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_E 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 F 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 0.000 177.304 177.300 0.006 0.000 1.155 294 P CA 0.000 63.105 63.100 0.007 0.000 0.800 294 P CB 0.000 31.703 31.700 0.005 0.000 0.726 295 N N 1.042 119.744 118.700 0.004 0.000 2.236 295 N HA 0.101 4.843 4.740 0.004 0.000 0.196 295 N C 0.143 175.651 175.510 -0.002 0.000 1.114 295 N CA 0.121 53.172 53.050 0.001 0.000 0.859 295 N CB 0.644 39.130 38.487 -0.002 0.000 0.982 295 N HN 0.238 nan 8.380 nan 0.000 0.493 296 L N 0.930 122.154 121.223 0.001 0.000 2.360 296 L HA 0.505 4.847 4.340 0.004 0.000 0.271 296 L C 0.171 177.045 176.870 0.006 0.000 1.057 296 L CA -0.834 54.003 54.840 -0.005 0.000 0.803 296 L CB 1.148 43.204 42.059 -0.005 0.000 1.207 296 L HN -0.155 nan 8.230 nan 0.000 0.445 297 R N 1.945 122.440 120.500 -0.008 0.000 2.451 297 R HA 0.224 4.566 4.340 0.004 0.000 0.307 297 R C -1.043 175.257 176.300 -0.000 0.000 0.965 297 R CA -0.936 55.172 56.100 0.012 0.000 0.865 297 R CB 1.441 31.739 30.300 -0.003 0.000 1.174 297 R HN 0.458 nan 8.270 nan 0.000 0.455 298 Y N 5.608 125.871 120.300 -0.062 0.000 2.969 298 Y HA -0.070 4.482 4.550 0.003 0.000 0.339 298 Y C -0.878 174.928 175.900 -0.158 0.000 1.272 298 Y CA -0.208 57.839 58.100 -0.088 0.000 1.577 298 Y CB 0.663 39.099 38.460 -0.041 0.000 1.234 298 Y HN 0.455 nan 8.280 nan 0.000 0.590 299 P HA 0.094 nan 4.420 nan 0.000 0.257 299 P C -0.522 176.409 177.300 -0.616 0.000 1.281 299 P CA 0.287 62.601 63.100 -1.311 0.000 0.826 299 P CB 0.075 30.699 31.700 -1.793 0.000 1.237 300 I N 1.040 121.394 120.570 -0.360 0.000 2.529 300 I HA 0.449 4.621 4.170 0.004 0.000 0.284 300 I C 0.828 176.891 176.117 -0.091 0.000 1.082 300 I CA -0.793 60.392 61.300 -0.191 0.000 1.406 300 I CB 0.215 38.132 38.000 -0.138 0.000 1.405 300 I HN 0.008 nan 8.210 nan 0.000 0.548 301 A N 5.427 128.217 122.820 -0.049 0.000 2.557 301 A HA 0.356 4.678 4.320 0.004 0.000 0.292 301 A C -0.971 176.617 177.584 0.007 0.000 1.139 301 A CA -0.696 51.344 52.037 0.006 0.000 0.665 301 A CB 1.100 20.130 19.000 0.050 0.000 1.285 301 A HN 0.626 nan 8.150 nan 0.000 0.433 302 D N 1.032 121.445 120.400 0.021 0.000 2.338 302 D HA 0.400 5.042 4.640 0.004 0.000 0.255 302 D C -0.916 175.396 176.300 0.021 0.000 1.237 302 D CA 0.552 54.562 54.000 0.017 0.000 0.883 302 D CB 0.745 41.557 40.800 0.020 0.000 1.087 302 D HN 0.197 nan 8.370 nan 0.000 0.485 303 V N 3.305 123.228 119.914 0.015 0.000 2.304 303 V HA 0.057 4.179 4.120 0.004 0.000 0.278 303 V C 0.633 176.736 176.094 0.014 0.000 1.018 303 V CA -0.704 61.607 62.300 0.018 0.000 0.814 303 V CB 0.797 32.630 31.823 0.017 0.000 1.021 303 V HN 0.755 nan 8.190 nan 0.000 0.440 304 S N 2.804 118.514 115.700 0.016 0.000 3.614 304 S HA -0.162 4.310 4.470 0.004 0.000 0.360 304 S C 1.261 175.867 174.600 0.009 0.000 1.023 304 S CA 1.157 59.364 58.200 0.013 0.000 1.114 304 S CB -1.614 61.593 63.200 0.012 0.000 0.907 304 S HN 2.702 nan 8.310 nan 0.000 0.470 305 G N -1.562 107.244 108.800 0.009 0.000 2.195 305 G HA2 0.126 4.088 3.960 0.004 0.000 0.246 305 G HA3 0.126 4.088 3.960 0.004 0.000 0.246 305 G C 0.948 175.851 174.900 0.004 0.000 0.984 305 G CA 0.441 45.545 45.100 0.007 0.000 0.633 305 G HN 2.109 nan 8.290 nan 0.000 0.525 306 G N -0.748 108.054 108.800 0.004 0.000 2.667 306 G HA2 0.674 4.637 3.960 0.004 0.000 0.310 306 G HA3 0.674 4.637 3.960 0.004 0.000 0.310 306 G C -0.204 174.695 174.900 -0.003 0.000 1.259 306 G CA -1.028 44.072 45.100 0.000 0.000 1.019 306 G HN 0.621 nan 8.290 nan 0.000 0.496 307 I N 1.447 122.012 120.570 -0.008 0.000 2.363 307 I HA 0.454 4.626 4.170 0.004 0.000 0.292 307 I C 0.999 177.105 176.117 -0.018 0.000 1.075 307 I CA 0.327 61.618 61.300 -0.015 0.000 1.333 307 I CB 0.727 38.715 38.000 -0.020 0.000 1.415 307 I HN 0.542 nan 8.210 nan 0.000 0.502 308 G N 5.558 114.346 108.800 -0.020 0.000 3.135 308 G HA2 0.670 4.632 3.960 0.004 0.000 0.278 308 G HA3 0.670 4.632 3.960 0.004 0.000 0.278 308 G C -1.278 173.596 174.900 -0.042 0.000 1.302 308 G CA -0.811 44.276 45.100 -0.021 0.000 0.880 308 G HN 0.437 nan 8.290 nan 0.000 0.574 309 M N 1.413 120.995 119.600 -0.030 0.000 2.227 309 M HA 0.517 4.999 4.480 0.004 0.000 0.335 309 M C 0.346 176.645 176.300 -0.001 0.000 1.053 309 M CA -0.541 54.726 55.300 -0.055 0.000 0.973 309 M CB 1.612 34.205 32.600 -0.012 0.000 1.623 309 M HN 0.544 nan 8.290 nan 0.000 0.434 310 S N 5.808 121.489 115.700 -0.032 0.000 2.575 310 S HA 0.117 4.589 4.470 0.004 0.000 0.295 310 S C -1.850 172.841 174.600 0.153 0.000 1.267 310 S CA -0.850 57.399 58.200 0.082 0.000 1.074 310 S CB 0.470 63.765 63.200 0.158 0.000 0.829 310 S HN 0.622 nan 8.310 nan 0.000 0.497 311 P HA -0.096 nan 4.420 nan 0.000 0.218 311 P C 1.237 178.654 177.300 0.195 0.000 1.148 311 P CA 1.053 64.246 63.100 0.156 0.000 0.822 311 P CB -0.002 31.774 31.700 0.126 0.000 0.784 312 N N -1.187 117.642 118.700 0.215 0.000 2.166 312 N HA -0.234 4.508 4.740 0.004 0.000 0.186 312 N C 1.768 177.431 175.510 0.254 0.000 1.019 312 N CA 1.063 54.243 53.050 0.216 0.000 0.856 312 N CB -0.847 37.775 38.487 0.224 0.000 0.993 312 N HN 0.065 nan 8.380 nan 0.000 0.426 313 Y N 0.827 121.233 120.300 0.177 0.000 2.242 313 Y HA 0.032 4.584 4.550 0.004 0.000 0.291 313 Y C 1.996 177.938 175.900 0.071 0.000 1.137 313 Y CA 1.338 59.491 58.100 0.087 0.000 1.181 313 Y CB -0.059 38.290 38.460 -0.185 0.000 0.989 313 Y HN 0.032 nan 8.280 nan 0.000 0.527 314 R N -1.208 119.362 120.500 0.118 0.000 2.092 314 R HA -0.013 4.329 4.340 0.004 0.000 0.231 314 R C -0.571 175.830 176.300 0.167 0.000 1.119 314 R CA 1.115 57.259 56.100 0.073 0.000 0.970 314 R CB -0.096 30.294 30.300 0.150 0.000 0.864 314 R HN 0.280 nan 8.270 nan 0.000 0.440 315 F N 0.144 120.104 119.950 0.017 0.000 2.639 315 F HA 0.353 4.882 4.527 0.003 0.000 0.326 315 F C -1.476 174.367 175.800 0.071 0.000 1.150 315 F CA -1.019 57.009 58.000 0.047 0.000 1.057 315 F CB 1.408 40.440 39.000 0.054 0.000 1.300 315 F HN -0.302 nan 8.300 nan 0.000 0.486 316 R N 5.464 125.602 120.500 -0.603 0.000 2.533 316 R HA 0.399 4.741 4.340 0.004 0.000 0.288 316 R C -1.886 174.035 176.300 -0.631 0.000 1.039 316 R CA -0.566 55.263 56.100 -0.453 0.000 0.909 316 R CB 2.097 32.284 30.300 -0.189 0.000 1.195 316 R HN 0.870 nan 8.270 nan 0.000 0.438 317 Q N 2.508 121.992 119.800 -0.526 0.000 2.274 317 Q HA 0.503 4.846 4.340 0.004 0.000 0.260 317 Q C -1.334 174.486 176.000 -0.301 0.000 0.974 317 Q CA -0.313 55.219 55.803 -0.452 0.000 0.876 317 Q CB 2.082 30.681 28.738 -0.231 0.000 1.297 317 Q HN 0.641 nan 8.270 nan 0.000 0.446 318 S N 2.868 118.361 115.700 -0.344 0.000 2.973 318 S HA 0.785 5.257 4.470 0.004 0.000 0.317 318 S C -1.704 172.775 174.600 -0.202 0.000 1.196 318 S CA -0.772 57.300 58.200 -0.213 0.000 0.894 318 S CB 1.414 64.511 63.200 -0.172 0.000 1.292 318 S HN 0.734 nan 8.310 nan 0.000 0.614 319 M N 1.128 120.675 119.600 -0.088 0.000 2.471 319 M HA 0.494 4.976 4.480 0.004 0.000 0.284 319 M C -2.663 173.712 176.300 0.126 0.000 1.203 319 M CA -0.453 54.840 55.300 -0.012 0.000 0.915 319 M CB 1.892 34.477 32.600 -0.024 0.000 1.734 319 M HN 0.784 nan 8.290 nan 0.000 0.485 320 W N 6.056 127.347 121.300 -0.015 0.000 2.683 320 W HA 0.727 5.389 4.660 0.004 0.000 0.329 320 W C -2.263 174.289 176.519 0.057 0.000 1.037 320 W CA -0.591 56.785 57.345 0.051 0.000 1.232 320 W CB 0.992 30.548 29.460 0.160 0.000 1.390 320 W HN 0.488 nan 8.180 nan 0.000 0.465 321 I N 7.659 127.974 120.570 -0.425 0.000 2.382 321 I HA 0.770 4.942 4.170 0.004 0.000 0.285 321 I C 0.580 176.161 176.117 -0.894 0.000 1.007 321 I CA -0.367 60.596 61.300 -0.563 0.000 1.142 321 I CB 0.884 38.728 38.000 -0.261 0.000 1.289 321 I HN 0.630 nan 8.210 nan 0.000 0.453 322 G N 6.448 114.480 108.800 -1.279 0.000 2.489 322 G HA2 0.488 4.450 3.960 0.004 0.000 0.305 322 G HA3 0.488 4.450 3.960 0.004 0.000 0.305 322 G C -1.604 172.829 174.900 -0.778 0.000 1.311 322 G CA -0.573 43.864 45.100 -1.105 0.000 0.813 322 G HN 0.159 nan 8.290 nan 0.000 0.480 323 I N 1.260 121.689 120.570 -0.235 0.000 2.336 323 I HA 0.434 4.606 4.170 0.004 0.000 0.292 323 I C 0.048 176.217 176.117 0.087 0.000 0.991 323 I CA -0.936 60.317 61.300 -0.079 0.000 1.227 323 I CB 0.945 38.932 38.000 -0.022 0.000 1.366 323 I HN 0.106 nan 8.210 nan 0.000 0.466 324 V N 6.002 125.887 119.914 -0.048 0.000 2.370 324 V HA 0.385 4.507 4.120 0.004 0.000 0.279 324 V C 0.365 176.358 176.094 -0.169 0.000 1.029 324 V CA -0.292 61.941 62.300 -0.113 0.000 0.870 324 V CB 1.558 33.174 31.823 -0.345 0.000 0.984 324 V HN 0.808 nan 8.190 nan 0.000 0.451 325 S N 3.981 119.565 115.700 -0.193 0.000 2.472 325 S HA 0.608 5.080 4.470 0.004 0.000 0.303 325 S C -1.073 173.293 174.600 -0.391 0.000 1.099 325 S CA -0.447 57.607 58.200 -0.244 0.000 1.077 325 S CB 1.328 64.418 63.200 -0.183 0.000 1.031 325 S HN 0.648 nan 8.310 nan 0.000 0.487 326 Y N 1.932 121.758 120.300 -0.790 0.000 2.360 326 Y HA 0.631 5.184 4.550 0.005 0.000 0.337 326 Y C -0.152 175.402 175.900 -0.576 0.000 1.039 326 Y CA -0.250 57.337 58.100 -0.855 0.000 1.109 326 Y CB 1.333 38.817 38.460 -1.625 0.000 1.201 326 Y HN 0.574 nan 8.280 nan 0.000 0.458 327 S N 3.680 118.684 115.700 -1.161 0.000 2.614 327 S HA 0.818 5.290 4.470 0.004 0.000 0.288 327 S C -0.953 173.183 174.600 -0.774 0.000 1.137 327 S CA -0.094 57.680 58.200 -0.709 0.000 0.992 327 S CB 0.853 63.814 63.200 -0.398 0.000 1.026 327 S HN 1.216 nan 8.310 nan 0.000 0.486 328 G N 1.517 110.105 108.800 -0.353 0.000 2.715 328 G HA2 0.470 4.432 3.960 0.004 0.000 0.297 328 G HA3 0.470 4.432 3.960 0.004 0.000 0.297 328 G C -0.297 174.636 174.900 0.055 0.000 1.386 328 G CA -0.354 44.677 45.100 -0.115 0.000 1.157 328 G HN 1.146 nan 8.290 nan 0.000 0.585 329 S N -0.167 115.549 115.700 0.027 0.000 3.491 329 S HA -0.063 4.409 4.470 0.004 0.000 0.371 329 S C 1.940 176.572 174.600 0.054 0.000 0.980 329 S CA 2.140 60.368 58.200 0.047 0.000 1.204 329 S CB -1.195 62.049 63.200 0.074 0.000 0.915 329 S HN 2.811 nan 8.310 nan 0.000 0.482 330 G N -1.062 107.756 108.800 0.031 0.000 2.199 330 G HA2 -0.294 3.668 3.960 0.004 0.000 0.254 330 G HA3 -0.294 3.668 3.960 0.004 0.000 0.254 330 G C -0.034 174.905 174.900 0.066 0.000 0.982 330 G CA 0.265 45.386 45.100 0.034 0.000 0.632 330 G HN 0.699 nan 8.290 nan 0.000 0.529 331 L N 1.138 122.430 121.223 0.116 0.000 2.292 331 L HA 0.567 4.909 4.340 0.004 0.000 0.284 331 L C -0.147 176.819 176.870 0.161 0.000 1.065 331 L CA -0.775 54.187 54.840 0.203 0.000 0.806 331 L CB 1.204 43.465 42.059 0.338 0.000 1.175 331 L HN 0.088 nan 8.230 nan 0.000 0.431 332 N N 4.421 123.215 118.700 0.157 0.000 2.336 332 N HA 0.524 5.267 4.740 0.004 0.000 0.290 332 N C -1.673 173.941 175.510 0.173 0.000 1.058 332 N CA -0.510 52.558 53.050 0.030 0.000 0.865 332 N CB 2.844 41.328 38.487 -0.005 0.000 1.581 332 N HN 0.624 nan 8.380 nan 0.000 0.480 333 W N 0.651 122.071 121.300 0.200 0.000 2.989 333 W HA 0.542 5.209 4.660 0.012 0.000 0.344 333 W C -1.306 175.302 176.519 0.148 0.000 1.233 333 W CA -0.875 56.582 57.345 0.186 0.000 1.187 333 W CB 1.316 30.972 29.460 0.327 0.000 1.443 333 W HN 0.461 nan 8.180 nan 0.000 0.573 334 R N 0.373 121.175 120.500 0.503 0.000 2.774 334 R HA 0.863 5.205 4.340 0.004 0.000 0.272 334 R C -2.058 174.430 176.300 0.313 0.000 1.000 334 R CA -0.881 55.388 56.100 0.281 0.000 0.906 334 R CB 2.216 32.570 30.300 0.089 0.000 1.227 334 R HN 0.318 nan 8.270 nan 0.000 0.468 335 V N 0.567 120.562 119.914 0.134 0.000 3.087 335 V HA 0.343 4.466 4.120 0.004 0.000 0.306 335 V C -0.857 175.175 176.094 -0.103 0.000 1.187 335 V CA -0.991 61.331 62.300 0.037 0.000 0.999 335 V CB 1.966 33.807 31.823 0.029 0.000 1.049 335 V HN 0.804 nan 8.190 nan 0.000 0.431 336 Q N 1.791 121.530 119.800 -0.102 0.000 2.243 336 Q HA 0.715 5.057 4.340 0.004 0.000 0.252 336 Q C -0.963 174.916 176.000 -0.202 0.000 0.909 336 Q CA -0.387 55.307 55.803 -0.181 0.000 0.922 336 Q CB 1.882 30.534 28.738 -0.144 0.000 1.215 336 Q HN 0.852 nan 8.270 nan 0.000 0.427 337 V N 1.007 120.741 119.914 -0.301 0.000 3.040 337 V HA 0.610 4.732 4.120 0.004 0.000 0.312 337 V C -0.986 174.961 176.094 -0.245 0.000 1.115 337 V CA -1.173 61.000 62.300 -0.211 0.000 0.998 337 V CB 2.033 33.758 31.823 -0.163 0.000 1.042 337 V HN 0.848 nan 8.190 nan 0.000 0.433 338 N N 2.101 120.739 118.700 -0.102 0.000 2.446 338 N HA 0.520 5.263 4.740 0.004 0.000 0.265 338 N C -0.735 174.800 175.510 0.041 0.000 0.975 338 N CA 0.102 53.110 53.050 -0.070 0.000 0.928 338 N CB 1.874 40.339 38.487 -0.037 0.000 1.160 338 N HN 1.153 nan 8.380 nan 0.000 0.495 339 S N 2.218 117.980 115.700 0.104 0.000 2.502 339 S HA 0.415 4.887 4.470 0.004 0.000 0.304 339 S C -0.701 173.982 174.600 0.138 0.000 1.097 339 S CA -0.937 57.381 58.200 0.197 0.000 1.045 339 S CB 1.502 64.916 63.200 0.357 0.000 1.019 339 S HN 0.355 nan 8.310 nan 0.000 0.481 340 D N 1.958 122.407 120.400 0.082 0.000 2.414 340 D HA 0.341 4.983 4.640 0.004 0.000 0.242 340 D C -0.134 176.079 176.300 -0.145 0.000 1.129 340 D CA 0.387 54.323 54.000 -0.108 0.000 0.885 340 D CB 0.563 41.281 40.800 -0.138 0.000 1.198 340 D HN 0.581 nan 8.370 nan 0.000 0.437 341 I N 1.703 122.055 120.570 -0.364 0.000 2.509 341 I HA 0.330 4.502 4.170 0.004 0.000 0.293 341 I C -0.751 175.034 176.117 -0.553 0.000 1.020 341 I CA -0.764 60.371 61.300 -0.275 0.000 1.088 341 I CB 1.184 39.075 38.000 -0.181 0.000 1.267 341 I HN 0.088 nan 8.210 nan 0.000 0.430 342 F N 6.270 126.219 119.950 -0.002 0.000 2.518 342 F HA 0.556 5.085 4.527 0.003 0.000 0.323 342 F C -0.140 175.646 175.800 -0.022 0.000 1.129 342 F CA -0.552 57.409 58.000 -0.064 0.000 0.920 342 F CB 1.539 40.560 39.000 0.035 0.000 1.160 342 F HN 0.107 nan 8.300 nan 0.000 0.440 343 I N 4.404 124.967 120.570 -0.012 0.000 2.355 343 I HA 0.527 4.699 4.170 0.004 0.000 0.288 343 I C -1.069 175.038 176.117 -0.017 0.000 0.999 343 I CA -0.874 60.405 61.300 -0.035 0.000 1.163 343 I CB 1.585 39.510 38.000 -0.124 0.000 1.316 343 I HN 0.224 nan 8.210 nan 0.000 0.454 344 V N 6.078 126.036 119.914 0.074 0.000 2.524 344 V HA 0.356 4.478 4.120 0.004 0.000 0.297 344 V C 0.134 176.200 176.094 -0.046 0.000 1.035 344 V CA -0.677 61.667 62.300 0.073 0.000 0.867 344 V CB 1.074 33.031 31.823 0.223 0.000 1.004 344 V HN 1.052 nan 8.190 nan 0.000 0.426 345 N N 2.794 121.249 118.700 -0.410 0.000 1.175 345 N HA -0.257 4.485 4.740 0.004 0.000 0.114 345 N C 0.067 175.288 175.510 -0.482 0.000 0.804 345 N CA 1.424 53.981 53.050 -0.822 0.000 0.858 345 N CB -0.412 37.915 38.487 -0.267 0.000 1.032 345 N HN 0.790 nan 8.380 nan 0.000 0.617 346 D N 0.312 120.554 120.400 -0.264 0.000 2.413 346 D HA 0.111 4.753 4.640 0.004 0.000 0.237 346 D C -0.736 175.276 176.300 -0.480 0.000 1.171 346 D CA 0.738 54.569 54.000 -0.282 0.000 0.839 346 D CB -0.176 40.482 40.800 -0.237 0.000 0.950 346 D HN 0.208 nan 8.370 nan 0.000 0.499 347 Y N 0.103 120.302 120.300 -0.169 0.000 2.485 347 Y HA 0.443 4.995 4.550 0.003 0.000 0.345 347 Y C 0.093 175.745 175.900 -0.413 0.000 0.998 347 Y CA -0.992 56.937 58.100 -0.286 0.000 1.059 347 Y CB 2.209 40.516 38.460 -0.255 0.000 1.234 347 Y HN -0.175 nan 8.280 nan 0.000 0.461 348 I N 3.285 123.577 120.570 -0.463 0.000 2.441 348 I HA 0.413 4.585 4.170 0.004 0.000 0.295 348 I C -1.132 174.603 176.117 -0.637 0.000 0.994 348 I CA -0.597 60.386 61.300 -0.527 0.000 1.144 348 I CB 0.813 38.431 38.000 -0.635 0.000 1.314 348 I HN 0.632 nan 8.210 nan 0.000 0.445 349 H N 7.926 126.963 119.070 -0.054 0.000 2.646 349 H HA 0.415 4.973 4.556 0.003 0.000 0.328 349 H C -1.074 174.324 175.328 0.117 0.000 0.998 349 H CA -0.483 55.609 56.048 0.074 0.000 1.225 349 H CB 1.803 31.665 29.762 0.167 0.000 1.457 349 H HN 0.434 nan 8.280 nan 0.000 0.505 350 I N 3.047 123.756 120.570 0.232 0.000 2.328 350 I HA 0.110 4.282 4.170 0.004 0.000 0.287 350 I C 0.073 176.376 176.117 0.310 0.000 1.012 350 I CA -0.227 61.225 61.300 0.252 0.000 1.195 350 I CB 0.798 38.973 38.000 0.292 0.000 1.350 350 I HN 0.503 nan 8.210 nan 0.000 0.464 351 C N 7.579 127.068 119.300 0.315 0.000 2.116 351 C HA 0.395 4.857 4.460 0.004 0.000 0.367 351 C C 0.596 175.763 174.990 0.295 0.000 1.039 351 C CA -0.917 58.289 59.018 0.313 0.000 1.465 351 C CB -1.678 26.278 27.740 0.359 0.000 1.783 351 C HN 0.556 nan 8.230 nan 0.000 0.470 352 L N 5.938 127.348 121.223 0.311 0.000 2.426 352 L HA 0.324 4.666 4.340 0.004 0.000 0.271 352 L C -1.602 175.451 176.870 0.306 0.000 1.169 352 L CA -1.011 54.027 54.840 0.329 0.000 0.836 352 L CB 0.501 42.788 42.059 0.380 0.000 1.112 352 L HN 0.323 nan 8.230 nan 0.000 0.465 353 P HA 0.219 nan 4.420 nan 0.000 0.278 353 P C -0.856 176.646 177.300 0.337 0.000 1.266 353 P CA -0.633 62.621 63.100 0.256 0.000 0.807 353 P CB 0.994 32.814 31.700 0.199 0.000 1.094 354 A N 1.305 124.267 122.820 0.237 0.000 2.520 354 A HA 0.448 4.770 4.320 0.004 0.000 0.235 354 A C -0.029 177.726 177.584 0.285 0.000 1.065 354 A CA 0.444 52.594 52.037 0.188 0.000 0.764 354 A CB -1.023 18.041 19.000 0.106 0.000 1.002 354 A HN 0.567 nan 8.150 nan 0.000 0.502 355 F N -0.986 119.052 119.950 0.147 0.000 2.686 355 F HA 0.661 5.188 4.527 0.001 0.000 0.311 355 F C -1.196 174.656 175.800 0.086 0.000 1.128 355 F CA -1.435 56.610 58.000 0.076 0.000 0.946 355 F CB 1.240 40.258 39.000 0.030 0.000 1.336 355 F HN 0.387 nan 8.300 nan 0.000 0.457 356 D N 0.637 121.128 120.400 0.152 0.000 2.256 356 D HA 0.595 5.237 4.640 0.004 0.000 0.246 356 D C -0.142 176.015 176.300 -0.238 0.000 1.042 356 D CA -0.153 53.809 54.000 -0.063 0.000 0.841 356 D CB 2.081 42.783 40.800 -0.165 0.000 1.223 356 D HN 0.981 nan 8.370 nan 0.000 0.470 357 G N 0.237 108.715 108.800 -0.537 0.000 3.222 357 G HA2 0.614 4.576 3.960 0.004 0.000 0.263 357 G HA3 0.614 4.576 3.960 0.004 0.000 0.263 357 G C -0.909 173.004 174.900 -1.645 0.000 1.312 357 G CA -0.436 43.780 45.100 -1.474 0.000 0.934 357 G HN 0.306 nan 8.290 nan 0.000 0.577 358 F N -0.263 118.644 119.950 -1.739 0.000 2.873 358 F HA 0.576 5.100 4.527 -0.005 0.000 0.308 358 F C 1.226 176.849 175.800 -0.295 0.000 1.354 358 F CA -0.545 56.967 58.000 -0.814 0.000 1.037 358 F CB 0.086 38.721 39.000 -0.607 0.000 1.860 358 F HN 0.213 nan 8.300 nan 0.000 0.479 359 S N 1.412 117.223 115.700 0.185 0.000 2.562 359 S HA 0.432 4.904 4.470 0.004 0.000 0.281 359 S C -0.342 174.516 174.600 0.430 0.000 1.333 359 S CA -0.393 57.887 58.200 0.133 0.000 1.052 359 S CB -0.187 62.955 63.200 -0.096 0.000 0.884 359 S HN 0.397 nan 8.310 nan 0.000 0.506 360 I N -0.586 120.251 120.570 0.444 0.000 2.957 360 I HA 0.942 5.114 4.170 0.004 0.000 0.310 360 I C -0.090 176.236 176.117 0.349 0.000 1.063 360 I CA -1.405 60.029 61.300 0.224 0.000 1.033 360 I CB 1.740 39.715 38.000 -0.042 0.000 1.230 360 I HN 0.576 nan 8.210 nan 0.000 0.447 361 A N 2.456 125.522 122.820 0.411 0.000 2.248 361 A HA 0.325 4.648 4.320 0.004 0.000 0.316 361 A C 0.528 178.243 177.584 0.218 0.000 1.101 361 A CA -0.068 52.140 52.037 0.285 0.000 0.875 361 A CB 0.712 19.858 19.000 0.244 0.000 1.207 361 A HN 0.942 nan 8.150 nan 0.000 0.504 362 D N -0.600 119.888 120.400 0.147 0.000 2.116 362 D HA 0.047 4.689 4.640 0.004 0.000 0.193 362 D C 0.885 177.246 176.300 0.102 0.000 0.998 362 D CA 2.191 56.252 54.000 0.102 0.000 0.836 362 D CB -0.023 40.824 40.800 0.079 0.000 0.951 362 D HN 0.695 nan 8.370 nan 0.000 0.449 363 G N -2.001 106.861 108.800 0.103 0.000 2.495 363 G HA2 0.634 4.596 3.960 0.004 0.000 0.318 363 G HA3 0.634 4.596 3.960 0.004 0.000 0.318 363 G C -0.424 174.520 174.900 0.074 0.000 1.257 363 G CA -0.162 44.982 45.100 0.074 0.000 0.962 363 G HN 0.402 nan 8.290 nan 0.000 0.483 364 G N 0.286 109.100 108.800 0.023 0.000 2.489 364 G HA2 0.613 4.575 3.960 0.004 0.000 0.305 364 G HA3 0.613 4.575 3.960 0.004 0.000 0.305 364 G C -2.078 172.688 174.900 -0.223 0.000 1.311 364 G CA -0.402 44.616 45.100 -0.136 0.000 0.813 364 G HN 0.924 nan 8.290 nan 0.000 0.480 365 D N -1.460 118.676 120.400 -0.441 0.000 2.671 365 D HA 0.596 5.238 4.640 0.004 0.000 0.232 365 D C -1.180 174.901 176.300 -0.365 0.000 1.114 365 D CA -0.665 53.144 54.000 -0.319 0.000 0.858 365 D CB 2.485 43.132 40.800 -0.254 0.000 1.544 365 D HN 0.441 nan 8.370 nan 0.000 0.471 366 L N 1.123 122.242 121.223 -0.173 0.000 2.313 366 L HA 0.630 4.972 4.340 0.004 0.000 0.283 366 L C -1.023 175.741 176.870 -0.177 0.000 1.013 366 L CA -0.112 54.635 54.840 -0.155 0.000 0.816 366 L CB 1.658 43.705 42.059 -0.021 0.000 1.236 366 L HN 0.561 nan 8.230 nan 0.000 0.419 367 S N 5.280 120.847 115.700 -0.222 0.000 2.473 367 S HA 0.700 5.172 4.470 0.004 0.000 0.307 367 S C -0.964 173.484 174.600 -0.254 0.000 1.094 367 S CA -0.505 57.555 58.200 -0.234 0.000 1.070 367 S CB 1.432 64.492 63.200 -0.233 0.000 1.019 367 S HN 0.327 nan 8.310 nan 0.000 0.480 368 L N 3.598 124.585 121.223 -0.393 0.000 2.280 368 L HA 0.440 4.782 4.340 0.004 0.000 0.287 368 L C 0.202 176.597 176.870 -0.792 0.000 1.023 368 L CA -0.424 54.036 54.840 -0.634 0.000 0.819 368 L CB 0.615 42.010 42.059 -1.107 0.000 1.212 368 L HN 0.526 nan 8.230 nan 0.000 0.420 369 N N 2.623 121.133 118.700 -0.317 0.000 2.555 369 N HA 0.121 4.863 4.740 0.004 0.000 0.244 369 N C 0.252 175.750 175.510 -0.021 0.000 1.114 369 N CA -0.070 52.883 53.050 -0.161 0.000 0.963 369 N CB 0.170 38.675 38.487 0.030 0.000 1.276 369 N HN 0.293 nan 8.380 nan 0.000 0.510 370 F N 1.900 121.756 119.950 -0.156 0.000 2.811 370 F HA 0.070 4.600 4.527 0.004 0.000 0.301 370 F C 1.940 177.767 175.800 0.044 0.000 1.151 370 F CA -0.098 57.820 58.000 -0.137 0.000 1.412 370 F CB -0.333 38.565 39.000 -0.171 0.000 1.113 370 F HN 0.305 nan 8.300 nan 0.000 0.579 371 V N -0.596 119.428 119.914 0.183 0.000 2.490 371 V HA -0.172 3.950 4.120 0.004 0.000 0.250 371 V C 1.200 177.389 176.094 0.157 0.000 1.061 371 V CA 1.863 64.238 62.300 0.124 0.000 1.064 371 V CB -1.039 30.806 31.823 0.038 0.000 0.670 371 V HN 0.445 nan 8.190 nan 0.000 0.461 372 T N -3.784 110.901 114.554 0.219 0.000 2.901 372 T HA 0.655 5.008 4.350 0.004 0.000 0.293 372 T C 0.673 175.575 174.700 0.337 0.000 1.084 372 T CA 0.117 62.340 62.100 0.206 0.000 1.008 372 T CB 2.068 71.005 68.868 0.116 0.000 1.170 372 T HN 0.733 nan 8.240 nan 0.000 0.509 373 G N 0.356 109.289 108.800 0.221 0.000 2.232 373 G HA2 -0.169 3.793 3.960 0.004 0.000 0.226 373 G HA3 -0.169 3.793 3.960 0.004 0.000 0.226 373 G C -0.046 175.012 174.900 0.264 0.000 0.996 373 G CA -0.203 44.990 45.100 0.155 0.000 0.626 373 G HN 0.897 nan 8.290 nan 0.000 0.509 374 L N 2.244 123.684 121.223 0.361 0.000 2.410 374 L HA 0.347 4.689 4.340 0.004 0.000 0.273 374 L C 0.865 177.800 176.870 0.109 0.000 1.152 374 L CA -0.856 54.133 54.840 0.248 0.000 0.855 374 L CB 0.651 42.795 42.059 0.141 0.000 1.129 374 L HN 0.003 nan 8.230 nan 0.000 0.463 375 L N 5.895 127.157 121.223 0.065 0.000 2.410 375 L HA 0.206 4.548 4.340 0.004 0.000 0.273 375 L C -1.724 175.148 176.870 0.005 0.000 1.144 375 L CA -1.259 53.594 54.840 0.022 0.000 0.863 375 L CB 0.366 42.425 42.059 0.001 0.000 1.140 375 L HN 0.336 nan 8.230 nan 0.000 0.463 376 P HA 0.108 nan 4.420 nan 0.000 0.267 376 P C -2.050 175.241 177.300 -0.015 0.000 1.200 376 P CA -0.837 62.261 63.100 -0.003 0.000 0.772 376 P CB -0.128 31.572 31.700 0.001 0.000 0.855 377 P HA 0.175 nan 4.420 nan 0.000 0.261 377 P C 0.116 177.397 177.300 -0.032 0.000 1.352 377 P CA -0.254 62.832 63.100 -0.024 0.000 0.891 377 P CB 0.237 31.921 31.700 -0.028 0.000 1.383 378 L N 0.980 122.179 121.223 -0.040 0.000 2.455 378 L HA 0.110 4.452 4.340 0.004 0.000 0.272 378 L C 0.006 176.858 176.870 -0.030 0.000 1.174 378 L CA 0.319 55.126 54.840 -0.055 0.000 0.869 378 L CB -0.190 41.821 42.059 -0.080 0.000 1.130 378 L HN -0.098 nan 8.230 nan 0.000 0.474 379 L N 3.808 125.012 121.223 -0.032 0.000 2.313 379 L HA 0.414 4.756 4.340 0.004 0.000 0.268 379 L C 1.459 178.337 176.870 0.013 0.000 1.010 379 L CA -0.792 54.049 54.840 0.002 0.000 0.814 379 L CB 1.498 43.559 42.059 0.004 0.000 1.304 379 L HN 0.580 nan 8.230 nan 0.000 0.441 380 T N 0.779 115.378 114.554 0.075 0.000 2.699 380 T HA -0.175 4.177 4.350 0.004 0.000 0.268 380 T C 1.681 176.507 174.700 0.210 0.000 1.036 380 T CA 1.898 64.092 62.100 0.158 0.000 1.147 380 T CB -0.294 68.688 68.868 0.190 0.000 0.862 380 T HN 0.937 nan 8.240 nan 0.000 0.446 381 G N 1.292 110.177 108.800 0.142 0.000 2.479 381 G HA2 -0.196 3.766 3.960 0.004 0.000 0.220 381 G HA3 -0.196 3.766 3.960 0.004 0.000 0.220 381 G C 1.191 176.044 174.900 -0.078 0.000 1.115 381 G CA 0.677 45.823 45.100 0.077 0.000 0.757 381 G HN 0.423 nan 8.290 nan 0.000 0.560 382 D N 0.148 120.499 120.400 -0.081 0.000 2.348 382 D HA -0.065 4.577 4.640 0.004 0.000 0.216 382 D C 2.545 178.709 176.300 -0.226 0.000 0.970 382 D CA 1.453 55.364 54.000 -0.147 0.000 0.889 382 D CB 0.023 40.744 40.800 -0.131 0.000 0.912 382 D HN 0.518 nan 8.370 nan 0.000 0.524 383 T N -2.340 112.082 114.554 -0.220 0.000 3.086 383 T HA 0.055 4.407 4.350 0.004 0.000 0.250 383 T C 0.665 175.083 174.700 -0.471 0.000 1.074 383 T CA -0.420 61.536 62.100 -0.240 0.000 0.988 383 T CB 0.342 69.079 68.868 -0.220 0.000 0.988 383 T HN -0.027 nan 8.240 nan 0.000 0.530 384 E N 2.954 122.631 120.200 -0.873 0.000 2.324 384 E HA 0.221 4.573 4.350 0.004 0.000 0.271 384 E C -2.488 173.588 176.600 -0.872 0.000 1.028 384 E CA -2.371 53.075 56.400 -1.590 0.000 0.890 384 E CB 0.623 29.541 29.700 -1.305 0.000 1.004 384 E HN 0.195 nan 8.360 nan 0.000 0.431 385 P HA -0.020 nan 4.420 nan 0.000 0.270 385 P C -0.284 176.443 177.300 -0.956 0.000 1.223 385 P CA 0.118 62.673 63.100 -0.908 0.000 0.785 385 P CB 0.819 31.486 31.700 -1.722 0.000 0.923 386 A N 1.980 124.312 122.820 -0.814 0.000 2.070 386 A HA -0.153 4.169 4.320 0.004 0.000 0.220 386 A C 1.304 178.470 177.584 -0.697 0.000 1.159 386 A CA 1.401 53.037 52.037 -0.668 0.000 0.656 386 A CB -1.468 17.346 19.000 -0.309 0.000 0.800 386 A HN 0.660 nan 8.150 nan 0.000 0.453 387 F N -2.506 117.214 119.950 -0.383 0.000 2.692 387 F HA 0.294 4.822 4.527 0.003 0.000 0.303 387 F C 0.976 176.679 175.800 -0.161 0.000 1.114 387 F CA -0.515 57.349 58.000 -0.226 0.000 1.361 387 F CB -0.954 37.983 39.000 -0.105 0.000 1.063 387 F HN 0.282 nan 8.300 nan 0.000 0.550 388 H N 1.197 120.151 119.070 -0.194 0.000 1.452 388 H HA -0.302 4.256 4.556 0.003 0.000 0.090 388 H C 0.958 176.348 175.328 0.105 0.000 0.836 388 H CA 1.643 57.630 56.048 -0.101 0.000 1.901 388 H CB -1.531 28.211 29.762 -0.034 0.000 2.257 388 H HN 0.490 nan 8.280 nan 0.000 0.961 389 N N 3.499 122.404 118.700 0.342 0.000 2.273 389 N HA 0.031 4.773 4.740 0.004 0.000 0.231 389 N C -0.913 174.747 175.510 0.250 0.000 1.134 389 N CA -0.004 53.235 53.050 0.315 0.000 0.856 389 N CB 0.094 38.737 38.487 0.262 0.000 1.068 389 N HN 0.216 nan 8.380 nan 0.000 0.510 390 D N 0.667 121.240 120.400 0.289 0.000 2.399 390 D HA 0.059 4.701 4.640 0.004 0.000 0.241 390 D C 0.110 176.491 176.300 0.134 0.000 1.133 390 D CA -0.112 53.999 54.000 0.185 0.000 0.890 390 D CB 1.788 42.684 40.800 0.161 0.000 1.201 390 D HN -0.112 nan 8.370 nan 0.000 0.432 391 V N 2.593 122.547 119.914 0.067 0.000 2.488 391 V HA 0.316 4.438 4.120 0.004 0.000 0.277 391 V C 0.664 176.740 176.094 -0.030 0.000 1.046 391 V CA -0.217 62.110 62.300 0.045 0.000 0.986 391 V CB 0.777 32.633 31.823 0.056 0.000 0.989 391 V HN 0.411 nan 8.190 nan 0.000 0.475 392 V N 2.514 122.396 119.914 -0.053 0.000 3.156 392 V HA 0.747 4.869 4.120 0.004 0.000 0.310 392 V C -0.206 175.872 176.094 -0.025 0.000 1.234 392 V CA -0.677 61.531 62.300 -0.155 0.000 1.065 392 V CB 2.409 33.918 31.823 -0.523 0.000 1.088 392 V HN 0.622 nan 8.190 nan 0.000 0.451 393 T N 1.503 115.975 114.554 -0.137 0.000 3.504 393 T HA 0.364 4.716 4.350 0.004 0.000 0.286 393 T C -1.099 173.505 174.700 -0.160 0.000 1.530 393 T CA 0.158 62.042 62.100 -0.359 0.000 1.652 393 T CB -0.639 67.816 68.868 -0.689 0.000 0.895 393 T HN 0.717 nan 8.240 nan 0.000 0.674 394 Y N 1.196 121.498 120.300 0.003 0.000 2.330 394 Y HA 0.495 5.046 4.550 0.003 0.000 0.336 394 Y C 0.974 176.990 175.900 0.192 0.000 1.036 394 Y CA 0.048 58.181 58.100 0.056 0.000 1.125 394 Y CB 0.945 39.431 38.460 0.044 0.000 1.194 394 Y HN 0.652 nan 8.280 nan 0.000 0.469 395 G N 3.957 112.440 108.800 -0.528 0.000 2.246 395 G HA2 -0.158 3.804 3.960 0.004 0.000 0.273 395 G HA3 -0.158 3.804 3.960 0.004 0.000 0.273 395 G C 0.029 174.975 174.900 0.076 0.000 1.055 395 G CA 0.039 45.035 45.100 -0.173 0.000 0.851 395 G HN 1.173 nan 8.290 nan 0.000 0.500 396 A N -0.254 122.596 122.820 0.051 0.000 2.488 396 A HA 0.622 4.945 4.320 0.004 0.000 0.249 396 A C 0.612 178.278 177.584 0.136 0.000 1.083 396 A CA 1.145 53.290 52.037 0.179 0.000 0.768 396 A CB 0.272 19.297 19.000 0.042 0.000 1.017 396 A HN 1.484 nan 8.150 nan 0.000 0.496 397 Q N 0.578 120.493 119.800 0.192 0.000 2.626 397 Q HA 0.669 5.011 4.340 0.004 0.000 0.300 397 Q C -1.090 174.995 176.000 0.141 0.000 0.988 397 Q CA -0.962 54.924 55.803 0.137 0.000 0.761 397 Q CB 1.170 29.987 28.738 0.132 0.000 1.494 397 Q HN 0.390 nan 8.270 nan 0.000 0.439 398 T N 1.378 115.992 114.554 0.100 0.000 2.799 398 T HA 0.536 4.888 4.350 0.004 0.000 0.286 398 T C -0.583 174.161 174.700 0.074 0.000 0.973 398 T CA -0.570 61.579 62.100 0.081 0.000 1.035 398 T CB 1.047 69.947 68.868 0.054 0.000 0.932 398 T HN 0.509 nan 8.240 nan 0.000 0.469 399 V N 0.583 120.534 119.914 0.061 0.000 2.531 399 V HA 0.937 5.059 4.120 0.004 0.000 0.301 399 V C -0.247 175.837 176.094 -0.016 0.000 1.034 399 V CA -1.425 60.901 62.300 0.043 0.000 0.865 399 V CB 1.246 33.120 31.823 0.085 0.000 0.995 399 V HN 0.976 nan 8.190 nan 0.000 0.424 400 A N 6.308 129.121 122.820 -0.013 0.000 2.260 400 A HA 0.868 5.190 4.320 0.004 0.000 0.308 400 A C -0.373 177.198 177.584 -0.021 0.000 1.254 400 A CA -0.507 51.528 52.037 -0.003 0.000 0.874 400 A CB 0.130 19.143 19.000 0.022 0.000 1.153 400 A HN 0.924 nan 8.150 nan 0.000 0.527 401 I N 2.515 122.992 120.570 -0.154 0.000 2.406 401 I HA 0.406 4.578 4.170 0.004 0.000 0.290 401 I C 0.863 176.715 176.117 -0.443 0.000 0.999 401 I CA -0.554 60.509 61.300 -0.395 0.000 1.124 401 I CB 2.157 39.682 38.000 -0.791 0.000 1.289 401 I HN 0.696 nan 8.210 nan 0.000 0.441 402 G N 7.559 115.999 108.800 -0.599 0.000 2.356 402 G HA2 0.544 4.506 3.960 0.004 0.000 0.300 402 G HA3 0.544 4.506 3.960 0.004 0.000 0.300 402 G C -0.460 174.049 174.900 -0.652 0.000 1.107 402 G CA -0.369 44.070 45.100 -1.101 0.000 0.960 402 G HN 0.433 nan 8.290 nan 0.000 0.418 403 L N 2.617 123.492 121.223 -0.579 0.000 2.309 403 L HA 0.725 5.067 4.340 0.004 0.000 0.282 403 L C 0.432 177.141 176.870 -0.269 0.000 1.036 403 L CA -0.592 53.983 54.840 -0.441 0.000 0.806 403 L CB 1.749 43.424 42.059 -0.639 0.000 1.220 403 L HN 0.698 nan 8.230 nan 0.000 0.429 404 S N 0.361 115.989 115.700 -0.120 0.000 2.643 404 S HA 0.482 4.954 4.470 0.004 0.000 0.270 404 S C -0.590 174.015 174.600 0.007 0.000 1.166 404 S CA -0.746 57.414 58.200 -0.068 0.000 0.815 404 S CB 1.916 65.052 63.200 -0.108 0.000 1.139 404 S HN 0.369 nan 8.310 nan 0.000 0.472 405 S N 0.334 116.033 115.700 -0.001 0.000 2.558 405 S HA 0.642 5.115 4.470 0.004 0.000 0.238 405 S C 1.024 175.623 174.600 -0.003 0.000 1.183 405 S CA -0.120 58.085 58.200 0.008 0.000 1.185 405 S CB 0.045 63.253 63.200 0.013 0.000 1.003 405 S HN 1.877 nan 8.310 nan 0.000 0.478 406 G N 0.920 109.711 108.800 -0.015 0.000 2.376 406 G HA2 -0.174 3.789 3.960 0.004 0.000 0.208 406 G HA3 -0.174 3.789 3.960 0.004 0.000 0.208 406 G C 0.524 175.412 174.900 -0.019 0.000 1.032 406 G CA -0.190 44.902 45.100 -0.014 0.000 0.641 406 G HN 0.840 nan 8.290 nan 0.000 0.503 407 G N -0.208 108.579 108.800 -0.021 0.000 2.582 407 G HA2 0.480 4.442 3.960 0.004 0.000 0.232 407 G HA3 0.480 4.442 3.960 0.004 0.000 0.232 407 G C 0.182 175.064 174.900 -0.031 0.000 1.458 407 G CA 0.695 45.782 45.100 -0.020 0.000 1.062 407 G HN 0.663 nan 8.290 nan 0.000 0.566 408 T N 2.775 117.314 114.554 -0.024 0.000 2.784 408 T HA 0.333 4.685 4.350 0.004 0.000 0.291 408 T C -2.046 172.619 174.700 -0.059 0.000 0.942 408 T CA -0.249 61.838 62.100 -0.022 0.000 1.161 408 T CB 0.753 69.620 68.868 -0.003 0.000 0.885 408 T HN 0.155 nan 8.240 nan 0.000 0.534 409 P HA 0.151 nan 4.420 nan 0.000 0.268 409 P C -0.403 176.737 177.300 -0.267 0.000 1.205 409 P CA -0.372 62.569 63.100 -0.265 0.000 0.771 409 P CB 0.483 31.913 31.700 -0.451 0.000 0.858 410 Q N 2.242 121.865 119.800 -0.295 0.000 2.278 410 Q HA 0.253 4.595 4.340 0.004 0.000 0.257 410 Q C -1.168 174.615 176.000 -0.362 0.000 0.928 410 Q CA -0.599 55.080 55.803 -0.207 0.000 0.932 410 Q CB 0.390 29.049 28.738 -0.131 0.000 1.221 410 Q HN 0.386 nan 8.270 nan 0.000 0.434 411 Y N 3.527 123.761 120.300 -0.111 0.000 2.365 411 Y HA 0.206 4.759 4.550 0.005 0.000 0.340 411 Y C 0.066 175.889 175.900 -0.128 0.000 1.016 411 Y CA -0.551 57.470 58.100 -0.132 0.000 1.196 411 Y CB 0.760 39.155 38.460 -0.108 0.000 1.167 411 Y HN 0.430 nan 8.280 nan 0.000 0.509 412 M N 2.105 121.649 119.600 -0.093 0.000 2.209 412 M HA 0.258 4.740 4.480 0.004 0.000 0.355 412 M C -0.125 176.139 176.300 -0.059 0.000 1.171 412 M CA -0.739 54.507 55.300 -0.090 0.000 1.069 412 M CB 1.267 33.771 32.600 -0.160 0.000 1.622 412 M HN 0.405 nan 8.290 nan 0.000 0.459 413 S N 3.859 119.542 115.700 -0.027 0.000 2.485 413 S HA 0.281 4.753 4.470 0.004 0.000 0.312 413 S C 0.306 174.898 174.600 -0.012 0.000 1.102 413 S CA -0.541 57.652 58.200 -0.012 0.000 1.066 413 S CB 0.105 63.308 63.200 0.005 0.000 1.102 413 S HN 0.408 nan 8.310 nan 0.000 0.519 414 K N 2.399 122.782 120.400 -0.028 0.000 2.132 414 K HA 0.325 4.647 4.320 0.004 0.000 0.241 414 K C -0.062 176.568 176.600 0.050 0.000 1.000 414 K CA -0.734 55.550 56.287 -0.006 0.000 0.911 414 K CB 0.969 33.435 32.500 -0.057 0.000 1.093 414 K HN 0.445 nan 8.250 nan 0.000 0.460 415 N N 1.479 120.233 118.700 0.089 0.000 2.443 415 N HA 0.295 5.037 4.740 0.004 0.000 0.269 415 N C -1.673 173.928 175.510 0.152 0.000 0.985 415 N CA -0.365 52.795 53.050 0.185 0.000 0.921 415 N CB 0.860 39.521 38.487 0.291 0.000 1.195 415 N HN 0.340 nan 8.380 nan 0.000 0.492 416 L N 4.749 126.091 121.223 0.198 0.000 2.346 416 L HA 0.734 5.076 4.340 0.004 0.000 0.276 416 L C -1.576 175.482 176.870 0.315 0.000 1.006 416 L CA -0.628 54.289 54.840 0.129 0.000 0.817 416 L CB 0.812 42.972 42.059 0.168 0.000 1.272 416 L HN 0.708 nan 8.230 nan 0.000 0.421 417 W N 3.171 124.548 121.300 0.128 0.000 3.118 417 W HA 0.659 5.322 4.660 0.005 0.000 0.328 417 W C -1.900 174.709 176.519 0.149 0.000 1.239 417 W CA -1.242 56.179 57.345 0.126 0.000 1.176 417 W CB 0.488 29.997 29.460 0.081 0.000 1.433 417 W HN 0.189 nan 8.180 nan 0.000 0.562 418 V N 2.463 122.658 119.914 0.468 0.000 2.479 418 V HA 0.002 4.124 4.120 0.004 0.000 0.281 418 V C 0.696 177.034 176.094 0.407 0.000 1.031 418 V CA 0.693 63.208 62.300 0.360 0.000 1.038 418 V CB 0.811 32.877 31.823 0.404 0.000 0.981 418 V HN 0.912 nan 8.190 nan 0.000 0.478 419 E N 3.745 124.100 120.200 0.260 0.000 2.228 419 E HA 0.159 4.511 4.350 0.004 0.000 0.197 419 E C 0.665 177.368 176.600 0.172 0.000 0.909 419 E CA 0.130 56.690 56.400 0.267 0.000 0.911 419 E CB 0.599 30.401 29.700 0.170 0.000 0.887 419 E HN 0.751 nan 8.360 nan 0.000 0.481 420 Q N -0.487 119.397 119.800 0.139 0.000 2.352 420 Q HA 0.231 4.573 4.340 0.004 0.000 0.270 420 Q C -2.239 173.857 176.000 0.160 0.000 1.006 420 Q CA -0.678 55.221 55.803 0.161 0.000 0.880 420 Q CB 1.277 30.074 28.738 0.098 0.000 1.392 420 Q HN 0.230 nan 8.270 nan 0.000 0.401 421 W N 3.533 124.833 121.300 0.001 0.000 2.429 421 W HA 0.518 5.180 4.660 0.004 0.000 0.314 421 W C -1.008 175.501 176.519 -0.016 0.000 1.062 421 W CA -0.198 57.116 57.345 -0.051 0.000 1.211 421 W CB 1.483 30.877 29.460 -0.111 0.000 1.305 421 W HN 0.574 nan 8.180 nan 0.000 0.476 422 Q N 5.222 124.772 119.800 -0.416 0.000 2.269 422 Q HA 0.213 4.556 4.340 0.004 0.000 0.263 422 Q C -0.655 174.917 176.000 -0.713 0.000 0.983 422 Q CA -0.243 55.337 55.803 -0.373 0.000 0.777 422 Q CB 1.048 29.679 28.738 -0.178 0.000 1.273 422 Q HN 0.571 nan 8.270 nan 0.000 0.440 423 D N 3.959 123.913 120.400 -0.743 0.000 2.689 423 D HA -0.215 4.427 4.640 0.004 0.000 0.237 423 D C 0.582 176.465 176.300 -0.695 0.000 1.148 423 D CA 1.866 55.537 54.000 -0.549 0.000 0.656 423 D CB -1.151 39.488 40.800 -0.269 0.000 1.050 423 D HN 1.194 nan 8.370 nan 0.000 0.426 424 G N -2.136 105.852 108.800 -1.354 0.000 2.179 424 G HA2 -0.293 3.669 3.960 0.004 0.000 0.260 424 G HA3 -0.293 3.669 3.960 0.004 0.000 0.260 424 G C 0.297 174.866 174.900 -0.552 0.000 0.977 424 G CA 0.254 44.975 45.100 -0.631 0.000 0.641 424 G HN 0.616 nan 8.290 nan 0.000 0.533 425 V N 1.150 120.581 119.914 -0.805 0.000 2.384 425 V HA 0.671 4.793 4.120 0.004 0.000 0.287 425 V C 0.141 175.902 176.094 -0.555 0.000 1.020 425 V CA -0.833 61.129 62.300 -0.564 0.000 0.850 425 V CB 1.657 33.244 31.823 -0.394 0.000 0.987 425 V HN 0.394 nan 8.190 nan 0.000 0.436 426 L N 6.153 127.116 121.223 -0.434 0.000 2.257 426 L HA 0.548 4.890 4.340 0.004 0.000 0.290 426 L C 0.096 176.850 176.870 -0.193 0.000 1.044 426 L CA 0.108 54.842 54.840 -0.178 0.000 0.810 426 L CB 0.818 42.862 42.059 -0.025 0.000 1.193 426 L HN 0.666 nan 8.230 nan 0.000 0.425 427 R N 5.661 126.095 120.500 -0.110 0.000 2.295 427 R HA 0.605 4.947 4.340 0.004 0.000 0.324 427 R C -1.542 174.723 176.300 -0.058 0.000 0.968 427 R CA -0.586 55.448 56.100 -0.110 0.000 0.837 427 R CB 0.693 30.928 30.300 -0.108 0.000 1.133 427 R HN 0.717 nan 8.270 nan 0.000 0.450 428 L N 4.010 125.186 121.223 -0.077 0.000 2.307 428 L HA 0.540 4.882 4.340 0.004 0.000 0.284 428 L C 0.045 176.798 176.870 -0.194 0.000 1.023 428 L CA -1.151 53.647 54.840 -0.070 0.000 0.810 428 L CB 1.562 43.631 42.059 0.017 0.000 1.231 428 L HN 0.457 nan 8.230 nan 0.000 0.423 429 R N 2.049 122.285 120.500 -0.440 0.000 2.357 429 R HA 0.574 4.917 4.340 0.004 0.000 0.296 429 R C -1.323 174.631 176.300 -0.576 0.000 1.052 429 R CA -0.278 55.430 56.100 -0.654 0.000 0.988 429 R CB 1.210 30.748 30.300 -1.271 0.000 1.025 429 R HN 0.411 nan 8.270 nan 0.000 0.469 430 V N 5.642 125.382 119.914 -0.290 0.000 2.447 430 V HA 0.421 4.543 4.120 0.004 0.000 0.292 430 V C -0.640 175.421 176.094 -0.054 0.000 1.021 430 V CA -0.576 61.675 62.300 -0.081 0.000 0.850 430 V CB 1.013 32.980 31.823 0.240 0.000 1.005 430 V HN 0.978 nan 8.190 nan 0.000 0.426 431 E N 3.519 123.673 120.200 -0.078 0.000 2.454 431 E HA 0.806 5.158 4.350 0.004 0.000 0.279 431 E C -0.022 176.613 176.600 0.058 0.000 1.029 431 E CA -0.434 55.968 56.400 0.003 0.000 0.831 431 E CB 2.187 31.886 29.700 -0.003 0.000 1.405 431 E HN 1.281 nan 8.360 nan 0.000 0.463 432 G N -0.942 107.901 108.800 0.070 0.000 2.828 432 G HA2 0.211 4.174 3.960 0.004 0.000 0.463 432 G HA3 0.211 4.174 3.960 0.004 0.000 0.463 432 G C 0.790 175.713 174.900 0.039 0.000 1.394 432 G CA 0.564 45.708 45.100 0.072 0.000 0.862 432 G HN 1.930 nan 8.290 nan 0.000 0.540 433 G N -1.290 107.530 108.800 0.034 0.000 2.179 433 G HA2 0.426 4.388 3.960 0.004 0.000 0.260 433 G HA3 0.426 4.388 3.960 0.004 0.000 0.260 433 G C 1.762 176.660 174.900 -0.003 0.000 0.977 433 G CA 0.779 45.886 45.100 0.011 0.000 0.641 433 G HN 3.306 nan 8.290 nan 0.000 0.533 434 G N -1.496 107.309 108.800 0.008 0.000 2.752 434 G HA2 0.308 4.270 3.960 0.004 0.000 0.234 434 G HA3 0.308 4.270 3.960 0.004 0.000 0.234 434 G C 0.010 174.901 174.900 -0.015 0.000 1.367 434 G CA 0.952 46.054 45.100 0.004 0.000 0.879 434 G HN 2.143 nan 8.290 nan 0.000 0.563 435 S N -1.791 113.903 115.700 -0.011 0.000 2.656 435 S HA 0.817 5.289 4.470 0.004 0.000 0.273 435 S C -0.504 174.089 174.600 -0.013 0.000 1.168 435 S CA 0.155 58.339 58.200 -0.027 0.000 0.817 435 S CB 1.271 64.492 63.200 0.035 0.000 1.146 435 S HN 1.924 nan 8.310 nan 0.000 0.475 436 I N -0.982 119.583 120.570 -0.008 0.000 3.174 436 I HA 0.617 4.789 4.170 0.004 0.000 0.313 436 I C -0.451 175.775 176.117 0.182 0.000 1.155 436 I CA -0.900 60.424 61.300 0.040 0.000 0.977 436 I CB 1.705 39.697 38.000 -0.014 0.000 1.248 436 I HN 0.427 nan 8.210 nan 0.000 0.453 437 T N 3.711 118.345 114.554 0.132 0.000 2.867 437 T HA 0.303 4.656 4.350 0.004 0.000 0.297 437 T C -0.417 174.395 174.700 0.185 0.000 0.989 437 T CA 0.431 62.610 62.100 0.131 0.000 1.159 437 T CB -0.550 68.350 68.868 0.053 0.000 0.928 437 T HN 0.838 nan 8.240 nan 0.000 0.538 438 H N -0.353 118.711 119.070 -0.009 0.000 3.037 438 H HA 0.380 4.938 4.556 0.003 0.000 0.336 438 H C -0.090 175.240 175.328 0.003 0.000 1.323 438 H CA -0.743 55.292 56.048 -0.023 0.000 1.159 438 H CB 0.591 30.318 29.762 -0.057 0.000 1.882 438 H HN 0.483 nan 8.280 nan 0.000 0.535 439 S N 0.906 116.590 115.700 -0.028 0.000 2.559 439 S HA 0.252 4.724 4.470 0.004 0.000 0.226 439 S C -0.033 174.604 174.600 0.062 0.000 1.030 439 S CA -0.349 57.835 58.200 -0.026 0.000 0.956 439 S CB 0.231 63.441 63.200 0.017 0.000 0.900 439 S HN 0.601 nan 8.310 nan 0.000 0.510 440 N N 1.489 120.229 118.700 0.066 0.000 2.284 440 N HA 0.488 5.230 4.740 0.004 0.000 0.289 440 N C -1.731 173.742 175.510 -0.061 0.000 1.179 440 N CA -0.284 52.727 53.050 -0.065 0.000 0.774 440 N CB 2.405 40.822 38.487 -0.116 0.000 1.548 440 N HN 0.366 nan 8.380 nan 0.000 0.473 441 S N -0.244 115.340 115.700 -0.193 0.000 2.557 441 S HA 0.415 4.887 4.470 0.004 0.000 0.291 441 S C -0.734 173.758 174.600 -0.180 0.000 1.116 441 S CA -0.904 57.178 58.200 -0.195 0.000 0.992 441 S CB 2.488 65.656 63.200 -0.054 0.000 1.028 441 S HN 0.519 nan 8.310 nan 0.000 0.484 442 K N 2.555 122.793 120.400 -0.269 0.000 2.389 442 K HA 0.371 4.693 4.320 0.004 0.000 0.261 442 K C -1.648 174.824 176.600 -0.213 0.000 1.014 442 K CA -0.526 55.662 56.287 -0.166 0.000 0.920 442 K CB 0.565 32.984 32.500 -0.136 0.000 1.149 442 K HN 0.702 nan 8.250 nan 0.000 0.444 443 W N 5.706 126.759 121.300 -0.411 0.000 2.376 443 W HA 0.292 4.952 4.660 -0.000 0.000 0.322 443 W C -1.902 174.420 176.519 -0.329 0.000 1.160 443 W CA -1.922 55.122 57.345 -0.502 0.000 1.218 443 W CB 0.655 29.387 29.460 -1.212 0.000 1.205 443 W HN 0.466 nan 8.180 nan 0.000 0.559 444 P HA 0.261 nan 4.420 nan 0.000 0.276 444 P C -0.594 176.779 177.300 0.122 0.000 1.252 444 P CA -0.382 62.754 63.100 0.061 0.000 0.802 444 P CB 0.692 32.427 31.700 0.058 0.000 1.035 445 A N 2.625 125.525 122.820 0.133 0.000 2.540 445 A HA 0.360 4.682 4.320 0.004 0.000 0.239 445 A C 0.340 178.042 177.584 0.196 0.000 1.061 445 A CA 0.382 52.529 52.037 0.184 0.000 0.758 445 A CB -0.790 18.300 19.000 0.151 0.000 0.991 445 A HN 0.509 nan 8.150 nan 0.000 0.502 446 M N 2.169 121.922 119.600 0.254 0.000 2.267 446 M HA 0.267 4.750 4.480 0.004 0.000 0.289 446 M C -0.737 175.719 176.300 0.261 0.000 1.043 446 M CA -0.171 55.280 55.300 0.251 0.000 0.928 446 M CB 2.481 35.262 32.600 0.303 0.000 1.613 446 M HN 0.560 nan 8.290 nan 0.000 0.450 447 T N 2.879 117.571 114.554 0.230 0.000 2.743 447 T HA 0.480 4.832 4.350 0.004 0.000 0.293 447 T C -0.225 174.638 174.700 0.273 0.000 0.945 447 T CA -0.430 61.820 62.100 0.250 0.000 1.030 447 T CB 0.819 69.816 68.868 0.215 0.000 0.912 447 T HN 0.394 nan 8.240 nan 0.000 0.483 448 V N 3.994 124.092 119.914 0.306 0.000 2.370 448 V HA 0.526 4.648 4.120 0.004 0.000 0.283 448 V C 0.081 176.380 176.094 0.341 0.000 1.023 448 V CA -0.566 61.941 62.300 0.344 0.000 0.857 448 V CB 1.442 33.483 31.823 0.363 0.000 0.985 448 V HN 0.935 nan 8.190 nan 0.000 0.443 449 S N 4.149 120.072 115.700 0.371 0.000 2.568 449 S HA 0.945 5.417 4.470 0.004 0.000 0.293 449 S C -1.195 173.672 174.600 0.446 0.000 1.089 449 S CA -0.677 57.655 58.200 0.219 0.000 0.945 449 S CB 1.924 65.253 63.200 0.215 0.000 1.077 449 S HN 0.817 nan 8.310 nan 0.000 0.485 450 Y N -1.482 118.897 120.300 0.132 0.000 2.662 450 Y HA 0.620 5.172 4.550 0.003 0.000 0.334 450 Y C -3.584 172.248 175.900 -0.114 0.000 1.185 450 Y CA -2.581 55.511 58.100 -0.014 0.000 1.074 450 Y CB 0.016 38.382 38.460 -0.156 0.000 1.330 450 Y HN 0.361 nan 8.280 nan 0.000 0.458 451 P HA 0.263 nan 4.420 nan 0.000 0.276 451 P C -0.918 176.198 177.300 -0.307 0.000 1.230 451 P CA -0.205 62.705 63.100 -0.316 0.000 0.776 451 P CB 0.967 32.497 31.700 -0.283 0.000 0.888 452 R N 2.244 122.557 120.500 -0.312 0.000 2.540 452 R HA 0.485 4.827 4.340 0.004 0.000 0.287 452 R C -0.046 176.126 176.300 -0.214 0.000 0.980 452 R CA -0.543 55.383 56.100 -0.289 0.000 0.966 452 R CB 0.854 30.986 30.300 -0.280 0.000 1.106 452 R HN 0.586 nan 8.270 nan 0.000 0.480 453 S N 3.214 118.729 115.700 -0.308 0.000 2.579 453 S HA 0.291 4.763 4.470 0.004 0.000 0.275 453 S C -0.103 174.446 174.600 -0.084 0.000 1.345 453 S CA -0.558 57.457 58.200 -0.308 0.000 1.031 453 S CB 0.305 63.262 63.200 -0.405 0.000 0.892 453 S HN 0.485 nan 8.310 nan 0.000 0.529 454 F N 0.000 119.897 119.950 -0.089 0.000 2.286 454 F HA 0.000 4.529 4.527 0.003 0.000 0.279 454 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 454 F CB 0.000 39.006 39.000 0.010 0.000 1.145 454 F HN 0.000 nan 8.300 nan 0.000 0.574