.016 58.170 58.200 -0.024 0.000 1.000 479 S CB 0.526 63.713 63.200 -0.021 0.000 0.935 479 S HN 1.081 nan 8.310 nan 0.000 0.551 480 R N 0.570 121.056 120.500 -0.022 0.000 2.148 480 R HA -0.008 4.332 4.340 0.000 0.000 0.227 480 R C 1.373 177.662 176.300 -0.018 0.000 1.103 480 R CA 1.385 57.473 56.100 -0.020 0.000 0.983 480 R CB -0.636 29.652 30.300 -0.021 0.000 0.874 480 R HN 0.654 nan 8.270 nan 0.000 0.451 481 E N 0.846 121.036 120.200 -0.016 0.000 2.106 481 E HA -0.090 4.260 4.350 0.000 0.000 0.192 481 E C 1.868 178.460 176.600 -0.013 0.000 0.984 481 E CA 1.907 58.298 56.400 -0.014 0.000 0.806 481 E CB -0.244 29.449 29.700 -0.012 0.000 0.750 481 E HN 0.315 nan 8.360 nan 0.000 0.458 482 T N 0.211 114.757 114.554 -0.014 0.000 2.746 482 T HA -0.111 4.239 4.350 0.000 0.000 0.267 482 T C 1.982 176.673 174.700 -0.013 0.000 1.039 482 T CA 1.125 63.218 62.100 -0.012 0.000 1.142 482 T CB -0.243 68.618 68.868 -0.013 0.000 0.866 482 T HN -0.024 nan 8.240 nan 0.000 0.444 483 V N 1.428 121.332 119.914 -0.016 0.000 2.407 483 V HA -0.106 4.014 4.120 0.000 0.000 0.248 483 V C 2.832 178.914 176.094 -0.020 0.000 1.055 483 V CA 1.917 64.206 62.300 -0.019 0.000 1.049 483 V CB -1.350 30.461 31.823 -0.021 0.000 0.662 483 V HN 0.587 nan 8.190 nan 0.000 0.455 484 G N -0.095 108.695 108.800 -0.018 0.000 2.421 484 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 484 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 484 G C 1.742 176.634 174.900 -0.013 0.000 1.171 484 G CA 0.692 45.783 45.100 -0.016 0.000 0.775 484 G HN 0.429 nan 8.290 nan 0.000 0.543 485 R N -0.318 120.176 120.500 -0.010 0.000 2.073 485 R HA -0.029 4.311 4.340 0.000 0.000 0.234 485 R C 2.549 178.845 176.300 -0.007 0.000 1.134 485 R CA 1.263 57.359 56.100 -0.007 0.000 0.952 485 R CB -0.491 29.805 30.300 -0.005 0.000 0.850 485 R HN 0.335 nan 8.270 nan 0.000 0.433 486 I N 0.587 121.152 120.570 -0.009 0.000 2.286 486 I HA -0.237 3.933 4.170 0.000 0.000 0.248 486 I C 2.022 178.131 176.117 -0.013 0.000 1.115 486 I CA 1.094 62.388 61.300 -0.009 0.000 1.392 486 I CB -0.252 37.742 38.000 -0.010 0.000 1.065 486 I HN 0.039 nan 8.210 nan 0.000 0.418 487 L N 0.167 121.378 121.223 -0.020 0.000 2.083 487 L HA -0.195 4.146 4.340 0.000 0.000 0.209 487 L C 2.416 179.274 176.870 -0.021 0.000 1.083 487 L CA 1.697 56.519 54.840 -0.029 0.000 0.752 487 L CB -1.045 40.990 42.059 -0.040 0.000 0.899 487 L HN 0.175 nan 8.230 nan 0.000 0.433 488 K N -0.332 120.061 120.400 -0.012 0.000 2.026 488 K HA -0.206 4.114 4.320 0.000 0.000 0.208 488 K C 2.183 178.786 176.600 0.004 0.000 1.048 488 K CA 1.862 58.148 56.287 -0.002 0.000 0.929 488 K CB -0.310 32.190 32.500 0.000 0.000 0.713 488 K HN 0.299 nan 8.250 nan 0.000 0.439 489 M N 0.404 120.005 119.600 0.002 0.000 2.108 489 M HA -0.205 4.275 4.480 0.000 0.000 0.261 489 M C 1.748 178.054 176.300 0.011 0.000 1.066 489 M CA 1.351 56.655 55.300 0.007 0.000 1.107 489 M CB -0.037 32.566 32.600 0.005 0.000 1.356 489 M HN 0.026 nan 8.290 nan 0.000 0.406 490 L N 0.760 121.985 121.223 0.003 0.000 2.191 490 L HA -0.141 4.199 4.340 0.000 0.000 0.212 490 L C 2.289 179.170 176.870 0.017 0.000 1.103 490 L CA 1.801 56.644 54.840 0.005 0.000 0.769 490 L CB -1.077 40.974 42.059 -0.014 0.000 0.908 490 L HN 0.456 nan 8.230 nan 0.000 0.438 491 E N -0.714 119.495 120.200 0.015 0.000 2.107 491 E HA -0.191 4.159 4.350 0.000 0.000 0.191 491 E C 1.441 178.079 176.600 0.063 0.000 0.982 491 E CA 0.948 57.371 56.400 0.039 0.000 0.809 491 E CB 0.197 29.914 29.700 0.028 0.000 0.756 491 E HN 0.410 nan 8.360 nan 0.000 0.459 492 D N 0.391 120.817 120.400 0.042 0.000 2.219 492 D HA -0.123 4.517 4.640 0.000 0.000 0.205 492 D C 1.201 177.527 176.300 0.043 0.000 0.970 492 D CA 0.840 54.864 54.000 0.040 0.000 0.851 492 D CB -0.036 40.780 40.800 0.027 0.000 0.943 492 D HN 0.290 nan 8.370 nan 0.000 0.488 493 Q N -0.093 119.734 119.800 0.045 0.000 2.365 493 Q HA 0.094 4.435 4.340 0.000 0.000 0.203 493 Q C -0.365 175.676 176.000 0.069 0.000 0.929 493 Q CA -0.134 55.697 55.803 0.046 0.000 0.948 493 Q CB -0.056 28.704 28.738 0.036 0.000 1.043 493 Q HN 0.234 nan 8.270 nan 0.000 0.505 494 N N -0.860 117.900 118.700 0.100 0.000 2.747 494 N HA -0.192 4.548 4.740 0.000 0.000 0.249 494 N C -0.101 175.567 175.510 0.264 0.000 1.107 494 N CA 0.080 53.228 53.050 0.164 0.000 0.707 494 N CB -0.639 37.893 38.487 0.076 0.000 1.054 494 N HN 0.139 nan 8.380 nan 0.000 0.555 495 L N -0.366 120.974 121.223 0.196 0.000 2.357 495 L HA 0.432 4.772 4.340 0.000 0.000 0.211 495 L C 1.076 177.965 176.870 0.031 0.000 1.075 495 L CA 1.091 56.024 54.840 0.156 0.000 0.830 495 L CB -0.130 41.963 42.059 0.057 0.000 0.996 495 L HN 0.465 nan 8.230 nan 0.000 0.467 496 I N -5.853 114.649 120.570 -0.114 0.000 3.354 496 I HA 0.627 4.797 4.170 0.000 0.000 0.316 496 I C -0.487 175.382 176.117 -0.413 0.000 1.182 496 I CA -0.799 60.225 61.300 -0.461 0.000 0.942 496 I CB 2.185 40.028 38.000 -0.262 0.000 1.299 496 I HN -0.275 nan 8.210 nan 0.000 0.473 497 S N 1.433 116.867 115.700 -0.444 0.000 2.776 497 S HA 0.805 5.275 4.470 0.000 0.000 0.284 497 S C -0.902 173.579 174.600 -0.199 0.000 1.160 497 S CA -0.284 57.829 58.200 -0.146 0.000 1.051 497 S CB 1.018 64.222 63.200 0.006 0.000 1.037 497 S HN 1.018 nan 8.310 nan 0.000 0.485 498 A N 4.834 127.585 122.820 -0.114 0.000 2.288 498 A HA 0.782 5.102 4.320 0.000 0.000 0.320 498 A C -0.595 176.933 177.584 -0.093 0.000 1.217 498 A CA -0.607 51.303 52.037 -0.211 0.000 0.840 498 A CB 0.495 19.418 19.000 -0.128 0.000 1.179 498 A HN 0.970 nan 8.150 nan 0.000 0.504 499 H N 1.737 120.782 119.070 -0.043 0.000 3.277 499 H HA 0.550 5.106 4.556 -0.000 0.000 0.329 499 H C 0.446 175.760 175.328 -0.023 0.000 1.034 499 H CA -0.391 55.643 56.048 -0.024 0.000 1.530 499 H CB 0.128 29.882 29.762 -0.013 0.000 1.837 499 H HN 1.716 nan 8.280 nan 0.000 0.493 500 G N 4.244 113.068 108.800 0.039 0.000 2.528 500 G HA2 -0.379 3.582 3.960 0.000 0.000 0.262 500 G HA3 -0.379 3.582 3.960 0.000 0.000 0.262 500 G C 0.888 175.764 174.900 -0.039 0.000 1.200 500 G CA 0.380 45.488 45.100 0.012 0.000 0.951 500 G HN 0.747 nan 8.290 nan 0.000 0.566 501 K N 0.687 121.067 120.400 -0.034 0.000 2.487 501 K HA 0.158 4.478 4.320 0.000 0.000 0.192 501 K C 0.635 177.183 176.600 -0.087 0.000 1.027 501 K CA 1.233 57.489 56.287 -0.052 0.000 1.054 501 K CB -0.273 32.208 32.500 -0.031 0.000 0.824 501 K HN 0.483 nan 8.250 nan 0.000 0.510 502 T N 2.481 116.958 114.554 -0.128 0.000 2.795 502 T HA 0.539 4.889 4.350 0.000 0.000 0.282 502 T C -0.131 174.335 174.700 -0.390 0.000 0.980 502 T CA -0.474 61.505 62.100 -0.201 0.000 1.012 502 T CB 1.222 70.013 68.868 -0.127 0.000 0.936 502 T HN 0.084 nan 8.240 nan 0.000 0.457 503 I N 2.942 123.324 120.570 -0.312 0.000 2.447 503 I HA 0.365 4.535 4.170 0.000 0.000 0.287 503 I C -0.601 175.316 176.117 -0.333 0.000 1.023 503 I CA -1.097 59.996 61.300 -0.344 0.000 1.083 503 I CB 2.061 39.924 38.000 -0.227 0.000 1.245 503 I HN 0.268 nan 8.210 nan 0.000 0.434 504 V N 7.126 126.789 119.914 -0.419 0.000 2.383 504 V HA 0.281 4.401 4.120 0.000 0.000 0.275 504 V C 0.090 175.878 176.094 -0.511 0.000 1.036 504 V CA -0.620 61.405 62.300 -0.458 0.000 0.889 504 V CB 1.708 33.193 31.823 -0.563 0.000 0.985 504 V HN 0.386 nan 8.190 nan 0.000 0.459 505 V N 6.082 125.797 119.914 -0.330 0.000 2.350 505 V HA 0.335 4.455 4.120 0.000 0.000 0.276 505 V C -0.430 175.586 176.094 -0.130 0.000 1.028 505 V CA -0.820 61.326 62.300 -0.257 0.000 0.860 505 V CB 0.590 32.341 31.823 -0.120 0.000 0.990 505 V HN 0.657 nan 8.190 nan 0.000 0.453 506 Y N 3.208 123.507 120.300 -0.002 0.000 2.425 506 Y HA 0.502 5.052 4.550 -0.000 0.000 0.331 506 Y C 1.229 177.143 175.900 0.023 0.000 1.157 506 Y CA 0.838 58.951 58.100 0.021 0.000 1.372 506 Y CB 0.153 38.627 38.460 0.022 0.000 1.253 506 Y HN 1.001 nan 8.280 nan 0.000 0.536 507 G N 0.000 108.934 108.800 0.223 0.000 5.446 507 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 507 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 507 G CA 0.000 45.173 45.100 0.121 0.000 0.502 507 G HN 0.000 nan 8.290 nan 0.000 0.925