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 3eoy_1_E DATA FIRST_RESID 295 DATA SEQUENCE NLRYPIADVS GGIGMSPNYR FRQSMWIGIV SYSGSGLNWR VQVNSDIFIV DATA SEQUENCE DDYIHICLPA FDGFSIADGG DLSLNFVTGL LPPLLTGDTE PAFHNDVVTY DATA SEQUENCE GAQTVAIGLS SGGTPQYMSK NLWVEQWQDG VLRLRVEGGG SITHSNSKWP DATA SEQUENCE AMTVSYPRSF 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 295 N HA 0.000 nan 4.740 nan 0.000 0.220 295 N C 0.000 175.515 175.510 0.008 0.000 1.280 295 N CA 0.000 53.054 53.050 0.007 0.000 0.885 295 N CB 0.000 38.490 38.487 0.005 0.000 1.341 296 L N 1.563 122.793 121.223 0.012 0.000 2.287 296 L HA 0.563 4.903 4.340 0.000 0.000 0.287 296 L C -0.160 176.726 176.870 0.026 0.000 1.022 296 L CA -0.700 54.148 54.840 0.012 0.000 0.814 296 L CB 1.448 43.515 42.059 0.012 0.000 1.217 296 L HN -0.149 nan 8.230 nan 0.000 0.420 297 R N 2.764 123.277 120.500 0.020 0.000 2.255 297 R HA 0.223 4.563 4.340 0.000 0.000 0.326 297 R C -0.599 175.732 176.300 0.051 0.000 0.986 297 R CA -0.892 55.236 56.100 0.046 0.000 0.847 297 R CB 1.147 31.469 30.300 0.037 0.000 1.111 297 R HN 0.394 nan 8.270 nan 0.000 0.452 298 Y N 5.628 125.907 120.300 -0.035 0.000 2.890 298 Y HA -0.079 4.471 4.550 0.000 0.000 0.341 298 Y C -0.803 175.031 175.900 -0.110 0.000 1.269 298 Y CA -0.339 57.726 58.100 -0.058 0.000 1.517 298 Y CB 0.608 39.054 38.460 -0.022 0.000 1.314 298 Y HN 0.495 nan 8.280 nan 0.000 0.622 299 P HA -0.013 nan 4.420 nan 0.000 0.242 299 P C -0.347 176.609 177.300 -0.574 0.000 1.197 299 P CA 0.641 62.922 63.100 -1.364 0.000 0.765 299 P CB 0.098 30.753 31.700 -1.742 0.000 0.936 300 I N 1.029 121.412 120.570 -0.312 0.000 2.416 300 I HA 0.391 4.561 4.170 0.000 0.000 0.288 300 I C 0.870 176.955 176.117 -0.052 0.000 1.051 300 I CA -0.737 60.471 61.300 -0.154 0.000 1.375 300 I CB 0.299 38.235 38.000 -0.106 0.000 1.407 300 I HN -0.014 nan 8.210 nan 0.000 0.516 301 A N 5.140 127.948 122.820 -0.021 0.000 2.529 301 A HA 0.491 4.811 4.320 0.000 0.000 0.296 301 A C -1.185 176.412 177.584 0.022 0.000 1.205 301 A CA -0.701 51.353 52.037 0.029 0.000 0.671 301 A CB 0.947 19.996 19.000 0.082 0.000 1.301 301 A HN 0.555 nan 8.150 nan 0.000 0.450 302 D N -0.054 120.365 120.400 0.032 0.000 2.316 302 D HA 0.467 5.107 4.640 0.000 0.000 0.245 302 D C -1.014 175.304 176.300 0.030 0.000 1.171 302 D CA 0.310 54.325 54.000 0.025 0.000 0.856 302 D CB 0.850 41.664 40.800 0.024 0.000 1.090 302 D HN 0.237 nan 8.370 nan 0.000 0.476 303 V N 4.091 124.020 119.914 0.024 0.000 2.326 303 V HA 0.225 4.345 4.120 0.000 0.000 0.281 303 V C -0.112 175.995 176.094 0.021 0.000 1.015 303 V CA -0.599 61.717 62.300 0.028 0.000 0.823 303 V CB 0.929 32.768 31.823 0.028 0.000 1.009 303 V HN 0.928 nan 8.190 nan 0.000 0.436 304 S N 3.230 118.943 115.700 0.022 0.000 3.356 304 S HA -0.145 4.325 4.470 0.000 0.000 0.376 304 S C 1.346 175.954 174.600 0.014 0.000 0.924 304 S CA 0.977 59.187 58.200 0.018 0.000 1.316 304 S CB -1.704 61.507 63.200 0.017 0.000 0.922 304 S HN 2.541 nan 8.310 nan 0.000 0.553 305 G N 1.006 109.814 108.800 0.014 0.000 2.779 305 G HA2 -0.107 3.853 3.960 0.000 0.000 0.230 305 G HA3 -0.107 3.853 3.960 0.000 0.000 0.230 305 G C 0.955 175.861 174.900 0.010 0.000 1.243 305 G CA 0.537 45.644 45.100 0.011 0.000 0.769 305 G HN 2.211 nan 8.290 nan 0.000 0.516 306 G N -0.302 108.504 108.800 0.009 0.000 2.502 306 G HA2 0.588 4.548 3.960 0.000 0.000 0.305 306 G HA3 0.588 4.548 3.960 0.000 0.000 0.305 306 G C 0.101 175.004 174.900 0.007 0.000 1.190 306 G CA -0.597 44.507 45.100 0.007 0.000 0.933 306 G HN 0.706 nan 8.290 nan 0.000 0.503 307 I N 1.790 122.361 120.570 0.002 0.000 2.494 307 I HA 0.300 4.470 4.170 0.000 0.000 0.289 307 I C 1.128 177.243 176.117 -0.004 0.000 1.106 307 I CA 0.401 61.700 61.300 -0.002 0.000 1.369 307 I CB 0.305 38.301 38.000 -0.007 0.000 1.410 307 I HN 0.539 nan 8.210 nan 0.000 0.523 308 G N 6.205 115.004 108.800 -0.002 0.000 3.243 308 G HA2 0.637 4.597 3.960 0.000 0.000 0.248 308 G HA3 0.637 4.597 3.960 0.000 0.000 0.248 308 G C -1.204 173.689 174.900 -0.012 0.000 1.267 308 G CA -0.734 44.366 45.100 -0.001 0.000 0.906 308 G HN 0.439 nan 8.290 nan 0.000 0.592 309 M N 1.270 120.871 119.600 0.002 0.000 2.243 309 M HA 0.515 4.995 4.480 0.000 0.000 0.324 309 M C 0.108 176.434 176.300 0.043 0.000 1.031 309 M CA -0.558 54.737 55.300 -0.007 0.000 0.949 309 M CB 1.807 34.420 32.600 0.023 0.000 1.615 309 M HN 0.511 nan 8.290 nan 0.000 0.430 310 S N 5.436 121.156 115.700 0.033 0.000 2.546 310 S HA 0.148 4.618 4.470 0.000 0.000 0.290 310 S C -1.898 172.814 174.600 0.187 0.000 1.262 310 S CA -0.958 57.321 58.200 0.131 0.000 1.083 310 S CB 0.491 63.831 63.200 0.234 0.000 0.859 310 S HN 0.580 nan 8.310 nan 0.000 0.495 311 P HA -0.062 nan 4.420 nan 0.000 0.219 311 P C 0.536 177.947 177.300 0.186 0.000 1.146 311 P CA 1.184 64.378 63.100 0.157 0.000 0.808 311 P CB -0.023 31.754 31.700 0.127 0.000 0.779 312 N N -2.186 116.645 118.700 0.217 0.000 2.381 312 N HA -0.190 4.550 4.740 0.000 0.000 0.182 312 N C 1.556 177.228 175.510 0.270 0.000 1.025 312 N CA 0.479 53.656 53.050 0.211 0.000 0.888 312 N CB -0.539 38.076 38.487 0.213 0.000 0.965 312 N HN 0.212 nan 8.380 nan 0.000 0.438 313 Y N 1.557 121.970 120.300 0.188 0.000 2.314 313 Y HA 0.103 4.653 4.550 0.000 0.000 0.294 313 Y C 1.905 177.844 175.900 0.065 0.000 1.119 313 Y CA 1.040 59.195 58.100 0.093 0.000 1.179 313 Y CB 0.088 38.437 38.460 -0.186 0.000 1.025 313 Y HN -0.123 nan 8.280 nan 0.000 0.541 314 R N -1.165 119.313 120.500 -0.037 0.000 2.057 314 R HA -0.007 4.333 4.340 0.000 0.000 0.229 314 R C -0.431 175.918 176.300 0.082 0.000 1.136 314 R CA 1.143 57.199 56.100 -0.074 0.000 0.952 314 R CB -0.228 30.109 30.300 0.062 0.000 0.848 314 R HN 0.230 nan 8.270 nan 0.000 0.430 315 F N 0.687 120.624 119.950 -0.023 0.000 2.585 315 F HA 0.414 4.942 4.527 0.000 0.000 0.319 315 F C -1.120 174.716 175.800 0.060 0.000 1.165 315 F CA -1.244 56.767 58.000 0.019 0.000 0.949 315 F CB 1.566 40.579 39.000 0.022 0.000 1.218 315 F HN -0.272 nan 8.300 nan 0.000 0.453 316 R N 5.462 125.641 120.500 -0.535 0.000 2.518 316 R HA 0.325 4.665 4.340 0.000 0.000 0.296 316 R C -1.662 174.290 176.300 -0.580 0.000 1.080 316 R CA -0.493 55.359 56.100 -0.414 0.000 0.922 316 R CB 1.555 31.755 30.300 -0.168 0.000 1.184 316 R HN 0.830 nan 8.270 nan 0.000 0.445 317 Q N 2.613 122.082 119.800 -0.552 0.000 2.282 317 Q HA 0.466 4.807 4.340 0.000 0.000 0.260 317 Q C -1.254 174.620 176.000 -0.209 0.000 0.964 317 Q CA -0.264 55.322 55.803 -0.362 0.000 0.880 317 Q CB 2.091 30.736 28.738 -0.156 0.000 1.286 317 Q HN 0.648 nan 8.270 nan 0.000 0.445 318 S N 2.705 118.261 115.700 -0.241 0.000 3.121 318 S HA 0.751 5.221 4.470 0.000 0.000 0.324 318 S C -1.526 172.991 174.600 -0.138 0.000 1.192 318 S CA -0.658 57.455 58.200 -0.146 0.000 0.937 318 S CB 1.440 64.575 63.200 -0.109 0.000 1.336 318 S HN 0.702 nan 8.310 nan 0.000 0.664 319 M N 0.885 120.466 119.600 -0.032 0.000 2.534 319 M HA 0.390 4.870 4.480 0.000 0.000 0.280 319 M C -2.518 173.897 176.300 0.191 0.000 1.217 319 M CA -0.379 54.944 55.300 0.038 0.000 0.893 319 M CB 2.271 34.880 32.600 0.015 0.000 1.730 319 M HN 0.772 nan 8.290 nan 0.000 0.483 320 W N 4.725 126.037 121.300 0.020 0.000 2.781 320 W HA 0.665 5.325 4.660 0.001 0.000 0.333 320 W C -2.185 174.351 176.519 0.029 0.000 1.047 320 W CA -0.602 56.787 57.345 0.074 0.000 1.236 320 W CB 0.951 30.533 29.460 0.204 0.000 1.394 320 W HN 0.364 nan 8.180 nan 0.000 0.466 321 I N 7.429 127.686 120.570 -0.522 0.000 2.697 321 I HA 0.584 4.754 4.170 0.000 0.000 0.279 321 I C 0.564 176.140 176.117 -0.901 0.000 1.171 321 I CA -0.215 60.718 61.300 -0.612 0.000 1.135 321 I CB 0.497 38.330 38.000 -0.278 0.000 1.445 321 I HN 0.525 nan 8.210 nan 0.000 0.541 322 G N 3.961 111.700 108.800 -1.768 0.000 3.257 322 G HA2 0.743 4.703 3.960 0.000 0.000 0.205 322 G HA3 0.743 4.703 3.960 0.000 0.000 0.205 322 G C -0.868 173.548 174.900 -0.807 0.000 1.234 322 G CA -0.461 43.940 45.100 -1.165 0.000 0.918 322 G HN 0.050 nan 8.290 nan 0.000 0.602 323 I N 1.215 121.618 120.570 -0.278 0.000 2.378 323 I HA 0.390 4.560 4.170 0.000 0.000 0.291 323 I C -0.236 175.871 176.117 -0.017 0.000 0.992 323 I CA -0.910 60.295 61.300 -0.158 0.000 1.154 323 I CB 1.056 39.005 38.000 -0.084 0.000 1.315 323 I HN -0.015 nan 8.210 nan 0.000 0.448 324 V N 5.643 125.483 119.914 -0.124 0.000 2.439 324 V HA 0.476 4.596 4.120 0.000 0.000 0.282 324 V C 0.254 176.230 176.094 -0.197 0.000 1.039 324 V CA -0.270 61.939 62.300 -0.150 0.000 0.913 324 V CB 1.604 33.216 31.823 -0.353 0.000 0.983 324 V HN 0.846 nan 8.190 nan 0.000 0.460 325 S N 4.164 119.732 115.700 -0.220 0.000 2.647 325 S HA 0.549 5.020 4.470 0.000 0.000 0.300 325 S C -1.002 173.361 174.600 -0.397 0.000 1.129 325 S CA -0.502 57.532 58.200 -0.278 0.000 1.029 325 S CB 1.207 64.292 63.200 -0.191 0.000 1.007 325 S HN 0.627 nan 8.310 nan 0.000 0.484 326 Y N 2.150 121.933 120.300 -0.861 0.000 2.326 326 Y HA 0.722 5.272 4.550 0.000 0.000 0.324 326 Y C 0.284 175.859 175.900 -0.540 0.000 1.291 326 Y CA -0.055 57.541 58.100 -0.841 0.000 1.348 326 Y CB 1.223 38.789 38.460 -1.490 0.000 1.294 326 Y HN 0.699 nan 8.280 nan 0.000 0.525 327 S N 1.482 116.388 115.700 -1.323 0.000 2.580 327 S HA 0.648 5.118 4.470 0.000 0.000 0.281 327 S C -1.111 173.035 174.600 -0.757 0.000 1.129 327 S CA 0.031 57.768 58.200 -0.772 0.000 0.862 327 S CB 0.742 63.684 63.200 -0.429 0.000 1.090 327 S HN 1.715 nan 8.310 nan 0.000 0.451 328 G N 1.354 109.929 108.800 -0.374 0.000 2.326 328 G HA2 0.429 4.389 3.960 0.000 0.000 0.299 328 G HA3 0.429 4.389 3.960 0.000 0.000 0.299 328 G C -0.058 174.816 174.900 -0.043 0.000 1.643 328 G CA 0.239 45.219 45.100 -0.200 0.000 0.916 328 G HN 1.799 nan 8.290 nan 0.000 0.700 329 S N -0.651 115.044 115.700 -0.009 0.000 3.641 329 S HA 0.066 4.536 4.470 0.000 0.000 0.346 329 S C 2.526 177.148 174.600 0.037 0.000 1.074 329 S CA 2.380 60.599 58.200 0.032 0.000 1.026 329 S CB -1.268 61.977 63.200 0.075 0.000 0.908 329 S HN 2.954 nan 8.310 nan 0.000 0.479 330 G N -0.564 108.241 108.800 0.008 0.000 2.245 330 G HA2 -0.328 3.632 3.960 0.000 0.000 0.264 330 G HA3 -0.328 3.632 3.960 0.000 0.000 0.264 330 G C 0.055 174.979 174.900 0.040 0.000 0.985 330 G CA 0.401 45.510 45.100 0.015 0.000 0.625 330 G HN 0.737 nan 8.290 nan 0.000 0.536 331 L N 1.435 122.707 121.223 0.080 0.000 2.360 331 L HA 0.418 4.759 4.340 0.000 0.000 0.276 331 L C -0.145 176.794 176.870 0.116 0.000 1.121 331 L CA -0.386 54.562 54.840 0.179 0.000 0.845 331 L CB 0.570 42.837 42.059 0.348 0.000 1.143 331 L HN 0.151 nan 8.230 nan 0.000 0.452 332 N N 4.917 123.720 118.700 0.172 0.000 2.260 332 N HA 0.570 5.310 4.740 0.000 0.000 0.293 332 N C -1.496 174.179 175.510 0.274 0.000 1.058 332 N CA -0.481 52.610 53.050 0.068 0.000 0.824 332 N CB 2.779 41.275 38.487 0.015 0.000 1.551 332 N HN 0.621 nan 8.380 nan 0.000 0.475 333 W N 0.220 121.614 121.300 0.156 0.000 3.173 333 W HA 0.427 5.087 4.660 0.000 0.000 0.313 333 W C -1.444 175.160 176.519 0.142 0.000 1.228 333 W CA -0.840 56.616 57.345 0.185 0.000 1.185 333 W CB 0.865 30.546 29.460 0.367 0.000 1.390 333 W HN 0.476 nan 8.180 nan 0.000 0.568 334 R N 0.713 121.480 120.500 0.445 0.000 2.837 334 R HA 0.899 5.239 4.340 0.000 0.000 0.271 334 R C -1.843 174.628 176.300 0.286 0.000 0.993 334 R CA -1.013 55.223 56.100 0.228 0.000 0.931 334 R CB 2.387 32.732 30.300 0.076 0.000 1.206 334 R HN 0.260 nan 8.270 nan 0.000 0.474 335 V N 1.079 121.056 119.914 0.105 0.000 2.808 335 V HA 0.267 4.387 4.120 0.000 0.000 0.308 335 V C -0.734 175.278 176.094 -0.137 0.000 1.099 335 V CA -0.933 61.378 62.300 0.019 0.000 0.920 335 V CB 1.917 33.743 31.823 0.005 0.000 1.014 335 V HN 0.717 nan 8.190 nan 0.000 0.425 336 Q N 2.271 121.994 119.800 -0.130 0.000 2.261 336 Q HA 0.686 5.026 4.340 0.000 0.000 0.252 336 Q C -1.424 174.427 176.000 -0.248 0.000 0.915 336 Q CA 0.033 55.710 55.803 -0.210 0.000 0.915 336 Q CB 1.924 30.571 28.738 -0.152 0.000 1.204 336 Q HN 0.672 nan 8.270 nan 0.000 0.421 337 V N 3.880 123.569 119.914 -0.374 0.000 3.087 337 V HA 0.449 4.569 4.120 0.000 0.000 0.306 337 V C -1.688 174.191 176.094 -0.357 0.000 1.187 337 V CA -0.772 61.334 62.300 -0.323 0.000 0.999 337 V CB 2.826 34.448 31.823 -0.336 0.000 1.049 337 V HN 0.899 nan 8.190 nan 0.000 0.431 338 N N 2.759 121.349 118.700 -0.182 0.000 2.511 338 N HA 0.662 5.402 4.740 0.000 0.000 0.249 338 N C -1.072 174.429 175.510 -0.015 0.000 0.971 338 N CA -0.256 52.721 53.050 -0.122 0.000 0.938 338 N CB 1.676 40.121 38.487 -0.070 0.000 1.131 338 N HN 0.827 nan 8.380 nan 0.000 0.505 339 S N 0.716 116.445 115.700 0.047 0.000 2.542 339 S HA 0.500 4.970 4.470 0.000 0.000 0.293 339 S C -0.801 173.862 174.600 0.105 0.000 1.089 339 S CA -1.047 57.237 58.200 0.139 0.000 0.961 339 S CB 1.946 65.310 63.200 0.272 0.000 1.062 339 S HN 0.211 nan 8.310 nan 0.000 0.483 340 D N 0.900 121.318 120.400 0.030 0.000 2.344 340 D HA 0.465 5.106 4.640 0.000 0.000 0.244 340 D C -0.431 175.691 176.300 -0.296 0.000 1.134 340 D CA 0.043 53.929 54.000 -0.190 0.000 0.930 340 D CB 0.974 41.610 40.800 -0.274 0.000 1.175 340 D HN 0.545 nan 8.370 nan 0.000 0.437 341 I N 1.626 121.868 120.570 -0.546 0.000 2.512 341 I HA 0.234 4.404 4.170 0.000 0.000 0.287 341 I C -1.119 174.642 176.117 -0.594 0.000 1.069 341 I CA -0.641 60.422 61.300 -0.396 0.000 1.056 341 I CB 1.231 39.140 38.000 -0.152 0.000 1.229 341 I HN 0.081 nan 8.210 nan 0.000 0.429 342 F N 6.540 126.515 119.950 0.043 0.000 2.482 342 F HA 0.586 5.113 4.527 0.000 0.000 0.331 342 F C -0.016 175.781 175.800 -0.005 0.000 1.115 342 F CA -0.708 57.292 58.000 0.001 0.000 0.955 342 F CB 1.611 40.716 39.000 0.175 0.000 1.136 342 F HN 0.127 nan 8.300 nan 0.000 0.452 343 I N 4.153 124.751 120.570 0.046 0.000 2.382 343 I HA 0.424 4.594 4.170 0.000 0.000 0.285 343 I C -1.121 175.009 176.117 0.023 0.000 1.007 343 I CA -0.777 60.510 61.300 -0.022 0.000 1.142 343 I CB 1.465 39.402 38.000 -0.104 0.000 1.289 343 I HN 0.223 nan 8.210 nan 0.000 0.453 344 V N 5.952 125.918 119.914 0.086 0.000 2.350 344 V HA 0.376 4.497 4.120 0.000 0.000 0.285 344 V C 0.111 176.152 176.094 -0.088 0.000 1.014 344 V CA -0.463 61.876 62.300 0.065 0.000 0.831 344 V CB 0.957 32.890 31.823 0.184 0.000 1.000 344 V HN 0.826 nan 8.190 nan 0.000 0.433 345 D N 3.046 123.199 120.400 -0.412 0.000 3.845 345 D HA -0.230 4.410 4.640 0.000 0.000 0.144 345 D C 0.484 176.566 176.300 -0.364 0.000 0.889 345 D CA 1.699 55.225 54.000 -0.791 0.000 1.096 345 D CB -0.313 40.325 40.800 -0.269 0.000 0.515 345 D HN 0.693 nan 8.370 nan 0.000 0.525 346 D N 0.288 120.662 120.400 -0.043 0.000 2.427 346 D HA 0.137 4.777 4.640 0.000 0.000 0.224 346 D C -0.088 176.069 176.300 -0.238 0.000 1.157 346 D CA 0.228 54.171 54.000 -0.094 0.000 0.828 346 D CB 0.050 40.757 40.800 -0.155 0.000 0.974 346 D HN 0.244 nan 8.370 nan 0.000 0.498 347 Y N 0.144 120.308 120.300 -0.228 0.000 2.528 347 Y HA 0.510 5.061 4.550 0.000 0.000 0.335 347 Y C 0.071 175.679 175.900 -0.486 0.000 1.093 347 Y CA -1.130 56.759 58.100 -0.351 0.000 1.134 347 Y CB 2.452 40.722 38.460 -0.316 0.000 1.253 347 Y HN -0.208 nan 8.280 nan 0.000 0.478 348 I N 2.060 122.294 120.570 -0.561 0.000 2.533 348 I HA 0.395 4.566 4.170 0.000 0.000 0.290 348 I C -1.518 174.233 176.117 -0.611 0.000 1.056 348 I CA -0.516 60.448 61.300 -0.559 0.000 1.057 348 I CB 1.064 38.681 38.000 -0.638 0.000 1.240 348 I HN 0.638 nan 8.210 nan 0.000 0.423 349 H N 7.908 126.970 119.070 -0.012 0.000 2.489 349 H HA 0.508 5.064 4.556 0.000 0.000 0.343 349 H C -0.939 174.460 175.328 0.118 0.000 1.086 349 H CA -0.550 55.566 56.048 0.114 0.000 1.198 349 H CB 2.179 32.090 29.762 0.249 0.000 1.490 349 H HN 0.480 nan 8.280 nan 0.000 0.504 350 I N 2.862 123.592 120.570 0.268 0.000 2.382 350 I HA 0.155 4.325 4.170 0.000 0.000 0.285 350 I C -0.068 176.225 176.117 0.293 0.000 1.007 350 I CA -0.561 60.886 61.300 0.245 0.000 1.142 350 I CB 1.015 39.183 38.000 0.281 0.000 1.289 350 I HN 0.417 nan 8.210 nan 0.000 0.453 351 C N 7.377 126.838 119.300 0.268 0.000 2.145 351 C HA 0.367 4.828 4.460 0.000 0.000 0.374 351 C C 0.712 175.854 174.990 0.254 0.000 1.035 351 C CA -0.791 58.394 59.018 0.277 0.000 1.431 351 C CB -1.637 26.292 27.740 0.315 0.000 1.789 351 C HN 0.564 nan 8.230 nan 0.000 0.483 352 L N 6.319 127.708 121.223 0.276 0.000 2.410 352 L HA 0.286 4.626 4.340 0.000 0.000 0.273 352 L C -1.512 175.520 176.870 0.269 0.000 1.152 352 L CA -0.951 54.054 54.840 0.274 0.000 0.855 352 L CB 0.522 42.765 42.059 0.306 0.000 1.129 352 L HN 0.340 nan 8.230 nan 0.000 0.463 353 P HA 0.205 nan 4.420 nan 0.000 0.279 353 P C -0.804 176.697 177.300 0.335 0.000 1.276 353 P CA -0.595 62.643 63.100 0.231 0.000 0.801 353 P CB 0.968 32.767 31.700 0.165 0.000 1.127 354 A N 0.650 123.627 122.820 0.260 0.000 2.386 354 A HA 0.577 4.898 4.320 0.000 0.000 0.248 354 A C -0.156 177.615 177.584 0.311 0.000 1.082 354 A CA 0.148 52.328 52.037 0.238 0.000 0.789 354 A CB -0.747 18.329 19.000 0.128 0.000 1.025 354 A HN 0.575 nan 8.150 nan 0.000 0.490 355 F N -1.173 118.864 119.950 0.144 0.000 2.741 355 F HA 0.628 5.155 4.527 0.000 0.000 0.313 355 F C -1.246 174.615 175.800 0.102 0.000 1.153 355 F CA -1.490 56.551 58.000 0.068 0.000 0.931 355 F CB 0.994 39.993 39.000 -0.001 0.000 1.335 355 F HN 0.413 nan 8.300 nan 0.000 0.460 356 D N 0.328 120.779 120.400 0.086 0.000 2.198 356 D HA 0.628 5.268 4.640 0.000 0.000 0.247 356 D C -0.180 175.992 176.300 -0.213 0.000 1.010 356 D CA -0.176 53.777 54.000 -0.079 0.000 0.880 356 D CB 2.064 42.778 40.800 -0.142 0.000 1.209 356 D HN 1.003 nan 8.370 nan 0.000 0.451 357 G N -0.116 108.424 108.800 -0.434 0.000 2.975 357 G HA2 0.597 4.557 3.960 0.000 0.000 0.291 357 G HA3 0.597 4.557 3.960 0.000 0.000 0.291 357 G C -1.256 172.868 174.900 -1.293 0.000 1.334 357 G CA -0.547 43.854 45.100 -1.165 0.000 0.843 357 G HN 0.286 nan 8.290 nan 0.000 0.548 358 F N -0.073 119.088 119.950 -1.315 0.000 2.590 358 F HA 0.607 5.134 4.527 0.000 0.000 0.379 358 F C 1.279 176.931 175.800 -0.247 0.000 1.154 358 F CA -0.614 56.990 58.000 -0.659 0.000 1.136 358 F CB 0.279 38.914 39.000 -0.607 0.000 1.601 358 F HN 0.287 nan 8.300 nan 0.000 0.504 359 S N 1.310 117.075 115.700 0.108 0.000 2.553 359 S HA 0.274 4.745 4.470 0.000 0.000 0.293 359 S C -0.409 174.465 174.600 0.458 0.000 1.296 359 S CA -0.026 58.173 58.200 -0.003 0.000 1.046 359 S CB -0.490 62.644 63.200 -0.111 0.000 0.810 359 S HN 0.481 nan 8.310 nan 0.000 0.505 360 I N -1.436 119.446 120.570 0.521 0.000 2.722 360 I HA 0.850 5.020 4.170 0.000 0.000 0.295 360 I C -0.248 176.140 176.117 0.452 0.000 1.161 360 I CA -1.358 60.220 61.300 0.464 0.000 1.032 360 I CB 1.749 39.769 38.000 0.033 0.000 1.244 360 I HN 0.606 nan 8.210 nan 0.000 0.421 361 A N 3.610 126.736 122.820 0.511 0.000 2.272 361 A HA 0.268 4.589 4.320 0.000 0.000 0.275 361 A C 0.595 178.330 177.584 0.251 0.000 1.096 361 A CA 0.157 52.385 52.037 0.318 0.000 0.822 361 A CB 0.450 19.598 19.000 0.246 0.000 1.088 361 A HN 0.947 nan 8.150 nan 0.000 0.495 362 D N -0.337 120.162 120.400 0.164 0.000 2.117 362 D HA 0.055 4.696 4.640 0.000 0.000 0.197 362 D C 0.939 177.313 176.300 0.122 0.000 0.987 362 D CA 1.952 56.021 54.000 0.115 0.000 0.829 362 D CB -0.026 40.825 40.800 0.085 0.000 0.961 362 D HN 0.661 nan 8.370 nan 0.000 0.460 363 G N -1.340 107.535 108.800 0.125 0.000 2.487 363 G HA2 0.608 4.568 3.960 0.000 0.000 0.314 363 G HA3 0.608 4.568 3.960 0.000 0.000 0.314 363 G C -0.332 174.631 174.900 0.105 0.000 1.267 363 G CA -0.147 45.014 45.100 0.101 0.000 0.937 363 G HN 0.291 nan 8.290 nan 0.000 0.481 364 G N 0.674 109.539 108.800 0.109 0.000 2.682 364 G HA2 0.634 4.595 3.960 0.000 0.000 0.290 364 G HA3 0.634 4.595 3.960 0.000 0.000 0.290 364 G C -1.843 173.017 174.900 -0.067 0.000 1.425 364 G CA -0.703 44.394 45.100 -0.006 0.000 0.807 364 G HN 0.418 nan 8.290 nan 0.000 0.482 365 D N 0.103 120.346 120.400 -0.262 0.000 2.502 365 D HA 0.422 5.062 4.640 0.000 0.000 0.249 365 D C -1.082 175.108 176.300 -0.183 0.000 1.092 365 D CA -0.299 53.591 54.000 -0.184 0.000 0.839 365 D CB 2.918 43.606 40.800 -0.188 0.000 1.264 365 D HN 0.149 nan 8.370 nan 0.000 0.511 366 L N 1.661 122.854 121.223 -0.049 0.000 2.287 366 L HA 0.320 4.660 4.340 0.000 0.000 0.287 366 L C -0.607 176.202 176.870 -0.101 0.000 1.022 366 L CA -0.139 54.673 54.840 -0.047 0.000 0.814 366 L CB 1.406 43.492 42.059 0.045 0.000 1.217 366 L HN 0.166 nan 8.230 nan 0.000 0.420 367 S N 5.661 121.268 115.700 -0.155 0.000 2.498 367 S HA 0.616 5.087 4.470 0.000 0.000 0.317 367 S C -0.585 173.907 174.600 -0.180 0.000 1.090 367 S CA -0.609 57.496 58.200 -0.158 0.000 1.089 367 S CB 1.061 64.159 63.200 -0.170 0.000 0.997 367 S HN 0.425 nan 8.310 nan 0.000 0.470 368 L N 3.341 124.408 121.223 -0.260 0.000 2.265 368 L HA 0.441 4.782 4.340 0.000 0.000 0.288 368 L C 0.186 176.680 176.870 -0.626 0.000 1.058 368 L CA -0.713 53.843 54.840 -0.474 0.000 0.809 368 L CB 0.330 41.770 42.059 -1.031 0.000 1.179 368 L HN 0.532 nan 8.230 nan 0.000 0.429 369 N N 2.358 120.889 118.700 -0.282 0.000 2.469 369 N HA 0.200 4.940 4.740 0.000 0.000 0.239 369 N C 0.117 175.510 175.510 -0.194 0.000 1.053 369 N CA -0.249 52.679 53.050 -0.203 0.000 0.937 369 N CB 0.370 38.839 38.487 -0.030 0.000 1.163 369 N HN 0.332 nan 8.380 nan 0.000 0.509 370 F N 2.150 122.010 119.950 -0.150 0.000 2.804 370 F HA 0.091 4.618 4.527 0.000 0.000 0.303 370 F C 1.769 177.583 175.800 0.023 0.000 1.154 370 F CA -0.077 57.828 58.000 -0.158 0.000 1.401 370 F CB 0.073 38.947 39.000 -0.210 0.000 1.106 370 F HN 0.366 nan 8.300 nan 0.000 0.568 371 V N -0.750 119.251 119.914 0.145 0.000 2.759 371 V HA -0.132 3.988 4.120 0.000 0.000 0.256 371 V C 0.947 177.129 176.094 0.146 0.000 1.080 371 V CA 1.636 64.001 62.300 0.110 0.000 1.101 371 V CB -1.292 30.550 31.823 0.033 0.000 0.698 371 V HN 0.453 nan 8.190 nan 0.000 0.477 372 T N -3.658 111.025 114.554 0.216 0.000 2.923 372 T HA 0.630 4.980 4.350 0.000 0.000 0.311 372 T C 0.356 175.259 174.700 0.337 0.000 1.183 372 T CA 0.201 62.425 62.100 0.207 0.000 1.020 372 T CB 1.999 70.931 68.868 0.106 0.000 1.165 372 T HN 0.668 nan 8.240 nan 0.000 0.482 373 G N 1.057 110.001 108.800 0.239 0.000 2.231 373 G HA2 -0.130 3.830 3.960 0.000 0.000 0.206 373 G HA3 -0.130 3.830 3.960 0.000 0.000 0.206 373 G C -0.126 174.981 174.900 0.346 0.000 0.996 373 G CA -0.329 44.871 45.100 0.167 0.000 0.645 373 G HN 0.914 nan 8.290 nan 0.000 0.498 374 L N 1.463 122.939 121.223 0.423 0.000 2.397 374 L HA 0.516 4.857 4.340 0.000 0.000 0.271 374 L C 0.355 177.320 176.870 0.158 0.000 1.148 374 L CA -0.836 54.191 54.840 0.313 0.000 0.825 374 L CB 0.765 42.961 42.059 0.229 0.000 1.117 374 L HN 0.004 nan 8.230 nan 0.000 0.456 375 L N 5.114 126.403 121.223 0.110 0.000 2.292 375 L HA 0.417 4.757 4.340 0.000 0.000 0.284 375 L C -1.976 174.915 176.870 0.035 0.000 1.065 375 L CA -1.659 53.215 54.840 0.057 0.000 0.806 375 L CB 0.417 42.498 42.059 0.037 0.000 1.175 375 L HN 0.297 nan 8.230 nan 0.000 0.431 376 P HA 0.028 nan 4.420 nan 0.000 0.266 376 P C -1.910 175.391 177.300 0.003 0.000 1.193 376 P CA -0.467 62.641 63.100 0.014 0.000 0.770 376 P CB -0.016 31.692 31.700 0.014 0.000 0.836 377 P HA 0.133 nan 4.420 nan 0.000 0.244 377 P C -0.319 176.973 177.300 -0.013 0.000 1.632 377 P CA 0.227 63.322 63.100 -0.009 0.000 0.944 377 P CB 0.273 31.962 31.700 -0.017 0.000 1.569 378 L N 0.762 121.981 121.223 -0.008 0.000 2.397 378 L HA 0.261 4.601 4.340 0.000 0.000 0.271 378 L C 0.482 177.355 176.870 0.004 0.000 1.148 378 L CA -0.455 54.375 54.840 -0.016 0.000 0.825 378 L CB 0.692 42.740 42.059 -0.018 0.000 1.117 378 L HN -0.032 nan 8.230 nan 0.000 0.456 379 L N 2.414 123.631 121.223 -0.009 0.000 2.334 379 L HA 0.322 4.663 4.340 0.000 0.000 0.273 379 L C 1.279 178.165 176.870 0.027 0.000 1.013 379 L CA -0.615 54.234 54.840 0.015 0.000 0.816 379 L CB 1.771 43.831 42.059 0.002 0.000 1.278 379 L HN 0.590 nan 8.230 nan 0.000 0.431 380 T N 0.977 115.581 114.554 0.083 0.000 2.803 380 T HA -0.150 4.200 4.350 0.000 0.000 0.269 380 T C 1.741 176.555 174.700 0.189 0.000 1.052 380 T CA 1.665 63.856 62.100 0.152 0.000 1.136 380 T CB -0.146 68.834 68.868 0.187 0.000 0.864 380 T HN 0.943 nan 8.240 nan 0.000 0.467 381 G N 1.276 110.148 108.800 0.120 0.000 2.470 381 G HA2 -0.175 3.785 3.960 0.000 0.000 0.220 381 G HA3 -0.175 3.785 3.960 0.000 0.000 0.220 381 G C 1.239 176.088 174.900 -0.085 0.000 1.121 381 G CA 0.518 45.659 45.100 0.068 0.000 0.766 381 G HN 0.406 nan 8.290 nan 0.000 0.553 382 D N 0.311 120.657 120.400 -0.090 0.000 2.312 382 D HA -0.078 4.562 4.640 0.000 0.000 0.211 382 D C 2.612 178.754 176.300 -0.263 0.000 0.964 382 D CA 1.458 55.363 54.000 -0.159 0.000 0.877 382 D CB -0.020 40.702 40.800 -0.130 0.000 0.924 382 D HN 0.500 nan 8.370 nan 0.000 0.515 383 T N -1.958 112.426 114.554 -0.283 0.000 3.129 383 T HA 0.009 4.360 4.350 0.000 0.000 0.251 383 T C 0.669 174.987 174.700 -0.638 0.000 1.117 383 T CA -0.340 61.520 62.100 -0.400 0.000 1.034 383 T CB 0.187 68.764 68.868 -0.485 0.000 0.968 383 T HN 0.018 nan 8.240 nan 0.000 0.526 384 E N 2.647 122.290 120.200 -0.930 0.000 2.344 384 E HA 0.232 4.582 4.350 0.000 0.000 0.270 384 E C -2.569 173.521 176.600 -0.849 0.000 1.021 384 E CA -2.414 53.045 56.400 -1.568 0.000 0.887 384 E CB 0.697 29.634 29.700 -1.272 0.000 0.997 384 E HN 0.202 nan 8.360 nan 0.000 0.429 385 P HA 0.014 nan 4.420 nan 0.000 0.272 385 P C -0.294 176.519 177.300 -0.812 0.000 1.230 385 P CA 0.082 62.690 63.100 -0.820 0.000 0.788 385 P CB 0.886 31.634 31.700 -1.588 0.000 0.949 386 A N 2.115 124.514 122.820 -0.702 0.000 2.019 386 A HA -0.142 4.178 4.320 0.000 0.000 0.219 386 A C 1.245 178.428 177.584 -0.668 0.000 1.164 386 A CA 1.393 53.130 52.037 -0.500 0.000 0.644 386 A CB -1.455 17.411 19.000 -0.224 0.000 0.805 386 A HN 0.667 nan 8.150 nan 0.000 0.449 387 F N -1.589 118.131 119.950 -0.382 0.000 2.757 387 F HA 0.319 4.846 4.527 0.001 0.000 0.292 387 F C 0.901 176.566 175.800 -0.225 0.000 1.204 387 F CA -0.827 56.987 58.000 -0.310 0.000 1.417 387 F CB -1.253 37.656 39.000 -0.152 0.000 1.001 387 F HN 0.267 nan 8.300 nan 0.000 0.508 388 H N 1.152 120.114 119.070 -0.179 0.000 1.452 388 H HA -0.338 4.218 4.556 0.000 0.000 0.090 388 H C 1.073 176.424 175.328 0.038 0.000 1.026 388 H CA 1.794 57.767 56.048 -0.125 0.000 1.901 388 H CB -1.374 28.374 29.762 -0.024 0.000 2.257 388 H HN 0.561 nan 8.280 nan 0.000 0.961 389 N N 3.181 122.084 118.700 0.337 0.000 2.275 389 N HA 0.015 4.755 4.740 0.000 0.000 0.236 389 N C -0.705 174.973 175.510 0.279 0.000 1.154 389 N CA -0.083 53.169 53.050 0.335 0.000 0.866 389 N CB 0.481 39.151 38.487 0.306 0.000 1.093 389 N HN 0.275 nan 8.380 nan 0.000 0.515 390 D N 0.876 121.458 120.400 0.305 0.000 2.361 390 D HA 0.065 4.705 4.640 0.000 0.000 0.239 390 D C 0.153 176.554 176.300 0.167 0.000 1.200 390 D CA -0.016 54.102 54.000 0.197 0.000 0.915 390 D CB 2.035 42.929 40.800 0.155 0.000 1.170 390 D HN -0.153 nan 8.370 nan 0.000 0.444 391 V N 1.409 121.374 119.914 0.086 0.000 2.465 391 V HA 0.299 4.419 4.120 0.000 0.000 0.279 391 V C 0.762 176.845 176.094 -0.018 0.000 1.045 391 V CA -0.277 62.066 62.300 0.072 0.000 0.938 391 V CB 1.208 33.074 31.823 0.073 0.000 0.986 391 V HN 0.425 nan 8.190 nan 0.000 0.467 392 V N 2.710 122.606 119.914 -0.031 0.000 3.119 392 V HA 0.749 4.869 4.120 0.000 0.000 0.309 392 V C -0.061 176.003 176.094 -0.050 0.000 1.304 392 V CA -0.510 61.701 62.300 -0.148 0.000 1.057 392 V CB 2.300 33.839 31.823 -0.474 0.000 1.150 392 V HN 0.657 nan 8.190 nan 0.000 0.474 393 T N 0.429 114.882 114.554 -0.169 0.000 3.748 393 T HA 0.294 4.644 4.350 0.000 0.000 0.281 393 T C -0.765 173.822 174.700 -0.189 0.000 0.977 393 T CA 0.082 61.899 62.100 -0.471 0.000 1.056 393 T CB -0.698 67.754 68.868 -0.693 0.000 1.138 393 T HN 0.711 nan 8.240 nan 0.000 0.498 394 Y N 1.625 121.892 120.300 -0.056 0.000 2.336 394 Y HA 0.434 4.984 4.550 0.000 0.000 0.331 394 Y C 1.291 177.316 175.900 0.209 0.000 1.211 394 Y CA 0.963 59.093 58.100 0.050 0.000 1.346 394 Y CB 0.514 39.017 38.460 0.072 0.000 1.271 394 Y HN 0.485 nan 8.280 nan 0.000 0.538 395 G N 3.296 111.752 108.800 -0.574 0.000 2.258 395 G HA2 -0.254 3.706 3.960 0.000 0.000 0.274 395 G HA3 -0.254 3.706 3.960 0.000 0.000 0.274 395 G C 0.197 175.159 174.900 0.104 0.000 1.021 395 G CA 0.147 45.137 45.100 -0.182 0.000 0.798 395 G HN 1.257 nan 8.290 nan 0.000 0.507 396 A N -0.225 122.653 122.820 0.098 0.000 2.566 396 A HA 0.503 4.823 4.320 0.000 0.000 0.245 396 A C 0.703 178.388 177.584 0.168 0.000 1.056 396 A CA 1.395 53.569 52.037 0.228 0.000 0.757 396 A CB 0.076 19.114 19.000 0.064 0.000 0.979 396 A HN 1.564 nan 8.150 nan 0.000 0.508 397 Q N 0.999 120.933 119.800 0.223 0.000 2.511 397 Q HA 0.660 5.000 4.340 0.000 0.000 0.289 397 Q C -1.040 175.055 176.000 0.157 0.000 1.021 397 Q CA -0.901 54.997 55.803 0.158 0.000 0.785 397 Q CB 1.245 30.073 28.738 0.151 0.000 1.472 397 Q HN 0.394 nan 8.270 nan 0.000 0.411 398 T N 1.081 115.703 114.554 0.113 0.000 2.837 398 T HA 0.512 4.862 4.350 0.000 0.000 0.285 398 T C -1.168 173.582 174.700 0.082 0.000 0.984 398 T CA -0.526 61.629 62.100 0.092 0.000 1.049 398 T CB 1.273 70.180 68.868 0.064 0.000 0.947 398 T HN 0.414 nan 8.240 nan 0.000 0.472 399 V N 2.648 122.603 119.914 0.069 0.000 2.668 399 V HA 0.752 4.872 4.120 0.000 0.000 0.304 399 V C -0.779 175.317 176.094 0.004 0.000 1.071 399 V CA -0.812 61.522 62.300 0.057 0.000 0.894 399 V CB 1.437 33.322 31.823 0.104 0.000 1.008 399 V HN 1.078 nan 8.190 nan 0.000 0.425 400 A N 7.786 130.607 122.820 0.002 0.000 2.328 400 A HA 0.830 5.151 4.320 0.000 0.000 0.284 400 A C -0.499 177.071 177.584 -0.024 0.000 1.160 400 A CA -0.352 51.686 52.037 0.001 0.000 0.818 400 A CB 0.285 19.303 19.000 0.030 0.000 1.087 400 A HN 0.843 nan 8.150 nan 0.000 0.504 401 I N 2.128 122.615 120.570 -0.140 0.000 2.465 401 I HA 0.426 4.596 4.170 0.000 0.000 0.291 401 I C 0.803 176.664 176.117 -0.427 0.000 1.014 401 I CA -0.604 60.472 61.300 -0.372 0.000 1.093 401 I CB 2.235 39.770 38.000 -0.774 0.000 1.267 401 I HN 0.725 nan 8.210 nan 0.000 0.431 402 G N 7.008 115.430 108.800 -0.631 0.000 2.339 402 G HA2 0.601 4.561 3.960 0.000 0.000 0.287 402 G HA3 0.601 4.561 3.960 0.000 0.000 0.287 402 G C -0.688 173.816 174.900 -0.660 0.000 1.163 402 G CA -0.380 44.042 45.100 -1.131 0.000 0.872 402 G HN 0.433 nan 8.290 nan 0.000 0.464 403 L N 2.547 123.434 121.223 -0.561 0.000 2.333 403 L HA 0.639 4.979 4.340 0.000 0.000 0.280 403 L C 0.302 177.026 176.870 -0.243 0.000 1.004 403 L CA -0.673 53.931 54.840 -0.393 0.000 0.820 403 L CB 1.909 43.652 42.059 -0.526 0.000 1.247 403 L HN 0.699 nan 8.230 nan 0.000 0.416 404 S N 0.477 116.106 115.700 -0.118 0.000 2.651 404 S HA 0.542 5.012 4.470 0.000 0.000 0.279 404 S C -0.290 174.312 174.600 0.005 0.000 1.148 404 S CA -0.688 57.471 58.200 -0.068 0.000 0.837 404 S CB 2.078 65.219 63.200 -0.098 0.000 1.138 404 S HN 0.378 nan 8.310 nan 0.000 0.478 405 S N 0.352 116.051 115.700 -0.001 0.000 2.581 405 S HA 0.614 5.085 4.470 0.000 0.000 0.245 405 S C 1.135 175.734 174.600 -0.002 0.000 1.115 405 S CA -0.134 58.072 58.200 0.009 0.000 1.093 405 S CB -0.060 63.148 63.200 0.012 0.000 0.853 405 S HN 1.703 nan 8.310 nan 0.000 0.479 406 G N 1.333 110.127 108.800 -0.011 0.000 2.611 406 G HA2 -0.234 3.726 3.960 0.000 0.000 0.208 406 G HA3 -0.234 3.726 3.960 0.000 0.000 0.208 406 G C 0.734 175.623 174.900 -0.018 0.000 1.201 406 G CA -0.058 45.035 45.100 -0.012 0.000 0.739 406 G HN 0.758 nan 8.290 nan 0.000 0.528 407 G N 0.015 108.805 108.800 -0.017 0.000 2.913 407 G HA2 0.384 4.344 3.960 0.000 0.000 0.145 407 G HA3 0.384 4.344 3.960 0.000 0.000 0.145 407 G C 0.664 175.549 174.900 -0.026 0.000 1.801 407 G CA 1.448 46.538 45.100 -0.017 0.000 1.033 407 G HN 1.280 nan 8.290 nan 0.000 0.495 408 T N 1.706 116.246 114.554 -0.024 0.000 2.832 408 T HA 0.504 4.854 4.350 0.000 0.000 0.296 408 T C -2.386 172.279 174.700 -0.059 0.000 0.968 408 T CA -1.193 60.892 62.100 -0.026 0.000 1.107 408 T CB 0.890 69.753 68.868 -0.009 0.000 0.916 408 T HN 0.104 nan 8.240 nan 0.000 0.517 409 P HA 0.290 nan 4.420 nan 0.000 0.280 409 P C -1.141 176.017 177.300 -0.237 0.000 1.244 409 P CA -0.367 62.593 63.100 -0.233 0.000 0.784 409 P CB 0.476 31.972 31.700 -0.340 0.000 0.913 410 Q N 2.387 122.005 119.800 -0.304 0.000 2.333 410 Q HA 0.323 4.664 4.340 0.000 0.000 0.268 410 Q C -1.273 174.536 176.000 -0.318 0.000 1.007 410 Q CA -0.713 54.981 55.803 -0.182 0.000 0.810 410 Q CB 0.613 29.283 28.738 -0.114 0.000 1.264 410 Q HN 0.362 nan 8.270 nan 0.000 0.452 411 Y N 3.015 123.250 120.300 -0.107 0.000 2.359 411 Y HA 0.248 4.798 4.550 0.000 0.000 0.334 411 Y C 0.189 176.014 175.900 -0.126 0.000 1.058 411 Y CA -0.301 57.721 58.100 -0.129 0.000 1.244 411 Y CB 0.778 39.174 38.460 -0.107 0.000 1.187 411 Y HN 0.417 nan 8.280 nan 0.000 0.510 412 M N 2.090 121.654 119.600 -0.059 0.000 2.268 412 M HA 0.278 4.758 4.480 0.000 0.000 0.344 412 M C -0.335 175.935 176.300 -0.050 0.000 1.106 412 M CA -0.787 54.467 55.300 -0.076 0.000 1.010 412 M CB 1.600 34.107 32.600 -0.155 0.000 1.649 412 M HN 0.436 nan 8.290 nan 0.000 0.443 413 S N 3.669 119.355 115.700 -0.023 0.000 2.400 413 S HA 0.360 4.830 4.470 0.000 0.000 0.295 413 S C 0.077 174.671 174.600 -0.010 0.000 1.113 413 S CA -0.561 57.634 58.200 -0.008 0.000 1.064 413 S CB 0.344 63.548 63.200 0.007 0.000 0.990 413 S HN 0.399 nan 8.310 nan 0.000 0.502 414 K N 2.515 122.903 120.400 -0.019 0.000 2.221 414 K HA 0.338 4.658 4.320 0.000 0.000 0.243 414 K C -0.249 176.381 176.600 0.051 0.000 0.968 414 K CA -0.763 55.523 56.287 -0.002 0.000 0.846 414 K CB 1.517 33.985 32.500 -0.053 0.000 1.141 414 K HN 0.475 nan 8.250 nan 0.000 0.434 415 N N 2.020 120.773 118.700 0.090 0.000 2.438 415 N HA 0.382 5.122 4.740 0.000 0.000 0.282 415 N C -1.488 174.089 175.510 0.111 0.000 1.037 415 N CA -0.397 52.758 53.050 0.175 0.000 0.942 415 N CB 0.807 39.468 38.487 0.291 0.000 1.136 415 N HN 0.377 nan 8.380 nan 0.000 0.481 416 L N 3.989 125.313 121.223 0.168 0.000 2.409 416 L HA 0.745 5.085 4.340 0.000 0.000 0.262 416 L C -1.931 175.088 176.870 0.247 0.000 0.992 416 L CA -0.580 54.278 54.840 0.030 0.000 0.817 416 L CB 1.255 43.376 42.059 0.103 0.000 1.350 416 L HN 0.822 nan 8.230 nan 0.000 0.411 417 W N 2.560 123.949 121.300 0.148 0.000 3.059 417 W HA 0.615 5.275 4.660 0.001 0.000 0.329 417 W C -2.149 174.473 176.519 0.172 0.000 1.246 417 W CA -1.177 56.258 57.345 0.149 0.000 1.190 417 W CB 0.343 29.866 29.460 0.105 0.000 1.423 417 W HN 0.243 nan 8.180 nan 0.000 0.571 418 V N 2.464 122.701 119.914 0.538 0.000 2.446 418 V HA 0.014 4.135 4.120 0.000 0.000 0.276 418 V C 0.834 177.233 176.094 0.509 0.000 1.030 418 V CA 0.909 63.452 62.300 0.405 0.000 1.033 418 V CB 0.753 32.824 31.823 0.413 0.000 0.993 418 V HN 0.846 nan 8.190 nan 0.000 0.477 419 E N 4.167 124.570 120.200 0.338 0.000 2.132 419 E HA 0.109 4.459 4.350 0.000 0.000 0.193 419 E C 0.693 177.440 176.600 0.245 0.000 0.951 419 E CA 0.294 56.912 56.400 0.363 0.000 0.843 419 E CB 0.463 30.308 29.700 0.241 0.000 0.807 419 E HN 0.754 nan 8.360 nan 0.000 0.467 420 Q N -0.869 119.051 119.800 0.199 0.000 2.545 420 Q HA 0.190 4.530 4.340 0.000 0.000 0.273 420 Q C -2.248 173.875 176.000 0.205 0.000 0.975 420 Q CA -0.720 55.212 55.803 0.215 0.000 0.876 420 Q CB 0.873 29.703 28.738 0.153 0.000 1.472 420 Q HN 0.249 nan 8.270 nan 0.000 0.389 421 W N 4.163 125.480 121.300 0.029 0.000 2.411 421 W HA 0.522 5.182 4.660 0.000 0.000 0.317 421 W C -1.331 175.191 176.519 0.004 0.000 1.030 421 W CA -0.259 57.073 57.345 -0.022 0.000 1.239 421 W CB 1.427 30.822 29.460 -0.109 0.000 1.304 421 W HN 0.635 nan 8.180 nan 0.000 0.437 422 Q N 5.297 124.869 119.800 -0.380 0.000 2.271 422 Q HA 0.182 4.522 4.340 0.000 0.000 0.268 422 Q C -0.716 174.894 176.000 -0.649 0.000 1.021 422 Q CA -0.463 55.129 55.803 -0.353 0.000 0.802 422 Q CB 1.403 30.069 28.738 -0.120 0.000 1.282 422 Q HN 0.564 nan 8.270 nan 0.000 0.431 423 D N 3.383 123.403 120.400 -0.634 0.000 2.697 423 D HA -0.206 4.434 4.640 0.000 0.000 0.238 423 D C 0.638 176.573 176.300 -0.609 0.000 1.152 423 D CA 1.754 55.471 54.000 -0.471 0.000 0.666 423 D CB -1.252 39.408 40.800 -0.233 0.000 1.037 423 D HN 1.119 nan 8.370 nan 0.000 0.423 424 G N -1.881 106.225 108.800 -1.155 0.000 2.168 424 G HA2 -0.308 3.652 3.960 0.000 0.000 0.263 424 G HA3 -0.308 3.652 3.960 0.000 0.000 0.263 424 G C 0.336 174.937 174.900 -0.498 0.000 0.977 424 G CA 0.360 45.108 45.100 -0.586 0.000 0.659 424 G HN 0.678 nan 8.290 nan 0.000 0.533 425 V N 1.336 120.797 119.914 -0.756 0.000 2.326 425 V HA 0.591 4.711 4.120 0.000 0.000 0.281 425 V C 0.201 176.036 176.094 -0.431 0.000 1.015 425 V CA -0.861 61.167 62.300 -0.453 0.000 0.823 425 V CB 1.499 33.129 31.823 -0.322 0.000 1.009 425 V HN 0.418 nan 8.190 nan 0.000 0.436 426 L N 6.193 127.303 121.223 -0.189 0.000 2.313 426 L HA 0.497 4.837 4.340 0.000 0.000 0.282 426 L C 0.165 177.010 176.870 -0.042 0.000 1.092 426 L CA 0.302 55.160 54.840 0.030 0.000 0.831 426 L CB 0.618 42.880 42.059 0.337 0.000 1.159 426 L HN 0.673 nan 8.230 nan 0.000 0.442 427 R N 6.076 126.568 120.500 -0.013 0.000 2.343 427 R HA 0.581 4.921 4.340 0.000 0.000 0.320 427 R C -1.575 174.725 176.300 0.000 0.000 0.956 427 R CA -0.632 55.447 56.100 -0.034 0.000 0.836 427 R CB 0.677 30.948 30.300 -0.049 0.000 1.151 427 R HN 0.761 nan 8.270 nan 0.000 0.450 428 L N 3.828 125.037 121.223 -0.023 0.000 2.309 428 L HA 0.558 4.898 4.340 0.000 0.000 0.282 428 L C 0.107 176.869 176.870 -0.180 0.000 1.036 428 L CA -1.208 53.601 54.840 -0.053 0.000 0.806 428 L CB 1.422 43.495 42.059 0.024 0.000 1.220 428 L HN 0.442 nan 8.230 nan 0.000 0.429 429 R N 1.930 122.152 120.500 -0.464 0.000 2.357 429 R HA 0.552 4.892 4.340 0.000 0.000 0.296 429 R C -1.253 174.673 176.300 -0.623 0.000 1.052 429 R CA -0.281 55.461 56.100 -0.597 0.000 0.988 429 R CB 1.210 30.974 30.300 -0.893 0.000 1.025 429 R HN 0.437 nan 8.270 nan 0.000 0.469 430 V N 5.828 125.580 119.914 -0.270 0.000 2.398 430 V HA 0.364 4.484 4.120 0.000 0.000 0.282 430 V C -0.663 175.417 176.094 -0.024 0.000 1.014 430 V CA -0.558 61.687 62.300 -0.093 0.000 0.838 430 V CB 0.855 32.794 31.823 0.193 0.000 1.018 430 V HN 0.971 nan 8.190 nan 0.000 0.432 431 E N 3.168 123.330 120.200 -0.064 0.000 2.459 431 E HA 0.867 5.217 4.350 0.000 0.000 0.275 431 E C 0.139 176.779 176.600 0.068 0.000 0.987 431 E CA -0.553 55.867 56.400 0.033 0.000 0.828 431 E CB 2.205 31.938 29.700 0.056 0.000 1.428 431 E HN 1.082 nan 8.360 nan 0.000 0.457 432 G N -1.066 107.780 108.800 0.076 0.000 2.782 432 G HA2 0.177 4.137 3.960 0.000 0.000 0.228 432 G HA3 0.177 4.137 3.960 0.000 0.000 0.228 432 G C 0.766 175.689 174.900 0.037 0.000 1.372 432 G CA 0.455 45.598 45.100 0.071 0.000 0.862 432 G HN 1.868 nan 8.290 nan 0.000 0.547 433 G N -1.419 107.401 108.800 0.032 0.000 2.159 433 G HA2 0.453 4.413 3.960 0.000 0.000 0.256 433 G HA3 0.453 4.413 3.960 0.000 0.000 0.256 433 G C 1.799 176.696 174.900 -0.006 0.000 0.977 433 G CA 0.708 45.813 45.100 0.008 0.000 0.652 433 G HN 3.286 nan 8.290 nan 0.000 0.531 434 G N -1.586 107.217 108.800 0.006 0.000 2.877 434 G HA2 0.322 4.282 3.960 0.000 0.000 0.279 434 G HA3 0.322 4.282 3.960 0.000 0.000 0.279 434 G C -0.030 174.859 174.900 -0.020 0.000 1.431 434 G CA 0.891 45.992 45.100 0.000 0.000 0.883 434 G HN 2.077 nan 8.290 nan 0.000 0.547 435 S N -1.575 114.115 115.700 -0.016 0.000 2.656 435 S HA 0.850 5.321 4.470 0.000 0.000 0.273 435 S C -0.412 174.173 174.600 -0.024 0.000 1.168 435 S CA 0.182 58.360 58.200 -0.036 0.000 0.817 435 S CB 1.345 64.548 63.200 0.006 0.000 1.146 435 S HN 2.006 nan 8.310 nan 0.000 0.475 436 I N -0.730 119.821 120.570 -0.032 0.000 3.279 436 I HA 0.667 4.837 4.170 0.000 0.000 0.315 436 I C -0.622 175.559 176.117 0.106 0.000 1.225 436 I CA -1.015 60.290 61.300 0.008 0.000 0.947 436 I CB 1.776 39.757 38.000 -0.032 0.000 1.293 436 I HN 0.591 nan 8.210 nan 0.000 0.468 437 T N 1.349 115.972 114.554 0.116 0.000 2.884 437 T HA 0.604 4.954 4.350 0.000 0.000 0.298 437 T C -0.337 174.501 174.700 0.231 0.000 0.998 437 T CA -0.176 62.027 62.100 0.171 0.000 1.124 437 T CB 0.238 69.151 68.868 0.076 0.000 0.931 437 T HN 0.951 nan 8.240 nan 0.000 0.531 438 H N -0.425 118.643 119.070 -0.004 0.000 2.967 438 H HA 0.489 5.045 4.556 0.000 0.000 0.318 438 H C -0.290 175.044 175.328 0.010 0.000 1.375 438 H CA -0.622 55.416 56.048 -0.017 0.000 1.132 438 H CB 0.705 30.438 29.762 -0.049 0.000 1.848 438 H HN 0.597 nan 8.280 nan 0.000 0.524 439 S N 0.042 115.689 115.700 -0.088 0.000 2.628 439 S HA 0.264 4.734 4.470 0.000 0.000 0.246 439 S C -0.089 174.523 174.600 0.020 0.000 1.062 439 S CA -0.339 57.808 58.200 -0.088 0.000 1.028 439 S CB 0.351 63.541 63.200 -0.016 0.000 0.985 439 S HN 0.553 nan 8.310 nan 0.000 0.551 440 N N 1.931 120.658 118.700 0.045 0.000 2.240 440 N HA 0.587 5.327 4.740 0.000 0.000 0.302 440 N C -1.579 173.932 175.510 0.001 0.000 1.106 440 N CA -0.196 52.838 53.050 -0.025 0.000 0.778 440 N CB 2.249 40.695 38.487 -0.069 0.000 1.431 440 N HN 0.411 nan 8.380 nan 0.000 0.479 441 S N -0.487 115.142 115.700 -0.119 0.000 2.571 441 S HA 0.414 4.884 4.470 0.000 0.000 0.284 441 S C -0.873 173.625 174.600 -0.170 0.000 1.128 441 S CA -0.919 57.188 58.200 -0.156 0.000 0.970 441 S CB 2.223 65.392 63.200 -0.051 0.000 1.039 441 S HN 0.486 nan 8.310 nan 0.000 0.485 442 K N 2.830 123.057 120.400 -0.287 0.000 2.265 442 K HA 0.474 4.794 4.320 0.000 0.000 0.267 442 K C -1.602 174.825 176.600 -0.289 0.000 0.994 442 K CA -0.550 55.624 56.287 -0.188 0.000 0.860 442 K CB 0.655 33.060 32.500 -0.158 0.000 1.099 442 K HN 0.698 nan 8.250 nan 0.000 0.448 443 W N 5.464 126.481 121.300 -0.473 0.000 2.512 443 W HA 0.375 5.036 4.660 0.000 0.000 0.335 443 W C -2.031 174.304 176.519 -0.306 0.000 1.088 443 W CA -2.077 54.961 57.345 -0.511 0.000 1.236 443 W CB 0.756 29.523 29.460 -1.155 0.000 1.307 443 W HN 0.471 nan 8.180 nan 0.000 0.567 444 P HA 0.399 nan 4.420 nan 0.000 0.281 444 P C -0.906 176.508 177.300 0.191 0.000 1.281 444 P CA -0.476 62.693 63.100 0.115 0.000 0.811 444 P CB 0.980 32.737 31.700 0.095 0.000 1.154 445 A N 1.768 124.692 122.820 0.175 0.000 2.409 445 A HA 0.517 4.838 4.320 0.000 0.000 0.262 445 A C 0.260 177.975 177.584 0.219 0.000 1.113 445 A CA -0.046 52.119 52.037 0.213 0.000 0.790 445 A CB -0.664 18.436 19.000 0.167 0.000 1.046 445 A HN 0.480 nan 8.150 nan 0.000 0.496 446 M N 1.692 121.452 119.600 0.267 0.000 2.457 446 M HA 0.387 4.867 4.480 0.000 0.000 0.300 446 M C -0.672 175.786 176.300 0.262 0.000 1.141 446 M CA -0.200 55.255 55.300 0.257 0.000 0.901 446 M CB 2.691 35.472 32.600 0.300 0.000 1.687 446 M HN 0.519 nan 8.290 nan 0.000 0.449 447 T N 2.171 116.873 114.554 0.246 0.000 2.779 447 T HA 0.596 4.946 4.350 0.000 0.000 0.280 447 T C -0.622 174.260 174.700 0.302 0.000 0.987 447 T CA -0.554 61.709 62.100 0.271 0.000 0.966 447 T CB 1.313 70.324 68.868 0.238 0.000 0.933 447 T HN 0.399 nan 8.240 nan 0.000 0.442 448 V N 3.641 123.758 119.914 0.339 0.000 2.459 448 V HA 0.649 4.769 4.120 0.000 0.000 0.295 448 V C -0.069 176.271 176.094 0.411 0.000 1.029 448 V CA -0.539 61.991 62.300 0.383 0.000 0.874 448 V CB 1.771 33.826 31.823 0.387 0.000 0.985 448 V HN 1.010 nan 8.190 nan 0.000 0.438 449 S N 3.678 119.662 115.700 0.474 0.000 2.667 449 S HA 0.992 5.463 4.470 0.000 0.000 0.292 449 S C -1.227 173.713 174.600 0.567 0.000 1.126 449 S CA -0.786 57.631 58.200 0.361 0.000 0.881 449 S CB 2.194 65.678 63.200 0.474 0.000 1.132 449 S HN 0.931 nan 8.310 nan 0.000 0.492 450 Y N -3.328 117.064 120.300 0.154 0.000 2.755 450 Y HA 0.457 5.007 4.550 0.000 0.000 0.368 450 Y C -3.747 171.900 175.900 -0.423 0.000 1.177 450 Y CA -1.966 56.022 58.100 -0.187 0.000 1.290 450 Y CB -0.443 37.863 38.460 -0.257 0.000 1.415 450 Y HN 0.391 nan 8.280 nan 0.000 0.501 451 P HA 0.100 nan 4.420 nan 0.000 0.264 451 P C -0.730 176.298 177.300 -0.454 0.000 1.183 451 P CA 0.187 62.936 63.100 -0.585 0.000 0.763 451 P CB 0.523 31.968 31.700 -0.424 0.000 0.807 452 R N 2.511 122.757 120.500 -0.424 0.000 2.474 452 R HA 0.459 4.799 4.340 0.000 0.000 0.295 452 R C 0.038 176.227 176.300 -0.185 0.000 0.980 452 R CA -0.602 55.292 56.100 -0.343 0.000 0.934 452 R CB 0.804 30.907 30.300 -0.329 0.000 1.101 452 R HN 0.419 nan 8.270 nan 0.000 0.469 453 S N 3.137 118.707 115.700 -0.217 0.000 2.572 453 S HA 0.316 4.786 4.470 0.000 0.000 0.279 453 S C -0.526 174.131 174.600 0.094 0.000 1.341 453 S CA -0.412 57.725 58.200 -0.106 0.000 1.043 453 S CB 0.173 63.240 63.200 -0.221 0.000 0.887 453 S HN 0.417 nan 8.310 nan 0.000 0.516 454 F N 0.000 119.895 119.950 -0.092 0.000 2.286 454 F HA 0.000 4.527 4.527 0.000 0.000 0.279 454 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 454 F CB 0.000 39.006 39.000 0.009 0.000 1.145 454 F HN 0.000 nan 8.300 nan 0.000 0.574