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 3ggl_1_A DATA FIRST_RESID 280 DATA SEQUENCE DTYTGFCIIK EGTKISKSGW EVLSFTTQEA SGEGAGNGLA KCLIDGDTET DATA SEQUENCE FWHAKWQGGS DPLPYDIVID XKQNIQIAQV ELLPRGRGSN NPIKVVEFAA DATA SEQUENCE SEDNVNWTPI GRFGFTNQDA ALEYYVKSIK ARYIRLTIPD DGGNSTVAAI DATA SEQUENCE RELDVKGTII N 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 280 D HA 0.000 nan 4.640 nan 0.000 0.175 280 D C 0.000 176.341 176.300 0.068 0.000 2.045 280 D CA 0.000 54.025 54.000 0.041 0.000 0.868 280 D CB 0.000 40.823 40.800 0.038 0.000 0.688 281 T N -0.514 114.060 114.554 0.034 0.000 2.754 281 T HA 0.622 4.972 4.350 0.000 0.000 0.286 281 T C -0.282 174.468 174.700 0.084 0.000 0.997 281 T CA 0.172 62.268 62.100 -0.006 0.000 0.982 281 T CB 0.638 69.459 68.868 -0.077 0.000 1.027 281 T HN 0.508 nan 8.240 nan 0.000 0.529 282 Y N -2.273 118.022 120.300 -0.009 0.000 2.725 282 Y HA 0.640 5.191 4.550 0.002 0.000 0.333 282 Y C -0.620 175.267 175.900 -0.021 0.000 1.242 282 Y CA -1.241 56.848 58.100 -0.018 0.000 1.059 282 Y CB 1.164 39.609 38.460 -0.026 0.000 1.306 282 Y HN 0.736 nan 8.280 nan 0.000 0.454 283 T N 1.278 115.971 114.554 0.231 0.000 2.770 283 T HA 0.739 5.089 4.350 0.000 0.000 0.297 283 T C -0.228 174.566 174.700 0.156 0.000 0.997 283 T CA 0.341 62.501 62.100 0.100 0.000 0.949 283 T CB -0.404 68.491 68.868 0.046 0.000 0.941 283 T HN 1.258 nan 8.240 nan 0.000 0.457 284 G N 3.530 112.391 108.800 0.101 0.000 2.818 284 G HA2 0.680 4.641 3.960 0.000 0.000 0.286 284 G HA3 0.680 4.641 3.960 0.000 0.000 0.286 284 G C -1.091 173.818 174.900 0.015 0.000 1.364 284 G CA -0.803 44.339 45.100 0.069 0.000 0.938 284 G HN 0.538 nan 8.290 nan 0.000 0.490 285 F N -1.048 118.972 119.950 0.117 0.000 2.408 285 F HA 0.672 5.198 4.527 -0.000 0.000 0.303 285 F C 0.892 176.732 175.800 0.066 0.000 1.268 285 F CA -1.093 56.954 58.000 0.077 0.000 1.218 285 F CB 1.011 40.048 39.000 0.062 0.000 1.283 285 F HN 0.478 nan 8.300 nan 0.000 0.545 286 C N 1.670 121.146 119.300 0.294 0.000 3.175 286 C HA 0.452 4.912 4.460 0.000 0.000 0.399 286 C C -1.096 173.958 174.990 0.106 0.000 1.053 286 C CA -1.216 57.897 59.018 0.159 0.000 1.102 286 C CB -0.069 27.750 27.740 0.131 0.000 1.488 286 C HN 0.661 nan 8.230 nan 0.000 0.580 287 I N 3.160 123.773 120.570 0.072 0.000 2.713 287 I HA 0.800 4.970 4.170 0.000 0.000 0.300 287 I C -0.429 175.722 176.117 0.058 0.000 1.009 287 I CA -1.050 60.279 61.300 0.049 0.000 1.305 287 I CB 0.797 38.816 38.000 0.031 0.000 1.430 287 I HN 0.647 nan 8.210 nan 0.000 0.546 288 I N 3.525 124.130 120.570 0.058 0.000 2.610 288 I HA 0.328 4.499 4.170 0.000 0.000 0.289 288 I C 0.143 176.296 176.117 0.061 0.000 1.163 288 I CA -0.769 60.571 61.300 0.066 0.000 1.044 288 I CB 2.020 40.076 38.000 0.093 0.000 1.251 288 I HN 0.685 nan 8.210 nan 0.000 0.424 289 K N 3.209 123.638 120.400 0.048 0.000 2.181 289 K HA 0.121 4.441 4.320 0.000 0.000 0.239 289 K C 0.060 176.695 176.600 0.058 0.000 1.073 289 K CA -0.103 56.209 56.287 0.043 0.000 0.839 289 K CB 0.559 33.076 32.500 0.029 0.000 1.116 289 K HN 0.509 nan 8.250 nan 0.000 0.518 290 E N 0.710 120.940 120.200 0.050 0.000 2.103 290 E HA 0.184 4.534 4.350 0.000 0.000 0.254 290 E C -0.705 175.906 176.600 0.018 0.000 0.940 290 E CA -0.319 56.113 56.400 0.053 0.000 0.771 290 E CB 0.606 30.347 29.700 0.067 0.000 1.153 290 E HN 0.737 nan 8.360 nan 0.000 0.428 291 G N 2.543 111.348 108.800 0.009 0.000 2.559 291 G HA2 -0.008 3.953 3.960 0.000 0.000 0.235 291 G HA3 -0.008 3.953 3.960 0.000 0.000 0.235 291 G C 0.421 175.311 174.900 -0.017 0.000 1.266 291 G CA -0.044 45.055 45.100 -0.002 0.000 0.847 291 G HN 0.408 nan 8.290 nan 0.000 0.583 292 T N 0.162 114.707 114.554 -0.014 0.000 2.816 292 T HA 0.277 4.627 4.350 0.000 0.000 0.282 292 T C 0.935 175.617 174.700 -0.029 0.000 0.993 292 T CA -0.401 61.685 62.100 -0.024 0.000 0.994 292 T CB 0.345 69.201 68.868 -0.020 0.000 1.025 292 T HN 0.457 nan 8.240 nan 0.000 0.529 293 K N 1.116 121.491 120.400 -0.042 0.000 2.156 293 K HA 0.302 4.622 4.320 0.000 0.000 0.242 293 K C -0.048 176.524 176.600 -0.048 0.000 1.033 293 K CA -0.418 55.839 56.287 -0.051 0.000 0.878 293 K CB 0.261 32.717 32.500 -0.073 0.000 1.057 293 K HN 0.438 nan 8.250 nan 0.000 0.505 294 I N 0.432 120.961 120.570 -0.068 0.000 2.603 294 I HA 0.054 4.224 4.170 0.000 0.000 0.300 294 I C 0.289 176.266 176.117 -0.233 0.000 1.017 294 I CA -0.482 60.772 61.300 -0.078 0.000 1.098 294 I CB 1.737 39.773 38.000 0.061 0.000 1.279 294 I HN 0.512 nan 8.210 nan 0.000 0.437 295 S N 4.283 119.854 115.700 -0.215 0.000 2.465 295 S HA 0.125 4.596 4.470 0.000 0.000 0.280 295 S C 0.773 175.013 174.600 -0.600 0.000 1.232 295 S CA -0.177 57.843 58.200 -0.299 0.000 1.066 295 S CB -0.004 63.094 63.200 -0.171 0.000 0.929 295 S HN 0.541 nan 8.310 nan 0.000 0.494 296 K N 3.504 123.427 120.400 -0.795 0.000 2.546 296 K HA 0.099 4.419 4.320 0.000 0.000 0.198 296 K C 1.660 177.904 176.600 -0.594 0.000 1.028 296 K CA -0.071 55.443 56.287 -1.290 0.000 1.150 296 K CB 0.037 31.958 32.500 -0.965 0.000 0.876 296 K HN 0.503 nan 8.250 nan 0.000 0.508 297 S N 0.573 116.069 115.700 -0.340 0.000 2.353 297 S HA -0.140 4.330 4.470 0.000 0.000 0.222 297 S C 2.019 176.611 174.600 -0.013 0.000 1.035 297 S CA 1.680 59.803 58.200 -0.128 0.000 1.025 297 S CB -0.219 62.929 63.200 -0.086 0.000 0.902 297 S HN 0.643 nan 8.310 nan 0.000 0.440 298 G N 0.152 108.986 108.800 0.056 0.000 2.534 298 G HA2 -0.074 3.887 3.960 0.000 0.000 0.217 298 G HA3 -0.074 3.887 3.960 0.000 0.000 0.217 298 G C 0.092 175.169 174.900 0.295 0.000 1.128 298 G CA -0.107 45.095 45.100 0.170 0.000 0.784 298 G HN 0.287 nan 8.290 nan 0.000 0.542 299 W N 0.195 121.493 121.300 -0.002 0.000 2.089 299 W HA 0.500 5.158 4.660 -0.003 0.000 0.355 299 W C 0.688 177.219 176.519 0.021 0.000 1.305 299 W CA -0.849 56.499 57.345 0.004 0.000 1.281 299 W CB 0.231 29.695 29.460 0.007 0.000 1.183 299 W HN 0.091 nan 8.180 nan 0.000 0.604 300 E N 0.567 120.909 120.200 0.238 0.000 2.531 300 E HA 0.222 4.572 4.350 0.000 0.000 0.323 300 E C -1.688 174.991 176.600 0.131 0.000 0.908 300 E CA -0.549 55.946 56.400 0.157 0.000 0.792 300 E CB 1.547 31.318 29.700 0.119 0.000 1.360 300 E HN 0.294 nan 8.360 nan 0.000 0.394 301 V N 6.162 126.162 119.914 0.143 0.000 2.540 301 V HA 0.091 4.211 4.120 0.000 0.000 0.297 301 V C 0.467 176.661 176.094 0.166 0.000 1.024 301 V CA 0.543 62.930 62.300 0.145 0.000 1.105 301 V CB 0.338 32.242 31.823 0.136 0.000 0.938 301 V HN 0.633 nan 8.190 nan 0.000 0.482 302 L N 4.449 125.768 121.223 0.161 0.000 2.769 302 L HA 0.697 5.037 4.340 0.000 0.000 0.240 302 L C 0.369 177.301 176.870 0.104 0.000 1.163 302 L CA 0.781 55.705 54.840 0.140 0.000 0.962 302 L CB -0.157 41.984 42.059 0.137 0.000 1.258 302 L HN 0.916 nan 8.230 nan 0.000 0.513 303 S N 0.233 116.012 115.700 0.131 0.000 2.678 303 S HA 0.676 5.147 4.470 0.000 0.000 0.290 303 S C -1.367 173.297 174.600 0.106 0.000 1.047 303 S CA -0.595 57.607 58.200 0.003 0.000 0.851 303 S CB 0.255 63.431 63.200 -0.039 0.000 1.058 303 S HN 0.623 nan 8.310 nan 0.000 0.451 304 F N -0.420 119.524 119.950 -0.011 0.000 2.688 304 F HA 0.652 5.179 4.527 -0.000 0.000 0.308 304 F C 0.633 176.439 175.800 0.011 0.000 1.117 304 F CA -0.710 57.275 58.000 -0.026 0.000 0.976 304 F CB 0.703 39.686 39.000 -0.027 0.000 1.291 304 F HN 0.403 nan 8.300 nan 0.000 0.439 305 T N -0.317 114.344 114.554 0.177 0.000 2.904 305 T HA 0.109 4.459 4.350 0.000 0.000 0.267 305 T C 0.445 175.278 174.700 0.223 0.000 1.059 305 T CA 1.933 64.117 62.100 0.140 0.000 1.137 305 T CB -0.193 68.805 68.868 0.217 0.000 0.879 305 T HN 0.863 nan 8.240 nan 0.000 0.467 306 T N 0.704 115.530 114.554 0.453 0.000 2.977 306 T HA 0.482 4.832 4.350 0.000 0.000 0.345 306 T C -2.323 172.649 174.700 0.454 0.000 1.562 306 T CA -0.953 61.347 62.100 0.335 0.000 1.090 306 T CB 1.680 70.479 68.868 -0.116 0.000 1.383 306 T HN 0.403 nan 8.240 nan 0.000 0.484 307 Q N 1.399 121.333 119.800 0.224 0.000 2.630 307 Q HA 0.688 5.028 4.340 0.000 0.000 0.295 307 Q C -1.777 174.192 176.000 -0.052 0.000 0.944 307 Q CA -1.092 54.755 55.803 0.074 0.000 0.766 307 Q CB 1.506 30.182 28.738 -0.104 0.000 1.471 307 Q HN 0.387 nan 8.270 nan 0.000 0.416 308 E N 0.492 120.622 120.200 -0.117 0.000 2.070 308 E HA 0.495 4.845 4.350 0.000 0.000 0.261 308 E C -0.620 175.885 176.600 -0.158 0.000 0.926 308 E CA -0.102 56.199 56.400 -0.166 0.000 0.760 308 E CB 1.035 30.637 29.700 -0.164 0.000 1.133 308 E HN 0.690 nan 8.360 nan 0.000 0.420 309 A N 2.920 125.655 122.820 -0.141 0.000 2.291 309 A HA 0.228 4.548 4.320 0.000 0.000 0.220 309 A C 0.899 178.405 177.584 -0.130 0.000 1.262 309 A CA 0.553 52.523 52.037 -0.111 0.000 0.867 309 A CB 0.125 19.087 19.000 -0.064 0.000 0.888 309 A HN 0.523 nan 8.150 nan 0.000 0.487 310 S N -2.552 113.036 115.700 -0.186 0.000 5.328 310 S HA 0.286 4.757 4.470 0.000 0.000 0.141 310 S C 1.890 176.359 174.600 -0.217 0.000 1.049 310 S CA 0.283 58.373 58.200 -0.184 0.000 1.374 310 S CB -1.075 62.005 63.200 -0.200 0.000 2.027 310 S HN 0.804 nan 8.310 nan 0.000 0.659 311 G N 3.594 112.152 108.800 -0.404 0.000 2.946 311 G HA2 -0.398 3.563 3.960 0.000 0.000 0.290 311 G HA3 -0.398 3.563 3.960 0.000 0.000 0.290 311 G C 0.949 175.848 174.900 -0.002 0.000 1.077 311 G CA 2.192 46.981 45.100 -0.518 0.000 0.808 311 G HN 0.470 nan 8.290 nan 0.000 0.792 312 E N 0.852 121.112 120.200 0.101 0.000 2.931 312 E HA 0.209 4.559 4.350 0.000 0.000 0.396 312 E C 1.597 178.205 176.600 0.014 0.000 0.760 312 E CA 0.704 57.178 56.400 0.125 0.000 2.407 312 E CB -1.191 28.512 29.700 0.006 0.000 1.219 312 E HN 0.452 nan 8.360 nan 0.000 0.546 313 G N -1.330 107.429 108.800 -0.068 0.000 2.511 313 G HA2 0.435 4.395 3.960 0.000 0.000 0.316 313 G HA3 0.435 4.395 3.960 0.000 0.000 0.316 313 G C -0.036 174.821 174.900 -0.072 0.000 1.210 313 G CA 0.180 45.244 45.100 -0.059 0.000 0.969 313 G HN 0.328 nan 8.290 nan 0.000 0.492 314 A N -0.829 121.959 122.820 -0.054 0.000 2.415 314 A HA 0.545 4.865 4.320 0.000 0.000 0.248 314 A C 1.290 178.844 177.584 -0.049 0.000 1.299 314 A CA 0.652 52.658 52.037 -0.053 0.000 0.899 314 A CB -0.087 18.889 19.000 -0.039 0.000 0.997 314 A HN 1.397 nan 8.150 nan 0.000 0.506 315 G N -0.620 108.145 108.800 -0.058 0.000 4.765 315 G HA2 0.373 4.333 3.960 0.000 0.000 0.276 315 G HA3 0.373 4.333 3.960 0.000 0.000 0.276 315 G C -0.540 174.314 174.900 -0.076 0.000 0.986 315 G CA -0.011 45.058 45.100 -0.051 0.000 0.755 315 G HN 0.340 nan 8.290 nan 0.000 0.391 316 N N -1.087 117.542 118.700 -0.117 0.000 2.484 316 N HA 0.504 5.244 4.740 0.000 0.000 0.269 316 N C 0.853 176.209 175.510 -0.255 0.000 1.237 316 N CA 0.829 53.757 53.050 -0.204 0.000 0.838 316 N CB 1.426 39.762 38.487 -0.252 0.000 1.593 316 N HN 0.633 nan 8.380 nan 0.000 0.485 317 G N 0.018 108.607 108.800 -0.352 0.000 2.217 317 G HA2 -0.239 3.721 3.960 0.000 0.000 0.246 317 G HA3 -0.239 3.721 3.960 0.000 0.000 0.246 317 G C -0.365 174.481 174.900 -0.090 0.000 0.990 317 G CA 0.360 45.303 45.100 -0.262 0.000 0.627 317 G HN 0.510 nan 8.290 nan 0.000 0.522 318 L N 0.830 122.014 121.223 -0.064 0.000 2.473 318 L HA 0.612 4.952 4.340 0.000 0.000 0.268 318 L C 2.167 179.095 176.870 0.097 0.000 1.215 318 L CA 1.040 55.857 54.840 -0.037 0.000 0.823 318 L CB 0.312 42.328 42.059 -0.071 0.000 1.099 318 L HN 0.406 nan 8.230 nan 0.000 0.483 319 A N 2.336 125.115 122.820 -0.069 0.000 1.902 319 A HA -0.186 4.134 4.320 0.000 0.000 0.217 319 A C 1.956 179.504 177.584 -0.060 0.000 1.181 319 A CA 1.829 53.777 52.037 -0.148 0.000 0.623 319 A CB -0.730 17.916 19.000 -0.589 0.000 0.818 319 A HN 0.878 nan 8.150 nan 0.000 0.443 320 K N -0.363 120.005 120.400 -0.052 0.000 2.442 320 K HA -0.147 4.174 4.320 0.000 0.000 0.199 320 K C 1.549 178.182 176.600 0.054 0.000 1.044 320 K CA 1.580 57.880 56.287 0.020 0.000 0.941 320 K CB -0.785 31.730 32.500 0.024 0.000 0.759 320 K HN 0.450 nan 8.250 nan 0.000 0.472 321 C N 0.810 120.150 119.300 0.068 0.000 2.446 321 C HA 0.012 4.472 4.460 0.000 0.000 0.279 321 C C 2.359 177.431 174.990 0.137 0.000 1.366 321 C CA -0.096 58.977 59.018 0.093 0.000 1.763 321 C CB -0.953 26.841 27.740 0.092 0.000 1.929 321 C HN 0.517 nan 8.230 nan 0.000 0.509 322 L N 1.455 122.770 121.223 0.153 0.000 2.187 322 L HA -0.041 4.299 4.340 0.000 0.000 0.213 322 L C 1.440 178.397 176.870 0.145 0.000 1.100 322 L CA 1.852 56.787 54.840 0.159 0.000 0.765 322 L CB -0.260 41.850 42.059 0.084 0.000 0.904 322 L HN 0.564 nan 8.230 nan 0.000 0.437 323 I N -4.617 116.032 120.570 0.131 0.000 3.241 323 I HA 0.321 4.491 4.170 0.000 0.000 0.333 323 I C 0.223 176.378 176.117 0.064 0.000 1.534 323 I CA -0.146 61.236 61.300 0.136 0.000 0.979 323 I CB 0.010 38.178 38.000 0.279 0.000 1.497 323 I HN -0.021 nan 8.210 nan 0.000 0.530 324 D N 0.766 121.194 120.400 0.046 0.000 2.398 324 D HA 0.177 4.817 4.640 0.000 0.000 0.210 324 D C 1.545 177.840 176.300 -0.008 0.000 1.094 324 D CA 0.518 54.530 54.000 0.021 0.000 0.839 324 D CB 0.523 41.343 40.800 0.034 0.000 0.963 324 D HN 0.476 nan 8.370 nan 0.000 0.506 325 G N 0.559 109.348 108.800 -0.018 0.000 2.184 325 G HA2 -0.260 3.701 3.960 0.000 0.000 0.264 325 G HA3 -0.260 3.701 3.960 0.000 0.000 0.264 325 G C -0.271 174.626 174.900 -0.005 0.000 0.975 325 G CA 0.299 45.380 45.100 -0.033 0.000 0.642 325 G HN 0.552 nan 8.290 nan 0.000 0.536 326 D N 0.123 120.534 120.400 0.019 0.000 2.280 326 D HA 0.555 5.195 4.640 0.000 0.000 0.236 326 D C 1.677 178.014 176.300 0.061 0.000 1.082 326 D CA 0.289 54.309 54.000 0.033 0.000 0.834 326 D CB 1.061 41.882 40.800 0.034 0.000 1.100 326 D HN 0.023 nan 8.370 nan 0.000 0.486 327 T N 2.812 117.400 114.554 0.057 0.000 2.777 327 T HA -0.126 4.224 4.350 0.000 0.000 0.266 327 T C 1.370 176.144 174.700 0.122 0.000 1.040 327 T CA 0.816 62.961 62.100 0.076 0.000 1.141 327 T CB 0.192 69.090 68.868 0.050 0.000 0.868 327 T HN 0.421 nan 8.240 nan 0.000 0.444 328 E N 1.715 121.981 120.200 0.111 0.000 2.204 328 E HA -0.026 4.324 4.350 0.000 0.000 0.194 328 E C 1.475 178.197 176.600 0.204 0.000 0.989 328 E CA 0.672 57.160 56.400 0.148 0.000 0.824 328 E CB -0.760 28.996 29.700 0.095 0.000 0.756 328 E HN 0.682 nan 8.360 nan 0.000 0.477 329 T N -0.074 114.564 114.554 0.139 0.000 2.869 329 T HA 0.417 4.767 4.350 0.000 0.000 0.295 329 T C 0.056 174.893 174.700 0.227 0.000 0.987 329 T CA -0.805 61.347 62.100 0.087 0.000 1.109 329 T CB 0.196 69.085 68.868 0.035 0.000 0.932 329 T HN 0.016 nan 8.240 nan 0.000 0.518 330 F N 0.004 120.017 119.950 0.105 0.000 2.599 330 F HA 0.740 5.267 4.527 0.000 0.000 0.311 330 F C -0.959 174.957 175.800 0.194 0.000 1.076 330 F CA -2.528 55.560 58.000 0.147 0.000 0.937 330 F CB 0.851 39.922 39.000 0.119 0.000 1.282 330 F HN 0.807 nan 8.300 nan 0.000 0.460 331 W N 3.785 125.205 121.300 0.201 0.000 2.316 331 W HA 0.530 5.190 4.660 0.002 0.000 0.321 331 W C -1.384 175.297 176.519 0.271 0.000 1.203 331 W CA -0.188 57.223 57.345 0.110 0.000 1.214 331 W CB 0.547 30.048 29.460 0.068 0.000 1.169 331 W HN 0.754 nan 8.180 nan 0.000 0.561 332 H N 4.687 123.359 119.070 -0.665 0.000 2.667 332 H HA 0.514 5.071 4.556 0.000 0.000 0.353 332 H C -0.451 174.268 175.328 -1.014 0.000 1.072 332 H CA -0.418 55.196 56.048 -0.724 0.000 1.214 332 H CB 1.669 31.392 29.762 -0.064 0.000 1.600 332 H HN 0.721 nan 8.280 nan 0.000 0.527 333 A N 4.251 126.570 122.820 -0.834 0.000 2.555 333 A HA 0.035 4.356 4.320 0.000 0.000 0.233 333 A C 0.466 178.039 177.584 -0.018 0.000 1.060 333 A CA 0.081 51.869 52.037 -0.415 0.000 0.759 333 A CB -0.098 18.689 19.000 -0.355 0.000 0.995 333 A HN 0.768 nan 8.150 nan 0.000 0.506 334 K N 1.909 122.262 120.400 -0.079 0.000 2.484 334 K HA 0.081 4.401 4.320 0.000 0.000 0.280 334 K C 0.694 177.327 176.600 0.055 0.000 1.013 334 K CA 0.843 57.095 56.287 -0.058 0.000 1.029 334 K CB 0.124 32.587 32.500 -0.061 0.000 0.902 334 K HN 0.871 nan 8.250 nan 0.000 0.481 335 W N 3.777 124.990 121.300 -0.146 0.000 2.926 335 W HA 0.077 4.737 4.660 -0.000 0.000 0.221 335 W C -0.285 176.177 176.519 -0.095 0.000 1.030 335 W CA -0.306 56.969 57.345 -0.116 0.000 1.330 335 W CB -0.023 29.328 29.460 -0.182 0.000 0.787 335 W HN 0.438 nan 8.180 nan 0.000 0.736 336 Q N 1.886 121.166 119.800 -0.867 0.000 2.322 336 Q HA 0.421 4.761 4.340 0.000 0.000 0.256 336 Q C 0.970 176.738 176.000 -0.386 0.000 0.960 336 Q CA 1.152 56.469 55.803 -0.809 0.000 0.934 336 Q CB 1.044 28.939 28.738 -1.404 0.000 1.200 336 Q HN 0.500 nan 8.270 nan 0.000 0.435 337 G N 2.819 111.500 108.800 -0.200 0.000 2.217 337 G HA2 -0.208 3.752 3.960 0.000 0.000 0.246 337 G HA3 -0.208 3.752 3.960 0.000 0.000 0.246 337 G C 0.227 175.086 174.900 -0.068 0.000 0.990 337 G CA -0.030 44.998 45.100 -0.120 0.000 0.627 337 G HN 1.307 nan 8.290 nan 0.000 0.522 338 G N -1.630 107.135 108.800 -0.057 0.000 2.355 338 G HA2 0.773 4.733 3.960 0.000 0.000 0.296 338 G HA3 0.773 4.733 3.960 0.000 0.000 0.296 338 G C -0.649 174.257 174.900 0.011 0.000 1.507 338 G CA 0.766 45.859 45.100 -0.012 0.000 0.823 338 G HN 1.920 nan 8.290 nan 0.000 0.569 339 S N -0.373 115.358 115.700 0.051 0.000 2.618 339 S HA 0.806 5.276 4.470 0.000 0.000 0.277 339 S C -1.649 173.013 174.600 0.103 0.000 1.138 339 S CA -1.006 57.245 58.200 0.085 0.000 0.844 339 S CB 2.729 66.013 63.200 0.141 0.000 1.127 339 S HN 0.531 nan 8.310 nan 0.000 0.474 340 D N 2.343 122.825 120.400 0.137 0.000 2.163 340 D HA 0.467 5.107 4.640 0.000 0.000 0.248 340 D C -2.437 174.076 176.300 0.355 0.000 1.035 340 D CA -1.213 52.908 54.000 0.202 0.000 0.872 340 D CB 1.460 42.355 40.800 0.159 0.000 1.183 340 D HN 0.376 nan 8.370 nan 0.000 0.445 341 P HA 0.103 nan 4.420 nan 0.000 0.271 341 P C 0.318 177.701 177.300 0.138 0.000 1.216 341 P CA -0.239 62.956 63.100 0.158 0.000 0.771 341 P CB 1.000 32.750 31.700 0.083 0.000 0.864 342 L N 4.457 125.608 121.223 -0.120 0.000 2.492 342 L HA 0.107 4.447 4.340 0.000 0.000 0.280 342 L C -1.320 175.466 176.870 -0.139 0.000 1.240 342 L CA -1.286 53.324 54.840 -0.383 0.000 0.831 342 L CB -0.632 41.191 42.059 -0.394 0.000 1.100 342 L HN 0.341 nan 8.230 nan 0.000 0.505 343 P HA 0.169 nan 4.420 nan 0.000 0.278 343 P C -1.617 175.671 177.300 -0.020 0.000 1.258 343 P CA -0.271 62.717 63.100 -0.188 0.000 0.811 343 P CB 0.658 32.294 31.700 -0.108 0.000 1.063 344 Y N 0.550 120.872 120.300 0.037 0.000 2.341 344 Y HA 0.406 4.956 4.550 0.000 0.000 0.338 344 Y C 0.392 176.286 175.900 -0.010 0.000 0.965 344 Y CA -1.260 56.889 58.100 0.082 0.000 1.108 344 Y CB 0.933 39.532 38.460 0.233 0.000 1.180 344 Y HN 0.391 nan 8.280 nan 0.000 0.458 345 D N 0.887 121.357 120.400 0.117 0.000 2.531 345 D HA 0.746 5.387 4.640 0.000 0.000 0.244 345 D C -1.227 175.039 176.300 -0.056 0.000 1.090 345 D CA -0.574 53.406 54.000 -0.033 0.000 0.989 345 D CB 1.984 42.713 40.800 -0.119 0.000 1.433 345 D HN 0.329 nan 8.370 nan 0.000 0.492 346 I N 0.543 121.039 120.570 -0.123 0.000 2.512 346 I HA 0.312 4.482 4.170 0.000 0.000 0.287 346 I C -0.789 175.301 176.117 -0.045 0.000 1.069 346 I CA -1.310 59.939 61.300 -0.085 0.000 1.056 346 I CB 2.163 40.025 38.000 -0.230 0.000 1.229 346 I HN 0.476 nan 8.210 nan 0.000 0.429 347 V N 5.832 125.755 119.914 0.016 0.000 2.394 347 V HA 0.643 4.763 4.120 0.000 0.000 0.282 347 V C -0.426 175.757 176.094 0.148 0.000 1.031 347 V CA -0.229 62.124 62.300 0.089 0.000 0.881 347 V CB 1.344 33.241 31.823 0.124 0.000 0.982 347 V HN 0.557 nan 8.190 nan 0.000 0.451 348 I N 4.687 125.346 120.570 0.148 0.000 2.377 348 I HA 0.473 4.644 4.170 0.000 0.000 0.293 348 I C 0.066 176.188 176.117 0.009 0.000 0.987 348 I CA -0.246 61.088 61.300 0.057 0.000 1.185 348 I CB 1.707 39.695 38.000 -0.020 0.000 1.341 348 I HN 0.805 nan 8.210 nan 0.000 0.455 352 Q N 0.850 120.591 119.800 -0.098 0.000 2.345 352 Q HA 0.422 4.762 4.340 0.000 0.000 0.268 352 Q C -0.937 175.001 176.000 -0.104 0.000 1.054 352 Q CA -0.847 54.920 55.803 -0.060 0.000 0.835 352 Q CB 1.618 30.368 28.738 0.021 0.000 1.339 352 Q HN -0.091 nan 8.270 nan 0.000 0.447 353 N N 1.885 120.538 118.700 -0.079 0.000 2.420 353 N HA 0.274 5.014 4.740 0.000 0.000 0.262 353 N C -1.183 174.303 175.510 -0.041 0.000 1.144 353 N CA 0.187 53.193 53.050 -0.074 0.000 0.952 353 N CB 0.378 38.832 38.487 -0.055 0.000 1.081 353 N HN 0.468 nan 8.380 nan 0.000 0.480 354 I N 1.026 121.570 120.570 -0.043 0.000 2.545 354 I HA 0.312 4.483 4.170 0.000 0.000 0.292 354 I C -0.809 175.303 176.117 -0.008 0.000 1.040 354 I CA -1.023 60.271 61.300 -0.010 0.000 1.068 354 I CB 1.800 39.813 38.000 0.022 0.000 1.251 354 I HN 0.258 nan 8.210 nan 0.000 0.424 355 Q N 7.594 127.395 119.800 0.002 0.000 2.452 355 Q HA 0.338 4.678 4.340 0.000 0.000 0.230 355 Q C -0.705 175.302 176.000 0.012 0.000 1.180 355 Q CA -0.306 55.501 55.803 0.005 0.000 0.914 355 Q CB 0.005 28.747 28.738 0.007 0.000 1.408 355 Q HN 0.520 nan 8.270 nan 0.000 0.520 356 I N 2.618 123.194 120.570 0.010 0.000 2.752 356 I HA -0.058 4.112 4.170 0.000 0.000 0.289 356 I C 0.739 176.861 176.117 0.009 0.000 1.197 356 I CA 0.522 61.826 61.300 0.008 0.000 1.432 356 I CB 0.484 38.487 38.000 0.005 0.000 1.359 356 I HN 0.747 nan 8.210 nan 0.000 0.571 357 A N 5.624 128.439 122.820 -0.008 0.000 1.997 357 A HA 0.239 4.559 4.320 0.000 0.000 0.198 357 A C 0.700 178.251 177.584 -0.055 0.000 1.449 357 A CA 0.259 52.295 52.037 -0.001 0.000 0.908 357 A CB 0.372 19.377 19.000 0.008 0.000 0.984 357 A HN 0.691 nan 8.150 nan 0.000 0.487 358 Q N -1.466 118.254 119.800 -0.134 0.000 2.528 358 Q HA 0.694 5.034 4.340 0.000 0.000 0.289 358 Q C -1.237 174.613 176.000 -0.250 0.000 1.091 358 Q CA -0.498 55.145 55.803 -0.268 0.000 0.797 358 Q CB 2.727 31.214 28.738 -0.418 0.000 1.466 358 Q HN 0.114 nan 8.270 nan 0.000 0.436 359 V N 0.324 120.029 119.914 -0.349 0.000 2.823 359 V HA 0.527 4.647 4.120 0.000 0.000 0.312 359 V C -0.949 174.983 176.094 -0.270 0.000 1.072 359 V CA -0.718 61.371 62.300 -0.352 0.000 0.937 359 V CB 2.094 33.457 31.823 -0.766 0.000 1.013 359 V HN 0.668 nan 8.190 nan 0.000 0.430 360 E N 2.775 122.884 120.200 -0.151 0.000 2.234 360 E HA 0.665 5.015 4.350 0.000 0.000 0.266 360 E C -1.748 174.852 176.600 -0.001 0.000 0.877 360 E CA -0.599 55.715 56.400 -0.143 0.000 0.758 360 E CB 2.050 31.666 29.700 -0.139 0.000 1.170 360 E HN 0.525 nan 8.360 nan 0.000 0.415 361 L N 4.444 125.664 121.223 -0.006 0.000 2.349 361 L HA 0.393 4.733 4.340 0.000 0.000 0.278 361 L C -0.867 176.028 176.870 0.041 0.000 0.996 361 L CA -1.029 53.896 54.840 0.142 0.000 0.825 361 L CB 1.462 43.755 42.059 0.389 0.000 1.243 361 L HN 0.384 nan 8.230 nan 0.000 0.412 362 L N 6.875 128.146 121.223 0.081 0.000 2.295 362 L HA 0.454 4.794 4.340 0.000 0.000 0.288 362 L C -2.261 174.680 176.870 0.119 0.000 1.079 362 L CA -1.404 53.467 54.840 0.051 0.000 0.830 362 L CB 0.587 42.675 42.059 0.049 0.000 1.200 362 L HN 0.258 nan 8.230 nan 0.000 0.438 363 P HA 0.182 nan 4.420 nan 0.000 0.274 363 P C 0.208 177.547 177.300 0.064 0.000 1.246 363 P CA -0.371 62.842 63.100 0.189 0.000 0.795 363 P CB 0.634 32.383 31.700 0.082 0.000 1.006 364 R N 1.329 121.831 120.500 0.005 0.000 2.081 364 R HA -0.053 4.287 4.340 0.000 0.000 0.235 364 R C 1.211 177.423 176.300 -0.147 0.000 1.131 364 R CA 1.609 57.584 56.100 -0.209 0.000 0.960 364 R CB -1.088 28.954 30.300 -0.430 0.000 0.856 364 R HN 0.828 nan 8.270 nan 0.000 0.436 365 G N 0.300 109.058 108.800 -0.071 0.000 2.622 365 G HA2 -0.396 3.564 3.960 0.000 0.000 0.272 365 G HA3 -0.396 3.564 3.960 0.000 0.000 0.272 365 G C -0.626 174.231 174.900 -0.071 0.000 1.308 365 G CA 0.392 45.459 45.100 -0.054 0.000 0.919 365 G HN 0.607 nan 8.290 nan 0.000 0.565 366 R N -1.624 118.846 120.500 -0.051 0.000 3.336 366 R HA -0.068 4.273 4.340 0.000 0.000 0.260 366 R C 1.614 177.887 176.300 -0.045 0.000 1.032 366 R CA 1.573 57.647 56.100 -0.044 0.000 0.693 366 R CB -2.061 28.210 30.300 -0.048 0.000 1.134 366 R HN 2.774 nan 8.270 nan 0.000 0.433 367 G N -0.813 107.964 108.800 -0.038 0.000 2.189 367 G HA2 -0.428 3.533 3.960 0.000 0.000 0.267 367 G HA3 -0.428 3.533 3.960 0.000 0.000 0.267 367 G C 0.280 175.154 174.900 -0.043 0.000 0.975 367 G CA 0.537 45.617 45.100 -0.033 0.000 0.644 367 G HN 1.076 nan 8.290 nan 0.000 0.537 368 S N -0.467 115.195 115.700 -0.063 0.000 2.573 368 S HA 0.343 4.813 4.470 0.000 0.000 0.277 368 S C 0.222 174.779 174.600 -0.071 0.000 1.346 368 S CA 0.245 58.394 58.200 -0.085 0.000 1.034 368 S CB 1.292 64.409 63.200 -0.138 0.000 0.879 368 S HN 0.579 nan 8.310 nan 0.000 0.528 369 N N 1.695 120.347 118.700 -0.081 0.000 2.415 369 N HA 0.209 4.949 4.740 0.000 0.000 0.250 369 N C -0.915 174.539 175.510 -0.093 0.000 1.127 369 N CA -0.071 52.936 53.050 -0.072 0.000 0.945 369 N CB -0.252 38.190 38.487 -0.074 0.000 1.196 369 N HN 0.688 nan 8.380 nan 0.000 0.499 370 N N 3.749 122.408 118.700 -0.070 0.000 2.752 370 N HA 0.298 5.038 4.740 0.000 0.000 0.260 370 N C -2.560 172.918 175.510 -0.053 0.000 1.562 370 N CA -1.681 51.311 53.050 -0.097 0.000 0.788 370 N CB 1.080 39.520 38.487 -0.078 0.000 1.192 370 N HN 0.345 nan 8.380 nan 0.000 0.503 371 P HA 0.140 nan 4.420 nan 0.000 0.254 371 P C -0.076 177.188 177.300 -0.060 0.000 1.631 371 P CA -0.036 63.047 63.100 -0.028 0.000 0.861 371 P CB -0.402 31.283 31.700 -0.026 0.000 1.663 372 I N 0.847 121.321 120.570 -0.161 0.000 2.683 372 I HA -0.036 4.134 4.170 0.000 0.000 0.286 372 I C 1.598 177.677 176.117 -0.064 0.000 1.175 372 I CA 0.476 61.606 61.300 -0.283 0.000 1.429 372 I CB 0.482 37.960 38.000 -0.869 0.000 1.371 372 I HN -0.014 nan 8.210 nan 0.000 0.569 373 K N 4.529 124.927 120.400 -0.003 0.000 2.424 373 K HA 0.309 4.629 4.320 0.000 0.000 0.198 373 K C -0.343 176.343 176.600 0.143 0.000 1.190 373 K CA 0.343 56.697 56.287 0.112 0.000 0.935 373 K CB 0.961 33.498 32.500 0.061 0.000 1.087 373 K HN 0.362 nan 8.250 nan 0.000 0.524 374 V N 2.990 122.938 119.914 0.056 0.000 2.638 374 V HA 0.291 4.412 4.120 0.000 0.000 0.306 374 V C -0.520 175.562 176.094 -0.021 0.000 1.052 374 V CA -1.024 61.304 62.300 0.047 0.000 0.885 374 V CB 2.039 33.861 31.823 -0.002 0.000 0.999 374 V HN 0.068 nan 8.190 nan 0.000 0.424 375 V N 1.683 121.582 119.914 -0.025 0.000 2.919 375 V HA 0.807 4.927 4.120 0.000 0.000 0.316 375 V C -0.652 175.265 176.094 -0.296 0.000 1.077 375 V CA -0.666 61.519 62.300 -0.192 0.000 0.977 375 V CB 2.183 33.868 31.823 -0.230 0.000 1.039 375 V HN 0.890 nan 8.190 nan 0.000 0.441 376 E N 1.568 121.516 120.200 -0.420 0.000 2.248 376 E HA 0.636 4.986 4.350 0.000 0.000 0.267 376 E C -1.898 174.399 176.600 -0.504 0.000 0.877 376 E CA -0.385 55.810 56.400 -0.342 0.000 0.759 376 E CB 2.538 32.132 29.700 -0.177 0.000 1.182 376 E HN 0.663 nan 8.360 nan 0.000 0.418 377 F N 1.296 121.300 119.950 0.090 0.000 2.480 377 F HA 0.720 5.247 4.527 0.001 0.000 0.329 377 F C 0.369 176.227 175.800 0.096 0.000 1.091 377 F CA -0.680 57.377 58.000 0.095 0.000 0.972 377 F CB 1.770 40.859 39.000 0.149 0.000 1.150 377 F HN 0.447 nan 8.300 nan 0.000 0.467 378 A N 1.437 124.430 122.820 0.288 0.000 2.485 378 A HA 1.021 5.341 4.320 0.000 0.000 0.292 378 A C -1.398 176.455 177.584 0.448 0.000 1.147 378 A CA -0.493 51.722 52.037 0.297 0.000 0.750 378 A CB 1.632 20.739 19.000 0.178 0.000 1.331 378 A HN 1.198 nan 8.150 nan 0.000 0.419 379 A N -0.560 122.571 122.820 0.517 0.000 2.612 379 A HA 0.891 5.211 4.320 0.000 0.000 0.293 379 A C -0.623 177.034 177.584 0.122 0.000 1.075 379 A CA 0.134 52.421 52.037 0.416 0.000 0.680 379 A CB 1.247 20.373 19.000 0.210 0.000 1.279 379 A HN 2.115 nan 8.150 nan 0.000 0.411 380 S N -1.032 114.553 115.700 -0.192 0.000 2.537 380 S HA 0.449 4.919 4.470 0.000 0.000 0.271 380 S C 0.023 174.527 174.600 -0.160 0.000 1.148 380 S CA -0.196 57.741 58.200 -0.439 0.000 0.868 380 S CB 1.549 63.956 63.200 -1.322 0.000 1.115 380 S HN 0.681 nan 8.310 nan 0.000 0.461 381 E N 1.093 121.213 120.200 -0.133 0.000 2.086 381 E HA 0.035 4.386 4.350 0.000 0.000 0.190 381 E C -0.280 176.356 176.600 0.061 0.000 0.975 381 E CA 0.890 57.274 56.400 -0.027 0.000 0.813 381 E CB 0.089 29.756 29.700 -0.055 0.000 0.768 381 E HN 0.816 nan 8.360 nan 0.000 0.457 382 D N -0.926 119.407 120.400 -0.111 0.000 2.269 382 D HA 0.092 4.732 4.640 0.000 0.000 0.244 382 D C 0.371 176.330 176.300 -0.570 0.000 0.992 382 D CA -0.691 53.200 54.000 -0.181 0.000 0.894 382 D CB 0.797 41.504 40.800 -0.156 0.000 1.248 382 D HN -0.313 nan 8.370 nan 0.000 0.468 383 N N 0.730 118.979 118.700 -0.751 0.000 2.609 383 N HA -0.109 4.631 4.740 0.000 0.000 0.190 383 N C 1.324 176.553 175.510 -0.469 0.000 1.157 383 N CA 0.598 53.102 53.050 -0.911 0.000 0.918 383 N CB 0.223 38.287 38.487 -0.704 0.000 0.978 383 N HN 0.530 nan 8.380 nan 0.000 0.448 384 V N -2.147 117.537 119.914 -0.383 0.000 2.788 384 V HA 0.260 4.381 4.120 0.000 0.000 0.241 384 V C 0.113 176.119 176.094 -0.146 0.000 1.083 384 V CA 0.357 62.559 62.300 -0.163 0.000 1.103 384 V CB 0.067 31.832 31.823 -0.096 0.000 0.800 384 V HN 0.017 nan 8.190 nan 0.000 0.476 385 N N 1.046 119.579 118.700 -0.280 0.000 2.437 385 N HA 0.341 5.081 4.740 0.000 0.000 0.259 385 N C -1.727 173.613 175.510 -0.283 0.000 0.983 385 N CA -0.112 52.842 53.050 -0.161 0.000 0.937 385 N CB 0.961 39.386 38.487 -0.103 0.000 1.122 385 N HN 0.561 nan 8.380 nan 0.000 0.499 386 W N 0.781 122.067 121.300 -0.023 0.000 2.520 386 W HA 0.334 4.995 4.660 0.003 0.000 0.323 386 W C 0.521 177.043 176.519 0.005 0.000 1.062 386 W CA -0.663 56.678 57.345 -0.006 0.000 1.215 386 W CB 1.115 30.570 29.460 -0.008 0.000 1.340 386 W HN 0.289 nan 8.180 nan 0.000 0.516 387 T N 1.189 115.875 114.554 0.220 0.000 2.771 387 T HA 0.452 4.802 4.350 0.000 0.000 0.281 387 T C -2.386 172.428 174.700 0.189 0.000 0.982 387 T CA -2.587 59.606 62.100 0.156 0.000 0.978 387 T CB 1.411 70.330 68.868 0.086 0.000 0.930 387 T HN 0.095 nan 8.240 nan 0.000 0.447 388 P HA 0.204 nan 4.420 nan 0.000 0.267 388 P C 0.528 177.912 177.300 0.139 0.000 1.205 388 P CA -0.431 62.749 63.100 0.135 0.000 0.765 388 P CB 0.466 32.211 31.700 0.076 0.000 0.828 389 I N -0.076 120.610 120.570 0.192 0.000 3.927 389 I HA 0.619 4.789 4.170 0.000 0.000 0.332 389 I C 0.363 176.639 176.117 0.265 0.000 1.485 389 I CA -0.430 60.992 61.300 0.204 0.000 1.131 389 I CB 0.150 38.272 38.000 0.203 0.000 1.092 389 I HN 0.440 nan 8.210 nan 0.000 0.410 390 G N 1.574 110.489 108.800 0.191 0.000 2.321 390 G HA2 0.189 4.150 3.960 0.000 0.000 0.339 390 G HA3 0.189 4.150 3.960 0.000 0.000 0.339 390 G C -1.782 173.048 174.900 -0.115 0.000 1.518 390 G CA -1.111 43.976 45.100 -0.022 0.000 0.994 390 G HN 0.384 nan 8.290 nan 0.000 0.668 391 R N 0.258 120.432 120.500 -0.543 0.000 2.502 391 R HA 0.762 5.103 4.340 0.000 0.000 0.300 391 R C -1.396 174.563 176.300 -0.567 0.000 0.984 391 R CA -0.738 55.149 56.100 -0.355 0.000 0.882 391 R CB 0.847 31.015 30.300 -0.219 0.000 1.180 391 R HN 0.355 nan 8.270 nan 0.000 0.444 392 F N 1.017 120.903 119.950 -0.106 0.000 2.593 392 F HA 0.531 5.058 4.527 0.000 0.000 0.320 392 F C 0.986 176.781 175.800 -0.010 0.000 1.060 392 F CA -0.900 57.051 58.000 -0.082 0.000 0.940 392 F CB 1.884 40.682 39.000 -0.336 0.000 1.268 392 F HN 0.592 nan 8.300 nan 0.000 0.475 393 G N 0.541 109.530 108.800 0.314 0.000 2.527 393 G HA2 0.344 4.304 3.960 0.000 0.000 0.248 393 G HA3 0.344 4.304 3.960 0.000 0.000 0.248 393 G C -1.692 173.458 174.900 0.417 0.000 1.231 393 G CA -0.010 45.263 45.100 0.288 0.000 0.838 393 G HN 0.470 nan 8.290 nan 0.000 0.570 394 F N 0.289 120.363 119.950 0.206 0.000 2.546 394 F HA 0.703 5.230 4.527 -0.000 0.000 0.320 394 F C 0.023 175.911 175.800 0.147 0.000 1.076 394 F CA -0.517 57.621 58.000 0.231 0.000 0.928 394 F CB 2.678 41.781 39.000 0.171 0.000 1.189 394 F HN 0.470 nan 8.300 nan 0.000 0.465 395 T N 3.886 118.312 114.554 -0.212 0.000 2.952 395 T HA 0.143 4.493 4.350 0.000 0.000 0.305 395 T C -0.451 174.135 174.700 -0.191 0.000 1.064 395 T CA -0.620 61.446 62.100 -0.056 0.000 1.008 395 T CB 1.327 70.163 68.868 -0.053 0.000 1.078 395 T HN 0.561 nan 8.240 nan 0.000 0.459 396 N N 2.927 121.662 118.700 0.059 0.000 2.509 396 N HA 0.036 4.777 4.740 0.000 0.000 0.239 396 N C 0.509 176.009 175.510 -0.017 0.000 1.215 396 N CA -0.314 52.791 53.050 0.092 0.000 0.882 396 N CB -0.072 38.507 38.487 0.153 0.000 1.189 396 N HN 0.640 nan 8.380 nan 0.000 0.490 397 Q N -1.214 118.534 119.800 -0.088 0.000 2.432 397 Q HA 0.064 4.405 4.340 0.000 0.000 0.264 397 Q C 0.028 175.983 176.000 -0.074 0.000 1.035 397 Q CA -0.155 55.600 55.803 -0.079 0.000 0.908 397 Q CB 0.889 29.567 28.738 -0.101 0.000 1.280 397 Q HN 0.099 nan 8.270 nan 0.000 0.455 398 D N 1.160 121.527 120.400 -0.056 0.000 2.084 398 D HA -0.066 4.574 4.640 0.000 0.000 0.194 398 D C 0.559 176.825 176.300 -0.056 0.000 0.990 398 D CA 1.405 55.376 54.000 -0.048 0.000 0.826 398 D CB -0.440 40.337 40.800 -0.037 0.000 0.971 398 D HN 0.745 nan 8.370 nan 0.000 0.453 399 A N 0.668 123.450 122.820 -0.063 0.000 2.536 399 A HA 0.379 4.699 4.320 0.000 0.000 0.234 399 A C 0.408 177.930 177.584 -0.103 0.000 1.076 399 A CA 0.393 52.387 52.037 -0.073 0.000 0.769 399 A CB 0.126 19.084 19.000 -0.070 0.000 1.020 399 A HN 0.208 nan 8.150 nan 0.000 0.508 400 A N 0.766 123.522 122.820 -0.108 0.000 2.340 400 A HA 0.569 4.889 4.320 0.000 0.000 0.268 400 A C -0.097 177.354 177.584 -0.221 0.000 1.100 400 A CA -0.429 51.524 52.037 -0.139 0.000 0.803 400 A CB 0.097 19.031 19.000 -0.110 0.000 1.043 400 A HN 0.803 nan 8.150 nan 0.000 0.488 401 L N 2.347 123.381 121.223 -0.315 0.000 2.259 401 L HA 0.228 4.569 4.340 0.000 0.000 0.288 401 L C -0.009 176.437 176.870 -0.705 0.000 1.051 401 L CA -0.016 54.495 54.840 -0.549 0.000 0.824 401 L CB 0.679 42.296 42.059 -0.737 0.000 1.206 401 L HN 0.749 nan 8.230 nan 0.000 0.429 402 E N 3.368 123.244 120.200 -0.540 0.000 2.223 402 E HA 0.204 4.554 4.350 0.000 0.000 0.282 402 E C -1.404 174.850 176.600 -0.578 0.000 1.046 402 E CA -0.231 55.873 56.400 -0.493 0.000 0.857 402 E CB 0.750 30.274 29.700 -0.293 0.000 1.055 402 E HN 0.269 nan 8.360 nan 0.000 0.409 403 Y N 1.903 121.924 120.300 -0.464 0.000 2.345 403 Y HA 0.172 4.722 4.550 -0.000 0.000 0.331 403 Y C -0.632 174.907 175.900 -0.600 0.000 0.959 403 Y CA -1.139 56.557 58.100 -0.674 0.000 1.204 403 Y CB 0.594 38.422 38.460 -1.053 0.000 1.135 403 Y HN 0.493 nan 8.280 nan 0.000 0.477 404 Y N 3.445 123.735 120.300 -0.016 0.000 2.532 404 Y HA 0.226 4.776 4.550 0.000 0.000 0.337 404 Y C 0.872 176.953 175.900 0.302 0.000 1.274 404 Y CA -0.774 57.399 58.100 0.121 0.000 1.817 404 Y CB -0.458 38.096 38.460 0.157 0.000 1.769 404 Y HN 0.392 nan 8.280 nan 0.000 0.447 405 V N -0.228 119.834 119.914 0.247 0.000 3.566 405 V HA 0.015 4.135 4.120 0.000 0.000 0.301 405 V C 0.458 176.716 176.094 0.274 0.000 1.105 405 V CA -1.363 61.152 62.300 0.358 0.000 1.142 405 V CB 0.681 32.574 31.823 0.117 0.000 1.107 405 V HN 0.576 nan 8.190 nan 0.000 0.481 406 K N 1.782 122.322 120.400 0.233 0.000 2.338 406 K HA 0.238 4.558 4.320 0.000 0.000 0.290 406 K C 0.320 176.991 176.600 0.118 0.000 1.069 406 K CA 0.109 56.494 56.287 0.163 0.000 0.941 406 K CB 0.586 33.166 32.500 0.133 0.000 1.023 406 K HN 0.977 nan 8.250 nan 0.000 0.477 407 S N 5.477 121.240 115.700 0.104 0.000 2.525 407 S HA 0.203 4.673 4.470 0.000 0.000 0.285 407 S C 0.057 174.685 174.600 0.046 0.000 1.283 407 S CA -0.469 57.773 58.200 0.069 0.000 1.072 407 S CB -0.275 62.965 63.200 0.067 0.000 0.867 407 S HN 0.584 nan 8.310 nan 0.000 0.492 408 I N 1.250 121.841 120.570 0.034 0.000 3.102 408 I HA 0.572 4.742 4.170 0.000 0.000 0.310 408 I C -0.914 175.205 176.117 0.003 0.000 1.246 408 I CA -1.357 59.952 61.300 0.015 0.000 0.979 408 I CB 2.033 40.045 38.000 0.020 0.000 1.267 408 I HN 0.527 nan 8.210 nan 0.000 0.451 409 K N 3.066 123.460 120.400 -0.011 0.000 2.316 409 K HA 0.755 5.075 4.320 0.000 0.000 0.289 409 K C -0.927 175.656 176.600 -0.029 0.000 1.070 409 K CA -0.038 56.236 56.287 -0.020 0.000 0.928 409 K CB 0.779 33.264 32.500 -0.026 0.000 1.039 409 K HN 0.900 nan 8.250 nan 0.000 0.480 410 A N 4.218 127.014 122.820 -0.040 0.000 2.594 410 A HA 0.345 4.665 4.320 0.000 0.000 0.295 410 A C -0.210 177.303 177.584 -0.117 0.000 1.071 410 A CA -0.846 51.157 52.037 -0.057 0.000 0.685 410 A CB 1.716 20.702 19.000 -0.023 0.000 1.285 410 A HN 0.909 nan 8.150 nan 0.000 0.405 411 R N -0.534 119.861 120.500 -0.174 0.000 2.307 411 R HA 0.234 4.574 4.340 0.000 0.000 0.200 411 R C -1.025 174.885 176.300 -0.650 0.000 0.893 411 R CA 0.715 56.562 56.100 -0.421 0.000 1.042 411 R CB 0.254 30.241 30.300 -0.522 0.000 1.059 411 R HN 0.702 nan 8.270 nan 0.000 0.530 412 Y N 0.676 120.861 120.300 -0.192 0.000 2.361 412 Y HA 0.393 4.944 4.550 0.002 0.000 0.337 412 Y C -0.359 175.576 175.900 0.059 0.000 0.965 412 Y CA -1.237 56.794 58.100 -0.115 0.000 1.091 412 Y CB 1.420 39.776 38.460 -0.173 0.000 1.182 412 Y HN -0.104 nan 8.280 nan 0.000 0.450 413 I N 1.143 121.842 120.570 0.216 0.000 2.525 413 I HA 0.689 4.859 4.170 0.000 0.000 0.301 413 I C -0.402 175.914 176.117 0.332 0.000 0.992 413 I CA -1.131 60.348 61.300 0.299 0.000 1.162 413 I CB 1.970 40.059 38.000 0.147 0.000 1.332 413 I HN 0.514 nan 8.210 nan 0.000 0.458 414 R N 4.715 125.382 120.500 0.278 0.000 2.422 414 R HA 0.488 4.828 4.340 0.000 0.000 0.307 414 R C -1.492 174.827 176.300 0.032 0.000 1.004 414 R CA -0.905 55.195 56.100 0.000 0.000 0.882 414 R CB 1.356 31.360 30.300 -0.493 0.000 1.164 414 R HN 0.743 nan 8.270 nan 0.000 0.489 415 L N 4.471 125.713 121.223 0.030 0.000 2.319 415 L HA 0.397 4.737 4.340 0.000 0.000 0.280 415 L C -0.525 176.240 176.870 -0.175 0.000 1.099 415 L CA 0.677 55.481 54.840 -0.061 0.000 0.828 415 L CB 1.335 43.383 42.059 -0.019 0.000 1.150 415 L HN 0.718 nan 8.230 nan 0.000 0.442 416 T N 3.672 118.085 114.554 -0.236 0.000 2.907 416 T HA 0.681 5.031 4.350 0.000 0.000 0.292 416 T C -0.429 174.162 174.700 -0.181 0.000 1.043 416 T CA -0.612 61.379 62.100 -0.182 0.000 1.003 416 T CB 1.023 69.786 68.868 -0.175 0.000 1.084 416 T HN 0.501 nan 8.240 nan 0.000 0.483 417 I N 4.621 125.129 120.570 -0.104 0.000 2.464 417 I HA 0.349 4.519 4.170 0.000 0.000 0.277 417 I C -2.157 173.871 176.117 -0.147 0.000 1.040 417 I CA -2.506 58.730 61.300 -0.107 0.000 1.153 417 I CB 2.078 40.074 38.000 -0.007 0.000 1.274 417 I HN 0.513 nan 8.210 nan 0.000 0.469 418 P HA -0.019 nan 4.420 nan 0.000 0.271 418 P C -0.275 176.939 177.300 -0.144 0.000 1.244 418 P CA -0.023 62.999 63.100 -0.129 0.000 0.793 418 P CB 1.036 32.672 31.700 -0.106 0.000 0.984 419 D N -0.414 119.912 120.400 -0.123 0.000 2.561 419 D HA 0.043 4.683 4.640 0.000 0.000 0.232 419 D C -0.354 175.897 176.300 -0.081 0.000 1.198 419 D CA 0.062 53.992 54.000 -0.116 0.000 0.826 419 D CB -0.849 39.892 40.800 -0.099 0.000 0.992 419 D HN 0.255 nan 8.370 nan 0.000 0.490 420 D N -3.329 117.026 120.400 -0.075 0.000 2.704 420 D HA 0.165 4.805 4.640 0.000 0.000 0.291 420 D C 1.391 177.663 176.300 -0.046 0.000 1.610 420 D CA -0.382 53.586 54.000 -0.054 0.000 0.807 420 D CB -0.190 40.582 40.800 -0.047 0.000 1.233 420 D HN 0.053 nan 8.370 nan 0.000 0.445 421 G N -0.119 108.650 108.800 -0.052 0.000 2.887 421 G HA2 0.409 4.369 3.960 0.000 0.000 0.211 421 G HA3 0.409 4.369 3.960 0.000 0.000 0.211 421 G C 1.332 176.218 174.900 -0.023 0.000 1.152 421 G CA -0.020 45.059 45.100 -0.035 0.000 0.769 421 G HN 0.906 nan 8.290 nan 0.000 0.541 422 G N -0.018 108.764 108.800 -0.031 0.000 2.132 422 G HA2 -0.274 3.686 3.960 0.000 0.000 0.234 422 G HA3 -0.274 3.686 3.960 0.000 0.000 0.234 422 G C 0.248 175.128 174.900 -0.033 0.000 0.989 422 G CA -0.028 45.057 45.100 -0.024 0.000 0.676 422 G HN 0.421 nan 8.290 nan 0.000 0.522 423 N N 0.274 118.940 118.700 -0.056 0.000 2.297 423 N HA 0.508 5.249 4.740 0.000 0.000 0.232 423 N C 0.505 175.971 175.510 -0.075 0.000 1.311 423 N CA 0.911 53.914 53.050 -0.077 0.000 0.897 423 N CB 1.303 39.720 38.487 -0.117 0.000 1.137 423 N HN 0.587 nan 8.380 nan 0.000 0.449 424 S N -1.929 113.728 115.700 -0.071 0.000 2.634 424 S HA 0.348 4.818 4.470 0.000 0.000 0.296 424 S C 0.883 175.485 174.600 0.003 0.000 1.104 424 S CA -0.456 57.723 58.200 -0.035 0.000 0.920 424 S CB 0.815 64.003 63.200 -0.020 0.000 1.111 424 S HN 0.568 nan 8.310 nan 0.000 0.493 425 T N -0.148 114.449 114.554 0.072 0.000 3.160 425 T HA 0.160 4.510 4.350 0.000 0.000 0.257 425 T C 0.436 175.284 174.700 0.247 0.000 1.147 425 T CA 0.233 62.476 62.100 0.238 0.000 1.064 425 T CB -0.506 68.509 68.868 0.245 0.000 0.949 425 T HN 0.367 nan 8.240 nan 0.000 0.526 426 V N 2.020 122.000 119.914 0.110 0.000 2.406 426 V HA 0.725 4.845 4.120 0.000 0.000 0.272 426 V C 0.186 176.225 176.094 -0.091 0.000 1.043 426 V CA -0.532 61.790 62.300 0.036 0.000 0.915 426 V CB 0.193 32.006 31.823 -0.017 0.000 0.988 426 V HN 0.686 nan 8.190 nan 0.000 0.466 427 A N 4.546 127.199 122.820 -0.278 0.000 2.491 427 A HA 0.895 5.215 4.320 0.000 0.000 0.293 427 A C -0.659 176.510 177.584 -0.692 0.000 1.047 427 A CA -0.000 51.842 52.037 -0.324 0.000 0.735 427 A CB 1.584 20.587 19.000 0.005 0.000 1.281 427 A HN 1.457 nan 8.150 nan 0.000 0.398 428 A N 2.116 124.663 122.820 -0.454 0.000 2.455 428 A HA 0.864 5.185 4.320 0.000 0.000 0.300 428 A C -1.152 176.486 177.584 0.091 0.000 1.040 428 A CA -0.317 51.534 52.037 -0.310 0.000 0.697 428 A CB 0.946 19.686 19.000 -0.434 0.000 1.265 428 A HN 0.968 nan 8.150 nan 0.000 0.407 429 I N 2.209 123.009 120.570 0.383 0.000 2.571 429 I HA 0.333 4.503 4.170 0.000 0.000 0.289 429 I C 1.010 177.371 176.117 0.407 0.000 1.115 429 I CA -0.584 60.962 61.300 0.410 0.000 1.045 429 I CB 2.418 40.706 38.000 0.481 0.000 1.238 429 I HN 0.887 nan 8.210 nan 0.000 0.424 430 R N 2.482 123.159 120.500 0.294 0.000 2.062 430 R HA 0.119 4.459 4.340 0.000 0.000 0.229 430 R C -0.075 176.363 176.300 0.230 0.000 1.128 430 R CA 0.906 57.175 56.100 0.282 0.000 0.960 430 R CB 0.187 30.594 30.300 0.177 0.000 0.855 430 R HN 0.523 nan 8.270 nan 0.000 0.432 431 E N -0.084 120.231 120.200 0.191 0.000 2.372 431 E HA 0.261 4.611 4.350 0.000 0.000 0.279 431 E C -1.698 174.999 176.600 0.161 0.000 0.946 431 E CA -0.544 55.945 56.400 0.150 0.000 0.769 431 E CB 2.538 32.291 29.700 0.089 0.000 1.230 431 E HN -0.018 nan 8.360 nan 0.000 0.442 432 L N 1.990 123.312 121.223 0.165 0.000 2.333 432 L HA 0.519 4.859 4.340 0.000 0.000 0.280 432 L C -1.291 175.669 176.870 0.150 0.000 1.004 432 L CA -0.360 54.591 54.840 0.186 0.000 0.820 432 L CB 1.100 43.301 42.059 0.237 0.000 1.247 432 L HN 0.395 nan 8.230 nan 0.000 0.416 433 D N 3.105 123.563 120.400 0.096 0.000 2.477 433 D HA 0.597 5.238 4.640 0.000 0.000 0.234 433 D C -1.196 175.149 176.300 0.074 0.000 1.048 433 D CA -0.310 53.724 54.000 0.056 0.000 0.959 433 D CB 2.647 43.429 40.800 -0.030 0.000 1.408 433 D HN 0.197 nan 8.370 nan 0.000 0.496 434 V N 1.248 121.233 119.914 0.118 0.000 2.443 434 V HA 0.312 4.433 4.120 0.000 0.000 0.293 434 V C -0.555 175.563 176.094 0.039 0.000 1.021 434 V CA -0.853 61.510 62.300 0.106 0.000 0.848 434 V CB 1.403 33.388 31.823 0.270 0.000 0.998 434 V HN 0.371 nan 8.190 nan 0.000 0.424 435 K N 3.586 123.967 120.400 -0.032 0.000 2.211 435 K HA 0.802 5.122 4.320 0.000 0.000 0.275 435 K C 0.361 176.949 176.600 -0.021 0.000 1.024 435 K CA -0.227 56.036 56.287 -0.040 0.000 0.887 435 K CB 1.993 34.442 32.500 -0.085 0.000 1.084 435 K HN 0.911 nan 8.250 nan 0.000 0.463 436 G N 0.675 109.475 108.800 0.000 0.000 2.435 436 G HA2 0.305 4.265 3.960 0.000 0.000 0.296 436 G HA3 0.305 4.265 3.960 0.000 0.000 0.296 436 G C -1.344 173.565 174.900 0.014 0.000 1.240 436 G CA -0.578 44.528 45.100 0.010 0.000 0.872 436 G HN 0.520 nan 8.290 nan 0.000 0.480 437 T N -1.618 112.946 114.554 0.017 0.000 2.893 437 T HA 0.622 4.973 4.350 0.000 0.000 0.293 437 T C -0.295 174.416 174.700 0.019 0.000 1.027 437 T CA -0.696 61.413 62.100 0.016 0.000 0.988 437 T CB 1.736 70.610 68.868 0.011 0.000 1.043 437 T HN 0.549 nan 8.240 nan 0.000 0.461 438 I N 3.007 123.588 120.570 0.019 0.000 2.662 438 I HA 0.143 4.314 4.170 0.000 0.000 0.285 438 I C 0.214 176.336 176.117 0.009 0.000 1.161 438 I CA -0.463 60.848 61.300 0.018 0.000 1.415 438 I CB 0.516 38.527 38.000 0.018 0.000 1.385 438 I HN 0.704 nan 8.210 nan 0.000 0.552 439 I N 8.571 129.143 120.570 0.003 0.000 2.802 439 I HA 0.231 4.401 4.170 0.000 0.000 0.307 439 I C -0.318 175.795 176.117 -0.006 0.000 1.232 439 I CA -0.090 61.209 61.300 -0.002 0.000 1.060 439 I CB -0.701 37.296 38.000 -0.005 0.000 1.866 439 I HN 0.764 nan 8.210 nan 0.000 0.568 440 N N 0.000 118.698 118.700 -0.003 0.000 1.763 440 N HA 0.000 4.740 4.740 0.000 0.000 0.220 440 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 440 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 440 N HN 0.000 nan 8.380 nan 0.000 0.667