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 2o6l_1_B DATA FIRST_RESID 282 DATA SEQUENCE SNAAKPLPKE XEDFVQSSGE NGVVVFSLGX XXXNXTEERA NVIASALAQI DATA SEQUENCE PQKVLWRFDG NKPDTLGLNT RLYKWIPQND LLGHPKTRAF ITHGGANGIY DATA SEQUENCE EAIYHGIPXV GIPLFADQPD NIAHXKARGA AVRVDFNTXS STDLLNALKR DATA SEQUENCE VINDPSYKEN VXKLSRIQHD 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 282 S HA 0.000 nan 4.470 nan 0.000 0.327 282 S C 0.000 174.156 174.600 -0.739 0.000 1.055 282 S CA 0.000 57.861 58.200 -0.564 0.000 1.107 282 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 283 N N 1.553 119.799 118.700 -0.757 0.000 3.046 283 N HA 0.574 5.314 4.740 -0.000 0.000 0.243 283 N C -0.657 174.801 175.510 -0.087 0.000 1.452 283 N CA 0.149 52.965 53.050 -0.389 0.000 0.882 283 N CB 0.979 39.390 38.487 -0.126 0.000 1.425 283 N HN 0.618 nan 8.380 nan 0.000 0.517 284 A N 0.333 123.217 122.820 0.107 0.000 2.587 284 A HA 0.470 4.790 4.320 -0.000 0.000 0.233 284 A C 0.715 178.408 177.584 0.180 0.000 1.049 284 A CA 0.429 52.598 52.037 0.220 0.000 0.754 284 A CB -0.734 18.356 19.000 0.149 0.000 0.977 284 A HN 1.030 nan 8.150 nan 0.000 0.509 285 A N 2.943 125.879 122.820 0.194 0.000 2.409 285 A HA 0.472 4.792 4.320 -0.000 0.000 0.267 285 A C 0.484 178.092 177.584 0.040 0.000 1.127 285 A CA -0.188 51.891 52.037 0.069 0.000 0.795 285 A CB 0.010 19.002 19.000 -0.014 0.000 1.061 285 A HN 0.797 nan 8.150 nan 0.000 0.502 286 K N 2.519 122.939 120.400 0.032 0.000 2.106 286 K HA 0.458 4.778 4.320 -0.000 0.000 0.246 286 K C -2.611 174.011 176.600 0.037 0.000 0.987 286 K CA -1.727 54.582 56.287 0.037 0.000 0.904 286 K CB 0.453 32.981 32.500 0.047 0.000 1.071 286 K HN 0.398 nan 8.250 nan 0.000 0.453 287 P HA -0.017 nan 4.420 nan 0.000 0.266 287 P C -0.727 176.614 177.300 0.068 0.000 1.195 287 P CA 0.249 63.381 63.100 0.053 0.000 0.768 287 P CB 0.424 32.153 31.700 0.047 0.000 0.838 288 L N 4.736 126.010 121.223 0.084 0.000 2.421 288 L HA 0.382 4.722 4.340 -0.000 0.000 0.263 288 L C -1.740 175.177 176.870 0.078 0.000 1.122 288 L CA -2.069 52.814 54.840 0.071 0.000 0.804 288 L CB -0.099 41.995 42.059 0.060 0.000 1.150 288 L HN 0.256 nan 8.230 nan 0.000 0.457 289 P HA -0.005 nan 4.420 nan 0.000 0.267 289 P C 0.311 177.663 177.300 0.086 0.000 1.200 289 P CA -0.245 62.912 63.100 0.095 0.000 0.772 289 P CB 0.532 32.305 31.700 0.122 0.000 0.855 290 K N 2.177 122.625 120.400 0.080 0.000 2.034 290 K HA -0.193 4.127 4.320 -0.000 0.000 0.214 290 K C 0.708 177.362 176.600 0.089 0.000 1.051 290 K CA 1.740 58.073 56.287 0.076 0.000 0.931 290 K CB -0.394 32.145 32.500 0.064 0.000 0.715 290 K HN 0.760 nan 8.250 nan 0.000 0.446 294 D N 0.535 120.998 120.400 0.106 0.000 2.117 294 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 294 D C 1.585 177.968 176.300 0.138 0.000 0.987 294 D CA 1.321 55.386 54.000 0.108 0.000 0.829 294 D CB -0.311 40.558 40.800 0.115 0.000 0.961 294 D HN 0.237 nan 8.370 nan 0.000 0.460 295 F N 1.365 121.332 119.950 0.028 0.000 2.102 295 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 295 F C 2.171 177.971 175.800 -0.001 0.000 1.105 295 F CA 0.865 58.885 58.000 0.034 0.000 1.239 295 F CB -0.475 38.575 39.000 0.083 0.000 0.991 295 F HN -0.207 nan 8.300 nan 0.000 0.474 296 V N 0.423 120.263 119.914 -0.123 0.000 2.343 296 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 296 V C 2.451 178.411 176.094 -0.223 0.000 1.051 296 V CA 1.912 64.037 62.300 -0.292 0.000 1.036 296 V CB -0.735 30.852 31.823 -0.395 0.000 0.654 296 V HN 0.336 nan 8.190 nan 0.000 0.451 297 Q N 0.368 120.105 119.800 -0.105 0.000 2.224 297 Q HA -0.116 4.224 4.340 -0.000 0.000 0.203 297 Q C 2.493 178.455 176.000 -0.064 0.000 0.970 297 Q CA 1.726 57.504 55.803 -0.042 0.000 0.865 297 Q CB -0.578 28.169 28.738 0.015 0.000 0.922 297 Q HN 0.828 nan 8.270 nan 0.000 0.445 298 S N -0.041 115.601 115.700 -0.097 0.000 2.595 298 S HA -0.059 4.410 4.470 -0.000 0.000 0.235 298 S C 1.807 176.329 174.600 -0.131 0.000 0.974 298 S CA 0.882 59.029 58.200 -0.088 0.000 0.942 298 S CB -0.220 62.948 63.200 -0.054 0.000 0.766 298 S HN 0.335 nan 8.310 nan 0.000 0.536 299 S N 0.533 116.125 115.700 -0.180 0.000 2.562 299 S HA 0.398 4.868 4.470 -0.000 0.000 0.221 299 S C 1.613 176.162 174.600 -0.084 0.000 0.975 299 S CA 0.369 58.473 58.200 -0.159 0.000 0.918 299 S CB -1.139 61.944 63.200 -0.196 0.000 0.772 299 S HN 1.196 nan 8.310 nan 0.000 0.531 300 G N 2.571 111.335 108.800 -0.060 0.000 2.634 300 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.309 300 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.309 300 G C 0.502 175.387 174.900 -0.024 0.000 1.265 300 G CA 0.581 45.662 45.100 -0.032 0.000 0.998 300 G HN 0.422 nan 8.290 nan 0.000 0.551 301 E N 1.654 121.843 120.200 -0.018 0.000 2.482 301 E HA 0.010 4.360 4.350 -0.000 0.000 0.196 301 E C 2.257 178.848 176.600 -0.016 0.000 1.047 301 E CA 0.471 56.864 56.400 -0.013 0.000 0.869 301 E CB -0.225 29.470 29.700 -0.009 0.000 0.836 301 E HN 0.488 nan 8.360 nan 0.000 0.520 302 N N 0.625 119.310 118.700 -0.026 0.000 2.250 302 N HA -0.046 4.694 4.740 -0.000 0.000 0.181 302 N C 1.230 176.722 175.510 -0.030 0.000 1.017 302 N CA 1.129 54.162 53.050 -0.028 0.000 0.866 302 N CB 0.290 38.755 38.487 -0.036 0.000 0.985 302 N HN 0.186 nan 8.380 nan 0.000 0.429 303 G N 0.355 109.129 108.800 -0.042 0.000 2.760 303 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.246 303 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.246 303 G C -0.408 174.452 174.900 -0.066 0.000 1.359 303 G CA -0.179 44.896 45.100 -0.041 0.000 0.861 303 G HN 0.547 nan 8.290 nan 0.000 0.541 304 V N -2.872 117.008 119.914 -0.057 0.000 3.126 304 V HA 0.967 5.087 4.120 -0.000 0.000 0.314 304 V C 0.501 176.597 176.094 0.003 0.000 1.138 304 V CA -0.041 62.226 62.300 -0.055 0.000 1.034 304 V CB 1.574 33.335 31.823 -0.104 0.000 1.075 304 V HN 2.446 nan 8.190 nan 0.000 0.442 305 V N -0.124 119.817 119.914 0.044 0.000 2.735 305 V HA 0.889 5.009 4.120 -0.000 0.000 0.310 305 V C -0.539 175.647 176.094 0.153 0.000 1.061 305 V CA -0.664 61.691 62.300 0.091 0.000 0.913 305 V CB 1.493 33.368 31.823 0.087 0.000 1.005 305 V HN 0.912 nan 8.190 nan 0.000 0.428 306 V N 4.763 124.798 119.914 0.201 0.000 2.398 306 V HA 0.511 4.631 4.120 -0.000 0.000 0.286 306 V C -0.638 175.681 176.094 0.375 0.000 1.026 306 V CA -0.205 62.262 62.300 0.278 0.000 0.868 306 V CB 1.287 33.242 31.823 0.221 0.000 0.982 306 V HN 0.869 nan 8.190 nan 0.000 0.443 307 F N 4.081 124.141 119.950 0.183 0.000 2.427 307 F HA 0.696 5.223 4.527 -0.000 0.000 0.348 307 F C 0.046 175.960 175.800 0.190 0.000 1.125 307 F CA 0.002 58.030 58.000 0.046 0.000 0.989 307 F CB 1.612 40.476 39.000 -0.228 0.000 1.165 307 F HN 0.477 nan 8.300 nan 0.000 0.442 308 S N 6.976 122.779 115.700 0.172 0.000 2.689 308 S HA 0.422 4.891 4.470 -0.000 0.000 0.274 308 S C -0.414 174.255 174.600 0.115 0.000 1.176 308 S CA -0.638 57.753 58.200 0.319 0.000 1.014 308 S CB 0.932 64.346 63.200 0.356 0.000 1.071 308 S HN 0.801 nan 8.310 nan 0.000 0.478 309 L N 4.114 125.450 121.223 0.190 0.000 2.769 309 L HA 0.446 4.786 4.340 -0.000 0.000 0.240 309 L C 1.201 177.833 176.870 -0.395 0.000 1.163 309 L CA 0.252 55.083 54.840 -0.015 0.000 0.962 309 L CB -0.399 41.721 42.059 0.101 0.000 1.258 309 L HN 1.012 nan 8.230 nan 0.000 0.513 318 E N 0.265 120.522 120.200 0.094 0.000 2.110 318 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 318 E C 1.654 178.292 176.600 0.063 0.000 0.988 318 E CA 1.424 57.875 56.400 0.085 0.000 0.804 318 E CB -0.000 29.733 29.700 0.055 0.000 0.745 318 E HN 0.650 nan 8.360 nan 0.000 0.458 319 E N 0.735 120.961 120.200 0.042 0.000 2.110 319 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 319 E C 2.050 178.650 176.600 -0.000 0.000 0.988 319 E CA 0.939 57.348 56.400 0.014 0.000 0.804 319 E CB 0.051 29.752 29.700 0.003 0.000 0.745 319 E HN 0.167 nan 8.360 nan 0.000 0.458 320 R N 0.106 120.613 120.500 0.011 0.000 2.062 320 R HA 0.006 4.346 4.340 -0.000 0.000 0.229 320 R C 2.359 178.690 176.300 0.051 0.000 1.128 320 R CA 1.154 57.231 56.100 -0.038 0.000 0.960 320 R CB -1.071 29.204 30.300 -0.040 0.000 0.855 320 R HN 0.213 nan 8.270 nan 0.000 0.432 321 A N 1.963 124.871 122.820 0.147 0.000 1.940 321 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 321 A C 1.864 179.500 177.584 0.086 0.000 1.176 321 A CA 1.617 53.756 52.037 0.170 0.000 0.631 321 A CB -0.437 18.674 19.000 0.184 0.000 0.814 321 A HN 0.290 nan 8.150 nan 0.000 0.446 322 N N -0.070 118.657 118.700 0.045 0.000 2.270 322 N HA -0.083 4.657 4.740 -0.000 0.000 0.181 322 N C 1.685 177.190 175.510 -0.009 0.000 1.016 322 N CA 1.375 54.434 53.050 0.015 0.000 0.870 322 N CB -0.371 38.121 38.487 0.009 0.000 0.979 322 N HN 0.268 nan 8.380 nan 0.000 0.431 323 V N 1.668 121.569 119.914 -0.022 0.000 2.358 323 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 323 V C 2.235 178.287 176.094 -0.069 0.000 1.047 323 V CA 1.100 63.370 62.300 -0.048 0.000 1.035 323 V CB -0.254 31.526 31.823 -0.071 0.000 0.658 323 V HN 0.199 nan 8.190 nan 0.000 0.452 324 I N 0.167 120.689 120.570 -0.081 0.000 2.202 324 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 324 I C 2.665 178.627 176.117 -0.258 0.000 1.091 324 I CA 1.397 62.580 61.300 -0.195 0.000 1.368 324 I CB -0.592 37.230 38.000 -0.295 0.000 1.058 324 I HN 0.273 nan 8.210 nan 0.000 0.410 325 A N -0.212 122.536 122.820 -0.120 0.000 1.940 325 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 325 A C 2.485 180.036 177.584 -0.055 0.000 1.176 325 A CA 2.311 54.326 52.037 -0.036 0.000 0.631 325 A CB -0.845 18.201 19.000 0.077 0.000 0.814 325 A HN 0.411 nan 8.150 nan 0.000 0.446 326 S N -0.562 115.109 115.700 -0.048 0.000 2.368 326 S HA -0.031 4.439 4.470 -0.000 0.000 0.225 326 S C 2.152 176.723 174.600 -0.048 0.000 1.030 326 S CA 1.573 59.750 58.200 -0.038 0.000 0.999 326 S CB -0.452 62.729 63.200 -0.032 0.000 0.844 326 S HN 0.812 nan 8.310 nan 0.000 0.459 327 A N 1.412 124.191 122.820 -0.068 0.000 1.873 327 A HA 0.111 4.431 4.320 -0.000 0.000 0.215 327 A C 2.191 179.736 177.584 -0.066 0.000 1.186 327 A CA 1.294 53.293 52.037 -0.063 0.000 0.616 327 A CB -0.805 18.155 19.000 -0.067 0.000 0.823 327 A HN 0.566 nan 8.150 nan 0.000 0.442 328 L N -0.678 120.482 121.223 -0.105 0.000 2.131 328 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 328 L C 2.947 179.795 176.870 -0.036 0.000 1.092 328 L CA 0.969 55.754 54.840 -0.092 0.000 0.759 328 L CB -0.488 41.460 42.059 -0.186 0.000 0.903 328 L HN 0.442 nan 8.230 nan 0.000 0.435 329 A N -0.676 122.127 122.820 -0.028 0.000 2.121 329 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 329 A C 2.013 179.595 177.584 -0.005 0.000 1.154 329 A CA 1.021 53.056 52.037 -0.004 0.000 0.679 329 A CB -0.274 18.725 19.000 -0.003 0.000 0.795 329 A HN 0.512 nan 8.150 nan 0.000 0.458 330 Q N -0.230 119.562 119.800 -0.014 0.000 2.320 330 Q HA 0.260 4.600 4.340 -0.000 0.000 0.201 330 Q C 0.172 176.165 176.000 -0.011 0.000 0.910 330 Q CA -0.110 55.686 55.803 -0.012 0.000 0.946 330 Q CB -0.128 28.600 28.738 -0.017 0.000 1.062 330 Q HN 0.909 nan 8.270 nan 0.000 0.503 331 I N -3.190 117.374 120.570 -0.009 0.000 2.607 331 I HA 0.388 4.558 4.170 -0.000 0.000 0.305 331 I C -1.937 174.177 176.117 -0.005 0.000 0.995 331 I CA -2.720 58.575 61.300 -0.009 0.000 1.148 331 I CB 1.410 39.404 38.000 -0.010 0.000 1.323 331 I HN -0.230 nan 8.210 nan 0.000 0.461 332 P HA -0.010 nan 4.420 nan 0.000 0.229 332 P C 0.180 177.467 177.300 -0.020 0.000 1.160 332 P CA 0.811 63.904 63.100 -0.011 0.000 0.777 332 P CB 0.287 31.980 31.700 -0.012 0.000 0.814 333 Q N 0.661 120.450 119.800 -0.020 0.000 2.417 333 Q HA 0.177 4.517 4.340 -0.000 0.000 0.241 333 Q C 0.477 176.454 176.000 -0.038 0.000 1.008 333 Q CA 0.352 56.135 55.803 -0.033 0.000 0.901 333 Q CB 0.303 29.030 28.738 -0.017 0.000 1.259 333 Q HN -0.053 nan 8.270 nan 0.000 0.489 334 K N 0.531 120.872 120.400 -0.099 0.000 2.144 334 K HA 0.456 4.776 4.320 -0.000 0.000 0.270 334 K C -0.882 175.728 176.600 0.017 0.000 1.005 334 K CA -0.464 55.745 56.287 -0.131 0.000 0.932 334 K CB 1.212 33.375 32.500 -0.562 0.000 1.021 334 K HN 0.336 nan 8.250 nan 0.000 0.462 335 V N 3.679 123.713 119.914 0.200 0.000 2.487 335 V HA 0.337 4.457 4.120 -0.000 0.000 0.298 335 V C -0.550 175.806 176.094 0.436 0.000 1.028 335 V CA -1.008 61.443 62.300 0.252 0.000 0.860 335 V CB 1.536 33.463 31.823 0.172 0.000 0.991 335 V HN 0.478 nan 8.190 nan 0.000 0.427 336 L N 4.941 126.412 121.223 0.414 0.000 2.276 336 L HA 0.474 4.814 4.340 -0.000 0.000 0.286 336 L C -0.885 176.293 176.870 0.513 0.000 1.024 336 L CA 0.129 55.274 54.840 0.510 0.000 0.826 336 L CB 1.149 43.397 42.059 0.316 0.000 1.211 336 L HN 0.719 nan 8.230 nan 0.000 0.422 337 W N 5.375 126.861 121.300 0.310 0.000 2.361 337 W HA 0.396 5.056 4.660 -0.000 0.000 0.314 337 W C -0.176 176.528 176.519 0.310 0.000 1.041 337 W CA -1.255 56.234 57.345 0.240 0.000 1.241 337 W CB 0.882 30.324 29.460 -0.030 0.000 1.279 337 W HN 0.389 nan 8.180 nan 0.000 0.436 338 R N 6.303 127.222 120.500 0.698 0.000 2.291 338 R HA 0.232 4.572 4.340 -0.000 0.000 0.333 338 R C -1.829 174.719 176.300 0.413 0.000 1.082 338 R CA -0.023 56.337 56.100 0.433 0.000 0.948 338 R CB -0.284 30.208 30.300 0.321 0.000 1.009 338 R HN 0.431 nan 8.270 nan 0.000 0.460 339 F N 2.853 122.742 119.950 -0.102 0.000 2.608 339 F HA 0.208 4.735 4.527 -0.000 0.000 0.309 339 F C -0.550 175.121 175.800 -0.214 0.000 1.103 339 F CA -1.075 56.729 58.000 -0.326 0.000 0.954 339 F CB 2.004 40.322 39.000 -1.137 0.000 1.267 339 F HN 0.429 nan 8.300 nan 0.000 0.444 340 D N 2.511 122.430 120.400 -0.802 0.000 2.599 340 D HA 0.299 4.939 4.640 -0.000 0.000 0.249 340 D C 0.330 176.186 176.300 -0.739 0.000 1.313 340 D CA 0.306 53.962 54.000 -0.573 0.000 0.815 340 D CB 0.336 40.970 40.800 -0.276 0.000 1.077 340 D HN 0.702 nan 8.370 nan 0.000 0.492 341 G N -0.515 107.413 108.800 -1.453 0.000 2.671 341 G HA2 0.258 4.218 3.960 -0.000 0.000 0.275 341 G HA3 0.258 4.218 3.960 -0.000 0.000 0.275 341 G C 0.114 174.822 174.900 -0.319 0.000 1.368 341 G CA -0.629 43.990 45.100 -0.802 0.000 1.044 341 G HN 0.066 nan 8.290 nan 0.000 0.543 342 N N 0.613 119.280 118.700 -0.056 0.000 2.518 342 N HA 0.084 4.824 4.740 -0.000 0.000 0.266 342 N C 0.223 175.822 175.510 0.147 0.000 1.196 342 N CA -0.042 53.025 53.050 0.028 0.000 0.947 342 N CB 1.323 39.826 38.487 0.026 0.000 1.098 342 N HN 0.509 nan 8.380 nan 0.000 0.450 343 K N 2.693 123.132 120.400 0.065 0.000 2.472 343 K HA 0.069 4.389 4.320 -0.000 0.000 0.280 343 K C -2.251 174.348 176.600 -0.002 0.000 1.028 343 K CA -0.826 55.474 56.287 0.021 0.000 1.045 343 K CB 0.133 32.615 32.500 -0.030 0.000 0.902 343 K HN 0.246 nan 8.250 nan 0.000 0.478 344 P HA 0.042 nan 4.420 nan 0.000 0.268 344 P C -0.751 176.534 177.300 -0.024 0.000 1.205 344 P CA -0.138 62.937 63.100 -0.041 0.000 0.771 344 P CB 0.759 32.412 31.700 -0.079 0.000 0.858 345 D N -0.147 120.248 120.400 -0.008 0.000 2.264 345 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 345 D C 0.823 177.118 176.300 -0.008 0.000 0.966 345 D CA 1.347 55.343 54.000 -0.007 0.000 0.864 345 D CB -0.401 40.397 40.800 -0.002 0.000 0.933 345 D HN 0.330 nan 8.370 nan 0.000 0.499 346 T N 0.401 114.951 114.554 -0.007 0.000 3.206 346 T HA 0.156 4.505 4.350 -0.000 0.000 0.253 346 T C 0.440 175.139 174.700 -0.002 0.000 1.042 346 T CA -0.488 61.609 62.100 -0.005 0.000 0.931 346 T CB -0.100 68.764 68.868 -0.006 0.000 1.029 346 T HN 0.000 nan 8.240 nan 0.000 0.564 347 L N 3.071 124.292 121.223 -0.005 0.000 2.559 347 L HA 0.429 4.769 4.340 -0.000 0.000 0.274 347 L C 0.827 177.702 176.870 0.009 0.000 1.205 347 L CA 0.177 55.019 54.840 0.004 0.000 0.907 347 L CB -0.059 41.985 42.059 -0.024 0.000 1.153 347 L HN 0.203 nan 8.230 nan 0.000 0.490 348 G N 4.839 113.653 108.800 0.023 0.000 2.476 348 G HA2 0.333 4.293 3.960 -0.000 0.000 0.286 348 G HA3 0.333 4.293 3.960 -0.000 0.000 0.286 348 G C 0.741 175.665 174.900 0.041 0.000 1.177 348 G CA -0.704 44.412 45.100 0.027 0.000 0.870 348 G HN 0.793 nan 8.290 nan 0.000 0.528 349 L N 0.807 122.055 121.223 0.042 0.000 2.456 349 L HA -0.066 4.274 4.340 -0.000 0.000 0.224 349 L C 2.233 179.171 176.870 0.113 0.000 1.148 349 L CA 0.760 55.635 54.840 0.058 0.000 0.825 349 L CB -0.184 41.903 42.059 0.047 0.000 0.937 349 L HN 0.691 nan 8.230 nan 0.000 0.450 350 N N -1.424 117.346 118.700 0.117 0.000 2.336 350 N HA -0.035 4.705 4.740 -0.000 0.000 0.189 350 N C 0.156 175.834 175.510 0.280 0.000 1.113 350 N CA 0.139 53.291 53.050 0.171 0.000 0.858 350 N CB -0.023 38.516 38.487 0.086 0.000 0.970 350 N HN 0.004 nan 8.380 nan 0.000 0.471 351 T N 0.892 115.573 114.554 0.212 0.000 2.829 351 T HA 0.465 4.815 4.350 -0.000 0.000 0.280 351 T C -0.277 174.485 174.700 0.103 0.000 0.999 351 T CA -0.682 61.549 62.100 0.219 0.000 0.983 351 T CB 2.035 70.997 68.868 0.158 0.000 0.968 351 T HN 0.022 nan 8.240 nan 0.000 0.446 352 R N 2.039 122.582 120.500 0.072 0.000 2.599 352 R HA 0.577 4.917 4.340 -0.000 0.000 0.295 352 R C -0.891 175.295 176.300 -0.190 0.000 0.963 352 R CA -0.840 55.112 56.100 -0.246 0.000 0.883 352 R CB 1.837 31.738 30.300 -0.665 0.000 1.171 352 R HN 0.484 nan 8.270 nan 0.000 0.450 353 L N 3.370 124.383 121.223 -0.351 0.000 2.307 353 L HA 0.501 4.841 4.340 -0.000 0.000 0.282 353 L C -0.972 175.650 176.870 -0.414 0.000 1.051 353 L CA -0.679 54.010 54.840 -0.252 0.000 0.804 353 L CB 0.643 42.565 42.059 -0.230 0.000 1.197 353 L HN 0.483 nan 8.230 nan 0.000 0.431 354 Y N 0.846 121.160 120.300 0.023 0.000 2.442 354 Y HA 0.238 4.788 4.550 0.000 0.000 0.344 354 Y C 0.631 176.572 175.900 0.069 0.000 0.976 354 Y CA -0.881 57.249 58.100 0.051 0.000 1.040 354 Y CB 2.190 40.693 38.460 0.072 0.000 1.228 354 Y HN 0.466 nan 8.280 nan 0.000 0.451 355 K N 1.655 122.195 120.400 0.234 0.000 2.228 355 K HA -0.020 4.300 4.320 -0.000 0.000 0.202 355 K C -0.643 176.130 176.600 0.288 0.000 1.051 355 K CA 0.789 57.181 56.287 0.175 0.000 0.960 355 K CB 0.397 32.970 32.500 0.121 0.000 0.743 355 K HN 0.703 nan 8.250 nan 0.000 0.458 356 W N 0.783 122.161 121.300 0.131 0.000 3.217 356 W HA 0.423 5.083 4.660 -0.000 0.000 0.323 356 W C -1.822 174.744 176.519 0.079 0.000 1.216 356 W CA -0.984 56.419 57.345 0.097 0.000 1.194 356 W CB 1.037 30.534 29.460 0.061 0.000 1.397 356 W HN -0.060 nan 8.180 nan 0.000 0.537 357 I N 3.087 123.050 120.570 -1.012 0.000 2.802 357 I HA 0.610 4.780 4.170 -0.000 0.000 0.298 357 I C -2.501 172.700 176.117 -1.527 0.000 1.176 357 I CA -2.669 57.982 61.300 -1.082 0.000 1.025 357 I CB 2.714 40.415 38.000 -0.499 0.000 1.243 357 I HN 0.259 nan 8.210 nan 0.000 0.424 358 P HA 0.123 nan 4.420 nan 0.000 0.238 358 P C 0.175 177.248 177.300 -0.378 0.000 1.794 358 P CA 0.040 62.754 63.100 -0.644 0.000 1.088 358 P CB 1.207 32.741 31.700 -0.276 0.000 1.923 359 Q N 3.047 122.635 119.800 -0.354 0.000 2.062 359 Q HA -0.295 4.045 4.340 -0.000 0.000 0.209 359 Q C 1.871 177.732 176.000 -0.232 0.000 0.996 359 Q CA 2.431 58.088 55.803 -0.244 0.000 0.859 359 Q CB -0.228 28.415 28.738 -0.158 0.000 0.920 359 Q HN 0.255 nan 8.270 nan 0.000 0.415 360 N N 0.127 118.730 118.700 -0.161 0.000 2.069 360 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 360 N C 1.209 176.588 175.510 -0.218 0.000 1.031 360 N CA 1.946 54.919 53.050 -0.129 0.000 0.852 360 N CB -0.148 38.325 38.487 -0.023 0.000 1.018 360 N HN 0.292 nan 8.380 nan 0.000 0.423 361 D N -0.053 120.256 120.400 -0.152 0.000 2.178 361 D HA -0.106 4.534 4.640 -0.000 0.000 0.201 361 D C 1.959 178.168 176.300 -0.152 0.000 0.980 361 D CA 0.629 54.552 54.000 -0.130 0.000 0.842 361 D CB -0.171 40.598 40.800 -0.052 0.000 0.948 361 D HN 0.373 nan 8.370 nan 0.000 0.472 362 L N 0.190 121.305 121.223 -0.180 0.000 2.072 362 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 362 L C 2.501 179.261 176.870 -0.182 0.000 1.079 362 L CA 0.531 55.280 54.840 -0.152 0.000 0.752 362 L CB -0.246 41.710 42.059 -0.171 0.000 0.906 362 L HN 0.002 nan 8.230 nan 0.000 0.436 363 L N -0.560 120.482 121.223 -0.303 0.000 2.191 363 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 363 L C 2.303 178.917 176.870 -0.427 0.000 1.103 363 L CA 1.136 55.772 54.840 -0.341 0.000 0.769 363 L CB -0.796 41.032 42.059 -0.386 0.000 0.908 363 L HN 0.316 nan 8.230 nan 0.000 0.438 364 G N -2.651 105.735 108.800 -0.690 0.000 2.985 364 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.209 364 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.209 364 G C 0.574 175.370 174.900 -0.174 0.000 1.165 364 G CA -0.263 44.473 45.100 -0.606 0.000 0.776 364 G HN 0.249 nan 8.290 nan 0.000 0.541 365 H N 1.724 120.682 119.070 -0.186 0.000 2.764 365 H HA 0.118 4.674 4.556 0.000 0.000 0.341 365 H C -1.145 174.140 175.328 -0.072 0.000 1.072 365 H CA -1.390 54.597 56.048 -0.101 0.000 1.444 365 H CB 2.143 31.851 29.762 -0.090 0.000 1.458 365 H HN 0.004 nan 8.280 nan 0.000 0.572 366 P HA -0.125 nan 4.420 nan 0.000 0.223 366 P C 0.742 178.101 177.300 0.098 0.000 1.144 366 P CA 0.962 64.042 63.100 -0.033 0.000 0.783 366 P CB 0.450 32.080 31.700 -0.117 0.000 0.771 367 K N -0.545 120.045 120.400 0.317 0.000 2.400 367 K HA 0.094 4.414 4.320 -0.000 0.000 0.194 367 K C 0.582 177.217 176.600 0.059 0.000 1.033 367 K CA 0.372 56.752 56.287 0.155 0.000 1.021 367 K CB -0.394 32.166 32.500 0.099 0.000 0.808 367 K HN 0.149 nan 8.250 nan 0.000 0.505 368 T N 2.283 116.878 114.554 0.067 0.000 2.799 368 T HA 0.141 4.491 4.350 -0.000 0.000 0.296 368 T C 1.200 175.914 174.700 0.024 0.000 0.947 368 T CA -0.021 62.091 62.100 0.021 0.000 1.141 368 T CB 1.046 69.914 68.868 0.001 0.000 0.891 368 T HN 0.022 nan 8.240 nan 0.000 0.533 369 R N 1.300 121.814 120.500 0.024 0.000 2.279 369 R HA 0.478 4.818 4.340 -0.000 0.000 0.195 369 R C 0.510 176.835 176.300 0.042 0.000 0.905 369 R CA 0.133 56.249 56.100 0.028 0.000 1.044 369 R CB 0.482 30.792 30.300 0.017 0.000 1.056 369 R HN 0.671 nan 8.270 nan 0.000 0.535 370 A N 0.580 123.435 122.820 0.060 0.000 2.601 370 A HA 0.588 4.908 4.320 -0.000 0.000 0.291 370 A C -1.983 175.705 177.584 0.173 0.000 1.075 370 A CA -0.650 51.439 52.037 0.087 0.000 0.671 370 A CB 1.311 20.333 19.000 0.037 0.000 1.277 370 A HN 0.069 nan 8.150 nan 0.000 0.417 371 F N 1.419 121.347 119.950 -0.036 0.000 2.539 371 F HA 0.690 5.217 4.527 0.000 0.000 0.328 371 F C -1.132 174.600 175.800 -0.113 0.000 1.148 371 F CA -1.482 56.487 58.000 -0.051 0.000 0.940 371 F CB 1.074 40.057 39.000 -0.029 0.000 1.194 371 F HN 0.425 nan 8.300 nan 0.000 0.438 372 I N 5.726 126.065 120.570 -0.384 0.000 2.304 372 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 372 I C 0.115 175.610 176.117 -1.036 0.000 1.018 372 I CA -0.242 60.649 61.300 -0.682 0.000 1.260 372 I CB 1.421 38.934 38.000 -0.811 0.000 1.390 372 I HN 0.615 nan 8.210 nan 0.000 0.475 373 T N 3.596 117.594 114.554 -0.927 0.000 2.896 373 T HA 0.275 4.625 4.350 -0.000 0.000 0.297 373 T C 0.907 175.387 174.700 -0.367 0.000 1.108 373 T CA -0.584 61.035 62.100 -0.800 0.000 1.004 373 T CB 1.079 69.230 68.868 -1.195 0.000 1.159 373 T HN 0.694 nan 8.240 nan 0.000 0.499 374 H N 1.076 119.973 119.070 -0.289 0.000 2.547 374 H HA 0.243 4.799 4.556 -0.000 0.000 0.272 374 H C 1.350 176.621 175.328 -0.095 0.000 0.989 374 H CA 0.962 56.918 56.048 -0.154 0.000 1.214 374 H CB -0.308 29.399 29.762 -0.091 0.000 1.389 374 H HN 1.101 nan 8.280 nan 0.000 0.577 375 G N 0.243 108.727 108.800 -0.528 0.000 2.135 375 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.183 375 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.183 375 G C 0.614 175.297 174.900 -0.361 0.000 1.004 375 G CA 0.027 44.925 45.100 -0.336 0.000 0.677 375 G HN 0.838 nan 8.290 nan 0.000 0.512 376 G N -0.511 107.887 108.800 -0.669 0.000 2.491 376 G HA2 0.600 4.560 3.960 -0.000 0.000 0.238 376 G HA3 0.600 4.560 3.960 -0.000 0.000 0.238 376 G C 1.330 176.189 174.900 -0.068 0.000 1.277 376 G CA 0.735 45.668 45.100 -0.278 0.000 0.851 376 G HN 1.355 nan 8.290 nan 0.000 0.573 377 A N 2.027 124.852 122.820 0.008 0.000 1.883 377 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 377 A C 2.240 179.886 177.584 0.103 0.000 1.186 377 A CA 2.188 54.254 52.037 0.049 0.000 0.624 377 A CB -0.645 18.377 19.000 0.037 0.000 0.822 377 A HN 0.724 nan 8.150 nan 0.000 0.444 378 N N -0.221 118.544 118.700 0.109 0.000 2.120 378 N HA -0.047 4.693 4.740 -0.000 0.000 0.188 378 N C 1.760 177.381 175.510 0.185 0.000 1.024 378 N CA 2.038 55.181 53.050 0.155 0.000 0.852 378 N CB -0.627 37.938 38.487 0.130 0.000 1.003 378 N HN 0.296 nan 8.380 nan 0.000 0.424 379 G N 0.616 109.525 108.800 0.181 0.000 2.418 379 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 379 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 379 G C 1.598 176.673 174.900 0.292 0.000 1.158 379 G CA 0.817 46.080 45.100 0.271 0.000 0.771 379 G HN 0.379 nan 8.290 nan 0.000 0.545 380 I N -0.651 120.056 120.570 0.229 0.000 2.226 380 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 380 I C 2.464 178.694 176.117 0.189 0.000 1.100 380 I CA 1.151 62.575 61.300 0.206 0.000 1.374 380 I CB -0.276 37.807 38.000 0.139 0.000 1.057 380 I HN 0.230 nan 8.210 nan 0.000 0.413 381 Y N 2.131 122.484 120.300 0.088 0.000 2.181 381 Y HA -0.257 4.293 4.550 -0.000 0.000 0.288 381 Y C 2.379 178.331 175.900 0.086 0.000 1.146 381 Y CA 1.621 59.765 58.100 0.073 0.000 1.164 381 Y CB -0.411 38.074 38.460 0.041 0.000 0.982 381 Y HN 0.206 nan 8.280 nan 0.000 0.515 382 E N -0.030 120.086 120.200 -0.139 0.000 2.110 382 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 382 E C 2.370 178.932 176.600 -0.064 0.000 0.988 382 E CA 1.017 57.305 56.400 -0.187 0.000 0.804 382 E CB -0.345 29.311 29.700 -0.074 0.000 0.745 382 E HN 0.565 nan 8.360 nan 0.000 0.458 383 A N 1.273 124.068 122.820 -0.042 0.000 1.898 383 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 383 A C 2.179 179.788 177.584 0.041 0.000 1.181 383 A CA 0.962 53.008 52.037 0.014 0.000 0.620 383 A CB -0.485 18.610 19.000 0.159 0.000 0.819 383 A HN 0.116 nan 8.150 nan 0.000 0.442 384 I N -2.174 118.404 120.570 0.014 0.000 2.163 384 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 384 I C 2.454 178.544 176.117 -0.045 0.000 1.081 384 I CA 1.757 63.064 61.300 0.012 0.000 1.353 384 I CB -0.493 37.543 38.000 0.060 0.000 1.054 384 I HN 0.526 nan 8.210 nan 0.000 0.407 385 Y N 1.403 121.484 120.300 -0.364 0.000 2.114 385 Y HA -0.328 4.222 4.550 -0.000 0.000 0.282 385 Y C 2.583 178.335 175.900 -0.248 0.000 1.165 385 Y CA 1.927 59.769 58.100 -0.431 0.000 1.148 385 Y CB -0.235 37.699 38.460 -0.877 0.000 0.972 385 Y HN 0.235 nan 8.280 nan 0.000 0.504 386 H N -0.751 118.377 119.070 0.097 0.000 2.539 386 H HA 0.214 4.770 4.556 -0.000 0.000 0.267 386 H C 1.576 176.880 175.328 -0.039 0.000 0.982 386 H CA 0.708 56.774 56.048 0.029 0.000 1.146 386 H CB -0.167 29.619 29.762 0.040 0.000 1.382 386 H HN 0.490 nan 8.280 nan 0.000 0.577 387 G N 1.766 110.596 108.800 0.050 0.000 2.272 387 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.280 387 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.280 387 G C -0.197 174.732 174.900 0.050 0.000 1.067 387 G CA -0.086 45.030 45.100 0.027 0.000 0.902 387 G HN 0.179 nan 8.290 nan 0.000 0.500 388 I N 1.556 122.168 120.570 0.070 0.000 2.339 388 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 388 I C -1.176 175.006 176.117 0.110 0.000 0.994 388 I CA -2.989 58.357 61.300 0.078 0.000 1.191 388 I CB 0.940 38.974 38.000 0.058 0.000 1.343 388 I HN 0.015 nan 8.210 nan 0.000 0.458 392 G N 4.537 113.247 108.800 -0.149 0.000 2.325 392 G HA2 0.712 4.672 3.960 -0.000 0.000 0.298 392 G HA3 0.712 4.672 3.960 -0.000 0.000 0.298 392 G C -0.475 174.364 174.900 -0.101 0.000 1.134 392 G CA -0.376 44.638 45.100 -0.143 0.000 0.876 392 G HN 0.677 nan 8.290 nan 0.000 0.452 393 I N 3.697 124.206 120.570 -0.102 0.000 2.750 393 I HA 0.184 4.354 4.170 -0.000 0.000 0.279 393 I C -2.399 173.734 176.117 0.025 0.000 1.206 393 I CA -1.761 59.533 61.300 -0.010 0.000 1.101 393 I CB 1.847 39.854 38.000 0.012 0.000 1.431 393 I HN 0.203 nan 8.210 nan 0.000 0.551 394 P HA 0.058 nan 4.420 nan 0.000 0.261 394 P C 0.355 177.702 177.300 0.079 0.000 1.183 394 P CA 0.543 63.667 63.100 0.041 0.000 0.761 394 P CB 0.936 32.653 31.700 0.028 0.000 0.785 395 L N 2.260 123.543 121.223 0.099 0.000 2.541 395 L HA 0.375 4.715 4.340 -0.000 0.000 0.187 395 L C 0.627 177.628 176.870 0.218 0.000 1.098 395 L CA 0.455 55.361 54.840 0.110 0.000 0.846 395 L CB -0.062 42.020 42.059 0.038 0.000 1.151 395 L HN 0.289 nan 8.230 nan 0.000 0.492 396 F N -1.180 118.789 119.950 0.031 0.000 2.664 396 F HA 0.646 5.173 4.527 -0.000 0.000 0.317 396 F C 0.614 176.434 175.800 0.033 0.000 1.108 396 F CA -0.445 57.572 58.000 0.029 0.000 0.957 396 F CB 1.242 40.255 39.000 0.022 0.000 1.365 396 F HN 0.133 nan 8.300 nan 0.000 0.475 397 A N 1.963 124.263 122.820 -0.867 0.000 5.318 397 A HA -0.379 3.941 4.320 -0.000 0.000 0.329 397 A C 1.345 178.797 177.584 -0.221 0.000 1.789 397 A CA 1.971 53.685 52.037 -0.539 0.000 0.711 397 A CB -2.214 16.679 19.000 -0.178 0.000 1.398 397 A HN 1.122 nan 8.150 nan 0.000 0.392 398 D N -0.116 120.225 120.400 -0.097 0.000 2.317 398 D HA -0.038 4.602 4.640 -0.000 0.000 0.211 398 D C 1.622 177.901 176.300 -0.036 0.000 0.966 398 D CA 1.396 55.361 54.000 -0.057 0.000 0.876 398 D CB -0.666 40.117 40.800 -0.029 0.000 0.927 398 D HN 0.769 nan 8.370 nan 0.000 0.519 399 Q N 0.622 120.409 119.800 -0.020 0.000 2.096 399 Q HA -0.140 4.200 4.340 -0.000 0.000 0.208 399 Q C -0.463 175.526 176.000 -0.017 0.000 0.993 399 Q CA 2.205 57.997 55.803 -0.019 0.000 0.862 399 Q CB -1.057 27.695 28.738 0.024 0.000 0.915 399 Q HN 0.371 nan 8.270 nan 0.000 0.416 400 P HA -0.170 nan 4.420 nan 0.000 0.216 400 P C 0.432 177.731 177.300 -0.002 0.000 1.153 400 P CA 1.401 64.497 63.100 -0.007 0.000 0.858 400 P CB -0.006 31.684 31.700 -0.016 0.000 0.789 401 D N -1.440 118.954 120.400 -0.010 0.000 2.123 401 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 401 D C 1.655 177.972 176.300 0.029 0.000 0.976 401 D CA 0.924 54.926 54.000 0.004 0.000 0.831 401 D CB -0.709 40.082 40.800 -0.015 0.000 0.974 401 D HN 0.085 nan 8.370 nan 0.000 0.469 402 N N 1.098 119.807 118.700 0.016 0.000 2.094 402 N HA -0.138 4.602 4.740 -0.000 0.000 0.191 402 N C 1.842 177.386 175.510 0.056 0.000 1.023 402 N CA 0.653 53.726 53.050 0.037 0.000 0.857 402 N CB -0.272 38.219 38.487 0.007 0.000 1.013 402 N HN 0.232 nan 8.380 nan 0.000 0.426 403 I N 1.020 121.603 120.570 0.021 0.000 2.439 403 I HA -0.039 4.131 4.170 -0.000 0.000 0.251 403 I C 2.246 178.384 176.117 0.035 0.000 1.139 403 I CA 0.354 61.662 61.300 0.014 0.000 1.438 403 I CB -1.460 36.532 38.000 -0.015 0.000 1.085 403 I HN -0.000 nan 8.210 nan 0.000 0.427 404 A N -0.044 122.803 122.820 0.046 0.000 1.908 404 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 404 A C 1.589 179.224 177.584 0.085 0.000 1.181 404 A CA 1.195 53.264 52.037 0.054 0.000 0.627 404 A CB -0.926 18.104 19.000 0.050 0.000 0.818 404 A HN 0.507 nan 8.150 nan 0.000 0.445 408 A N 2.056 124.845 122.820 -0.052 0.000 1.978 408 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 408 A C 1.770 179.290 177.584 -0.108 0.000 1.170 408 A CA 1.206 53.206 52.037 -0.061 0.000 0.636 408 A CB -0.386 18.594 19.000 -0.033 0.000 0.810 408 A HN 0.268 nan 8.150 nan 0.000 0.448 409 R N -1.285 119.105 120.500 -0.183 0.000 2.313 409 R HA 0.088 4.428 4.340 -0.000 0.000 0.199 409 R C 1.300 177.531 176.300 -0.114 0.000 0.958 409 R CA 0.724 56.723 56.100 -0.169 0.000 1.047 409 R CB -0.425 29.733 30.300 -0.238 0.000 0.955 409 R HN 0.793 nan 8.270 nan 0.000 0.481 410 G N 0.401 109.148 108.800 -0.088 0.000 2.153 410 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.252 410 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.252 410 G C 0.695 175.549 174.900 -0.077 0.000 0.994 410 G CA 0.444 45.466 45.100 -0.130 0.000 0.698 410 G HN 0.475 nan 8.290 nan 0.000 0.521 411 A N -1.282 121.561 122.820 0.040 0.000 2.308 411 A HA 0.867 5.187 4.320 -0.000 0.000 0.217 411 A C 1.142 178.855 177.584 0.215 0.000 1.216 411 A CA 1.427 53.537 52.037 0.121 0.000 0.864 411 A CB 0.171 19.199 19.000 0.046 0.000 0.902 411 A HN 2.231 nan 8.150 nan 0.000 0.499 412 A N -1.505 121.456 122.820 0.235 0.000 2.610 412 A HA 0.634 4.954 4.320 -0.000 0.000 0.291 412 A C -1.357 176.282 177.584 0.093 0.000 1.086 412 A CA -0.365 51.742 52.037 0.116 0.000 0.677 412 A CB 0.844 19.866 19.000 0.037 0.000 1.278 412 A HN 0.420 nan 8.150 nan 0.000 0.414 413 V N 1.019 120.896 119.914 -0.060 0.000 2.680 413 V HA 0.652 4.772 4.120 -0.000 0.000 0.309 413 V C 0.151 176.210 176.094 -0.058 0.000 1.052 413 V CA -0.673 61.584 62.300 -0.072 0.000 0.908 413 V CB 1.814 33.520 31.823 -0.196 0.000 1.001 413 V HN 0.921 nan 8.190 nan 0.000 0.431 414 R N 2.431 122.914 120.500 -0.029 0.000 2.664 414 R HA 0.862 5.202 4.340 -0.000 0.000 0.286 414 R C -1.315 174.974 176.300 -0.019 0.000 0.967 414 R CA -0.369 55.717 56.100 -0.023 0.000 0.933 414 R CB 2.000 32.298 30.300 -0.003 0.000 1.146 414 R HN 0.676 nan 8.270 nan 0.000 0.468 415 V N -0.511 119.396 119.914 -0.011 0.000 3.049 415 V HA 0.439 4.559 4.120 -0.000 0.000 0.309 415 V C -1.216 174.901 176.094 0.037 0.000 1.148 415 V CA -1.122 61.179 62.300 0.003 0.000 0.990 415 V CB 2.008 33.825 31.823 -0.009 0.000 1.039 415 V HN 0.804 nan 8.190 nan 0.000 0.430 416 D N 1.394 121.819 120.400 0.041 0.000 2.313 416 D HA 0.366 5.006 4.640 -0.000 0.000 0.239 416 D C 0.554 176.912 176.300 0.097 0.000 1.142 416 D CA -0.447 53.598 54.000 0.076 0.000 0.847 416 D CB 1.171 42.001 40.800 0.050 0.000 1.082 416 D HN 0.528 nan 8.370 nan 0.000 0.480 417 F N 4.267 124.236 119.950 0.032 0.000 2.091 417 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 417 F C 1.621 177.452 175.800 0.051 0.000 1.103 417 F CA 1.640 59.669 58.000 0.049 0.000 1.228 417 F CB -0.076 38.965 39.000 0.068 0.000 0.984 417 F HN 0.426 nan 8.300 nan 0.000 0.477 418 N N -0.298 118.420 118.700 0.031 0.000 2.216 418 N HA -0.065 4.675 4.740 -0.000 0.000 0.183 418 N C 0.982 176.429 175.510 -0.104 0.000 1.017 418 N CA 1.425 54.437 53.050 -0.063 0.000 0.861 418 N CB -0.679 37.860 38.487 0.087 0.000 0.986 418 N HN 0.449 nan 8.380 nan 0.000 0.428 422 S N 1.033 116.705 115.700 -0.047 0.000 2.370 422 S HA -0.121 4.348 4.470 -0.000 0.000 0.226 422 S C 2.165 176.742 174.600 -0.038 0.000 1.033 422 S CA 2.250 60.423 58.200 -0.045 0.000 1.011 422 S CB -0.973 62.203 63.200 -0.041 0.000 0.852 422 S HN 1.074 nan 8.310 nan 0.000 0.457 423 T N 0.327 114.862 114.554 -0.032 0.000 2.867 423 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 423 T C 1.247 175.930 174.700 -0.029 0.000 1.057 423 T CA 1.211 63.294 62.100 -0.028 0.000 1.136 423 T CB -0.385 68.470 68.868 -0.023 0.000 0.874 423 T HN 0.175 nan 8.240 nan 0.000 0.466 424 D N 1.291 121.672 120.400 -0.031 0.000 2.084 424 D HA -0.024 4.616 4.640 -0.000 0.000 0.194 424 D C 2.041 178.321 176.300 -0.034 0.000 0.990 424 D CA 0.813 54.795 54.000 -0.030 0.000 0.826 424 D CB -0.482 40.300 40.800 -0.030 0.000 0.971 424 D HN 0.275 nan 8.370 nan 0.000 0.453 425 L N 1.032 122.234 121.223 -0.036 0.000 2.046 425 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 425 L C 2.166 179.012 176.870 -0.039 0.000 1.077 425 L CA 1.276 56.096 54.840 -0.034 0.000 0.747 425 L CB -0.695 41.349 42.059 -0.025 0.000 0.896 425 L HN 0.051 nan 8.230 nan 0.000 0.432 426 L N -0.450 120.750 121.223 -0.038 0.000 2.079 426 L HA -0.293 4.047 4.340 -0.000 0.000 0.210 426 L C 2.281 179.127 176.870 -0.040 0.000 1.081 426 L CA 2.036 56.854 54.840 -0.037 0.000 0.752 426 L CB -0.388 41.652 42.059 -0.032 0.000 0.896 426 L HN 0.570 nan 8.230 nan 0.000 0.433 427 N N -0.530 118.146 118.700 -0.039 0.000 2.025 427 N HA -0.233 4.507 4.740 -0.000 0.000 0.194 427 N C 1.870 177.343 175.510 -0.061 0.000 1.044 427 N CA 1.782 54.807 53.050 -0.041 0.000 0.851 427 N CB -0.125 38.343 38.487 -0.033 0.000 1.036 427 N HN 0.399 nan 8.380 nan 0.000 0.422 428 A N 0.628 123.405 122.820 -0.071 0.000 1.902 428 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 428 A C 2.267 179.771 177.584 -0.132 0.000 1.181 428 A CA 1.081 53.052 52.037 -0.110 0.000 0.623 428 A CB -0.889 18.051 19.000 -0.099 0.000 0.818 428 A HN 0.387 nan 8.150 nan 0.000 0.443 429 L N -0.706 120.462 121.223 -0.092 0.000 1.989 429 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 429 L C 2.647 179.470 176.870 -0.078 0.000 1.071 429 L CA 1.945 56.738 54.840 -0.079 0.000 0.749 429 L CB -0.378 41.654 42.059 -0.045 0.000 0.890 429 L HN 0.357 nan 8.230 nan 0.000 0.431 430 K N -0.715 119.647 120.400 -0.063 0.000 2.097 430 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 430 K C 2.207 178.770 176.600 -0.061 0.000 1.049 430 K CA 1.079 57.338 56.287 -0.048 0.000 0.933 430 K CB -0.115 32.366 32.500 -0.032 0.000 0.717 430 K HN 0.047 nan 8.250 nan 0.000 0.442 431 R N 1.334 121.774 120.500 -0.100 0.000 2.070 431 R HA -0.104 4.236 4.340 -0.000 0.000 0.233 431 R C 1.920 178.078 176.300 -0.236 0.000 1.137 431 R CA 1.574 57.593 56.100 -0.134 0.000 0.945 431 R CB -0.846 29.342 30.300 -0.186 0.000 0.845 431 R HN -0.043 nan 8.270 nan 0.000 0.430 432 V N 0.725 120.420 119.914 -0.365 0.000 2.427 432 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 432 V C 2.315 178.353 176.094 -0.094 0.000 1.051 432 V CA 1.946 64.024 62.300 -0.371 0.000 1.048 432 V CB -0.414 31.221 31.823 -0.314 0.000 0.666 432 V HN 0.308 nan 8.190 nan 0.000 0.456 433 I N 0.299 120.831 120.570 -0.063 0.000 2.406 433 I HA -0.122 4.048 4.170 -0.000 0.000 0.249 433 I C 1.988 178.112 176.117 0.012 0.000 1.122 433 I CA 1.273 62.566 61.300 -0.012 0.000 1.431 433 I CB -0.278 37.712 38.000 -0.016 0.000 1.087 433 I HN 0.371 nan 8.210 nan 0.000 0.424 434 N N -0.464 118.243 118.700 0.011 0.000 2.322 434 N HA -0.017 4.723 4.740 -0.000 0.000 0.181 434 N C 0.275 175.819 175.510 0.056 0.000 1.088 434 N CA 0.270 53.336 53.050 0.027 0.000 0.885 434 N CB 0.336 38.831 38.487 0.013 0.000 1.013 434 N HN 0.187 nan 8.380 nan 0.000 0.472 435 D N 3.147 123.608 120.400 0.102 0.000 2.365 435 D HA 0.104 4.744 4.640 -0.000 0.000 0.237 435 D C -1.431 174.975 176.300 0.176 0.000 1.190 435 D CA -2.010 52.086 54.000 0.158 0.000 0.867 435 D CB 1.515 42.486 40.800 0.285 0.000 1.050 435 D HN 0.055 nan 8.370 nan 0.000 0.491 436 P HA -0.177 nan 4.420 nan 0.000 0.224 436 P C 1.155 178.469 177.300 0.022 0.000 1.142 436 P CA 0.692 63.825 63.100 0.054 0.000 0.778 436 P CB 0.164 31.878 31.700 0.024 0.000 0.764 437 S N -1.753 113.932 115.700 -0.024 0.000 2.423 437 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 437 S C 1.984 176.442 174.600 -0.237 0.000 1.014 437 S CA 0.484 58.590 58.200 -0.157 0.000 0.965 437 S CB -1.409 61.637 63.200 -0.257 0.000 0.785 437 S HN 0.078 nan 8.310 nan 0.000 0.495 438 Y N 2.104 122.398 120.300 -0.010 0.000 2.163 438 Y HA 0.090 4.640 4.550 0.000 0.000 0.288 438 Y C 2.691 178.588 175.900 -0.005 0.000 1.136 438 Y CA 1.430 59.525 58.100 -0.009 0.000 1.147 438 Y CB -0.474 37.982 38.460 -0.006 0.000 0.987 438 Y HN 0.242 nan 8.280 nan 0.000 0.509 439 K N 0.812 121.292 120.400 0.133 0.000 2.057 439 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 439 K C 1.958 178.573 176.600 0.026 0.000 1.049 439 K CA 1.831 58.161 56.287 0.072 0.000 0.931 439 K CB -0.265 32.268 32.500 0.055 0.000 0.714 439 K HN 0.126 nan 8.250 nan 0.000 0.440 440 E N 0.687 120.886 120.200 -0.001 0.000 2.077 440 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 440 E C 1.561 178.141 176.600 -0.034 0.000 0.989 440 E CA 1.459 57.845 56.400 -0.024 0.000 0.800 440 E CB -0.382 29.294 29.700 -0.039 0.000 0.746 440 E HN 0.355 nan 8.360 nan 0.000 0.452 441 N N 0.042 118.710 118.700 -0.054 0.000 2.244 441 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 441 N C 0.823 176.320 175.510 -0.021 0.000 1.016 441 N CA 0.597 53.612 53.050 -0.058 0.000 0.866 441 N CB -0.228 38.195 38.487 -0.107 0.000 0.980 441 N HN 0.120 nan 8.380 nan 0.000 0.430 445 L N 1.200 122.432 121.223 0.014 0.000 2.240 445 L HA 0.036 4.376 4.340 -0.000 0.000 0.211 445 L C 2.392 179.284 176.870 0.038 0.000 1.106 445 L CA 1.132 55.992 54.840 0.033 0.000 0.793 445 L CB -0.129 41.956 42.059 0.044 0.000 0.927 445 L HN 0.187 nan 8.230 nan 0.000 0.446 446 S N 0.181 115.896 115.700 0.026 0.000 2.357 446 S HA -0.130 4.340 4.470 -0.000 0.000 0.221 446 S C 2.162 176.814 174.600 0.086 0.000 1.031 446 S CA 0.955 59.174 58.200 0.032 0.000 0.982 446 S CB -0.020 63.174 63.200 -0.010 0.000 0.853 446 S HN 0.303 nan 8.310 nan 0.000 0.458 447 R N 1.192 121.714 120.500 0.037 0.000 2.103 447 R HA -0.096 4.244 4.340 -0.000 0.000 0.242 447 R C 2.335 178.679 176.300 0.074 0.000 1.142 447 R CA 1.862 57.989 56.100 0.045 0.000 0.960 447 R CB -0.904 29.395 30.300 -0.002 0.000 0.858 447 R HN 0.706 nan 8.270 nan 0.000 0.439 448 I N -0.717 119.879 120.570 0.043 0.000 3.083 448 I HA -0.120 4.050 4.170 -0.000 0.000 0.273 448 I C 0.957 177.077 176.117 0.004 0.000 1.297 448 I CA 1.052 62.367 61.300 0.026 0.000 1.452 448 I CB -0.155 37.859 38.000 0.024 0.000 1.078 448 I HN 0.020 nan 8.210 nan 0.000 0.484 449 Q N 0.536 120.319 119.800 -0.027 0.000 2.392 449 Q HA 0.045 4.385 4.340 -0.000 0.000 0.203 449 Q C 0.699 176.416 176.000 -0.471 0.000 0.917 449 Q CA 0.808 56.481 55.803 -0.216 0.000 0.939 449 Q CB -0.020 28.514 28.738 -0.339 0.000 1.063 449 Q HN 0.754 nan 8.270 nan 0.000 0.516 450 H N -0.387 118.620 119.070 -0.104 0.000 2.986 450 H HA 0.183 4.739 4.556 -0.000 0.000 0.267 450 H C -0.592 174.707 175.328 -0.049 0.000 1.072 450 H CA -0.167 55.821 56.048 -0.101 0.000 1.202 450 H CB 0.845 30.504 29.762 -0.172 0.000 1.535 450 H HN -0.045 nan 8.280 nan 0.000 0.522 451 D N 0.000 120.432 120.400 0.054 0.000 6.856 451 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 451 D CA 0.000 54.020 54.000 0.033 0.000 0.868 451 D CB 0.000 40.818 40.800 0.030 0.000 0.688 451 D HN 0.000 nan 8.370 nan 0.000 0.683