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 1v55_1_T DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG XGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 S N -1.797 113.886 115.700 -0.028 0.000 2.817 2 S HA 0.543 5.013 4.470 0.000 0.000 0.262 2 S C 0.810 175.394 174.600 -0.025 0.000 1.051 2 S CA 1.650 59.825 58.200 -0.040 0.000 1.185 2 S CB -0.329 62.834 63.200 -0.062 0.000 1.152 2 S HN 2.651 nan 8.310 nan 0.000 0.653 3 A N 1.171 123.979 122.820 -0.020 0.000 3.436 3 A HA 0.160 4.480 4.320 0.000 0.000 0.280 3 A C 0.981 178.548 177.584 -0.029 0.000 2.214 3 A CA 0.858 52.881 52.037 -0.023 0.000 0.911 3 A CB -1.886 17.097 19.000 -0.029 0.000 1.300 3 A HN 1.935 nan 8.150 nan 0.000 0.567 4 A N -2.225 120.573 122.820 -0.036 0.000 2.397 4 A HA 0.353 4.673 4.320 0.000 0.000 0.221 4 A C 0.526 178.082 177.584 -0.046 0.000 2.888 4 A CA 1.107 53.122 52.037 -0.036 0.000 1.593 4 A CB -0.843 18.139 19.000 -0.030 0.000 0.163 4 A HN 0.823 nan 8.150 nan 0.000 0.568 5 K N -1.164 119.200 120.400 -0.060 0.000 4.324 5 K HA 0.725 5.045 4.320 0.000 0.000 0.228 5 K C 1.360 177.921 176.600 -0.066 0.000 1.063 5 K CA 0.084 56.320 56.287 -0.085 0.000 1.901 5 K CB 0.341 32.757 32.500 -0.141 0.000 2.896 5 K HN 0.552 nan 8.250 nan 0.000 0.708 6 G N -0.247 108.510 108.800 -0.072 0.000 4.314 6 G HA2 -0.127 3.833 3.960 0.000 0.000 0.166 6 G HA3 -0.127 3.833 3.960 0.000 0.000 0.166 6 G C 0.416 175.318 174.900 0.003 0.000 1.213 6 G CA 0.734 45.814 45.100 -0.032 0.000 1.027 6 G HN 0.557 nan 8.290 nan 0.000 0.352 7 D N 0.519 120.890 120.400 -0.048 0.000 1.733 7 D HA -0.414 4.226 4.640 0.000 0.000 0.626 7 D C 1.445 177.765 176.300 0.033 0.000 0.604 7 D CA 3.289 57.262 54.000 -0.045 0.000 1.702 7 D CB -0.796 39.918 40.800 -0.143 0.000 0.225 7 D HN 0.655 nan 8.370 nan 0.000 0.193 8 H N -2.577 116.443 119.070 -0.084 0.000 4.137 8 H HA -0.233 4.323 4.556 0.000 0.000 0.216 8 H C 1.425 176.740 175.328 -0.022 0.000 0.920 8 H CA 1.648 57.666 56.048 -0.050 0.000 1.214 8 H CB -1.378 28.359 29.762 -0.041 0.000 1.164 8 H HN 0.356 nan 8.280 nan 0.000 0.330 9 G N -0.542 108.298 108.800 0.066 0.000 2.625 9 G HA2 0.348 4.308 3.960 0.000 0.000 0.214 9 G HA3 0.348 4.308 3.960 0.000 0.000 0.214 9 G C 0.760 175.679 174.900 0.031 0.000 1.132 9 G CA 0.869 45.997 45.100 0.046 0.000 0.782 9 G HN 0.814 nan 8.290 nan 0.000 0.538 13 A N -0.308 122.626 122.820 0.189 0.000 1.908 13 A HA -0.042 4.278 4.320 0.000 0.000 0.218 13 A C 2.249 179.937 177.584 0.172 0.000 1.181 13 A CA 2.387 54.534 52.037 0.184 0.000 0.627 13 A CB -0.529 18.534 19.000 0.106 0.000 0.818 13 A HN 0.667 nan 8.150 nan 0.000 0.445 14 R N -0.985 119.588 120.500 0.122 0.000 2.091 14 R HA -0.128 4.212 4.340 0.000 0.000 0.238 14 R C 2.202 178.581 176.300 0.132 0.000 1.136 14 R CA 2.081 58.245 56.100 0.107 0.000 0.959 14 R CB -0.581 29.765 30.300 0.076 0.000 0.856 14 R HN 0.506 nan 8.270 nan 0.000 0.437 15 T N -0.527 114.070 114.554 0.072 0.000 2.746 15 T HA -0.163 4.187 4.350 0.000 0.000 0.267 15 T C 1.148 175.743 174.700 -0.176 0.000 1.039 15 T CA 1.629 63.691 62.100 -0.064 0.000 1.142 15 T CB -0.281 68.427 68.868 -0.265 0.000 0.866 15 T HN 0.461 nan 8.240 nan 0.000 0.444 16 W N 1.441 122.756 121.300 0.024 0.000 2.467 16 W HA 0.122 4.782 4.660 0.000 0.000 0.275 16 W C 2.671 179.177 176.519 -0.022 0.000 1.239 16 W CA 0.053 57.389 57.345 -0.014 0.000 1.266 16 W CB -0.111 29.326 29.460 -0.038 0.000 1.112 16 W HN 0.053 nan 8.180 nan 0.000 0.576 17 R N 0.247 120.851 120.500 0.175 0.000 2.090 17 R HA -0.139 4.201 4.340 0.000 0.000 0.228 17 R C 2.087 178.467 176.300 0.133 0.000 1.110 17 R CA 1.221 57.358 56.100 0.060 0.000 0.973 17 R CB -1.003 29.367 30.300 0.116 0.000 0.869 17 R HN 0.267 nan 8.270 nan 0.000 0.440 18 F N 1.211 121.169 119.950 0.014 0.000 2.095 18 F HA -0.253 4.274 4.527 0.000 0.000 0.298 18 F C 2.033 177.825 175.800 -0.015 0.000 1.104 18 F CA 1.014 59.027 58.000 0.021 0.000 1.232 18 F CB 0.015 38.992 39.000 -0.039 0.000 0.987 18 F HN 0.030 nan 8.300 nan 0.000 0.475 19 L N -0.426 120.855 121.223 0.097 0.000 2.093 19 L HA -0.219 4.121 4.340 0.000 0.000 0.208 19 L C 2.306 179.196 176.870 0.033 0.000 1.085 19 L CA 1.526 56.344 54.840 -0.036 0.000 0.755 19 L CB -0.921 41.030 42.059 -0.180 0.000 0.904 19 L HN 0.138 nan 8.230 nan 0.000 0.435 20 T N -0.361 114.190 114.554 -0.006 0.000 2.643 20 T HA -0.170 4.180 4.350 0.000 0.000 0.264 20 T C 1.590 176.237 174.700 -0.089 0.000 1.045 20 T CA 1.634 63.647 62.100 -0.145 0.000 1.155 20 T CB -0.375 68.232 68.868 -0.434 0.000 0.863 20 T HN 0.199 nan 8.240 nan 0.000 0.420 21 F N 0.636 120.654 119.950 0.112 0.000 2.416 21 F HA 0.220 4.747 4.527 0.000 0.000 0.296 21 F C 2.603 178.466 175.800 0.104 0.000 1.099 21 F CA 0.184 58.238 58.000 0.090 0.000 1.427 21 F CB -0.039 39.001 39.000 0.066 0.000 1.079 21 F HN 0.246 nan 8.300 nan 0.000 0.536 22 G N -0.771 108.226 108.800 0.328 0.000 2.796 22 G HA2 0.063 4.024 3.960 0.000 0.000 0.210 22 G HA3 0.063 4.024 3.960 0.000 0.000 0.210 22 G C 1.074 176.057 174.900 0.138 0.000 1.146 22 G CA 0.454 45.713 45.100 0.265 0.000 0.779 22 G HN 0.276 nan 8.290 nan 0.000 0.535 23 L N -0.841 120.439 121.223 0.094 0.000 2.691 23 L HA 0.629 4.969 4.340 0.000 0.000 0.185 23 L C 2.656 179.553 176.870 0.045 0.000 1.081 23 L CA 1.363 56.228 54.840 0.041 0.000 0.865 23 L CB -0.551 41.501 42.059 -0.011 0.000 1.370 23 L HN 0.012 nan 8.230 nan 0.000 0.488 24 A N 0.612 123.459 122.820 0.046 0.000 1.845 24 A HA -0.122 4.198 4.320 0.000 0.000 0.215 24 A C 2.146 179.762 177.584 0.053 0.000 1.195 24 A CA 2.280 54.342 52.037 0.041 0.000 0.616 24 A CB -1.149 17.871 19.000 0.033 0.000 0.832 24 A HN 0.464 nan 8.150 nan 0.000 0.443 25 L N -0.684 120.588 121.223 0.081 0.000 2.083 25 L HA -0.120 4.220 4.340 0.000 0.000 0.209 25 L C -0.472 176.453 176.870 0.091 0.000 1.083 25 L CA 1.404 56.307 54.840 0.105 0.000 0.752 25 L CB -1.533 40.636 42.059 0.183 0.000 0.899 25 L HN 0.256 nan 8.230 nan 0.000 0.433 26 P HA -0.092 nan 4.420 nan 0.000 0.217 26 P C 1.780 179.106 177.300 0.043 0.000 1.150 26 P CA 1.196 64.336 63.100 0.067 0.000 0.832 26 P CB 0.136 31.878 31.700 0.069 0.000 0.787 27 S N -0.786 114.936 115.700 0.036 0.000 2.368 27 S HA -0.108 4.362 4.470 0.000 0.000 0.225 27 S C 1.969 176.577 174.600 0.013 0.000 1.030 27 S CA 1.192 59.403 58.200 0.018 0.000 0.999 27 S CB -1.175 62.033 63.200 0.014 0.000 0.844 27 S HN -0.030 nan 8.310 nan 0.000 0.459 28 V N 1.933 121.862 119.914 0.026 0.000 2.427 28 V HA -0.167 3.953 4.120 0.000 0.000 0.248 28 V C 2.617 178.729 176.094 0.030 0.000 1.051 28 V CA 1.602 63.917 62.300 0.025 0.000 1.048 28 V CB -1.187 30.661 31.823 0.041 0.000 0.666 28 V HN 0.533 nan 8.190 nan 0.000 0.456 29 A N -0.266 122.579 122.820 0.042 0.000 1.902 29 A HA -0.147 4.173 4.320 0.000 0.000 0.217 29 A C 2.226 179.826 177.584 0.027 0.000 1.181 29 A CA 1.724 53.788 52.037 0.046 0.000 0.623 29 A CB -0.505 18.525 19.000 0.050 0.000 0.818 29 A HN 0.489 nan 8.150 nan 0.000 0.443 30 L N -0.955 120.275 121.223 0.011 0.000 2.046 30 L HA -0.234 4.106 4.340 0.000 0.000 0.208 30 L C 2.654 179.498 176.870 -0.042 0.000 1.077 30 L CA 1.290 56.124 54.840 -0.010 0.000 0.747 30 L CB -0.534 41.518 42.059 -0.012 0.000 0.896 30 L HN 0.480 nan 8.230 nan 0.000 0.432 31 C N -0.964 118.307 119.300 -0.049 0.000 2.432 31 C HA -0.119 4.341 4.460 0.000 0.000 0.280 31 C C 2.849 177.761 174.990 -0.129 0.000 1.353 31 C CA 1.190 60.150 59.018 -0.096 0.000 1.766 31 C CB -0.848 26.843 27.740 -0.081 0.000 1.924 31 C HN 0.521 nan 8.230 nan 0.000 0.509 32 T N 1.028 115.548 114.554 -0.056 0.000 2.904 32 T HA -0.079 4.271 4.350 0.000 0.000 0.267 32 T C 1.812 176.524 174.700 0.021 0.000 1.059 32 T CA 0.723 62.818 62.100 -0.009 0.000 1.137 32 T CB -0.197 68.749 68.868 0.130 0.000 0.879 32 T HN 0.425 nan 8.240 nan 0.000 0.467 33 L N 1.962 123.191 121.223 0.009 0.000 1.988 33 L HA -0.063 4.277 4.340 0.000 0.000 0.207 33 L C 2.213 179.050 176.870 -0.055 0.000 1.071 33 L CA 1.820 56.673 54.840 0.021 0.000 0.744 33 L CB -1.105 40.959 42.059 0.009 0.000 0.893 33 L HN 0.294 nan 8.230 nan 0.000 0.433 34 N N -0.621 117.989 118.700 -0.149 0.000 2.094 34 N HA -0.201 4.539 4.740 0.000 0.000 0.191 34 N C 1.714 176.985 175.510 -0.398 0.000 1.023 34 N CA 1.902 54.763 53.050 -0.314 0.000 0.857 34 N CB 0.197 38.493 38.487 -0.317 0.000 1.013 34 N HN 0.357 nan 8.380 nan 0.000 0.426 35 S N -0.319 115.152 115.700 -0.383 0.000 2.355 35 S HA -0.076 4.394 4.470 0.000 0.000 0.222 35 S C 0.356 174.674 174.600 -0.470 0.000 1.031 35 S CA 0.834 58.701 58.200 -0.555 0.000 0.993 35 S CB -0.274 62.393 63.200 -0.889 0.000 0.859 35 S HN 0.459 nan 8.310 nan 0.000 0.453 36 W N 1.343 122.630 121.300 -0.022 0.000 2.136 36 W HA 0.519 5.179 4.660 0.000 0.000 0.436 36 W C 0.521 177.047 176.519 0.011 0.000 0.624 36 W CA -0.461 56.883 57.345 -0.002 0.000 2.276 36 W CB 0.074 29.531 29.460 -0.005 0.000 1.277 36 W HN 0.200 nan 8.180 nan 0.000 0.595 37 L N -1.416 119.917 121.223 0.183 0.000 1.998 37 L HA 0.091 4.431 4.340 0.000 0.000 0.194 37 L C 1.490 178.527 176.870 0.278 0.000 1.198 37 L CA 0.673 55.629 54.840 0.192 0.000 1.134 37 L CB -0.180 41.969 42.059 0.151 0.000 2.366 37 L HN -0.040 nan 8.230 nan 0.000 0.504 38 H N -0.139 118.930 119.070 -0.002 0.000 2.543 38 H HA 0.295 4.851 4.556 0.000 0.000 0.269 38 H C 1.657 176.984 175.328 -0.003 0.000 1.005 38 H CA 0.398 56.437 56.048 -0.014 0.000 1.146 38 H CB -0.462 29.274 29.762 -0.044 0.000 1.353 38 H HN 0.407 nan 8.280 nan 0.000 0.595 39 S N -0.338 115.453 115.700 0.152 0.000 2.110 39 S HA 0.201 4.671 4.470 0.000 0.000 0.152 39 S C 1.021 175.685 174.600 0.106 0.000 1.404 39 S CA -0.038 58.251 58.200 0.149 0.000 2.390 39 S CB -0.765 62.620 63.200 0.308 0.000 0.276 39 S HN 0.579 nan 8.310 nan 0.000 0.349 40 G N 1.555 110.392 108.800 0.061 0.000 3.379 40 G HA2 -0.104 3.856 3.960 0.000 0.000 0.653 40 G HA3 -0.104 3.856 3.960 0.000 0.000 0.653 40 G C -0.556 174.369 174.900 0.041 0.000 0.872 40 G CA -0.194 44.887 45.100 -0.032 0.000 0.754 40 G HN 0.899 nan 8.290 nan 0.000 0.467 41 H N 1.606 120.709 119.070 0.055 0.000 3.192 41 H HA 0.192 4.748 4.556 0.000 0.000 0.295 41 H C 1.466 176.810 175.328 0.027 0.000 0.943 41 H CA 0.762 56.834 56.048 0.040 0.000 1.416 41 H CB 0.372 30.151 29.762 0.029 0.000 1.434 41 H HN 0.768 nan 8.280 nan 0.000 0.565 42 R N 1.793 122.386 120.500 0.155 0.000 2.441 42 R HA 0.186 4.526 4.340 0.000 0.000 0.284 42 R C 0.283 176.620 176.300 0.062 0.000 1.070 42 R CA -0.652 55.499 56.100 0.085 0.000 1.047 42 R CB 0.585 30.925 30.300 0.067 0.000 1.016 42 R HN 0.438 nan 8.270 nan 0.000 0.477 43 E N 3.955 124.181 120.200 0.042 0.000 2.383 43 E HA -0.066 4.285 4.350 0.000 0.000 0.257 43 E C -0.247 176.361 176.600 0.015 0.000 1.079 43 E CA -0.046 56.366 56.400 0.019 0.000 0.934 43 E CB 0.326 30.036 29.700 0.016 0.000 0.978 43 E HN 0.607 nan 8.360 nan 0.000 0.462 44 R N 5.072 125.563 120.500 -0.016 0.000 2.538 44 R HA 0.137 4.477 4.340 0.000 0.000 0.282 44 R C -1.974 174.349 176.300 0.038 0.000 1.009 44 R CA -0.927 55.172 56.100 -0.000 0.000 1.063 44 R CB -0.272 29.956 30.300 -0.121 0.000 0.945 44 R HN 0.164 nan 8.270 nan 0.000 0.414 45 P HA 0.061 nan 4.420 nan 0.000 0.272 45 P C -0.507 176.930 177.300 0.228 0.000 1.230 45 P CA -0.370 62.818 63.100 0.146 0.000 0.788 45 P CB 0.720 32.507 31.700 0.146 0.000 0.949 46 A N 2.267 125.193 122.820 0.177 0.000 2.520 46 A HA 0.117 4.437 4.320 0.000 0.000 0.235 46 A C -0.078 177.678 177.584 0.287 0.000 1.065 46 A CA -0.174 51.993 52.037 0.215 0.000 0.764 46 A CB -0.696 18.378 19.000 0.124 0.000 1.002 46 A HN 0.573 nan 8.150 nan 0.000 0.502 47 F N 2.468 122.542 119.950 0.208 0.000 2.427 47 F HA 0.595 5.122 4.527 0.000 0.000 0.352 47 F C -0.197 175.583 175.800 -0.034 0.000 1.100 47 F CA -0.342 57.694 58.000 0.061 0.000 1.191 47 F CB 0.421 39.407 39.000 -0.023 0.000 1.128 47 F HN 0.390 nan 8.300 nan 0.000 0.533 48 I N 7.970 127.992 120.570 -0.913 0.000 2.478 48 I HA 0.266 4.436 4.170 0.000 0.000 0.287 48 I C -2.197 173.133 176.117 -1.311 0.000 1.042 48 I CA -2.085 58.681 61.300 -0.889 0.000 1.067 48 I CB 2.054 39.576 38.000 -0.796 0.000 1.233 48 I HN 0.441 nan 8.210 nan 0.000 0.431 49 P HA 0.051 nan 4.420 nan 0.000 0.237 49 P C -0.750 176.235 177.300 -0.526 0.000 1.701 49 P CA -0.052 62.660 63.100 -0.646 0.000 0.955 49 P CB -0.700 30.875 31.700 -0.208 0.000 1.937 50 Y N 0.543 120.590 120.300 -0.422 0.000 2.610 50 Y HA -0.065 4.485 4.550 0.000 0.000 0.332 50 Y C 2.257 177.975 175.900 -0.303 0.000 1.201 50 Y CA 0.569 58.513 58.100 -0.259 0.000 1.465 50 Y CB 0.128 38.414 38.460 -0.291 0.000 1.283 50 Y HN 0.338 nan 8.280 nan 0.000 0.563 51 H N 1.895 121.078 119.070 0.188 0.000 2.529 51 H HA -0.091 4.465 4.556 0.000 0.000 0.277 51 H C 1.556 176.957 175.328 0.121 0.000 0.999 51 H CA 1.453 57.574 56.048 0.121 0.000 1.256 51 H CB 0.211 30.044 29.762 0.118 0.000 1.402 51 H HN 0.783 nan 8.280 nan 0.000 0.566 52 H N -0.805 118.350 119.070 0.142 0.000 2.539 52 H HA 0.230 4.786 4.556 0.000 0.000 0.267 52 H C 0.466 175.820 175.328 0.044 0.000 0.982 52 H CA -0.007 56.084 56.048 0.070 0.000 1.146 52 H CB -0.016 29.761 29.762 0.026 0.000 1.382 52 H HN 0.151 nan 8.280 nan 0.000 0.577 53 L N 0.011 121.079 121.223 -0.259 0.000 2.279 53 L HA 0.407 4.747 4.340 0.000 0.000 0.262 53 L C 0.406 177.240 176.870 -0.060 0.000 1.019 53 L CA -1.565 53.163 54.840 -0.187 0.000 0.823 53 L CB 1.437 43.325 42.059 -0.284 0.000 1.358 53 L HN -0.092 nan 8.230 nan 0.000 0.432 54 R N 0.650 121.151 120.500 0.002 0.000 3.405 54 R HA -0.142 4.198 4.340 0.000 0.000 0.258 54 R C -0.526 175.797 176.300 0.039 0.000 1.030 54 R CA 0.290 56.420 56.100 0.049 0.000 0.691 54 R CB -1.944 28.389 30.300 0.056 0.000 1.093 54 R HN 0.296 nan 8.270 nan 0.000 0.448 55 I N 0.983 121.578 120.570 0.042 0.000 2.710 55 I HA -0.041 4.129 4.170 0.000 0.000 0.286 55 I C 0.827 176.927 176.117 -0.028 0.000 1.181 55 I CA 0.767 62.078 61.300 0.019 0.000 1.430 55 I CB 0.392 38.411 38.000 0.032 0.000 1.367 55 I HN 0.145 nan 8.210 nan 0.000 0.577 56 R N 4.676 125.137 120.500 -0.065 0.000 2.680 56 R HA 0.200 4.540 4.340 0.000 0.000 0.278 56 R C 0.639 176.862 176.300 -0.127 0.000 1.582 56 R CA -0.205 55.805 56.100 -0.149 0.000 1.177 56 R CB 1.107 31.333 30.300 -0.123 0.000 1.232 56 R HN 0.743 nan 8.270 nan 0.000 0.528 57 T N -2.145 112.320 114.554 -0.148 0.000 3.014 57 T HA 0.207 4.557 4.350 0.000 0.000 0.250 57 T C 0.597 175.218 174.700 -0.132 0.000 1.060 57 T CA 0.196 62.233 62.100 -0.105 0.000 1.040 57 T CB 0.928 69.753 68.868 -0.072 0.000 0.971 57 T HN 0.305 nan 8.240 nan 0.000 0.497 58 K N 1.706 121.981 120.400 -0.208 0.000 2.557 58 K HA 0.434 4.754 4.320 0.000 0.000 0.257 58 K C -3.141 173.250 176.600 -0.349 0.000 0.933 58 K CA -1.612 54.547 56.287 -0.213 0.000 0.820 58 K CB 1.875 34.276 32.500 -0.165 0.000 1.330 58 K HN -0.106 nan 8.250 nan 0.000 0.432 59 P HA 0.073 nan 4.420 nan 0.000 0.269 59 P C -0.596 176.439 177.300 -0.441 0.000 1.209 59 P CA 0.032 62.918 63.100 -0.356 0.000 0.776 59 P CB 0.256 31.839 31.700 -0.195 0.000 0.876 60 F N 0.301 119.985 119.950 -0.442 0.000 2.563 60 F HA -0.028 4.499 4.527 0.000 0.000 0.363 60 F C 1.787 177.139 175.800 -0.747 0.000 1.123 60 F CA 0.293 57.767 58.000 -0.877 0.000 1.307 60 F CB 0.065 38.145 39.000 -1.534 0.000 1.115 60 F HN 0.235 nan 8.300 nan 0.000 0.592 61 S N 2.383 117.854 115.700 -0.381 0.000 2.942 61 S HA 0.039 4.509 4.470 0.000 0.000 0.244 61 S C -0.915 173.796 174.600 0.185 0.000 1.011 61 S CA -0.225 57.961 58.200 -0.023 0.000 1.102 61 S CB -1.050 62.236 63.200 0.143 0.000 0.812 61 S HN 0.582 nan 8.310 nan 0.000 0.486 62 W N -2.111 119.276 121.300 0.146 0.000 3.074 62 W HA 0.687 5.347 4.660 -0.000 0.000 0.332 62 W C 0.421 176.959 176.519 0.031 0.000 1.253 62 W CA -0.609 56.774 57.345 0.063 0.000 1.180 62 W CB -0.094 29.384 29.460 0.030 0.000 1.445 62 W HN 0.187 nan 8.180 nan 0.000 0.573 63 G N 1.946 110.887 108.800 0.235 0.000 2.634 63 G HA2 -0.414 3.546 3.960 0.000 0.000 0.309 63 G HA3 -0.414 3.546 3.960 0.000 0.000 0.309 63 G C 0.472 175.388 174.900 0.027 0.000 1.265 63 G CA 1.613 46.770 45.100 0.095 0.000 0.998 63 G HN 1.370 nan 8.290 nan 0.000 0.551 64 D N 1.137 121.547 120.400 0.016 0.000 2.328 64 D HA 0.378 5.018 4.640 0.000 0.000 0.221 64 D C 1.787 178.099 176.300 0.021 0.000 1.072 64 D CA 1.097 55.110 54.000 0.022 0.000 0.850 64 D CB -0.345 40.480 40.800 0.040 0.000 0.922 64 D HN 2.161 nan 8.370 nan 0.000 0.516 65 G N 0.926 109.719 108.800 -0.012 0.000 2.184 65 G HA2 -0.394 3.566 3.960 0.000 0.000 0.264 65 G HA3 -0.394 3.566 3.960 0.000 0.000 0.264 65 G C 0.939 175.868 174.900 0.049 0.000 0.975 65 G CA 0.460 45.522 45.100 -0.063 0.000 0.642 65 G HN 0.522 nan 8.290 nan 0.000 0.536 66 N N -0.363 118.426 118.700 0.148 0.000 2.171 66 N HA 0.200 4.940 4.740 0.000 0.000 0.212 66 N C 0.123 175.690 175.510 0.096 0.000 1.184 66 N CA 0.041 53.170 53.050 0.133 0.000 0.888 66 N CB 0.352 38.850 38.487 0.019 0.000 1.038 66 N HN 0.528 nan 8.380 nan 0.000 0.517 67 H N -0.536 118.575 119.070 0.068 0.000 2.459 67 H HA 0.288 4.844 4.556 0.000 0.000 0.332 67 H C 0.190 175.480 175.328 -0.063 0.000 1.094 67 H CA -0.639 55.369 56.048 -0.068 0.000 1.224 67 H CB 1.227 30.882 29.762 -0.179 0.000 1.449 67 H HN 0.038 nan 8.280 nan 0.000 0.484 68 T N -0.375 114.174 114.554 -0.008 0.000 2.856 68 T HA -0.051 4.299 4.350 0.000 0.000 0.306 68 T C 1.445 176.223 174.700 0.130 0.000 1.062 68 T CA -0.410 61.598 62.100 -0.154 0.000 1.083 68 T CB 0.452 69.351 68.868 0.052 0.000 0.984 68 T HN 0.517 nan 8.240 nan 0.000 0.542 69 F N 0.706 120.592 119.950 -0.106 0.000 2.087 69 F HA -0.001 4.526 4.527 0.000 0.000 0.299 69 F C 1.251 176.719 175.800 -0.554 0.000 1.100 69 F CA 1.502 59.120 58.000 -0.637 0.000 1.226 69 F CB -0.140 38.350 39.000 -0.848 0.000 0.983 69 F HN 0.578 nan 8.300 nan 0.000 0.479 70 F N -1.046 118.930 119.950 0.045 0.000 2.963 70 F HA 0.177 4.704 4.527 0.000 0.000 0.321 70 F C 0.093 175.923 175.800 0.050 0.000 1.234 70 F CA -0.660 57.352 58.000 0.020 0.000 1.296 70 F CB -0.889 38.153 39.000 0.070 0.000 0.981 70 F HN -0.167 nan 8.300 nan 0.000 0.507 71 H N 1.589 120.718 119.070 0.098 0.000 3.125 71 H HA 0.008 4.564 4.556 0.000 0.000 0.310 71 H C 0.051 175.446 175.328 0.112 0.000 0.980 71 H CA 0.532 56.652 56.048 0.119 0.000 1.422 71 H CB 0.392 30.250 29.762 0.160 0.000 1.432 71 H HN 0.166 nan 8.280 nan 0.000 0.577 72 N N 6.106 124.534 118.700 -0.455 0.000 2.564 72 N HA 0.197 4.937 4.740 0.000 0.000 0.248 72 N C -2.180 173.058 175.510 -0.453 0.000 0.986 72 N CA -2.441 50.432 53.050 -0.294 0.000 0.921 72 N CB 1.537 39.950 38.487 -0.124 0.000 1.136 72 N HN 0.418 nan 8.380 nan 0.000 0.509 73 P HA -0.163 nan 4.420 nan 0.000 0.217 73 P C 1.386 178.699 177.300 0.022 0.000 1.151 73 P CA 0.978 64.066 63.100 -0.020 0.000 0.849 73 P CB 0.394 32.153 31.700 0.098 0.000 0.787 74 R N 0.078 120.558 120.500 -0.035 0.000 2.081 74 R HA -0.098 4.242 4.340 0.000 0.000 0.235 74 R C 1.663 177.960 176.300 -0.004 0.000 1.131 74 R CA 2.202 58.272 56.100 -0.050 0.000 0.960 74 R CB -0.683 29.549 30.300 -0.114 0.000 0.856 74 R HN 0.222 nan 8.270 nan 0.000 0.436 75 V N -3.640 116.294 119.914 0.034 0.000 3.604 75 V HA 0.282 4.402 4.120 0.000 0.000 0.277 75 V C -0.275 175.953 176.094 0.223 0.000 1.399 75 V CA -0.204 62.189 62.300 0.155 0.000 1.034 75 V CB 0.052 31.913 31.823 0.062 0.000 0.824 75 V HN 0.063 nan 8.190 nan 0.000 0.439 76 N N 3.878 122.622 118.700 0.073 0.000 2.546 76 N HA 0.481 5.221 4.740 0.000 0.000 0.238 76 N C -2.902 172.645 175.510 0.061 0.000 0.984 76 N CA -1.328 51.743 53.050 0.034 0.000 0.935 76 N CB 1.796 40.255 38.487 -0.047 0.000 1.122 76 N HN 0.357 nan 8.380 nan 0.000 0.510 77 P HA 0.138 nan 4.420 nan 0.000 0.277 77 P C -0.322 176.919 177.300 -0.098 0.000 1.240 77 P CA -0.303 62.608 63.100 -0.315 0.000 0.798 77 P CB 1.484 32.735 31.700 -0.748 0.000 0.979 78 L N 2.986 124.106 121.223 -0.172 0.000 2.479 78 L HA 0.209 4.549 4.340 0.000 0.000 0.249 78 L C -1.081 175.725 176.870 -0.107 0.000 1.178 78 L CA -2.000 52.749 54.840 -0.151 0.000 0.811 78 L CB -0.083 41.840 42.059 -0.227 0.000 1.187 78 L HN 0.199 nan 8.230 nan 0.000 0.480 79 P HA -0.136 nan 4.420 nan 0.000 0.220 79 P C 1.021 178.344 177.300 0.039 0.000 1.144 79 P CA 1.192 64.315 63.100 0.037 0.000 0.800 79 P CB 0.037 31.737 31.700 0.001 0.000 0.772 80 T N -5.256 109.219 114.554 -0.133 0.000 3.122 80 T HA 0.519 4.869 4.350 0.000 0.000 0.250 80 T C 0.822 175.186 174.700 -0.560 0.000 1.067 80 T CA 0.070 62.050 62.100 -0.199 0.000 0.966 80 T CB -0.233 68.557 68.868 -0.131 0.000 1.002 80 T HN 0.265 nan 8.240 nan 0.000 0.542 81 G N 0.476 108.614 108.800 -1.105 0.000 2.408 81 G HA2 0.053 4.013 3.960 0.000 0.000 0.682 81 G HA3 0.053 4.013 3.960 0.000 0.000 0.682 81 G C -1.074 173.366 174.900 -0.765 0.000 1.303 81 G CA -1.195 42.898 45.100 -1.680 0.000 0.966 81 G HN 0.258 nan 8.290 nan 0.000 0.560 82 Y N 1.459 121.496 120.300 -0.438 0.000 2.652 82 Y HA 0.328 4.878 4.550 0.000 0.000 0.344 82 Y C 1.708 177.546 175.900 -0.103 0.000 1.254 82 Y CA 0.749 58.755 58.100 -0.157 0.000 1.480 82 Y CB 0.412 38.829 38.460 -0.071 0.000 1.345 82 Y HN 0.548 nan 8.280 nan 0.000 0.617 83 E N 1.629 121.926 120.200 0.161 0.000 2.342 83 E HA 0.158 4.508 4.350 0.000 0.000 0.257 83 E C -0.284 176.368 176.600 0.088 0.000 1.150 83 E CA -0.969 55.498 56.400 0.110 0.000 0.926 83 E CB 0.639 30.441 29.700 0.170 0.000 1.074 83 E HN 0.390 nan 8.360 nan 0.000 0.449 84 K N 0.000 120.436 120.400 0.061 0.000 2.780 84 K HA 0.000 4.320 4.320 0.000 0.000 0.191 84 K CA 0.000 56.310 56.287 0.039 0.000 0.838 84 K CB 0.000 32.517 32.500 0.029 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543