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 1l0s_1_A DATA FIRST_RESID 3 DATA SEQUENCE ScTNTNSQLS ANSKcEKSTL TNcXVDKSEV FGTTcTGSRF DGVTITTSTS DATA SEQUENCE TGSRISGPGc KISTcIITGG VPAPSAAcKI SGcTFSAN 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.614 174.600 0.023 0.000 1.055 3 S CA 0.000 58.216 58.200 0.026 0.000 1.107 3 S CB 0.000 63.224 63.200 0.039 0.000 0.593 4 c N 3.462 122.071 118.600 0.013 0.000 2.264 4 c HA 0.744 5.314 4.570 -0.000 0.000 0.324 4 c C 0.459 174.553 174.090 0.007 0.000 1.267 4 c CA 0.259 56.593 56.329 0.008 0.000 1.618 4 c CB -0.240 42.268 42.510 -0.003 0.000 2.278 4 c HN 0.592 nan 8.230 nan 0.000 0.499 5 T N 5.467 120.026 114.554 0.009 0.000 2.723 5 T HA 0.198 4.548 4.350 -0.000 0.000 0.297 5 T C -0.203 174.498 174.700 0.001 0.000 0.925 5 T CA 0.261 62.365 62.100 0.006 0.000 1.030 5 T CB -0.140 68.734 68.868 0.009 0.000 0.905 5 T HN 0.795 nan 8.240 nan 0.000 0.502 6 N N 2.485 121.183 118.700 -0.003 0.000 2.443 6 N HA 0.321 5.061 4.740 -0.000 0.000 0.269 6 N C -1.184 174.319 175.510 -0.011 0.000 0.985 6 N CA -0.485 52.559 53.050 -0.009 0.000 0.921 6 N CB 1.199 39.679 38.487 -0.011 0.000 1.195 6 N HN 0.287 nan 8.380 nan 0.000 0.492 7 T N 3.336 117.881 114.554 -0.015 0.000 2.833 7 T HA 0.348 4.698 4.350 -0.000 0.000 0.297 7 T C -0.354 174.333 174.700 -0.022 0.000 1.015 7 T CA -0.598 61.493 62.100 -0.015 0.000 0.963 7 T CB -0.223 68.638 68.868 -0.013 0.000 0.955 7 T HN 0.746 nan 8.240 nan 0.000 0.449 8 N N 1.535 120.223 118.700 -0.020 0.000 2.727 8 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 8 N C -0.534 174.957 175.510 -0.032 0.000 1.048 8 N CA 0.223 53.259 53.050 -0.024 0.000 0.714 8 N CB -0.501 37.972 38.487 -0.023 0.000 0.959 8 N HN 0.398 nan 8.380 nan 0.000 0.544 9 S N 0.183 115.863 115.700 -0.033 0.000 2.599 9 S HA 0.522 4.992 4.470 -0.000 0.000 0.294 9 S C -0.530 174.049 174.600 -0.035 0.000 1.094 9 S CA -0.766 57.408 58.200 -0.043 0.000 0.931 9 S CB 2.614 65.783 63.200 -0.051 0.000 1.093 9 S HN 0.160 nan 8.310 nan 0.000 0.488 10 Q N 1.176 120.953 119.800 -0.039 0.000 2.323 10 Q HA 0.593 4.933 4.340 -0.000 0.000 0.271 10 Q C -1.743 174.241 176.000 -0.026 0.000 1.048 10 Q CA -0.687 55.099 55.803 -0.028 0.000 0.792 10 Q CB 1.853 30.576 28.738 -0.025 0.000 1.280 10 Q HN 0.384 nan 8.270 nan 0.000 0.441 11 L N 0.817 122.030 121.223 -0.017 0.000 2.333 11 L HA 0.516 4.856 4.340 -0.000 0.000 0.269 11 L C 0.095 176.961 176.870 -0.006 0.000 1.010 11 L CA -0.709 54.126 54.840 -0.009 0.000 0.818 11 L CB 1.815 43.870 42.059 -0.007 0.000 1.306 11 L HN 0.591 nan 8.230 nan 0.000 0.430 12 S N 0.235 115.935 115.700 -0.001 0.000 2.549 12 S HA 0.346 4.816 4.470 -0.000 0.000 0.283 12 S C 1.309 175.906 174.600 -0.004 0.000 1.320 12 S CA -0.161 58.038 58.200 -0.002 0.000 1.058 12 S CB 1.143 64.344 63.200 0.002 0.000 0.882 12 S HN 0.818 nan 8.310 nan 0.000 0.498 13 A N 2.763 125.581 122.820 -0.004 0.000 2.093 13 A HA -0.220 4.100 4.320 -0.000 0.000 0.222 13 A C 2.042 179.624 177.584 -0.004 0.000 1.162 13 A CA 1.738 53.772 52.037 -0.004 0.000 0.655 13 A CB -0.924 18.074 19.000 -0.003 0.000 0.805 13 A HN 0.986 nan 8.150 nan 0.000 0.461 14 N N -0.602 118.096 118.700 -0.003 0.000 2.412 14 N HA 0.029 4.769 4.740 -0.000 0.000 0.184 14 N C 0.224 175.730 175.510 -0.008 0.000 1.101 14 N CA 0.436 53.483 53.050 -0.003 0.000 0.881 14 N CB -0.124 38.363 38.487 -0.001 0.000 0.969 14 N HN 0.245 nan 8.380 nan 0.000 0.459 15 S N 0.808 116.501 115.700 -0.011 0.000 2.603 15 S HA 0.277 4.747 4.470 -0.000 0.000 0.268 15 S C 0.118 174.691 174.600 -0.044 0.000 1.317 15 S CA -0.325 57.861 58.200 -0.024 0.000 1.012 15 S CB 1.001 64.195 63.200 -0.010 0.000 0.926 15 S HN 0.105 nan 8.310 nan 0.000 0.539 16 K N 1.170 121.516 120.400 -0.089 0.000 2.345 16 K HA 0.462 4.782 4.320 -0.000 0.000 0.255 16 K C -1.118 175.340 176.600 -0.236 0.000 0.934 16 K CA -0.413 55.790 56.287 -0.141 0.000 0.801 16 K CB 1.474 33.881 32.500 -0.155 0.000 1.137 16 K HN 0.618 nan 8.250 nan 0.000 0.424 17 c N 2.644 121.137 118.600 -0.179 0.000 2.381 17 c HA 0.540 5.110 4.570 -0.000 0.000 0.328 17 c C -0.961 173.051 174.090 -0.130 0.000 1.190 17 c CA -0.369 55.855 56.329 -0.174 0.000 1.369 17 c CB 0.213 42.680 42.510 -0.072 0.000 2.029 17 c HN 0.884 nan 8.230 nan 0.000 0.448 18 E N 3.228 123.332 120.200 -0.159 0.000 2.256 18 E HA 0.462 4.812 4.350 -0.000 0.000 0.268 18 E C -0.546 176.109 176.600 0.091 0.000 0.877 18 E CA -0.268 56.150 56.400 0.030 0.000 0.757 18 E CB 0.851 30.689 29.700 0.230 0.000 1.183 18 E HN 0.518 nan 8.360 nan 0.000 0.418 19 K N 1.345 121.794 120.400 0.082 0.000 3.278 19 K HA -0.121 4.199 4.320 -0.000 0.000 0.270 19 K C -0.985 175.655 176.600 0.067 0.000 0.955 19 K CA 0.910 57.244 56.287 0.077 0.000 0.723 19 K CB -1.985 30.575 32.500 0.099 0.000 1.382 19 K HN 0.504 nan 8.250 nan 0.000 0.461 20 S N -0.775 114.952 115.700 0.045 0.000 2.651 20 S HA 0.558 5.028 4.470 -0.000 0.000 0.279 20 S C -0.374 174.247 174.600 0.035 0.000 1.148 20 S CA -0.740 57.487 58.200 0.045 0.000 0.837 20 S CB 2.443 65.667 63.200 0.040 0.000 1.138 20 S HN 0.150 nan 8.310 nan 0.000 0.478 21 T N 2.621 117.199 114.554 0.040 0.000 2.812 21 T HA 0.555 4.905 4.350 -0.000 0.000 0.282 21 T C -1.300 173.412 174.700 0.020 0.000 0.990 21 T CA -0.559 61.557 62.100 0.025 0.000 0.960 21 T CB 0.529 69.411 68.868 0.023 0.000 0.948 21 T HN 0.252 nan 8.240 nan 0.000 0.438 22 L N 3.828 125.051 121.223 0.001 0.000 2.319 22 L HA 0.515 4.855 4.340 -0.000 0.000 0.281 22 L C 0.069 176.919 176.870 -0.033 0.000 1.005 22 L CA -0.463 54.362 54.840 -0.024 0.000 0.828 22 L CB 1.248 43.289 42.059 -0.030 0.000 1.227 22 L HN 0.656 nan 8.230 nan 0.000 0.415 23 T N 2.289 116.816 114.554 -0.045 0.000 2.892 23 T HA 0.199 4.549 4.350 -0.000 0.000 0.311 23 T C 0.494 175.161 174.700 -0.055 0.000 1.033 23 T CA -0.375 61.702 62.100 -0.039 0.000 0.991 23 T CB 0.442 69.294 68.868 -0.026 0.000 0.981 23 T HN 0.653 nan 8.240 nan 0.000 0.457 24 N N 1.647 120.315 118.700 -0.052 0.000 2.725 24 N HA -0.176 4.564 4.740 -0.000 0.000 0.251 24 N C -0.518 174.939 175.510 -0.088 0.000 1.031 24 N CA 0.504 53.520 53.050 -0.057 0.000 0.720 24 N CB -1.596 36.863 38.487 -0.046 0.000 0.930 24 N HN 0.625 nan 8.380 nan 0.000 0.543 28 D N 3.938 124.380 120.400 0.070 0.000 2.492 28 D HA 0.608 5.248 4.640 -0.000 0.000 0.248 28 D C -0.044 176.275 176.300 0.032 0.000 1.101 28 D CA -0.512 53.510 54.000 0.036 0.000 0.840 28 D CB 1.624 42.438 40.800 0.023 0.000 1.209 28 D HN 0.696 nan 8.370 nan 0.000 0.524 29 K N 1.607 122.015 120.400 0.014 0.000 4.007 29 K HA -0.157 4.163 4.320 -0.000 0.000 0.279 29 K C -1.603 174.996 176.600 -0.001 0.000 0.919 29 K CA 0.715 57.004 56.287 0.003 0.000 0.800 29 K CB -1.560 30.941 32.500 0.001 0.000 1.572 29 K HN 0.265 nan 8.250 nan 0.000 0.443 30 S N 1.278 116.974 115.700 -0.006 0.000 2.579 30 S HA 0.500 4.970 4.470 -0.000 0.000 0.272 30 S C -1.458 173.092 174.600 -0.083 0.000 1.141 30 S CA -0.974 57.206 58.200 -0.033 0.000 0.843 30 S CB 1.792 64.998 63.200 0.009 0.000 1.122 30 S HN 0.332 nan 8.310 nan 0.000 0.468 31 E N 1.449 121.570 120.200 -0.132 0.000 2.141 31 E HA 0.478 4.828 4.350 -0.000 0.000 0.259 31 E C -1.388 174.994 176.600 -0.363 0.000 0.883 31 E CA -0.306 55.941 56.400 -0.256 0.000 0.744 31 E CB 1.604 31.264 29.700 -0.067 0.000 1.150 31 E HN 0.305 nan 8.360 nan 0.000 0.420 32 V N 5.746 125.375 119.914 -0.475 0.000 2.357 32 V HA 0.576 4.696 4.120 -0.000 0.000 0.284 32 V C -1.493 174.317 176.094 -0.473 0.000 1.018 32 V CA -0.400 61.704 62.300 -0.327 0.000 0.841 32 V CB 0.137 31.911 31.823 -0.081 0.000 0.991 32 V HN 0.484 nan 8.190 nan 0.000 0.437 33 F N 4.249 124.198 119.950 -0.002 0.000 2.507 33 F HA 0.685 5.212 4.527 0.000 0.000 0.325 33 F C 1.133 176.940 175.800 0.012 0.000 1.116 33 F CA -0.298 57.706 58.000 0.006 0.000 0.930 33 F CB 1.939 40.937 39.000 -0.004 0.000 1.146 33 F HN 0.768 nan 8.300 nan 0.000 0.447 34 G N 2.239 111.159 108.800 0.199 0.000 2.412 34 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.297 34 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.297 34 G C -0.156 174.802 174.900 0.097 0.000 0.965 34 G CA 0.596 45.770 45.100 0.123 0.000 1.134 34 G HN 0.696 nan 8.290 nan 0.000 0.511 35 T N -0.324 114.285 114.554 0.091 0.000 2.916 35 T HA 0.688 5.038 4.350 -0.000 0.000 0.292 35 T C -0.015 174.742 174.700 0.095 0.000 1.055 35 T CA -0.247 61.909 62.100 0.093 0.000 1.009 35 T CB 1.967 70.896 68.868 0.101 0.000 1.118 35 T HN 0.153 nan 8.240 nan 0.000 0.497 36 T N 1.490 116.104 114.554 0.100 0.000 2.786 36 T HA 0.454 4.804 4.350 -0.000 0.000 0.283 36 T C -0.758 174.005 174.700 0.105 0.000 0.992 36 T CA -0.390 61.759 62.100 0.081 0.000 0.954 36 T CB 0.495 69.397 68.868 0.057 0.000 0.934 36 T HN 0.707 nan 8.240 nan 0.000 0.440 37 c N 4.204 122.849 118.600 0.076 0.000 2.322 37 c HA 0.776 5.346 4.570 -0.000 0.000 0.324 37 c C -0.089 173.977 174.090 -0.039 0.000 1.284 37 c CA -0.124 56.218 56.329 0.021 0.000 1.606 37 c CB -0.332 42.144 42.510 -0.057 0.000 2.251 37 c HN 0.925 nan 8.230 nan 0.000 0.502 38 T N 3.625 118.150 114.554 -0.049 0.000 2.890 38 T HA 0.530 4.880 4.350 -0.000 0.000 0.295 38 T C 0.536 175.195 174.700 -0.068 0.000 0.993 38 T CA 0.528 62.600 62.100 -0.048 0.000 0.979 38 T CB 1.210 70.069 68.868 -0.016 0.000 0.967 38 T HN 1.553 nan 8.240 nan 0.000 0.441 39 G N 3.008 111.759 108.800 -0.082 0.000 2.421 39 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.300 39 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.300 39 G C 0.157 174.997 174.900 -0.100 0.000 0.974 39 G CA 0.435 45.487 45.100 -0.080 0.000 1.062 39 G HN 0.721 nan 8.290 nan 0.000 0.514 40 S N -1.176 114.414 115.700 -0.184 0.000 2.677 40 S HA 0.804 5.274 4.470 -0.000 0.000 0.304 40 S C 0.215 174.620 174.600 -0.326 0.000 1.108 40 S CA -0.920 57.145 58.200 -0.225 0.000 0.944 40 S CB 1.756 64.794 63.200 -0.269 0.000 1.127 40 S HN 0.473 nan 8.310 nan 0.000 0.511 41 R N 0.789 121.152 120.500 -0.227 0.000 2.439 41 R HA 0.453 4.793 4.340 -0.000 0.000 0.310 41 R C -1.703 174.598 176.300 0.002 0.000 0.955 41 R CA -0.373 55.632 56.100 -0.159 0.000 0.853 41 R CB 0.894 31.166 30.300 -0.047 0.000 1.171 41 R HN 0.358 nan 8.270 nan 0.000 0.449 42 F N 1.638 121.578 119.950 -0.016 0.000 2.388 42 F HA 0.227 4.754 4.527 0.000 0.000 0.358 42 F C 0.171 175.950 175.800 -0.036 0.000 1.122 42 F CA -1.702 56.282 58.000 -0.027 0.000 1.056 42 F CB 1.344 40.329 39.000 -0.026 0.000 1.155 42 F HN 0.378 nan 8.300 nan 0.000 0.461 43 D N 2.043 122.530 120.400 0.146 0.000 2.440 43 D HA 0.455 5.095 4.640 -0.000 0.000 0.252 43 D C 0.459 176.763 176.300 0.007 0.000 1.180 43 D CA -0.153 53.879 54.000 0.053 0.000 0.894 43 D CB 0.863 41.678 40.800 0.024 0.000 1.111 43 D HN 0.820 nan 8.370 nan 0.000 0.544 44 G N 2.659 111.460 108.800 0.002 0.000 2.370 44 G HA2 0.024 3.984 3.960 -0.000 0.000 0.295 44 G HA3 0.024 3.984 3.960 -0.000 0.000 0.295 44 G C 0.021 174.888 174.900 -0.054 0.000 1.045 44 G CA 0.396 45.481 45.100 -0.024 0.000 1.199 44 G HN 1.227 nan 8.290 nan 0.000 0.513 45 V N -2.923 116.947 119.914 -0.073 0.000 3.114 45 V HA 0.971 5.091 4.120 -0.000 0.000 0.308 45 V C -0.083 175.928 176.094 -0.139 0.000 1.168 45 V CA -0.532 61.690 62.300 -0.131 0.000 1.015 45 V CB 2.391 34.081 31.823 -0.221 0.000 1.050 45 V HN 0.633 nan 8.190 nan 0.000 0.433 46 T N 4.787 119.271 114.554 -0.116 0.000 2.912 46 T HA 0.587 4.937 4.350 -0.000 0.000 0.326 46 T C -0.605 174.048 174.700 -0.078 0.000 1.080 46 T CA 0.097 62.159 62.100 -0.063 0.000 1.000 46 T CB 0.567 69.443 68.868 0.014 0.000 1.008 46 T HN 0.825 nan 8.240 nan 0.000 0.473 47 I N 3.128 123.614 120.570 -0.140 0.000 2.406 47 I HA 0.536 4.706 4.170 -0.000 0.000 0.290 47 I C -0.689 175.431 176.117 0.004 0.000 0.999 47 I CA -0.213 61.010 61.300 -0.129 0.000 1.124 47 I CB 1.322 39.113 38.000 -0.350 0.000 1.289 47 I HN 0.466 nan 8.210 nan 0.000 0.441 48 T N 3.824 118.409 114.554 0.053 0.000 2.861 48 T HA 0.279 4.629 4.350 -0.000 0.000 0.287 48 T C -0.188 174.554 174.700 0.070 0.000 1.003 48 T CA -0.319 61.846 62.100 0.109 0.000 0.977 48 T CB 1.509 70.439 68.868 0.103 0.000 0.996 48 T HN 0.708 nan 8.240 nan 0.000 0.448 49 T N 2.121 116.724 114.554 0.082 0.000 3.720 49 T HA -0.145 4.205 4.350 -0.000 0.000 0.381 49 T C 0.231 174.960 174.700 0.049 0.000 0.763 49 T CA 0.864 62.999 62.100 0.059 0.000 1.957 49 T CB -1.364 67.528 68.868 0.041 0.000 1.767 49 T HN 0.658 nan 8.240 nan 0.000 0.743 50 S N -0.599 115.135 115.700 0.057 0.000 2.740 50 S HA 0.827 5.297 4.470 -0.000 0.000 0.300 50 S C -0.029 174.617 174.600 0.076 0.000 1.147 50 S CA -0.950 57.283 58.200 0.056 0.000 0.871 50 S CB 2.450 65.680 63.200 0.050 0.000 1.173 50 S HN 0.352 nan 8.310 nan 0.000 0.510 51 T N 1.429 116.031 114.554 0.081 0.000 2.928 51 T HA 0.594 4.944 4.350 -0.000 0.000 0.296 51 T C -1.137 173.635 174.700 0.120 0.000 1.000 51 T CA -0.435 61.721 62.100 0.093 0.000 0.989 51 T CB 1.589 70.491 68.868 0.057 0.000 1.005 51 T HN 0.409 nan 8.240 nan 0.000 0.442 52 S N 2.234 118.033 115.700 0.165 0.000 2.519 52 S HA 0.686 5.156 4.470 -0.000 0.000 0.309 52 S C -0.783 173.871 174.600 0.090 0.000 1.100 52 S CA -0.430 57.881 58.200 0.185 0.000 1.059 52 S CB 0.788 64.220 63.200 0.386 0.000 1.008 52 S HN 0.635 nan 8.310 nan 0.000 0.478 53 T N 3.364 117.956 114.554 0.064 0.000 2.840 53 T HA 0.581 4.931 4.350 -0.000 0.000 0.287 53 T C 0.624 175.337 174.700 0.022 0.000 0.991 53 T CA 0.179 62.295 62.100 0.027 0.000 0.964 53 T CB 1.165 70.045 68.868 0.020 0.000 0.954 53 T HN 1.295 nan 8.240 nan 0.000 0.438 54 G N 3.102 111.902 108.800 0.000 0.000 2.395 54 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.300 54 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.300 54 G C 0.108 175.023 174.900 0.024 0.000 0.998 54 G CA 0.313 45.413 45.100 0.000 0.000 1.046 54 G HN 0.720 nan 8.290 nan 0.000 0.513 55 S N -1.040 114.684 115.700 0.041 0.000 2.599 55 S HA 0.760 5.230 4.470 -0.000 0.000 0.294 55 S C 0.125 174.786 174.600 0.102 0.000 1.094 55 S CA -0.929 57.330 58.200 0.098 0.000 0.931 55 S CB 1.876 65.177 63.200 0.168 0.000 1.093 55 S HN 0.479 nan 8.310 nan 0.000 0.488 56 R N 1.562 122.139 120.500 0.129 0.000 2.393 56 R HA 0.571 4.911 4.340 -0.000 0.000 0.315 56 R C -1.120 175.260 176.300 0.134 0.000 0.952 56 R CA -0.363 55.799 56.100 0.103 0.000 0.842 56 R CB 1.429 31.763 30.300 0.057 0.000 1.163 56 R HN 0.560 nan 8.270 nan 0.000 0.450 57 I N 1.863 122.514 120.570 0.136 0.000 2.466 57 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 57 I C -1.124 174.935 176.117 -0.097 0.000 1.026 57 I CA -0.271 60.995 61.300 -0.056 0.000 1.078 57 I CB 1.883 39.905 38.000 0.036 0.000 1.249 57 I HN 0.567 nan 8.210 nan 0.000 0.429 58 S N 4.376 119.941 115.700 -0.226 0.000 2.568 58 S HA 0.737 5.207 4.470 -0.000 0.000 0.293 58 S C 0.222 174.715 174.600 -0.178 0.000 1.089 58 S CA -0.457 57.656 58.200 -0.144 0.000 0.945 58 S CB 1.908 65.054 63.200 -0.090 0.000 1.077 58 S HN 0.840 nan 8.310 nan 0.000 0.485 59 G N 1.640 110.372 108.800 -0.113 0.000 2.968 59 G HA2 0.307 4.267 3.960 -0.000 0.000 0.206 59 G HA3 0.307 4.267 3.960 -0.000 0.000 0.206 59 G C -1.415 173.446 174.900 -0.066 0.000 2.051 59 G CA -0.338 44.704 45.100 -0.097 0.000 0.773 59 G HN 0.589 nan 8.290 nan 0.000 0.741 60 P HA 0.109 nan 4.420 nan 0.000 0.237 60 P C 0.989 178.267 177.300 -0.038 0.000 1.178 60 P CA 1.129 64.206 63.100 -0.038 0.000 0.766 60 P CB 0.067 31.753 31.700 -0.025 0.000 0.876 61 G N -0.112 108.664 108.800 -0.040 0.000 3.609 61 G HA2 0.080 4.040 3.960 -0.000 0.000 0.280 61 G HA3 0.080 4.040 3.960 -0.000 0.000 0.280 61 G C 0.008 174.883 174.900 -0.042 0.000 1.155 61 G CA -0.243 44.838 45.100 -0.032 0.000 0.876 61 G HN 0.380 nan 8.290 nan 0.000 0.535 62 c N 1.380 119.940 118.600 -0.066 0.000 2.576 62 c HA 0.609 5.179 4.570 -0.000 0.000 0.401 62 c C 0.181 174.233 174.090 -0.063 0.000 1.314 62 c CA -0.698 55.579 56.329 -0.087 0.000 1.855 62 c CB -0.753 41.662 42.510 -0.158 0.000 2.537 62 c HN 0.406 nan 8.230 nan 0.000 0.578 63 K N 6.606 126.987 120.400 -0.031 0.000 2.463 63 K HA 0.668 4.988 4.320 -0.000 0.000 0.255 63 K C -1.060 175.550 176.600 0.016 0.000 0.942 63 K CA -0.260 56.021 56.287 -0.011 0.000 0.814 63 K CB 1.626 34.127 32.500 0.002 0.000 1.122 63 K HN 0.633 nan 8.250 nan 0.000 0.425 64 I N 1.371 121.946 120.570 0.009 0.000 2.498 64 I HA 0.274 4.443 4.170 -0.000 0.000 0.290 64 I C -0.687 175.445 176.117 0.025 0.000 1.032 64 I CA -0.725 60.598 61.300 0.038 0.000 1.073 64 I CB 2.206 40.236 38.000 0.050 0.000 1.251 64 I HN 0.495 nan 8.210 nan 0.000 0.426 65 S N 3.776 119.494 115.700 0.030 0.000 2.647 65 S HA 0.317 4.787 4.470 -0.000 0.000 0.300 65 S C -0.106 174.506 174.600 0.021 0.000 1.129 65 S CA -0.248 57.967 58.200 0.024 0.000 1.029 65 S CB 1.150 64.361 63.200 0.017 0.000 1.007 65 S HN 0.857 nan 8.310 nan 0.000 0.484 66 T N 3.508 118.076 114.554 0.023 0.000 3.110 66 T HA -0.177 4.173 4.350 -0.000 0.000 0.445 66 T C -0.075 174.632 174.700 0.013 0.000 0.772 66 T CA 1.063 63.174 62.100 0.019 0.000 2.271 66 T CB -2.366 66.510 68.868 0.013 0.000 1.657 66 T HN 0.720 nan 8.240 nan 0.000 0.594 67 c N 3.961 122.571 118.600 0.016 0.000 3.080 67 c HA 0.813 5.383 4.570 -0.000 0.000 0.307 67 c C 0.211 174.307 174.090 0.010 0.000 1.311 67 c CA -1.143 55.188 56.329 0.003 0.000 1.533 67 c CB 1.975 44.482 42.510 -0.004 0.000 1.970 67 c HN 0.817 nan 8.230 nan 0.000 0.467 68 I N 2.847 123.413 120.570 -0.008 0.000 2.418 68 I HA 0.444 4.614 4.170 -0.000 0.000 0.287 68 I C -0.979 175.126 176.117 -0.019 0.000 1.008 68 I CA -0.217 61.085 61.300 0.003 0.000 1.104 68 I CB 1.113 39.112 38.000 -0.001 0.000 1.264 68 I HN 0.363 nan 8.210 nan 0.000 0.438 69 I N 5.257 125.833 120.570 0.010 0.000 2.389 69 I HA 0.406 4.576 4.170 -0.000 0.000 0.288 69 I C -0.203 175.927 176.117 0.022 0.000 0.999 69 I CA -0.326 60.969 61.300 -0.010 0.000 1.129 69 I CB 1.608 39.640 38.000 0.053 0.000 1.288 69 I HN 0.470 nan 8.210 nan 0.000 0.444 70 T N 3.063 117.614 114.554 -0.005 0.000 2.879 70 T HA 0.497 4.847 4.350 -0.000 0.000 0.290 70 T C 0.709 175.414 174.700 0.009 0.000 0.993 70 T CA -0.406 61.699 62.100 0.009 0.000 0.975 70 T CB 1.779 70.647 68.868 -0.001 0.000 0.981 70 T HN 0.982 nan 8.240 nan 0.000 0.439 71 G N 1.645 110.460 108.800 0.024 0.000 2.379 71 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.297 71 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.297 71 G C 1.235 176.158 174.900 0.038 0.000 1.004 71 G CA 0.806 45.922 45.100 0.027 0.000 0.921 71 G HN 1.970 nan 8.290 nan 0.000 0.511 72 G N -2.932 105.907 108.800 0.064 0.000 2.225 72 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.254 72 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.254 72 G C 0.777 175.678 174.900 0.002 0.000 0.988 72 G CA 0.978 46.139 45.100 0.100 0.000 0.625 72 G HN 2.047 nan 8.290 nan 0.000 0.527 73 V N 3.580 123.464 119.914 -0.051 0.000 2.370 73 V HA 0.682 4.802 4.120 -0.000 0.000 0.279 73 V C -1.987 174.000 176.094 -0.179 0.000 1.029 73 V CA -1.976 60.253 62.300 -0.118 0.000 0.870 73 V CB 1.750 33.535 31.823 -0.062 0.000 0.984 73 V HN 0.184 nan 8.190 nan 0.000 0.451 74 P HA 0.299 nan 4.420 nan 0.000 0.282 74 P C -0.478 176.730 177.300 -0.153 0.000 1.262 74 P CA -0.154 62.776 63.100 -0.282 0.000 0.773 74 P CB 1.400 32.832 31.700 -0.446 0.000 0.879 75 A N 6.377 129.136 122.820 -0.101 0.000 2.477 75 A HA 0.377 4.697 4.320 -0.000 0.000 0.246 75 A C -1.926 175.624 177.584 -0.057 0.000 1.078 75 A CA -1.167 50.832 52.037 -0.064 0.000 0.770 75 A CB -1.243 17.732 19.000 -0.041 0.000 1.011 75 A HN 0.414 nan 8.150 nan 0.000 0.494 76 P HA 0.218 nan 4.420 nan 0.000 0.266 76 P C -0.516 176.768 177.300 -0.026 0.000 1.215 76 P CA 0.580 63.660 63.100 -0.034 0.000 0.763 76 P CB 0.764 32.449 31.700 -0.026 0.000 0.806 77 S N 2.302 117.987 115.700 -0.024 0.000 2.592 77 S HA 0.526 4.996 4.470 -0.000 0.000 0.275 77 S C 0.830 175.423 174.600 -0.012 0.000 1.169 77 S CA -0.178 58.012 58.200 -0.016 0.000 0.958 77 S CB 0.923 64.113 63.200 -0.016 0.000 1.095 77 S HN 0.293 nan 8.310 nan 0.000 0.471 78 A N 3.652 126.467 122.820 -0.008 0.000 2.070 78 A HA 0.277 4.597 4.320 -0.000 0.000 0.220 78 A C 1.902 179.483 177.584 -0.004 0.000 1.159 78 A CA 1.642 53.675 52.037 -0.006 0.000 0.656 78 A CB -0.649 18.348 19.000 -0.004 0.000 0.800 78 A HN 1.364 nan 8.150 nan 0.000 0.453 79 A N -1.822 120.996 122.820 -0.004 0.000 2.267 79 A HA 0.225 4.545 4.320 -0.000 0.000 0.213 79 A C 1.085 178.669 177.584 0.000 0.000 1.192 79 A CA 0.518 52.554 52.037 -0.001 0.000 0.851 79 A CB -0.800 18.200 19.000 -0.000 0.000 0.881 79 A HN 0.652 nan 8.150 nan 0.000 0.494 80 c N 1.853 120.451 118.600 -0.004 0.000 2.442 80 c HA 0.617 5.187 4.570 -0.000 0.000 0.362 80 c C -0.348 173.743 174.090 0.002 0.000 1.242 80 c CA -0.692 55.635 56.329 -0.003 0.000 1.741 80 c CB -1.378 41.121 42.510 -0.018 0.000 2.378 80 c HN 0.338 nan 8.230 nan 0.000 0.549 81 K N 6.208 126.615 120.400 0.012 0.000 2.339 81 K HA 0.709 5.029 4.320 -0.000 0.000 0.264 81 K C -0.653 175.970 176.600 0.038 0.000 0.986 81 K CA 0.069 56.367 56.287 0.019 0.000 0.866 81 K CB 1.039 33.548 32.500 0.015 0.000 1.103 81 K HN 0.667 nan 8.250 nan 0.000 0.441 82 I N 0.793 121.394 120.570 0.052 0.000 2.569 82 I HA 0.465 4.635 4.170 -0.000 0.000 0.296 82 I C -0.583 175.583 176.117 0.081 0.000 1.028 82 I CA -0.835 60.523 61.300 0.097 0.000 1.082 82 I CB 2.287 40.380 38.000 0.155 0.000 1.264 82 I HN 0.425 nan 8.210 nan 0.000 0.429 83 S N 3.186 118.930 115.700 0.074 0.000 2.614 83 S HA 0.587 5.057 4.470 -0.000 0.000 0.275 83 S C 0.135 174.749 174.600 0.023 0.000 1.161 83 S CA 0.183 58.409 58.200 0.044 0.000 0.969 83 S CB 1.422 64.638 63.200 0.025 0.000 1.059 83 S HN 1.174 nan 8.310 nan 0.000 0.482 84 G N 2.886 111.697 108.800 0.017 0.000 2.323 84 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.292 84 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.292 84 G C 0.244 175.110 174.900 -0.057 0.000 1.040 84 G CA 0.300 45.392 45.100 -0.012 0.000 0.942 84 G HN 0.953 nan 8.290 nan 0.000 0.506 85 c N -0.091 118.469 118.600 -0.067 0.000 2.529 85 c HA 0.951 5.521 4.570 -0.000 0.000 0.329 85 c C 0.493 174.397 174.090 -0.310 0.000 1.194 85 c CA 0.038 56.203 56.329 -0.273 0.000 1.779 85 c CB 1.760 44.011 42.510 -0.432 0.000 2.322 85 c HN 0.965 nan 8.230 nan 0.000 0.500 86 T N -0.087 114.170 114.554 -0.495 0.000 2.881 86 T HA 0.736 5.086 4.350 -0.000 0.000 0.291 86 T C -0.967 173.464 174.700 -0.449 0.000 0.990 86 T CA -0.269 61.662 62.100 -0.281 0.000 0.976 86 T CB 0.561 69.355 68.868 -0.125 0.000 0.970 86 T HN 0.360 nan 8.240 nan 0.000 0.438 87 F N 1.188 121.152 119.950 0.024 0.000 2.541 87 F HA 0.869 5.396 4.527 -0.000 0.000 0.331 87 F C 0.854 176.670 175.800 0.027 0.000 1.057 87 F CA -0.818 57.201 58.000 0.033 0.000 0.975 87 F CB 2.215 41.234 39.000 0.033 0.000 1.246 87 F HN 0.786 nan 8.300 nan 0.000 0.484 88 S N 0.016 115.852 115.700 0.226 0.000 2.587 88 S HA 0.763 5.233 4.470 -0.000 0.000 0.269 88 S C -1.361 173.305 174.600 0.110 0.000 1.154 88 S CA -0.599 57.677 58.200 0.128 0.000 0.824 88 S CB 0.969 64.214 63.200 0.076 0.000 1.118 88 S HN 0.989 nan 8.310 nan 0.000 0.462 89 A N 2.335 125.197 122.820 0.071 0.000 2.371 89 A HA 0.651 4.971 4.320 -0.000 0.000 0.257 89 A C 0.124 177.732 177.584 0.040 0.000 1.089 89 A CA -0.124 51.944 52.037 0.052 0.000 0.794 89 A CB -0.076 18.945 19.000 0.034 0.000 1.029 89 A HN 0.822 nan 8.150 nan 0.000 0.488 90 N N 0.000 118.717 118.700 0.029 0.000 1.763 90 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 90 N CA 0.000 53.057 53.050 0.012 0.000 0.885 90 N CB 0.000 38.488 38.487 0.002 0.000 1.341 90 N HN 0.000 nan 8.380 nan 0.000 0.667