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 2vjf_1_A DATA FIRST_RESID 428 DATA SEQUENCE SSLPLNAIEP CVICQGRPKN GCIVHGKTGH LMACFTCAKK LKKRNKPCPV DATA SEQUENCE CRQPIQMIVL TYFP 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 428 S HA 0.000 nan 4.470 nan 0.000 0.327 428 S C 0.000 174.596 174.600 -0.006 0.000 1.055 428 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 428 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 429 S N 0.620 116.315 115.700 -0.009 0.000 2.550 429 S HA 0.701 5.170 4.470 -0.002 0.000 0.270 429 S C -1.001 173.588 174.600 -0.018 0.000 1.145 429 S CA -0.695 57.496 58.200 -0.015 0.000 0.852 429 S CB 1.085 64.276 63.200 -0.015 0.000 1.119 429 S HN 0.400 nan 8.310 nan 0.000 0.465 430 L N 2.849 124.055 121.223 -0.028 0.000 2.476 430 L HA 0.390 4.729 4.340 -0.002 0.000 0.255 430 L C -1.731 175.122 176.870 -0.028 0.000 1.218 430 L CA -1.602 53.220 54.840 -0.031 0.000 0.819 430 L CB -0.169 41.858 42.059 -0.052 0.000 1.119 430 L HN 0.547 nan 8.230 nan 0.000 0.485 431 P HA 0.042 nan 4.420 nan 0.000 0.270 431 P C 0.713 177.997 177.300 -0.027 0.000 1.223 431 P CA -0.313 62.776 63.100 -0.018 0.000 0.785 431 P CB 0.550 32.244 31.700 -0.010 0.000 0.923 432 L N 0.833 122.044 121.223 -0.021 0.000 2.261 432 L HA -0.201 4.138 4.340 -0.002 0.000 0.216 432 L C 1.658 178.512 176.870 -0.025 0.000 1.114 432 L CA 1.127 55.954 54.840 -0.023 0.000 0.777 432 L CB -0.498 41.552 42.059 -0.015 0.000 0.910 432 L HN 0.384 nan 8.230 nan 0.000 0.440 433 N N 0.330 119.017 118.700 -0.022 0.000 2.247 433 N HA -0.220 4.519 4.740 -0.002 0.000 0.189 433 N C 1.797 177.287 175.510 -0.034 0.000 1.009 433 N CA 1.401 54.439 53.050 -0.020 0.000 0.872 433 N CB -0.249 38.231 38.487 -0.012 0.000 0.980 433 N HN 0.374 nan 8.380 nan 0.000 0.436 434 A N 1.096 123.882 122.820 -0.057 0.000 1.972 434 A HA -0.097 4.221 4.320 -0.002 0.000 0.219 434 A C 2.013 179.533 177.584 -0.107 0.000 1.169 434 A CA 1.106 53.081 52.037 -0.104 0.000 0.635 434 A CB -0.643 18.270 19.000 -0.145 0.000 0.810 434 A HN 0.502 nan 8.150 nan 0.000 0.446 435 I N -3.058 117.471 120.570 -0.068 0.000 3.793 435 I HA 0.193 4.362 4.170 -0.002 0.000 0.315 435 I C -0.068 176.040 176.117 -0.016 0.000 1.275 435 I CA -0.156 61.118 61.300 -0.043 0.000 1.214 435 I CB -0.129 37.852 38.000 -0.031 0.000 1.018 435 I HN 0.128 nan 8.210 nan 0.000 0.439 436 E N 4.098 124.289 120.200 -0.015 0.000 2.331 436 E HA 0.302 4.651 4.350 -0.002 0.000 0.272 436 E C -2.138 174.468 176.600 0.010 0.000 1.036 436 E CA -2.034 54.365 56.400 -0.001 0.000 0.864 436 E CB 0.506 30.204 29.700 -0.003 0.000 1.035 436 E HN 0.182 nan 8.360 nan 0.000 0.408 437 P HA -0.076 nan 4.420 nan 0.000 0.273 437 P C 0.097 177.415 177.300 0.030 0.000 1.250 437 P CA -0.509 62.609 63.100 0.031 0.000 0.793 437 P CB 0.469 32.186 31.700 0.028 0.000 1.011 438 C N 2.049 121.373 119.300 0.039 0.000 2.334 438 C HA -0.036 4.423 4.460 -0.002 0.000 0.395 438 C C 2.353 177.357 174.990 0.022 0.000 1.507 438 C CA 0.326 59.366 59.018 0.036 0.000 1.494 438 C CB -1.681 26.082 27.740 0.040 0.000 2.509 438 C HN 0.459 nan 8.230 nan 0.000 0.599 439 V N 5.956 125.880 119.914 0.018 0.000 2.720 439 V HA -0.122 3.997 4.120 -0.002 0.000 0.256 439 V C 1.802 177.899 176.094 0.006 0.000 1.082 439 V CA 2.067 64.373 62.300 0.009 0.000 1.101 439 V CB -0.802 31.023 31.823 0.003 0.000 0.693 439 V HN 0.903 nan 8.190 nan 0.000 0.479 440 I N 0.778 121.353 120.570 0.008 0.000 2.296 440 I HA -0.111 4.058 4.170 -0.002 0.000 0.242 440 I C 2.590 178.709 176.117 0.004 0.000 1.087 440 I CA 1.671 62.973 61.300 0.003 0.000 1.393 440 I CB -0.325 37.675 38.000 0.001 0.000 1.093 440 I HN 0.631 nan 8.210 nan 0.000 0.421 441 C N -0.955 118.350 119.300 0.009 0.000 3.065 441 C HA 0.302 4.761 4.460 -0.002 0.000 0.285 441 C C 1.441 176.438 174.990 0.012 0.000 1.257 441 C CA -0.413 58.610 59.018 0.009 0.000 1.691 441 C CB -0.116 27.630 27.740 0.010 0.000 2.089 441 C HN 0.593 nan 8.230 nan 0.000 0.630 442 Q N 0.668 120.477 119.800 0.015 0.000 2.377 442 Q HA -0.168 4.171 4.340 -0.002 0.000 0.234 442 Q C 1.004 177.015 176.000 0.020 0.000 0.847 442 Q CA 1.511 57.324 55.803 0.016 0.000 1.280 442 Q CB -2.043 26.701 28.738 0.011 0.000 1.717 442 Q HN 0.910 nan 8.270 nan 0.000 0.579 443 G N -1.409 107.405 108.800 0.023 0.000 3.228 443 G HA2 0.365 4.323 3.960 -0.002 0.000 0.245 443 G HA3 0.365 4.323 3.960 -0.002 0.000 0.245 443 G C 0.177 175.097 174.900 0.034 0.000 1.051 443 G CA -0.218 44.897 45.100 0.025 0.000 0.809 443 G HN 0.083 nan 8.290 nan 0.000 0.531 444 R N -0.192 120.332 120.500 0.042 0.000 2.764 444 R HA 0.395 4.734 4.340 -0.002 0.000 0.270 444 R C -2.897 173.445 176.300 0.070 0.000 1.014 444 R CA -1.657 54.476 56.100 0.055 0.000 0.904 444 R CB 2.442 32.776 30.300 0.057 0.000 1.236 444 R HN -0.066 nan 8.270 nan 0.000 0.466 445 P HA 0.081 nan 4.420 nan 0.000 0.274 445 P C -1.069 176.319 177.300 0.146 0.000 1.246 445 P CA -0.266 62.914 63.100 0.134 0.000 0.795 445 P CB 0.611 32.435 31.700 0.207 0.000 1.006 446 K N 2.081 122.573 120.400 0.154 0.000 2.155 446 K HA 0.058 4.377 4.320 -0.002 0.000 0.240 446 K C 0.721 177.468 176.600 0.247 0.000 1.193 446 K CA 0.035 56.407 56.287 0.142 0.000 1.104 446 K CB -0.656 31.888 32.500 0.073 0.000 1.558 446 K HN 0.392 nan 8.250 nan 0.000 0.313 447 N N -0.043 118.780 118.700 0.205 0.000 2.200 447 N HA 0.006 4.744 4.740 -0.002 0.000 0.224 447 N C 0.158 175.709 175.510 0.068 0.000 1.179 447 N CA -0.408 52.719 53.050 0.129 0.000 0.877 447 N CB 0.890 39.339 38.487 -0.063 0.000 1.072 447 N HN 0.220 nan 8.380 nan 0.000 0.519 448 G N 0.409 109.295 108.800 0.143 0.000 3.005 448 G HA2 0.300 4.258 3.960 -0.002 0.000 0.342 448 G HA3 0.300 4.258 3.960 -0.002 0.000 0.342 448 G C -0.623 174.354 174.900 0.129 0.000 1.101 448 G CA -0.478 44.742 45.100 0.200 0.000 1.225 448 G HN 0.347 nan 8.290 nan 0.000 0.462 449 C N 3.752 123.109 119.300 0.095 0.000 2.629 449 C HA 0.415 4.874 4.460 -0.002 0.000 0.410 449 C C 0.767 175.775 174.990 0.030 0.000 1.339 449 C CA -0.696 58.353 59.018 0.052 0.000 1.810 449 C CB -1.161 26.590 27.740 0.018 0.000 2.549 449 C HN 0.565 nan 8.230 nan 0.000 0.589 450 I N 7.147 127.722 120.570 0.009 0.000 2.301 450 I HA 0.245 4.414 4.170 -0.002 0.000 0.292 450 I C -0.107 175.885 176.117 -0.208 0.000 1.046 450 I CA -0.023 61.265 61.300 -0.020 0.000 1.282 450 I CB 0.878 38.922 38.000 0.073 0.000 1.409 450 I HN 0.344 nan 8.210 nan 0.000 0.484 451 V N 6.682 126.492 119.914 -0.174 0.000 2.394 451 V HA 0.326 4.445 4.120 -0.002 0.000 0.282 451 V C -0.688 175.277 176.094 -0.214 0.000 1.031 451 V CA -0.593 61.550 62.300 -0.261 0.000 0.881 451 V CB 0.905 32.664 31.823 -0.107 0.000 0.982 451 V HN 0.768 nan 8.190 nan 0.000 0.451 452 H N 2.360 121.438 119.070 0.012 0.000 3.108 452 H HA 0.742 5.296 4.556 -0.005 0.000 0.329 452 H C 0.322 175.650 175.328 0.000 0.000 0.978 452 H CA -0.279 55.777 56.048 0.013 0.000 1.413 452 H CB 1.019 30.797 29.762 0.027 0.000 1.670 452 H HN 0.987 nan 8.280 nan 0.000 0.512 453 G N 2.962 111.829 108.800 0.111 0.000 2.561 453 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.289 453 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.289 453 G C 0.452 175.373 174.900 0.035 0.000 1.169 453 G CA 0.200 45.343 45.100 0.071 0.000 0.980 453 G HN 0.583 nan 8.290 nan 0.000 0.550 454 K N 2.293 122.714 120.400 0.035 0.000 2.446 454 K HA 0.286 4.605 4.320 -0.002 0.000 0.203 454 K C 0.943 177.540 176.600 -0.005 0.000 1.027 454 K CA 1.054 57.346 56.287 0.009 0.000 1.166 454 K CB 0.141 32.647 32.500 0.010 0.000 0.869 454 K HN 0.993 nan 8.250 nan 0.000 0.504 455 T N -3.220 111.332 114.554 -0.003 0.000 2.901 455 T HA 0.768 5.117 4.350 -0.002 0.000 0.293 455 T C 0.015 174.572 174.700 -0.237 0.000 1.084 455 T CA -0.967 61.101 62.100 -0.053 0.000 1.008 455 T CB 2.654 71.541 68.868 0.032 0.000 1.170 455 T HN 0.042 nan 8.240 nan 0.000 0.509 456 G N -0.057 108.574 108.800 -0.281 0.000 2.682 456 G HA2 0.599 4.558 3.960 -0.002 0.000 0.300 456 G HA3 0.599 4.558 3.960 -0.002 0.000 0.300 456 G C -1.910 172.816 174.900 -0.291 0.000 1.391 456 G CA -0.735 44.153 45.100 -0.352 0.000 0.990 456 G HN 0.907 nan 8.290 nan 0.000 0.501 457 H N 0.501 119.531 119.070 -0.066 0.000 2.504 457 H HA 0.466 5.017 4.556 -0.007 0.000 0.322 457 H C -0.767 174.575 175.328 0.023 0.000 1.055 457 H CA -0.561 55.514 56.048 0.046 0.000 1.231 457 H CB 2.308 32.156 29.762 0.143 0.000 1.417 457 H HN 0.308 nan 8.280 nan 0.000 0.472 458 L N 5.359 126.678 121.223 0.161 0.000 2.301 458 L HA 0.242 4.581 4.340 -0.002 0.000 0.278 458 L C -0.250 176.673 176.870 0.089 0.000 1.022 458 L CA -0.262 54.639 54.840 0.103 0.000 0.854 458 L CB 0.562 42.663 42.059 0.070 0.000 1.226 458 L HN 0.853 nan 8.230 nan 0.000 0.429 459 M N 2.886 122.534 119.600 0.080 0.000 2.204 459 M HA 0.712 5.191 4.480 -0.002 0.000 0.407 459 M C -0.199 176.128 176.300 0.046 0.000 0.920 459 M CA 0.098 55.429 55.300 0.051 0.000 1.037 459 M CB 0.402 33.021 32.600 0.032 0.000 2.010 459 M HN 0.228 nan 8.290 nan 0.000 0.674 460 A N 0.845 123.701 122.820 0.059 0.000 2.515 460 A HA 0.835 5.154 4.320 -0.002 0.000 0.296 460 A C 0.096 177.726 177.584 0.076 0.000 1.094 460 A CA -0.667 51.401 52.037 0.053 0.000 0.718 460 A CB 0.658 19.680 19.000 0.035 0.000 1.307 460 A HN 0.764 nan 8.150 nan 0.000 0.408 461 C N -0.392 118.951 119.300 0.072 0.000 2.705 461 C HA 0.505 4.964 4.460 -0.002 0.000 0.348 461 C C 1.561 176.626 174.990 0.125 0.000 1.386 461 C CA 0.025 59.103 59.018 0.099 0.000 2.361 461 C CB -0.683 27.105 27.740 0.081 0.000 2.486 461 C HN 0.923 nan 8.230 nan 0.000 0.728 462 F N 1.917 121.854 119.950 -0.022 0.000 2.069 462 F HA -0.044 4.477 4.527 -0.010 0.000 0.298 462 F C 2.546 178.334 175.800 -0.020 0.000 1.113 462 F CA 2.722 60.700 58.000 -0.035 0.000 1.214 462 F CB -1.178 37.784 39.000 -0.064 0.000 0.978 462 F HN 0.770 nan 8.300 nan 0.000 0.474 463 T N -0.209 114.292 114.554 -0.090 0.000 2.665 463 T HA -0.277 4.072 4.350 -0.002 0.000 0.268 463 T C 2.209 176.816 174.700 -0.154 0.000 1.035 463 T CA 1.833 63.831 62.100 -0.170 0.000 1.151 463 T CB -1.248 67.593 68.868 -0.045 0.000 0.862 463 T HN 0.417 nan 8.240 nan 0.000 0.438 464 C N 1.485 120.739 119.300 -0.076 0.000 2.440 464 C HA 0.217 4.676 4.460 -0.002 0.000 0.278 464 C C 3.277 178.226 174.990 -0.069 0.000 1.295 464 C CA 0.109 59.094 59.018 -0.056 0.000 1.738 464 C CB -1.462 26.268 27.740 -0.017 0.000 1.987 464 C HN 0.669 nan 8.230 nan 0.000 0.492 465 A N 0.478 123.255 122.820 -0.072 0.000 1.969 465 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 465 A C 2.163 179.678 177.584 -0.116 0.000 1.169 465 A CA 1.351 53.354 52.037 -0.057 0.000 0.635 465 A CB -0.417 18.582 19.000 -0.002 0.000 0.810 465 A HN 0.675 nan 8.150 nan 0.000 0.445 466 K N -0.133 120.122 120.400 -0.241 0.000 2.148 466 K HA -0.113 4.205 4.320 -0.002 0.000 0.204 466 K C 1.944 178.454 176.600 -0.150 0.000 1.050 466 K CA 1.465 57.593 56.287 -0.263 0.000 0.942 466 K CB -0.126 32.098 32.500 -0.459 0.000 0.724 466 K HN 0.440 nan 8.250 nan 0.000 0.446 467 K N 0.840 121.166 120.400 -0.123 0.000 2.057 467 K HA -0.065 4.254 4.320 -0.002 0.000 0.206 467 K C 2.079 178.648 176.600 -0.051 0.000 1.050 467 K CA 0.935 57.176 56.287 -0.077 0.000 0.935 467 K CB -0.085 32.378 32.500 -0.062 0.000 0.715 467 K HN 0.050 nan 8.250 nan 0.000 0.439 468 L N 1.166 122.363 121.223 -0.044 0.000 2.079 468 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 468 L C 2.631 179.490 176.870 -0.018 0.000 1.081 468 L CA 1.300 56.126 54.840 -0.023 0.000 0.752 468 L CB -0.285 41.768 42.059 -0.010 0.000 0.896 468 L HN 0.175 nan 8.230 nan 0.000 0.433 469 K N 0.425 120.809 120.400 -0.027 0.000 2.076 469 K HA -0.189 4.130 4.320 -0.002 0.000 0.204 469 K C 2.184 178.772 176.600 -0.020 0.000 1.051 469 K CA 1.024 57.301 56.287 -0.017 0.000 0.949 469 K CB 0.118 32.606 32.500 -0.019 0.000 0.726 469 K HN 0.113 nan 8.250 nan 0.000 0.443 470 K N 0.974 121.353 120.400 -0.035 0.000 2.020 470 K HA -0.160 4.159 4.320 -0.002 0.000 0.212 470 K C 1.755 178.343 176.600 -0.021 0.000 1.050 470 K CA 1.598 57.867 56.287 -0.031 0.000 0.929 470 K CB -0.011 32.463 32.500 -0.043 0.000 0.714 470 K HN 0.017 nan 8.250 nan 0.000 0.443 471 R N 0.706 121.194 120.500 -0.021 0.000 2.346 471 R HA 0.005 4.344 4.340 -0.002 0.000 0.199 471 R C 0.319 176.613 176.300 -0.009 0.000 1.015 471 R CA 0.360 56.451 56.100 -0.015 0.000 1.058 471 R CB -0.329 29.962 30.300 -0.016 0.000 0.921 471 R HN 0.347 nan 8.270 nan 0.000 0.475 472 N N 1.351 120.047 118.700 -0.007 0.000 2.735 472 N HA -0.179 4.560 4.740 -0.002 0.000 0.248 472 N C -1.182 174.329 175.510 0.002 0.000 1.083 472 N CA 1.030 54.080 53.050 -0.001 0.000 0.703 472 N CB -0.497 37.990 38.487 -0.001 0.000 1.005 472 N HN 0.313 nan 8.380 nan 0.000 0.550 473 K N 0.221 120.622 120.400 0.001 0.000 2.144 473 K HA 0.425 4.744 4.320 -0.002 0.000 0.270 473 K C -2.087 174.520 176.600 0.013 0.000 1.005 473 K CA -1.311 54.978 56.287 0.003 0.000 0.932 473 K CB 0.734 33.234 32.500 -0.001 0.000 1.021 473 K HN 0.060 nan 8.250 nan 0.000 0.462 474 P HA 0.049 nan 4.420 nan 0.000 0.277 474 P C -0.334 176.986 177.300 0.033 0.000 1.276 474 P CA -0.770 62.343 63.100 0.022 0.000 0.788 474 P CB 0.411 32.114 31.700 0.006 0.000 1.114 475 C N 1.783 121.116 119.300 0.056 0.000 2.651 475 C HA 0.166 4.625 4.460 -0.002 0.000 0.410 475 C C -1.080 173.916 174.990 0.009 0.000 1.372 475 C CA -1.213 57.850 59.018 0.076 0.000 1.707 475 C CB -1.133 26.714 27.740 0.178 0.000 2.501 475 C HN 0.428 nan 8.230 nan 0.000 0.598 476 P HA -0.106 nan 4.420 nan 0.000 0.221 476 P C 1.378 178.631 177.300 -0.079 0.000 1.145 476 P CA 1.143 64.222 63.100 -0.035 0.000 0.795 476 P CB 0.070 31.754 31.700 -0.027 0.000 0.775 477 V N -0.405 119.424 119.914 -0.142 0.000 2.341 477 V HA -0.132 3.987 4.120 -0.002 0.000 0.240 477 V C 2.309 178.278 176.094 -0.208 0.000 1.035 477 V CA 2.127 64.263 62.300 -0.274 0.000 1.033 477 V CB -1.079 30.326 31.823 -0.697 0.000 0.678 477 V HN 0.269 nan 8.190 nan 0.000 0.464 478 C N -1.499 117.707 119.300 -0.157 0.000 3.183 478 C HA 0.484 4.943 4.460 -0.002 0.000 0.285 478 C C 1.524 176.469 174.990 -0.075 0.000 1.313 478 C CA -0.624 58.349 59.018 -0.076 0.000 1.711 478 C CB -0.630 27.112 27.740 0.003 0.000 2.135 478 C HN 0.611 nan 8.230 nan 0.000 0.651 479 R N -0.404 120.060 120.500 -0.061 0.000 4.023 479 R HA -0.160 4.179 4.340 -0.002 0.000 0.368 479 R C -0.194 176.078 176.300 -0.046 0.000 1.187 479 R CA 1.120 57.195 56.100 -0.041 0.000 1.089 479 R CB -1.340 28.940 30.300 -0.034 0.000 1.574 479 R HN 0.656 nan 8.270 nan 0.000 0.564 480 Q N 0.731 120.475 119.800 -0.092 0.000 2.394 480 Q HA 0.225 4.563 4.340 -0.002 0.000 0.248 480 Q C -2.126 173.864 176.000 -0.017 0.000 0.992 480 Q CA -1.702 54.043 55.803 -0.097 0.000 0.888 480 Q CB 0.339 28.936 28.738 -0.235 0.000 1.257 480 Q HN -0.010 nan 8.270 nan 0.000 0.462 481 P HA 0.072 nan 4.420 nan 0.000 0.268 481 P C -0.402 176.963 177.300 0.109 0.000 1.205 481 P CA 0.285 63.416 63.100 0.051 0.000 0.771 481 P CB 0.346 32.069 31.700 0.038 0.000 0.858 482 I N 3.393 124.021 120.570 0.097 0.000 2.308 482 I HA 0.057 4.225 4.170 -0.002 0.000 0.293 482 I C 1.586 177.745 176.117 0.070 0.000 1.078 482 I CA 0.118 61.482 61.300 0.107 0.000 1.292 482 I CB 0.271 38.316 38.000 0.076 0.000 1.423 482 I HN 0.417 nan 8.210 nan 0.000 0.493 483 Q N 6.120 125.964 119.800 0.073 0.000 2.046 483 Q HA -0.002 4.336 4.340 -0.002 0.000 0.200 483 Q C 0.493 176.511 176.000 0.031 0.000 0.975 483 Q CA 1.195 57.026 55.803 0.046 0.000 0.836 483 Q CB 0.198 28.963 28.738 0.045 0.000 0.896 483 Q HN 0.755 nan 8.270 nan 0.000 0.428 484 M N -2.236 117.378 119.600 0.024 0.000 2.732 484 M HA 0.426 4.905 4.480 -0.002 0.000 0.272 484 M C -1.817 174.502 176.300 0.031 0.000 1.203 484 M CA -0.905 54.411 55.300 0.027 0.000 0.841 484 M CB 1.755 34.371 32.600 0.027 0.000 1.685 484 M HN -0.261 nan 8.290 nan 0.000 0.492 485 I N 2.626 123.232 120.570 0.061 0.000 2.378 485 I HA 0.567 4.736 4.170 -0.002 0.000 0.291 485 I C -0.698 175.530 176.117 0.185 0.000 0.992 485 I CA -0.912 60.453 61.300 0.109 0.000 1.154 485 I CB 1.581 39.634 38.000 0.088 0.000 1.315 485 I HN 0.548 nan 8.210 nan 0.000 0.448 486 V N 6.725 126.713 119.914 0.125 0.000 2.384 486 V HA 0.322 4.441 4.120 -0.002 0.000 0.287 486 V C 0.289 176.341 176.094 -0.070 0.000 1.020 486 V CA -0.747 61.572 62.300 0.031 0.000 0.850 486 V CB 2.279 34.092 31.823 -0.018 0.000 0.987 486 V HN 0.508 nan 8.190 nan 0.000 0.436 487 L N 5.300 126.301 121.223 -0.371 0.000 2.500 487 L HA 0.226 4.564 4.340 -0.002 0.000 0.272 487 L C 0.126 176.609 176.870 -0.645 0.000 1.149 487 L CA 0.605 55.003 54.840 -0.737 0.000 0.897 487 L CB 0.722 42.037 42.059 -1.240 0.000 1.178 487 L HN 0.715 nan 8.230 nan 0.000 0.473 488 T N 4.262 118.480 114.554 -0.560 0.000 2.794 488 T HA 0.455 4.804 4.350 -0.002 0.000 0.280 488 T C -0.859 173.344 174.700 -0.830 0.000 0.987 488 T CA -0.225 61.594 62.100 -0.467 0.000 0.993 488 T CB 0.870 69.683 68.868 -0.090 0.000 0.939 488 T HN 0.260 nan 8.240 nan 0.000 0.449 489 Y N 2.025 122.076 120.300 -0.416 0.000 2.409 489 Y HA 0.619 5.170 4.550 0.002 0.000 0.339 489 Y C -0.236 175.394 175.900 -0.450 0.000 1.033 489 Y CA -1.565 56.174 58.100 -0.601 0.000 1.094 489 Y CB 1.285 39.555 38.460 -0.317 0.000 1.210 489 Y HN 0.639 nan 8.280 nan 0.000 0.456 490 F N 1.307 121.341 119.950 0.140 0.000 3.167 490 F HA 0.639 5.173 4.527 0.012 0.000 0.389 490 F C -2.433 173.405 175.800 0.062 0.000 1.233 490 F CA -2.210 55.834 58.000 0.073 0.000 1.238 490 F CB -1.047 37.977 39.000 0.041 0.000 1.971 490 F HN 0.378 nan 8.300 nan 0.000 0.651 491 P HA 0.000 nan 4.420 nan 0.000 0.216 491 P CA 0.000 63.152 63.100 0.086 0.000 0.800 491 P CB 0.000 31.733 31.700 0.056 0.000 0.726