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 2oj6_1_F DATA FIRST_RESID 294 DATA SEQUENCE PNLRYPIADV SGGIGMSPNY RFRQSMWIGI VSYSGSGLNW RVQVNSDIFI DATA SEQUENCE VNDYIHICLP AFDGFSIADG GDLSLNFVTG LLPPLLTGDT EPAFHNDVVT DATA SEQUENCE YGAQTVAIGL SSGGTPQYMS KNLWVEQWQD GVLRLRVEGG GSITHSNSKW DATA SEQUENCE PAMTVSYPRS FT 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 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P C 0.000 177.302 177.300 0.004 0.000 1.155 294 P CA 0.000 63.105 63.100 0.009 0.000 0.800 294 P CB 0.000 31.708 31.700 0.013 0.000 0.726 295 N N 0.483 119.184 118.700 0.002 0.000 2.396 295 N HA 0.027 4.766 4.740 -0.002 0.000 0.180 295 N C 0.237 175.743 175.510 -0.006 0.000 1.028 295 N CA 0.929 53.978 53.050 -0.002 0.000 0.893 295 N CB 0.515 39.001 38.487 -0.003 0.000 0.967 295 N HN 0.436 nan 8.380 nan 0.000 0.440 296 L N 0.906 122.127 121.223 -0.004 0.000 2.333 296 L HA 0.452 4.791 4.340 -0.002 0.000 0.280 296 L C -0.090 176.780 176.870 -0.000 0.000 1.004 296 L CA -0.941 53.892 54.840 -0.011 0.000 0.820 296 L CB 2.099 44.149 42.059 -0.014 0.000 1.247 296 L HN -0.240 nan 8.230 nan 0.000 0.416 297 R N 2.352 122.846 120.500 -0.011 0.000 2.387 297 R HA 0.281 4.620 4.340 -0.002 0.000 0.314 297 R C -0.877 175.425 176.300 0.003 0.000 0.958 297 R CA -0.725 55.383 56.100 0.014 0.000 0.846 297 R CB 0.575 30.881 30.300 0.009 0.000 1.147 297 R HN 0.418 nan 8.270 nan 0.000 0.447 298 Y N 6.240 126.491 120.300 -0.081 0.000 3.059 298 Y HA -0.082 4.466 4.550 -0.002 0.000 0.343 298 Y C -1.157 174.624 175.900 -0.197 0.000 1.273 298 Y CA -0.085 57.944 58.100 -0.117 0.000 1.572 298 Y CB 0.774 39.194 38.460 -0.067 0.000 1.228 298 Y HN 0.650 nan 8.280 nan 0.000 0.610 299 P HA 0.009 nan 4.420 nan 0.000 0.245 299 P C -0.349 176.564 177.300 -0.645 0.000 1.212 299 P CA 0.450 62.743 63.100 -1.346 0.000 0.774 299 P CB 0.078 30.652 31.700 -1.878 0.000 0.999 300 I N 1.305 121.649 120.570 -0.375 0.000 2.533 300 I HA 0.273 4.442 4.170 -0.002 0.000 0.284 300 I C 0.876 176.926 176.117 -0.112 0.000 1.109 300 I CA -0.844 60.332 61.300 -0.205 0.000 1.412 300 I CB -0.208 37.705 38.000 -0.146 0.000 1.396 300 I HN -0.038 nan 8.210 nan 0.000 0.543 301 A N 5.614 128.388 122.820 -0.076 0.000 2.515 301 A HA 0.417 4.736 4.320 -0.002 0.000 0.296 301 A C -0.511 177.066 177.584 -0.012 0.000 1.094 301 A CA -0.726 51.300 52.037 -0.019 0.000 0.718 301 A CB 1.220 20.226 19.000 0.010 0.000 1.307 301 A HN 0.622 nan 8.150 nan 0.000 0.408 302 D N 1.059 121.460 120.400 0.003 0.000 2.451 302 D HA 0.267 4.905 4.640 -0.002 0.000 0.254 302 D C -0.773 175.533 176.300 0.009 0.000 1.204 302 D CA 0.898 54.901 54.000 0.005 0.000 0.896 302 D CB 0.438 41.244 40.800 0.010 0.000 1.136 302 D HN 0.153 nan 8.370 nan 0.000 0.499 303 V N 3.560 123.477 119.914 0.005 0.000 2.444 303 V HA 0.151 4.270 4.120 -0.002 0.000 0.294 303 V C 0.651 176.750 176.094 0.009 0.000 1.022 303 V CA -0.248 62.057 62.300 0.010 0.000 0.850 303 V CB 1.355 33.181 31.823 0.006 0.000 0.992 303 V HN 0.815 nan 8.190 nan 0.000 0.426 304 S N 2.935 118.643 115.700 0.013 0.000 3.521 304 S HA -0.204 4.265 4.470 -0.002 0.000 0.362 304 S C 1.278 175.882 174.600 0.008 0.000 1.044 304 S CA 1.324 59.531 58.200 0.011 0.000 1.091 304 S CB -1.694 61.511 63.200 0.010 0.000 0.908 304 S HN 2.787 nan 8.310 nan 0.000 0.473 305 G N -1.771 107.033 108.800 0.007 0.000 2.176 305 G HA2 0.141 4.099 3.960 -0.002 0.000 0.253 305 G HA3 0.141 4.099 3.960 -0.002 0.000 0.253 305 G C 0.882 175.784 174.900 0.002 0.000 0.979 305 G CA 0.458 45.561 45.100 0.005 0.000 0.641 305 G HN 2.085 nan 8.290 nan 0.000 0.530 306 G N -1.011 107.790 108.800 0.001 0.000 3.013 306 G HA2 0.664 4.623 3.960 -0.002 0.000 0.278 306 G HA3 0.664 4.623 3.960 -0.002 0.000 0.278 306 G C -0.261 174.635 174.900 -0.006 0.000 1.353 306 G CA -1.033 44.065 45.100 -0.002 0.000 1.043 306 G HN 0.584 nan 8.290 nan 0.000 0.523 307 I N 1.771 122.334 120.570 -0.011 0.000 2.347 307 I HA 0.410 4.579 4.170 -0.002 0.000 0.294 307 I C 0.974 177.078 176.117 -0.022 0.000 1.090 307 I CA 0.147 61.436 61.300 -0.018 0.000 1.314 307 I CB 0.454 38.441 38.000 -0.022 0.000 1.423 307 I HN 0.536 nan 8.210 nan 0.000 0.503 308 G N 5.969 114.754 108.800 -0.025 0.000 3.243 308 G HA2 0.636 4.594 3.960 -0.002 0.000 0.248 308 G HA3 0.636 4.594 3.960 -0.002 0.000 0.248 308 G C -1.184 173.686 174.900 -0.049 0.000 1.267 308 G CA -0.743 44.341 45.100 -0.027 0.000 0.906 308 G HN 0.428 nan 8.290 nan 0.000 0.592 309 M N 1.437 121.014 119.600 -0.038 0.000 2.227 309 M HA 0.505 4.984 4.480 -0.002 0.000 0.335 309 M C 0.312 176.600 176.300 -0.019 0.000 1.053 309 M CA -0.551 54.710 55.300 -0.066 0.000 0.973 309 M CB 1.665 34.252 32.600 -0.022 0.000 1.623 309 M HN 0.547 nan 8.290 nan 0.000 0.434 310 S N 6.191 121.854 115.700 -0.061 0.000 2.575 310 S HA 0.129 4.597 4.470 -0.002 0.000 0.295 310 S C -1.618 173.054 174.600 0.121 0.000 1.267 310 S CA -0.953 57.272 58.200 0.042 0.000 1.074 310 S CB 0.500 63.743 63.200 0.072 0.000 0.829 310 S HN 0.632 nan 8.310 nan 0.000 0.497 311 P HA -0.071 nan 4.420 nan 0.000 0.220 311 P C 0.803 178.211 177.300 0.180 0.000 1.148 311 P CA 0.915 64.101 63.100 0.142 0.000 0.803 311 P CB -0.056 31.713 31.700 0.114 0.000 0.782 312 N N -0.372 118.446 118.700 0.197 0.000 2.104 312 N HA -0.207 4.532 4.740 -0.002 0.000 0.190 312 N C 1.775 177.430 175.510 0.242 0.000 1.024 312 N CA 1.104 54.278 53.050 0.206 0.000 0.853 312 N CB -1.464 37.163 38.487 0.233 0.000 1.008 312 N HN 0.281 nan 8.380 nan 0.000 0.424 313 Y N 1.820 122.201 120.300 0.135 0.000 2.293 313 Y HA -0.037 4.512 4.550 -0.002 0.000 0.291 313 Y C 2.126 178.060 175.900 0.056 0.000 1.137 313 Y CA 1.347 59.479 58.100 0.054 0.000 1.202 313 Y CB 0.036 38.366 38.460 -0.217 0.000 0.990 313 Y HN -0.053 nan 8.280 nan 0.000 0.537 314 R N -1.369 119.186 120.500 0.091 0.000 2.115 314 R HA 0.018 4.356 4.340 -0.002 0.000 0.226 314 R C -0.616 175.777 176.300 0.155 0.000 1.100 314 R CA 0.971 57.100 56.100 0.048 0.000 0.980 314 R CB -0.009 30.368 30.300 0.129 0.000 0.875 314 R HN 0.249 nan 8.270 nan 0.000 0.445 315 F N 0.236 120.191 119.950 0.009 0.000 2.639 315 F HA 0.369 4.895 4.527 -0.002 0.000 0.326 315 F C -1.456 174.387 175.800 0.071 0.000 1.150 315 F CA -1.144 56.882 58.000 0.043 0.000 1.057 315 F CB 1.478 40.508 39.000 0.050 0.000 1.300 315 F HN -0.297 nan 8.300 nan 0.000 0.486 316 R N 4.769 124.895 120.500 -0.624 0.000 2.564 316 R HA 0.490 4.829 4.340 -0.002 0.000 0.284 316 R C -2.004 173.885 176.300 -0.686 0.000 1.031 316 R CA -0.542 55.263 56.100 -0.492 0.000 0.904 316 R CB 2.004 32.184 30.300 -0.200 0.000 1.199 316 R HN 0.796 nan 8.270 nan 0.000 0.443 317 Q N 2.862 122.354 119.800 -0.514 0.000 2.342 317 Q HA 0.617 4.956 4.340 -0.002 0.000 0.267 317 Q C -1.421 174.417 176.000 -0.269 0.000 1.038 317 Q CA -0.486 55.072 55.803 -0.409 0.000 0.832 317 Q CB 2.133 30.780 28.738 -0.151 0.000 1.323 317 Q HN 0.647 nan 8.270 nan 0.000 0.448 318 S N 2.981 118.492 115.700 -0.315 0.000 2.843 318 S HA 0.767 5.236 4.470 -0.002 0.000 0.301 318 S C -1.704 172.790 174.600 -0.175 0.000 1.206 318 S CA -0.797 57.292 58.200 -0.186 0.000 0.875 318 S CB 1.487 64.599 63.200 -0.147 0.000 1.248 318 S HN 0.751 nan 8.310 nan 0.000 0.555 319 M N 1.275 120.840 119.600 -0.059 0.000 2.470 319 M HA 0.540 5.018 4.480 -0.002 0.000 0.285 319 M C -2.593 173.808 176.300 0.168 0.000 1.213 319 M CA -0.494 54.817 55.300 0.019 0.000 0.901 319 M CB 2.008 34.611 32.600 0.006 0.000 1.718 319 M HN 0.776 nan 8.290 nan 0.000 0.469 320 W N 6.421 127.732 121.300 0.019 0.000 2.554 320 W HA 0.648 5.306 4.660 -0.003 0.000 0.324 320 W C -2.149 174.410 176.519 0.067 0.000 1.018 320 W CA -0.634 56.764 57.345 0.088 0.000 1.243 320 W CB 0.903 30.505 29.460 0.235 0.000 1.345 320 W HN 0.469 nan 8.180 nan 0.000 0.441 321 I N 8.126 128.505 120.570 -0.318 0.000 2.310 321 I HA 0.610 4.779 4.170 -0.002 0.000 0.287 321 I C 0.718 176.340 176.117 -0.825 0.000 1.073 321 I CA -0.162 60.854 61.300 -0.474 0.000 1.216 321 I CB 0.026 37.896 38.000 -0.215 0.000 1.415 321 I HN 0.625 nan 8.210 nan 0.000 0.480 322 G N 6.588 114.587 108.800 -1.336 0.000 2.706 322 G HA2 0.597 4.556 3.960 -0.002 0.000 0.307 322 G HA3 0.597 4.556 3.960 -0.002 0.000 0.307 322 G C -1.382 172.982 174.900 -0.893 0.000 1.307 322 G CA -0.455 43.873 45.100 -1.286 0.000 0.790 322 G HN 0.127 nan 8.290 nan 0.000 0.503 323 I N 1.084 121.415 120.570 -0.399 0.000 2.378 323 I HA 0.443 4.612 4.170 -0.002 0.000 0.291 323 I C -0.216 175.896 176.117 -0.007 0.000 0.992 323 I CA -0.962 60.233 61.300 -0.175 0.000 1.154 323 I CB 1.167 39.119 38.000 -0.080 0.000 1.315 323 I HN 0.080 nan 8.210 nan 0.000 0.448 324 V N 5.687 125.534 119.914 -0.112 0.000 2.370 324 V HA 0.380 4.499 4.120 -0.002 0.000 0.279 324 V C 0.294 176.279 176.094 -0.182 0.000 1.029 324 V CA -0.279 61.936 62.300 -0.142 0.000 0.870 324 V CB 1.659 33.275 31.823 -0.345 0.000 0.984 324 V HN 0.804 nan 8.190 nan 0.000 0.451 325 S N 4.442 120.023 115.700 -0.197 0.000 2.449 325 S HA 0.544 5.013 4.470 -0.002 0.000 0.310 325 S C -0.952 173.421 174.600 -0.379 0.000 1.096 325 S CA -0.411 57.643 58.200 -0.243 0.000 1.095 325 S CB 1.031 64.121 63.200 -0.183 0.000 1.007 325 S HN 0.631 nan 8.310 nan 0.000 0.474 326 Y N 2.456 122.284 120.300 -0.787 0.000 2.323 326 Y HA 0.584 5.133 4.550 -0.002 0.000 0.331 326 Y C 0.061 175.611 175.900 -0.583 0.000 1.092 326 Y CA -0.130 57.452 58.100 -0.862 0.000 1.150 326 Y CB 1.140 38.617 38.460 -1.638 0.000 1.200 326 Y HN 0.576 nan 8.280 nan 0.000 0.472 327 S N 3.925 118.951 115.700 -1.123 0.000 2.677 327 S HA 0.788 5.256 4.470 -0.002 0.000 0.283 327 S C -0.992 173.141 174.600 -0.779 0.000 1.159 327 S CA -0.034 57.741 58.200 -0.708 0.000 1.001 327 S CB 0.652 63.623 63.200 -0.382 0.000 1.032 327 S HN 1.228 nan 8.310 nan 0.000 0.487 328 G N 1.705 110.283 108.800 -0.369 0.000 2.728 328 G HA2 0.490 4.448 3.960 -0.002 0.000 0.294 328 G HA3 0.490 4.448 3.960 -0.002 0.000 0.294 328 G C -0.254 174.686 174.900 0.065 0.000 1.398 328 G CA -0.307 44.724 45.100 -0.115 0.000 1.183 328 G HN 1.278 nan 8.290 nan 0.000 0.578 329 S N -0.105 115.613 115.700 0.029 0.000 3.559 329 S HA -0.066 4.402 4.470 -0.002 0.000 0.369 329 S C 1.921 176.555 174.600 0.057 0.000 0.987 329 S CA 2.031 60.261 58.200 0.049 0.000 1.187 329 S CB -1.223 62.022 63.200 0.075 0.000 0.914 329 S HN 2.818 nan 8.310 nan 0.000 0.480 330 G N -0.971 107.849 108.800 0.034 0.000 2.205 330 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.261 330 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.261 330 G C -0.025 174.917 174.900 0.070 0.000 0.980 330 G CA 0.317 45.440 45.100 0.037 0.000 0.632 330 G HN 0.705 nan 8.290 nan 0.000 0.533 331 L N 1.165 122.464 121.223 0.127 0.000 2.289 331 L HA 0.605 4.944 4.340 -0.002 0.000 0.285 331 L C 0.173 177.165 176.870 0.204 0.000 1.049 331 L CA -0.586 54.389 54.840 0.224 0.000 0.804 331 L CB 1.411 43.685 42.059 0.358 0.000 1.195 331 L HN 0.553 nan 8.230 nan 0.000 0.428 332 N N 2.391 121.210 118.700 0.199 0.000 2.405 332 N HA 0.713 5.452 4.740 -0.002 0.000 0.274 332 N C -1.585 174.029 175.510 0.174 0.000 1.170 332 N CA -0.971 52.105 53.050 0.044 0.000 0.848 332 N CB 1.814 40.274 38.487 -0.046 0.000 1.629 332 N HN 0.646 nan 8.380 nan 0.000 0.481 333 W N -1.008 120.378 121.300 0.144 0.000 2.982 333 W HA 0.548 5.207 4.660 -0.002 0.000 0.344 333 W C -1.755 174.838 176.519 0.123 0.000 1.215 333 W CA -0.870 56.532 57.345 0.097 0.000 1.182 333 W CB 0.860 30.413 29.460 0.156 0.000 1.437 333 W HN 0.588 nan 8.180 nan 0.000 0.570 334 R N 0.802 121.593 120.500 0.486 0.000 2.771 334 R HA 0.782 5.121 4.340 -0.002 0.000 0.274 334 R C -1.362 175.148 176.300 0.351 0.000 0.987 334 R CA -1.069 55.199 56.100 0.280 0.000 0.908 334 R CB 2.793 33.144 30.300 0.086 0.000 1.213 334 R HN 0.259 nan 8.270 nan 0.000 0.468 335 V N 1.049 121.056 119.914 0.154 0.000 2.971 335 V HA 0.281 4.400 4.120 -0.002 0.000 0.309 335 V C -0.682 175.338 176.094 -0.123 0.000 1.130 335 V CA -0.941 61.385 62.300 0.042 0.000 0.964 335 V CB 2.139 33.962 31.823 -0.000 0.000 1.029 335 V HN 0.646 nan 8.190 nan 0.000 0.427 336 Q N 2.471 122.200 119.800 -0.119 0.000 2.243 336 Q HA 0.672 5.011 4.340 -0.002 0.000 0.252 336 Q C -1.086 174.779 176.000 -0.225 0.000 0.909 336 Q CA -0.301 55.383 55.803 -0.199 0.000 0.922 336 Q CB 1.885 30.532 28.738 -0.152 0.000 1.215 336 Q HN 0.827 nan 8.270 nan 0.000 0.427 337 V N 1.057 120.775 119.914 -0.326 0.000 2.962 337 V HA 0.602 4.720 4.120 -0.002 0.000 0.313 337 V C -0.891 175.047 176.094 -0.259 0.000 1.099 337 V CA -1.036 61.123 62.300 -0.235 0.000 0.971 337 V CB 2.023 33.729 31.823 -0.194 0.000 1.028 337 V HN 0.837 nan 8.190 nan 0.000 0.430 338 N N 2.359 120.993 118.700 -0.109 0.000 2.444 338 N HA 0.600 5.338 4.740 -0.002 0.000 0.262 338 N C -0.715 174.819 175.510 0.040 0.000 0.974 338 N CA -0.291 52.717 53.050 -0.070 0.000 0.933 338 N CB 1.734 40.199 38.487 -0.037 0.000 1.137 338 N HN 0.998 nan 8.380 nan 0.000 0.498 339 S N 1.384 117.148 115.700 0.107 0.000 2.532 339 S HA 0.335 4.804 4.470 -0.002 0.000 0.299 339 S C -0.809 173.876 174.600 0.143 0.000 1.105 339 S CA -1.059 57.259 58.200 0.196 0.000 1.018 339 S CB 1.967 65.375 63.200 0.346 0.000 1.021 339 S HN 0.263 nan 8.310 nan 0.000 0.483 340 D N 1.820 122.266 120.400 0.076 0.000 2.399 340 D HA 0.348 4.987 4.640 -0.002 0.000 0.241 340 D C -0.150 176.041 176.300 -0.183 0.000 1.133 340 D CA 0.337 54.260 54.000 -0.127 0.000 0.890 340 D CB 0.553 41.239 40.800 -0.190 0.000 1.201 340 D HN 0.580 nan 8.370 nan 0.000 0.432 341 I N 1.737 122.062 120.570 -0.408 0.000 2.465 341 I HA 0.297 4.465 4.170 -0.002 0.000 0.291 341 I C -0.802 174.943 176.117 -0.619 0.000 1.014 341 I CA -0.764 60.344 61.300 -0.320 0.000 1.093 341 I CB 1.118 39.006 38.000 -0.187 0.000 1.267 341 I HN 0.070 nan 8.210 nan 0.000 0.431 342 F N 6.405 126.358 119.950 0.005 0.000 2.493 342 F HA 0.554 5.080 4.527 -0.002 0.000 0.329 342 F C -0.042 175.737 175.800 -0.036 0.000 1.126 342 F CA -0.587 57.377 58.000 -0.059 0.000 0.937 342 F CB 1.465 40.500 39.000 0.058 0.000 1.146 342 F HN 0.133 nan 8.300 nan 0.000 0.442 343 I N 4.275 124.824 120.570 -0.034 0.000 2.339 343 I HA 0.532 4.700 4.170 -0.002 0.000 0.290 343 I C -1.001 175.104 176.117 -0.020 0.000 0.994 343 I CA -0.816 60.456 61.300 -0.046 0.000 1.191 343 I CB 1.486 39.410 38.000 -0.127 0.000 1.343 343 I HN 0.224 nan 8.210 nan 0.000 0.458 344 V N 6.100 126.054 119.914 0.067 0.000 2.524 344 V HA 0.356 4.475 4.120 -0.002 0.000 0.297 344 V C 0.129 176.193 176.094 -0.050 0.000 1.035 344 V CA -0.726 61.618 62.300 0.073 0.000 0.867 344 V CB 1.006 32.971 31.823 0.237 0.000 1.004 344 V HN 1.061 nan 8.190 nan 0.000 0.426 345 N N 2.815 121.258 118.700 -0.427 0.000 1.149 345 N HA -0.262 4.477 4.740 -0.002 0.000 0.118 345 N C 0.036 175.270 175.510 -0.460 0.000 0.756 345 N CA 1.441 53.982 53.050 -0.848 0.000 0.861 345 N CB -0.417 37.892 38.487 -0.297 0.000 1.099 345 N HN 0.778 nan 8.380 nan 0.000 0.597 346 D N 0.203 120.456 120.400 -0.246 0.000 2.434 346 D HA 0.132 4.770 4.640 -0.002 0.000 0.232 346 D C -0.756 175.297 176.300 -0.411 0.000 1.166 346 D CA 0.685 54.542 54.000 -0.238 0.000 0.830 346 D CB -0.154 40.535 40.800 -0.186 0.000 0.960 346 D HN 0.205 nan 8.370 nan 0.000 0.497 347 Y N 0.135 120.332 120.300 -0.171 0.000 2.485 347 Y HA 0.456 5.005 4.550 -0.002 0.000 0.345 347 Y C 0.053 175.698 175.900 -0.425 0.000 0.998 347 Y CA -0.992 56.930 58.100 -0.297 0.000 1.059 347 Y CB 2.176 40.474 38.460 -0.270 0.000 1.234 347 Y HN -0.176 nan 8.280 nan 0.000 0.461 348 I N 3.172 123.466 120.570 -0.460 0.000 2.474 348 I HA 0.434 4.602 4.170 -0.002 0.000 0.294 348 I C -1.205 174.542 176.117 -0.617 0.000 1.005 348 I CA -0.564 60.428 61.300 -0.513 0.000 1.113 348 I CB 0.928 38.561 38.000 -0.613 0.000 1.289 348 I HN 0.615 nan 8.210 nan 0.000 0.436 349 H N 7.832 126.865 119.070 -0.062 0.000 2.589 349 H HA 0.428 4.983 4.556 -0.002 0.000 0.335 349 H C -1.102 174.288 175.328 0.103 0.000 1.019 349 H CA -0.486 55.600 56.048 0.063 0.000 1.213 349 H CB 1.872 31.735 29.762 0.169 0.000 1.472 349 H HN 0.428 nan 8.280 nan 0.000 0.508 350 I N 2.953 123.663 120.570 0.233 0.000 2.328 350 I HA 0.111 4.280 4.170 -0.002 0.000 0.287 350 I C 0.055 176.355 176.117 0.304 0.000 1.012 350 I CA -0.202 61.248 61.300 0.251 0.000 1.195 350 I CB 0.814 38.992 38.000 0.296 0.000 1.350 350 I HN 0.502 nan 8.210 nan 0.000 0.464 351 C N 7.571 127.052 119.300 0.301 0.000 2.138 351 C HA 0.389 4.847 4.460 -0.002 0.000 0.398 351 C C 0.605 175.765 174.990 0.285 0.000 1.029 351 C CA -0.894 58.306 59.018 0.303 0.000 1.426 351 C CB -1.669 26.283 27.740 0.353 0.000 1.652 351 C HN 0.555 nan 8.230 nan 0.000 0.486 352 L N 5.589 126.993 121.223 0.301 0.000 2.416 352 L HA 0.298 4.637 4.340 -0.002 0.000 0.272 352 L C -1.639 175.406 176.870 0.292 0.000 1.161 352 L CA -0.988 54.041 54.840 0.315 0.000 0.845 352 L CB 0.405 42.679 42.059 0.359 0.000 1.119 352 L HN 0.298 nan 8.230 nan 0.000 0.464 353 P HA 0.216 nan 4.420 nan 0.000 0.278 353 P C -0.799 176.690 177.300 0.315 0.000 1.266 353 P CA -0.640 62.607 63.100 0.245 0.000 0.807 353 P CB 0.920 32.736 31.700 0.193 0.000 1.094 354 A N 1.326 124.278 122.820 0.219 0.000 2.520 354 A HA 0.447 4.766 4.320 -0.002 0.000 0.235 354 A C -0.052 177.686 177.584 0.256 0.000 1.065 354 A CA 0.456 52.594 52.037 0.168 0.000 0.764 354 A CB -1.020 18.038 19.000 0.096 0.000 1.002 354 A HN 0.572 nan 8.150 nan 0.000 0.502 355 F N -0.924 119.113 119.950 0.145 0.000 2.686 355 F HA 0.644 5.170 4.527 -0.002 0.000 0.311 355 F C -1.255 174.606 175.800 0.102 0.000 1.128 355 F CA -1.463 56.585 58.000 0.080 0.000 0.946 355 F CB 1.232 40.252 39.000 0.032 0.000 1.336 355 F HN 0.392 nan 8.300 nan 0.000 0.457 356 D N 0.919 121.431 120.400 0.187 0.000 2.217 356 D HA 0.572 5.211 4.640 -0.002 0.000 0.243 356 D C -0.097 176.139 176.300 -0.106 0.000 1.054 356 D CA -0.113 53.888 54.000 0.002 0.000 0.838 356 D CB 2.066 42.796 40.800 -0.117 0.000 1.162 356 D HN 0.976 nan 8.370 nan 0.000 0.472 357 G N 0.470 109.084 108.800 -0.312 0.000 3.251 357 G HA2 0.643 4.601 3.960 -0.002 0.000 0.248 357 G HA3 0.643 4.601 3.960 -0.002 0.000 0.248 357 G C -0.813 173.258 174.900 -1.381 0.000 1.320 357 G CA -0.476 43.947 45.100 -1.127 0.000 0.982 357 G HN 0.330 nan 8.290 nan 0.000 0.575 358 F N -0.426 118.568 119.950 -1.593 0.000 2.809 358 F HA 0.554 5.079 4.527 -0.002 0.000 0.347 358 F C 1.120 176.731 175.800 -0.316 0.000 1.306 358 F CA -0.659 56.849 58.000 -0.820 0.000 1.084 358 F CB 0.172 38.697 39.000 -0.792 0.000 1.761 358 F HN 0.201 nan 8.300 nan 0.000 0.485 359 S N 1.574 117.359 115.700 0.142 0.000 2.562 359 S HA 0.431 4.900 4.470 -0.002 0.000 0.281 359 S C -0.353 174.505 174.600 0.430 0.000 1.333 359 S CA -0.477 57.797 58.200 0.123 0.000 1.052 359 S CB -0.067 63.049 63.200 -0.141 0.000 0.884 359 S HN 0.423 nan 8.310 nan 0.000 0.506 360 I N -0.531 120.321 120.570 0.470 0.000 2.797 360 I HA 0.932 5.100 4.170 -0.002 0.000 0.307 360 I C -0.077 176.244 176.117 0.339 0.000 1.033 360 I CA -1.403 60.022 61.300 0.209 0.000 1.071 360 I CB 1.679 39.631 38.000 -0.080 0.000 1.255 360 I HN 0.579 nan 8.210 nan 0.000 0.445 361 A N 2.648 125.714 122.820 0.410 0.000 2.242 361 A HA 0.352 4.671 4.320 -0.002 0.000 0.304 361 A C 0.624 178.339 177.584 0.219 0.000 1.100 361 A CA -0.372 51.839 52.037 0.290 0.000 0.860 361 A CB 0.359 19.517 19.000 0.262 0.000 1.168 361 A HN 0.890 nan 8.150 nan 0.000 0.503 362 D N 0.148 120.635 120.400 0.146 0.000 2.116 362 D HA -0.036 4.603 4.640 -0.002 0.000 0.193 362 D C 0.976 177.336 176.300 0.099 0.000 0.998 362 D CA 2.159 56.218 54.000 0.099 0.000 0.836 362 D CB -0.229 40.617 40.800 0.077 0.000 0.951 362 D HN 0.641 nan 8.370 nan 0.000 0.449 363 G N -1.374 107.489 108.800 0.105 0.000 2.495 363 G HA2 0.586 4.545 3.960 -0.002 0.000 0.318 363 G HA3 0.586 4.545 3.960 -0.002 0.000 0.318 363 G C -0.372 174.577 174.900 0.082 0.000 1.257 363 G CA 0.003 45.149 45.100 0.076 0.000 0.962 363 G HN 0.353 nan 8.290 nan 0.000 0.483 364 G N 0.211 109.032 108.800 0.036 0.000 2.548 364 G HA2 0.586 4.545 3.960 -0.002 0.000 0.301 364 G HA3 0.586 4.545 3.960 -0.002 0.000 0.301 364 G C -2.037 172.733 174.900 -0.216 0.000 1.349 364 G CA -0.712 44.307 45.100 -0.134 0.000 0.792 364 G HN 0.490 nan 8.290 nan 0.000 0.481 365 D N -0.271 119.874 120.400 -0.426 0.000 2.481 365 D HA 0.535 5.174 4.640 -0.002 0.000 0.244 365 D C -1.061 175.034 176.300 -0.341 0.000 1.057 365 D CA -0.335 53.482 54.000 -0.305 0.000 0.848 365 D CB 2.885 43.525 40.800 -0.266 0.000 1.388 365 D HN 0.279 nan 8.370 nan 0.000 0.475 366 L N 1.114 122.247 121.223 -0.150 0.000 2.325 366 L HA 0.379 4.718 4.340 -0.002 0.000 0.281 366 L C -0.858 175.918 176.870 -0.156 0.000 1.004 366 L CA -0.103 54.655 54.840 -0.137 0.000 0.823 366 L CB 1.502 43.548 42.059 -0.021 0.000 1.236 366 L HN 0.174 nan 8.230 nan 0.000 0.415 367 S N 5.353 120.932 115.700 -0.203 0.000 2.473 367 S HA 0.674 5.143 4.470 -0.002 0.000 0.307 367 S C -0.873 173.595 174.600 -0.220 0.000 1.094 367 S CA -0.473 57.605 58.200 -0.204 0.000 1.070 367 S CB 1.335 64.410 63.200 -0.208 0.000 1.019 367 S HN 0.352 nan 8.310 nan 0.000 0.480 368 L N 3.784 124.811 121.223 -0.327 0.000 2.265 368 L HA 0.419 4.758 4.340 -0.002 0.000 0.289 368 L C 0.250 176.699 176.870 -0.701 0.000 1.033 368 L CA -0.390 54.112 54.840 -0.563 0.000 0.814 368 L CB 0.448 41.860 42.059 -1.078 0.000 1.203 368 L HN 0.525 nan 8.230 nan 0.000 0.423 369 N N 2.559 121.092 118.700 -0.279 0.000 2.482 369 N HA 0.121 4.860 4.740 -0.002 0.000 0.242 369 N C 0.220 175.694 175.510 -0.059 0.000 1.100 369 N CA 0.012 52.965 53.050 -0.160 0.000 0.946 369 N CB 0.193 38.688 38.487 0.013 0.000 1.227 369 N HN 0.304 nan 8.380 nan 0.000 0.508 370 F N 2.125 121.998 119.950 -0.129 0.000 2.797 370 F HA 0.106 4.632 4.527 -0.003 0.000 0.302 370 F C 1.906 177.727 175.800 0.035 0.000 1.130 370 F CA -0.110 57.808 58.000 -0.138 0.000 1.387 370 F CB -0.106 38.771 39.000 -0.206 0.000 1.107 370 F HN 0.332 nan 8.300 nan 0.000 0.577 371 V N -1.120 118.896 119.914 0.171 0.000 2.490 371 V HA -0.185 3.933 4.120 -0.002 0.000 0.250 371 V C 1.251 177.437 176.094 0.153 0.000 1.061 371 V CA 1.842 64.212 62.300 0.116 0.000 1.064 371 V CB -0.565 31.278 31.823 0.033 0.000 0.670 371 V HN 0.348 nan 8.190 nan 0.000 0.461 372 T N -2.163 112.523 114.554 0.219 0.000 2.906 372 T HA 0.571 4.920 4.350 -0.002 0.000 0.295 372 T C 0.506 175.409 174.700 0.337 0.000 1.075 372 T CA 0.496 62.719 62.100 0.205 0.000 1.005 372 T CB 1.699 70.635 68.868 0.113 0.000 1.136 372 T HN 0.600 nan 8.240 nan 0.000 0.498 373 G N 1.740 110.678 108.800 0.230 0.000 2.213 373 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.226 373 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.226 373 G C -0.009 175.074 174.900 0.306 0.000 0.992 373 G CA -0.033 45.167 45.100 0.168 0.000 0.632 373 G HN 0.781 nan 8.290 nan 0.000 0.511 374 L N 1.225 122.686 121.223 0.395 0.000 2.380 374 L HA 0.483 4.822 4.340 -0.002 0.000 0.273 374 L C 0.775 177.726 176.870 0.136 0.000 1.138 374 L CA -0.920 54.093 54.840 0.289 0.000 0.832 374 L CB 0.826 42.994 42.059 0.181 0.000 1.124 374 L HN 0.076 nan 8.230 nan 0.000 0.454 375 L N 6.712 127.990 121.223 0.092 0.000 2.410 375 L HA 0.217 4.556 4.340 -0.002 0.000 0.273 375 L C -1.761 175.121 176.870 0.020 0.000 1.144 375 L CA -1.063 53.802 54.840 0.041 0.000 0.863 375 L CB 0.144 42.215 42.059 0.021 0.000 1.140 375 L HN 0.365 nan 8.230 nan 0.000 0.463 376 P HA 0.091 nan 4.420 nan 0.000 0.269 376 P C -2.186 175.111 177.300 -0.004 0.000 1.209 376 P CA -0.941 62.164 63.100 0.008 0.000 0.776 376 P CB 0.049 31.755 31.700 0.010 0.000 0.876 377 P HA 0.148 nan 4.420 nan 0.000 0.257 377 P C 0.563 177.850 177.300 -0.022 0.000 1.281 377 P CA 0.030 63.122 63.100 -0.014 0.000 0.826 377 P CB 0.526 32.216 31.700 -0.018 0.000 1.237 378 L N 0.891 122.096 121.223 -0.029 0.000 2.525 378 L HA 0.090 4.429 4.340 -0.002 0.000 0.278 378 L C 0.532 177.390 176.870 -0.021 0.000 1.218 378 L CA 0.483 55.296 54.840 -0.045 0.000 0.878 378 L CB 0.226 42.247 42.059 -0.063 0.000 1.127 378 L HN -0.032 nan 8.230 nan 0.000 0.492 379 L N 2.331 123.537 121.223 -0.029 0.000 2.323 379 L HA 0.329 4.668 4.340 -0.002 0.000 0.265 379 L C 1.416 178.292 176.870 0.009 0.000 1.012 379 L CA -0.688 54.155 54.840 0.004 0.000 0.820 379 L CB 1.803 43.865 42.059 0.005 0.000 1.334 379 L HN 0.569 nan 8.230 nan 0.000 0.427 380 T N 0.792 115.386 114.554 0.068 0.000 2.653 380 T HA -0.209 4.139 4.350 -0.002 0.000 0.268 380 T C 1.662 176.475 174.700 0.188 0.000 1.035 380 T CA 2.057 64.241 62.100 0.141 0.000 1.154 380 T CB -0.329 68.642 68.868 0.172 0.000 0.862 380 T HN 0.944 nan 8.240 nan 0.000 0.441 381 G N 1.221 110.101 108.800 0.133 0.000 2.498 381 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.219 381 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.219 381 G C 1.194 176.046 174.900 -0.080 0.000 1.119 381 G CA 0.687 45.833 45.100 0.076 0.000 0.766 381 G HN 0.430 nan 8.290 nan 0.000 0.552 382 D N 0.208 120.555 120.400 -0.089 0.000 2.348 382 D HA -0.072 4.566 4.640 -0.002 0.000 0.216 382 D C 2.560 178.711 176.300 -0.249 0.000 0.970 382 D CA 1.487 55.391 54.000 -0.159 0.000 0.889 382 D CB 0.009 40.722 40.800 -0.144 0.000 0.912 382 D HN 0.517 nan 8.370 nan 0.000 0.524 383 T N -2.290 112.115 114.554 -0.248 0.000 3.086 383 T HA 0.053 4.401 4.350 -0.002 0.000 0.250 383 T C 0.672 175.075 174.700 -0.496 0.000 1.074 383 T CA -0.416 61.505 62.100 -0.298 0.000 0.988 383 T CB 0.392 69.028 68.868 -0.386 0.000 0.988 383 T HN -0.009 nan 8.240 nan 0.000 0.530 384 E N 2.781 122.450 120.200 -0.885 0.000 2.344 384 E HA 0.215 4.564 4.350 -0.002 0.000 0.270 384 E C -2.538 173.515 176.600 -0.912 0.000 1.021 384 E CA -2.283 53.140 56.400 -1.629 0.000 0.887 384 E CB 0.659 29.502 29.700 -1.430 0.000 0.997 384 E HN 0.189 nan 8.360 nan 0.000 0.429 385 P HA 0.020 nan 4.420 nan 0.000 0.272 385 P C -0.376 176.307 177.300 -1.028 0.000 1.230 385 P CA 0.058 62.589 63.100 -0.949 0.000 0.788 385 P CB 0.880 31.520 31.700 -1.767 0.000 0.949 386 A N 1.832 124.122 122.820 -0.884 0.000 2.070 386 A HA -0.138 4.181 4.320 -0.002 0.000 0.220 386 A C 1.280 178.399 177.584 -0.775 0.000 1.159 386 A CA 1.325 52.913 52.037 -0.750 0.000 0.656 386 A CB -1.446 17.334 19.000 -0.365 0.000 0.800 386 A HN 0.661 nan 8.150 nan 0.000 0.453 387 F N -2.407 117.284 119.950 -0.432 0.000 2.692 387 F HA 0.294 4.819 4.527 -0.002 0.000 0.303 387 F C 0.953 176.633 175.800 -0.201 0.000 1.114 387 F CA -0.551 57.292 58.000 -0.263 0.000 1.361 387 F CB -0.985 37.934 39.000 -0.134 0.000 1.063 387 F HN 0.280 nan 8.300 nan 0.000 0.550 388 H N 1.213 120.153 119.070 -0.215 0.000 1.452 388 H HA -0.299 4.256 4.556 -0.002 0.000 0.090 388 H C 0.865 176.240 175.328 0.080 0.000 0.836 388 H CA 1.640 57.612 56.048 -0.127 0.000 1.901 388 H CB -1.536 28.189 29.762 -0.062 0.000 2.257 388 H HN 0.484 nan 8.280 nan 0.000 0.961 389 N N 3.124 122.010 118.700 0.310 0.000 2.279 389 N HA 0.045 4.784 4.740 -0.002 0.000 0.226 389 N C -0.381 175.271 175.510 0.237 0.000 1.126 389 N CA 0.028 53.255 53.050 0.296 0.000 0.846 389 N CB 0.138 38.776 38.487 0.253 0.000 1.050 389 N HN 0.281 nan 8.380 nan 0.000 0.502 390 D N 0.597 121.157 120.400 0.267 0.000 2.400 390 D HA 0.037 4.675 4.640 -0.002 0.000 0.238 390 D C -0.409 175.962 176.300 0.120 0.000 1.157 390 D CA -0.054 54.047 54.000 0.170 0.000 0.889 390 D CB 1.550 42.436 40.800 0.144 0.000 1.199 390 D HN -0.126 nan 8.370 nan 0.000 0.436 391 V N 3.782 123.729 119.914 0.054 0.000 2.406 391 V HA 0.354 4.472 4.120 -0.002 0.000 0.272 391 V C 0.586 176.658 176.094 -0.036 0.000 1.043 391 V CA -0.376 61.948 62.300 0.039 0.000 0.915 391 V CB 0.903 32.757 31.823 0.051 0.000 0.988 391 V HN 0.431 nan 8.190 nan 0.000 0.466 392 V N 2.488 122.365 119.914 -0.061 0.000 3.156 392 V HA 0.743 4.862 4.120 -0.002 0.000 0.310 392 V C -0.144 175.908 176.094 -0.070 0.000 1.234 392 V CA -0.672 61.529 62.300 -0.166 0.000 1.065 392 V CB 2.337 33.869 31.823 -0.485 0.000 1.088 392 V HN 0.611 nan 8.190 nan 0.000 0.451 393 T N 1.146 115.588 114.554 -0.188 0.000 3.630 393 T HA 0.345 4.694 4.350 -0.002 0.000 0.238 393 T C -0.992 173.590 174.700 -0.196 0.000 1.195 393 T CA 0.151 61.978 62.100 -0.455 0.000 1.433 393 T CB -0.709 67.733 68.868 -0.710 0.000 0.940 393 T HN 0.693 nan 8.240 nan 0.000 0.641 394 Y N 1.222 121.499 120.300 -0.039 0.000 2.320 394 Y HA 0.487 5.036 4.550 -0.002 0.000 0.334 394 Y C 1.064 177.072 175.900 0.180 0.000 1.055 394 Y CA 0.295 58.414 58.100 0.032 0.000 1.143 394 Y CB 0.873 39.346 38.460 0.021 0.000 1.193 394 Y HN 0.592 nan 8.280 nan 0.000 0.477 395 G N 3.742 112.266 108.800 -0.461 0.000 2.198 395 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.257 395 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.257 395 G C 0.040 174.994 174.900 0.090 0.000 1.042 395 G CA 0.004 45.020 45.100 -0.140 0.000 0.791 395 G HN 1.173 nan 8.290 nan 0.000 0.502 396 A N -0.229 122.630 122.820 0.065 0.000 2.520 396 A HA 0.599 4.917 4.320 -0.002 0.000 0.245 396 A C 0.636 178.306 177.584 0.144 0.000 1.072 396 A CA 1.210 53.365 52.037 0.197 0.000 0.761 396 A CB 0.230 19.284 19.000 0.089 0.000 1.004 396 A HN 1.494 nan 8.150 nan 0.000 0.499 397 Q N 0.730 120.647 119.800 0.195 0.000 2.626 397 Q HA 0.660 4.999 4.340 -0.002 0.000 0.300 397 Q C -1.088 174.996 176.000 0.140 0.000 0.988 397 Q CA -0.985 54.902 55.803 0.139 0.000 0.761 397 Q CB 1.038 29.855 28.738 0.131 0.000 1.494 397 Q HN 0.419 nan 8.270 nan 0.000 0.439 398 T N 1.250 115.864 114.554 0.100 0.000 2.845 398 T HA 0.530 4.878 4.350 -0.002 0.000 0.288 398 T C -0.271 174.475 174.700 0.077 0.000 0.980 398 T CA -0.585 61.563 62.100 0.081 0.000 1.071 398 T CB 1.050 69.950 68.868 0.053 0.000 0.941 398 T HN 0.539 nan 8.240 nan 0.000 0.487 399 V N -0.225 119.725 119.914 0.062 0.000 2.638 399 V HA 0.932 5.051 4.120 -0.002 0.000 0.306 399 V C -0.319 175.769 176.094 -0.010 0.000 1.052 399 V CA -1.499 60.829 62.300 0.047 0.000 0.885 399 V CB 1.330 33.207 31.823 0.089 0.000 0.999 399 V HN 1.035 nan 8.190 nan 0.000 0.424 400 A N 6.086 128.904 122.820 -0.005 0.000 2.252 400 A HA 0.865 5.184 4.320 -0.002 0.000 0.309 400 A C -0.388 177.187 177.584 -0.015 0.000 1.285 400 A CA -0.508 51.534 52.037 0.007 0.000 0.900 400 A CB 0.084 19.107 19.000 0.038 0.000 1.157 400 A HN 0.911 nan 8.150 nan 0.000 0.536 401 I N 2.542 123.018 120.570 -0.158 0.000 2.378 401 I HA 0.407 4.576 4.170 -0.002 0.000 0.291 401 I C 0.889 176.730 176.117 -0.460 0.000 0.992 401 I CA -0.560 60.504 61.300 -0.393 0.000 1.154 401 I CB 2.126 39.659 38.000 -0.778 0.000 1.315 401 I HN 0.690 nan 8.210 nan 0.000 0.448 402 G N 7.495 115.931 108.800 -0.606 0.000 2.351 402 G HA2 0.544 4.503 3.960 -0.002 0.000 0.287 402 G HA3 0.544 4.503 3.960 -0.002 0.000 0.287 402 G C -0.499 174.005 174.900 -0.661 0.000 1.159 402 G CA -0.378 44.073 45.100 -1.082 0.000 0.929 402 G HN 0.446 nan 8.290 nan 0.000 0.435 403 L N 2.839 123.705 121.223 -0.596 0.000 2.296 403 L HA 0.658 4.996 4.340 -0.002 0.000 0.286 403 L C 0.396 177.102 176.870 -0.274 0.000 1.023 403 L CA -0.579 53.978 54.840 -0.473 0.000 0.812 403 L CB 1.689 43.367 42.059 -0.634 0.000 1.223 403 L HN 0.680 nan 8.230 nan 0.000 0.421 404 S N 0.466 116.084 115.700 -0.136 0.000 2.638 404 S HA 0.550 5.018 4.470 -0.002 0.000 0.274 404 S C -0.489 174.109 174.600 -0.002 0.000 1.157 404 S CA -0.761 57.394 58.200 -0.074 0.000 0.826 404 S CB 2.009 65.145 63.200 -0.106 0.000 1.139 404 S HN 0.372 nan 8.310 nan 0.000 0.474 405 S N 0.480 116.173 115.700 -0.011 0.000 2.384 405 S HA 0.638 5.107 4.470 -0.002 0.000 0.227 405 S C 1.066 175.654 174.600 -0.020 0.000 1.257 405 S CA -0.222 57.973 58.200 -0.009 0.000 1.249 405 S CB -0.017 63.182 63.200 -0.002 0.000 1.018 405 S HN 1.868 nan 8.310 nan 0.000 0.478 406 G N 0.979 109.760 108.800 -0.033 0.000 2.308 406 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.221 406 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.221 406 G C 0.546 175.427 174.900 -0.031 0.000 1.032 406 G CA -0.153 44.928 45.100 -0.032 0.000 0.623 406 G HN 0.882 nan 8.290 nan 0.000 0.506 407 G N -0.284 108.499 108.800 -0.030 0.000 2.666 407 G HA2 0.483 4.441 3.960 -0.002 0.000 0.207 407 G HA3 0.483 4.441 3.960 -0.002 0.000 0.207 407 G C 0.198 175.077 174.900 -0.034 0.000 1.481 407 G CA 0.706 45.790 45.100 -0.026 0.000 1.071 407 G HN 0.681 nan 8.290 nan 0.000 0.572 408 T N 2.804 117.342 114.554 -0.026 0.000 2.784 408 T HA 0.364 4.713 4.350 -0.002 0.000 0.291 408 T C -2.066 172.600 174.700 -0.056 0.000 0.942 408 T CA -0.321 61.766 62.100 -0.022 0.000 1.161 408 T CB 0.934 69.800 68.868 -0.003 0.000 0.885 408 T HN 0.162 nan 8.240 nan 0.000 0.534 409 P HA 0.154 nan 4.420 nan 0.000 0.269 409 P C -0.509 176.646 177.300 -0.240 0.000 1.209 409 P CA -0.416 62.533 63.100 -0.251 0.000 0.776 409 P CB 0.470 31.905 31.700 -0.442 0.000 0.876 410 Q N 2.196 121.824 119.800 -0.286 0.000 2.314 410 Q HA 0.263 4.601 4.340 -0.002 0.000 0.259 410 Q C -1.226 174.560 176.000 -0.358 0.000 0.951 410 Q CA -0.637 55.045 55.803 -0.201 0.000 0.909 410 Q CB 0.383 29.050 28.738 -0.117 0.000 1.236 410 Q HN 0.370 nan 8.270 nan 0.000 0.444 411 Y N 3.764 124.000 120.300 -0.106 0.000 2.393 411 Y HA 0.188 4.737 4.550 -0.002 0.000 0.338 411 Y C 0.126 175.954 175.900 -0.120 0.000 1.029 411 Y CA -0.399 57.626 58.100 -0.125 0.000 1.239 411 Y CB 0.707 39.106 38.460 -0.102 0.000 1.170 411 Y HN 0.435 nan 8.280 nan 0.000 0.515 412 M N 2.059 121.606 119.600 -0.089 0.000 2.300 412 M HA 0.285 4.763 4.480 -0.002 0.000 0.348 412 M C -0.227 176.039 176.300 -0.057 0.000 1.151 412 M CA -0.688 54.562 55.300 -0.084 0.000 1.046 412 M CB 1.408 33.917 32.600 -0.150 0.000 1.647 412 M HN 0.395 nan 8.290 nan 0.000 0.451 413 S N 3.647 119.332 115.700 -0.025 0.000 2.485 413 S HA 0.302 4.771 4.470 -0.002 0.000 0.312 413 S C 0.260 174.853 174.600 -0.012 0.000 1.102 413 S CA -0.575 57.618 58.200 -0.011 0.000 1.066 413 S CB 0.213 63.417 63.200 0.007 0.000 1.102 413 S HN 0.417 nan 8.310 nan 0.000 0.519 414 K N 2.373 122.754 120.400 -0.031 0.000 2.177 414 K HA 0.332 4.650 4.320 -0.002 0.000 0.238 414 K C -0.096 176.528 176.600 0.039 0.000 1.015 414 K CA -0.735 55.543 56.287 -0.015 0.000 0.922 414 K CB 0.985 33.441 32.500 -0.074 0.000 1.127 414 K HN 0.449 nan 8.250 nan 0.000 0.469 415 N N 1.447 120.189 118.700 0.070 0.000 2.443 415 N HA 0.292 5.030 4.740 -0.002 0.000 0.269 415 N C -1.662 173.917 175.510 0.115 0.000 0.985 415 N CA -0.345 52.803 53.050 0.162 0.000 0.921 415 N CB 0.865 39.513 38.487 0.268 0.000 1.195 415 N HN 0.334 nan 8.380 nan 0.000 0.492 416 L N 4.604 125.928 121.223 0.168 0.000 2.346 416 L HA 0.748 5.086 4.340 -0.002 0.000 0.274 416 L C -1.561 175.481 176.870 0.287 0.000 1.007 416 L CA -0.617 54.282 54.840 0.099 0.000 0.818 416 L CB 0.833 42.985 42.059 0.156 0.000 1.284 416 L HN 0.715 nan 8.230 nan 0.000 0.424 417 W N 2.949 124.329 121.300 0.133 0.000 3.137 417 W HA 0.638 5.296 4.660 -0.003 0.000 0.324 417 W C -2.049 174.560 176.519 0.149 0.000 1.253 417 W CA -1.179 56.244 57.345 0.130 0.000 1.183 417 W CB 0.395 29.906 29.460 0.084 0.000 1.424 417 W HN 0.188 nan 8.180 nan 0.000 0.566 418 V N 2.338 122.538 119.914 0.478 0.000 2.470 418 V HA 0.043 4.162 4.120 -0.002 0.000 0.276 418 V C 0.625 176.973 176.094 0.423 0.000 1.040 418 V CA 0.645 63.161 62.300 0.361 0.000 1.008 418 V CB 0.945 32.990 31.823 0.369 0.000 0.990 418 V HN 0.902 nan 8.190 nan 0.000 0.477 419 E N 3.666 124.037 120.200 0.286 0.000 2.228 419 E HA 0.181 4.529 4.350 -0.002 0.000 0.197 419 E C 0.592 177.302 176.600 0.183 0.000 0.909 419 E CA 0.069 56.645 56.400 0.294 0.000 0.911 419 E CB 0.656 30.495 29.700 0.231 0.000 0.887 419 E HN 0.742 nan 8.360 nan 0.000 0.481 420 Q N -0.452 119.443 119.800 0.159 0.000 2.403 420 Q HA 0.216 4.555 4.340 -0.002 0.000 0.267 420 Q C -2.259 173.858 176.000 0.196 0.000 0.991 420 Q CA -0.663 55.250 55.803 0.182 0.000 0.906 420 Q CB 1.255 30.066 28.738 0.122 0.000 1.422 420 Q HN 0.222 nan 8.270 nan 0.000 0.400 421 W N 3.482 124.796 121.300 0.023 0.000 2.478 421 W HA 0.548 5.206 4.660 -0.003 0.000 0.318 421 W C -1.033 175.488 176.519 0.003 0.000 1.062 421 W CA -0.220 57.112 57.345 -0.021 0.000 1.210 421 W CB 1.612 31.026 29.460 -0.078 0.000 1.325 421 W HN 0.608 nan 8.180 nan 0.000 0.496 422 Q N 4.892 124.520 119.800 -0.287 0.000 2.275 422 Q HA 0.206 4.544 4.340 -0.002 0.000 0.258 422 Q C -0.649 174.980 176.000 -0.618 0.000 0.960 422 Q CA -0.255 55.386 55.803 -0.270 0.000 0.801 422 Q CB 1.139 29.812 28.738 -0.108 0.000 1.302 422 Q HN 0.568 nan 8.270 nan 0.000 0.433 423 D N 3.899 123.934 120.400 -0.608 0.000 2.686 423 D HA -0.222 4.417 4.640 -0.002 0.000 0.235 423 D C 0.599 176.498 176.300 -0.669 0.000 1.160 423 D CA 1.960 55.667 54.000 -0.489 0.000 0.645 423 D CB -1.106 39.554 40.800 -0.233 0.000 1.039 423 D HN 1.174 nan 8.370 nan 0.000 0.423 424 G N -2.221 105.744 108.800 -1.392 0.000 2.179 424 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.260 424 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.260 424 G C 0.305 174.836 174.900 -0.615 0.000 0.977 424 G CA 0.242 44.883 45.100 -0.764 0.000 0.641 424 G HN 0.600 nan 8.290 nan 0.000 0.533 425 V N 1.214 120.648 119.914 -0.800 0.000 2.384 425 V HA 0.670 4.789 4.120 -0.002 0.000 0.287 425 V C 0.145 175.948 176.094 -0.486 0.000 1.020 425 V CA -0.814 61.181 62.300 -0.508 0.000 0.850 425 V CB 1.651 33.266 31.823 -0.347 0.000 0.987 425 V HN 0.407 nan 8.190 nan 0.000 0.436 426 L N 6.217 127.259 121.223 -0.302 0.000 2.257 426 L HA 0.534 4.873 4.340 -0.002 0.000 0.290 426 L C 0.125 176.931 176.870 -0.106 0.000 1.044 426 L CA 0.094 54.898 54.840 -0.059 0.000 0.810 426 L CB 0.805 42.957 42.059 0.155 0.000 1.193 426 L HN 0.648 nan 8.230 nan 0.000 0.425 427 R N 5.598 126.067 120.500 -0.052 0.000 2.255 427 R HA 0.590 4.929 4.340 -0.002 0.000 0.326 427 R C -1.421 174.863 176.300 -0.026 0.000 0.986 427 R CA -0.550 55.509 56.100 -0.068 0.000 0.847 427 R CB 0.576 30.835 30.300 -0.069 0.000 1.111 427 R HN 0.720 nan 8.270 nan 0.000 0.452 428 L N 3.719 124.910 121.223 -0.052 0.000 2.325 428 L HA 0.558 4.896 4.340 -0.002 0.000 0.278 428 L C 0.081 176.842 176.870 -0.183 0.000 1.023 428 L CA -1.153 53.653 54.840 -0.057 0.000 0.811 428 L CB 1.518 43.592 42.059 0.024 0.000 1.249 428 L HN 0.439 nan 8.230 nan 0.000 0.431 429 R N 1.649 121.889 120.500 -0.433 0.000 2.349 429 R HA 0.591 4.930 4.340 -0.002 0.000 0.299 429 R C -1.357 174.596 176.300 -0.578 0.000 1.027 429 R CA -0.312 55.398 56.100 -0.650 0.000 0.958 429 R CB 1.278 30.846 30.300 -1.220 0.000 1.047 429 R HN 0.424 nan 8.270 nan 0.000 0.468 430 V N 5.615 125.358 119.914 -0.286 0.000 2.419 430 V HA 0.406 4.525 4.120 -0.002 0.000 0.287 430 V C -0.632 175.425 176.094 -0.063 0.000 1.017 430 V CA -0.586 61.661 62.300 -0.088 0.000 0.844 430 V CB 0.897 32.862 31.823 0.238 0.000 1.011 430 V HN 0.971 nan 8.190 nan 0.000 0.429 431 E N 3.423 123.563 120.200 -0.099 0.000 2.454 431 E HA 0.825 5.173 4.350 -0.002 0.000 0.279 431 E C -0.041 176.585 176.600 0.043 0.000 1.029 431 E CA -0.492 55.902 56.400 -0.009 0.000 0.831 431 E CB 2.304 32.001 29.700 -0.005 0.000 1.405 431 E HN 1.247 nan 8.360 nan 0.000 0.463 432 G N -1.081 107.756 108.800 0.061 0.000 2.795 432 G HA2 0.241 4.199 3.960 -0.002 0.000 0.664 432 G HA3 0.241 4.199 3.960 -0.002 0.000 0.664 432 G C 0.749 175.669 174.900 0.034 0.000 1.381 432 G CA 0.436 45.576 45.100 0.066 0.000 0.853 432 G HN 1.894 nan 8.290 nan 0.000 0.545 433 G N -1.161 107.657 108.800 0.031 0.000 2.179 433 G HA2 0.434 4.393 3.960 -0.002 0.000 0.260 433 G HA3 0.434 4.393 3.960 -0.002 0.000 0.260 433 G C 1.808 176.708 174.900 -0.001 0.000 0.977 433 G CA 0.755 45.861 45.100 0.010 0.000 0.641 433 G HN 3.292 nan 8.290 nan 0.000 0.533 434 G N -1.415 107.390 108.800 0.009 0.000 2.749 434 G HA2 0.269 4.228 3.960 -0.002 0.000 0.242 434 G HA3 0.269 4.228 3.960 -0.002 0.000 0.242 434 G C 0.051 174.946 174.900 -0.010 0.000 1.364 434 G CA 0.904 46.008 45.100 0.007 0.000 0.888 434 G HN 2.033 nan 8.290 nan 0.000 0.566 435 S N -1.761 113.937 115.700 -0.002 0.000 2.688 435 S HA 0.812 5.281 4.470 -0.002 0.000 0.275 435 S C -0.498 174.105 174.600 0.005 0.000 1.175 435 S CA 0.042 58.236 58.200 -0.009 0.000 0.818 435 S CB 1.227 64.453 63.200 0.044 0.000 1.157 435 S HN 1.780 nan 8.310 nan 0.000 0.482 436 I N -1.110 119.473 120.570 0.022 0.000 3.095 436 I HA 0.584 4.752 4.170 -0.002 0.000 0.310 436 I C -0.457 175.752 176.117 0.152 0.000 1.196 436 I CA -0.872 60.456 61.300 0.047 0.000 0.985 436 I CB 1.692 39.690 38.000 -0.003 0.000 1.250 436 I HN 0.404 nan 8.210 nan 0.000 0.446 437 T N 3.726 118.341 114.554 0.102 0.000 2.888 437 T HA 0.306 4.655 4.350 -0.002 0.000 0.301 437 T C -0.399 174.384 174.700 0.139 0.000 1.001 437 T CA 0.453 62.608 62.100 0.093 0.000 1.147 437 T CB -0.445 68.443 68.868 0.034 0.000 0.931 437 T HN 0.843 nan 8.240 nan 0.000 0.541 438 H N -0.410 118.648 119.070 -0.020 0.000 2.967 438 H HA 0.418 4.973 4.556 -0.002 0.000 0.318 438 H C -0.154 175.164 175.328 -0.016 0.000 1.375 438 H CA -0.605 55.420 56.048 -0.037 0.000 1.132 438 H CB 0.666 30.385 29.762 -0.072 0.000 1.848 438 H HN 0.501 nan 8.280 nan 0.000 0.524 439 S N 0.505 116.169 115.700 -0.061 0.000 2.687 439 S HA 0.276 4.744 4.470 -0.002 0.000 0.247 439 S C -0.199 174.403 174.600 0.004 0.000 1.050 439 S CA -0.404 57.754 58.200 -0.069 0.000 1.063 439 S CB 0.205 63.393 63.200 -0.020 0.000 1.039 439 S HN 0.601 nan 8.310 nan 0.000 0.580 440 N N 1.508 120.245 118.700 0.061 0.000 2.264 440 N HA 0.459 5.197 4.740 -0.002 0.000 0.288 440 N C -1.798 173.682 175.510 -0.050 0.000 1.094 440 N CA -0.229 52.776 53.050 -0.074 0.000 0.817 440 N CB 2.470 40.877 38.487 -0.132 0.000 1.604 440 N HN 0.374 nan 8.380 nan 0.000 0.473 441 S N 0.673 116.279 115.700 -0.157 0.000 2.532 441 S HA 0.400 4.868 4.470 -0.002 0.000 0.299 441 S C -0.751 173.756 174.600 -0.155 0.000 1.105 441 S CA -0.839 57.248 58.200 -0.189 0.000 1.018 441 S CB 2.588 65.725 63.200 -0.105 0.000 1.021 441 S HN 0.304 nan 8.310 nan 0.000 0.483 442 K N 2.583 122.833 120.400 -0.251 0.000 2.334 442 K HA 0.307 4.625 4.320 -0.002 0.000 0.265 442 K C -1.779 174.703 176.600 -0.198 0.000 1.039 442 K CA -0.511 55.682 56.287 -0.156 0.000 0.920 442 K CB 0.183 32.603 32.500 -0.133 0.000 1.160 442 K HN 0.783 nan 8.250 nan 0.000 0.451 443 W N 5.772 126.824 121.300 -0.414 0.000 2.316 443 W HA 0.311 4.970 4.660 -0.002 0.000 0.321 443 W C -1.660 174.661 176.519 -0.330 0.000 1.203 443 W CA -1.663 55.387 57.345 -0.492 0.000 1.214 443 W CB 0.566 29.332 29.460 -1.157 0.000 1.169 443 W HN 0.445 nan 8.180 nan 0.000 0.561 444 P HA 0.294 nan 4.420 nan 0.000 0.278 444 P C -0.702 176.672 177.300 0.122 0.000 1.266 444 P CA -0.440 62.702 63.100 0.070 0.000 0.807 444 P CB 0.732 32.474 31.700 0.069 0.000 1.094 445 A N 2.120 125.019 122.820 0.131 0.000 2.511 445 A HA 0.365 4.683 4.320 -0.002 0.000 0.242 445 A C 0.320 178.020 177.584 0.193 0.000 1.069 445 A CA 0.378 52.522 52.037 0.179 0.000 0.763 445 A CB -0.808 18.281 19.000 0.149 0.000 1.001 445 A HN 0.507 nan 8.150 nan 0.000 0.498 446 M N 2.173 121.921 119.600 0.246 0.000 2.267 446 M HA 0.269 4.747 4.480 -0.002 0.000 0.289 446 M C -0.759 175.695 176.300 0.257 0.000 1.043 446 M CA -0.121 55.328 55.300 0.249 0.000 0.928 446 M CB 2.562 35.345 32.600 0.304 0.000 1.613 446 M HN 0.601 nan 8.290 nan 0.000 0.450 447 T N 2.730 117.423 114.554 0.231 0.000 2.767 447 T HA 0.492 4.841 4.350 -0.002 0.000 0.288 447 T C -0.347 174.520 174.700 0.278 0.000 0.963 447 T CA -0.457 61.794 62.100 0.251 0.000 1.019 447 T CB 1.046 70.043 68.868 0.215 0.000 0.923 447 T HN 0.375 nan 8.240 nan 0.000 0.468 448 V N 4.003 124.105 119.914 0.312 0.000 2.347 448 V HA 0.506 4.625 4.120 -0.002 0.000 0.280 448 V C -0.051 176.261 176.094 0.362 0.000 1.021 448 V CA -0.487 62.027 62.300 0.356 0.000 0.847 448 V CB 1.429 33.473 31.823 0.368 0.000 0.990 448 V HN 0.960 nan 8.190 nan 0.000 0.444 449 S N 4.612 120.550 115.700 0.397 0.000 2.542 449 S HA 0.939 5.408 4.470 -0.002 0.000 0.293 449 S C -1.228 173.654 174.600 0.469 0.000 1.089 449 S CA -0.666 57.685 58.200 0.250 0.000 0.961 449 S CB 1.888 65.242 63.200 0.256 0.000 1.062 449 S HN 0.780 nan 8.310 nan 0.000 0.483 450 Y N -1.171 119.203 120.300 0.124 0.000 2.662 450 Y HA 0.611 5.159 4.550 -0.003 0.000 0.334 450 Y C -3.454 172.379 175.900 -0.112 0.000 1.185 450 Y CA -2.542 55.547 58.100 -0.017 0.000 1.074 450 Y CB 0.044 38.412 38.460 -0.153 0.000 1.330 450 Y HN 0.358 nan 8.280 nan 0.000 0.458 451 P HA 0.180 nan 4.420 nan 0.000 0.271 451 P C -0.870 176.243 177.300 -0.312 0.000 1.216 451 P CA -0.060 62.865 63.100 -0.293 0.000 0.776 451 P CB 1.190 32.727 31.700 -0.271 0.000 0.881 452 R N 2.192 122.506 120.500 -0.310 0.000 2.474 452 R HA 0.377 4.716 4.340 -0.002 0.000 0.295 452 R C 0.132 176.292 176.300 -0.232 0.000 0.980 452 R CA -0.530 55.388 56.100 -0.302 0.000 0.934 452 R CB 0.772 30.905 30.300 -0.277 0.000 1.101 452 R HN 0.579 nan 8.270 nan 0.000 0.469 453 S N 3.467 118.959 115.700 -0.347 0.000 2.560 453 S HA 0.039 4.508 4.470 -0.002 0.000 0.284 453 S C 0.395 174.925 174.600 -0.116 0.000 1.327 453 S CA -0.469 57.518 58.200 -0.355 0.000 1.055 453 S CB 0.266 63.221 63.200 -0.407 0.000 0.868 453 S HN 0.662 nan 8.310 nan 0.000 0.506 454 F N -1.159 118.738 119.950 -0.087 0.000 2.746 454 F HA 0.402 4.927 4.527 -0.002 0.000 0.320 454 F C 0.445 176.243 175.800 -0.003 0.000 1.097 454 F CA -0.461 57.526 58.000 -0.022 0.000 1.195 454 F CB -1.196 37.818 39.000 0.023 0.000 1.056 454 F HN 0.651 nan 8.300 nan 0.000 0.562 455 T N 0.000 114.326 114.554 -0.380 0.000 3.816 455 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 455 T CA 0.000 61.961 62.100 -0.232 0.000 1.349 455 T CB 0.000 68.811 68.868 -0.096 0.000 0.612 455 T HN 0.000 nan 8.240 nan 0.000 0.658