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 3pmi_1_C DATA FIRST_RESID 409 DATA SEQUENCE SFEVGXLVWH KHKKYPFWPA VVKSVRQRDK KASVLYIEGH XNPKXKGFTV DATA SEQUENCE SLKSLKHFDC KEKQTLLNQA REDFNQDIGW CVSLITDYRV RLGCGSFAGS DATA SEQUENCE FLEYYAADIS YPVRKSIQQD V 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 409 S HA 0.000 nan 4.470 nan 0.000 0.327 409 S C 0.000 174.528 174.600 -0.120 0.000 1.055 409 S CA 0.000 58.121 58.200 -0.132 0.000 1.107 409 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 410 F N 3.062 123.110 119.950 0.163 0.000 2.404 410 F HA 0.613 5.140 4.527 0.000 0.000 0.345 410 F C 0.998 176.854 175.800 0.092 0.000 1.110 410 F CA -0.232 57.845 58.000 0.128 0.000 1.130 410 F CB 1.341 40.353 39.000 0.019 0.000 1.129 410 F HN 0.518 nan 8.300 nan 0.000 0.500 411 E N 1.118 121.486 120.200 0.281 0.000 2.343 411 E HA 0.386 4.736 4.350 0.000 0.000 0.270 411 E C -1.232 175.457 176.600 0.148 0.000 0.895 411 E CA -1.186 55.317 56.400 0.172 0.000 0.767 411 E CB 2.886 32.662 29.700 0.127 0.000 1.248 411 E HN 0.196 nan 8.360 nan 0.000 0.440 412 V N 2.195 122.171 119.914 0.103 0.000 2.584 412 V HA 0.246 4.366 4.120 0.000 0.000 0.303 412 V C 0.758 176.908 176.094 0.093 0.000 1.035 412 V CA 1.783 64.132 62.300 0.081 0.000 1.172 412 V CB -0.300 31.559 31.823 0.061 0.000 0.896 412 V HN 0.942 nan 8.190 nan 0.000 0.486 416 V N -2.296 117.642 119.914 0.039 0.000 3.167 416 V HA 0.719 4.839 4.120 0.000 0.000 0.310 416 V C -1.739 174.403 176.094 0.081 0.000 1.207 416 V CA -0.791 61.589 62.300 0.134 0.000 1.059 416 V CB 2.381 34.228 31.823 0.041 0.000 1.079 416 V HN 0.715 nan 8.190 nan 0.000 0.446 417 W N 0.004 121.434 121.300 0.218 0.000 2.606 417 W HA 0.847 5.507 4.660 0.000 0.000 0.332 417 W C -0.277 176.507 176.519 0.441 0.000 1.052 417 W CA 0.055 57.587 57.345 0.310 0.000 1.223 417 W CB 1.335 30.883 29.460 0.146 0.000 1.383 417 W HN 1.033 nan 8.180 nan 0.000 0.524 418 H N 1.235 120.756 119.070 0.750 0.000 2.930 418 H HA 0.426 4.982 4.556 0.000 0.000 0.371 418 H C -1.409 174.215 175.328 0.494 0.000 1.169 418 H CA -1.046 55.341 56.048 0.564 0.000 1.157 418 H CB 1.776 31.650 29.762 0.186 0.000 1.789 418 H HN 0.374 nan 8.280 nan 0.000 0.547 419 K N 3.355 123.439 120.400 -0.527 0.000 2.413 419 K HA 0.171 4.491 4.320 0.000 0.000 0.257 419 K C -1.489 174.896 176.600 -0.357 0.000 0.946 419 K CA -0.746 55.197 56.287 -0.572 0.000 0.823 419 K CB 0.905 32.531 32.500 -1.456 0.000 1.109 419 K HN 0.820 nan 8.250 nan 0.000 0.427 420 H N 3.575 122.622 119.070 -0.038 0.000 2.517 420 H HA 0.185 4.741 4.556 0.000 0.000 0.317 420 H C 0.560 175.915 175.328 0.046 0.000 1.080 420 H CA 0.781 56.852 56.048 0.038 0.000 1.301 420 H CB 1.132 30.947 29.762 0.088 0.000 1.425 420 H HN 0.961 nan 8.280 nan 0.000 0.471 421 K N 2.175 122.458 120.400 -0.195 0.000 1.770 421 K HA -0.384 3.936 4.320 0.000 0.000 0.116 421 K C 1.444 177.937 176.600 -0.179 0.000 1.151 421 K CA 2.766 58.898 56.287 -0.259 0.000 0.383 421 K CB -2.203 30.004 32.500 -0.488 0.000 0.607 421 K HN 0.780 nan 8.250 nan 0.000 0.907 422 K N -0.117 120.177 120.400 -0.177 0.000 2.374 422 K HA 0.462 4.782 4.320 0.000 0.000 0.196 422 K C 1.065 177.535 176.600 -0.218 0.000 1.023 422 K CA 0.953 57.130 56.287 -0.184 0.000 1.103 422 K CB -0.236 32.146 32.500 -0.197 0.000 0.848 422 K HN 0.617 nan 8.250 nan 0.000 0.528 423 Y N 1.424 121.636 120.300 -0.147 0.000 2.394 423 Y HA 0.187 4.737 4.550 0.000 0.000 0.351 423 Y C -1.604 174.273 175.900 -0.038 0.000 1.272 423 Y CA -2.058 55.999 58.100 -0.071 0.000 1.508 423 Y CB 0.430 38.797 38.460 -0.155 0.000 1.369 423 Y HN 0.112 nan 8.280 nan 0.000 0.639 424 P HA 0.094 nan 4.420 nan 0.000 0.278 424 P C -0.990 176.472 177.300 0.270 0.000 1.258 424 P CA -0.414 62.840 63.100 0.257 0.000 0.811 424 P CB 0.563 32.528 31.700 0.442 0.000 1.063 425 F N 0.577 120.693 119.950 0.277 0.000 2.572 425 F HA 0.121 4.648 4.527 0.000 0.000 0.370 425 F C 0.904 177.094 175.800 0.650 0.000 1.103 425 F CA 0.933 59.162 58.000 0.381 0.000 1.286 425 F CB 0.159 39.281 39.000 0.204 0.000 1.105 425 F HN 0.248 nan 8.300 nan 0.000 0.583 426 W N 6.023 127.718 121.300 0.659 0.000 3.032 426 W HA 0.334 4.994 4.660 0.000 0.000 0.335 426 W C -2.781 173.981 176.519 0.405 0.000 1.154 426 W CA -2.307 55.286 57.345 0.413 0.000 1.204 426 W CB 2.388 31.766 29.460 -0.138 0.000 1.416 426 W HN 0.257 nan 8.180 nan 0.000 0.521 427 P HA 0.354 nan 4.420 nan 0.000 0.272 427 P C -0.970 176.413 177.300 0.137 0.000 1.223 427 P CA 0.404 63.316 63.100 -0.314 0.000 0.784 427 P CB 1.262 32.555 31.700 -0.679 0.000 0.923 428 A N 1.411 124.228 122.820 -0.006 0.000 2.599 428 A HA 0.636 4.956 4.320 0.000 0.000 0.290 428 A C -1.615 175.892 177.584 -0.127 0.000 1.101 428 A CA -0.598 51.445 52.037 0.009 0.000 0.674 428 A CB 1.234 20.237 19.000 0.004 0.000 1.277 428 A HN 0.392 nan 8.150 nan 0.000 0.419 429 V N 1.003 120.849 119.914 -0.114 0.000 2.540 429 V HA 0.571 4.691 4.120 0.000 0.000 0.302 429 V C -0.568 175.494 176.094 -0.053 0.000 1.035 429 V CA -0.567 61.667 62.300 -0.110 0.000 0.873 429 V CB 1.698 33.443 31.823 -0.130 0.000 0.992 429 V HN 0.963 nan 8.190 nan 0.000 0.428 430 V N 7.387 127.286 119.914 -0.024 0.000 2.450 430 V HA 0.132 4.252 4.120 0.000 0.000 0.281 430 V C 1.146 177.244 176.094 0.006 0.000 1.019 430 V CA 0.409 62.702 62.300 -0.012 0.000 1.062 430 V CB 0.422 32.267 31.823 0.037 0.000 0.979 430 V HN 1.014 nan 8.190 nan 0.000 0.477 431 K N 2.714 123.107 120.400 -0.012 0.000 2.141 431 K HA 0.088 4.408 4.320 0.000 0.000 0.202 431 K C 0.857 177.458 176.600 0.001 0.000 1.045 431 K CA 0.871 57.156 56.287 -0.003 0.000 0.971 431 K CB 0.375 32.863 32.500 -0.020 0.000 0.795 431 K HN 0.848 nan 8.250 nan 0.000 0.459 432 S N -0.822 114.872 115.700 -0.010 0.000 2.667 432 S HA 0.634 5.104 4.470 0.000 0.000 0.292 432 S C -0.873 173.729 174.600 0.004 0.000 1.126 432 S CA -1.022 57.178 58.200 -0.000 0.000 0.881 432 S CB 2.437 65.631 63.200 -0.011 0.000 1.132 432 S HN -0.139 nan 8.310 nan 0.000 0.492 433 V N 0.220 120.145 119.914 0.018 0.000 2.569 433 V HA 0.780 4.900 4.120 0.000 0.000 0.301 433 V C 0.412 176.520 176.094 0.024 0.000 1.044 433 V CA -0.768 61.548 62.300 0.027 0.000 0.874 433 V CB 1.265 33.123 31.823 0.060 0.000 1.002 433 V HN 1.184 nan 8.190 nan 0.000 0.424 434 R N 2.727 123.237 120.500 0.017 0.000 4.138 434 R HA 0.316 4.656 4.340 0.000 0.000 0.206 434 R C 1.264 177.582 176.300 0.030 0.000 1.667 434 R CA 0.122 56.232 56.100 0.018 0.000 1.481 434 R CB -0.879 29.426 30.300 0.008 0.000 1.388 434 R HN 0.955 nan 8.270 nan 0.000 0.776 435 Q N 0.545 120.368 119.800 0.039 0.000 2.066 435 Q HA -0.293 4.047 4.340 0.000 0.000 0.216 435 Q C 1.725 177.752 176.000 0.045 0.000 1.035 435 Q CA 2.863 58.696 55.803 0.049 0.000 0.897 435 Q CB -0.722 28.043 28.738 0.046 0.000 1.010 435 Q HN 0.662 nan 8.270 nan 0.000 0.416 436 R N 0.676 121.197 120.500 0.034 0.000 3.081 436 R HA 0.465 4.805 4.340 0.000 0.000 0.280 436 R C 1.002 177.318 176.300 0.026 0.000 1.372 436 R CA 1.051 57.169 56.100 0.031 0.000 1.242 436 R CB -1.432 28.883 30.300 0.025 0.000 1.316 436 R HN 0.710 nan 8.270 nan 0.000 0.585 437 D N -1.761 118.655 120.400 0.028 0.000 2.516 437 D HA 0.367 5.007 4.640 0.000 0.000 0.241 437 D C 0.934 177.250 176.300 0.027 0.000 1.246 437 D CA 0.771 54.785 54.000 0.023 0.000 0.808 437 D CB -0.299 40.510 40.800 0.016 0.000 1.147 437 D HN 1.054 nan 8.370 nan 0.000 0.527 438 K N -0.014 120.408 120.400 0.037 0.000 3.071 438 K HA -0.183 4.138 4.320 0.000 0.000 0.265 438 K C 0.189 176.809 176.600 0.033 0.000 1.060 438 K CA 1.713 58.028 56.287 0.046 0.000 0.767 438 K CB -2.966 29.563 32.500 0.048 0.000 1.241 438 K HN 0.798 nan 8.250 nan 0.000 0.486 439 K N -1.535 118.879 120.400 0.022 0.000 2.508 439 K HA 0.869 5.189 4.320 0.000 0.000 0.260 439 K C -0.530 176.064 176.600 -0.009 0.000 0.949 439 K CA -0.271 56.017 56.287 0.002 0.000 0.834 439 K CB 2.456 34.955 32.500 -0.002 0.000 1.365 439 K HN 0.819 nan 8.250 nan 0.000 0.437 440 A N 0.517 123.315 122.820 -0.038 0.000 2.527 440 A HA 0.681 5.001 4.320 0.000 0.000 0.293 440 A C -1.338 176.201 177.584 -0.075 0.000 1.117 440 A CA -0.630 51.378 52.037 -0.049 0.000 0.723 440 A CB 1.948 20.909 19.000 -0.065 0.000 1.313 440 A HN 0.430 nan 8.150 nan 0.000 0.411 441 S N -0.021 115.637 115.700 -0.070 0.000 2.437 441 S HA 0.649 5.119 4.470 0.000 0.000 0.305 441 S C -1.028 173.514 174.600 -0.097 0.000 1.109 441 S CA -0.372 57.776 58.200 -0.087 0.000 1.099 441 S CB 0.599 63.754 63.200 -0.075 0.000 1.004 441 S HN 0.936 nan 8.310 nan 0.000 0.475 442 V N 5.509 125.348 119.914 -0.125 0.000 2.656 442 V HA 0.568 4.688 4.120 0.000 0.000 0.307 442 V C -0.997 175.037 176.094 -0.100 0.000 1.051 442 V CA -0.864 61.346 62.300 -0.151 0.000 0.893 442 V CB 1.830 33.493 31.823 -0.267 0.000 0.999 442 V HN 0.793 nan 8.190 nan 0.000 0.426 443 L N 5.618 126.802 121.223 -0.065 0.000 2.294 443 L HA 0.573 4.913 4.340 0.000 0.000 0.283 443 L C -0.826 176.064 176.870 0.033 0.000 1.015 443 L CA -0.488 54.362 54.840 0.017 0.000 0.831 443 L CB 0.761 42.837 42.059 0.028 0.000 1.217 443 L HN 0.546 nan 8.230 nan 0.000 0.420 444 Y N 5.306 125.640 120.300 0.058 0.000 2.721 444 Y HA 0.106 4.656 4.550 0.000 0.000 0.329 444 Y C 0.630 176.596 175.900 0.109 0.000 1.211 444 Y CA 0.385 58.531 58.100 0.076 0.000 1.512 444 Y CB 0.087 38.534 38.460 -0.022 0.000 1.249 444 Y HN 0.451 nan 8.280 nan 0.000 0.549 445 I N 5.670 126.446 120.570 0.343 0.000 2.416 445 I HA 0.214 4.384 4.170 0.000 0.000 0.288 445 I C -0.176 176.174 176.117 0.388 0.000 1.051 445 I CA 0.116 61.556 61.300 0.233 0.000 1.375 445 I CB 0.373 38.379 38.000 0.010 0.000 1.407 445 I HN 0.639 nan 8.210 nan 0.000 0.516 446 E N 3.481 123.876 120.200 0.325 0.000 2.423 446 E HA 0.377 4.727 4.350 0.000 0.000 0.280 446 E C 0.500 177.305 176.600 0.341 0.000 1.030 446 E CA -0.941 55.688 56.400 0.383 0.000 0.812 446 E CB 0.868 30.732 29.700 0.273 0.000 1.313 446 E HN 0.449 nan 8.360 nan 0.000 0.456 447 G N 0.241 109.301 108.800 0.433 0.000 2.513 447 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 447 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 447 G C 0.211 175.094 174.900 -0.028 0.000 1.160 447 G CA 1.325 46.579 45.100 0.257 0.000 0.767 447 G HN 0.522 nan 8.290 nan 0.000 0.571 451 P HA 0.038 nan 4.420 nan 0.000 0.218 451 P C -0.084 177.190 177.300 -0.043 0.000 1.149 451 P CA 1.171 64.210 63.100 -0.101 0.000 0.817 451 P CB 0.471 32.141 31.700 -0.050 0.000 0.785 455 G N 0.822 109.505 108.800 -0.194 0.000 2.606 455 G HA2 0.417 4.377 3.960 0.000 0.000 0.252 455 G HA3 0.417 4.377 3.960 0.000 0.000 0.252 455 G C -0.771 173.935 174.900 -0.323 0.000 1.206 455 G CA -0.313 44.685 45.100 -0.170 0.000 0.861 455 G HN 0.296 nan 8.290 nan 0.000 0.561 456 F N 0.018 119.838 119.950 -0.217 0.000 2.371 456 F HA 0.291 4.818 4.527 0.000 0.000 0.363 456 F C 1.224 176.875 175.800 -0.249 0.000 1.122 456 F CA -0.408 57.446 58.000 -0.243 0.000 1.129 456 F CB 1.749 40.549 39.000 -0.334 0.000 1.173 456 F HN 0.314 nan 8.300 nan 0.000 0.489 457 T N 4.836 119.344 114.554 -0.077 0.000 2.853 457 T HA 0.427 4.777 4.350 0.000 0.000 0.298 457 T C -0.336 174.322 174.700 -0.070 0.000 0.978 457 T CA -0.346 61.708 62.100 -0.077 0.000 1.152 457 T CB -0.173 68.656 68.868 -0.065 0.000 0.914 457 T HN 0.494 nan 8.240 nan 0.000 0.539 458 V N 2.492 122.353 119.914 -0.089 0.000 3.102 458 V HA 0.816 4.936 4.120 0.000 0.000 0.312 458 V C 0.219 176.307 176.094 -0.009 0.000 1.135 458 V CA -1.106 61.164 62.300 -0.050 0.000 1.022 458 V CB 1.558 33.295 31.823 -0.143 0.000 1.056 458 V HN 0.831 nan 8.190 nan 0.000 0.436 459 S N 0.763 116.491 115.700 0.046 0.000 2.572 459 S HA 0.227 4.697 4.470 0.000 0.000 0.279 459 S C 0.697 175.303 174.600 0.010 0.000 1.341 459 S CA -0.113 58.110 58.200 0.038 0.000 1.043 459 S CB 0.676 63.912 63.200 0.060 0.000 0.887 459 S HN 0.875 nan 8.310 nan 0.000 0.516 460 L N 5.431 126.655 121.223 0.001 0.000 2.023 460 L HA 0.132 4.472 4.340 0.000 0.000 0.205 460 L C 2.958 179.831 176.870 0.004 0.000 1.073 460 L CA 2.678 57.499 54.840 -0.031 0.000 0.745 460 L CB -1.626 40.462 42.059 0.048 0.000 0.900 460 L HN 0.935 nan 8.230 nan 0.000 0.435 461 K N -0.582 119.858 120.400 0.066 0.000 2.189 461 K HA -0.231 4.089 4.320 0.000 0.000 0.207 461 K C 2.120 178.773 176.600 0.087 0.000 1.046 461 K CA 1.969 58.311 56.287 0.092 0.000 0.928 461 K CB -1.872 30.676 32.500 0.080 0.000 0.720 461 K HN 0.691 nan 8.250 nan 0.000 0.458 462 S N -0.673 115.071 115.700 0.073 0.000 2.603 462 S HA 0.255 4.725 4.470 0.000 0.000 0.220 462 S C 0.673 175.356 174.600 0.138 0.000 0.967 462 S CA -0.396 57.866 58.200 0.103 0.000 0.920 462 S CB -0.483 62.776 63.200 0.098 0.000 0.773 462 S HN 0.432 nan 8.310 nan 0.000 0.529 463 L N 1.159 122.399 121.223 0.029 0.000 2.375 463 L HA 0.572 4.912 4.340 0.000 0.000 0.268 463 L C 0.040 176.942 176.870 0.054 0.000 1.058 463 L CA -0.762 54.054 54.840 -0.040 0.000 0.803 463 L CB 1.266 42.999 42.059 -0.542 0.000 1.212 463 L HN 0.075 nan 8.230 nan 0.000 0.451 464 K N -0.377 120.117 120.400 0.155 0.000 2.385 464 K HA 0.464 4.784 4.320 0.000 0.000 0.248 464 K C -1.263 175.583 176.600 0.410 0.000 0.955 464 K CA -1.066 55.379 56.287 0.263 0.000 0.816 464 K CB 1.870 34.410 32.500 0.067 0.000 1.250 464 K HN 0.411 nan 8.250 nan 0.000 0.434 465 H N 0.855 120.234 119.070 0.514 0.000 2.815 465 H HA -0.046 4.510 4.556 0.000 0.000 0.350 465 H C 0.773 176.367 175.328 0.444 0.000 1.080 465 H CA 0.207 56.526 56.048 0.452 0.000 1.433 465 H CB 0.366 30.251 29.762 0.206 0.000 1.432 465 H HN 0.583 nan 8.280 nan 0.000 0.592 466 F N 1.921 122.073 119.950 0.336 0.000 2.091 466 F HA -0.252 4.275 4.527 0.000 0.000 0.299 466 F C 1.402 177.444 175.800 0.403 0.000 1.103 466 F CA 1.745 59.839 58.000 0.156 0.000 1.228 466 F CB 0.070 39.000 39.000 -0.116 0.000 0.984 466 F HN 0.616 nan 8.300 nan 0.000 0.477 467 D N 1.072 121.590 120.400 0.196 0.000 2.400 467 D HA 0.038 4.678 4.640 0.000 0.000 0.243 467 D C 0.899 177.220 176.300 0.035 0.000 1.184 467 D CA 0.548 54.572 54.000 0.040 0.000 0.853 467 D CB -0.919 39.947 40.800 0.111 0.000 0.944 467 D HN 0.292 nan 8.370 nan 0.000 0.501 468 C N 0.647 119.993 119.300 0.077 0.000 2.758 468 C HA 0.125 4.585 4.460 0.000 0.000 0.371 468 C C 2.345 177.296 174.990 -0.065 0.000 1.342 468 C CA -0.851 58.179 59.018 0.021 0.000 2.257 468 C CB 1.105 28.856 27.740 0.018 0.000 2.621 468 C HN 0.350 nan 8.230 nan 0.000 0.730 469 K N 1.357 121.714 120.400 -0.070 0.000 2.009 469 K HA -0.199 4.121 4.320 0.000 0.000 0.210 469 K C 1.468 177.991 176.600 -0.129 0.000 1.049 469 K CA 2.216 58.453 56.287 -0.084 0.000 0.929 469 K CB -0.562 31.898 32.500 -0.067 0.000 0.714 469 K HN 0.907 nan 8.250 nan 0.000 0.440 470 E N 2.252 122.344 120.200 -0.180 0.000 2.505 470 E HA -0.117 4.233 4.350 0.000 0.000 0.197 470 E C 1.498 177.889 176.600 -0.347 0.000 1.111 470 E CA 0.431 56.688 56.400 -0.240 0.000 0.887 470 E CB 0.167 29.708 29.700 -0.266 0.000 0.913 470 E HN 0.494 nan 8.360 nan 0.000 0.517 471 K N 1.170 121.382 120.400 -0.314 0.000 2.020 471 K HA -0.310 4.010 4.320 0.000 0.000 0.212 471 K C 2.220 178.658 176.600 -0.269 0.000 1.050 471 K CA 1.983 58.061 56.287 -0.349 0.000 0.929 471 K CB -0.036 32.346 32.500 -0.197 0.000 0.714 471 K HN 0.023 nan 8.250 nan 0.000 0.443 472 Q N 0.349 120.051 119.800 -0.163 0.000 2.135 472 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 472 Q C 1.719 177.646 176.000 -0.120 0.000 0.981 472 Q CA 2.368 58.110 55.803 -0.101 0.000 0.856 472 Q CB -0.461 28.236 28.738 -0.068 0.000 0.902 472 Q HN 0.425 nan 8.270 nan 0.000 0.425 473 T N 0.431 114.886 114.554 -0.166 0.000 2.915 473 T HA -0.010 4.340 4.350 0.000 0.000 0.269 473 T C 1.549 176.134 174.700 -0.192 0.000 1.071 473 T CA 0.887 62.897 62.100 -0.150 0.000 1.132 473 T CB -0.054 68.730 68.868 -0.140 0.000 0.878 473 T HN 0.217 nan 8.240 nan 0.000 0.479 474 L N 0.128 121.133 121.223 -0.363 0.000 2.044 474 L HA 0.059 4.399 4.340 0.000 0.000 0.205 474 L C 2.412 179.161 176.870 -0.202 0.000 1.075 474 L CA 0.930 55.478 54.840 -0.487 0.000 0.747 474 L CB -0.618 40.626 42.059 -1.359 0.000 0.903 474 L HN 0.213 nan 8.230 nan 0.000 0.435 475 L N 0.026 121.195 121.223 -0.090 0.000 2.013 475 L HA -0.283 4.057 4.340 0.000 0.000 0.212 475 L C 2.385 179.292 176.870 0.060 0.000 1.073 475 L CA 1.699 56.608 54.840 0.114 0.000 0.753 475 L CB -0.666 41.470 42.059 0.127 0.000 0.890 475 L HN 0.380 nan 8.230 nan 0.000 0.432 476 N N -0.763 117.943 118.700 0.011 0.000 2.120 476 N HA -0.262 4.478 4.740 0.000 0.000 0.188 476 N C 1.864 177.394 175.510 0.032 0.000 1.024 476 N CA 1.207 54.266 53.050 0.014 0.000 0.852 476 N CB -0.051 38.429 38.487 -0.012 0.000 1.003 476 N HN 0.299 nan 8.380 nan 0.000 0.424 477 Q N 1.560 121.379 119.800 0.031 0.000 2.096 477 Q HA -0.065 4.275 4.340 0.000 0.000 0.204 477 Q C 1.765 177.852 176.000 0.145 0.000 0.982 477 Q CA 1.960 57.803 55.803 0.067 0.000 0.850 477 Q CB -0.334 28.442 28.738 0.064 0.000 0.901 477 Q HN 0.322 nan 8.270 nan 0.000 0.422 478 A N 0.021 122.959 122.820 0.196 0.000 1.968 478 A HA 0.021 4.341 4.320 0.000 0.000 0.217 478 A C 2.310 180.048 177.584 0.257 0.000 1.169 478 A CA 1.567 53.803 52.037 0.332 0.000 0.638 478 A CB -0.893 18.277 19.000 0.284 0.000 0.812 478 A HN 0.472 nan 8.150 nan 0.000 0.446 479 R N 0.405 120.985 120.500 0.134 0.000 2.285 479 R HA 0.009 4.349 4.340 0.000 0.000 0.213 479 R C 1.707 178.037 176.300 0.050 0.000 1.068 479 R CA 1.641 57.792 56.100 0.084 0.000 1.004 479 R CB -1.018 29.312 30.300 0.050 0.000 0.873 479 R HN 0.813 nan 8.270 nan 0.000 0.467 480 E N -0.887 119.339 120.200 0.044 0.000 2.364 480 E HA -0.036 4.314 4.350 0.000 0.000 0.196 480 E C 1.548 178.100 176.600 -0.081 0.000 0.990 480 E CA 0.988 57.381 56.400 -0.012 0.000 0.886 480 E CB 0.306 30.002 29.700 -0.008 0.000 0.866 480 E HN 0.641 nan 8.360 nan 0.000 0.493 481 D N -0.057 120.284 120.400 -0.099 0.000 2.463 481 D HA 0.104 4.744 4.640 0.000 0.000 0.237 481 D C 0.453 176.256 176.300 -0.829 0.000 1.013 481 D CA 0.146 53.879 54.000 -0.445 0.000 0.910 481 D CB 0.131 40.709 40.800 -0.370 0.000 1.080 481 D HN 0.135 nan 8.370 nan 0.000 0.498 482 F N 0.386 120.397 119.950 0.102 0.000 2.593 482 F HA 0.307 4.834 4.527 0.000 0.000 0.336 482 F C 0.934 176.772 175.800 0.063 0.000 1.491 482 F CA -1.034 57.022 58.000 0.094 0.000 1.114 482 F CB 0.514 39.633 39.000 0.198 0.000 1.468 482 F HN -0.062 nan 8.300 nan 0.000 0.579 483 N N 1.505 120.247 118.700 0.070 0.000 2.036 483 N HA -0.273 4.467 4.740 0.000 0.000 0.195 483 N C 2.215 177.682 175.510 -0.071 0.000 1.037 483 N CA 2.643 55.703 53.050 0.016 0.000 0.855 483 N CB 0.130 38.606 38.487 -0.018 0.000 1.033 483 N HN 0.552 nan 8.380 nan 0.000 0.423 484 Q N 0.456 120.141 119.800 -0.191 0.000 2.079 484 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 484 Q C 1.941 177.357 176.000 -0.973 0.000 0.974 484 Q CA 1.740 57.225 55.803 -0.530 0.000 0.840 484 Q CB -0.991 27.437 28.738 -0.518 0.000 0.898 484 Q HN 0.537 nan 8.270 nan 0.000 0.430 485 D N -0.014 120.067 120.400 -0.531 0.000 2.092 485 D HA -0.115 4.525 4.640 0.000 0.000 0.193 485 D C 1.897 178.294 176.300 0.162 0.000 0.994 485 D CA 1.642 55.529 54.000 -0.187 0.000 0.828 485 D CB -0.107 40.809 40.800 0.193 0.000 0.963 485 D HN 0.451 nan 8.370 nan 0.000 0.450 486 I N 1.284 121.988 120.570 0.223 0.000 2.394 486 I HA -0.104 4.066 4.170 0.000 0.000 0.251 486 I C 2.204 178.306 176.117 -0.025 0.000 1.136 486 I CA 1.141 62.412 61.300 -0.049 0.000 1.425 486 I CB -0.562 37.355 38.000 -0.139 0.000 1.079 486 I HN -0.053 nan 8.210 nan 0.000 0.425 487 G N 0.165 108.933 108.800 -0.053 0.000 2.514 487 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 487 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 487 G C 1.321 176.321 174.900 0.166 0.000 1.198 487 G CA 1.024 46.127 45.100 0.005 0.000 0.780 487 G HN 0.431 nan 8.290 nan 0.000 0.565 488 W N 0.162 121.531 121.300 0.114 0.000 2.355 488 W HA -0.059 4.601 4.660 0.000 0.000 0.309 488 W C 2.838 179.422 176.519 0.108 0.000 1.206 488 W CA 0.033 57.440 57.345 0.104 0.000 1.284 488 W CB -1.755 27.774 29.460 0.115 0.000 1.145 488 W HN 0.298 nan 8.180 nan 0.000 0.502 489 C N 0.978 120.480 119.300 0.337 0.000 2.367 489 C HA -0.237 4.223 4.460 0.000 0.000 0.276 489 C C 2.985 178.025 174.990 0.083 0.000 1.195 489 C CA 2.775 61.905 59.018 0.187 0.000 1.756 489 C CB -1.285 26.466 27.740 0.018 0.000 2.046 489 C HN 0.205 nan 8.230 nan 0.000 0.453 490 V N 0.941 120.881 119.914 0.045 0.000 2.548 490 V HA -0.048 4.072 4.120 0.000 0.000 0.249 490 V C 2.238 178.388 176.094 0.094 0.000 1.055 490 V CA 2.592 64.914 62.300 0.038 0.000 1.065 490 V CB -1.261 30.600 31.823 0.063 0.000 0.681 490 V HN 0.634 nan 8.190 nan 0.000 0.462 491 S N 1.563 117.349 115.700 0.143 0.000 2.374 491 S HA -0.206 4.265 4.470 0.000 0.000 0.227 491 S C 1.906 176.602 174.600 0.160 0.000 1.037 491 S CA 2.271 60.558 58.200 0.145 0.000 1.024 491 S CB -0.807 62.493 63.200 0.165 0.000 0.861 491 S HN 0.628 nan 8.310 nan 0.000 0.456 492 L N 0.746 122.099 121.223 0.216 0.000 1.994 492 L HA -0.073 4.267 4.340 0.000 0.000 0.208 492 L C 2.457 179.525 176.870 0.330 0.000 1.071 492 L CA 1.298 56.337 54.840 0.331 0.000 0.745 492 L CB -0.591 41.742 42.059 0.457 0.000 0.892 492 L HN 0.265 nan 8.230 nan 0.000 0.431 493 I N -0.633 120.041 120.570 0.172 0.000 2.179 493 I HA -0.289 3.881 4.170 0.000 0.000 0.242 493 I C 2.515 178.657 176.117 0.041 0.000 1.088 493 I CA 1.620 62.931 61.300 0.017 0.000 1.357 493 I CB -0.578 37.232 38.000 -0.317 0.000 1.051 493 I HN 0.273 nan 8.210 nan 0.000 0.409 494 T N -0.395 114.184 114.554 0.043 0.000 2.684 494 T HA -0.258 4.092 4.350 0.000 0.000 0.267 494 T C 1.569 176.280 174.700 0.018 0.000 1.036 494 T CA 2.010 64.132 62.100 0.038 0.000 1.148 494 T CB -0.419 68.483 68.868 0.058 0.000 0.863 494 T HN 0.404 nan 8.240 nan 0.000 0.436 495 D N -0.200 120.229 120.400 0.048 0.000 2.117 495 D HA -0.130 4.510 4.640 0.000 0.000 0.198 495 D C 1.854 178.087 176.300 -0.112 0.000 0.982 495 D CA 0.701 54.721 54.000 0.032 0.000 0.828 495 D CB -0.216 40.670 40.800 0.143 0.000 0.967 495 D HN 0.426 nan 8.370 nan 0.000 0.464 496 Y N 1.279 121.318 120.300 -0.436 0.000 2.181 496 Y HA -0.112 4.438 4.550 0.000 0.000 0.288 496 Y C 2.049 177.783 175.900 -0.275 0.000 1.146 496 Y CA 1.706 59.336 58.100 -0.784 0.000 1.164 496 Y CB -0.230 37.841 38.460 -0.649 0.000 0.982 496 Y HN -0.121 nan 8.280 nan 0.000 0.515 497 R N -0.775 119.498 120.500 -0.378 0.000 2.090 497 R HA -0.052 4.288 4.340 0.000 0.000 0.228 497 R C 2.121 178.278 176.300 -0.239 0.000 1.110 497 R CA 1.331 57.200 56.100 -0.386 0.000 0.973 497 R CB -0.466 29.743 30.300 -0.152 0.000 0.869 497 R HN 0.243 nan 8.270 nan 0.000 0.440 498 V N 0.716 120.546 119.914 -0.140 0.000 3.078 498 V HA -0.157 3.963 4.120 0.000 0.000 0.265 498 V C 1.983 178.037 176.094 -0.066 0.000 1.122 498 V CA 1.516 63.772 62.300 -0.073 0.000 1.141 498 V CB -0.450 31.357 31.823 -0.027 0.000 0.735 498 V HN 0.241 nan 8.190 nan 0.000 0.498 499 R N -0.878 119.559 120.500 -0.104 0.000 2.103 499 R HA 0.127 4.467 4.340 0.000 0.000 0.212 499 R C 2.146 178.443 176.300 -0.005 0.000 1.107 499 R CA 0.630 56.720 56.100 -0.017 0.000 1.025 499 R CB -0.279 30.047 30.300 0.044 0.000 0.929 499 R HN 0.407 nan 8.270 nan 0.000 0.456 500 L N 0.421 121.562 121.223 -0.137 0.000 1.989 500 L HA -0.020 4.320 4.340 0.000 0.000 0.211 500 L C 1.979 178.796 176.870 -0.089 0.000 1.071 500 L CA 2.437 57.201 54.840 -0.125 0.000 0.749 500 L CB -1.057 40.741 42.059 -0.436 0.000 0.890 500 L HN 0.191 nan 8.230 nan 0.000 0.431 501 G N -1.016 107.714 108.800 -0.118 0.000 2.446 501 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 501 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 501 G C 1.558 176.439 174.900 -0.033 0.000 1.168 501 G CA 1.071 46.132 45.100 -0.065 0.000 0.771 501 G HN 0.567 nan 8.290 nan 0.000 0.551 502 C N 0.195 119.481 119.300 -0.023 0.000 2.419 502 C HA 0.316 4.776 4.460 0.000 0.000 0.283 502 C C 2.487 177.481 174.990 0.008 0.000 1.373 502 C CA 0.890 59.907 59.018 -0.002 0.000 1.781 502 C CB -1.004 26.741 27.740 0.008 0.000 1.886 502 C HN 0.954 nan 8.230 nan 0.000 0.520 503 G N 0.153 108.959 108.800 0.011 0.000 2.175 503 G HA2 -0.312 3.648 3.960 0.000 0.000 0.244 503 G HA3 -0.312 3.648 3.960 0.000 0.000 0.244 503 G C 1.050 175.971 174.900 0.035 0.000 0.982 503 G CA 0.887 45.995 45.100 0.013 0.000 0.641 503 G HN 0.752 nan 8.290 nan 0.000 0.527 504 S N -1.269 114.472 115.700 0.067 0.000 2.522 504 S HA 0.468 4.938 4.470 0.000 0.000 0.227 504 S C 0.472 175.190 174.600 0.197 0.000 0.986 504 S CA 0.861 59.123 58.200 0.103 0.000 0.929 504 S CB 0.154 63.414 63.200 0.100 0.000 0.769 504 S HN 1.241 nan 8.310 nan 0.000 0.529 505 F N 0.743 120.714 119.950 0.035 0.000 2.536 505 F HA 0.740 5.267 4.527 0.000 0.000 0.322 505 F C 0.726 176.568 175.800 0.070 0.000 1.144 505 F CA -1.077 56.967 58.000 0.073 0.000 0.924 505 F CB 1.238 40.323 39.000 0.141 0.000 1.181 505 F HN 0.001 nan 8.300 nan 0.000 0.438 506 A N 4.069 126.421 122.820 -0.780 0.000 1.873 506 A HA 0.290 4.610 4.320 0.000 0.000 0.215 506 A C 1.373 178.664 177.584 -0.488 0.000 1.186 506 A CA 1.672 53.390 52.037 -0.531 0.000 0.616 506 A CB -1.091 17.675 19.000 -0.391 0.000 0.823 506 A HN 0.908 nan 8.150 nan 0.000 0.442 507 G N -1.340 106.969 108.800 -0.817 0.000 3.310 507 G HA2 0.438 4.398 3.960 0.000 0.000 0.176 507 G HA3 0.438 4.398 3.960 0.000 0.000 0.176 507 G C 0.397 175.497 174.900 0.333 0.000 1.307 507 G CA 0.602 45.611 45.100 -0.152 0.000 0.935 507 G HN 0.863 nan 8.290 nan 0.000 0.628 508 S N -1.172 114.737 115.700 0.348 0.000 2.681 508 S HA 0.379 4.849 4.470 0.000 0.000 0.270 508 S C 1.060 175.784 174.600 0.207 0.000 1.209 508 S CA -0.203 58.185 58.200 0.312 0.000 0.988 508 S CB 1.190 64.499 63.200 0.182 0.000 1.006 508 S HN 0.481 nan 8.310 nan 0.000 0.558 509 F N 0.880 120.656 119.950 -0.290 0.000 2.102 509 F HA 0.045 4.572 4.527 0.000 0.000 0.298 509 F C 1.800 177.524 175.800 -0.127 0.000 1.105 509 F CA 1.501 59.087 58.000 -0.690 0.000 1.239 509 F CB -0.424 38.135 39.000 -0.736 0.000 0.991 509 F HN 0.555 nan 8.300 nan 0.000 0.474 510 L N -0.101 121.137 121.223 0.025 0.000 2.093 510 L HA -0.184 4.156 4.340 0.000 0.000 0.208 510 L C 2.323 179.200 176.870 0.012 0.000 1.085 510 L CA 1.494 56.342 54.840 0.013 0.000 0.755 510 L CB -0.799 41.304 42.059 0.073 0.000 0.904 510 L HN 0.196 nan 8.230 nan 0.000 0.435 511 E N -0.463 119.791 120.200 0.090 0.000 2.051 511 E HA -0.283 4.067 4.350 0.000 0.000 0.192 511 E C 2.032 178.719 176.600 0.144 0.000 0.991 511 E CA 1.643 58.152 56.400 0.180 0.000 0.799 511 E CB -0.300 29.582 29.700 0.303 0.000 0.748 511 E HN 0.445 nan 8.360 nan 0.000 0.449 512 Y N 0.412 120.642 120.300 -0.118 0.000 2.114 512 Y HA -0.379 4.171 4.550 0.000 0.000 0.282 512 Y C 2.150 177.745 175.900 -0.508 0.000 1.165 512 Y CA 1.991 59.685 58.100 -0.677 0.000 1.148 512 Y CB -0.590 37.400 38.460 -0.783 0.000 0.972 512 Y HN 0.118 nan 8.280 nan 0.000 0.504 513 Y N 0.488 120.404 120.300 -0.640 0.000 2.128 513 Y HA -0.263 4.287 4.550 0.000 0.000 0.284 513 Y C 2.538 178.183 175.900 -0.425 0.000 1.154 513 Y CA 2.105 59.833 58.100 -0.619 0.000 1.149 513 Y CB -0.752 37.455 38.460 -0.421 0.000 0.976 513 Y HN 0.218 nan 8.280 nan 0.000 0.505 514 A N 0.299 123.078 122.820 -0.069 0.000 2.119 514 A HA 0.258 4.578 4.320 0.000 0.000 0.217 514 A C 1.395 178.888 177.584 -0.153 0.000 1.153 514 A CA 0.641 52.647 52.037 -0.053 0.000 0.692 514 A CB -1.206 17.808 19.000 0.023 0.000 0.799 514 A HN 0.434 nan 8.150 nan 0.000 0.458 515 A N -0.350 122.327 122.820 -0.238 0.000 2.351 515 A HA 0.398 4.718 4.320 0.000 0.000 0.257 515 A C 0.675 178.111 177.584 -0.246 0.000 1.087 515 A CA -0.056 51.875 52.037 -0.177 0.000 0.798 515 A CB 0.242 19.171 19.000 -0.120 0.000 1.033 515 A HN 0.226 nan 8.150 nan 0.000 0.488 516 D N 0.597 120.913 120.400 -0.140 0.000 2.178 516 D HA -0.155 4.485 4.640 0.000 0.000 0.201 516 D C 1.790 178.024 176.300 -0.109 0.000 0.980 516 D CA 1.858 55.779 54.000 -0.130 0.000 0.842 516 D CB -0.183 40.559 40.800 -0.096 0.000 0.948 516 D HN 0.677 nan 8.370 nan 0.000 0.472 517 I N -0.592 119.902 120.570 -0.127 0.000 2.756 517 I HA -0.133 4.038 4.170 0.000 0.000 0.262 517 I C 1.868 177.861 176.117 -0.206 0.000 1.225 517 I CA 0.962 62.201 61.300 -0.101 0.000 1.472 517 I CB -0.355 37.632 38.000 -0.023 0.000 1.094 517 I HN -0.159 nan 8.210 nan 0.000 0.454 518 S N -0.050 115.359 115.700 -0.486 0.000 2.561 518 S HA -0.157 4.313 4.470 0.000 0.000 0.225 518 S C 1.914 176.302 174.600 -0.353 0.000 0.977 518 S CA 0.177 57.982 58.200 -0.659 0.000 0.926 518 S CB -0.936 61.431 63.200 -1.389 0.000 0.769 518 S HN 0.669 nan 8.310 nan 0.000 0.533 519 Y N 3.964 124.059 120.300 -0.342 0.000 2.165 519 Y HA 0.012 4.562 4.550 0.000 0.000 0.286 519 Y C -1.099 174.686 175.900 -0.190 0.000 1.155 519 Y CA 1.188 59.133 58.100 -0.259 0.000 1.164 519 Y CB -1.538 36.806 38.460 -0.193 0.000 0.978 519 Y HN 0.252 nan 8.280 nan 0.000 0.513 520 P HA -0.181 nan 4.420 nan 0.000 0.215 520 P C 1.989 179.109 177.300 -0.300 0.000 1.153 520 P CA 2.169 65.061 63.100 -0.347 0.000 0.853 520 P CB -0.089 31.516 31.700 -0.159 0.000 0.788 521 V N -0.014 119.775 119.914 -0.209 0.000 2.358 521 V HA -0.204 3.916 4.120 0.000 0.000 0.246 521 V C 2.467 178.423 176.094 -0.231 0.000 1.047 521 V CA 1.710 63.917 62.300 -0.154 0.000 1.035 521 V CB -1.071 30.720 31.823 -0.053 0.000 0.658 521 V HN 0.058 nan 8.190 nan 0.000 0.452 522 R N 0.290 120.608 120.500 -0.304 0.000 2.120 522 R HA -0.195 4.145 4.340 0.000 0.000 0.234 522 R C 2.386 178.480 176.300 -0.343 0.000 1.123 522 R CA 1.675 57.574 56.100 -0.334 0.000 0.975 522 R CB -0.292 29.788 30.300 -0.367 0.000 0.866 522 R HN 0.517 nan 8.270 nan 0.000 0.446 523 K N 0.608 120.756 120.400 -0.419 0.000 2.103 523 K HA -0.046 4.274 4.320 0.000 0.000 0.204 523 K C 1.905 178.326 176.600 -0.297 0.000 1.052 523 K CA 1.643 57.683 56.287 -0.412 0.000 0.945 523 K CB 0.147 32.244 32.500 -0.672 0.000 0.722 523 K HN -0.016 nan 8.250 nan 0.000 0.443 524 S N 1.106 116.644 115.700 -0.271 0.000 2.382 524 S HA -0.124 4.346 4.470 0.000 0.000 0.228 524 S C 1.907 176.347 174.600 -0.267 0.000 1.027 524 S CA 1.409 59.492 58.200 -0.196 0.000 0.991 524 S CB -0.411 62.713 63.200 -0.126 0.000 0.823 524 S HN 0.265 nan 8.310 nan 0.000 0.469 525 I N 1.814 122.132 120.570 -0.421 0.000 2.099 525 I HA -0.267 3.903 4.170 0.000 0.000 0.239 525 I C 2.994 178.719 176.117 -0.654 0.000 1.066 525 I CA 1.579 62.383 61.300 -0.826 0.000 1.324 525 I CB -0.473 37.014 38.000 -0.856 0.000 1.037 525 I HN 0.325 nan 8.210 nan 0.000 0.401 526 Q N 0.868 120.435 119.800 -0.389 0.000 2.077 526 Q HA -0.305 4.035 4.340 0.000 0.000 0.206 526 Q C 2.100 178.047 176.000 -0.090 0.000 0.989 526 Q CA 1.964 57.692 55.803 -0.125 0.000 0.853 526 Q CB -0.146 28.549 28.738 -0.072 0.000 0.907 526 Q HN 0.564 nan 8.270 nan 0.000 0.418 527 Q N -0.243 119.485 119.800 -0.120 0.000 2.482 527 Q HA -0.074 4.266 4.340 0.000 0.000 0.209 527 Q C 0.907 176.894 176.000 -0.022 0.000 0.961 527 Q CA 0.441 56.208 55.803 -0.059 0.000 0.945 527 Q CB 0.342 29.043 28.738 -0.061 0.000 1.012 527 Q HN 0.335 nan 8.270 nan 0.000 0.515 528 D N -0.726 119.647 120.400 -0.045 0.000 2.234 528 D HA -0.052 4.588 4.640 0.000 0.000 0.205 528 D C 0.528 176.937 176.300 0.182 0.000 0.962 528 D CA 0.406 54.472 54.000 0.109 0.000 0.855 528 D CB 0.329 41.278 40.800 0.248 0.000 0.951 528 D HN 0.010 nan 8.370 nan 0.000 0.500 529 V N 0.000 119.989 119.914 0.125 0.000 2.409 529 V HA 0.000 4.120 4.120 0.000 0.000 0.244 529 V CA 0.000 62.376 62.300 0.127 0.000 1.235 529 V CB 0.000 31.883 31.823 0.101 0.000 1.184 529 V HN 0.000 nan 8.190 nan 0.000 0.556