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 2wj7_1_B DATA FIRST_RESID 12 DATA SEQUENCE FSVNLDVKHF SPEELKVKVL GDVIEVHGKH EERQDEHGFI SREFHRKYRI DATA SEQUENCE PADVDPLTIT SSLSSDGVLT VN 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 12 F HA 0.000 nan 4.527 nan 0.000 0.000 12 F C 0.000 175.769 175.800 -0.052 0.000 0.000 12 F CA 0.000 57.976 58.000 -0.039 0.000 0.000 12 F CB 0.000 38.974 39.000 -0.043 0.000 0.000 13 S N 0.817 116.476 115.700 -0.068 0.000 2.603 13 S HA 0.730 5.201 4.470 0.001 0.000 0.274 13 S C -2.048 172.486 174.600 -0.110 0.000 1.168 13 S CA -0.291 57.863 58.200 -0.076 0.000 0.963 13 S CB 1.622 64.792 63.200 -0.050 0.000 1.078 13 S HN 1.653 nan 8.310 nan 0.000 0.477 14 V N 5.723 125.548 119.914 -0.148 0.000 2.525 14 V HA 0.510 4.630 4.120 0.001 0.000 0.299 14 V C -0.410 175.610 176.094 -0.124 0.000 1.034 14 V CA -0.844 61.336 62.300 -0.200 0.000 0.863 14 V CB 1.835 33.379 31.823 -0.465 0.000 0.999 14 V HN 0.894 nan 8.190 nan 0.000 0.423 15 N N 4.253 122.913 118.700 -0.066 0.000 2.399 15 N HA 0.751 5.491 4.740 0.001 0.000 0.295 15 N C -1.528 173.986 175.510 0.008 0.000 1.048 15 N CA -0.625 52.412 53.050 -0.022 0.000 0.886 15 N CB 2.403 40.880 38.487 -0.016 0.000 1.185 15 N HN 0.311 nan 8.380 nan 0.000 0.487 16 L N 1.187 122.426 121.223 0.026 0.000 2.401 16 L HA 0.249 4.590 4.340 0.001 0.000 0.266 16 L C -0.356 176.527 176.870 0.022 0.000 0.991 16 L CA -0.655 54.203 54.840 0.030 0.000 0.818 16 L CB 1.673 43.765 42.059 0.056 0.000 1.321 16 L HN 0.468 nan 8.230 nan 0.000 0.413 17 D N 1.236 121.638 120.400 0.003 0.000 2.339 17 D HA 0.377 5.018 4.640 0.001 0.000 0.241 17 D C 0.311 176.644 176.300 0.055 0.000 1.183 17 D CA -0.088 53.919 54.000 0.012 0.000 0.859 17 D CB 0.986 41.782 40.800 -0.006 0.000 1.067 17 D HN 0.315 nan 8.370 nan 0.000 0.484 18 V N 1.988 121.971 119.914 0.115 0.000 3.078 18 V HA 0.159 4.280 4.120 0.001 0.000 0.344 18 V C 1.682 177.953 176.094 0.296 0.000 1.409 18 V CA -0.229 62.251 62.300 0.300 0.000 1.146 18 V CB -0.287 31.693 31.823 0.261 0.000 1.126 18 V HN 0.571 nan 8.190 nan 0.000 0.513 19 K N 0.325 120.763 120.400 0.063 0.000 2.444 19 K HA -0.228 4.093 4.320 0.001 0.000 0.200 19 K C 1.202 177.710 176.600 -0.153 0.000 1.045 19 K CA 2.330 58.566 56.287 -0.085 0.000 0.934 19 K CB -0.566 31.809 32.500 -0.209 0.000 0.756 19 K HN 0.719 nan 8.250 nan 0.000 0.477 20 H N -1.265 117.809 119.070 0.007 0.000 2.586 20 H HA 0.247 4.803 4.556 0.000 0.000 0.273 20 H C -0.687 174.338 175.328 -0.506 0.000 0.997 20 H CA -0.481 55.407 56.048 -0.267 0.000 1.177 20 H CB 0.258 29.797 29.762 -0.370 0.000 1.471 20 H HN 0.028 nan 8.280 nan 0.000 0.538 21 F N 0.984 121.024 119.950 0.151 0.000 2.482 21 F HA 0.301 4.828 4.527 0.000 0.000 0.331 21 F C 0.439 176.272 175.800 0.054 0.000 1.115 21 F CA -1.215 56.859 58.000 0.123 0.000 0.955 21 F CB 1.481 40.589 39.000 0.180 0.000 1.136 21 F HN -0.081 nan 8.300 nan 0.000 0.452 22 S N 2.446 118.251 115.700 0.176 0.000 2.652 22 S HA 0.451 4.921 4.470 0.001 0.000 0.270 22 S C -2.197 172.480 174.600 0.129 0.000 1.243 22 S CA -1.253 57.011 58.200 0.108 0.000 0.999 22 S CB 1.797 65.025 63.200 0.047 0.000 0.973 22 S HN 0.346 nan 8.310 nan 0.000 0.544 23 P HA -0.042 nan 4.420 nan 0.000 0.218 23 P C 1.579 178.916 177.300 0.060 0.000 1.149 23 P CA 1.253 64.396 63.100 0.071 0.000 0.817 23 P CB -0.249 31.481 31.700 0.050 0.000 0.785 24 E N 0.049 120.282 120.200 0.057 0.000 2.267 24 E HA -0.211 4.139 4.350 0.001 0.000 0.197 24 E C 1.456 178.094 176.600 0.062 0.000 0.998 24 E CA 1.141 57.572 56.400 0.051 0.000 0.830 24 E CB -1.707 28.020 29.700 0.045 0.000 0.751 24 E HN 0.557 nan 8.360 nan 0.000 0.491 25 E N -0.186 120.074 120.200 0.099 0.000 2.489 25 E HA 0.234 4.584 4.350 0.001 0.000 0.193 25 E C 0.233 176.850 176.600 0.027 0.000 1.057 25 E CA -0.085 56.391 56.400 0.127 0.000 0.866 25 E CB 0.085 29.953 29.700 0.279 0.000 0.916 25 E HN 0.399 nan 8.360 nan 0.000 0.500 26 L N 0.983 122.207 121.223 0.002 0.000 2.331 26 L HA 0.413 4.753 4.340 0.001 0.000 0.275 26 L C -0.279 176.565 176.870 -0.044 0.000 1.022 26 L CA -0.946 53.844 54.840 -0.083 0.000 0.812 26 L CB 1.642 43.688 42.059 -0.021 0.000 1.257 26 L HN -0.214 nan 8.230 nan 0.000 0.435 27 K N 1.295 121.658 120.400 -0.061 0.000 2.513 27 K HA 0.735 5.056 4.320 0.001 0.000 0.251 27 K C -1.448 175.157 176.600 0.008 0.000 0.939 27 K CA -0.757 55.524 56.287 -0.010 0.000 0.793 27 K CB 1.438 33.938 32.500 -0.000 0.000 1.241 27 K HN 0.297 nan 8.250 nan 0.000 0.431 28 V N 3.327 123.258 119.914 0.028 0.000 2.459 28 V HA 0.628 4.749 4.120 0.001 0.000 0.295 28 V C -0.447 175.674 176.094 0.045 0.000 1.029 28 V CA -0.797 61.535 62.300 0.053 0.000 0.874 28 V CB 1.600 33.457 31.823 0.057 0.000 0.985 28 V HN 0.825 nan 8.190 nan 0.000 0.438 29 K N 3.078 123.513 120.400 0.058 0.000 2.482 29 K HA 0.524 4.844 4.320 0.001 0.000 0.251 29 K C -1.338 175.295 176.600 0.056 0.000 0.936 29 K CA -0.666 55.649 56.287 0.046 0.000 0.791 29 K CB 2.623 35.146 32.500 0.038 0.000 1.213 29 K HN 0.416 nan 8.250 nan 0.000 0.428 30 V N 4.975 124.915 119.914 0.043 0.000 2.389 30 V HA 0.248 4.369 4.120 0.001 0.000 0.264 30 V C 0.187 176.300 176.094 0.033 0.000 1.049 30 V CA -0.453 61.872 62.300 0.042 0.000 0.932 30 V CB 0.274 32.116 31.823 0.033 0.000 1.011 30 V HN 0.491 nan 8.190 nan 0.000 0.475 31 L N 6.083 127.327 121.223 0.035 0.000 2.335 31 L HA 0.646 4.987 4.340 0.001 0.000 0.268 31 L C 1.162 178.046 176.870 0.022 0.000 1.037 31 L CA 0.207 55.062 54.840 0.025 0.000 0.895 31 L CB 0.565 42.639 42.059 0.026 0.000 1.266 31 L HN 0.902 nan 8.230 nan 0.000 0.439 32 G N 2.541 111.351 108.800 0.018 0.000 2.543 32 G HA2 -0.323 3.638 3.960 0.001 0.000 0.286 32 G HA3 -0.323 3.638 3.960 0.001 0.000 0.286 32 G C 0.466 175.377 174.900 0.019 0.000 1.153 32 G CA 0.302 45.411 45.100 0.016 0.000 0.968 32 G HN 0.553 nan 8.290 nan 0.000 0.544 33 D N 0.718 121.130 120.400 0.019 0.000 2.328 33 D HA 0.362 5.003 4.640 0.001 0.000 0.226 33 D C 0.482 176.803 176.300 0.034 0.000 1.066 33 D CA 0.677 54.691 54.000 0.023 0.000 0.861 33 D CB 0.348 41.158 40.800 0.018 0.000 0.912 33 D HN 0.344 nan 8.370 nan 0.000 0.521 34 V N 1.600 121.537 119.914 0.039 0.000 2.531 34 V HA 0.329 4.450 4.120 0.001 0.000 0.301 34 V C 0.263 176.402 176.094 0.075 0.000 1.034 34 V CA -0.872 61.460 62.300 0.054 0.000 0.865 34 V CB 2.282 34.123 31.823 0.030 0.000 0.995 34 V HN -0.124 nan 8.190 nan 0.000 0.424 35 I N 4.368 125.011 120.570 0.123 0.000 2.436 35 I HA 0.209 4.380 4.170 0.001 0.000 0.289 35 I C 0.532 176.751 176.117 0.170 0.000 1.083 35 I CA 0.256 61.654 61.300 0.163 0.000 1.372 35 I CB 0.381 38.518 38.000 0.229 0.000 1.408 35 I HN 0.645 nan 8.210 nan 0.000 0.516 36 E N 6.029 126.313 120.200 0.139 0.000 2.197 36 E HA 0.454 4.805 4.350 0.001 0.000 0.281 36 E C -1.060 175.659 176.600 0.199 0.000 0.995 36 E CA -0.690 55.811 56.400 0.169 0.000 0.808 36 E CB 2.222 32.056 29.700 0.224 0.000 1.093 36 E HN 0.276 nan 8.360 nan 0.000 0.394 37 V N 3.059 123.113 119.914 0.234 0.000 2.409 37 V HA 0.213 4.333 4.120 0.001 0.000 0.291 37 V C -0.701 175.442 176.094 0.082 0.000 1.020 37 V CA -0.805 61.608 62.300 0.188 0.000 0.848 37 V CB 1.031 33.033 31.823 0.299 0.000 0.990 37 V HN 0.649 nan 8.190 nan 0.000 0.430 38 H N 2.703 121.618 119.070 -0.258 0.000 2.524 38 H HA 0.810 5.366 4.556 0.001 0.000 0.353 38 H C -0.053 174.781 175.328 -0.823 0.000 1.136 38 H CA 0.042 55.737 56.048 -0.587 0.000 1.193 38 H CB 2.054 31.480 29.762 -0.559 0.000 1.558 38 H HN 0.850 nan 8.280 nan 0.000 0.515 39 G N 3.894 111.510 108.800 -1.973 0.000 2.719 39 G HA2 0.491 4.451 3.960 0.001 0.000 0.298 39 G HA3 0.491 4.451 3.960 0.001 0.000 0.298 39 G C -1.796 172.454 174.900 -1.084 0.000 1.433 39 G CA -0.798 43.299 45.100 -1.671 0.000 1.034 39 G HN 0.637 nan 8.290 nan 0.000 0.517 40 K N 0.910 121.135 120.400 -0.291 0.000 2.572 40 K HA 0.420 4.741 4.320 0.001 0.000 0.263 40 K C -1.914 174.893 176.600 0.346 0.000 0.932 40 K CA -0.857 55.468 56.287 0.064 0.000 0.838 40 K CB 2.119 34.580 32.500 -0.066 0.000 1.366 40 K HN 0.946 nan 8.250 nan 0.000 0.425 41 H N 0.030 119.222 119.070 0.203 0.000 3.099 41 H HA 0.360 4.917 4.556 0.001 0.000 0.342 41 H C -1.084 174.275 175.328 0.052 0.000 1.054 41 H CA -0.506 55.603 56.048 0.102 0.000 1.328 41 H CB 1.347 31.116 29.762 0.011 0.000 1.876 41 H HN 0.743 nan 8.280 nan 0.000 0.495 42 E N 2.050 122.394 120.200 0.240 0.000 2.392 42 E HA 0.395 4.746 4.350 0.001 0.000 0.256 42 E C 0.526 177.265 176.600 0.232 0.000 1.145 42 E CA 0.091 56.583 56.400 0.153 0.000 0.929 42 E CB -0.001 29.762 29.700 0.105 0.000 0.998 42 E HN 0.963 nan 8.360 nan 0.000 0.442 43 E N 0.697 120.984 120.200 0.145 0.000 2.534 43 E HA 0.347 4.698 4.350 0.001 0.000 0.264 43 E C 0.409 177.138 176.600 0.216 0.000 0.981 43 E CA 0.922 57.427 56.400 0.175 0.000 0.948 43 E CB 0.166 29.939 29.700 0.123 0.000 0.934 43 E HN 0.754 nan 8.360 nan 0.000 0.459 44 R N 1.517 122.166 120.500 0.249 0.000 2.644 44 R HA 0.258 4.599 4.340 0.001 0.000 0.257 44 R C -0.901 175.437 176.300 0.063 0.000 1.082 44 R CA -0.537 55.656 56.100 0.155 0.000 0.927 44 R CB 1.195 31.515 30.300 0.034 0.000 1.258 44 R HN 0.723 nan 8.270 nan 0.000 0.459 45 Q N 1.668 121.424 119.800 -0.072 0.000 2.368 45 Q HA 0.177 4.517 4.340 0.001 0.000 0.237 45 Q C -0.781 175.070 176.000 -0.248 0.000 0.987 45 Q CA 0.324 55.884 55.803 -0.406 0.000 0.896 45 Q CB 1.009 29.486 28.738 -0.435 0.000 1.241 45 Q HN 0.747 nan 8.270 nan 0.000 0.485 46 D N -0.488 119.745 120.400 -0.278 0.000 3.057 46 D HA -0.001 4.640 4.640 0.001 0.000 0.328 46 D C 0.518 176.752 176.300 -0.110 0.000 1.317 46 D CA -0.353 53.563 54.000 -0.141 0.000 0.973 46 D CB -0.159 40.589 40.800 -0.087 0.000 1.424 46 D HN 0.572 nan 8.370 nan 0.000 0.569 47 E N 0.227 120.419 120.200 -0.013 0.000 2.070 47 E HA -0.268 4.082 4.350 0.001 0.000 0.197 47 E C 1.448 178.092 176.600 0.075 0.000 1.004 47 E CA 1.602 58.032 56.400 0.050 0.000 0.805 47 E CB -0.762 29.024 29.700 0.143 0.000 0.744 47 E HN 0.604 nan 8.360 nan 0.000 0.451 48 H N 0.474 119.492 119.070 -0.086 0.000 2.551 48 H HA 0.237 4.793 4.556 0.001 0.000 0.266 48 H C 1.230 176.510 175.328 -0.079 0.000 0.964 48 H CA 0.148 56.157 56.048 -0.064 0.000 1.180 48 H CB 0.957 30.697 29.762 -0.037 0.000 1.408 48 H HN 0.384 nan 8.280 nan 0.000 0.563 49 G N 0.352 109.115 108.800 -0.062 0.000 2.350 49 G HA2 -0.017 3.944 3.960 0.001 0.000 0.085 49 G HA3 -0.017 3.944 3.960 0.001 0.000 0.085 49 G C -1.548 173.083 174.900 -0.449 0.000 1.159 49 G CA -0.796 44.203 45.100 -0.168 0.000 1.146 49 G HN 0.088 nan 8.290 nan 0.000 0.449 50 F N 0.224 120.195 119.950 0.034 0.000 2.561 50 F HA 0.883 5.410 4.527 0.001 0.000 0.321 50 F C -0.034 175.779 175.800 0.022 0.000 1.065 50 F CA -0.756 57.261 58.000 0.027 0.000 0.934 50 F CB 2.400 41.413 39.000 0.022 0.000 1.215 50 F HN 0.547 nan 8.300 nan 0.000 0.471 51 I N 1.659 122.351 120.570 0.204 0.000 2.702 51 I HA 0.411 4.582 4.170 0.001 0.000 0.287 51 I C -1.181 175.002 176.117 0.111 0.000 1.342 51 I CA -0.083 61.281 61.300 0.106 0.000 1.063 51 I CB 1.506 39.525 38.000 0.031 0.000 1.331 51 I HN 0.510 nan 8.210 nan 0.000 0.427 52 S N 6.837 122.524 115.700 -0.021 0.000 2.638 52 S HA 0.903 5.373 4.470 0.001 0.000 0.298 52 S C -0.430 173.931 174.600 -0.398 0.000 1.111 52 S CA -0.890 57.167 58.200 -0.239 0.000 1.027 52 S CB 2.025 65.167 63.200 -0.096 0.000 1.064 52 S HN 0.738 nan 8.310 nan 0.000 0.525 53 R N 0.085 120.179 120.500 -0.675 0.000 2.707 53 R HA 0.654 4.995 4.340 0.001 0.000 0.272 53 R C -1.442 174.848 176.300 -0.017 0.000 1.011 53 R CA -0.689 55.243 56.100 -0.279 0.000 0.893 53 R CB 2.197 32.358 30.300 -0.231 0.000 1.233 53 R HN 0.872 nan 8.270 nan 0.000 0.464 54 E N 1.982 122.261 120.200 0.132 0.000 2.372 54 E HA 0.519 4.870 4.350 0.001 0.000 0.279 54 E C -1.862 174.855 176.600 0.195 0.000 0.946 54 E CA -0.761 55.700 56.400 0.103 0.000 0.769 54 E CB 1.871 31.595 29.700 0.040 0.000 1.230 54 E HN 0.412 nan 8.360 nan 0.000 0.442 55 F N 1.671 121.578 119.950 -0.072 0.000 2.665 55 F HA 0.593 5.122 4.527 0.003 0.000 0.308 55 F C -2.095 173.723 175.800 0.031 0.000 1.112 55 F CA -0.765 57.221 58.000 -0.023 0.000 0.972 55 F CB 1.659 40.634 39.000 -0.043 0.000 1.295 55 F HN 0.470 nan 8.300 nan 0.000 0.440 56 H N 2.739 121.921 119.070 0.186 0.000 3.177 56 H HA 0.491 5.048 4.556 0.002 0.000 0.314 56 H C -1.410 174.011 175.328 0.155 0.000 1.059 56 H CA -0.810 55.309 56.048 0.117 0.000 1.515 56 H CB 1.123 30.957 29.762 0.119 0.000 1.672 56 H HN 0.982 nan 8.280 nan 0.000 0.514 57 R N 3.208 123.875 120.500 0.279 0.000 2.474 57 R HA 0.545 4.885 4.340 0.001 0.000 0.295 57 R C -0.968 175.213 176.300 -0.199 0.000 0.980 57 R CA -0.551 55.541 56.100 -0.014 0.000 0.934 57 R CB 0.697 31.029 30.300 0.053 0.000 1.101 57 R HN 0.486 nan 8.270 nan 0.000 0.469 58 K N 3.875 124.059 120.400 -0.360 0.000 2.507 58 K HA 0.281 4.601 4.320 0.001 0.000 0.252 58 K C -1.526 174.860 176.600 -0.357 0.000 0.943 58 K CA -0.634 55.492 56.287 -0.268 0.000 0.808 58 K CB 1.860 34.240 32.500 -0.200 0.000 1.142 58 K HN 0.449 nan 8.250 nan 0.000 0.426 59 Y N 0.853 121.156 120.300 0.004 0.000 2.420 59 Y HA 0.448 4.998 4.550 -0.000 0.000 0.334 59 Y C 0.209 176.109 175.900 0.000 0.000 1.094 59 Y CA -1.202 56.900 58.100 0.003 0.000 1.126 59 Y CB 1.227 39.693 38.460 0.011 0.000 1.217 59 Y HN 0.275 nan 8.280 nan 0.000 0.462 60 R N 2.166 122.764 120.500 0.164 0.000 2.357 60 R HA 0.386 4.727 4.340 0.001 0.000 0.296 60 R C -1.067 175.286 176.300 0.088 0.000 1.052 60 R CA -0.629 55.525 56.100 0.090 0.000 0.988 60 R CB 0.173 30.506 30.300 0.055 0.000 1.025 60 R HN 0.518 nan 8.270 nan 0.000 0.469 61 I N 0.940 121.544 120.570 0.058 0.000 2.416 61 I HA 0.277 4.448 4.170 0.001 0.000 0.288 61 I C -1.879 174.251 176.117 0.021 0.000 1.051 61 I CA -3.010 58.310 61.300 0.033 0.000 1.375 61 I CB 0.275 38.290 38.000 0.025 0.000 1.407 61 I HN 0.470 nan 8.210 nan 0.000 0.516 62 P HA -0.016 nan 4.420 nan 0.000 0.310 62 P C 0.985 178.289 177.300 0.007 0.000 1.512 62 P CA 1.136 64.241 63.100 0.008 0.000 0.753 62 P CB -0.059 31.641 31.700 0.000 0.000 1.608 63 A N 0.500 123.326 122.820 0.009 0.000 1.467 63 A HA -0.349 3.972 4.320 0.001 0.000 0.224 63 A C 1.330 178.916 177.584 0.005 0.000 0.387 63 A CA 1.956 53.997 52.037 0.007 0.000 1.098 63 A CB -2.614 16.390 19.000 0.007 0.000 1.464 63 A HN 0.478 nan 8.150 nan 0.000 0.719 64 D N -0.545 119.857 120.400 0.003 0.000 2.801 64 D HA 0.384 5.024 4.640 0.001 0.000 0.249 64 D C 0.039 176.339 176.300 0.000 0.000 1.273 64 D CA 0.935 54.936 54.000 0.001 0.000 0.953 64 D CB -0.216 40.584 40.800 -0.000 0.000 1.134 64 D HN 1.066 nan 8.370 nan 0.000 0.449 65 V N 0.216 120.131 119.914 0.002 0.000 2.915 65 V HA 0.330 4.451 4.120 0.001 0.000 0.273 65 V C -1.602 174.495 176.094 0.005 0.000 1.538 65 V CA -0.936 61.365 62.300 0.002 0.000 0.946 65 V CB 2.288 34.110 31.823 -0.001 0.000 1.183 65 V HN 0.236 nan 8.190 nan 0.000 0.446 66 D N 4.136 124.540 120.400 0.006 0.000 2.234 66 D HA 0.241 4.882 4.640 0.001 0.000 0.164 66 D C -2.595 173.708 176.300 0.005 0.000 1.026 66 D CA -0.288 53.715 54.000 0.004 0.000 0.924 66 D CB 2.565 43.366 40.800 0.001 0.000 3.628 66 D HN 0.252 nan 8.370 nan 0.000 0.486 67 P HA -0.080 nan 4.420 nan 0.000 0.282 67 P C 1.657 178.961 177.300 0.005 0.000 1.522 67 P CA -0.278 62.825 63.100 0.005 0.000 1.163 67 P CB 0.338 32.041 31.700 0.004 0.000 1.149 68 L N -0.468 120.758 121.223 0.005 0.000 2.017 68 L HA -0.396 3.945 4.340 0.001 0.000 0.234 68 L C 2.150 179.022 176.870 0.004 0.000 1.097 68 L CA 3.581 58.425 54.840 0.005 0.000 0.816 68 L CB -1.588 40.473 42.059 0.004 0.000 0.914 68 L HN 0.752 nan 8.230 nan 0.000 0.444 69 T N -1.807 112.749 114.554 0.002 0.000 7.048 69 T HA -0.375 3.976 4.350 0.001 0.000 0.267 69 T C 0.851 175.550 174.700 -0.002 0.000 1.309 69 T CA 1.921 64.021 62.100 -0.000 0.000 1.776 69 T CB -1.736 67.131 68.868 -0.001 0.000 2.013 69 T HN 0.307 nan 8.240 nan 0.000 0.881 70 I N 3.952 124.522 120.570 -0.000 0.000 2.556 70 I HA 0.373 4.543 4.170 0.001 0.000 0.284 70 I C 1.102 177.220 176.117 0.000 0.000 1.114 70 I CA 0.518 61.816 61.300 -0.003 0.000 1.418 70 I CB 0.407 38.407 38.000 0.001 0.000 1.394 70 I HN 0.797 nan 8.210 nan 0.000 0.552 71 T N 2.059 116.612 114.554 -0.003 0.000 2.883 71 T HA 0.709 5.060 4.350 0.001 0.000 0.296 71 T C -0.306 174.393 174.700 -0.001 0.000 1.117 71 T CA -0.805 61.296 62.100 0.001 0.000 1.006 71 T CB 2.100 70.969 68.868 0.001 0.000 1.191 71 T HN 0.618 nan 8.240 nan 0.000 0.508 72 S N -0.195 115.508 115.700 0.006 0.000 2.709 72 S HA 0.888 5.359 4.470 0.001 0.000 0.302 72 S C -0.697 173.908 174.600 0.009 0.000 1.127 72 S CA -0.771 57.434 58.200 0.007 0.000 0.905 72 S CB 1.665 64.876 63.200 0.018 0.000 1.151 72 S HN 1.511 nan 8.310 nan 0.000 0.510 73 S N 0.197 115.903 115.700 0.011 0.000 2.584 73 S HA 0.477 4.947 4.470 0.001 0.000 0.280 73 S C -2.001 172.610 174.600 0.018 0.000 1.162 73 S CA -0.675 57.533 58.200 0.012 0.000 0.951 73 S CB 0.963 64.167 63.200 0.006 0.000 1.108 73 S HN 0.939 nan 8.310 nan 0.000 0.464 74 L N 5.466 126.702 121.223 0.022 0.000 2.262 74 L HA 0.640 4.980 4.340 0.001 0.000 0.288 74 L C 0.497 177.380 176.870 0.022 0.000 1.035 74 L CA 0.185 55.042 54.840 0.028 0.000 0.820 74 L CB 1.107 43.188 42.059 0.037 0.000 1.204 74 L HN 0.827 nan 8.230 nan 0.000 0.424 75 S N 2.347 118.058 115.700 0.019 0.000 2.608 75 S HA 0.187 4.658 4.470 0.001 0.000 0.261 75 S C 1.098 175.706 174.600 0.015 0.000 1.314 75 S CA 0.103 58.311 58.200 0.013 0.000 0.992 75 S CB 0.913 64.118 63.200 0.009 0.000 0.935 75 S HN 0.796 nan 8.310 nan 0.000 0.564 76 S N -0.613 115.092 115.700 0.009 0.000 2.575 76 S HA 0.092 4.562 4.470 0.001 0.000 0.215 76 S C 0.208 174.809 174.600 0.001 0.000 0.966 76 S CA 0.196 58.400 58.200 0.007 0.000 0.911 76 S CB -0.629 62.573 63.200 0.004 0.000 0.780 76 S HN 0.851 nan 8.310 nan 0.000 0.514 77 D N 0.249 120.649 120.400 -0.001 0.000 2.427 77 D HA 0.393 5.034 4.640 0.001 0.000 0.224 77 D C 1.217 177.511 176.300 -0.009 0.000 1.157 77 D CA 0.152 54.147 54.000 -0.009 0.000 0.828 77 D CB -0.383 40.410 40.800 -0.012 0.000 0.974 77 D HN 0.381 nan 8.370 nan 0.000 0.498 78 G N -0.529 108.274 108.800 0.005 0.000 2.143 78 G HA2 -0.256 3.705 3.960 0.001 0.000 0.249 78 G HA3 -0.256 3.705 3.960 0.001 0.000 0.249 78 G C 0.094 175.011 174.900 0.029 0.000 0.981 78 G CA 0.162 45.273 45.100 0.019 0.000 0.665 78 G HN 0.393 nan 8.290 nan 0.000 0.528 79 V N 1.302 121.228 119.914 0.020 0.000 2.461 79 V HA 0.614 4.734 4.120 0.001 0.000 0.275 79 V C 0.603 176.717 176.094 0.034 0.000 1.047 79 V CA -0.719 61.595 62.300 0.024 0.000 0.955 79 V CB 1.530 33.359 31.823 0.010 0.000 0.988 79 V HN 0.386 nan 8.190 nan 0.000 0.471 80 L N 5.413 126.664 121.223 0.046 0.000 2.325 80 L HA 0.693 5.033 4.340 0.001 0.000 0.279 80 L C 0.190 177.077 176.870 0.029 0.000 1.054 80 L CA 0.804 55.673 54.840 0.049 0.000 0.804 80 L CB 1.685 43.792 42.059 0.079 0.000 1.200 80 L HN 0.759 nan 8.230 nan 0.000 0.436 81 T N 3.852 118.416 114.554 0.016 0.000 2.893 81 T HA 0.700 5.051 4.350 0.001 0.000 0.293 81 T C -1.217 173.475 174.700 -0.014 0.000 1.027 81 T CA -0.410 61.686 62.100 -0.008 0.000 0.988 81 T CB 1.744 70.606 68.868 -0.010 0.000 1.043 81 T HN 0.344 nan 8.240 nan 0.000 0.461 82 V N 4.447 124.333 119.914 -0.047 0.000 2.531 82 V HA 0.682 4.803 4.120 0.001 0.000 0.301 82 V C -0.771 175.281 176.094 -0.070 0.000 1.034 82 V CA -0.964 61.306 62.300 -0.051 0.000 0.865 82 V CB 1.737 33.524 31.823 -0.061 0.000 0.995 82 V HN 1.050 nan 8.190 nan 0.000 0.424 83 N N 0.000 118.673 118.700 -0.045 0.000 1.763 83 N HA 0.000 4.741 4.740 0.001 0.000 0.220 83 N CA 0.000 53.025 53.050 -0.043 0.000 0.885 83 N CB 0.000 38.465 38.487 -0.036 0.000 1.341 83 N HN 0.000 nan 8.380 nan 0.000 0.667