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_A DATA FIRST_RESID 397 DATA SEQUENCE DFTREPRKII LHKGSTGLGF NIVGGEDGEG IFVSFILAGG PADLSGELRR DATA SEQUENCE GDRILSVNGV NLRNATHEQA AAALKRAXQS VTIVAQYRPE EYSRFES 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 397 D HA 0.000 nan 4.640 nan 0.000 0.175 397 D C 0.000 176.322 176.300 0.036 0.000 2.045 397 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 397 D CB 0.000 40.801 40.800 0.001 0.000 0.688 398 F N 0.144 120.123 119.950 0.048 0.000 2.456 398 F HA 0.098 4.633 4.527 0.013 0.000 0.298 398 F C 1.993 177.818 175.800 0.041 0.000 1.104 398 F CA 1.110 59.138 58.000 0.047 0.000 1.435 398 F CB -0.513 38.505 39.000 0.031 0.000 1.078 398 F HN 0.126 nan 8.300 nan 0.000 0.546 399 T N -3.027 111.269 114.554 -0.431 0.000 2.978 399 T HA 0.066 4.424 4.350 0.013 0.000 0.262 399 T C 1.077 175.733 174.700 -0.074 0.000 1.063 399 T CA 0.325 62.295 62.100 -0.216 0.000 1.140 399 T CB -0.271 68.384 68.868 -0.355 0.000 0.886 399 T HN 0.291 nan 8.240 nan 0.000 0.470 400 R N 1.285 121.746 120.500 -0.064 0.000 3.770 400 R HA -0.117 4.231 4.340 0.013 0.000 0.305 400 R C -0.748 175.540 176.300 -0.019 0.000 1.184 400 R CA 0.682 56.785 56.100 0.005 0.000 0.823 400 R CB -2.808 27.514 30.300 0.036 0.000 1.285 400 R HN 0.728 nan 8.270 nan 0.000 0.499 401 E N 1.789 121.952 120.200 -0.063 0.000 2.452 401 E HA 0.072 4.430 4.350 0.013 0.000 0.261 401 E C -2.007 174.568 176.600 -0.043 0.000 0.987 401 E CA -1.359 55.008 56.400 -0.055 0.000 0.926 401 E CB 0.317 29.970 29.700 -0.079 0.000 0.934 401 E HN 0.014 nan 8.360 nan 0.000 0.452 402 P HA -0.002 nan 4.420 nan 0.000 0.267 402 P C -0.950 176.319 177.300 -0.051 0.000 1.200 402 P CA 0.296 63.372 63.100 -0.040 0.000 0.772 402 P CB 0.584 32.261 31.700 -0.038 0.000 0.855 403 R N 0.755 121.219 120.500 -0.059 0.000 2.562 403 R HA 0.643 4.991 4.340 0.013 0.000 0.298 403 R C 0.111 176.371 176.300 -0.067 0.000 0.961 403 R CA -0.742 55.318 56.100 -0.066 0.000 0.881 403 R CB 0.730 30.983 30.300 -0.079 0.000 1.159 403 R HN 0.240 nan 8.270 nan 0.000 0.450 404 K N 3.124 123.488 120.400 -0.060 0.000 2.312 404 K HA 0.379 4.707 4.320 0.013 0.000 0.287 404 K C -0.245 176.315 176.600 -0.068 0.000 1.062 404 K CA -0.050 56.202 56.287 -0.058 0.000 0.934 404 K CB -0.001 32.471 32.500 -0.046 0.000 1.027 404 K HN 0.639 nan 8.250 nan 0.000 0.478 405 I N 3.446 123.969 120.570 -0.078 0.000 2.418 405 I HA 0.349 4.527 4.170 0.013 0.000 0.287 405 I C -0.521 175.537 176.117 -0.097 0.000 1.008 405 I CA -1.062 60.183 61.300 -0.092 0.000 1.104 405 I CB 1.802 39.733 38.000 -0.114 0.000 1.264 405 I HN 0.494 nan 8.210 nan 0.000 0.438 406 I N 7.303 127.806 120.570 -0.112 0.000 2.315 406 I HA 0.419 4.597 4.170 0.013 0.000 0.291 406 I C -0.145 175.814 176.117 -0.263 0.000 1.006 406 I CA -0.294 60.903 61.300 -0.171 0.000 1.265 406 I CB 1.050 38.956 38.000 -0.157 0.000 1.387 406 I HN 0.400 nan 8.210 nan 0.000 0.475 407 L N 6.604 127.652 121.223 -0.292 0.000 2.354 407 L HA 0.455 4.803 4.340 0.013 0.000 0.269 407 L C -0.802 175.822 176.870 -0.412 0.000 1.005 407 L CA -0.813 53.859 54.840 -0.280 0.000 0.819 407 L CB 2.045 44.061 42.059 -0.072 0.000 1.311 407 L HN 0.534 nan 8.230 nan 0.000 0.423 408 H N 1.150 120.233 119.070 0.021 0.000 2.511 408 H HA 0.319 4.883 4.556 0.013 0.000 0.328 408 H C -0.794 174.547 175.328 0.021 0.000 1.044 408 H CA -0.851 55.208 56.048 0.017 0.000 1.212 408 H CB 1.216 30.983 29.762 0.010 0.000 1.428 408 H HN 0.308 nan 8.280 nan 0.000 0.483 409 K N 1.991 122.460 120.400 0.115 0.000 2.436 409 K HA 0.142 4.470 4.320 0.013 0.000 0.275 409 K C 0.833 177.474 176.600 0.067 0.000 0.999 409 K CA -0.005 56.324 56.287 0.070 0.000 0.980 409 K CB 0.761 33.286 32.500 0.042 0.000 0.919 409 K HN 0.774 nan 8.250 nan 0.000 0.484 410 G N 0.336 109.166 108.800 0.051 0.000 2.543 410 G HA2 0.010 3.978 3.960 0.013 0.000 0.267 410 G HA3 0.010 3.978 3.960 0.013 0.000 0.267 410 G C 0.631 175.546 174.900 0.024 0.000 1.406 410 G CA -0.544 44.578 45.100 0.037 0.000 1.048 410 G HN 0.523 nan 8.290 nan 0.000 0.548 411 S N -0.847 114.865 115.700 0.019 0.000 2.447 411 S HA -0.067 4.411 4.470 0.013 0.000 0.233 411 S C 1.850 176.455 174.600 0.008 0.000 1.006 411 S CA 1.630 59.837 58.200 0.012 0.000 0.957 411 S CB -0.160 63.047 63.200 0.011 0.000 0.773 411 S HN 0.848 nan 8.310 nan 0.000 0.507 412 T N -1.564 112.997 114.554 0.011 0.000 3.380 412 T HA 0.603 4.961 4.350 0.013 0.000 0.289 412 T C 0.620 175.317 174.700 -0.004 0.000 1.012 412 T CA 0.166 62.268 62.100 0.004 0.000 0.944 412 T CB 0.379 69.253 68.868 0.010 0.000 1.172 412 T HN 0.479 nan 8.240 nan 0.000 0.502 413 G N 1.575 110.374 108.800 -0.003 0.000 2.482 413 G HA2 -0.169 3.799 3.960 0.013 0.000 0.214 413 G HA3 -0.169 3.799 3.960 0.013 0.000 0.214 413 G C 0.192 175.092 174.900 0.000 0.000 1.271 413 G CA -0.327 44.761 45.100 -0.020 0.000 0.944 413 G HN 0.388 nan 8.290 nan 0.000 0.568 414 L N 1.530 122.737 121.223 -0.027 0.000 2.341 414 L HA 0.395 4.743 4.340 0.013 0.000 0.214 414 L C 2.236 179.185 176.870 0.132 0.000 1.115 414 L CA 1.246 56.120 54.840 0.057 0.000 0.820 414 L CB -0.348 41.761 42.059 0.083 0.000 0.944 414 L HN 2.268 nan 8.230 nan 0.000 0.452 415 G N 0.665 109.500 108.800 0.058 0.000 2.203 415 G HA2 -0.274 3.694 3.960 0.013 0.000 0.231 415 G HA3 -0.274 3.694 3.960 0.013 0.000 0.231 415 G C -0.126 174.937 174.900 0.272 0.000 1.058 415 G CA 0.142 45.322 45.100 0.133 0.000 0.781 415 G HN 0.348 nan 8.290 nan 0.000 0.496 416 F N -1.541 118.458 119.950 0.083 0.000 2.643 416 F HA 0.758 5.292 4.527 0.011 0.000 0.314 416 F C -0.467 175.414 175.800 0.134 0.000 1.096 416 F CA -1.875 56.200 58.000 0.125 0.000 0.953 416 F CB 0.889 39.919 39.000 0.051 0.000 1.345 416 F HN 0.008 nan 8.300 nan 0.000 0.468 417 N N 1.672 120.570 118.700 0.331 0.000 2.443 417 N HA 0.650 5.398 4.740 0.013 0.000 0.295 417 N C -1.058 174.590 175.510 0.230 0.000 1.076 417 N CA -1.016 52.125 53.050 0.152 0.000 0.919 417 N CB 2.512 41.082 38.487 0.137 0.000 1.176 417 N HN 0.703 nan 8.380 nan 0.000 0.487 418 I N -1.120 119.505 120.570 0.091 0.000 2.498 418 I HA 0.704 4.883 4.170 0.013 0.000 0.301 418 I C -0.582 175.601 176.117 0.111 0.000 0.984 418 I CA -0.849 60.507 61.300 0.094 0.000 1.204 418 I CB 1.550 39.521 38.000 -0.048 0.000 1.362 418 I HN 0.170 nan 8.210 nan 0.000 0.471 419 V N 4.632 124.605 119.914 0.097 0.000 2.962 419 V HA 0.984 5.112 4.120 0.013 0.000 0.313 419 V C 0.244 176.349 176.094 0.019 0.000 1.099 419 V CA 0.720 63.071 62.300 0.086 0.000 0.971 419 V CB 1.412 33.183 31.823 -0.087 0.000 1.028 419 V HN 1.442 nan 8.190 nan 0.000 0.430 420 G N 3.260 112.184 108.800 0.206 0.000 2.447 420 G HA2 0.430 4.398 3.960 0.013 0.000 0.220 420 G HA3 0.430 4.398 3.960 0.013 0.000 0.220 420 G C 0.807 175.955 174.900 0.413 0.000 1.261 420 G CA 0.116 45.454 45.100 0.398 0.000 1.000 420 G HN 2.444 nan 8.290 nan 0.000 0.515 421 G N -1.037 107.971 108.800 0.347 0.000 2.249 421 G HA2 -0.141 3.827 3.960 0.013 0.000 0.273 421 G HA3 -0.141 3.827 3.960 0.013 0.000 0.273 421 G C 0.826 175.864 174.900 0.230 0.000 1.036 421 G CA 1.572 46.819 45.100 0.245 0.000 0.824 421 G HN 1.081 nan 8.290 nan 0.000 0.504 422 E N -0.836 119.503 120.200 0.231 0.000 2.340 422 E HA 0.242 4.600 4.350 0.013 0.000 0.194 422 E C 1.508 178.171 176.600 0.104 0.000 0.996 422 E CA 1.243 57.733 56.400 0.150 0.000 0.869 422 E CB 0.366 30.151 29.700 0.141 0.000 0.835 422 E HN 1.111 nan 8.360 nan 0.000 0.493 423 D N -1.084 119.383 120.400 0.112 0.000 3.484 423 D HA 0.356 5.004 4.640 0.013 0.000 0.315 423 D C 0.826 177.173 176.300 0.079 0.000 1.516 423 D CA 0.323 54.367 54.000 0.073 0.000 0.755 423 D CB -0.570 40.256 40.800 0.043 0.000 1.306 423 D HN 0.081 nan 8.370 nan 0.000 0.615 424 G N 1.041 109.900 108.800 0.100 0.000 2.143 424 G HA2 -0.278 3.690 3.960 0.013 0.000 0.249 424 G HA3 -0.278 3.690 3.960 0.013 0.000 0.249 424 G C 1.014 175.986 174.900 0.119 0.000 0.981 424 G CA 0.879 46.034 45.100 0.091 0.000 0.665 424 G HN 1.008 nan 8.290 nan 0.000 0.528 425 E N 0.849 121.154 120.200 0.175 0.000 2.479 425 E HA 0.412 4.770 4.350 0.013 0.000 0.193 425 E C 1.196 178.024 176.600 0.380 0.000 1.049 425 E CA 1.205 57.751 56.400 0.242 0.000 0.870 425 E CB -0.046 29.790 29.700 0.226 0.000 0.944 425 E HN 2.017 nan 8.360 nan 0.000 0.492 426 G N 1.130 110.100 108.800 0.284 0.000 2.655 426 G HA2 -0.100 3.868 3.960 0.013 0.000 0.680 426 G HA3 -0.100 3.868 3.960 0.013 0.000 0.680 426 G C -0.852 174.166 174.900 0.196 0.000 1.302 426 G CA -0.289 44.911 45.100 0.167 0.000 0.872 426 G HN 0.118 nan 8.290 nan 0.000 0.540 427 I N 0.405 120.907 120.570 -0.113 0.000 2.406 427 I HA 0.655 4.833 4.170 0.013 0.000 0.290 427 I C -0.267 175.674 176.117 -0.295 0.000 0.999 427 I CA -0.533 60.725 61.300 -0.069 0.000 1.124 427 I CB 1.005 38.956 38.000 -0.081 0.000 1.289 427 I HN 0.421 nan 8.210 nan 0.000 0.441 428 F N 4.255 124.180 119.950 -0.042 0.000 2.577 428 F HA 0.493 5.029 4.527 0.016 0.000 0.318 428 F C 0.236 176.025 175.800 -0.019 0.000 1.065 428 F CA -1.115 56.865 58.000 -0.033 0.000 0.929 428 F CB 1.922 40.923 39.000 0.003 0.000 1.237 428 F HN -0.023 nan 8.300 nan 0.000 0.468 429 V N 1.902 121.884 119.914 0.114 0.000 2.427 429 V HA 0.086 4.214 4.120 0.013 0.000 0.268 429 V C 0.619 176.749 176.094 0.059 0.000 1.046 429 V CA 0.310 62.659 62.300 0.082 0.000 0.970 429 V CB 0.759 32.516 31.823 -0.109 0.000 1.001 429 V HN 0.961 nan 8.190 nan 0.000 0.476 430 S N 4.214 120.030 115.700 0.194 0.000 2.492 430 S HA 0.253 4.731 4.470 0.013 0.000 0.218 430 S C -0.022 174.753 174.600 0.291 0.000 1.016 430 S CA 0.001 58.350 58.200 0.248 0.000 0.916 430 S CB 0.171 63.527 63.200 0.260 0.000 0.791 430 S HN 0.587 nan 8.310 nan 0.000 0.513 431 F N 0.451 120.461 119.950 0.100 0.000 2.639 431 F HA 0.597 5.129 4.527 0.009 0.000 0.320 431 F C -2.193 173.676 175.800 0.115 0.000 1.128 431 F CA -1.133 56.922 58.000 0.092 0.000 1.037 431 F CB 1.264 40.319 39.000 0.092 0.000 1.288 431 F HN -0.020 nan 8.300 nan 0.000 0.463 432 I N 7.018 127.356 120.570 -0.387 0.000 2.410 432 I HA 0.299 4.477 4.170 0.013 0.000 0.286 432 I C -1.092 174.796 176.117 -0.382 0.000 1.009 432 I CA -1.059 60.124 61.300 -0.194 0.000 1.111 432 I CB 1.739 39.648 38.000 -0.152 0.000 1.262 432 I HN 0.459 nan 8.210 nan 0.000 0.443 433 L N 6.822 128.005 121.223 -0.066 0.000 2.418 433 L HA 0.403 4.751 4.340 0.013 0.000 0.274 433 L C 0.735 177.588 176.870 -0.028 0.000 1.135 433 L CA 0.296 55.150 54.840 0.023 0.000 0.870 433 L CB 0.736 42.931 42.059 0.227 0.000 1.154 433 L HN 0.719 nan 8.230 nan 0.000 0.462 434 A N 4.440 127.228 122.820 -0.054 0.000 2.548 434 A HA 0.425 4.753 4.320 0.013 0.000 0.247 434 A C 1.398 178.984 177.584 0.003 0.000 1.067 434 A CA 0.436 52.452 52.037 -0.035 0.000 0.757 434 A CB -0.863 18.121 19.000 -0.026 0.000 0.996 434 A HN 1.918 nan 8.150 nan 0.000 0.504 435 G N 1.812 110.611 108.800 -0.002 0.000 2.155 435 G HA2 -0.003 3.965 3.960 0.013 0.000 0.257 435 G HA3 -0.003 3.965 3.960 0.013 0.000 0.257 435 G C 0.811 175.726 174.900 0.024 0.000 0.983 435 G CA 0.764 45.870 45.100 0.011 0.000 0.676 435 G HN 1.872 nan 8.290 nan 0.000 0.528 436 G N -0.626 108.193 108.800 0.033 0.000 2.522 436 G HA2 0.649 4.617 3.960 0.013 0.000 0.304 436 G HA3 0.649 4.617 3.960 0.013 0.000 0.304 436 G C -0.633 174.295 174.900 0.047 0.000 1.210 436 G CA -0.480 44.650 45.100 0.050 0.000 0.960 436 G HN 0.050 nan 8.290 nan 0.000 0.497 437 P HA -0.134 nan 4.420 nan 0.000 0.215 437 P C 2.127 179.453 177.300 0.043 0.000 1.157 437 P CA 2.276 65.410 63.100 0.056 0.000 0.874 437 P CB 0.158 31.901 31.700 0.070 0.000 0.790 438 A N -0.306 122.559 122.820 0.075 0.000 1.902 438 A HA -0.256 4.072 4.320 0.013 0.000 0.217 438 A C 2.231 179.800 177.584 -0.026 0.000 1.181 438 A CA 2.262 54.316 52.037 0.029 0.000 0.623 438 A CB -1.654 17.401 19.000 0.092 0.000 0.818 438 A HN 0.161 nan 8.150 nan 0.000 0.443 439 D N -0.039 120.355 120.400 -0.012 0.000 2.084 439 D HA -0.126 4.522 4.640 0.013 0.000 0.194 439 D C 1.788 178.066 176.300 -0.036 0.000 0.990 439 D CA 1.429 55.404 54.000 -0.042 0.000 0.826 439 D CB -0.278 40.499 40.800 -0.039 0.000 0.971 439 D HN 0.397 nan 8.370 nan 0.000 0.453 440 L N 0.047 121.261 121.223 -0.015 0.000 2.201 440 L HA -0.095 4.253 4.340 0.013 0.000 0.212 440 L C 2.573 179.433 176.870 -0.017 0.000 1.105 440 L CA 1.109 55.942 54.840 -0.011 0.000 0.775 440 L CB -0.511 41.551 42.059 0.005 0.000 0.913 440 L HN 0.092 nan 8.230 nan 0.000 0.440 441 S N -0.173 115.514 115.700 -0.022 0.000 2.402 441 S HA -0.087 4.391 4.470 0.013 0.000 0.229 441 S C 1.780 176.350 174.600 -0.051 0.000 1.021 441 S CA 1.289 59.469 58.200 -0.033 0.000 0.974 441 S CB -0.186 62.987 63.200 -0.045 0.000 0.800 441 S HN 0.609 nan 8.310 nan 0.000 0.484 442 G N 0.275 109.036 108.800 -0.065 0.000 2.199 442 G HA2 -0.277 3.691 3.960 0.013 0.000 0.254 442 G HA3 -0.277 3.691 3.960 0.013 0.000 0.254 442 G C 0.648 175.488 174.900 -0.101 0.000 0.982 442 G CA 0.660 45.713 45.100 -0.077 0.000 0.632 442 G HN 0.599 nan 8.290 nan 0.000 0.529 443 E N -0.825 119.309 120.200 -0.110 0.000 2.075 443 E HA 0.293 4.651 4.350 0.013 0.000 0.190 443 E C 1.184 177.685 176.600 -0.165 0.000 0.969 443 E CA 0.029 56.353 56.400 -0.126 0.000 0.815 443 E CB 0.263 29.895 29.700 -0.113 0.000 0.776 443 E HN 0.377 nan 8.360 nan 0.000 0.457 444 L N 1.842 122.950 121.223 -0.191 0.000 2.461 444 L HA 0.100 4.448 4.340 0.013 0.000 0.272 444 L C -0.335 176.394 176.870 -0.235 0.000 1.197 444 L CA 0.661 55.350 54.840 -0.251 0.000 0.836 444 L CB 0.386 42.229 42.059 -0.361 0.000 1.105 444 L HN -0.049 nan 8.230 nan 0.000 0.477 445 R N 3.651 124.006 120.500 -0.242 0.000 2.795 445 R HA 0.556 4.905 4.340 0.013 0.000 0.275 445 R C -0.811 175.372 176.300 -0.195 0.000 0.981 445 R CA -1.078 54.885 56.100 -0.229 0.000 0.917 445 R CB 1.042 31.155 30.300 -0.312 0.000 1.202 445 R HN 0.456 nan 8.270 nan 0.000 0.469 446 R N 0.722 121.116 120.500 -0.176 0.000 2.537 446 R HA 0.089 4.437 4.340 0.013 0.000 0.281 446 R C 0.764 176.905 176.300 -0.264 0.000 0.988 446 R CA 1.610 57.584 56.100 -0.212 0.000 1.077 446 R CB 0.128 30.338 30.300 -0.150 0.000 0.932 446 R HN 1.044 nan 8.270 nan 0.000 0.409 447 G N 2.150 110.612 108.800 -0.563 0.000 2.175 447 G HA2 -0.234 3.734 3.960 0.013 0.000 0.244 447 G HA3 -0.234 3.734 3.960 0.013 0.000 0.244 447 G C -0.231 174.741 174.900 0.120 0.000 0.982 447 G CA -0.098 44.705 45.100 -0.495 0.000 0.641 447 G HN 0.618 nan 8.290 nan 0.000 0.527 448 D N 0.501 120.947 120.400 0.077 0.000 2.458 448 D HA 0.321 4.969 4.640 0.013 0.000 0.243 448 D C 0.906 177.196 176.300 -0.017 0.000 1.146 448 D CA 0.096 54.135 54.000 0.065 0.000 0.877 448 D CB 0.646 41.398 40.800 -0.079 0.000 1.176 448 D HN 0.445 nan 8.370 nan 0.000 0.461 449 R N 2.844 123.255 120.500 -0.149 0.000 2.308 449 R HA 0.219 4.567 4.340 0.013 0.000 0.305 449 R C -0.211 175.907 176.300 -0.302 0.000 1.053 449 R CA -0.683 55.094 56.100 -0.538 0.000 0.957 449 R CB 0.509 30.427 30.300 -0.636 0.000 1.022 449 R HN 0.329 nan 8.270 nan 0.000 0.461 450 I N 7.496 127.892 120.570 -0.289 0.000 2.322 450 I HA -0.008 4.170 4.170 0.013 0.000 0.292 450 I C 1.097 177.127 176.117 -0.144 0.000 1.060 450 I CA 0.240 61.443 61.300 -0.161 0.000 1.309 450 I CB 0.897 38.849 38.000 -0.081 0.000 1.415 450 I HN 0.796 nan 8.210 nan 0.000 0.492 451 L N 4.555 125.713 121.223 -0.109 0.000 2.253 451 L HA 0.065 4.413 4.340 0.013 0.000 0.205 451 L C 0.797 177.633 176.870 -0.056 0.000 1.078 451 L CA 0.573 55.363 54.840 -0.083 0.000 0.805 451 L CB -0.094 41.924 42.059 -0.069 0.000 0.963 451 L HN 0.761 nan 8.230 nan 0.000 0.459 452 S N -1.518 114.154 115.700 -0.048 0.000 2.565 452 S HA 0.647 5.125 4.470 0.013 0.000 0.269 452 S C -1.026 173.560 174.600 -0.024 0.000 1.153 452 S CA -0.770 57.411 58.200 -0.032 0.000 0.835 452 S CB 2.510 65.693 63.200 -0.028 0.000 1.122 452 S HN -0.210 nan 8.310 nan 0.000 0.462 453 V N 2.474 122.379 119.914 -0.014 0.000 2.569 453 V HA 0.505 4.633 4.120 0.013 0.000 0.301 453 V C -0.545 175.545 176.094 -0.007 0.000 1.044 453 V CA -0.878 61.419 62.300 -0.005 0.000 0.874 453 V CB 1.286 33.112 31.823 0.005 0.000 1.002 453 V HN 1.043 nan 8.190 nan 0.000 0.424 454 N N 3.974 122.669 118.700 -0.008 0.000 2.707 454 N HA -0.229 4.519 4.740 0.013 0.000 0.253 454 N C 1.205 176.710 175.510 -0.008 0.000 0.998 454 N CA 1.685 54.730 53.050 -0.007 0.000 0.751 454 N CB -0.854 37.631 38.487 -0.003 0.000 0.920 454 N HN 1.586 nan 8.380 nan 0.000 0.539 455 G N -3.211 105.582 108.800 -0.011 0.000 2.176 455 G HA2 -0.306 3.662 3.960 0.013 0.000 0.253 455 G HA3 -0.306 3.662 3.960 0.013 0.000 0.253 455 G C -0.009 174.885 174.900 -0.010 0.000 0.979 455 G CA 0.252 45.346 45.100 -0.010 0.000 0.641 455 G HN 0.474 nan 8.290 nan 0.000 0.530 456 V N 1.297 121.205 119.914 -0.010 0.000 2.394 456 V HA 0.481 4.609 4.120 0.013 0.000 0.282 456 V C 0.502 176.589 176.094 -0.012 0.000 1.031 456 V CA -1.048 61.246 62.300 -0.009 0.000 0.881 456 V CB 1.637 33.456 31.823 -0.007 0.000 0.982 456 V HN 0.362 nan 8.190 nan 0.000 0.451 457 N N 4.576 123.269 118.700 -0.011 0.000 2.416 457 N HA 0.149 4.897 4.740 0.013 0.000 0.265 457 N C 0.296 175.797 175.510 -0.015 0.000 1.195 457 N CA 0.177 53.218 53.050 -0.014 0.000 0.943 457 N CB 0.602 39.083 38.487 -0.010 0.000 1.115 457 N HN 0.675 nan 8.380 nan 0.000 0.481 458 L N 3.468 124.677 121.223 -0.024 0.000 2.700 458 L HA 0.228 4.576 4.340 0.013 0.000 0.234 458 L C 1.829 178.680 176.870 -0.032 0.000 1.156 458 L CA -0.129 54.696 54.840 -0.026 0.000 0.946 458 L CB 0.049 42.088 42.059 -0.034 0.000 1.216 458 L HN 0.459 nan 8.230 nan 0.000 0.493 459 R N 0.669 121.151 120.500 -0.030 0.000 2.105 459 R HA -0.103 4.245 4.340 0.013 0.000 0.239 459 R C 0.942 177.241 176.300 -0.003 0.000 1.135 459 R CA 1.263 57.346 56.100 -0.029 0.000 0.967 459 R CB -0.077 30.211 30.300 -0.020 0.000 0.861 459 R HN 0.398 nan 8.270 nan 0.000 0.442 460 N N -0.081 118.623 118.700 0.008 0.000 2.238 460 N HA 0.142 4.890 4.740 0.013 0.000 0.222 460 N C -0.677 174.852 175.510 0.031 0.000 1.133 460 N CA 0.024 53.089 53.050 0.026 0.000 0.854 460 N CB 1.139 39.640 38.487 0.024 0.000 1.041 460 N HN 0.102 nan 8.380 nan 0.000 0.510 461 A N 1.195 124.028 122.820 0.022 0.000 2.462 461 A HA 0.299 4.627 4.320 0.013 0.000 0.243 461 A C 1.097 178.711 177.584 0.050 0.000 1.076 461 A CA -0.201 51.850 52.037 0.024 0.000 0.773 461 A CB 0.043 19.045 19.000 0.003 0.000 1.010 461 A HN 0.292 nan 8.150 nan 0.000 0.493 462 T N -0.390 114.198 114.554 0.057 0.000 2.813 462 T HA 0.148 4.506 4.350 0.013 0.000 0.297 462 T C 1.052 175.815 174.700 0.105 0.000 1.036 462 T CA 0.799 62.954 62.100 0.092 0.000 1.044 462 T CB 0.254 69.172 68.868 0.084 0.000 0.993 462 T HN 0.733 nan 8.240 nan 0.000 0.535 463 H N 0.705 119.808 119.070 0.056 0.000 2.357 463 H HA -0.125 4.439 4.556 0.013 0.000 0.296 463 H C 1.980 177.325 175.328 0.028 0.000 1.108 463 H CA 2.549 58.626 56.048 0.049 0.000 1.273 463 H CB 0.026 29.820 29.762 0.054 0.000 1.367 463 H HN 0.824 nan 8.280 nan 0.000 0.498 464 E N -0.091 120.214 120.200 0.174 0.000 2.107 464 E HA -0.123 4.235 4.350 0.013 0.000 0.191 464 E C 2.379 179.004 176.600 0.041 0.000 0.982 464 E CA 1.032 57.496 56.400 0.108 0.000 0.809 464 E CB -0.001 29.752 29.700 0.089 0.000 0.756 464 E HN 0.601 nan 8.360 nan 0.000 0.459 465 Q N -0.024 119.796 119.800 0.033 0.000 2.084 465 Q HA -0.096 4.252 4.340 0.013 0.000 0.202 465 Q C 2.200 178.193 176.000 -0.012 0.000 0.978 465 Q CA 1.403 57.212 55.803 0.011 0.000 0.844 465 Q CB -0.179 28.568 28.738 0.016 0.000 0.898 465 Q HN 0.307 nan 8.270 nan 0.000 0.426 466 A N 1.029 123.830 122.820 -0.033 0.000 1.898 466 A HA -0.101 4.227 4.320 0.013 0.000 0.216 466 A C 2.303 179.838 177.584 -0.083 0.000 1.181 466 A CA 1.492 53.491 52.037 -0.064 0.000 0.620 466 A CB -0.835 18.104 19.000 -0.102 0.000 0.819 466 A HN 0.395 nan 8.150 nan 0.000 0.442 467 A N 0.027 122.785 122.820 -0.102 0.000 1.908 467 A HA 0.085 4.413 4.320 0.013 0.000 0.218 467 A C 2.522 180.077 177.584 -0.049 0.000 1.181 467 A CA 2.358 54.344 52.037 -0.085 0.000 0.627 467 A CB -1.098 17.879 19.000 -0.038 0.000 0.818 467 A HN 1.089 nan 8.150 nan 0.000 0.445 468 A N -0.216 122.588 122.820 -0.026 0.000 1.877 468 A HA 0.130 4.458 4.320 0.013 0.000 0.216 468 A C 2.543 180.114 177.584 -0.021 0.000 1.186 468 A CA 2.317 54.344 52.037 -0.017 0.000 0.620 468 A CB -1.114 17.883 19.000 -0.005 0.000 0.822 468 A HN 1.116 nan 8.150 nan 0.000 0.443 469 A N -0.514 122.292 122.820 -0.023 0.000 1.877 469 A HA -0.042 4.286 4.320 0.013 0.000 0.216 469 A C 2.198 179.768 177.584 -0.024 0.000 1.186 469 A CA 1.594 53.620 52.037 -0.019 0.000 0.620 469 A CB -0.596 18.394 19.000 -0.016 0.000 0.822 469 A HN 0.462 nan 8.150 nan 0.000 0.443 470 L N -1.082 120.118 121.223 -0.039 0.000 2.109 470 L HA -0.116 4.233 4.340 0.013 0.000 0.207 470 L C 2.497 179.331 176.870 -0.061 0.000 1.086 470 L CA 1.404 56.214 54.840 -0.050 0.000 0.760 470 L CB -0.240 41.764 42.059 -0.090 0.000 0.910 470 L HN 0.311 nan 8.230 nan 0.000 0.437 471 K N -0.540 119.824 120.400 -0.061 0.000 2.217 471 K HA -0.104 4.224 4.320 0.013 0.000 0.202 471 K C 2.084 178.665 176.600 -0.031 0.000 1.051 471 K CA 0.718 56.973 56.287 -0.053 0.000 0.952 471 K CB 0.026 32.497 32.500 -0.048 0.000 0.736 471 K HN 0.109 nan 8.250 nan 0.000 0.453 472 R N 0.520 121.006 120.500 -0.023 0.000 2.317 472 R HA 0.165 4.513 4.340 0.013 0.000 0.208 472 R C 0.286 176.581 176.300 -0.008 0.000 0.914 472 R CA -0.081 56.011 56.100 -0.013 0.000 1.060 472 R CB 0.321 30.615 30.300 -0.010 0.000 1.015 472 R HN 0.072 nan 8.270 nan 0.000 0.498 476 S N 0.772 116.555 115.700 0.140 0.000 2.422 476 S HA 0.550 5.028 4.470 0.013 0.000 0.283 476 S C -0.515 174.098 174.600 0.021 0.000 1.163 476 S CA 0.341 58.624 58.200 0.139 0.000 1.054 476 S CB 0.075 63.409 63.200 0.223 0.000 0.967 476 S HN 1.453 nan 8.310 nan 0.000 0.499 477 V N 5.929 125.820 119.914 -0.037 0.000 2.459 477 V HA 0.558 4.686 4.120 0.013 0.000 0.295 477 V C -0.171 175.892 176.094 -0.052 0.000 1.029 477 V CA -0.294 61.990 62.300 -0.025 0.000 0.874 477 V CB 1.983 33.807 31.823 0.001 0.000 0.985 477 V HN 0.925 nan 8.190 nan 0.000 0.438 478 T N 8.619 123.153 114.554 -0.034 0.000 2.753 478 T HA 0.545 4.903 4.350 0.013 0.000 0.297 478 T C -0.201 174.480 174.700 -0.032 0.000 0.981 478 T CA 0.130 62.206 62.100 -0.041 0.000 0.956 478 T CB 0.202 69.051 68.868 -0.031 0.000 0.936 478 T HN 0.502 nan 8.240 nan 0.000 0.463 479 I N 3.161 123.706 120.570 -0.042 0.000 2.412 479 I HA 0.391 4.569 4.170 0.013 0.000 0.296 479 I C -0.211 175.871 176.117 -0.059 0.000 0.987 479 I CA -1.007 60.268 61.300 -0.041 0.000 1.180 479 I CB 1.820 39.794 38.000 -0.044 0.000 1.340 479 I HN 0.241 nan 8.210 nan 0.000 0.455 480 V N 5.993 125.874 119.914 -0.055 0.000 2.350 480 V HA 0.663 4.791 4.120 0.013 0.000 0.276 480 V C 0.264 176.310 176.094 -0.079 0.000 1.028 480 V CA -0.349 61.913 62.300 -0.063 0.000 0.860 480 V CB 1.072 32.865 31.823 -0.050 0.000 0.990 480 V HN 0.826 nan 8.190 nan 0.000 0.453 481 A N 4.787 127.553 122.820 -0.090 0.000 2.374 481 A HA 0.865 5.193 4.320 0.013 0.000 0.317 481 A C -0.711 176.831 177.584 -0.071 0.000 1.094 481 A CA -0.664 51.310 52.037 -0.104 0.000 0.765 481 A CB 1.882 20.797 19.000 -0.143 0.000 1.268 481 A HN 0.729 nan 8.150 nan 0.000 0.438 482 Q N 0.854 120.622 119.800 -0.053 0.000 2.285 482 Q HA 0.361 4.709 4.340 0.013 0.000 0.269 482 Q C -2.064 173.985 176.000 0.082 0.000 1.030 482 Q CA -0.672 55.131 55.803 0.001 0.000 0.788 482 Q CB 1.806 30.535 28.738 -0.015 0.000 1.266 482 Q HN 0.745 nan 8.270 nan 0.000 0.438 483 Y N 3.920 124.195 120.300 -0.041 0.000 2.537 483 Y HA 0.156 4.713 4.550 0.012 0.000 0.339 483 Y C -0.518 175.412 175.900 0.049 0.000 1.066 483 Y CA 0.440 58.535 58.100 -0.008 0.000 1.357 483 Y CB 0.436 38.883 38.460 -0.022 0.000 1.175 483 Y HN 0.546 nan 8.280 nan 0.000 0.525 484 R N 8.011 128.456 120.500 -0.091 0.000 2.681 484 R HA 0.174 4.522 4.340 0.013 0.000 0.277 484 R C -2.107 174.139 176.300 -0.090 0.000 1.563 484 R CA -1.408 54.664 56.100 -0.046 0.000 1.673 484 R CB 0.787 31.211 30.300 0.208 0.000 1.258 484 R HN 0.462 nan 8.270 nan 0.000 0.650 485 P HA -0.191 nan 4.420 nan 0.000 0.218 485 P C 1.350 178.628 177.300 -0.037 0.000 1.148 485 P CA 1.595 64.540 63.100 -0.257 0.000 0.822 485 P CB 0.446 31.895 31.700 -0.417 0.000 0.784 486 E N 1.339 121.509 120.200 -0.049 0.000 2.047 486 E HA -0.220 4.138 4.350 0.013 0.000 0.191 486 E C 1.972 178.573 176.600 0.002 0.000 0.987 486 E CA 1.475 57.867 56.400 -0.014 0.000 0.799 486 E CB -1.463 28.230 29.700 -0.012 0.000 0.752 486 E HN 0.449 nan 8.360 nan 0.000 0.449 487 E N -1.170 119.061 120.200 0.052 0.000 2.077 487 E HA -0.132 4.226 4.350 0.013 0.000 0.193 487 E C 2.027 178.570 176.600 -0.094 0.000 0.989 487 E CA 1.208 57.641 56.400 0.055 0.000 0.800 487 E CB -0.269 29.600 29.700 0.282 0.000 0.746 487 E HN 0.669 nan 8.360 nan 0.000 0.452 488 Y N 1.268 121.462 120.300 -0.176 0.000 2.421 488 Y HA -0.138 4.419 4.550 0.012 0.000 0.292 488 Y C 2.163 178.026 175.900 -0.062 0.000 1.136 488 Y CA 0.977 58.940 58.100 -0.229 0.000 1.255 488 Y CB 0.057 38.464 38.460 -0.088 0.000 0.991 488 Y HN -0.113 nan 8.280 nan 0.000 0.552 489 S N -0.008 115.636 115.700 -0.094 0.000 2.469 489 S HA -0.111 4.367 4.470 0.013 0.000 0.238 489 S C 1.846 176.315 174.600 -0.217 0.000 0.998 489 S CA 0.536 58.661 58.200 -0.125 0.000 0.957 489 S CB -0.179 62.990 63.200 -0.051 0.000 0.764 489 S HN 0.406 nan 8.310 nan 0.000 0.514 490 R N -0.076 120.242 120.500 -0.304 0.000 2.235 490 R HA 0.115 4.463 4.340 0.013 0.000 0.213 490 R C 1.187 177.145 176.300 -0.571 0.000 1.059 490 R CA 0.718 56.571 56.100 -0.412 0.000 0.997 490 R CB -0.437 29.576 30.300 -0.478 0.000 0.884 490 R HN 0.457 nan 8.270 nan 0.000 0.462 491 F N 0.201 119.854 119.950 -0.494 0.000 2.274 491 F HA 0.173 4.706 4.527 0.009 0.000 0.288 491 F C 0.803 176.340 175.800 -0.439 0.000 1.069 491 F CA 0.525 58.214 58.000 -0.518 0.000 1.343 491 F CB 0.420 38.942 39.000 -0.796 0.000 1.089 491 F HN -0.188 nan 8.300 nan 0.000 0.517 492 E N -0.449 119.538 120.200 -0.355 0.000 2.278 492 E HA 0.311 4.669 4.350 0.013 0.000 0.272 492 E C -0.838 175.714 176.600 -0.080 0.000 0.890 492 E CA -0.377 55.930 56.400 -0.155 0.000 0.770 492 E CB 2.211 31.883 29.700 -0.047 0.000 1.212 492 E HN -0.090 nan 8.360 nan 0.000 0.415 493 S N 0.000 115.682 115.700 -0.030 0.000 2.498 493 S HA 0.000 4.478 4.470 0.013 0.000 0.327 493 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 493 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 493 S HN 0.000 nan 8.310 nan 0.000 0.517