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_C DATA FIRST_RESID 293 DATA SEQUENCE SPNLRYPIAD VSGGIGMSPN YRFRQSMWIG IVSYSGSGLN WRVQVNSDIF DATA SEQUENCE IVDDYIHICL PAFDGFSIAD GGDLSLNFVT GLLPPLLTGD TEPAFHNDVV DATA SEQUENCE TYGAQTVAIG LSSGGTPQYM SKNLWVEQWQ DGVLRLRVEG GGSITHSNSK DATA SEQUENCE WPAMTVSYPR SF 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 293 S HA 0.000 nan 4.470 nan 0.000 0.327 293 S C 0.000 174.607 174.600 0.012 0.000 1.055 293 S CA 0.000 58.207 58.200 0.012 0.000 1.107 293 S CB 0.000 63.206 63.200 0.010 0.000 0.593 294 P HA 0.048 nan 4.420 nan 0.000 0.219 294 P C 0.726 178.031 177.300 0.008 0.000 1.150 294 P CA 0.684 63.789 63.100 0.008 0.000 0.814 294 P CB -0.019 31.684 31.700 0.006 0.000 0.787 295 N N -0.392 118.312 118.700 0.007 0.000 2.276 295 N HA 0.031 4.772 4.740 0.002 0.000 0.212 295 N C -0.292 175.220 175.510 0.004 0.000 1.127 295 N CA 0.129 53.182 53.050 0.005 0.000 0.834 295 N CB -0.132 38.356 38.487 0.002 0.000 1.014 295 N HN 0.199 nan 8.380 nan 0.000 0.491 296 L N 1.246 122.474 121.223 0.008 0.000 2.287 296 L HA 0.442 4.784 4.340 0.002 0.000 0.287 296 L C -0.080 176.802 176.870 0.021 0.000 1.022 296 L CA -0.786 54.058 54.840 0.008 0.000 0.814 296 L CB 1.442 43.506 42.059 0.008 0.000 1.217 296 L HN -0.175 nan 8.230 nan 0.000 0.420 297 R N 2.855 123.363 120.500 0.013 0.000 2.255 297 R HA 0.224 4.566 4.340 0.002 0.000 0.326 297 R C -0.569 175.754 176.300 0.039 0.000 0.986 297 R CA -0.906 55.216 56.100 0.037 0.000 0.847 297 R CB 1.038 31.353 30.300 0.024 0.000 1.111 297 R HN 0.391 nan 8.270 nan 0.000 0.452 298 Y N 5.611 125.880 120.300 -0.052 0.000 2.960 298 Y HA -0.112 4.439 4.550 0.002 0.000 0.345 298 Y C -0.657 175.158 175.900 -0.142 0.000 1.277 298 Y CA -0.199 57.852 58.100 -0.081 0.000 1.508 298 Y CB 0.549 38.982 38.460 -0.046 0.000 1.317 298 Y HN 0.511 nan 8.280 nan 0.000 0.639 299 P HA -0.056 nan 4.420 nan 0.000 0.239 299 P C -0.293 176.652 177.300 -0.592 0.000 1.184 299 P CA 0.777 63.050 63.100 -1.380 0.000 0.760 299 P CB -0.017 30.638 31.700 -1.741 0.000 0.884 300 I N 0.879 121.255 120.570 -0.323 0.000 2.416 300 I HA 0.392 4.564 4.170 0.002 0.000 0.288 300 I C 0.876 176.959 176.117 -0.057 0.000 1.051 300 I CA -0.674 60.529 61.300 -0.162 0.000 1.375 300 I CB 0.465 38.396 38.000 -0.115 0.000 1.407 300 I HN -0.000 nan 8.210 nan 0.000 0.516 301 A N 5.117 127.922 122.820 -0.024 0.000 2.529 301 A HA 0.484 4.806 4.320 0.002 0.000 0.296 301 A C -1.192 176.403 177.584 0.018 0.000 1.205 301 A CA -0.688 51.364 52.037 0.025 0.000 0.671 301 A CB 0.987 20.034 19.000 0.078 0.000 1.301 301 A HN 0.565 nan 8.150 nan 0.000 0.450 302 D N 0.006 120.422 120.400 0.028 0.000 2.316 302 D HA 0.480 5.121 4.640 0.002 0.000 0.245 302 D C -0.897 175.418 176.300 0.026 0.000 1.171 302 D CA 0.331 54.344 54.000 0.022 0.000 0.856 302 D CB 0.740 41.553 40.800 0.021 0.000 1.090 302 D HN 0.318 nan 8.370 nan 0.000 0.476 303 V N 3.185 123.111 119.914 0.021 0.000 2.487 303 V HA 0.258 4.380 4.120 0.002 0.000 0.298 303 V C 0.201 176.307 176.094 0.019 0.000 1.028 303 V CA -0.949 61.365 62.300 0.024 0.000 0.860 303 V CB 1.379 33.217 31.823 0.025 0.000 0.991 303 V HN 0.849 nan 8.190 nan 0.000 0.427 304 S N 2.747 118.459 115.700 0.019 0.000 3.410 304 S HA -0.189 4.283 4.470 0.002 0.000 0.369 304 S C 1.386 175.993 174.600 0.012 0.000 0.961 304 S CA 1.212 59.421 58.200 0.015 0.000 1.248 304 S CB -1.747 61.462 63.200 0.014 0.000 0.914 304 S HN 2.503 nan 8.310 nan 0.000 0.497 305 G N 0.987 109.794 108.800 0.012 0.000 5.426 305 G HA2 -0.097 3.864 3.960 0.002 0.000 0.297 305 G HA3 -0.097 3.864 3.960 0.002 0.000 0.297 305 G C 0.910 175.815 174.900 0.008 0.000 1.422 305 G CA 0.412 45.517 45.100 0.009 0.000 0.938 305 G HN 2.132 nan 8.290 nan 0.000 0.754 306 G N 0.643 109.448 108.800 0.007 0.000 2.568 306 G HA2 0.352 4.313 3.960 0.002 0.000 0.231 306 G HA3 0.352 4.313 3.960 0.002 0.000 0.231 306 G C 0.479 175.382 174.900 0.004 0.000 1.261 306 G CA 0.207 45.309 45.100 0.005 0.000 0.855 306 G HN 1.017 nan 8.290 nan 0.000 0.576 307 I N 2.302 122.872 120.570 -0.000 0.000 2.578 307 I HA 0.247 4.419 4.170 0.002 0.000 0.286 307 I C 1.256 177.369 176.117 -0.007 0.000 1.126 307 I CA 0.628 61.925 61.300 -0.004 0.000 1.380 307 I CB 0.063 38.057 38.000 -0.010 0.000 1.408 307 I HN 0.567 nan 8.210 nan 0.000 0.532 308 G N 6.243 115.039 108.800 -0.006 0.000 3.243 308 G HA2 0.630 4.592 3.960 0.002 0.000 0.248 308 G HA3 0.630 4.592 3.960 0.002 0.000 0.248 308 G C -1.185 173.705 174.900 -0.018 0.000 1.267 308 G CA -0.748 44.348 45.100 -0.005 0.000 0.906 308 G HN 0.460 nan 8.290 nan 0.000 0.592 309 M N 1.256 120.853 119.600 -0.004 0.000 2.227 309 M HA 0.537 5.019 4.480 0.002 0.000 0.335 309 M C 0.129 176.449 176.300 0.033 0.000 1.053 309 M CA -0.540 54.751 55.300 -0.015 0.000 0.973 309 M CB 1.778 34.389 32.600 0.019 0.000 1.623 309 M HN 0.499 nan 8.290 nan 0.000 0.434 310 S N 5.556 121.266 115.700 0.017 0.000 2.546 310 S HA 0.141 4.613 4.470 0.002 0.000 0.290 310 S C -1.895 172.813 174.600 0.180 0.000 1.262 310 S CA -0.931 57.341 58.200 0.121 0.000 1.083 310 S CB 0.481 63.818 63.200 0.227 0.000 0.859 310 S HN 0.602 nan 8.310 nan 0.000 0.495 311 P HA -0.068 nan 4.420 nan 0.000 0.219 311 P C 0.543 177.951 177.300 0.179 0.000 1.146 311 P CA 1.240 64.432 63.100 0.154 0.000 0.808 311 P CB -0.022 31.753 31.700 0.126 0.000 0.779 312 N N -2.223 116.600 118.700 0.206 0.000 2.381 312 N HA -0.190 4.551 4.740 0.002 0.000 0.182 312 N C 1.552 177.212 175.510 0.249 0.000 1.025 312 N CA 0.502 53.668 53.050 0.193 0.000 0.888 312 N CB -0.587 38.015 38.487 0.192 0.000 0.965 312 N HN 0.233 nan 8.380 nan 0.000 0.438 313 Y N 1.492 121.887 120.300 0.158 0.000 2.314 313 Y HA 0.120 4.671 4.550 0.002 0.000 0.294 313 Y C 1.916 177.846 175.900 0.049 0.000 1.119 313 Y CA 0.991 59.131 58.100 0.066 0.000 1.179 313 Y CB 0.081 38.429 38.460 -0.186 0.000 1.025 313 Y HN -0.134 nan 8.280 nan 0.000 0.541 314 R N -1.077 119.401 120.500 -0.036 0.000 2.057 314 R HA -0.016 4.325 4.340 0.002 0.000 0.229 314 R C -0.448 175.895 176.300 0.071 0.000 1.136 314 R CA 1.217 57.269 56.100 -0.082 0.000 0.952 314 R CB -0.227 30.115 30.300 0.070 0.000 0.848 314 R HN 0.246 nan 8.270 nan 0.000 0.430 315 F N 0.575 120.509 119.950 -0.027 0.000 2.585 315 F HA 0.411 4.939 4.527 0.002 0.000 0.319 315 F C -1.188 174.646 175.800 0.057 0.000 1.165 315 F CA -1.224 56.786 58.000 0.017 0.000 0.949 315 F CB 1.556 40.570 39.000 0.023 0.000 1.218 315 F HN -0.279 nan 8.300 nan 0.000 0.453 316 R N 5.482 125.610 120.500 -0.621 0.000 2.518 316 R HA 0.330 4.671 4.340 0.002 0.000 0.296 316 R C -1.695 174.232 176.300 -0.621 0.000 1.080 316 R CA -0.491 55.325 56.100 -0.473 0.000 0.922 316 R CB 1.576 31.758 30.300 -0.195 0.000 1.184 316 R HN 0.834 nan 8.270 nan 0.000 0.445 317 Q N 2.625 122.071 119.800 -0.589 0.000 2.282 317 Q HA 0.482 4.823 4.340 0.002 0.000 0.260 317 Q C -1.251 174.607 176.000 -0.238 0.000 0.964 317 Q CA -0.284 55.285 55.803 -0.391 0.000 0.880 317 Q CB 2.118 30.751 28.738 -0.176 0.000 1.286 317 Q HN 0.659 nan 8.270 nan 0.000 0.445 318 S N 2.547 118.083 115.700 -0.274 0.000 3.121 318 S HA 0.743 5.214 4.470 0.002 0.000 0.324 318 S C -1.531 172.976 174.600 -0.155 0.000 1.192 318 S CA -0.628 57.472 58.200 -0.167 0.000 0.937 318 S CB 1.421 64.546 63.200 -0.126 0.000 1.336 318 S HN 0.695 nan 8.310 nan 0.000 0.664 319 M N 0.771 120.345 119.600 -0.044 0.000 2.562 319 M HA 0.364 4.846 4.480 0.002 0.000 0.281 319 M C -2.486 173.929 176.300 0.191 0.000 1.195 319 M CA -0.338 54.981 55.300 0.032 0.000 0.888 319 M CB 2.330 34.937 32.600 0.011 0.000 1.731 319 M HN 0.774 nan 8.290 nan 0.000 0.493 320 W N 4.191 125.504 121.300 0.021 0.000 2.957 320 W HA 0.672 5.334 4.660 0.003 0.000 0.336 320 W C -2.128 174.417 176.519 0.044 0.000 1.087 320 W CA -0.518 56.875 57.345 0.080 0.000 1.235 320 W CB 0.947 30.536 29.460 0.215 0.000 1.399 320 W HN 0.377 nan 8.180 nan 0.000 0.480 321 I N 7.281 127.515 120.570 -0.559 0.000 2.833 321 I HA 0.542 4.714 4.170 0.002 0.000 0.286 321 I C 0.576 176.149 176.117 -0.905 0.000 1.287 321 I CA -0.110 60.818 61.300 -0.620 0.000 1.046 321 I CB 0.437 38.269 38.000 -0.280 0.000 1.612 321 I HN 0.523 nan 8.210 nan 0.000 0.585 322 G N 3.384 111.114 108.800 -1.782 0.000 3.212 322 G HA2 0.731 4.692 3.960 0.002 0.000 0.188 322 G HA3 0.731 4.692 3.960 0.002 0.000 0.188 322 G C -0.771 173.663 174.900 -0.775 0.000 1.254 322 G CA -0.447 43.954 45.100 -1.165 0.000 0.957 322 G HN 0.032 nan 8.290 nan 0.000 0.596 323 I N 1.249 121.657 120.570 -0.269 0.000 2.362 323 I HA 0.378 4.549 4.170 0.002 0.000 0.289 323 I C -0.236 175.869 176.117 -0.019 0.000 0.994 323 I CA -0.902 60.310 61.300 -0.147 0.000 1.158 323 I CB 1.008 38.960 38.000 -0.081 0.000 1.315 323 I HN -0.030 nan 8.210 nan 0.000 0.451 324 V N 5.723 125.561 119.914 -0.126 0.000 2.439 324 V HA 0.476 4.598 4.120 0.002 0.000 0.282 324 V C 0.268 176.228 176.094 -0.224 0.000 1.039 324 V CA -0.263 61.934 62.300 -0.173 0.000 0.913 324 V CB 1.605 33.202 31.823 -0.376 0.000 0.983 324 V HN 0.845 nan 8.190 nan 0.000 0.460 325 S N 4.158 119.710 115.700 -0.247 0.000 2.647 325 S HA 0.555 5.027 4.470 0.002 0.000 0.300 325 S C -1.010 173.343 174.600 -0.411 0.000 1.129 325 S CA -0.507 57.513 58.200 -0.300 0.000 1.029 325 S CB 1.228 64.307 63.200 -0.201 0.000 1.007 325 S HN 0.629 nan 8.310 nan 0.000 0.484 326 Y N 2.112 121.879 120.300 -0.888 0.000 2.374 326 Y HA 0.726 5.278 4.550 0.003 0.000 0.322 326 Y C 0.280 175.854 175.900 -0.544 0.000 1.275 326 Y CA 0.023 57.617 58.100 -0.844 0.000 1.307 326 Y CB 1.254 38.856 38.460 -1.429 0.000 1.282 326 Y HN 0.707 nan 8.280 nan 0.000 0.509 327 S N 1.508 116.508 115.700 -1.168 0.000 2.580 327 S HA 0.643 5.114 4.470 0.002 0.000 0.281 327 S C -1.117 173.043 174.600 -0.732 0.000 1.129 327 S CA 0.026 57.807 58.200 -0.699 0.000 0.862 327 S CB 0.733 63.697 63.200 -0.392 0.000 1.090 327 S HN 1.716 nan 8.310 nan 0.000 0.451 328 G N 1.297 109.883 108.800 -0.356 0.000 2.326 328 G HA2 0.429 4.391 3.960 0.002 0.000 0.299 328 G HA3 0.429 4.391 3.960 0.002 0.000 0.299 328 G C -0.050 174.827 174.900 -0.038 0.000 1.643 328 G CA 0.245 45.225 45.100 -0.200 0.000 0.916 328 G HN 1.778 nan 8.290 nan 0.000 0.700 329 S N -0.631 115.065 115.700 -0.007 0.000 3.641 329 S HA 0.060 4.531 4.470 0.002 0.000 0.346 329 S C 2.484 177.109 174.600 0.041 0.000 1.074 329 S CA 2.480 60.700 58.200 0.033 0.000 1.026 329 S CB -1.237 62.006 63.200 0.072 0.000 0.908 329 S HN 2.943 nan 8.310 nan 0.000 0.479 330 G N -0.654 108.155 108.800 0.016 0.000 2.245 330 G HA2 -0.323 3.638 3.960 0.002 0.000 0.264 330 G HA3 -0.323 3.638 3.960 0.002 0.000 0.264 330 G C 0.054 174.987 174.900 0.054 0.000 0.985 330 G CA 0.387 45.502 45.100 0.024 0.000 0.625 330 G HN 0.726 nan 8.290 nan 0.000 0.536 331 L N 1.443 122.726 121.223 0.100 0.000 2.360 331 L HA 0.423 4.764 4.340 0.002 0.000 0.276 331 L C -0.145 176.823 176.870 0.163 0.000 1.121 331 L CA -0.407 54.557 54.840 0.208 0.000 0.845 331 L CB 0.591 42.874 42.059 0.372 0.000 1.143 331 L HN 0.150 nan 8.230 nan 0.000 0.452 332 N N 4.887 123.713 118.700 0.209 0.000 2.260 332 N HA 0.574 5.315 4.740 0.002 0.000 0.293 332 N C -1.485 174.205 175.510 0.301 0.000 1.058 332 N CA -0.477 52.636 53.050 0.105 0.000 0.824 332 N CB 2.815 41.322 38.487 0.034 0.000 1.551 332 N HN 0.626 nan 8.380 nan 0.000 0.475 333 W N 0.259 121.663 121.300 0.174 0.000 3.173 333 W HA 0.419 5.081 4.660 0.004 0.000 0.313 333 W C -1.454 175.157 176.519 0.153 0.000 1.228 333 W CA -0.806 56.656 57.345 0.196 0.000 1.185 333 W CB 0.924 30.614 29.460 0.384 0.000 1.390 333 W HN 0.467 nan 8.180 nan 0.000 0.568 334 R N 0.682 121.446 120.500 0.439 0.000 2.867 334 R HA 0.894 5.236 4.340 0.002 0.000 0.268 334 R C -1.900 174.568 176.300 0.281 0.000 1.014 334 R CA -0.952 55.278 56.100 0.217 0.000 0.946 334 R CB 2.261 32.598 30.300 0.062 0.000 1.208 334 R HN 0.312 nan 8.270 nan 0.000 0.477 335 V N 0.861 120.829 119.914 0.091 0.000 2.851 335 V HA 0.252 4.373 4.120 0.002 0.000 0.307 335 V C -0.702 175.312 176.094 -0.134 0.000 1.129 335 V CA -0.963 61.344 62.300 0.013 0.000 0.932 335 V CB 1.940 33.758 31.823 -0.009 0.000 1.024 335 V HN 0.701 nan 8.190 nan 0.000 0.426 336 Q N 2.220 121.947 119.800 -0.122 0.000 2.267 336 Q HA 0.654 4.995 4.340 0.002 0.000 0.255 336 Q C -1.302 174.558 176.000 -0.233 0.000 0.923 336 Q CA 0.118 55.803 55.803 -0.197 0.000 0.925 336 Q CB 1.844 30.501 28.738 -0.136 0.000 1.195 336 Q HN 0.698 nan 8.270 nan 0.000 0.417 337 V N 4.018 123.718 119.914 -0.356 0.000 3.114 337 V HA 0.470 4.591 4.120 0.002 0.000 0.308 337 V C -1.637 174.269 176.094 -0.313 0.000 1.168 337 V CA -0.784 61.342 62.300 -0.289 0.000 1.015 337 V CB 2.810 34.459 31.823 -0.291 0.000 1.050 337 V HN 0.892 nan 8.190 nan 0.000 0.433 338 N N 2.709 121.321 118.700 -0.146 0.000 2.511 338 N HA 0.649 5.390 4.740 0.002 0.000 0.249 338 N C -1.089 174.430 175.510 0.016 0.000 0.971 338 N CA -0.260 52.734 53.050 -0.093 0.000 0.938 338 N CB 1.658 40.115 38.487 -0.049 0.000 1.131 338 N HN 0.831 nan 8.380 nan 0.000 0.505 339 S N 0.714 116.464 115.700 0.082 0.000 2.536 339 S HA 0.502 4.973 4.470 0.002 0.000 0.298 339 S C -0.743 173.935 174.600 0.130 0.000 1.083 339 S CA -1.037 57.265 58.200 0.171 0.000 0.995 339 S CB 1.961 65.346 63.200 0.309 0.000 1.058 339 S HN 0.211 nan 8.310 nan 0.000 0.488 340 D N 0.873 121.310 120.400 0.061 0.000 2.329 340 D HA 0.478 5.119 4.640 0.002 0.000 0.246 340 D C -0.421 175.726 176.300 -0.256 0.000 1.111 340 D CA 0.005 53.914 54.000 -0.152 0.000 0.941 340 D CB 0.965 41.639 40.800 -0.211 0.000 1.169 340 D HN 0.550 nan 8.370 nan 0.000 0.441 341 I N 1.490 121.739 120.570 -0.536 0.000 2.512 341 I HA 0.246 4.417 4.170 0.002 0.000 0.287 341 I C -1.113 174.619 176.117 -0.642 0.000 1.069 341 I CA -0.637 60.421 61.300 -0.404 0.000 1.056 341 I CB 1.281 39.173 38.000 -0.180 0.000 1.229 341 I HN 0.086 nan 8.210 nan 0.000 0.429 342 F N 6.437 126.416 119.950 0.048 0.000 2.520 342 F HA 0.593 5.122 4.527 0.002 0.000 0.322 342 F C -0.049 175.745 175.800 -0.010 0.000 1.103 342 F CA -0.694 57.316 58.000 0.016 0.000 0.926 342 F CB 1.692 40.812 39.000 0.201 0.000 1.154 342 F HN 0.122 nan 8.300 nan 0.000 0.453 343 I N 4.033 124.626 120.570 0.039 0.000 2.382 343 I HA 0.428 4.599 4.170 0.002 0.000 0.285 343 I C -1.145 174.982 176.117 0.016 0.000 1.007 343 I CA -0.773 60.507 61.300 -0.034 0.000 1.142 343 I CB 1.478 39.407 38.000 -0.118 0.000 1.289 343 I HN 0.217 nan 8.210 nan 0.000 0.453 344 V N 5.971 125.934 119.914 0.082 0.000 2.378 344 V HA 0.372 4.494 4.120 0.002 0.000 0.288 344 V C 0.134 176.170 176.094 -0.096 0.000 1.016 344 V CA -0.467 61.868 62.300 0.059 0.000 0.840 344 V CB 0.981 32.914 31.823 0.183 0.000 0.994 344 V HN 0.832 nan 8.190 nan 0.000 0.431 345 D N 3.051 123.185 120.400 -0.444 0.000 3.685 345 D HA -0.234 4.407 4.640 0.002 0.000 0.152 345 D C 0.476 176.560 176.300 -0.360 0.000 0.966 345 D CA 1.709 55.216 54.000 -0.821 0.000 1.085 345 D CB -0.295 40.349 40.800 -0.261 0.000 0.521 345 D HN 0.690 nan 8.370 nan 0.000 0.543 346 D N 0.322 120.701 120.400 -0.034 0.000 2.358 346 D HA 0.136 4.778 4.640 0.002 0.000 0.224 346 D C -0.065 176.097 176.300 -0.230 0.000 1.123 346 D CA 0.267 54.215 54.000 -0.087 0.000 0.833 346 D CB 0.041 40.754 40.800 -0.145 0.000 0.946 346 D HN 0.253 nan 8.370 nan 0.000 0.505 347 Y N 0.048 120.220 120.300 -0.214 0.000 2.587 347 Y HA 0.518 5.069 4.550 0.003 0.000 0.337 347 Y C 0.042 175.651 175.900 -0.485 0.000 1.065 347 Y CA -1.177 56.718 58.100 -0.341 0.000 1.126 347 Y CB 2.466 40.748 38.460 -0.296 0.000 1.279 347 Y HN -0.225 nan 8.280 nan 0.000 0.489 348 I N 1.842 122.076 120.570 -0.559 0.000 2.533 348 I HA 0.397 4.568 4.170 0.002 0.000 0.290 348 I C -1.537 174.184 176.117 -0.660 0.000 1.056 348 I CA -0.516 60.438 61.300 -0.578 0.000 1.057 348 I CB 1.090 38.705 38.000 -0.642 0.000 1.240 348 I HN 0.640 nan 8.210 nan 0.000 0.423 349 H N 7.910 126.975 119.070 -0.009 0.000 2.489 349 H HA 0.509 5.066 4.556 0.003 0.000 0.343 349 H C -0.901 174.501 175.328 0.124 0.000 1.086 349 H CA -0.555 55.564 56.048 0.119 0.000 1.198 349 H CB 2.205 32.114 29.762 0.245 0.000 1.490 349 H HN 0.481 nan 8.280 nan 0.000 0.504 350 I N 2.892 123.623 120.570 0.268 0.000 2.390 350 I HA 0.150 4.321 4.170 0.002 0.000 0.283 350 I C -0.057 176.241 176.117 0.302 0.000 1.016 350 I CA -0.548 60.902 61.300 0.249 0.000 1.151 350 I CB 0.923 39.093 38.000 0.282 0.000 1.293 350 I HN 0.409 nan 8.210 nan 0.000 0.458 351 C N 7.340 126.813 119.300 0.287 0.000 2.210 351 C HA 0.342 4.804 4.460 0.002 0.000 0.377 351 C C 0.785 175.937 174.990 0.269 0.000 1.037 351 C CA -0.775 58.420 59.018 0.295 0.000 1.405 351 C CB -1.628 26.319 27.740 0.346 0.000 1.802 351 C HN 0.567 nan 8.230 nan 0.000 0.495 352 L N 6.196 127.591 121.223 0.287 0.000 2.410 352 L HA 0.248 4.589 4.340 0.002 0.000 0.273 352 L C -1.475 175.566 176.870 0.284 0.000 1.144 352 L CA -0.837 54.178 54.840 0.292 0.000 0.863 352 L CB 0.483 42.736 42.059 0.323 0.000 1.140 352 L HN 0.334 nan 8.230 nan 0.000 0.463 353 P HA 0.194 nan 4.420 nan 0.000 0.279 353 P C -0.784 176.719 177.300 0.337 0.000 1.276 353 P CA -0.604 62.642 63.100 0.242 0.000 0.801 353 P CB 0.980 32.789 31.700 0.182 0.000 1.127 354 A N 0.803 123.772 122.820 0.248 0.000 2.386 354 A HA 0.554 4.875 4.320 0.002 0.000 0.248 354 A C -0.124 177.629 177.584 0.281 0.000 1.082 354 A CA 0.152 52.312 52.037 0.204 0.000 0.789 354 A CB -0.798 18.269 19.000 0.111 0.000 1.025 354 A HN 0.570 nan 8.150 nan 0.000 0.490 355 F N -0.987 119.047 119.950 0.139 0.000 2.711 355 F HA 0.653 5.181 4.527 0.002 0.000 0.313 355 F C -1.195 174.672 175.800 0.112 0.000 1.141 355 F CA -1.447 56.597 58.000 0.073 0.000 0.941 355 F CB 1.101 40.105 39.000 0.007 0.000 1.349 355 F HN 0.409 nan 8.300 nan 0.000 0.464 356 D N 0.305 120.796 120.400 0.152 0.000 2.198 356 D HA 0.625 5.266 4.640 0.002 0.000 0.247 356 D C -0.209 176.009 176.300 -0.137 0.000 1.010 356 D CA -0.207 53.782 54.000 -0.019 0.000 0.880 356 D CB 2.056 42.792 40.800 -0.107 0.000 1.209 356 D HN 1.002 nan 8.370 nan 0.000 0.451 357 G N -0.113 108.463 108.800 -0.373 0.000 2.975 357 G HA2 0.599 4.560 3.960 0.002 0.000 0.291 357 G HA3 0.599 4.560 3.960 0.002 0.000 0.291 357 G C -1.243 172.853 174.900 -1.338 0.000 1.334 357 G CA -0.553 43.870 45.100 -1.128 0.000 0.843 357 G HN 0.280 nan 8.290 nan 0.000 0.548 358 F N -0.037 119.131 119.950 -1.303 0.000 2.590 358 F HA 0.605 5.133 4.527 0.002 0.000 0.379 358 F C 1.283 176.911 175.800 -0.287 0.000 1.154 358 F CA -0.621 56.977 58.000 -0.670 0.000 1.136 358 F CB 0.279 38.915 39.000 -0.607 0.000 1.601 358 F HN 0.288 nan 8.300 nan 0.000 0.504 359 S N 1.265 117.030 115.700 0.109 0.000 2.554 359 S HA 0.281 4.752 4.470 0.002 0.000 0.290 359 S C -0.404 174.447 174.600 0.417 0.000 1.309 359 S CA -0.052 58.172 58.200 0.040 0.000 1.047 359 S CB -0.448 62.695 63.200 -0.096 0.000 0.828 359 S HN 0.487 nan 8.310 nan 0.000 0.509 360 I N -1.527 119.324 120.570 0.469 0.000 2.722 360 I HA 0.852 5.024 4.170 0.002 0.000 0.295 360 I C -0.261 176.117 176.117 0.434 0.000 1.161 360 I CA -1.355 60.196 61.300 0.418 0.000 1.032 360 I CB 1.746 39.746 38.000 0.000 0.000 1.244 360 I HN 0.609 nan 8.210 nan 0.000 0.421 361 A N 3.608 126.736 122.820 0.512 0.000 2.259 361 A HA 0.282 4.603 4.320 0.002 0.000 0.278 361 A C 0.581 178.319 177.584 0.256 0.000 1.107 361 A CA 0.116 52.342 52.037 0.316 0.000 0.828 361 A CB 0.465 19.611 19.000 0.243 0.000 1.111 361 A HN 0.941 nan 8.150 nan 0.000 0.498 362 D N -0.343 120.157 120.400 0.167 0.000 2.117 362 D HA 0.056 4.698 4.640 0.002 0.000 0.197 362 D C 0.937 177.312 176.300 0.125 0.000 0.987 362 D CA 1.967 56.039 54.000 0.120 0.000 0.829 362 D CB -0.022 40.831 40.800 0.089 0.000 0.961 362 D HN 0.658 nan 8.370 nan 0.000 0.460 363 G N -1.358 107.516 108.800 0.122 0.000 2.487 363 G HA2 0.609 4.570 3.960 0.002 0.000 0.314 363 G HA3 0.609 4.570 3.960 0.002 0.000 0.314 363 G C -0.322 174.627 174.900 0.082 0.000 1.267 363 G CA -0.144 45.011 45.100 0.092 0.000 0.937 363 G HN 0.286 nan 8.290 nan 0.000 0.481 364 G N 0.654 109.496 108.800 0.069 0.000 2.682 364 G HA2 0.633 4.595 3.960 0.002 0.000 0.290 364 G HA3 0.633 4.595 3.960 0.002 0.000 0.290 364 G C -1.869 172.946 174.900 -0.142 0.000 1.425 364 G CA -0.694 44.353 45.100 -0.087 0.000 0.807 364 G HN 0.415 nan 8.290 nan 0.000 0.482 365 D N 0.078 120.276 120.400 -0.337 0.000 2.502 365 D HA 0.430 5.071 4.640 0.002 0.000 0.249 365 D C -1.088 175.078 176.300 -0.223 0.000 1.092 365 D CA -0.292 53.571 54.000 -0.229 0.000 0.839 365 D CB 2.890 43.561 40.800 -0.215 0.000 1.264 365 D HN 0.156 nan 8.370 nan 0.000 0.511 366 L N 1.671 122.845 121.223 -0.082 0.000 2.287 366 L HA 0.325 4.667 4.340 0.002 0.000 0.287 366 L C -0.604 176.189 176.870 -0.128 0.000 1.022 366 L CA -0.175 54.618 54.840 -0.078 0.000 0.814 366 L CB 1.411 43.475 42.059 0.010 0.000 1.217 366 L HN 0.167 nan 8.230 nan 0.000 0.420 367 S N 5.767 121.359 115.700 -0.180 0.000 2.498 367 S HA 0.610 5.082 4.470 0.002 0.000 0.317 367 S C -0.537 173.938 174.600 -0.209 0.000 1.090 367 S CA -0.612 57.478 58.200 -0.183 0.000 1.089 367 S CB 0.998 64.086 63.200 -0.187 0.000 0.997 367 S HN 0.427 nan 8.310 nan 0.000 0.470 368 L N 3.331 124.375 121.223 -0.298 0.000 2.265 368 L HA 0.428 4.769 4.340 0.002 0.000 0.288 368 L C 0.214 176.698 176.870 -0.645 0.000 1.058 368 L CA -0.704 53.827 54.840 -0.515 0.000 0.809 368 L CB 0.354 41.791 42.059 -1.037 0.000 1.179 368 L HN 0.531 nan 8.230 nan 0.000 0.429 369 N N 2.380 120.910 118.700 -0.284 0.000 2.521 369 N HA 0.186 4.927 4.740 0.002 0.000 0.236 369 N C 0.165 175.598 175.510 -0.127 0.000 1.067 369 N CA -0.224 52.718 53.050 -0.180 0.000 0.939 369 N CB 0.348 38.830 38.487 -0.008 0.000 1.201 369 N HN 0.324 nan 8.380 nan 0.000 0.511 370 F N 2.068 121.963 119.950 -0.091 0.000 2.811 370 F HA 0.081 4.609 4.527 0.002 0.000 0.301 370 F C 1.802 177.641 175.800 0.065 0.000 1.151 370 F CA -0.049 57.892 58.000 -0.099 0.000 1.412 370 F CB 0.003 38.914 39.000 -0.149 0.000 1.113 370 F HN 0.359 nan 8.300 nan 0.000 0.579 371 V N -0.713 119.310 119.914 0.181 0.000 2.759 371 V HA -0.134 3.987 4.120 0.002 0.000 0.256 371 V C 0.922 177.114 176.094 0.164 0.000 1.080 371 V CA 1.640 64.019 62.300 0.132 0.000 1.101 371 V CB -1.333 30.520 31.823 0.048 0.000 0.698 371 V HN 0.447 nan 8.190 nan 0.000 0.477 372 T N -3.609 111.088 114.554 0.238 0.000 2.932 372 T HA 0.628 4.979 4.350 0.002 0.000 0.318 372 T C 0.334 175.236 174.700 0.336 0.000 1.265 372 T CA 0.200 62.430 62.100 0.217 0.000 1.036 372 T CB 1.978 70.911 68.868 0.109 0.000 1.209 372 T HN 0.662 nan 8.240 nan 0.000 0.484 373 G N 1.123 110.062 108.800 0.231 0.000 2.255 373 G HA2 -0.125 3.836 3.960 0.002 0.000 0.196 373 G HA3 -0.125 3.836 3.960 0.002 0.000 0.196 373 G C -0.129 174.963 174.900 0.320 0.000 0.998 373 G CA -0.310 44.870 45.100 0.133 0.000 0.656 373 G HN 0.904 nan 8.290 nan 0.000 0.490 374 L N 0.925 122.398 121.223 0.415 0.000 2.436 374 L HA 0.578 4.919 4.340 0.002 0.000 0.265 374 L C 0.548 177.509 176.870 0.150 0.000 1.168 374 L CA -0.849 54.176 54.840 0.310 0.000 0.815 374 L CB 0.809 43.003 42.059 0.225 0.000 1.109 374 L HN 0.070 nan 8.230 nan 0.000 0.462 375 L N 4.913 126.196 121.223 0.100 0.000 2.276 375 L HA 0.371 4.712 4.340 0.002 0.000 0.286 375 L C -1.933 174.952 176.870 0.025 0.000 1.061 375 L CA -1.490 53.379 54.840 0.048 0.000 0.807 375 L CB 0.821 42.896 42.059 0.027 0.000 1.177 375 L HN 0.318 nan 8.230 nan 0.000 0.429 376 P HA 0.074 nan 4.420 nan 0.000 0.266 376 P C -2.275 175.024 177.300 -0.003 0.000 1.195 376 P CA -0.907 62.199 63.100 0.009 0.000 0.768 376 P CB 0.122 31.828 31.700 0.010 0.000 0.838 377 P HA 0.116 nan 4.420 nan 0.000 0.241 377 P C 0.578 177.867 177.300 -0.018 0.000 1.191 377 P CA 0.220 63.310 63.100 -0.016 0.000 0.771 377 P CB 0.192 31.877 31.700 -0.025 0.000 0.929 378 L N 0.308 121.518 121.223 -0.021 0.000 2.593 378 L HA -0.046 4.296 4.340 0.002 0.000 0.287 378 L C 0.368 177.235 176.870 -0.004 0.000 1.243 378 L CA 0.662 55.486 54.840 -0.027 0.000 0.890 378 L CB -0.050 41.990 42.059 -0.032 0.000 1.134 378 L HN -0.026 nan 8.230 nan 0.000 0.502 379 L N 2.587 123.800 121.223 -0.017 0.000 2.342 379 L HA 0.307 4.648 4.340 0.002 0.000 0.271 379 L C 1.273 178.155 176.870 0.020 0.000 1.008 379 L CA -0.680 54.166 54.840 0.010 0.000 0.818 379 L CB 1.755 43.815 42.059 0.001 0.000 1.296 379 L HN 0.563 nan 8.230 nan 0.000 0.427 380 T N 0.893 115.496 114.554 0.081 0.000 2.803 380 T HA -0.149 4.203 4.350 0.002 0.000 0.269 380 T C 1.747 176.557 174.700 0.183 0.000 1.052 380 T CA 1.715 63.907 62.100 0.153 0.000 1.136 380 T CB -0.153 68.838 68.868 0.203 0.000 0.864 380 T HN 0.943 nan 8.240 nan 0.000 0.467 381 G N 1.385 110.254 108.800 0.116 0.000 2.448 381 G HA2 -0.193 3.768 3.960 0.002 0.000 0.219 381 G HA3 -0.193 3.768 3.960 0.002 0.000 0.219 381 G C 1.260 176.099 174.900 -0.103 0.000 1.127 381 G CA 0.589 45.726 45.100 0.062 0.000 0.766 381 G HN 0.397 nan 8.290 nan 0.000 0.552 382 D N 0.284 120.620 120.400 -0.106 0.000 2.310 382 D HA -0.089 4.552 4.640 0.002 0.000 0.212 382 D C 2.615 178.741 176.300 -0.289 0.000 0.965 382 D CA 1.506 55.402 54.000 -0.173 0.000 0.879 382 D CB -0.064 40.652 40.800 -0.140 0.000 0.921 382 D HN 0.511 nan 8.370 nan 0.000 0.510 383 T N -2.064 112.293 114.554 -0.328 0.000 3.144 383 T HA 0.017 4.368 4.350 0.002 0.000 0.249 383 T C 0.626 174.882 174.700 -0.740 0.000 1.089 383 T CA -0.396 61.424 62.100 -0.466 0.000 0.989 383 T CB 0.178 68.707 68.868 -0.565 0.000 0.992 383 T HN 0.019 nan 8.240 nan 0.000 0.540 384 E N 2.574 122.185 120.200 -0.982 0.000 2.290 384 E HA 0.238 4.590 4.350 0.002 0.000 0.277 384 E C -2.591 173.511 176.600 -0.831 0.000 1.035 384 E CA -2.413 53.065 56.400 -1.537 0.000 0.873 384 E CB 0.689 29.697 29.700 -1.153 0.000 1.029 384 E HN 0.205 nan 8.360 nan 0.000 0.419 385 P HA 0.006 nan 4.420 nan 0.000 0.272 385 P C -0.249 176.549 177.300 -0.837 0.000 1.223 385 P CA 0.111 62.725 63.100 -0.810 0.000 0.784 385 P CB 0.957 31.786 31.700 -1.451 0.000 0.923 386 A N 2.655 125.017 122.820 -0.764 0.000 1.978 386 A HA -0.167 4.154 4.320 0.002 0.000 0.220 386 A C 1.254 178.384 177.584 -0.757 0.000 1.170 386 A CA 1.557 53.255 52.037 -0.565 0.000 0.636 386 A CB -1.484 17.351 19.000 -0.275 0.000 0.810 386 A HN 0.675 nan 8.150 nan 0.000 0.448 387 F N -1.661 118.038 119.950 -0.418 0.000 2.696 387 F HA 0.329 4.857 4.527 0.003 0.000 0.296 387 F C 0.881 176.505 175.800 -0.293 0.000 1.181 387 F CA -0.862 56.919 58.000 -0.364 0.000 1.411 387 F CB -1.295 37.603 39.000 -0.171 0.000 1.014 387 F HN 0.283 nan 8.300 nan 0.000 0.512 388 H N 1.067 120.040 119.070 -0.162 0.000 1.452 388 H HA -0.336 4.220 4.556 0.001 0.000 0.090 388 H C 1.125 176.516 175.328 0.105 0.000 1.026 388 H CA 1.742 57.741 56.048 -0.082 0.000 1.901 388 H CB -1.409 28.351 29.762 -0.003 0.000 2.257 388 H HN 0.551 nan 8.280 nan 0.000 0.961 389 N N 3.232 122.157 118.700 0.375 0.000 2.234 389 N HA 0.009 4.750 4.740 0.002 0.000 0.227 389 N C -0.677 175.001 175.510 0.279 0.000 1.151 389 N CA -0.070 53.193 53.050 0.356 0.000 0.865 389 N CB 0.475 39.147 38.487 0.309 0.000 1.066 389 N HN 0.284 nan 8.380 nan 0.000 0.515 390 D N 0.909 121.485 120.400 0.294 0.000 2.362 390 D HA 0.055 4.696 4.640 0.002 0.000 0.238 390 D C 0.139 176.517 176.300 0.130 0.000 1.212 390 D CA 0.019 54.123 54.000 0.172 0.000 0.902 390 D CB 1.995 42.867 40.800 0.120 0.000 1.180 390 D HN -0.154 nan 8.370 nan 0.000 0.445 391 V N 1.326 121.275 119.914 0.058 0.000 2.465 391 V HA 0.312 4.433 4.120 0.002 0.000 0.279 391 V C 0.752 176.819 176.094 -0.045 0.000 1.045 391 V CA -0.278 62.049 62.300 0.045 0.000 0.938 391 V CB 1.255 33.111 31.823 0.056 0.000 0.986 391 V HN 0.427 nan 8.190 nan 0.000 0.467 392 V N 2.616 122.493 119.914 -0.062 0.000 3.119 392 V HA 0.751 4.873 4.120 0.002 0.000 0.309 392 V C -0.104 175.962 176.094 -0.047 0.000 1.304 392 V CA -0.535 61.668 62.300 -0.162 0.000 1.057 392 V CB 2.281 33.815 31.823 -0.482 0.000 1.150 392 V HN 0.657 nan 8.190 nan 0.000 0.474 393 T N 0.432 114.897 114.554 -0.149 0.000 3.748 393 T HA 0.293 4.645 4.350 0.002 0.000 0.281 393 T C -0.781 173.819 174.700 -0.168 0.000 0.977 393 T CA 0.075 61.934 62.100 -0.403 0.000 1.056 393 T CB -0.693 67.775 68.868 -0.667 0.000 1.138 393 T HN 0.713 nan 8.240 nan 0.000 0.498 394 Y N 1.665 121.941 120.300 -0.040 0.000 2.336 394 Y HA 0.429 4.979 4.550 0.001 0.000 0.331 394 Y C 1.276 177.300 175.900 0.207 0.000 1.211 394 Y CA 0.961 59.097 58.100 0.060 0.000 1.346 394 Y CB 0.503 39.014 38.460 0.085 0.000 1.271 394 Y HN 0.509 nan 8.280 nan 0.000 0.538 395 G N 3.444 111.847 108.800 -0.662 0.000 2.258 395 G HA2 -0.242 3.719 3.960 0.002 0.000 0.274 395 G HA3 -0.242 3.719 3.960 0.002 0.000 0.274 395 G C 0.167 175.114 174.900 0.079 0.000 1.021 395 G CA 0.137 45.102 45.100 -0.225 0.000 0.798 395 G HN 1.229 nan 8.290 nan 0.000 0.507 396 A N -0.240 122.623 122.820 0.071 0.000 2.548 396 A HA 0.530 4.851 4.320 0.002 0.000 0.247 396 A C 0.677 178.354 177.584 0.154 0.000 1.067 396 A CA 1.320 53.481 52.037 0.207 0.000 0.757 396 A CB 0.133 19.164 19.000 0.051 0.000 0.996 396 A HN 1.558 nan 8.150 nan 0.000 0.504 397 Q N 0.915 120.843 119.800 0.214 0.000 2.511 397 Q HA 0.653 4.995 4.340 0.002 0.000 0.289 397 Q C -1.078 175.018 176.000 0.158 0.000 1.021 397 Q CA -0.901 54.994 55.803 0.154 0.000 0.785 397 Q CB 1.221 30.049 28.738 0.149 0.000 1.472 397 Q HN 0.401 nan 8.270 nan 0.000 0.411 398 T N 1.018 115.641 114.554 0.115 0.000 2.837 398 T HA 0.524 4.875 4.350 0.002 0.000 0.285 398 T C -1.183 173.571 174.700 0.089 0.000 0.984 398 T CA -0.540 61.619 62.100 0.098 0.000 1.049 398 T CB 1.327 70.236 68.868 0.068 0.000 0.947 398 T HN 0.411 nan 8.240 nan 0.000 0.472 399 V N 2.548 122.510 119.914 0.080 0.000 2.612 399 V HA 0.746 4.868 4.120 0.002 0.000 0.301 399 V C -0.791 175.316 176.094 0.021 0.000 1.059 399 V CA -0.798 61.545 62.300 0.071 0.000 0.886 399 V CB 1.400 33.294 31.823 0.119 0.000 1.007 399 V HN 1.084 nan 8.190 nan 0.000 0.426 400 A N 7.826 130.656 122.820 0.016 0.000 2.328 400 A HA 0.837 5.158 4.320 0.002 0.000 0.284 400 A C -0.513 177.069 177.584 -0.003 0.000 1.160 400 A CA -0.346 51.699 52.037 0.014 0.000 0.818 400 A CB 0.272 19.295 19.000 0.038 0.000 1.087 400 A HN 0.843 nan 8.150 nan 0.000 0.504 401 I N 2.096 122.594 120.570 -0.120 0.000 2.465 401 I HA 0.446 4.618 4.170 0.002 0.000 0.291 401 I C 0.800 176.662 176.117 -0.425 0.000 1.014 401 I CA -0.612 60.478 61.300 -0.349 0.000 1.093 401 I CB 2.271 39.824 38.000 -0.746 0.000 1.267 401 I HN 0.709 nan 8.210 nan 0.000 0.431 402 G N 6.890 115.313 108.800 -0.628 0.000 2.339 402 G HA2 0.621 4.583 3.960 0.002 0.000 0.287 402 G HA3 0.621 4.583 3.960 0.002 0.000 0.287 402 G C -0.697 173.791 174.900 -0.688 0.000 1.163 402 G CA -0.396 44.020 45.100 -1.140 0.000 0.872 402 G HN 0.434 nan 8.290 nan 0.000 0.464 403 L N 2.520 123.387 121.223 -0.595 0.000 2.333 403 L HA 0.645 4.987 4.340 0.002 0.000 0.280 403 L C 0.303 177.007 176.870 -0.276 0.000 1.004 403 L CA -0.691 53.882 54.840 -0.446 0.000 0.820 403 L CB 1.913 43.610 42.059 -0.602 0.000 1.247 403 L HN 0.695 nan 8.230 nan 0.000 0.416 404 S N 0.462 116.074 115.700 -0.147 0.000 2.651 404 S HA 0.556 5.027 4.470 0.002 0.000 0.279 404 S C -0.293 174.304 174.600 -0.005 0.000 1.148 404 S CA -0.698 57.452 58.200 -0.083 0.000 0.837 404 S CB 2.075 65.211 63.200 -0.107 0.000 1.138 404 S HN 0.376 nan 8.310 nan 0.000 0.478 405 S N 0.299 115.994 115.700 -0.008 0.000 2.592 405 S HA 0.620 5.092 4.470 0.002 0.000 0.243 405 S C 1.100 175.697 174.600 -0.005 0.000 1.160 405 S CA -0.133 58.070 58.200 0.006 0.000 1.145 405 S CB -0.057 63.149 63.200 0.009 0.000 0.909 405 S HN 1.687 nan 8.310 nan 0.000 0.487 406 G N 1.383 110.174 108.800 -0.015 0.000 2.659 406 G HA2 -0.242 3.719 3.960 0.002 0.000 0.212 406 G HA3 -0.242 3.719 3.960 0.002 0.000 0.212 406 G C 0.750 175.638 174.900 -0.021 0.000 1.226 406 G CA -0.034 45.057 45.100 -0.014 0.000 0.739 406 G HN 0.763 nan 8.290 nan 0.000 0.528 407 G N 0.060 108.848 108.800 -0.019 0.000 2.913 407 G HA2 0.379 4.340 3.960 0.002 0.000 0.145 407 G HA3 0.379 4.340 3.960 0.002 0.000 0.145 407 G C 0.693 175.576 174.900 -0.028 0.000 1.801 407 G CA 1.508 46.596 45.100 -0.019 0.000 1.033 407 G HN 1.322 nan 8.290 nan 0.000 0.495 408 T N 1.685 116.223 114.554 -0.026 0.000 2.832 408 T HA 0.502 4.854 4.350 0.002 0.000 0.296 408 T C -2.372 172.290 174.700 -0.064 0.000 0.968 408 T CA -1.181 60.901 62.100 -0.029 0.000 1.107 408 T CB 0.884 69.745 68.868 -0.011 0.000 0.916 408 T HN 0.102 nan 8.240 nan 0.000 0.517 409 P HA 0.291 nan 4.420 nan 0.000 0.280 409 P C -1.153 176.000 177.300 -0.245 0.000 1.244 409 P CA -0.371 62.584 63.100 -0.242 0.000 0.784 409 P CB 0.476 31.963 31.700 -0.355 0.000 0.913 410 Q N 2.333 121.943 119.800 -0.316 0.000 2.333 410 Q HA 0.323 4.664 4.340 0.002 0.000 0.268 410 Q C -1.286 174.512 176.000 -0.337 0.000 1.007 410 Q CA -0.696 54.989 55.803 -0.197 0.000 0.810 410 Q CB 0.579 29.242 28.738 -0.125 0.000 1.264 410 Q HN 0.363 nan 8.270 nan 0.000 0.452 411 Y N 3.105 123.338 120.300 -0.111 0.000 2.359 411 Y HA 0.251 4.802 4.550 0.002 0.000 0.334 411 Y C 0.183 176.008 175.900 -0.125 0.000 1.058 411 Y CA -0.321 57.700 58.100 -0.132 0.000 1.244 411 Y CB 0.793 39.188 38.460 -0.107 0.000 1.187 411 Y HN 0.418 nan 8.280 nan 0.000 0.510 412 M N 2.084 121.646 119.600 -0.064 0.000 2.336 412 M HA 0.286 4.767 4.480 0.002 0.000 0.342 412 M C -0.339 175.934 176.300 -0.044 0.000 1.128 412 M CA -0.746 54.510 55.300 -0.074 0.000 1.016 412 M CB 1.589 34.100 32.600 -0.148 0.000 1.665 412 M HN 0.434 nan 8.290 nan 0.000 0.445 413 S N 3.622 119.312 115.700 -0.016 0.000 2.400 413 S HA 0.361 4.833 4.470 0.002 0.000 0.295 413 S C 0.065 174.666 174.600 0.000 0.000 1.113 413 S CA -0.588 57.612 58.200 -0.000 0.000 1.064 413 S CB 0.358 63.566 63.200 0.013 0.000 0.990 413 S HN 0.401 nan 8.310 nan 0.000 0.502 414 K N 2.516 122.912 120.400 -0.006 0.000 2.166 414 K HA 0.335 4.657 4.320 0.002 0.000 0.245 414 K C -0.256 176.384 176.600 0.067 0.000 0.967 414 K CA -0.751 55.545 56.287 0.014 0.000 0.863 414 K CB 1.534 34.014 32.500 -0.034 0.000 1.107 414 K HN 0.480 nan 8.250 nan 0.000 0.436 415 N N 1.986 120.750 118.700 0.107 0.000 2.438 415 N HA 0.392 5.133 4.740 0.002 0.000 0.282 415 N C -1.479 174.116 175.510 0.141 0.000 1.037 415 N CA -0.426 52.742 53.050 0.196 0.000 0.942 415 N CB 0.794 39.472 38.487 0.319 0.000 1.136 415 N HN 0.379 nan 8.380 nan 0.000 0.481 416 L N 3.900 125.243 121.223 0.199 0.000 2.409 416 L HA 0.752 5.093 4.340 0.002 0.000 0.262 416 L C -1.933 175.102 176.870 0.275 0.000 0.992 416 L CA -0.572 54.301 54.840 0.055 0.000 0.817 416 L CB 1.239 43.364 42.059 0.110 0.000 1.350 416 L HN 0.827 nan 8.230 nan 0.000 0.411 417 W N 2.496 123.878 121.300 0.137 0.000 3.066 417 W HA 0.623 5.284 4.660 0.001 0.000 0.330 417 W C -2.155 174.455 176.519 0.151 0.000 1.253 417 W CA -1.185 56.239 57.345 0.132 0.000 1.187 417 W CB 0.388 29.900 29.460 0.087 0.000 1.434 417 W HN 0.244 nan 8.180 nan 0.000 0.572 418 V N 2.484 122.696 119.914 0.497 0.000 2.439 418 V HA 0.019 4.140 4.120 0.002 0.000 0.271 418 V C 0.822 177.185 176.094 0.448 0.000 1.040 418 V CA 0.811 63.329 62.300 0.364 0.000 1.002 418 V CB 0.734 32.779 31.823 0.370 0.000 1.000 418 V HN 0.845 nan 8.190 nan 0.000 0.477 419 E N 4.176 124.553 120.200 0.295 0.000 2.079 419 E HA 0.095 4.447 4.350 0.002 0.000 0.191 419 E C 0.722 177.446 176.600 0.207 0.000 0.961 419 E CA 0.373 56.961 56.400 0.313 0.000 0.823 419 E CB 0.432 30.249 29.700 0.195 0.000 0.789 419 E HN 0.750 nan 8.360 nan 0.000 0.459 420 Q N -0.925 118.978 119.800 0.172 0.000 2.545 420 Q HA 0.195 4.537 4.340 0.002 0.000 0.273 420 Q C -2.223 173.901 176.000 0.206 0.000 0.975 420 Q CA -0.719 55.203 55.803 0.197 0.000 0.876 420 Q CB 0.916 29.735 28.738 0.136 0.000 1.472 420 Q HN 0.251 nan 8.270 nan 0.000 0.389 421 W N 4.087 125.417 121.300 0.051 0.000 2.411 421 W HA 0.514 5.174 4.660 0.000 0.000 0.317 421 W C -1.317 175.217 176.519 0.024 0.000 1.030 421 W CA -0.239 57.111 57.345 0.008 0.000 1.239 421 W CB 1.393 30.825 29.460 -0.048 0.000 1.304 421 W HN 0.619 nan 8.180 nan 0.000 0.437 422 Q N 5.243 124.784 119.800 -0.432 0.000 2.271 422 Q HA 0.183 4.524 4.340 0.002 0.000 0.268 422 Q C -0.780 174.815 176.000 -0.676 0.000 1.021 422 Q CA -0.460 55.100 55.803 -0.404 0.000 0.802 422 Q CB 1.416 30.067 28.738 -0.145 0.000 1.282 422 Q HN 0.561 nan 8.270 nan 0.000 0.431 423 D N 3.282 123.286 120.400 -0.660 0.000 2.697 423 D HA -0.198 4.443 4.640 0.002 0.000 0.238 423 D C 0.646 176.584 176.300 -0.603 0.000 1.152 423 D CA 1.786 55.500 54.000 -0.477 0.000 0.666 423 D CB -1.277 39.373 40.800 -0.250 0.000 1.037 423 D HN 1.112 nan 8.370 nan 0.000 0.423 424 G N -1.918 106.207 108.800 -1.125 0.000 2.168 424 G HA2 -0.308 3.654 3.960 0.002 0.000 0.263 424 G HA3 -0.308 3.654 3.960 0.002 0.000 0.263 424 G C 0.345 174.974 174.900 -0.452 0.000 0.977 424 G CA 0.393 45.183 45.100 -0.517 0.000 0.659 424 G HN 0.704 nan 8.290 nan 0.000 0.533 425 V N 1.322 120.785 119.914 -0.751 0.000 2.350 425 V HA 0.595 4.716 4.120 0.002 0.000 0.285 425 V C 0.177 176.006 176.094 -0.442 0.000 1.014 425 V CA -0.898 61.127 62.300 -0.459 0.000 0.831 425 V CB 1.522 33.147 31.823 -0.331 0.000 1.000 425 V HN 0.399 nan 8.190 nan 0.000 0.433 426 L N 6.204 127.312 121.223 -0.192 0.000 2.313 426 L HA 0.503 4.844 4.340 0.002 0.000 0.282 426 L C 0.137 176.975 176.870 -0.053 0.000 1.092 426 L CA 0.257 55.125 54.840 0.047 0.000 0.831 426 L CB 0.620 42.885 42.059 0.344 0.000 1.159 426 L HN 0.671 nan 8.230 nan 0.000 0.442 427 R N 6.078 126.565 120.500 -0.022 0.000 2.310 427 R HA 0.572 4.914 4.340 0.002 0.000 0.324 427 R C -1.560 174.730 176.300 -0.018 0.000 0.955 427 R CA -0.633 55.437 56.100 -0.050 0.000 0.830 427 R CB 0.687 30.947 30.300 -0.066 0.000 1.154 427 R HN 0.752 nan 8.270 nan 0.000 0.458 428 L N 3.822 125.019 121.223 -0.044 0.000 2.309 428 L HA 0.555 4.896 4.340 0.002 0.000 0.282 428 L C 0.123 176.874 176.870 -0.198 0.000 1.036 428 L CA -1.183 53.614 54.840 -0.072 0.000 0.806 428 L CB 1.387 43.449 42.059 0.005 0.000 1.220 428 L HN 0.419 nan 8.230 nan 0.000 0.429 429 R N 1.987 122.198 120.500 -0.481 0.000 2.357 429 R HA 0.547 4.889 4.340 0.002 0.000 0.296 429 R C -1.255 174.647 176.300 -0.663 0.000 1.052 429 R CA -0.298 55.419 56.100 -0.638 0.000 0.988 429 R CB 1.215 30.910 30.300 -1.010 0.000 1.025 429 R HN 0.435 nan 8.270 nan 0.000 0.469 430 V N 5.951 125.687 119.914 -0.298 0.000 2.398 430 V HA 0.361 4.482 4.120 0.002 0.000 0.282 430 V C -0.643 175.435 176.094 -0.027 0.000 1.014 430 V CA -0.535 61.705 62.300 -0.099 0.000 0.838 430 V CB 0.832 32.782 31.823 0.211 0.000 1.018 430 V HN 0.969 nan 8.190 nan 0.000 0.432 431 E N 3.246 123.407 120.200 -0.065 0.000 2.460 431 E HA 0.871 5.223 4.350 0.002 0.000 0.277 431 E C 0.109 176.756 176.600 0.079 0.000 1.010 431 E CA -0.529 55.894 56.400 0.038 0.000 0.838 431 E CB 2.253 31.988 29.700 0.057 0.000 1.448 431 E HN 1.075 nan 8.360 nan 0.000 0.462 432 G N -1.101 107.751 108.800 0.086 0.000 2.760 432 G HA2 0.200 4.161 3.960 0.002 0.000 0.246 432 G HA3 0.200 4.161 3.960 0.002 0.000 0.246 432 G C 0.750 175.678 174.900 0.047 0.000 1.359 432 G CA 0.436 45.585 45.100 0.082 0.000 0.861 432 G HN 1.872 nan 8.290 nan 0.000 0.541 433 G N -1.351 107.473 108.800 0.040 0.000 2.159 433 G HA2 0.449 4.410 3.960 0.002 0.000 0.256 433 G HA3 0.449 4.410 3.960 0.002 0.000 0.256 433 G C 1.831 176.732 174.900 0.001 0.000 0.977 433 G CA 0.729 45.838 45.100 0.015 0.000 0.652 433 G HN 3.274 nan 8.290 nan 0.000 0.531 434 G N -1.579 107.229 108.800 0.013 0.000 2.894 434 G HA2 0.317 4.278 3.960 0.002 0.000 0.247 434 G HA3 0.317 4.278 3.960 0.002 0.000 0.247 434 G C -0.013 174.882 174.900 -0.008 0.000 1.442 434 G CA 0.903 46.008 45.100 0.008 0.000 0.897 434 G HN 2.104 nan 8.290 nan 0.000 0.550 435 S N -1.569 114.130 115.700 -0.003 0.000 2.656 435 S HA 0.841 5.312 4.470 0.002 0.000 0.273 435 S C -0.425 174.174 174.600 -0.002 0.000 1.168 435 S CA 0.161 58.352 58.200 -0.015 0.000 0.817 435 S CB 1.342 64.560 63.200 0.030 0.000 1.146 435 S HN 1.999 nan 8.310 nan 0.000 0.475 436 I N -0.629 119.943 120.570 0.002 0.000 3.195 436 I HA 0.666 4.837 4.170 0.002 0.000 0.313 436 I C -0.550 175.653 176.117 0.144 0.000 1.237 436 I CA -1.011 60.309 61.300 0.034 0.000 0.963 436 I CB 1.821 39.814 38.000 -0.012 0.000 1.278 436 I HN 0.588 nan 8.210 nan 0.000 0.460 437 T N 1.458 116.088 114.554 0.126 0.000 2.884 437 T HA 0.558 4.909 4.350 0.002 0.000 0.298 437 T C -0.305 174.520 174.700 0.208 0.000 0.998 437 T CA -0.141 62.050 62.100 0.152 0.000 1.124 437 T CB 0.094 68.997 68.868 0.059 0.000 0.931 437 T HN 0.933 nan 8.240 nan 0.000 0.531 438 H N -0.309 118.753 119.070 -0.013 0.000 2.932 438 H HA 0.505 5.062 4.556 0.002 0.000 0.307 438 H C -0.229 175.097 175.328 -0.003 0.000 1.391 438 H CA -0.621 55.410 56.048 -0.028 0.000 1.130 438 H CB 0.751 30.475 29.762 -0.064 0.000 1.836 438 H HN 0.595 nan 8.280 nan 0.000 0.522 439 S N -0.049 115.615 115.700 -0.060 0.000 2.628 439 S HA 0.255 4.727 4.470 0.002 0.000 0.246 439 S C -0.103 174.522 174.600 0.041 0.000 1.062 439 S CA -0.340 57.824 58.200 -0.059 0.000 1.028 439 S CB 0.324 63.521 63.200 -0.005 0.000 0.985 439 S HN 0.548 nan 8.310 nan 0.000 0.551 440 N N 1.946 120.677 118.700 0.052 0.000 2.240 440 N HA 0.585 5.326 4.740 0.002 0.000 0.302 440 N C -1.576 173.908 175.510 -0.045 0.000 1.106 440 N CA -0.195 52.828 53.050 -0.045 0.000 0.778 440 N CB 2.237 40.672 38.487 -0.088 0.000 1.431 440 N HN 0.415 nan 8.380 nan 0.000 0.479 441 S N -0.490 115.106 115.700 -0.175 0.000 2.571 441 S HA 0.419 4.891 4.470 0.002 0.000 0.284 441 S C -0.855 173.601 174.600 -0.240 0.000 1.128 441 S CA -0.920 57.135 58.200 -0.242 0.000 0.970 441 S CB 2.230 65.305 63.200 -0.209 0.000 1.039 441 S HN 0.495 nan 8.310 nan 0.000 0.485 442 K N 2.874 123.075 120.400 -0.332 0.000 2.265 442 K HA 0.477 4.799 4.320 0.002 0.000 0.267 442 K C -1.614 174.808 176.600 -0.297 0.000 0.994 442 K CA -0.559 55.602 56.287 -0.209 0.000 0.860 442 K CB 0.674 33.079 32.500 -0.159 0.000 1.099 442 K HN 0.703 nan 8.250 nan 0.000 0.448 443 W N 5.333 126.352 121.300 -0.469 0.000 2.512 443 W HA 0.382 5.043 4.660 0.001 0.000 0.335 443 W C -2.027 174.289 176.519 -0.339 0.000 1.088 443 W CA -2.028 55.002 57.345 -0.525 0.000 1.236 443 W CB 0.776 29.523 29.460 -1.190 0.000 1.307 443 W HN 0.475 nan 8.180 nan 0.000 0.567 444 P HA 0.401 nan 4.420 nan 0.000 0.281 444 P C -0.921 176.474 177.300 0.159 0.000 1.281 444 P CA -0.492 62.664 63.100 0.094 0.000 0.811 444 P CB 0.952 32.704 31.700 0.087 0.000 1.154 445 A N 1.748 124.661 122.820 0.155 0.000 2.454 445 A HA 0.499 4.820 4.320 0.002 0.000 0.260 445 A C 0.269 177.978 177.584 0.207 0.000 1.106 445 A CA -0.008 52.148 52.037 0.198 0.000 0.780 445 A CB -0.713 18.381 19.000 0.158 0.000 1.044 445 A HN 0.474 nan 8.150 nan 0.000 0.498 446 M N 1.756 121.511 119.600 0.258 0.000 2.457 446 M HA 0.385 4.866 4.480 0.002 0.000 0.300 446 M C -0.643 175.813 176.300 0.259 0.000 1.141 446 M CA -0.187 55.263 55.300 0.251 0.000 0.901 446 M CB 2.665 35.439 32.600 0.291 0.000 1.687 446 M HN 0.514 nan 8.290 nan 0.000 0.449 447 T N 2.245 116.944 114.554 0.242 0.000 2.770 447 T HA 0.585 4.937 4.350 0.002 0.000 0.283 447 T C -0.598 174.283 174.700 0.301 0.000 0.988 447 T CA -0.546 61.716 62.100 0.269 0.000 0.957 447 T CB 1.226 70.233 68.868 0.233 0.000 0.930 447 T HN 0.397 nan 8.240 nan 0.000 0.443 448 V N 3.629 123.746 119.914 0.339 0.000 2.435 448 V HA 0.650 4.771 4.120 0.002 0.000 0.290 448 V C -0.027 176.321 176.094 0.424 0.000 1.030 448 V CA -0.514 62.017 62.300 0.385 0.000 0.881 448 V CB 1.781 33.834 31.823 0.385 0.000 0.983 448 V HN 0.988 nan 8.190 nan 0.000 0.445 449 S N 3.509 119.505 115.700 0.494 0.000 2.667 449 S HA 0.989 5.460 4.470 0.002 0.000 0.292 449 S C -1.280 173.690 174.600 0.615 0.000 1.126 449 S CA -0.748 57.686 58.200 0.389 0.000 0.881 449 S CB 2.192 65.691 63.200 0.499 0.000 1.132 449 S HN 0.903 nan 8.310 nan 0.000 0.492 450 Y N -3.196 117.200 120.300 0.160 0.000 2.721 450 Y HA 0.457 5.009 4.550 0.003 0.000 0.357 450 Y C -3.738 171.914 175.900 -0.413 0.000 1.183 450 Y CA -2.018 55.972 58.100 -0.184 0.000 1.231 450 Y CB -0.457 37.859 38.460 -0.240 0.000 1.390 450 Y HN 0.379 nan 8.280 nan 0.000 0.488 451 P HA 0.106 nan 4.420 nan 0.000 0.264 451 P C -0.688 176.324 177.300 -0.480 0.000 1.183 451 P CA 0.160 62.899 63.100 -0.602 0.000 0.763 451 P CB 0.534 31.966 31.700 -0.447 0.000 0.807 452 R N 2.540 122.785 120.500 -0.426 0.000 2.540 452 R HA 0.461 4.803 4.340 0.002 0.000 0.287 452 R C 0.037 176.234 176.300 -0.173 0.000 0.980 452 R CA -0.612 55.278 56.100 -0.352 0.000 0.966 452 R CB 0.839 30.932 30.300 -0.344 0.000 1.106 452 R HN 0.400 nan 8.270 nan 0.000 0.480 453 S N 2.675 118.238 115.700 -0.229 0.000 2.572 453 S HA 0.334 4.805 4.470 0.002 0.000 0.279 453 S C -0.598 174.039 174.600 0.062 0.000 1.341 453 S CA -0.413 57.697 58.200 -0.150 0.000 1.043 453 S CB 0.178 63.227 63.200 -0.251 0.000 0.887 453 S HN 0.406 nan 8.310 nan 0.000 0.516 454 F N 0.000 119.898 119.950 -0.087 0.000 2.286 454 F HA 0.000 4.529 4.527 0.003 0.000 0.279 454 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 454 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 454 F HN 0.000 nan 8.300 nan 0.000 0.574