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 1gvj_1_B DATA FIRST_RESID 296 DATA SEQUENCE MNHKPKGTFK DYVRDRADLN KDKPVIPAAA LAGYTGSGPI QLWQFLLELL DATA SEQUENCE TDKSCQSFIS WTGDGWEFKL SDPDEVARRW GKRKNKPKMN YEKLSRGLRY DATA SEQUENCE YYDKNIIHKT AGKRYVYRFV CDLQSLLGYT PEELHAMLDV KPDADE 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 296 M HA 0.000 nan 4.480 nan 0.000 0.227 296 M C 0.000 176.305 176.300 0.008 0.000 1.140 296 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 296 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 297 N N -0.033 118.681 118.700 0.024 0.000 2.961 297 N HA 0.549 5.286 4.740 -0.004 0.000 0.245 297 N C -1.535 174.035 175.510 0.100 0.000 1.404 297 N CA -0.723 52.355 53.050 0.047 0.000 0.880 297 N CB 0.895 39.393 38.487 0.018 0.000 1.461 297 N HN 0.272 nan 8.380 nan 0.000 0.510 298 H N -0.599 118.471 119.070 -0.001 0.000 2.569 298 H HA 0.645 5.201 4.556 -0.001 0.000 0.357 298 H C -1.128 174.203 175.328 0.006 0.000 1.153 298 H CA -0.536 55.516 56.048 0.007 0.000 1.193 298 H CB 1.302 31.071 29.762 0.012 0.000 1.602 298 H HN 0.593 nan 8.280 nan 0.000 0.523 299 K N 4.629 124.590 120.400 -0.732 0.000 2.118 299 K HA 0.228 4.546 4.320 -0.004 0.000 0.254 299 K C -1.698 174.508 176.600 -0.656 0.000 0.961 299 K CA -1.823 54.164 56.287 -0.500 0.000 0.876 299 K CB 1.168 33.500 32.500 -0.280 0.000 1.077 299 K HN 0.499 nan 8.250 nan 0.000 0.440 300 P HA -0.200 nan 4.420 nan 0.000 0.222 300 P C -0.836 176.421 177.300 -0.073 0.000 1.142 300 P CA 1.441 64.470 63.100 -0.118 0.000 0.788 300 P CB 0.308 31.977 31.700 -0.052 0.000 0.767 301 K N -0.530 119.798 120.400 -0.121 0.000 2.588 301 K HA 0.510 4.827 4.320 -0.004 0.000 0.250 301 K C -0.670 175.929 176.600 -0.002 0.000 0.972 301 K CA -0.436 55.841 56.287 -0.016 0.000 0.821 301 K CB 2.304 34.807 32.500 0.005 0.000 1.249 301 K HN 0.092 nan 8.250 nan 0.000 0.442 302 G N 2.084 110.938 108.800 0.090 0.000 3.399 302 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.685 302 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.685 302 G C -0.081 174.916 174.900 0.162 0.000 0.952 302 G CA -0.320 44.850 45.100 0.118 0.000 0.793 302 G HN 0.628 nan 8.290 nan 0.000 0.492 303 T N 0.782 115.459 114.554 0.205 0.000 2.810 303 T HA 0.600 4.948 4.350 -0.004 0.000 0.277 303 T C 1.395 176.224 174.700 0.214 0.000 0.973 303 T CA 0.325 62.562 62.100 0.229 0.000 0.949 303 T CB 1.166 70.144 68.868 0.183 0.000 1.075 303 T HN 1.254 nan 8.240 nan 0.000 0.537 304 F N 0.936 120.939 119.950 0.089 0.000 2.134 304 F HA 0.049 4.572 4.527 -0.006 0.000 0.299 304 F C 2.479 178.373 175.800 0.158 0.000 1.097 304 F CA 1.656 59.714 58.000 0.097 0.000 1.264 304 F CB -0.364 38.666 39.000 0.049 0.000 1.001 304 F HN 0.696 nan 8.300 nan 0.000 0.479 305 K N 0.140 120.577 120.400 0.062 0.000 2.063 305 K HA -0.207 4.110 4.320 -0.004 0.000 0.208 305 K C 1.728 178.284 176.600 -0.074 0.000 1.048 305 K CA 2.007 58.268 56.287 -0.044 0.000 0.928 305 K CB -0.300 32.231 32.500 0.052 0.000 0.713 305 K HN 0.251 nan 8.250 nan 0.000 0.442 306 D N -0.410 119.993 120.400 0.005 0.000 2.117 306 D HA -0.181 4.457 4.640 -0.004 0.000 0.198 306 D C 1.711 178.008 176.300 -0.005 0.000 0.982 306 D CA 0.951 54.958 54.000 0.011 0.000 0.828 306 D CB -0.412 40.422 40.800 0.057 0.000 0.967 306 D HN 0.298 nan 8.370 nan 0.000 0.464 307 Y N 1.969 122.187 120.300 -0.137 0.000 2.128 307 Y HA -0.257 4.291 4.550 -0.005 0.000 0.284 307 Y C 2.210 177.976 175.900 -0.222 0.000 1.154 307 Y CA 1.309 59.318 58.100 -0.151 0.000 1.149 307 Y CB -0.381 38.001 38.460 -0.130 0.000 0.976 307 Y HN -0.216 nan 8.280 nan 0.000 0.505 308 V N 0.682 120.394 119.914 -0.335 0.000 2.295 308 V HA -0.287 3.830 4.120 -0.004 0.000 0.246 308 V C 2.473 178.414 176.094 -0.255 0.000 1.049 308 V CA 2.234 64.302 62.300 -0.386 0.000 1.024 308 V CB -0.764 30.803 31.823 -0.426 0.000 0.648 308 V HN 0.292 nan 8.190 nan 0.000 0.447 309 R N 0.896 121.289 120.500 -0.179 0.000 2.091 309 R HA -0.165 4.173 4.340 -0.004 0.000 0.238 309 R C 1.873 178.102 176.300 -0.117 0.000 1.136 309 R CA 2.045 58.075 56.100 -0.116 0.000 0.959 309 R CB -0.843 29.414 30.300 -0.073 0.000 0.856 309 R HN 0.517 nan 8.270 nan 0.000 0.437 310 D N -0.285 120.036 120.400 -0.132 0.000 2.144 310 D HA -0.108 4.529 4.640 -0.004 0.000 0.200 310 D C 1.952 178.159 176.300 -0.155 0.000 0.978 310 D CA 1.104 55.034 54.000 -0.118 0.000 0.833 310 D CB -0.141 40.603 40.800 -0.095 0.000 0.961 310 D HN 0.284 nan 8.370 nan 0.000 0.470 311 R N 0.550 120.899 120.500 -0.250 0.000 2.092 311 R HA 0.036 4.373 4.340 -0.004 0.000 0.231 311 R C 2.270 178.482 176.300 -0.146 0.000 1.119 311 R CA 1.065 57.022 56.100 -0.239 0.000 0.970 311 R CB -0.178 29.898 30.300 -0.373 0.000 0.864 311 R HN 0.082 nan 8.270 nan 0.000 0.440 312 A N 1.447 124.186 122.820 -0.135 0.000 1.933 312 A HA -0.169 4.149 4.320 -0.004 0.000 0.218 312 A C 1.362 178.907 177.584 -0.064 0.000 1.175 312 A CA 1.628 53.613 52.037 -0.087 0.000 0.628 312 A CB -0.268 18.685 19.000 -0.078 0.000 0.814 312 A HN 0.173 nan 8.150 nan 0.000 0.444 313 D N -0.366 119.994 120.400 -0.066 0.000 2.371 313 D HA -0.004 4.634 4.640 -0.004 0.000 0.221 313 D C 1.169 177.444 176.300 -0.041 0.000 0.986 313 D CA 0.624 54.596 54.000 -0.046 0.000 0.899 313 D CB -0.015 40.760 40.800 -0.042 0.000 0.902 313 D HN 0.444 nan 8.370 nan 0.000 0.530 314 L N 0.353 121.546 121.223 -0.050 0.000 2.700 314 L HA 0.122 4.459 4.340 -0.004 0.000 0.234 314 L C 0.080 176.931 176.870 -0.033 0.000 1.156 314 L CA -0.115 54.702 54.840 -0.038 0.000 0.946 314 L CB 0.002 42.035 42.059 -0.042 0.000 1.216 314 L HN -0.113 nan 8.230 nan 0.000 0.493 315 N N 0.619 119.297 118.700 -0.036 0.000 2.741 315 N HA -0.173 4.564 4.740 -0.004 0.000 0.250 315 N C -0.063 175.428 175.510 -0.032 0.000 1.115 315 N CA 1.030 54.061 53.050 -0.031 0.000 0.724 315 N CB -0.958 37.514 38.487 -0.024 0.000 1.090 315 N HN 0.456 nan 8.380 nan 0.000 0.558 316 K N 0.285 120.661 120.400 -0.041 0.000 2.132 316 K HA 0.269 4.587 4.320 -0.004 0.000 0.241 316 K C 0.571 177.150 176.600 -0.035 0.000 1.000 316 K CA -0.639 55.627 56.287 -0.035 0.000 0.911 316 K CB 0.764 33.236 32.500 -0.047 0.000 1.093 316 K HN -0.043 nan 8.250 nan 0.000 0.460 317 D N 0.437 120.828 120.400 -0.016 0.000 3.079 317 D HA -0.158 4.480 4.640 -0.004 0.000 0.214 317 D C -0.625 175.674 176.300 -0.002 0.000 1.145 317 D CA 1.291 55.290 54.000 -0.002 0.000 0.958 317 D CB -0.671 40.122 40.800 -0.012 0.000 1.117 317 D HN 0.514 nan 8.370 nan 0.000 0.416 318 K N 0.401 120.794 120.400 -0.011 0.000 3.271 318 K HA 0.211 4.528 4.320 -0.004 0.000 0.192 318 K C -2.478 174.111 176.600 -0.019 0.000 1.108 318 K CA -0.994 55.286 56.287 -0.010 0.000 0.902 318 K CB 1.699 34.191 32.500 -0.012 0.000 0.889 318 K HN 0.099 nan 8.250 nan 0.000 0.520 319 P HA 0.010 nan 4.420 nan 0.000 0.268 319 P C 1.125 178.398 177.300 -0.045 0.000 1.205 319 P CA -0.164 62.911 63.100 -0.042 0.000 0.771 319 P CB 1.473 33.141 31.700 -0.053 0.000 0.858 320 V N 2.656 122.530 119.914 -0.067 0.000 2.427 320 V HA -0.128 3.990 4.120 -0.004 0.000 0.248 320 V C 1.392 177.424 176.094 -0.103 0.000 1.051 320 V CA 1.478 63.719 62.300 -0.099 0.000 1.048 320 V CB -0.520 31.184 31.823 -0.197 0.000 0.666 320 V HN 0.486 nan 8.190 nan 0.000 0.456 321 I N 1.207 121.716 120.570 -0.101 0.000 2.621 321 I HA 0.365 4.532 4.170 -0.004 0.000 0.276 321 I C -2.828 173.245 176.117 -0.074 0.000 1.118 321 I CA -2.702 58.544 61.300 -0.090 0.000 1.159 321 I CB 0.431 38.363 38.000 -0.113 0.000 1.357 321 I HN 0.137 nan 8.210 nan 0.000 0.513 322 P HA 0.138 nan 4.420 nan 0.000 0.267 322 P C 0.948 178.236 177.300 -0.020 0.000 1.205 322 P CA 0.141 63.229 63.100 -0.019 0.000 0.765 322 P CB 1.246 32.949 31.700 0.005 0.000 0.828 323 A N 4.581 127.401 122.820 -0.000 0.000 1.908 323 A HA -0.187 4.131 4.320 -0.004 0.000 0.218 323 A C 2.121 179.714 177.584 0.014 0.000 1.181 323 A CA 2.189 54.226 52.037 0.001 0.000 0.627 323 A CB -1.582 17.492 19.000 0.124 0.000 0.818 323 A HN 0.534 nan 8.150 nan 0.000 0.445 324 A N -0.244 122.606 122.820 0.049 0.000 1.902 324 A HA 0.153 4.470 4.320 -0.004 0.000 0.217 324 A C 2.499 180.107 177.584 0.041 0.000 1.181 324 A CA 2.133 54.199 52.037 0.048 0.000 0.623 324 A CB -0.973 18.061 19.000 0.055 0.000 0.818 324 A HN 1.060 nan 8.150 nan 0.000 0.443 325 A N -0.663 122.178 122.820 0.035 0.000 1.898 325 A HA -0.002 4.315 4.320 -0.004 0.000 0.216 325 A C 2.105 179.730 177.584 0.068 0.000 1.181 325 A CA 1.668 53.731 52.037 0.045 0.000 0.620 325 A CB -0.586 18.429 19.000 0.025 0.000 0.819 325 A HN 0.623 nan 8.150 nan 0.000 0.442 326 L N -0.266 120.977 121.223 0.033 0.000 2.083 326 L HA -0.033 4.304 4.340 -0.004 0.000 0.209 326 L C 2.633 179.548 176.870 0.076 0.000 1.083 326 L CA 1.989 56.864 54.840 0.059 0.000 0.752 326 L CB -0.714 41.305 42.059 -0.067 0.000 0.899 326 L HN 0.346 nan 8.230 nan 0.000 0.433 327 A N -0.782 122.048 122.820 0.016 0.000 1.930 327 A HA -0.022 4.295 4.320 -0.004 0.000 0.217 327 A C 2.327 179.951 177.584 0.067 0.000 1.175 327 A CA 1.369 53.421 52.037 0.026 0.000 0.627 327 A CB -1.417 17.594 19.000 0.017 0.000 0.815 327 A HN 0.497 nan 8.150 nan 0.000 0.443 328 G N -1.608 107.241 108.800 0.082 0.000 2.402 328 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.216 328 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.216 328 G C 1.554 176.528 174.900 0.124 0.000 1.162 328 G CA 1.247 46.400 45.100 0.089 0.000 0.777 328 G HN 0.571 nan 8.290 nan 0.000 0.539 329 Y N 2.540 122.858 120.300 0.030 0.000 2.181 329 Y HA -0.169 4.378 4.550 -0.005 0.000 0.288 329 Y C 3.021 178.954 175.900 0.055 0.000 1.146 329 Y CA 2.289 60.413 58.100 0.039 0.000 1.164 329 Y CB -0.543 37.940 38.460 0.039 0.000 0.982 329 Y HN 0.258 nan 8.280 nan 0.000 0.515 330 T N -3.001 111.528 114.554 -0.042 0.000 3.088 330 T HA 0.205 4.553 4.350 -0.004 0.000 0.259 330 T C 1.574 176.255 174.700 -0.033 0.000 1.122 330 T CA 0.532 62.575 62.100 -0.096 0.000 1.095 330 T CB -0.773 68.168 68.868 0.122 0.000 0.930 330 T HN 0.759 nan 8.240 nan 0.000 0.508 331 G N 1.667 110.467 108.800 0.001 0.000 2.246 331 G HA2 -0.296 3.661 3.960 -0.004 0.000 0.273 331 G HA3 -0.296 3.661 3.960 -0.004 0.000 0.273 331 G C 0.814 175.743 174.900 0.048 0.000 1.055 331 G CA 0.688 45.798 45.100 0.018 0.000 0.851 331 G HN 1.120 nan 8.290 nan 0.000 0.500 332 S N -1.115 114.629 115.700 0.073 0.000 2.558 332 S HA 0.442 4.909 4.470 -0.004 0.000 0.217 332 S C 2.256 176.905 174.600 0.082 0.000 0.975 332 S CA 1.119 59.381 58.200 0.103 0.000 0.912 332 S CB 0.269 63.555 63.200 0.143 0.000 0.776 332 S HN 2.483 nan 8.310 nan 0.000 0.526 333 G N 2.047 110.883 108.800 0.060 0.000 2.609 333 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.288 333 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.288 333 G C -2.571 172.358 174.900 0.048 0.000 1.211 333 G CA -0.267 44.862 45.100 0.048 0.000 0.963 333 G HN 0.589 nan 8.290 nan 0.000 0.541 334 P HA 0.485 nan 4.420 nan 0.000 0.272 334 P C 0.498 177.842 177.300 0.073 0.000 1.230 334 P CA -0.623 62.505 63.100 0.046 0.000 0.788 334 P CB 0.358 32.078 31.700 0.034 0.000 0.949 335 I N 1.903 122.522 120.570 0.081 0.000 2.752 335 I HA 0.012 4.179 4.170 -0.004 0.000 0.287 335 I C 0.866 177.116 176.117 0.221 0.000 1.188 335 I CA 0.379 61.750 61.300 0.119 0.000 1.427 335 I CB -0.387 37.721 38.000 0.180 0.000 1.365 335 I HN 0.334 nan 8.210 nan 0.000 0.585 336 Q N 3.905 123.769 119.800 0.106 0.000 2.226 336 Q HA 0.224 4.562 4.340 -0.004 0.000 0.256 336 Q C 0.812 176.822 176.000 0.016 0.000 0.962 336 Q CA -0.882 55.022 55.803 0.168 0.000 0.887 336 Q CB 1.921 30.722 28.738 0.106 0.000 1.282 336 Q HN 0.480 nan 8.270 nan 0.000 0.449 337 L N 2.709 123.944 121.223 0.019 0.000 2.042 337 L HA -0.153 4.184 4.340 -0.004 0.000 0.210 337 L C 1.982 178.790 176.870 -0.104 0.000 1.076 337 L CA 1.998 56.551 54.840 -0.477 0.000 0.749 337 L CB -0.629 41.273 42.059 -0.261 0.000 0.893 337 L HN 0.825 nan 8.230 nan 0.000 0.432 338 W N -0.432 120.881 121.300 0.022 0.000 2.374 338 W HA -0.200 4.458 4.660 -0.004 0.000 0.288 338 W C 1.793 178.327 176.519 0.026 0.000 1.218 338 W CA 1.035 58.328 57.345 -0.088 0.000 1.245 338 W CB -1.241 27.985 29.460 -0.389 0.000 1.126 338 W HN 0.357 nan 8.180 nan 0.000 0.545 339 Q N -0.044 119.273 119.800 -0.804 0.000 2.123 339 Q HA -0.134 4.204 4.340 -0.004 0.000 0.199 339 Q C 2.217 178.067 176.000 -0.249 0.000 0.966 339 Q CA 1.692 57.050 55.803 -0.742 0.000 0.845 339 Q CB -0.708 27.527 28.738 -0.838 0.000 0.907 339 Q HN 0.221 nan 8.270 nan 0.000 0.439 340 F N 1.434 121.216 119.950 -0.280 0.000 2.134 340 F HA -0.152 4.372 4.527 -0.005 0.000 0.299 340 F C 1.668 177.384 175.800 -0.139 0.000 1.097 340 F CA 1.175 59.089 58.000 -0.144 0.000 1.264 340 F CB -0.077 38.828 39.000 -0.159 0.000 1.001 340 F HN -0.044 nan 8.300 nan 0.000 0.479 341 L N -0.447 120.664 121.223 -0.187 0.000 2.083 341 L HA -0.237 4.100 4.340 -0.004 0.000 0.209 341 L C 2.506 179.196 176.870 -0.301 0.000 1.083 341 L CA 1.068 55.746 54.840 -0.270 0.000 0.752 341 L CB -0.806 41.152 42.059 -0.169 0.000 0.899 341 L HN 0.199 nan 8.230 nan 0.000 0.433 342 L N -0.300 120.815 121.223 -0.179 0.000 2.083 342 L HA -0.225 4.112 4.340 -0.004 0.000 0.209 342 L C 2.646 179.388 176.870 -0.213 0.000 1.083 342 L CA 1.229 55.944 54.840 -0.208 0.000 0.752 342 L CB -0.377 41.549 42.059 -0.222 0.000 0.899 342 L HN 0.372 nan 8.230 nan 0.000 0.433 343 E N 0.665 120.711 120.200 -0.256 0.000 2.031 343 E HA -0.230 4.117 4.350 -0.004 0.000 0.193 343 E C 2.377 178.805 176.600 -0.287 0.000 0.994 343 E CA 1.164 57.423 56.400 -0.235 0.000 0.800 343 E CB -0.066 29.500 29.700 -0.223 0.000 0.752 343 E HN 0.421 nan 8.360 nan 0.000 0.447 344 L N 0.645 121.599 121.223 -0.447 0.000 2.042 344 L HA -0.220 4.117 4.340 -0.004 0.000 0.210 344 L C 2.636 179.286 176.870 -0.366 0.000 1.076 344 L CA 0.967 55.562 54.840 -0.407 0.000 0.749 344 L CB -0.411 41.376 42.059 -0.453 0.000 0.893 344 L HN 0.295 nan 8.230 nan 0.000 0.432 345 L N -0.452 120.530 121.223 -0.403 0.000 2.376 345 L HA -0.101 4.236 4.340 -0.004 0.000 0.219 345 L C 1.877 178.689 176.870 -0.097 0.000 1.133 345 L CA 1.250 55.807 54.840 -0.472 0.000 0.816 345 L CB -0.445 41.080 42.059 -0.891 0.000 0.933 345 L HN 0.428 nan 8.230 nan 0.000 0.449 346 T N -5.599 108.924 114.554 -0.051 0.000 3.228 346 T HA 0.113 4.461 4.350 -0.004 0.000 0.278 346 T C 0.074 174.751 174.700 -0.038 0.000 1.014 346 T CA -0.519 61.601 62.100 0.033 0.000 0.904 346 T CB -0.021 68.850 68.868 0.004 0.000 1.110 346 T HN -0.069 nan 8.240 nan 0.000 0.541 347 D N 1.350 121.698 120.400 -0.088 0.000 2.441 347 D HA 0.330 4.967 4.640 -0.004 0.000 0.231 347 D C 1.039 177.285 176.300 -0.091 0.000 1.073 347 D CA -0.548 53.400 54.000 -0.087 0.000 0.850 347 D CB 1.913 42.648 40.800 -0.108 0.000 1.062 347 D HN -0.051 nan 8.370 nan 0.000 0.524 348 K N 1.832 122.199 120.400 -0.055 0.000 2.160 348 K HA -0.176 4.141 4.320 -0.004 0.000 0.206 348 K C 1.586 178.146 176.600 -0.067 0.000 1.047 348 K CA 1.934 58.191 56.287 -0.049 0.000 0.930 348 K CB -0.216 32.268 32.500 -0.027 0.000 0.720 348 K HN 0.344 nan 8.250 nan 0.000 0.450 349 S N -1.560 114.104 115.700 -0.059 0.000 2.555 349 S HA -0.072 4.396 4.470 -0.004 0.000 0.230 349 S C 1.640 176.201 174.600 -0.066 0.000 0.978 349 S CA 0.745 58.923 58.200 -0.038 0.000 0.934 349 S CB -0.610 62.587 63.200 -0.004 0.000 0.766 349 S HN 0.357 nan 8.310 nan 0.000 0.533 350 C N 1.207 120.381 119.300 -0.211 0.000 2.906 350 C HA 0.334 4.792 4.460 -0.004 0.000 0.274 350 C C 2.279 176.809 174.990 -0.767 0.000 1.257 350 C CA -0.593 58.066 59.018 -0.598 0.000 1.695 350 C CB -1.209 26.122 27.740 -0.682 0.000 1.958 350 C HN 0.624 nan 8.230 nan 0.000 0.619 351 Q N 1.688 121.270 119.800 -0.364 0.000 2.364 351 Q HA -0.154 4.184 4.340 -0.004 0.000 0.209 351 Q C 2.218 178.096 176.000 -0.203 0.000 0.977 351 Q CA 1.806 57.451 55.803 -0.264 0.000 0.885 351 Q CB -0.107 28.555 28.738 -0.128 0.000 0.941 351 Q HN 0.854 nan 8.270 nan 0.000 0.464 352 S N 0.008 115.617 115.700 -0.151 0.000 2.453 352 S HA -0.092 4.376 4.470 -0.004 0.000 0.231 352 S C 1.429 176.071 174.600 0.070 0.000 1.005 352 S CA 0.635 58.833 58.200 -0.003 0.000 0.949 352 S CB -0.259 62.995 63.200 0.090 0.000 0.774 352 S HN 0.574 nan 8.310 nan 0.000 0.510 353 F N -0.388 119.548 119.950 -0.024 0.000 2.746 353 F HA 0.627 5.153 4.527 -0.002 0.000 0.313 353 F C 0.041 175.826 175.800 -0.024 0.000 1.095 353 F CA -1.188 56.796 58.000 -0.027 0.000 1.224 353 F CB 0.487 39.475 39.000 -0.020 0.000 1.060 353 F HN 0.162 nan 8.300 nan 0.000 0.584 354 I N 1.682 122.053 120.570 -0.333 0.000 2.680 354 I HA 0.576 4.744 4.170 -0.004 0.000 0.291 354 I C -1.384 174.568 176.117 -0.275 0.000 1.244 354 I CA -0.458 60.724 61.300 -0.196 0.000 1.042 354 I CB 1.931 39.826 38.000 -0.174 0.000 1.277 354 I HN 0.212 nan 8.210 nan 0.000 0.423 355 S N 3.869 119.476 115.700 -0.154 0.000 2.588 355 S HA 0.549 5.017 4.470 -0.004 0.000 0.269 355 S C -1.571 172.981 174.600 -0.080 0.000 1.157 355 S CA -0.903 57.190 58.200 -0.178 0.000 0.824 355 S CB 0.772 63.927 63.200 -0.076 0.000 1.126 355 S HN 0.618 nan 8.310 nan 0.000 0.464 356 W N 1.307 122.650 121.300 0.072 0.000 2.170 356 W HA 0.383 5.042 4.660 -0.003 0.000 0.336 356 W C 1.951 178.463 176.519 -0.011 0.000 1.283 356 W CA 0.315 57.713 57.345 0.088 0.000 1.224 356 W CB 0.869 30.299 29.460 -0.049 0.000 1.132 356 W HN 0.971 nan 8.180 nan 0.000 0.571 357 T N -1.551 113.172 114.554 0.281 0.000 3.067 357 T HA 0.244 4.591 4.350 -0.004 0.000 0.257 357 T C 1.483 176.199 174.700 0.028 0.000 1.105 357 T CA 0.652 62.826 62.100 0.124 0.000 1.104 357 T CB -0.055 68.886 68.868 0.122 0.000 0.925 357 T HN 1.095 nan 8.240 nan 0.000 0.498 358 G N 1.187 109.954 108.800 -0.054 0.000 2.195 358 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.224 358 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.224 358 G C -0.163 174.738 174.900 0.001 0.000 0.990 358 G CA 0.008 44.995 45.100 -0.188 0.000 0.639 358 G HN 0.684 nan 8.290 nan 0.000 0.514 359 D N 1.063 121.511 120.400 0.080 0.000 2.499 359 D HA 0.538 5.175 4.640 -0.004 0.000 0.225 359 D C 1.422 177.791 176.300 0.115 0.000 1.124 359 D CA 1.218 55.269 54.000 0.085 0.000 0.938 359 D CB -0.083 40.763 40.800 0.078 0.000 1.014 359 D HN 1.301 nan 8.370 nan 0.000 0.517 360 G N 3.297 112.110 108.800 0.022 0.000 2.622 360 G HA2 -0.339 3.618 3.960 -0.004 0.000 0.307 360 G HA3 -0.339 3.618 3.960 -0.004 0.000 0.307 360 G C 0.538 175.350 174.900 -0.147 0.000 1.226 360 G CA 0.413 45.407 45.100 -0.176 0.000 0.997 360 G HN 0.552 nan 8.290 nan 0.000 0.551 361 W N 2.190 123.637 121.300 0.245 0.000 3.269 361 W HA 0.550 5.207 4.660 -0.005 0.000 0.413 361 W C 1.026 178.033 176.519 0.813 0.000 1.057 361 W CA -0.026 57.614 57.345 0.491 0.000 1.953 361 W CB 0.330 30.072 29.460 0.470 0.000 1.053 361 W HN 0.591 nan 8.180 nan 0.000 0.753 362 E N 1.763 122.402 120.200 0.732 0.000 2.313 362 E HA 0.318 4.665 4.350 -0.004 0.000 0.276 362 E C -0.539 176.475 176.600 0.691 0.000 1.031 362 E CA -0.522 56.206 56.400 0.547 0.000 0.857 362 E CB 0.647 30.512 29.700 0.274 0.000 1.040 362 E HN 0.071 nan 8.360 nan 0.000 0.408 363 F N 1.137 121.275 119.950 0.314 0.000 2.643 363 F HA 0.595 5.119 4.527 -0.005 0.000 0.314 363 F C -1.327 174.550 175.800 0.129 0.000 1.096 363 F CA -1.265 56.828 58.000 0.155 0.000 0.953 363 F CB 0.914 39.865 39.000 -0.082 0.000 1.345 363 F HN 0.301 nan 8.300 nan 0.000 0.468 364 K N 1.524 122.052 120.400 0.214 0.000 2.426 364 K HA 0.736 5.054 4.320 -0.004 0.000 0.251 364 K C -1.943 174.777 176.600 0.200 0.000 0.941 364 K CA -0.892 55.480 56.287 0.140 0.000 0.808 364 K CB 2.609 35.165 32.500 0.095 0.000 1.265 364 K HN 0.852 nan 8.250 nan 0.000 0.432 365 L N 2.928 124.276 121.223 0.208 0.000 2.264 365 L HA 0.215 4.553 4.340 -0.004 0.000 0.287 365 L C 0.549 177.426 176.870 0.012 0.000 1.039 365 L CA -0.548 54.381 54.840 0.148 0.000 0.829 365 L CB 1.462 43.621 42.059 0.166 0.000 1.211 365 L HN 0.863 nan 8.230 nan 0.000 0.427 366 S N 0.629 116.344 115.700 0.025 0.000 2.414 366 S HA -0.060 4.407 4.470 -0.004 0.000 0.227 366 S C 0.533 175.093 174.600 -0.066 0.000 1.022 366 S CA 0.796 58.985 58.200 -0.018 0.000 0.958 366 S CB -0.005 63.209 63.200 0.023 0.000 0.797 366 S HN 0.656 nan 8.310 nan 0.000 0.493 367 D N 0.019 120.418 120.400 -0.001 0.000 2.405 367 D HA 0.317 4.954 4.640 -0.004 0.000 0.264 367 D C -2.364 173.900 176.300 -0.061 0.000 1.240 367 D CA -2.138 51.833 54.000 -0.047 0.000 0.893 367 D CB 1.268 42.088 40.800 0.033 0.000 1.198 367 D HN -0.104 nan 8.370 nan 0.000 0.514 368 P HA -0.135 nan 4.420 nan 0.000 0.216 368 P C 0.934 178.234 177.300 -0.000 0.000 1.153 368 P CA 1.060 64.022 63.100 -0.230 0.000 0.858 368 P CB 0.452 31.658 31.700 -0.823 0.000 0.789 369 D N -1.034 119.346 120.400 -0.034 0.000 2.144 369 D HA -0.188 4.449 4.640 -0.004 0.000 0.200 369 D C 1.941 178.238 176.300 -0.006 0.000 0.978 369 D CA 0.893 54.910 54.000 0.029 0.000 0.833 369 D CB -0.260 40.540 40.800 -0.000 0.000 0.961 369 D HN -0.017 nan 8.370 nan 0.000 0.470 370 E N -0.395 119.744 120.200 -0.102 0.000 2.106 370 E HA -0.096 4.252 4.350 -0.004 0.000 0.192 370 E C 1.978 178.459 176.600 -0.198 0.000 0.984 370 E CA 0.753 56.987 56.400 -0.276 0.000 0.806 370 E CB -0.222 29.105 29.700 -0.621 0.000 0.750 370 E HN 0.184 nan 8.360 nan 0.000 0.458 371 V N 0.814 120.742 119.914 0.024 0.000 2.295 371 V HA -0.254 3.863 4.120 -0.004 0.000 0.246 371 V C 2.381 178.667 176.094 0.320 0.000 1.049 371 V CA 1.855 64.317 62.300 0.270 0.000 1.024 371 V CB -0.990 31.029 31.823 0.327 0.000 0.648 371 V HN 0.448 nan 8.190 nan 0.000 0.447 372 A N -0.108 122.867 122.820 0.257 0.000 1.902 372 A HA -0.252 4.066 4.320 -0.004 0.000 0.217 372 A C 2.418 180.130 177.584 0.214 0.000 1.181 372 A CA 2.025 54.231 52.037 0.281 0.000 0.623 372 A CB -0.579 18.569 19.000 0.246 0.000 0.818 372 A HN 0.476 nan 8.150 nan 0.000 0.443 373 R N -0.431 120.139 120.500 0.117 0.000 2.081 373 R HA -0.114 4.223 4.340 -0.004 0.000 0.235 373 R C 2.359 178.703 176.300 0.074 0.000 1.131 373 R CA 1.556 57.689 56.100 0.056 0.000 0.960 373 R CB -0.221 30.076 30.300 -0.004 0.000 0.856 373 R HN 0.518 nan 8.270 nan 0.000 0.436 374 R N -0.622 119.966 120.500 0.147 0.000 2.115 374 R HA -0.166 4.171 4.340 -0.004 0.000 0.230 374 R C 2.111 178.525 176.300 0.189 0.000 1.111 374 R CA 1.437 57.682 56.100 0.241 0.000 0.976 374 R CB -0.434 30.112 30.300 0.410 0.000 0.870 374 R HN 0.510 nan 8.270 nan 0.000 0.445 375 W N 1.304 122.551 121.300 -0.089 0.000 2.355 375 W HA -0.131 4.527 4.660 -0.004 0.000 0.309 375 W C 1.733 178.049 176.519 -0.339 0.000 1.206 375 W CA 1.250 58.266 57.345 -0.547 0.000 1.284 375 W CB -0.232 29.095 29.460 -0.222 0.000 1.145 375 W HN 0.138 nan 8.180 nan 0.000 0.502 376 G N 0.982 109.665 108.800 -0.194 0.000 2.418 376 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.217 376 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.217 376 G C 1.544 176.278 174.900 -0.278 0.000 1.158 376 G CA 1.037 45.957 45.100 -0.300 0.000 0.771 376 G HN 0.233 nan 8.290 nan 0.000 0.545 377 K N -0.284 120.017 120.400 -0.165 0.000 2.097 377 K HA -0.051 4.266 4.320 -0.004 0.000 0.206 377 K C 2.600 179.101 176.600 -0.165 0.000 1.049 377 K CA 0.989 57.206 56.287 -0.118 0.000 0.933 377 K CB -0.063 32.419 32.500 -0.030 0.000 0.717 377 K HN 0.079 nan 8.250 nan 0.000 0.442 378 R N 1.285 121.640 120.500 -0.242 0.000 2.148 378 R HA -0.033 4.304 4.340 -0.004 0.000 0.227 378 R C 0.964 177.042 176.300 -0.371 0.000 1.103 378 R CA 1.394 57.340 56.100 -0.257 0.000 0.983 378 R CB 0.258 30.375 30.300 -0.306 0.000 0.874 378 R HN -0.083 nan 8.270 nan 0.000 0.451 379 K N -0.376 119.689 120.400 -0.558 0.000 2.387 379 K HA 0.129 4.447 4.320 -0.004 0.000 0.203 379 K C -0.410 175.976 176.600 -0.355 0.000 1.030 379 K CA 0.052 56.011 56.287 -0.548 0.000 1.099 379 K CB -0.173 31.778 32.500 -0.916 0.000 0.863 379 K HN 0.340 nan 8.250 nan 0.000 0.529 380 N N 2.096 120.633 118.700 -0.271 0.000 2.738 380 N HA -0.155 4.582 4.740 -0.004 0.000 0.249 380 N C -1.162 174.237 175.510 -0.185 0.000 1.047 380 N CA 0.302 53.241 53.050 -0.185 0.000 0.707 380 N CB -0.190 38.212 38.487 -0.141 0.000 0.937 380 N HN -0.043 nan 8.380 nan 0.000 0.545 381 K N 0.199 120.468 120.400 -0.219 0.000 2.624 381 K HA 0.251 4.569 4.320 -0.004 0.000 0.200 381 K C -2.039 174.479 176.600 -0.136 0.000 1.036 381 K CA -1.419 54.758 56.287 -0.183 0.000 1.029 381 K CB 1.608 33.963 32.500 -0.242 0.000 1.317 381 K HN 0.113 nan 8.250 nan 0.000 0.555 382 P HA -0.117 nan 4.420 nan 0.000 0.221 382 P C 0.795 178.068 177.300 -0.045 0.000 1.145 382 P CA 0.942 64.003 63.100 -0.064 0.000 0.795 382 P CB 0.471 32.140 31.700 -0.053 0.000 0.775 383 K N -1.425 118.947 120.400 -0.045 0.000 2.487 383 K HA 0.112 4.429 4.320 -0.004 0.000 0.192 383 K C 0.778 177.372 176.600 -0.011 0.000 1.027 383 K CA -0.162 56.111 56.287 -0.025 0.000 1.054 383 K CB -0.553 31.931 32.500 -0.026 0.000 0.824 383 K HN 0.235 nan 8.250 nan 0.000 0.510 384 M N 3.103 122.691 119.600 -0.019 0.000 2.284 384 M HA -0.069 4.408 4.480 -0.004 0.000 0.351 384 M C -0.233 176.106 176.300 0.064 0.000 1.443 384 M CA 0.052 55.365 55.300 0.022 0.000 1.031 384 M CB -0.074 32.529 32.600 0.005 0.000 1.893 384 M HN 0.184 nan 8.290 nan 0.000 0.456 385 N N 3.517 122.271 118.700 0.090 0.000 2.902 385 N HA 0.190 4.927 4.740 -0.004 0.000 0.268 385 N C -0.220 175.392 175.510 0.170 0.000 1.450 385 N CA -0.731 52.391 53.050 0.120 0.000 0.819 385 N CB -0.083 38.458 38.487 0.091 0.000 1.540 385 N HN 0.545 nan 8.380 nan 0.000 0.545 386 Y N -0.188 120.163 120.300 0.085 0.000 2.274 386 Y HA -0.043 4.504 4.550 -0.005 0.000 0.290 386 Y C 2.039 178.003 175.900 0.107 0.000 1.145 386 Y CA 1.818 59.984 58.100 0.110 0.000 1.203 386 Y CB 0.032 38.566 38.460 0.123 0.000 0.984 386 Y HN 0.718 nan 8.280 nan 0.000 0.533 387 E N 0.763 120.962 120.200 -0.000 0.000 2.058 387 E HA -0.236 4.112 4.350 -0.004 0.000 0.194 387 E C 1.852 178.379 176.600 -0.123 0.000 0.997 387 E CA 1.703 58.055 56.400 -0.080 0.000 0.801 387 E CB -0.034 29.672 29.700 0.010 0.000 0.746 387 E HN 0.538 nan 8.360 nan 0.000 0.450 388 K N 0.121 120.489 120.400 -0.052 0.000 2.116 388 K HA -0.075 4.243 4.320 -0.004 0.000 0.203 388 K C 2.335 178.913 176.600 -0.036 0.000 1.052 388 K CA 0.648 56.916 56.287 -0.032 0.000 0.952 388 K CB -0.125 32.384 32.500 0.015 0.000 0.729 388 K HN 0.061 nan 8.250 nan 0.000 0.446 389 L N 1.329 122.537 121.223 -0.025 0.000 2.046 389 L HA -0.205 4.132 4.340 -0.004 0.000 0.208 389 L C 2.318 179.090 176.870 -0.164 0.000 1.077 389 L CA 1.799 56.631 54.840 -0.013 0.000 0.747 389 L CB -0.420 41.699 42.059 0.100 0.000 0.896 389 L HN 0.188 nan 8.230 nan 0.000 0.432 390 S N -0.800 114.656 115.700 -0.406 0.000 2.399 390 S HA -0.267 4.200 4.470 -0.004 0.000 0.231 390 S C 2.189 176.657 174.600 -0.220 0.000 1.022 390 S CA 1.133 59.095 58.200 -0.397 0.000 0.983 390 S CB -0.686 62.114 63.200 -0.668 0.000 0.803 390 S HN 0.562 nan 8.310 nan 0.000 0.480 391 R N 1.329 121.715 120.500 -0.189 0.000 2.092 391 R HA -0.007 4.330 4.340 -0.004 0.000 0.231 391 R C 2.453 178.666 176.300 -0.145 0.000 1.119 391 R CA 1.398 57.409 56.100 -0.147 0.000 0.970 391 R CB -0.995 29.239 30.300 -0.110 0.000 0.864 391 R HN 0.542 nan 8.270 nan 0.000 0.440 392 G N 0.701 109.424 108.800 -0.128 0.000 2.422 392 G HA2 -0.179 3.778 3.960 -0.004 0.000 0.218 392 G HA3 -0.179 3.778 3.960 -0.004 0.000 0.218 392 G C 1.420 176.212 174.900 -0.179 0.000 1.140 392 G CA 0.350 45.360 45.100 -0.150 0.000 0.775 392 G HN 0.220 nan 8.290 nan 0.000 0.545 393 L N -0.343 120.818 121.223 -0.103 0.000 2.093 393 L HA 0.025 4.362 4.340 -0.004 0.000 0.208 393 L C 3.099 179.905 176.870 -0.107 0.000 1.085 393 L CA 0.710 55.558 54.840 0.013 0.000 0.755 393 L CB -0.277 41.714 42.059 -0.113 0.000 0.904 393 L HN 0.136 nan 8.230 nan 0.000 0.435 394 R N -1.081 119.162 120.500 -0.428 0.000 2.148 394 R HA -0.191 4.147 4.340 -0.004 0.000 0.227 394 R C 2.228 178.201 176.300 -0.545 0.000 1.103 394 R CA 1.185 56.640 56.100 -1.075 0.000 0.983 394 R CB -0.374 29.516 30.300 -0.683 0.000 0.874 394 R HN 0.304 nan 8.270 nan 0.000 0.451 395 Y N 0.406 120.485 120.300 -0.367 0.000 2.181 395 Y HA -0.250 4.298 4.550 -0.004 0.000 0.288 395 Y C 1.407 177.250 175.900 -0.094 0.000 1.146 395 Y CA 1.314 59.261 58.100 -0.255 0.000 1.164 395 Y CB -0.339 37.908 38.460 -0.356 0.000 0.982 395 Y HN -0.034 nan 8.280 nan 0.000 0.515 396 Y N -0.865 119.412 120.300 -0.038 0.000 2.639 396 Y HA -0.179 4.368 4.550 -0.005 0.000 0.297 396 Y C 1.882 177.887 175.900 0.176 0.000 1.151 396 Y CA 0.305 58.388 58.100 -0.027 0.000 1.335 396 Y CB -1.059 37.468 38.460 0.113 0.000 0.994 396 Y HN 0.204 nan 8.280 nan 0.000 0.548 397 Y N 0.406 120.782 120.300 0.128 0.000 2.049 397 Y HA -0.249 4.298 4.550 -0.004 0.000 0.277 397 Y C 2.191 178.151 175.900 0.100 0.000 1.143 397 Y CA 1.084 59.271 58.100 0.145 0.000 1.115 397 Y CB -1.005 37.481 38.460 0.042 0.000 0.975 397 Y HN 0.134 nan 8.280 nan 0.000 0.487 398 D N -0.131 120.378 120.400 0.182 0.000 2.310 398 D HA -0.106 4.532 4.640 -0.004 0.000 0.212 398 D C 1.628 177.951 176.300 0.039 0.000 0.965 398 D CA 0.778 54.827 54.000 0.081 0.000 0.879 398 D CB -0.002 40.815 40.800 0.028 0.000 0.921 398 D HN 0.277 nan 8.370 nan 0.000 0.510 399 K N 0.696 121.092 120.400 -0.007 0.000 2.487 399 K HA 0.014 4.332 4.320 -0.004 0.000 0.192 399 K C 0.260 176.856 176.600 -0.006 0.000 1.027 399 K CA -0.081 56.177 56.287 -0.048 0.000 1.054 399 K CB 0.005 32.424 32.500 -0.135 0.000 0.824 399 K HN 0.022 nan 8.250 nan 0.000 0.510 400 N N 0.896 119.646 118.700 0.083 0.000 2.727 400 N HA -0.215 4.522 4.740 -0.004 0.000 0.249 400 N C 0.514 175.934 175.510 -0.150 0.000 1.048 400 N CA 0.627 53.677 53.050 -0.000 0.000 0.714 400 N CB -1.429 37.052 38.487 -0.011 0.000 0.959 400 N HN 0.330 nan 8.380 nan 0.000 0.544 401 I N -0.749 119.759 120.570 -0.103 0.000 2.947 401 I HA 0.177 4.344 4.170 -0.004 0.000 0.263 401 I C 0.776 176.797 176.117 -0.160 0.000 1.130 401 I CA 0.755 61.918 61.300 -0.228 0.000 1.448 401 I CB 0.296 38.055 38.000 -0.402 0.000 1.222 401 I HN 0.023 nan 8.210 nan 0.000 0.453 402 I N -0.316 120.243 120.570 -0.018 0.000 2.569 402 I HA 0.292 4.459 4.170 -0.004 0.000 0.290 402 I C -0.863 175.407 176.117 0.256 0.000 1.088 402 I CA -0.452 60.870 61.300 0.036 0.000 1.047 402 I CB 2.290 40.307 38.000 0.028 0.000 1.237 402 I HN 0.058 nan 8.210 nan 0.000 0.421 403 H N 3.903 122.973 119.070 0.001 0.000 2.670 403 H HA 0.433 4.986 4.556 -0.005 0.000 0.361 403 H C -0.880 174.341 175.328 -0.178 0.000 1.169 403 H CA -1.124 54.791 56.048 -0.222 0.000 1.198 403 H CB 2.794 32.442 29.762 -0.190 0.000 1.700 403 H HN 0.356 nan 8.280 nan 0.000 0.542 404 K N 1.169 121.382 120.400 -0.311 0.000 2.183 404 K HA 0.188 4.506 4.320 -0.004 0.000 0.274 404 K C -0.751 175.663 176.600 -0.310 0.000 1.009 404 K CA -0.543 55.524 56.287 -0.367 0.000 0.888 404 K CB 1.026 33.327 32.500 -0.332 0.000 1.078 404 K HN 0.503 nan 8.250 nan 0.000 0.459 405 T N 2.793 117.156 114.554 -0.317 0.000 2.799 405 T HA 0.149 4.497 4.350 -0.004 0.000 0.296 405 T C -0.025 174.561 174.700 -0.189 0.000 0.947 405 T CA -0.297 61.684 62.100 -0.199 0.000 1.141 405 T CB 0.798 69.567 68.868 -0.165 0.000 0.891 405 T HN 0.670 nan 8.240 nan 0.000 0.533 406 A N 2.868 125.605 122.820 -0.138 0.000 2.498 406 A HA 0.532 4.849 4.320 -0.004 0.000 0.239 406 A C 1.645 179.169 177.584 -0.099 0.000 1.068 406 A CA 0.205 52.173 52.037 -0.116 0.000 0.766 406 A CB -0.591 18.356 19.000 -0.089 0.000 1.003 406 A HN 1.513 nan 8.150 nan 0.000 0.497 407 G N 1.161 109.905 108.800 -0.092 0.000 2.225 407 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.254 407 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.254 407 G C 0.287 175.134 174.900 -0.089 0.000 0.988 407 G CA 0.896 45.950 45.100 -0.076 0.000 0.625 407 G HN 0.874 nan 8.290 nan 0.000 0.527 408 K N -0.906 119.419 120.400 -0.125 0.000 2.295 408 K HA 0.692 5.010 4.320 -0.004 0.000 0.239 408 K C 0.919 177.388 176.600 -0.219 0.000 0.991 408 K CA -0.771 55.432 56.287 -0.141 0.000 0.845 408 K CB 1.978 34.400 32.500 -0.131 0.000 1.197 408 K HN 0.066 nan 8.250 nan 0.000 0.441 409 R N 0.204 120.543 120.500 -0.269 0.000 2.167 409 R HA 0.087 4.425 4.340 -0.004 0.000 0.201 409 R C 0.252 176.137 176.300 -0.693 0.000 1.024 409 R CA 0.879 56.673 56.100 -0.509 0.000 1.053 409 R CB 0.385 30.282 30.300 -0.671 0.000 0.987 409 R HN 0.592 nan 8.270 nan 0.000 0.493 410 Y N -0.081 120.176 120.300 -0.072 0.000 2.716 410 Y HA 0.351 4.899 4.550 -0.003 0.000 0.260 410 Y C -0.765 175.098 175.900 -0.061 0.000 1.141 410 Y CA -0.610 57.491 58.100 0.002 0.000 1.168 410 Y CB 1.312 39.768 38.460 -0.006 0.000 1.189 410 Y HN -0.232 nan 8.280 nan 0.000 0.549 411 V N 0.856 120.628 119.914 -0.238 0.000 2.417 411 V HA 0.414 4.532 4.120 -0.004 0.000 0.291 411 V C -0.737 174.979 176.094 -0.629 0.000 1.024 411 V CA -1.039 61.091 62.300 -0.283 0.000 0.861 411 V CB 0.929 32.645 31.823 -0.178 0.000 0.985 411 V HN 0.131 nan 8.190 nan 0.000 0.436 412 Y N 2.822 122.767 120.300 -0.592 0.000 2.665 412 Y HA 0.787 5.335 4.550 -0.004 0.000 0.336 412 Y C 0.150 175.693 175.900 -0.594 0.000 1.085 412 Y CA -1.137 56.575 58.100 -0.646 0.000 1.096 412 Y CB 1.905 39.860 38.460 -0.841 0.000 1.301 412 Y HN 0.492 nan 8.280 nan 0.000 0.493 413 R N 0.889 121.356 120.500 -0.055 0.000 2.535 413 R HA 0.420 4.757 4.340 -0.004 0.000 0.274 413 R C -2.165 174.275 176.300 0.232 0.000 1.090 413 R CA -0.612 55.615 56.100 0.212 0.000 0.930 413 R CB 0.971 31.386 30.300 0.190 0.000 1.223 413 R HN 0.580 nan 8.270 nan 0.000 0.441 414 F N 3.580 123.808 119.950 0.464 0.000 2.495 414 F HA 0.079 4.603 4.527 -0.005 0.000 0.365 414 F C 1.545 177.376 175.800 0.052 0.000 1.090 414 F CA 0.088 58.198 58.000 0.182 0.000 1.235 414 F CB 1.499 40.532 39.000 0.056 0.000 1.119 414 F HN 0.389 nan 8.300 nan 0.000 0.562 415 V N -0.098 119.833 119.914 0.028 0.000 3.380 415 V HA 0.183 4.300 4.120 -0.004 0.000 0.307 415 V C 0.365 176.392 176.094 -0.111 0.000 1.434 415 V CA -0.687 61.566 62.300 -0.079 0.000 1.075 415 V CB -1.259 30.355 31.823 -0.349 0.000 0.954 415 V HN 0.776 nan 8.190 nan 0.000 0.444 416 C N -0.745 118.475 119.300 -0.133 0.000 2.403 416 C HA 0.666 5.123 4.460 -0.004 0.000 0.361 416 C C 0.644 175.529 174.990 -0.174 0.000 1.274 416 C CA -0.345 58.567 59.018 -0.177 0.000 2.433 416 C CB 0.815 28.393 27.740 -0.271 0.000 2.323 416 C HN 0.470 nan 8.230 nan 0.000 0.614 417 D N 0.655 120.972 120.400 -0.138 0.000 2.545 417 D HA 0.153 4.790 4.640 -0.004 0.000 0.227 417 D C 1.036 177.244 176.300 -0.153 0.000 1.150 417 D CA -0.001 53.943 54.000 -0.093 0.000 1.046 417 D CB -0.408 40.369 40.800 -0.038 0.000 1.098 417 D HN 0.601 nan 8.370 nan 0.000 0.502 418 L N 1.521 122.542 121.223 -0.338 0.000 2.201 418 L HA -0.147 4.190 4.340 -0.004 0.000 0.212 418 L C 2.340 179.115 176.870 -0.159 0.000 1.105 418 L CA 0.690 55.250 54.840 -0.466 0.000 0.775 418 L CB -0.149 41.155 42.059 -1.259 0.000 0.913 418 L HN 0.372 nan 8.230 nan 0.000 0.440 419 Q N -0.460 119.385 119.800 0.075 0.000 2.050 419 Q HA -0.177 4.161 4.340 -0.004 0.000 0.202 419 Q C 2.400 178.452 176.000 0.088 0.000 0.980 419 Q CA 1.870 57.793 55.803 0.200 0.000 0.840 419 Q CB -0.119 28.753 28.738 0.223 0.000 0.898 419 Q HN 0.439 nan 8.270 nan 0.000 0.424 420 S N 0.918 116.648 115.700 0.050 0.000 2.406 420 S HA -0.093 4.374 4.470 -0.004 0.000 0.228 420 S C 1.821 176.455 174.600 0.057 0.000 1.020 420 S CA 0.620 58.845 58.200 0.040 0.000 0.965 420 S CB -0.116 63.101 63.200 0.028 0.000 0.798 420 S HN 0.214 nan 8.310 nan 0.000 0.488 421 L N 1.614 122.867 121.223 0.050 0.000 2.023 421 L HA 0.112 4.450 4.340 -0.004 0.000 0.205 421 L C 1.874 178.819 176.870 0.125 0.000 1.073 421 L CA 1.685 56.597 54.840 0.121 0.000 0.745 421 L CB -0.417 41.695 42.059 0.089 0.000 0.900 421 L HN 0.246 nan 8.230 nan 0.000 0.435 422 L N -0.953 120.312 121.223 0.069 0.000 2.209 422 L HA 0.217 4.555 4.340 -0.004 0.000 0.207 422 L C 1.674 178.605 176.870 0.101 0.000 1.094 422 L CA 0.706 55.606 54.840 0.100 0.000 0.790 422 L CB -0.719 41.430 42.059 0.150 0.000 0.932 422 L HN 0.547 nan 8.230 nan 0.000 0.447 423 G N -1.047 107.785 108.800 0.053 0.000 2.141 423 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.231 423 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.231 423 G C -0.250 174.528 174.900 -0.204 0.000 0.984 423 G CA -0.362 44.683 45.100 -0.092 0.000 0.660 423 G HN 0.266 nan 8.290 nan 0.000 0.525 424 Y N 0.616 120.935 120.300 0.032 0.000 2.462 424 Y HA 0.633 5.181 4.550 -0.004 0.000 0.346 424 Y C 0.915 176.861 175.900 0.076 0.000 0.976 424 Y CA -0.152 57.966 58.100 0.031 0.000 1.044 424 Y CB 1.965 40.447 38.460 0.037 0.000 1.230 424 Y HN 0.302 nan 8.280 nan 0.000 0.455 425 T N -0.510 114.102 114.554 0.097 0.000 2.918 425 T HA 0.259 4.607 4.350 -0.004 0.000 0.283 425 T C -1.993 172.456 174.700 -0.418 0.000 1.001 425 T CA -2.141 59.911 62.100 -0.080 0.000 1.041 425 T CB 1.726 70.512 68.868 -0.136 0.000 1.028 425 T HN 0.379 nan 8.240 nan 0.000 0.511 426 P HA -0.098 nan 4.420 nan 0.000 0.216 426 P C 1.013 177.512 177.300 -1.334 0.000 1.150 426 P CA 1.189 63.306 63.100 -1.639 0.000 0.837 426 P CB 0.161 30.740 31.700 -1.868 0.000 0.786 427 E N 0.547 120.287 120.200 -0.766 0.000 2.085 427 E HA -0.183 4.164 4.350 -0.004 0.000 0.194 427 E C 2.096 178.508 176.600 -0.313 0.000 0.994 427 E CA 1.290 57.417 56.400 -0.454 0.000 0.801 427 E CB -0.772 28.783 29.700 -0.242 0.000 0.743 427 E HN 0.471 nan 8.360 nan 0.000 0.453 428 E N 0.108 120.158 120.200 -0.251 0.000 2.077 428 E HA -0.139 4.208 4.350 -0.004 0.000 0.193 428 E C 2.117 178.657 176.600 -0.100 0.000 0.989 428 E CA 0.762 57.105 56.400 -0.095 0.000 0.800 428 E CB -0.139 29.578 29.700 0.029 0.000 0.746 428 E HN 0.226 nan 8.360 nan 0.000 0.452 429 L N 0.544 121.624 121.223 -0.239 0.000 2.056 429 L HA -0.177 4.161 4.340 -0.004 0.000 0.207 429 L C 2.469 179.252 176.870 -0.144 0.000 1.078 429 L CA 0.891 55.582 54.840 -0.248 0.000 0.749 429 L CB -0.445 41.388 42.059 -0.377 0.000 0.901 429 L HN 0.212 nan 8.230 nan 0.000 0.433 430 H N -0.139 118.747 119.070 -0.307 0.000 2.319 430 H HA -0.122 4.431 4.556 -0.004 0.000 0.299 430 H C 2.272 177.541 175.328 -0.099 0.000 1.092 430 H CA 1.294 57.215 56.048 -0.213 0.000 1.302 430 H CB -0.573 29.052 29.762 -0.229 0.000 1.373 430 H HN 0.335 nan 8.280 nan 0.000 0.497 431 A N 0.971 123.810 122.820 0.032 0.000 1.883 431 A HA -0.204 4.113 4.320 -0.004 0.000 0.217 431 A C 2.577 180.170 177.584 0.014 0.000 1.186 431 A CA 2.058 54.103 52.037 0.014 0.000 0.624 431 A CB -0.751 18.244 19.000 -0.008 0.000 0.822 431 A HN 0.335 nan 8.150 nan 0.000 0.444 432 M N -0.838 118.766 119.600 0.007 0.000 2.279 432 M HA -0.051 4.426 4.480 -0.004 0.000 0.264 432 M C 1.269 177.579 176.300 0.017 0.000 1.062 432 M CA 1.151 56.457 55.300 0.010 0.000 1.099 432 M CB -0.305 32.294 32.600 -0.002 0.000 1.394 432 M HN 0.309 nan 8.290 nan 0.000 0.426 433 L N -0.653 120.593 121.223 0.037 0.000 2.628 433 L HA 0.095 4.432 4.340 -0.004 0.000 0.229 433 L C -0.371 176.527 176.870 0.047 0.000 1.137 433 L CA -0.354 54.520 54.840 0.057 0.000 0.909 433 L CB -0.139 41.998 42.059 0.129 0.000 1.137 433 L HN 0.201 nan 8.230 nan 0.000 0.470 434 D N 0.340 120.760 120.400 0.034 0.000 2.689 434 D HA -0.137 4.501 4.640 -0.004 0.000 0.237 434 D C -0.110 176.202 176.300 0.021 0.000 1.148 434 D CA 0.470 54.482 54.000 0.021 0.000 0.656 434 D CB -1.408 39.399 40.800 0.011 0.000 1.050 434 D HN -0.038 nan 8.370 nan 0.000 0.426 435 V N 0.060 119.990 119.914 0.027 0.000 2.555 435 V HA 0.102 4.220 4.120 -0.004 0.000 0.286 435 V C 0.877 176.955 176.094 -0.026 0.000 1.044 435 V CA 0.166 62.467 62.300 0.002 0.000 1.026 435 V CB 1.286 33.075 31.823 -0.055 0.000 0.981 435 V HN 0.020 nan 8.190 nan 0.000 0.480 436 K N 6.689 127.076 120.400 -0.021 0.000 2.389 436 K HA 0.411 4.728 4.320 -0.004 0.000 0.261 436 K C -2.393 174.191 176.600 -0.026 0.000 1.014 436 K CA -1.713 54.562 56.287 -0.020 0.000 0.920 436 K CB 0.863 33.358 32.500 -0.009 0.000 1.149 436 K HN 0.423 nan 8.250 nan 0.000 0.444 437 P HA -0.037 nan 4.420 nan 0.000 0.266 437 P C -0.547 176.747 177.300 -0.010 0.000 1.193 437 P CA 0.117 63.197 63.100 -0.032 0.000 0.770 437 P CB 0.903 32.584 31.700 -0.033 0.000 0.836 438 D N 1.185 121.585 120.400 0.001 0.000 2.346 438 D HA 0.008 4.646 4.640 -0.004 0.000 0.206 438 D C 1.800 178.104 176.300 0.006 0.000 1.001 438 D CA 0.616 54.621 54.000 0.007 0.000 0.871 438 D CB -0.073 40.736 40.800 0.016 0.000 0.943 438 D HN 0.378 nan 8.370 nan 0.000 0.518 439 A N 1.704 124.527 122.820 0.005 0.000 1.824 439 A HA -0.207 4.111 4.320 -0.004 0.000 0.215 439 A C 2.046 179.631 177.584 0.001 0.000 1.209 439 A CA 1.866 53.905 52.037 0.004 0.000 0.614 439 A CB -0.603 18.400 19.000 0.005 0.000 0.852 439 A HN 0.055 nan 8.150 nan 0.000 0.447 440 D N -0.482 119.918 120.400 -0.001 0.000 2.091 440 D HA -0.013 4.625 4.640 -0.004 0.000 0.199 440 D C 0.752 177.051 176.300 -0.002 0.000 0.980 440 D CA 0.721 54.720 54.000 -0.002 0.000 0.831 440 D CB -0.320 40.478 40.800 -0.003 0.000 0.987 440 D HN 0.325 nan 8.370 nan 0.000 0.460 441 E N 0.000 120.198 120.200 -0.003 0.000 2.725 441 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 441 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 441 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 441 E HN 0.000 nan 8.360 nan 0.000 0.440