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 3jxt_1_B DATA FIRST_RESID 399 DATA SEQUENCE TREPRKIILH KGSTGLGFNI VGGEDGEGIF VSFILAGGPA DLSGELRRGD DATA SEQUENCE RILSVNGVNL RNATHEQAAA ALKRAGQSVT IVAQYRPEEY SRFES 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 399 T HA 0.000 nan 4.350 nan 0.000 0.228 399 T C 0.000 174.756 174.700 0.093 0.000 1.109 399 T CA 0.000 62.124 62.100 0.039 0.000 1.349 399 T CB 0.000 68.889 68.868 0.036 0.000 0.612 400 R N 1.129 121.680 120.500 0.085 0.000 2.312 400 R HA 0.599 4.830 4.340 -0.182 0.000 0.205 400 R C 0.692 177.028 176.300 0.061 0.000 0.904 400 R CA 0.751 56.907 56.100 0.094 0.000 1.052 400 R CB -0.320 nan 30.300 nan 0.000 1.014 400 R HN 0.667 nan 8.270 nan 0.000 0.503 401 E N 0.926 121.151 120.200 0.042 0.000 2.283 401 E HA 0.315 4.556 4.350 -0.182 0.000 0.271 401 E C -2.437 174.173 176.600 0.017 0.000 1.031 401 E CA -2.141 54.274 56.400 0.024 0.000 0.868 401 E CB 1.366 31.075 29.700 0.014 0.000 1.094 401 E HN 0.136 nan 8.360 nan 0.000 0.401 402 P HA -0.023 nan 4.420 nan 0.000 0.266 402 P C -0.924 176.369 177.300 -0.011 0.000 1.195 402 P CA 0.266 63.362 63.100 -0.005 0.000 0.768 402 P CB 0.468 32.161 31.700 -0.012 0.000 0.838 403 R N 0.998 121.485 120.500 -0.021 0.000 2.739 403 R HA 0.527 4.758 4.340 -0.182 0.000 0.271 403 R C -1.260 175.018 176.300 -0.037 0.000 1.010 403 R CA -1.072 55.012 56.100 -0.027 0.000 0.897 403 R CB 1.371 31.654 30.300 -0.027 0.000 1.236 403 R HN 0.260 nan 8.270 nan 0.000 0.466 404 K N 2.116 122.495 120.400 -0.035 0.000 2.201 404 K HA 0.472 4.682 4.320 -0.182 0.000 0.278 404 K C -0.841 175.730 176.600 -0.048 0.000 1.027 404 K CA -0.492 55.772 56.287 -0.040 0.000 0.909 404 K CB 0.842 33.323 32.500 -0.031 0.000 1.062 404 K HN 0.549 nan 8.250 nan 0.000 0.465 405 I N 5.870 126.405 120.570 -0.059 0.000 2.478 405 I HA 0.307 4.368 4.170 -0.182 0.000 0.287 405 I C -0.526 175.546 176.117 -0.075 0.000 1.042 405 I CA -0.689 60.570 61.300 -0.069 0.000 1.067 405 I CB 1.767 39.713 38.000 -0.091 0.000 1.233 405 I HN 0.472 nan 8.210 nan 0.000 0.431 406 I N 6.964 127.485 120.570 -0.082 0.000 2.321 406 I HA 0.423 4.483 4.170 -0.182 0.000 0.291 406 I C -0.541 175.468 176.117 -0.180 0.000 0.998 406 I CA -0.498 60.720 61.300 -0.136 0.000 1.227 406 I CB 1.096 39.016 38.000 -0.133 0.000 1.368 406 I HN 0.319 nan 8.210 nan 0.000 0.466 407 L N 6.301 127.394 121.223 -0.217 0.000 2.365 407 L HA 0.450 4.680 4.340 -0.182 0.000 0.273 407 L C -0.898 175.785 176.870 -0.312 0.000 1.000 407 L CA -0.805 53.935 54.840 -0.167 0.000 0.819 407 L CB 1.903 43.950 42.059 -0.020 0.000 1.284 407 L HN 0.553 nan 8.230 nan 0.000 0.418 408 H N 1.476 120.561 119.070 0.024 0.000 2.504 408 H HA 0.227 4.684 4.556 -0.164 0.000 0.322 408 H C -0.447 174.896 175.328 0.025 0.000 1.055 408 H CA -0.883 55.177 56.048 0.020 0.000 1.231 408 H CB 1.021 30.791 29.762 0.012 0.000 1.417 408 H HN 0.366 nan 8.280 nan 0.000 0.472 409 K N 2.270 122.736 120.400 0.110 0.000 2.436 409 K HA 0.349 4.559 4.320 -0.182 0.000 0.275 409 K C 0.303 176.946 176.600 0.071 0.000 0.999 409 K CA -0.312 56.018 56.287 0.072 0.000 0.980 409 K CB 0.799 33.323 32.500 0.040 0.000 0.919 409 K HN 0.621 nan 8.250 nan 0.000 0.484 410 G N 0.846 109.678 108.800 0.055 0.000 2.782 410 G HA2 0.077 3.928 3.960 -0.182 0.000 0.201 410 G HA3 0.077 3.928 3.960 -0.182 0.000 0.201 410 G C 0.288 175.204 174.900 0.028 0.000 1.374 410 G CA -0.803 44.322 45.100 0.041 0.000 1.039 410 G HN 0.592 nan 8.290 nan 0.000 0.576 411 S N -1.427 114.286 115.700 0.023 0.000 2.447 411 S HA -0.041 4.320 4.470 -0.182 0.000 0.233 411 S C 1.792 176.400 174.600 0.013 0.000 1.006 411 S CA 1.555 59.764 58.200 0.016 0.000 0.957 411 S CB -0.060 63.148 63.200 0.014 0.000 0.773 411 S HN 0.561 nan 8.310 nan 0.000 0.507 412 T N 0.590 115.154 114.554 0.016 0.000 3.228 412 T HA 0.514 4.754 4.350 -0.182 0.000 0.278 412 T C 0.445 175.146 174.700 0.001 0.000 1.014 412 T CA 0.663 62.770 62.100 0.011 0.000 0.904 412 T CB -0.589 68.291 68.868 0.020 0.000 1.110 412 T HN 0.557 nan 8.240 nan 0.000 0.541 413 G N 1.083 109.884 108.800 0.001 0.000 2.508 413 G HA2 -0.181 3.670 3.960 -0.182 0.000 0.220 413 G HA3 -0.181 3.670 3.960 -0.182 0.000 0.220 413 G C 0.394 175.295 174.900 0.003 0.000 1.287 413 G CA -0.126 44.964 45.100 -0.016 0.000 0.916 413 G HN 0.330 nan 8.290 nan 0.000 0.574 414 L N 1.516 122.723 121.223 -0.028 0.000 2.270 414 L HA 0.390 4.621 4.340 -0.182 0.000 0.210 414 L C 2.252 179.201 176.870 0.132 0.000 1.104 414 L CA 1.233 56.105 54.840 0.054 0.000 0.804 414 L CB -0.374 41.723 42.059 0.064 0.000 0.937 414 L HN 2.259 nan 8.230 nan 0.000 0.450 415 G N 0.692 109.526 108.800 0.057 0.000 2.203 415 G HA2 -0.272 3.579 3.960 -0.182 0.000 0.231 415 G HA3 -0.272 3.579 3.960 -0.182 0.000 0.231 415 G C -0.136 174.927 174.900 0.273 0.000 1.058 415 G CA 0.130 45.313 45.100 0.138 0.000 0.781 415 G HN 0.347 nan 8.290 nan 0.000 0.496 416 F N -1.526 118.478 119.950 0.090 0.000 2.643 416 F HA 0.761 5.254 4.527 -0.056 0.000 0.314 416 F C -0.493 175.393 175.800 0.144 0.000 1.096 416 F CA -1.863 56.214 58.000 0.128 0.000 0.953 416 F CB 0.879 39.908 39.000 0.049 0.000 1.345 416 F HN 0.004 nan 8.300 nan 0.000 0.468 417 N N 1.432 120.342 118.700 0.350 0.000 2.417 417 N HA 0.678 5.309 4.740 -0.182 0.000 0.300 417 N C -1.136 174.522 175.510 0.247 0.000 1.102 417 N CA -1.019 52.137 53.050 0.176 0.000 0.886 417 N CB 2.586 41.183 38.487 0.184 0.000 1.203 417 N HN 0.702 nan 8.380 nan 0.000 0.496 418 I N -1.236 119.398 120.570 0.106 0.000 2.525 418 I HA 0.726 4.786 4.170 -0.182 0.000 0.301 418 I C -0.654 175.522 176.117 0.100 0.000 0.992 418 I CA -0.855 60.504 61.300 0.097 0.000 1.162 418 I CB 1.656 39.633 38.000 -0.038 0.000 1.332 418 I HN 0.161 nan 8.210 nan 0.000 0.458 419 V N 4.376 124.331 119.914 0.070 0.000 2.962 419 V HA 0.987 4.998 4.120 -0.182 0.000 0.313 419 V C 0.243 176.294 176.094 -0.070 0.000 1.099 419 V CA 0.714 63.032 62.300 0.030 0.000 0.971 419 V CB 1.444 33.177 31.823 -0.151 0.000 1.028 419 V HN 1.449 nan 8.190 nan 0.000 0.430 420 G N 3.194 112.059 108.800 0.108 0.000 2.447 420 G HA2 0.426 4.277 3.960 -0.182 0.000 0.220 420 G HA3 0.426 4.277 3.960 -0.182 0.000 0.220 420 G C 0.797 175.924 174.900 0.379 0.000 1.261 420 G CA 0.091 45.375 45.100 0.307 0.000 1.000 420 G HN 2.436 nan 8.290 nan 0.000 0.515 421 G N -0.936 108.061 108.800 0.328 0.000 2.283 421 G HA2 -0.136 3.715 3.960 -0.182 0.000 0.280 421 G HA3 -0.136 3.715 3.960 -0.182 0.000 0.280 421 G C 0.834 175.871 174.900 0.228 0.000 1.029 421 G CA 1.611 46.852 45.100 0.236 0.000 0.840 421 G HN 1.058 nan 8.290 nan 0.000 0.505 422 E N -0.729 119.612 120.200 0.234 0.000 2.276 422 E HA 0.081 4.321 4.350 -0.182 0.000 0.193 422 E C 0.843 177.508 176.600 0.110 0.000 0.983 422 E CA 0.930 57.424 56.400 0.156 0.000 0.861 422 E CB 0.467 30.259 29.700 0.153 0.000 0.817 422 E HN 0.532 nan 8.360 nan 0.000 0.485 423 D N -1.378 119.092 120.400 0.117 0.000 3.404 423 D HA 0.199 4.730 4.640 -0.182 0.000 0.329 423 D C 0.288 176.637 176.300 0.083 0.000 1.421 423 D CA 0.542 54.588 54.000 0.078 0.000 0.742 423 D CB -0.023 40.805 40.800 0.048 0.000 1.290 423 D HN 0.144 nan 8.370 nan 0.000 0.600 424 G N 1.613 110.474 108.800 0.102 0.000 2.143 424 G HA2 -0.306 3.545 3.960 -0.182 0.000 0.249 424 G HA3 -0.306 3.545 3.960 -0.182 0.000 0.249 424 G C 0.825 175.797 174.900 0.120 0.000 0.981 424 G CA 0.547 45.702 45.100 0.092 0.000 0.665 424 G HN 0.467 nan 8.290 nan 0.000 0.528 425 E N 0.794 121.101 120.200 0.178 0.000 2.474 425 E HA 0.422 4.662 4.350 -0.182 0.000 0.195 425 E C 1.154 177.984 176.600 0.383 0.000 1.039 425 E CA 1.171 57.718 56.400 0.244 0.000 0.881 425 E CB -0.036 29.802 29.700 0.229 0.000 0.970 425 E HN 2.024 nan 8.360 nan 0.000 0.486 426 G N 1.129 110.098 108.800 0.283 0.000 2.661 426 G HA2 -0.089 3.762 3.960 -0.182 0.000 0.685 426 G HA3 -0.089 3.762 3.960 -0.182 0.000 0.685 426 G C -0.861 174.146 174.900 0.178 0.000 1.298 426 G CA -0.300 44.896 45.100 0.160 0.000 0.855 426 G HN 0.114 nan 8.290 nan 0.000 0.560 427 I N 0.393 120.864 120.570 -0.165 0.000 2.406 427 I HA 0.675 4.736 4.170 -0.182 0.000 0.290 427 I C -0.245 175.656 176.117 -0.359 0.000 0.999 427 I CA -0.512 60.722 61.300 -0.110 0.000 1.124 427 I CB 1.112 39.050 38.000 -0.103 0.000 1.289 427 I HN 0.429 nan 8.210 nan 0.000 0.441 428 F N 4.125 124.047 119.950 -0.046 0.000 2.577 428 F HA 0.489 4.916 4.527 -0.166 0.000 0.318 428 F C 0.194 175.988 175.800 -0.010 0.000 1.065 428 F CA -1.123 56.864 58.000 -0.021 0.000 0.929 428 F CB 1.877 40.911 39.000 0.057 0.000 1.237 428 F HN -0.024 nan 8.300 nan 0.000 0.468 429 V N 1.702 121.691 119.914 0.125 0.000 2.470 429 V HA 0.131 4.142 4.120 -0.182 0.000 0.276 429 V C 0.517 176.668 176.094 0.094 0.000 1.040 429 V CA 0.355 62.713 62.300 0.096 0.000 1.008 429 V CB 0.923 32.688 31.823 -0.096 0.000 0.990 429 V HN 0.929 nan 8.190 nan 0.000 0.477 430 S N 3.869 119.701 115.700 0.219 0.000 2.603 430 S HA 0.384 4.744 4.470 -0.182 0.000 0.232 430 S C -0.288 174.514 174.600 0.337 0.000 1.016 430 S CA -0.261 58.105 58.200 0.277 0.000 0.976 430 S CB 0.179 63.536 63.200 0.262 0.000 0.921 430 S HN 0.638 nan 8.310 nan 0.000 0.516 431 F N 0.286 120.309 119.950 0.122 0.000 2.704 431 F HA 0.540 4.953 4.527 -0.190 0.000 0.312 431 F C -2.465 173.411 175.800 0.127 0.000 1.108 431 F CA -0.971 57.092 58.000 0.105 0.000 1.005 431 F CB 0.909 39.968 39.000 0.098 0.000 1.277 431 F HN 0.027 nan 8.300 nan 0.000 0.445 432 I N 6.516 126.761 120.570 -0.542 0.000 2.478 432 I HA 0.319 4.380 4.170 -0.182 0.000 0.287 432 I C -1.176 174.625 176.117 -0.526 0.000 1.042 432 I CA -1.035 60.092 61.300 -0.288 0.000 1.067 432 I CB 1.833 39.725 38.000 -0.181 0.000 1.233 432 I HN 0.492 nan 8.210 nan 0.000 0.431 433 L N 6.659 127.805 121.223 -0.128 0.000 2.418 433 L HA 0.396 4.627 4.340 -0.182 0.000 0.274 433 L C 0.746 177.593 176.870 -0.039 0.000 1.135 433 L CA 0.335 55.181 54.840 0.010 0.000 0.870 433 L CB 0.703 42.896 42.059 0.224 0.000 1.154 433 L HN 0.728 nan 8.230 nan 0.000 0.462 434 A N 4.418 127.203 122.820 -0.059 0.000 2.548 434 A HA 0.431 4.642 4.320 -0.182 0.000 0.247 434 A C 1.389 178.976 177.584 0.004 0.000 1.067 434 A CA 0.451 52.467 52.037 -0.035 0.000 0.757 434 A CB -0.780 18.205 19.000 -0.024 0.000 0.996 434 A HN 1.875 nan 8.150 nan 0.000 0.504 435 G N 1.686 110.485 108.800 -0.001 0.000 2.162 435 G HA2 0.012 3.863 3.960 -0.182 0.000 0.260 435 G HA3 0.012 3.863 3.960 -0.182 0.000 0.260 435 G C 0.804 175.718 174.900 0.024 0.000 0.976 435 G CA 0.628 45.735 45.100 0.011 0.000 0.655 435 G HN 1.882 nan 8.290 nan 0.000 0.533 436 G N -0.537 108.282 108.800 0.032 0.000 2.511 436 G HA2 0.664 4.515 3.960 -0.182 0.000 0.316 436 G HA3 0.664 4.515 3.960 -0.182 0.000 0.316 436 G C -0.659 174.271 174.900 0.050 0.000 1.210 436 G CA -0.472 44.657 45.100 0.050 0.000 0.969 436 G HN 0.037 nan 8.290 nan 0.000 0.492 437 P HA -0.134 nan 4.420 nan 0.000 0.215 437 P C 2.122 179.458 177.300 0.061 0.000 1.157 437 P CA 2.326 65.469 63.100 0.070 0.000 0.874 437 P CB 0.154 31.908 31.700 0.089 0.000 0.790 438 A N -0.380 122.495 122.820 0.091 0.000 1.902 438 A HA -0.243 3.968 4.320 -0.182 0.000 0.217 438 A C 2.227 179.802 177.584 -0.015 0.000 1.181 438 A CA 2.166 54.231 52.037 0.047 0.000 0.623 438 A CB -1.618 17.456 19.000 0.123 0.000 0.818 438 A HN 0.153 nan 8.150 nan 0.000 0.443 439 D N 0.043 120.439 120.400 -0.006 0.000 2.092 439 D HA -0.136 4.395 4.640 -0.182 0.000 0.193 439 D C 1.779 178.061 176.300 -0.031 0.000 0.994 439 D CA 1.444 55.421 54.000 -0.038 0.000 0.828 439 D CB -0.302 40.475 40.800 -0.037 0.000 0.963 439 D HN 0.383 nan 8.370 nan 0.000 0.450 440 L N 0.078 121.295 121.223 -0.009 0.000 2.201 440 L HA -0.100 4.130 4.340 -0.182 0.000 0.212 440 L C 2.578 179.443 176.870 -0.009 0.000 1.105 440 L CA 1.074 55.910 54.840 -0.006 0.000 0.775 440 L CB -0.444 41.620 42.059 0.008 0.000 0.913 440 L HN 0.093 nan 8.230 nan 0.000 0.440 441 S N -0.140 115.555 115.700 -0.009 0.000 2.382 441 S HA -0.129 4.231 4.470 -0.182 0.000 0.228 441 S C 1.783 176.359 174.600 -0.039 0.000 1.027 441 S CA 1.374 59.564 58.200 -0.017 0.000 0.991 441 S CB -0.285 62.903 63.200 -0.022 0.000 0.823 441 S HN 0.616 nan 8.310 nan 0.000 0.469 442 G N 0.253 109.021 108.800 -0.055 0.000 2.179 442 G HA2 -0.288 3.563 3.960 -0.182 0.000 0.260 442 G HA3 -0.288 3.563 3.960 -0.182 0.000 0.260 442 G C 0.620 175.466 174.900 -0.091 0.000 0.977 442 G CA 0.724 45.782 45.100 -0.069 0.000 0.641 442 G HN 0.613 nan 8.290 nan 0.000 0.533 443 E N -0.464 119.678 120.200 -0.096 0.000 2.075 443 E HA 0.296 4.537 4.350 -0.182 0.000 0.190 443 E C 1.332 177.842 176.600 -0.150 0.000 0.969 443 E CA 0.017 56.351 56.400 -0.111 0.000 0.815 443 E CB 0.195 29.839 29.700 -0.094 0.000 0.776 443 E HN 0.505 nan 8.360 nan 0.000 0.457 444 L N 2.367 123.483 121.223 -0.179 0.000 2.439 444 L HA 0.198 4.429 4.340 -0.182 0.000 0.269 444 L C 0.408 177.147 176.870 -0.219 0.000 1.179 444 L CA 0.046 54.745 54.840 -0.237 0.000 0.828 444 L CB 0.432 42.276 42.059 -0.359 0.000 1.106 444 L HN 0.143 nan 8.230 nan 0.000 0.467 445 R N 2.107 122.473 120.500 -0.223 0.000 2.808 445 R HA 0.524 4.755 4.340 -0.182 0.000 0.272 445 R C -0.912 175.284 176.300 -0.174 0.000 0.995 445 R CA -1.139 54.836 56.100 -0.209 0.000 0.917 445 R CB 1.146 31.279 30.300 -0.278 0.000 1.217 445 R HN 0.400 nan 8.270 nan 0.000 0.471 446 R N 0.281 120.687 120.500 -0.158 0.000 2.523 446 R HA 0.052 4.283 4.340 -0.182 0.000 0.281 446 R C 0.645 176.770 176.300 -0.292 0.000 0.969 446 R CA 2.166 58.139 56.100 -0.211 0.000 1.093 446 R CB 0.327 30.550 30.300 -0.129 0.000 0.917 446 R HN 1.051 nan 8.270 nan 0.000 0.408 447 G N 2.421 110.808 108.800 -0.688 0.000 2.195 447 G HA2 -0.231 3.620 3.960 -0.182 0.000 0.246 447 G HA3 -0.231 3.620 3.960 -0.182 0.000 0.246 447 G C -0.145 174.818 174.900 0.106 0.000 0.984 447 G CA -0.031 44.691 45.100 -0.628 0.000 0.633 447 G HN 0.617 nan 8.290 nan 0.000 0.525 448 D N 0.627 121.095 120.400 0.115 0.000 2.458 448 D HA 0.316 4.847 4.640 -0.182 0.000 0.243 448 D C 0.879 177.189 176.300 0.017 0.000 1.146 448 D CA 0.136 54.201 54.000 0.108 0.000 0.877 448 D CB 0.647 41.422 40.800 -0.042 0.000 1.176 448 D HN 0.465 nan 8.370 nan 0.000 0.461 449 R N 3.130 123.564 120.500 -0.111 0.000 2.297 449 R HA 0.220 4.450 4.340 -0.182 0.000 0.308 449 R C -0.236 175.887 176.300 -0.295 0.000 1.029 449 R CA -0.711 55.083 56.100 -0.510 0.000 0.929 449 R CB 0.486 30.422 30.300 -0.607 0.000 1.046 449 R HN 0.315 nan 8.270 nan 0.000 0.461 450 I N 7.545 127.942 120.570 -0.288 0.000 2.379 450 I HA -0.002 4.058 4.170 -0.182 0.000 0.290 450 I C 1.012 177.041 176.117 -0.146 0.000 1.063 450 I CA 0.243 61.447 61.300 -0.160 0.000 1.351 450 I CB 0.836 38.787 38.000 -0.082 0.000 1.410 450 I HN 0.809 nan 8.210 nan 0.000 0.505 451 L N 4.569 125.728 121.223 -0.106 0.000 2.357 451 L HA 0.099 4.329 4.340 -0.182 0.000 0.211 451 L C 0.699 177.538 176.870 -0.053 0.000 1.075 451 L CA 0.461 55.253 54.840 -0.080 0.000 0.830 451 L CB 0.050 42.070 42.059 -0.065 0.000 0.996 451 L HN 0.755 nan 8.230 nan 0.000 0.467 452 S N -1.088 114.585 115.700 -0.045 0.000 2.537 452 S HA 0.666 5.027 4.470 -0.182 0.000 0.270 452 S C -0.999 173.588 174.600 -0.022 0.000 1.142 452 S CA -0.716 57.466 58.200 -0.030 0.000 0.870 452 S CB 2.481 65.666 63.200 -0.026 0.000 1.112 452 S HN -0.202 nan 8.310 nan 0.000 0.466 453 V N 2.727 122.633 119.914 -0.014 0.000 2.525 453 V HA 0.507 4.518 4.120 -0.182 0.000 0.299 453 V C -0.438 175.651 176.094 -0.009 0.000 1.034 453 V CA -0.899 61.398 62.300 -0.006 0.000 0.863 453 V CB 1.196 33.022 31.823 0.005 0.000 0.999 453 V HN 1.047 nan 8.190 nan 0.000 0.423 454 N N 3.891 122.583 118.700 -0.012 0.000 2.708 454 N HA -0.224 4.407 4.740 -0.182 0.000 0.251 454 N C 1.195 176.698 175.510 -0.011 0.000 1.017 454 N CA 1.760 54.802 53.050 -0.013 0.000 0.742 454 N CB -0.911 37.569 38.487 -0.010 0.000 0.943 454 N HN 1.599 nan 8.380 nan 0.000 0.539 455 G N -3.422 105.370 108.800 -0.013 0.000 2.176 455 G HA2 -0.297 3.554 3.960 -0.182 0.000 0.253 455 G HA3 -0.297 3.554 3.960 -0.182 0.000 0.253 455 G C 0.026 174.919 174.900 -0.010 0.000 0.979 455 G CA 0.280 45.373 45.100 -0.011 0.000 0.641 455 G HN 0.480 nan 8.290 nan 0.000 0.530 456 V N 0.786 120.693 119.914 -0.011 0.000 2.612 456 V HA 0.572 4.582 4.120 -0.182 0.000 0.301 456 V C 0.385 176.472 176.094 -0.013 0.000 1.046 456 V CA -1.034 61.260 62.300 -0.010 0.000 0.946 456 V CB 1.830 33.648 31.823 -0.009 0.000 1.003 456 V HN 0.315 nan 8.190 nan 0.000 0.459 457 N N 3.478 122.171 118.700 -0.011 0.000 2.439 457 N HA 0.263 4.893 4.740 -0.182 0.000 0.243 457 N C 0.152 175.653 175.510 -0.015 0.000 1.088 457 N CA -0.027 53.014 53.050 -0.014 0.000 0.940 457 N CB 0.617 39.099 38.487 -0.009 0.000 1.180 457 N HN 0.668 nan 8.380 nan 0.000 0.505 458 L N 3.309 124.518 121.223 -0.024 0.000 2.628 458 L HA 0.224 4.455 4.340 -0.182 0.000 0.229 458 L C 1.969 178.817 176.870 -0.036 0.000 1.137 458 L CA -0.165 54.658 54.840 -0.028 0.000 0.909 458 L CB 0.054 42.091 42.059 -0.037 0.000 1.137 458 L HN 0.423 nan 8.230 nan 0.000 0.470 459 R N 0.858 121.339 120.500 -0.033 0.000 2.113 459 R HA -0.158 4.072 4.340 -0.182 0.000 0.244 459 R C 0.818 177.112 176.300 -0.009 0.000 1.142 459 R CA 1.461 57.542 56.100 -0.032 0.000 0.953 459 R CB -0.209 30.080 30.300 -0.018 0.000 0.860 459 R HN 0.437 nan 8.270 nan 0.000 0.438 460 N N -0.148 118.554 118.700 0.005 0.000 2.234 460 N HA 0.151 4.782 4.740 -0.182 0.000 0.227 460 N C -0.629 174.897 175.510 0.028 0.000 1.151 460 N CA 0.021 53.085 53.050 0.024 0.000 0.865 460 N CB 1.140 39.641 38.487 0.023 0.000 1.066 460 N HN 0.123 nan 8.380 nan 0.000 0.515 461 A N 1.181 124.012 122.820 0.018 0.000 2.462 461 A HA 0.294 4.504 4.320 -0.182 0.000 0.243 461 A C 1.109 178.720 177.584 0.046 0.000 1.076 461 A CA -0.175 51.875 52.037 0.021 0.000 0.773 461 A CB 0.053 19.053 19.000 0.000 0.000 1.010 461 A HN 0.291 nan 8.150 nan 0.000 0.493 462 T N -0.560 114.027 114.554 0.055 0.000 2.813 462 T HA 0.096 4.337 4.350 -0.182 0.000 0.297 462 T C 1.242 176.001 174.700 0.099 0.000 1.036 462 T CA 0.421 62.574 62.100 0.089 0.000 1.044 462 T CB 0.281 69.199 68.868 0.084 0.000 0.993 462 T HN 0.686 nan 8.240 nan 0.000 0.535 463 H N 0.935 120.036 119.070 0.052 0.000 2.321 463 H HA -0.148 4.307 4.556 -0.168 0.000 0.295 463 H C 1.817 177.160 175.328 0.025 0.000 1.102 463 H CA 2.716 58.790 56.048 0.043 0.000 1.266 463 H CB 0.038 29.828 29.762 0.048 0.000 1.363 463 H HN 0.808 nan 8.280 nan 0.000 0.492 464 E N 0.275 120.579 120.200 0.174 0.000 2.107 464 E HA -0.108 4.133 4.350 -0.182 0.000 0.191 464 E C 2.578 179.204 176.600 0.042 0.000 0.982 464 E CA 0.788 57.255 56.400 0.110 0.000 0.809 464 E CB -0.078 29.675 29.700 0.088 0.000 0.756 464 E HN 0.565 nan 8.360 nan 0.000 0.459 465 Q N -0.023 119.797 119.800 0.032 0.000 2.084 465 Q HA -0.108 4.123 4.340 -0.182 0.000 0.202 465 Q C 2.215 178.206 176.000 -0.014 0.000 0.978 465 Q CA 1.465 57.275 55.803 0.010 0.000 0.844 465 Q CB -0.200 28.547 28.738 0.014 0.000 0.898 465 Q HN 0.308 nan 8.270 nan 0.000 0.426 466 A N 0.986 123.784 122.820 -0.036 0.000 1.898 466 A HA -0.080 4.131 4.320 -0.182 0.000 0.216 466 A C 2.299 179.833 177.584 -0.084 0.000 1.181 466 A CA 1.446 53.443 52.037 -0.066 0.000 0.620 466 A CB -0.806 18.136 19.000 -0.097 0.000 0.819 466 A HN 0.392 nan 8.150 nan 0.000 0.442 467 A N 0.074 122.830 122.820 -0.108 0.000 1.883 467 A HA 0.087 4.298 4.320 -0.182 0.000 0.217 467 A C 2.524 180.078 177.584 -0.050 0.000 1.186 467 A CA 2.345 54.329 52.037 -0.089 0.000 0.624 467 A CB -1.107 17.868 19.000 -0.042 0.000 0.822 467 A HN 1.080 nan 8.150 nan 0.000 0.444 468 A N -0.206 122.598 122.820 -0.026 0.000 1.883 468 A HA 0.122 4.333 4.320 -0.182 0.000 0.217 468 A C 2.546 180.117 177.584 -0.023 0.000 1.186 468 A CA 2.361 54.388 52.037 -0.017 0.000 0.624 468 A CB -1.130 17.867 19.000 -0.005 0.000 0.822 468 A HN 1.124 nan 8.150 nan 0.000 0.444 469 A N -0.476 122.329 122.820 -0.024 0.000 1.877 469 A HA -0.047 4.164 4.320 -0.182 0.000 0.216 469 A C 2.188 179.756 177.584 -0.027 0.000 1.186 469 A CA 1.574 53.599 52.037 -0.021 0.000 0.620 469 A CB -0.627 18.362 19.000 -0.018 0.000 0.822 469 A HN 0.465 nan 8.150 nan 0.000 0.443 470 L N -0.911 120.287 121.223 -0.042 0.000 2.141 470 L HA -0.139 4.092 4.340 -0.182 0.000 0.209 470 L C 2.380 179.210 176.870 -0.066 0.000 1.094 470 L CA 1.411 56.218 54.840 -0.055 0.000 0.763 470 L CB -0.259 41.743 42.059 -0.096 0.000 0.908 470 L HN 0.318 nan 8.230 nan 0.000 0.437 471 K N -0.301 120.061 120.400 -0.062 0.000 2.365 471 K HA -0.045 4.166 4.320 -0.182 0.000 0.199 471 K C 1.740 178.320 176.600 -0.033 0.000 1.045 471 K CA 0.539 56.794 56.287 -0.053 0.000 0.962 471 K CB 0.052 32.525 32.500 -0.045 0.000 0.759 471 K HN 0.241 nan 8.250 nan 0.000 0.469 472 R N 0.824 121.308 120.500 -0.026 0.000 2.319 472 R HA 0.148 4.379 4.340 -0.182 0.000 0.204 472 R C 0.180 176.472 176.300 -0.013 0.000 0.954 472 R CA -0.210 55.880 56.100 -0.016 0.000 1.066 472 R CB 0.158 30.451 30.300 -0.012 0.000 0.991 472 R HN 0.046 nan 8.270 nan 0.000 0.486 473 A N 1.182 123.992 122.820 -0.017 0.000 2.584 473 A HA 0.228 4.439 4.320 -0.182 0.000 0.239 473 A C 0.860 178.443 177.584 -0.002 0.000 1.043 473 A CA 0.628 52.658 52.037 -0.010 0.000 0.756 473 A CB 0.138 19.130 19.000 -0.013 0.000 0.963 473 A HN 0.371 nan 8.150 nan 0.000 0.511 474 G N -0.045 108.757 108.800 0.004 0.000 2.531 474 G HA2 0.450 4.301 3.960 -0.182 0.000 0.253 474 G HA3 0.450 4.301 3.960 -0.182 0.000 0.253 474 G C 1.042 175.958 174.900 0.028 0.000 1.439 474 G CA 0.676 45.784 45.100 0.013 0.000 1.056 474 G HN 1.198 nan 8.290 nan 0.000 0.555 475 Q N -1.545 118.282 119.800 0.045 0.000 2.226 475 Q HA 0.228 4.459 4.340 -0.182 0.000 0.204 475 Q C 1.554 177.632 176.000 0.131 0.000 0.975 475 Q CA 1.779 57.632 55.803 0.082 0.000 0.866 475 Q CB -0.284 nan 28.738 nan 0.000 0.915 475 Q HN 0.819 nan 8.270 nan 0.000 0.440 476 S N -1.028 114.713 115.700 0.069 0.000 2.614 476 S HA 0.606 4.966 4.470 -0.182 0.000 0.288 476 S C -1.309 173.248 174.600 -0.070 0.000 1.137 476 S CA -0.443 57.737 58.200 -0.034 0.000 0.992 476 S CB 1.754 64.966 63.200 0.019 0.000 1.026 476 S HN 0.459 nan 8.310 nan 0.000 0.486 477 V N 4.127 123.969 119.914 -0.120 0.000 2.540 477 V HA 0.535 4.545 4.120 -0.182 0.000 0.302 477 V C -0.024 176.021 176.094 -0.083 0.000 1.035 477 V CA -0.680 61.581 62.300 -0.066 0.000 0.873 477 V CB 2.005 33.815 31.823 -0.021 0.000 0.992 477 V HN 0.899 nan 8.190 nan 0.000 0.428 478 T N 6.270 120.791 114.554 -0.055 0.000 2.749 478 T HA 0.660 4.900 4.350 -0.182 0.000 0.287 478 T C -0.275 174.405 174.700 -0.034 0.000 0.970 478 T CA 0.040 62.109 62.100 -0.051 0.000 0.980 478 T CB 0.402 69.246 68.868 -0.041 0.000 0.924 478 T HN 0.388 nan 8.240 nan 0.000 0.456 479 I N 3.069 123.615 120.570 -0.040 0.000 2.474 479 I HA 0.441 4.502 4.170 -0.182 0.000 0.294 479 I C -0.427 175.660 176.117 -0.050 0.000 1.005 479 I CA -1.100 60.178 61.300 -0.036 0.000 1.113 479 I CB 2.059 40.035 38.000 -0.039 0.000 1.289 479 I HN 0.253 nan 8.210 nan 0.000 0.436 480 V N 5.533 125.419 119.914 -0.047 0.000 2.370 480 V HA 0.737 4.748 4.120 -0.182 0.000 0.283 480 V C 0.194 176.249 176.094 -0.065 0.000 1.023 480 V CA -0.342 61.927 62.300 -0.050 0.000 0.857 480 V CB 1.220 33.020 31.823 -0.039 0.000 0.985 480 V HN 0.835 nan 8.190 nan 0.000 0.443 481 A N 4.579 127.357 122.820 -0.070 0.000 2.413 481 A HA 0.888 5.099 4.320 -0.182 0.000 0.307 481 A C -0.802 176.755 177.584 -0.045 0.000 1.087 481 A CA -0.695 51.294 52.037 -0.081 0.000 0.750 481 A CB 2.003 20.936 19.000 -0.111 0.000 1.296 481 A HN 0.736 nan 8.150 nan 0.000 0.423 482 Q N 0.498 120.280 119.800 -0.030 0.000 2.285 482 Q HA 0.405 4.636 4.340 -0.182 0.000 0.269 482 Q C -2.122 173.935 176.000 0.095 0.000 1.030 482 Q CA -0.646 55.171 55.803 0.023 0.000 0.788 482 Q CB 1.775 30.515 28.738 0.004 0.000 1.266 482 Q HN 0.748 nan 8.270 nan 0.000 0.438 483 Y N 3.739 124.030 120.300 -0.015 0.000 2.537 483 Y HA 0.225 4.659 4.550 -0.193 0.000 0.339 483 Y C -0.618 175.321 175.900 0.064 0.000 1.066 483 Y CA 0.338 58.445 58.100 0.011 0.000 1.357 483 Y CB 0.510 38.964 38.460 -0.009 0.000 1.175 483 Y HN 0.573 nan 8.280 nan 0.000 0.525 484 R N 7.974 128.338 120.500 -0.227 0.000 2.681 484 R HA 0.191 4.422 4.340 -0.182 0.000 0.277 484 R C -2.067 174.134 176.300 -0.166 0.000 1.563 484 R CA -1.437 54.603 56.100 -0.100 0.000 1.673 484 R CB 0.700 31.110 30.300 0.184 0.000 1.258 484 R HN 0.469 nan 8.270 nan 0.000 0.650 485 P HA -0.146 nan 4.420 nan 0.000 0.217 485 P C 0.389 177.646 177.300 -0.071 0.000 1.150 485 P CA 1.269 64.182 63.100 -0.312 0.000 0.832 485 P CB 0.559 32.032 31.700 -0.378 0.000 0.787 486 E N 0.445 120.605 120.200 -0.066 0.000 2.106 486 E HA -0.155 4.086 4.350 -0.182 0.000 0.192 486 E C 2.100 178.684 176.600 -0.026 0.000 0.984 486 E CA 1.149 57.530 56.400 -0.032 0.000 0.806 486 E CB -0.669 29.017 29.700 -0.024 0.000 0.750 486 E HN 0.446 nan 8.360 nan 0.000 0.458 487 E N -0.494 119.718 120.200 0.020 0.000 2.072 487 E HA -0.182 4.059 4.350 -0.182 0.000 0.191 487 E C 1.649 178.160 176.600 -0.147 0.000 0.985 487 E CA 0.780 57.195 56.400 0.026 0.000 0.801 487 E CB -0.190 29.668 29.700 0.263 0.000 0.750 487 E HN 0.288 nan 8.360 nan 0.000 0.452 488 Y N 1.671 121.820 120.300 -0.251 0.000 2.497 488 Y HA -0.171 4.276 4.550 -0.171 0.000 0.292 488 Y C 2.367 178.191 175.900 -0.126 0.000 1.137 488 Y CA 1.178 59.101 58.100 -0.296 0.000 1.285 488 Y CB -0.156 38.222 38.460 -0.137 0.000 0.991 488 Y HN -0.002 nan 8.280 nan 0.000 0.556 489 S N -0.504 115.106 115.700 -0.149 0.000 2.500 489 S HA -0.179 4.182 4.470 -0.182 0.000 0.239 489 S C 1.962 176.388 174.600 -0.291 0.000 0.989 489 S CA 0.781 58.874 58.200 -0.178 0.000 0.951 489 S CB -0.460 62.683 63.200 -0.095 0.000 0.759 489 S HN 0.534 nan 8.310 nan 0.000 0.523 490 R N -0.810 119.433 120.500 -0.429 0.000 2.237 490 R HA 0.115 4.345 4.340 -0.182 0.000 0.219 490 R C 0.970 176.792 176.300 -0.797 0.000 1.080 490 R CA 1.309 57.042 56.100 -0.613 0.000 0.995 490 R CB -0.159 29.671 30.300 -0.784 0.000 0.875 490 R HN 0.545 nan 8.270 nan 0.000 0.462 491 F N -0.558 119.080 119.950 -0.520 0.000 2.490 491 F HA 0.241 4.668 4.527 -0.167 0.000 0.280 491 F C 0.471 175.996 175.800 -0.459 0.000 1.030 491 F CA 0.139 57.816 58.000 -0.538 0.000 1.367 491 F CB 0.505 39.027 39.000 -0.798 0.000 1.131 491 F HN -0.237 nan 8.300 nan 0.000 0.632 492 E N -0.506 119.450 120.200 -0.406 0.000 2.314 492 E HA 0.409 4.649 4.350 -0.182 0.000 0.272 492 E C -0.912 175.633 176.600 -0.091 0.000 0.884 492 E CA -0.538 55.768 56.400 -0.157 0.000 0.753 492 E CB 2.382 32.083 29.700 0.000 0.000 1.213 492 E HN -0.132 nan 8.360 nan 0.000 0.432 493 S N 0.000 115.680 115.700 -0.033 0.000 2.498 493 S HA 0.000 4.361 4.470 -0.182 0.000 0.327 493 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 493 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 493 S HN 0.000 nan 8.310 nan 0.000 0.517