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_E DATA FIRST_RESID 12 DATA SEQUENCE FSVNLDVKHF SPEELKVKVL GDVIEVHGKH EERQDEHGFI SREFHRKYRI DATA SEQUENCE PADVDPLTIT SSLSSDGVLT VNGP 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 0.000 175.770 175.800 -0.050 0.000 0.000 12 F CA 0.000 57.977 58.000 -0.038 0.000 0.000 12 F CB 0.000 38.975 39.000 -0.042 0.000 0.000 13 S N 1.604 117.353 115.700 0.082 0.000 2.562 13 S HA 0.770 5.240 4.470 0.000 0.000 0.274 13 S C -2.370 172.248 174.600 0.030 0.000 1.160 13 S CA -0.486 57.677 58.200 -0.063 0.000 0.933 13 S CB 1.670 64.828 63.200 -0.070 0.000 1.100 13 S HN 1.059 nan 8.310 nan 0.000 0.468 14 V N 5.568 125.464 119.914 -0.031 0.000 2.569 14 V HA 0.521 4.641 4.120 0.000 0.000 0.301 14 V C -0.429 175.626 176.094 -0.065 0.000 1.044 14 V CA -0.818 61.426 62.300 -0.093 0.000 0.874 14 V CB 1.832 33.471 31.823 -0.306 0.000 1.002 14 V HN 0.903 nan 8.190 nan 0.000 0.424 15 N N 4.127 122.812 118.700 -0.024 0.000 2.417 15 N HA 0.793 5.533 4.740 0.000 0.000 0.300 15 N C -1.605 173.930 175.510 0.042 0.000 1.102 15 N CA -0.645 52.410 53.050 0.009 0.000 0.886 15 N CB 2.499 40.990 38.487 0.006 0.000 1.203 15 N HN 0.305 nan 8.380 nan 0.000 0.496 16 L N 1.082 122.339 121.223 0.057 0.000 2.431 16 L HA 0.223 4.563 4.340 0.000 0.000 0.266 16 L C -0.512 176.390 176.870 0.052 0.000 0.978 16 L CA -0.619 54.258 54.840 0.063 0.000 0.822 16 L CB 1.709 43.825 42.059 0.096 0.000 1.310 16 L HN 0.477 nan 8.230 nan 0.000 0.409 17 D N 1.373 121.793 120.400 0.033 0.000 2.374 17 D HA 0.322 4.962 4.640 0.000 0.000 0.240 17 D C 0.466 176.820 176.300 0.090 0.000 1.229 17 D CA -0.122 53.903 54.000 0.041 0.000 0.895 17 D CB 0.940 41.753 40.800 0.021 0.000 1.046 17 D HN 0.323 nan 8.370 nan 0.000 0.498 18 V N 2.007 122.007 119.914 0.144 0.000 3.085 18 V HA 0.140 4.260 4.120 0.000 0.000 0.345 18 V C 1.774 178.049 176.094 0.302 0.000 1.397 18 V CA -0.194 62.299 62.300 0.323 0.000 1.165 18 V CB -0.396 31.606 31.823 0.298 0.000 1.153 18 V HN 0.548 nan 8.190 nan 0.000 0.495 19 K N 0.159 120.604 120.400 0.075 0.000 2.444 19 K HA -0.252 4.068 4.320 0.000 0.000 0.200 19 K C 1.304 177.803 176.600 -0.168 0.000 1.045 19 K CA 2.405 58.645 56.287 -0.077 0.000 0.934 19 K CB -0.623 31.766 32.500 -0.185 0.000 0.756 19 K HN 0.695 nan 8.250 nan 0.000 0.477 20 H N -1.228 117.854 119.070 0.020 0.000 2.575 20 H HA 0.235 4.791 4.556 0.000 0.000 0.267 20 H C -0.534 174.536 175.328 -0.431 0.000 0.966 20 H CA -0.355 55.543 56.048 -0.250 0.000 1.165 20 H CB 0.271 29.800 29.762 -0.389 0.000 1.433 20 H HN 0.043 nan 8.280 nan 0.000 0.544 21 F N 1.113 121.183 119.950 0.200 0.000 2.458 21 F HA 0.290 4.817 4.527 -0.000 0.000 0.336 21 F C 0.556 176.403 175.800 0.078 0.000 1.114 21 F CA -1.268 56.828 58.000 0.161 0.000 0.987 21 F CB 1.311 40.432 39.000 0.201 0.000 1.130 21 F HN -0.079 nan 8.300 nan 0.000 0.458 22 S N 2.358 118.176 115.700 0.197 0.000 2.617 22 S HA 0.362 4.832 4.470 0.000 0.000 0.269 22 S C -2.108 172.572 174.600 0.134 0.000 1.292 22 S CA -1.175 57.096 58.200 0.119 0.000 1.010 22 S CB 1.519 64.755 63.200 0.060 0.000 0.944 22 S HN 0.364 nan 8.310 nan 0.000 0.536 23 P HA -0.127 nan 4.420 nan 0.000 0.218 23 P C 1.351 178.689 177.300 0.063 0.000 1.148 23 P CA 1.082 64.226 63.100 0.074 0.000 0.822 23 P CB -0.055 31.675 31.700 0.051 0.000 0.784 24 E N 0.472 120.708 120.200 0.061 0.000 2.338 24 E HA -0.179 4.171 4.350 0.000 0.000 0.197 24 E C 1.059 177.696 176.600 0.061 0.000 1.007 24 E CA 1.145 57.577 56.400 0.052 0.000 0.849 24 E CB -0.926 28.802 29.700 0.047 0.000 0.774 24 E HN 0.430 nan 8.360 nan 0.000 0.506 25 E N 0.400 120.656 120.200 0.094 0.000 2.474 25 E HA 0.239 4.589 4.350 0.000 0.000 0.195 25 E C 0.066 176.667 176.600 0.002 0.000 1.039 25 E CA -0.138 56.330 56.400 0.114 0.000 0.881 25 E CB 0.354 30.217 29.700 0.272 0.000 0.970 25 E HN 0.158 nan 8.360 nan 0.000 0.486 26 L N 1.779 122.996 121.223 -0.010 0.000 2.334 26 L HA 0.467 4.807 4.340 0.000 0.000 0.273 26 L C -0.348 176.495 176.870 -0.045 0.000 1.013 26 L CA -0.946 53.841 54.840 -0.089 0.000 0.816 26 L CB 1.391 43.440 42.059 -0.018 0.000 1.278 26 L HN -0.145 nan 8.230 nan 0.000 0.431 27 K N 2.832 123.196 120.400 -0.060 0.000 2.565 27 K HA 0.567 4.887 4.320 0.000 0.000 0.249 27 K C -1.458 175.146 176.600 0.008 0.000 0.958 27 K CA -0.667 55.612 56.287 -0.013 0.000 0.806 27 K CB 2.457 34.950 32.500 -0.011 0.000 1.194 27 K HN 0.227 nan 8.250 nan 0.000 0.434 28 V N 2.683 122.617 119.914 0.034 0.000 2.398 28 V HA 0.414 4.534 4.120 0.000 0.000 0.286 28 V C -0.343 175.786 176.094 0.058 0.000 1.026 28 V CA -0.699 61.641 62.300 0.066 0.000 0.868 28 V CB 1.232 33.102 31.823 0.079 0.000 0.982 28 V HN 0.650 nan 8.190 nan 0.000 0.443 29 K N 3.142 123.585 120.400 0.073 0.000 2.443 29 K HA 0.600 4.920 4.320 0.000 0.000 0.252 29 K C -1.306 175.342 176.600 0.079 0.000 0.933 29 K CA -0.700 55.623 56.287 0.060 0.000 0.792 29 K CB 2.609 35.136 32.500 0.045 0.000 1.185 29 K HN 0.440 nan 8.250 nan 0.000 0.425 30 V N 3.591 123.547 119.914 0.070 0.000 2.372 30 V HA 0.245 4.365 4.120 0.000 0.000 0.261 30 V C 0.148 176.274 176.094 0.053 0.000 1.055 30 V CA -0.540 61.803 62.300 0.072 0.000 0.930 30 V CB 0.558 32.424 31.823 0.072 0.000 1.031 30 V HN 0.625 nan 8.190 nan 0.000 0.479 31 L N 4.854 126.108 121.223 0.052 0.000 2.321 31 L HA 0.883 5.223 4.340 0.000 0.000 0.272 31 L C 1.131 178.020 176.870 0.032 0.000 1.050 31 L CA 0.351 55.213 54.840 0.037 0.000 0.893 31 L CB -0.308 41.772 42.059 0.035 0.000 1.272 31 L HN 1.119 nan 8.230 nan 0.000 0.435 32 G N 2.443 111.260 108.800 0.028 0.000 2.609 32 G HA2 -0.357 3.603 3.960 0.000 0.000 0.288 32 G HA3 -0.357 3.603 3.960 0.000 0.000 0.288 32 G C 0.680 175.596 174.900 0.025 0.000 1.211 32 G CA 1.168 46.281 45.100 0.022 0.000 0.963 32 G HN 1.449 nan 8.290 nan 0.000 0.541 33 D N 0.507 120.918 120.400 0.019 0.000 2.333 33 D HA 0.252 4.892 4.640 0.000 0.000 0.208 33 D C 1.179 177.491 176.300 0.021 0.000 0.984 33 D CA 1.046 55.053 54.000 0.012 0.000 0.873 33 D CB -0.076 40.724 40.800 0.001 0.000 0.935 33 D HN 0.667 nan 8.370 nan 0.000 0.521 34 V N 1.545 121.479 119.914 0.035 0.000 2.435 34 V HA 0.288 4.408 4.120 0.000 0.000 0.290 34 V C 0.354 176.501 176.094 0.089 0.000 1.030 34 V CA -0.925 61.406 62.300 0.051 0.000 0.881 34 V CB 1.926 33.767 31.823 0.030 0.000 0.983 34 V HN -0.019 nan 8.190 nan 0.000 0.445 35 I N 4.576 125.233 120.570 0.144 0.000 2.379 35 I HA 0.209 4.379 4.170 0.000 0.000 0.290 35 I C 0.470 176.705 176.117 0.197 0.000 1.063 35 I CA 0.244 61.666 61.300 0.203 0.000 1.351 35 I CB 0.356 38.537 38.000 0.302 0.000 1.410 35 I HN 0.663 nan 8.210 nan 0.000 0.505 36 E N 5.985 126.286 120.200 0.168 0.000 2.156 36 E HA 0.469 4.819 4.350 0.000 0.000 0.279 36 E C -1.084 175.647 176.600 0.219 0.000 0.965 36 E CA -0.743 55.776 56.400 0.200 0.000 0.789 36 E CB 2.348 32.208 29.700 0.267 0.000 1.098 36 E HN 0.267 nan 8.360 nan 0.000 0.397 37 V N 3.040 123.105 119.914 0.252 0.000 2.384 37 V HA 0.231 4.351 4.120 0.000 0.000 0.287 37 V C -0.646 175.483 176.094 0.059 0.000 1.020 37 V CA -0.727 61.691 62.300 0.196 0.000 0.850 37 V CB 1.024 33.041 31.823 0.323 0.000 0.987 37 V HN 0.652 nan 8.190 nan 0.000 0.436 38 H N 2.644 121.530 119.070 -0.306 0.000 2.572 38 H HA 0.806 5.362 4.556 -0.000 0.000 0.359 38 H C -0.097 174.712 175.328 -0.865 0.000 1.134 38 H CA -0.038 55.623 56.048 -0.645 0.000 1.187 38 H CB 2.122 31.525 29.762 -0.599 0.000 1.597 38 H HN 0.835 nan 8.280 nan 0.000 0.524 39 G N 3.656 111.264 108.800 -1.986 0.000 2.719 39 G HA2 0.480 4.440 3.960 0.000 0.000 0.298 39 G HA3 0.480 4.440 3.960 0.000 0.000 0.298 39 G C -1.738 172.443 174.900 -1.199 0.000 1.433 39 G CA -0.827 43.239 45.100 -1.725 0.000 1.034 39 G HN 0.702 nan 8.290 nan 0.000 0.517 40 K N 0.629 120.752 120.400 -0.463 0.000 2.522 40 K HA 0.685 5.005 4.320 0.000 0.000 0.275 40 K C -1.649 175.185 176.600 0.391 0.000 1.006 40 K CA -1.016 55.268 56.287 -0.006 0.000 0.890 40 K CB 2.321 34.774 32.500 -0.078 0.000 1.475 40 K HN 0.893 nan 8.250 nan 0.000 0.441 41 H N 1.012 120.220 119.070 0.230 0.000 3.156 41 H HA 0.163 4.719 4.556 0.000 0.000 0.319 41 H C -1.280 174.096 175.328 0.081 0.000 1.067 41 H CA -0.848 55.286 56.048 0.143 0.000 1.417 41 H CB 1.198 31.016 29.762 0.094 0.000 2.050 41 H HN 0.541 nan 8.280 nan 0.000 0.473 42 E N 2.444 122.815 120.200 0.285 0.000 2.410 42 E HA -0.014 4.336 4.350 0.000 0.000 0.255 42 E C 0.138 176.897 176.600 0.265 0.000 1.194 42 E CA -0.369 56.146 56.400 0.192 0.000 0.955 42 E CB 1.155 30.931 29.700 0.128 0.000 0.988 42 E HN 0.667 nan 8.360 nan 0.000 0.461 43 E N 0.956 121.258 120.200 0.170 0.000 2.467 43 E HA -0.062 4.288 4.350 0.000 0.000 0.264 43 E C 0.096 176.826 176.600 0.217 0.000 1.020 43 E CA 0.457 56.974 56.400 0.195 0.000 0.945 43 E CB 0.557 30.340 29.700 0.137 0.000 0.942 43 E HN 0.337 nan 8.360 nan 0.000 0.449 44 R N 3.033 123.681 120.500 0.246 0.000 2.664 44 R HA 0.080 4.420 4.340 0.000 0.000 0.260 44 R C -1.117 175.212 176.300 0.049 0.000 1.062 44 R CA -0.660 55.523 56.100 0.137 0.000 0.902 44 R CB 0.839 31.135 30.300 -0.005 0.000 1.258 44 R HN 0.634 nan 8.270 nan 0.000 0.465 45 Q N 1.464 121.196 119.800 -0.115 0.000 2.526 45 Q HA 0.170 4.510 4.340 0.000 0.000 0.207 45 Q C -0.307 175.547 176.000 -0.244 0.000 1.078 45 Q CA 0.575 56.136 55.803 -0.403 0.000 1.041 45 Q CB 0.521 28.968 28.738 -0.485 0.000 1.228 45 Q HN 0.818 nan 8.270 nan 0.000 0.603 46 D N -3.784 116.453 120.400 -0.271 0.000 2.559 46 D HA 0.154 4.795 4.640 0.000 0.000 0.431 46 D C 0.586 176.708 176.300 -0.298 0.000 1.221 46 D CA 0.667 54.547 54.000 -0.199 0.000 1.007 46 D CB -0.003 40.743 40.800 -0.089 0.000 1.539 46 D HN 0.722 nan 8.370 nan 0.000 0.407 47 E N 0.108 120.128 120.200 -0.300 0.000 3.881 47 E HA -0.354 3.996 4.350 0.000 0.000 0.165 47 E C 1.400 177.840 176.600 -0.266 0.000 1.025 47 E CA 1.099 57.312 56.400 -0.311 0.000 2.665 47 E CB -2.624 26.832 29.700 -0.406 0.000 1.584 47 E HN 0.408 nan 8.360 nan 0.000 0.579 48 H N 1.239 120.253 119.070 -0.093 0.000 2.252 48 H HA 0.279 4.835 4.556 0.000 0.000 0.292 48 H C 1.915 177.192 175.328 -0.086 0.000 1.082 48 H CA 3.125 59.133 56.048 -0.068 0.000 1.229 48 H CB -0.471 29.262 29.762 -0.047 0.000 1.353 48 H HN 1.401 nan 8.280 nan 0.000 0.488 49 G N -1.200 107.591 108.800 -0.016 0.000 2.818 49 G HA2 0.369 4.329 3.960 0.000 0.000 0.109 49 G HA3 0.369 4.329 3.960 0.000 0.000 0.109 49 G C -1.432 173.261 174.900 -0.346 0.000 1.206 49 G CA -0.611 44.430 45.100 -0.099 0.000 1.243 49 G HN 0.125 nan 8.290 nan 0.000 0.609 50 F N 0.257 120.233 119.950 0.043 0.000 2.532 50 F HA 0.833 5.360 4.527 -0.000 0.000 0.321 50 F C -0.157 175.669 175.800 0.043 0.000 1.089 50 F CA -0.722 57.301 58.000 0.038 0.000 0.926 50 F CB 2.571 41.589 39.000 0.029 0.000 1.168 50 F HN 0.378 nan 8.300 nan 0.000 0.459 51 I N 2.014 122.721 120.570 0.228 0.000 2.644 51 I HA 0.514 4.684 4.170 0.000 0.000 0.291 51 I C -1.121 175.114 176.117 0.196 0.000 1.180 51 I CA -0.179 61.217 61.300 0.160 0.000 1.040 51 I CB 1.685 39.746 38.000 0.103 0.000 1.255 51 I HN 0.638 nan 8.210 nan 0.000 0.422 52 S N 6.781 122.515 115.700 0.058 0.000 2.621 52 S HA 0.785 5.255 4.470 0.000 0.000 0.302 52 S C -0.626 173.796 174.600 -0.296 0.000 1.093 52 S CA -0.916 57.218 58.200 -0.110 0.000 1.017 52 S CB 2.121 65.308 63.200 -0.022 0.000 1.077 52 S HN 0.692 nan 8.310 nan 0.000 0.517 53 R N 0.237 120.387 120.500 -0.583 0.000 2.651 53 R HA 0.604 4.944 4.340 0.000 0.000 0.278 53 R C -1.373 174.906 176.300 -0.036 0.000 1.010 53 R CA -0.563 55.360 56.100 -0.296 0.000 0.896 53 R CB 2.342 32.425 30.300 -0.361 0.000 1.211 53 R HN 0.871 nan 8.270 nan 0.000 0.456 54 E N 2.639 122.894 120.200 0.092 0.000 2.383 54 E HA 0.539 4.889 4.350 0.000 0.000 0.275 54 E C -1.769 174.933 176.600 0.170 0.000 0.918 54 E CA -0.773 55.668 56.400 0.068 0.000 0.764 54 E CB 1.890 31.604 29.700 0.024 0.000 1.252 54 E HN 0.400 nan 8.360 nan 0.000 0.449 55 F N 1.339 121.222 119.950 -0.112 0.000 2.665 55 F HA 0.594 5.121 4.527 0.000 0.000 0.308 55 F C -1.986 173.824 175.800 0.015 0.000 1.112 55 F CA -0.798 57.177 58.000 -0.041 0.000 0.972 55 F CB 1.624 40.596 39.000 -0.047 0.000 1.295 55 F HN 0.459 nan 8.300 nan 0.000 0.440 56 H N 2.500 121.700 119.070 0.218 0.000 3.108 56 H HA 0.537 5.093 4.556 0.000 0.000 0.329 56 H C -1.564 173.863 175.328 0.165 0.000 0.978 56 H CA -0.890 55.231 56.048 0.122 0.000 1.413 56 H CB 1.363 31.204 29.762 0.131 0.000 1.670 56 H HN 1.004 nan 8.280 nan 0.000 0.512 57 R N 2.503 123.203 120.500 0.335 0.000 2.532 57 R HA 0.665 5.005 4.340 0.000 0.000 0.295 57 R C -1.130 175.069 176.300 -0.169 0.000 0.968 57 R CA -0.574 55.543 56.100 0.027 0.000 0.916 57 R CB 0.877 31.234 30.300 0.094 0.000 1.124 57 R HN 0.329 nan 8.270 nan 0.000 0.463 58 K N 3.261 123.453 120.400 -0.347 0.000 2.443 58 K HA 0.437 4.757 4.320 0.000 0.000 0.252 58 K C -1.615 174.771 176.600 -0.357 0.000 0.933 58 K CA -0.773 55.355 56.287 -0.266 0.000 0.792 58 K CB 1.477 33.857 32.500 -0.199 0.000 1.185 58 K HN 0.536 nan 8.250 nan 0.000 0.425 59 Y N -0.596 119.711 120.300 0.011 0.000 2.468 59 Y HA 0.571 5.121 4.550 0.000 0.000 0.342 59 Y C 0.898 176.777 175.900 -0.034 0.000 1.021 59 Y CA -1.125 56.970 58.100 -0.008 0.000 1.079 59 Y CB 1.753 40.218 38.460 0.007 0.000 1.226 59 Y HN 0.321 nan 8.280 nan 0.000 0.460 60 R N 1.870 122.436 120.500 0.109 0.000 2.357 60 R HA 0.519 4.859 4.340 0.000 0.000 0.296 60 R C -0.443 175.821 176.300 -0.059 0.000 1.052 60 R CA -0.802 55.307 56.100 0.015 0.000 0.988 60 R CB 0.541 30.835 30.300 -0.009 0.000 1.025 60 R HN 0.632 nan 8.270 nan 0.000 0.469 61 I N 3.966 124.474 120.570 -0.104 0.000 2.395 61 I HA 0.271 4.441 4.170 0.000 0.000 0.289 61 I C -1.688 174.285 176.117 -0.240 0.000 1.023 61 I CA -2.157 58.995 61.300 -0.248 0.000 1.350 61 I CB 1.300 39.224 38.000 -0.126 0.000 1.409 61 I HN 0.403 nan 8.210 nan 0.000 0.507 62 P HA -0.056 nan 4.420 nan 0.000 0.266 62 P C 0.436 177.667 177.300 -0.116 0.000 1.186 62 P CA 0.033 63.006 63.100 -0.211 0.000 0.767 62 P CB 0.668 32.229 31.700 -0.231 0.000 0.820 63 A N 3.005 125.785 122.820 -0.067 0.000 1.917 63 A HA -0.186 4.134 4.320 0.000 0.000 0.219 63 A C 1.174 178.748 177.584 -0.017 0.000 1.182 63 A CA 2.014 54.030 52.037 -0.035 0.000 0.633 63 A CB -1.001 17.984 19.000 -0.024 0.000 0.819 63 A HN 0.688 nan 8.150 nan 0.000 0.448 64 D N -0.531 119.863 120.400 -0.010 0.000 2.889 64 D HA 0.295 4.935 4.640 0.000 0.000 0.243 64 D C -0.567 175.755 176.300 0.038 0.000 1.270 64 D CA -0.206 53.801 54.000 0.013 0.000 0.838 64 D CB -0.177 40.632 40.800 0.016 0.000 1.040 64 D HN 0.036 nan 8.370 nan 0.000 0.480 65 V N 0.944 120.879 119.914 0.036 0.000 2.443 65 V HA 0.121 4.241 4.120 0.000 0.000 0.293 65 V C -0.421 175.721 176.094 0.081 0.000 1.021 65 V CA -1.043 61.316 62.300 0.098 0.000 0.848 65 V CB 1.687 33.609 31.823 0.165 0.000 0.998 65 V HN 0.095 nan 8.190 nan 0.000 0.424 66 D N 7.259 127.706 120.400 0.080 0.000 2.401 66 D HA 0.175 4.815 4.640 0.000 0.000 0.254 66 D C -1.485 174.865 176.300 0.083 0.000 1.192 66 D CA -1.607 52.431 54.000 0.062 0.000 0.885 66 D CB 1.923 42.752 40.800 0.047 0.000 1.147 66 D HN 0.208 nan 8.370 nan 0.000 0.478 67 P HA -0.086 nan 4.420 nan 0.000 0.219 67 P C 1.147 178.489 177.300 0.071 0.000 1.146 67 P CA 0.917 64.066 63.100 0.081 0.000 0.808 67 P CB 0.135 31.869 31.700 0.058 0.000 0.779 68 L N -1.474 119.780 121.223 0.052 0.000 2.552 68 L HA 0.026 4.366 4.340 0.000 0.000 0.227 68 L C 1.689 178.579 176.870 0.033 0.000 1.146 68 L CA 1.344 56.207 54.840 0.038 0.000 0.858 68 L CB -1.132 40.944 42.059 0.028 0.000 0.969 68 L HN 0.099 nan 8.230 nan 0.000 0.451 69 T N -3.761 110.818 114.554 0.041 0.000 3.085 69 T HA 0.325 4.675 4.350 0.000 0.000 0.264 69 T C 0.589 175.293 174.700 0.007 0.000 1.019 69 T CA -0.286 61.828 62.100 0.023 0.000 0.910 69 T CB -0.106 68.776 68.868 0.024 0.000 1.059 69 T HN 0.012 nan 8.240 nan 0.000 0.542 70 I N 3.827 124.416 120.570 0.031 0.000 2.441 70 I HA 0.301 4.471 4.170 0.000 0.000 0.287 70 I C 0.774 176.875 176.117 -0.027 0.000 1.049 70 I CA -0.369 60.932 61.300 0.001 0.000 1.381 70 I CB 1.105 39.173 38.000 0.112 0.000 1.409 70 I HN 0.325 nan 8.210 nan 0.000 0.523 71 T N 1.988 116.492 114.554 -0.084 0.000 2.932 71 T HA 0.678 5.028 4.350 0.000 0.000 0.289 71 T C -0.267 174.397 174.700 -0.060 0.000 1.039 71 T CA -0.780 61.284 62.100 -0.060 0.000 1.024 71 T CB 1.944 70.774 68.868 -0.063 0.000 1.090 71 T HN 0.617 nan 8.240 nan 0.000 0.496 72 S N 0.160 115.843 115.700 -0.029 0.000 2.634 72 S HA 0.834 5.304 4.470 0.000 0.000 0.296 72 S C -0.709 173.884 174.600 -0.012 0.000 1.104 72 S CA -0.513 57.678 58.200 -0.015 0.000 0.920 72 S CB 1.694 64.903 63.200 0.015 0.000 1.111 72 S HN 1.691 nan 8.310 nan 0.000 0.493 73 S N 1.301 116.998 115.700 -0.005 0.000 2.543 73 S HA 0.615 5.085 4.470 0.000 0.000 0.273 73 S C -2.022 172.584 174.600 0.010 0.000 1.152 73 S CA -0.733 57.466 58.200 -0.003 0.000 0.910 73 S CB 1.299 64.489 63.200 -0.015 0.000 1.105 73 S HN 1.086 nan 8.310 nan 0.000 0.465 74 L N 4.043 125.275 121.223 0.015 0.000 2.341 74 L HA 0.804 5.144 4.340 0.000 0.000 0.278 74 L C 0.110 176.991 176.870 0.018 0.000 1.005 74 L CA 0.113 54.968 54.840 0.025 0.000 0.818 74 L CB 1.928 44.008 42.059 0.035 0.000 1.259 74 L HN 0.965 nan 8.230 nan 0.000 0.418 75 S N 1.748 117.459 115.700 0.018 0.000 2.687 75 S HA 0.418 4.888 4.470 0.000 0.000 0.283 75 S C 1.103 175.711 174.600 0.013 0.000 1.170 75 S CA 0.063 58.270 58.200 0.012 0.000 1.008 75 S CB 1.296 64.501 63.200 0.007 0.000 1.026 75 S HN 0.773 nan 8.310 nan 0.000 0.541 76 S N 0.593 116.297 115.700 0.007 0.000 2.383 76 S HA -0.146 4.324 4.470 0.000 0.000 0.227 76 S C 0.801 175.402 174.600 0.001 0.000 1.026 76 S CA 1.108 59.311 58.200 0.004 0.000 0.981 76 S CB -1.040 62.161 63.200 0.000 0.000 0.818 76 S HN 0.916 nan 8.310 nan 0.000 0.472 77 D N 0.687 121.087 120.400 -0.001 0.000 2.352 77 D HA 0.390 5.030 4.640 0.000 0.000 0.236 77 D C 1.139 177.436 176.300 -0.006 0.000 1.148 77 D CA 0.302 54.297 54.000 -0.008 0.000 0.844 77 D CB -0.656 40.138 40.800 -0.010 0.000 0.933 77 D HN 0.551 nan 8.370 nan 0.000 0.507 78 G N -0.790 108.015 108.800 0.008 0.000 2.132 78 G HA2 -0.240 3.720 3.960 0.000 0.000 0.234 78 G HA3 -0.240 3.720 3.960 0.000 0.000 0.234 78 G C 0.019 174.944 174.900 0.042 0.000 0.989 78 G CA 0.025 45.140 45.100 0.025 0.000 0.676 78 G HN 0.378 nan 8.290 nan 0.000 0.522 79 V N 1.466 121.399 119.914 0.032 0.000 2.432 79 V HA 0.568 4.688 4.120 0.000 0.000 0.271 79 V C 0.665 176.787 176.094 0.045 0.000 1.046 79 V CA -0.706 61.615 62.300 0.036 0.000 0.945 79 V CB 1.415 33.250 31.823 0.020 0.000 0.992 79 V HN 0.411 nan 8.190 nan 0.000 0.471 80 L N 5.947 127.208 121.223 0.065 0.000 2.326 80 L HA 0.622 4.962 4.340 0.000 0.000 0.278 80 L C 0.271 177.169 176.870 0.047 0.000 1.092 80 L CA 0.980 55.861 54.840 0.068 0.000 0.810 80 L CB 1.472 43.595 42.059 0.106 0.000 1.153 80 L HN 0.734 nan 8.230 nan 0.000 0.439 81 T N 3.872 118.442 114.554 0.027 0.000 2.900 81 T HA 0.740 5.090 4.350 0.000 0.000 0.295 81 T C -1.216 173.477 174.700 -0.012 0.000 1.044 81 T CA -0.432 61.667 62.100 -0.003 0.000 0.995 81 T CB 1.801 70.654 68.868 -0.025 0.000 1.072 81 T HN 0.365 nan 8.240 nan 0.000 0.473 82 V N 3.895 123.785 119.914 -0.040 0.000 2.760 82 V HA 0.718 4.838 4.120 0.000 0.000 0.309 82 V C -0.909 175.073 176.094 -0.186 0.000 1.077 82 V CA -1.003 61.266 62.300 -0.052 0.000 0.910 82 V CB 1.984 33.826 31.823 0.032 0.000 1.008 82 V HN 1.071 nan 8.190 nan 0.000 0.424 83 N N 2.095 120.595 118.700 -0.333 0.000 3.106 83 N HA 0.916 5.656 4.740 0.000 0.000 0.253 83 N C -0.411 174.641 175.510 -0.763 0.000 1.506 83 N CA -0.168 52.427 53.050 -0.759 0.000 0.876 83 N CB 1.840 40.037 38.487 -0.484 0.000 1.452 83 N HN 0.992 nan 8.380 nan 0.000 0.542 84 G N -1.680 106.596 108.800 -0.873 0.000 2.430 84 G HA2 0.619 4.579 3.960 0.000 0.000 0.300 84 G HA3 0.619 4.579 3.960 0.000 0.000 0.300 84 G C -3.320 171.445 174.900 -0.225 0.000 1.330 84 G CA -0.702 44.161 45.100 -0.396 0.000 0.813 84 G HN 0.620 nan 8.290 nan 0.000 0.487 85 P HA 0.000 nan 4.420 nan 0.000 0.000 85 P CA 0.000 63.114 63.100 0.023 0.000 0.000 85 P CB 0.000 31.706 31.700 0.010 0.000 0.000