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 2q4p_1_B DATA FIRST_RESID 22 DATA SEQUENCE PFRFSPEPTL EDIRRLHAEF AAERDWEQFH QPRNLLLALV GEVGELAELF DATA SEQUENCE QWKSDTEPGP QAWPPKERAA LQEELSDVLI YLVALAARCH VDLPQAVISK DATA SEQUENCE XDTNRQRYP 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 22 P HA 0.000 nan 4.420 nan 0.000 0.216 22 P C 0.000 177.318 177.300 0.030 0.000 1.155 22 P CA 0.000 63.118 63.100 0.029 0.000 0.800 22 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 23 F N 3.907 123.838 119.950 -0.031 0.000 2.547 23 F HA 0.050 4.577 4.527 0.000 0.000 0.386 23 F C -0.109 175.675 175.800 -0.027 0.000 1.031 23 F CA 0.655 58.642 58.000 -0.022 0.000 1.255 23 F CB 0.576 39.561 39.000 -0.025 0.000 0.947 23 F HN 0.210 nan 8.300 nan 0.000 0.574 24 R N 6.253 126.329 120.500 -0.707 0.000 2.686 24 R HA 0.383 4.723 4.340 0.000 0.000 0.286 24 R C -0.561 175.375 176.300 -0.606 0.000 0.969 24 R CA -0.805 54.811 56.100 -0.806 0.000 0.898 24 R CB 1.166 31.291 30.300 -0.292 0.000 1.183 24 R HN 0.496 nan 8.270 nan 0.000 0.456 25 F N 0.367 119.934 119.950 -0.638 0.000 2.173 25 F HA 0.395 4.922 4.527 0.000 0.000 0.219 25 F C 0.926 176.635 175.800 -0.153 0.000 0.794 25 F CA -0.844 57.012 58.000 -0.241 0.000 1.131 25 F CB 0.227 39.133 39.000 -0.156 0.000 2.087 25 F HN 0.248 nan 8.300 nan 0.000 0.628 26 S N 0.808 116.607 115.700 0.164 0.000 2.542 26 S HA 0.349 4.819 4.470 0.000 0.000 0.293 26 S C -1.905 172.729 174.600 0.056 0.000 1.089 26 S CA -0.938 57.296 58.200 0.057 0.000 0.961 26 S CB 2.051 65.263 63.200 0.020 0.000 1.062 26 S HN 0.246 nan 8.310 nan 0.000 0.483 27 P HA -0.018 nan 4.420 nan 0.000 0.234 27 P C -0.246 177.061 177.300 0.012 0.000 1.167 27 P CA 0.737 63.844 63.100 0.012 0.000 0.763 27 P CB -0.053 31.645 31.700 -0.004 0.000 0.835 28 E N -1.194 119.012 120.200 0.010 0.000 2.392 28 E HA 0.352 4.702 4.350 0.000 0.000 0.281 28 E C -3.318 173.277 176.600 -0.007 0.000 1.088 28 E CA -2.185 54.216 56.400 0.000 0.000 0.850 28 E CB 0.597 30.295 29.700 -0.003 0.000 1.267 28 E HN -0.201 nan 8.360 nan 0.000 0.438 29 P HA 0.077 nan 4.420 nan 0.000 0.276 29 P C -0.230 177.060 177.300 -0.017 0.000 1.230 29 P CA -0.035 63.052 63.100 -0.021 0.000 0.776 29 P CB 0.971 32.651 31.700 -0.034 0.000 0.888 30 T N 2.665 117.214 114.554 -0.008 0.000 2.813 30 T HA 0.090 4.440 4.350 0.000 0.000 0.297 30 T C 1.761 176.455 174.700 -0.010 0.000 1.036 30 T CA -0.381 61.718 62.100 -0.002 0.000 1.044 30 T CB 0.206 69.075 68.868 0.001 0.000 0.993 30 T HN 0.307 nan 8.240 nan 0.000 0.535 31 L N 0.853 122.073 121.223 -0.005 0.000 2.353 31 L HA -0.093 4.247 4.340 0.000 0.000 0.220 31 L C 2.466 179.330 176.870 -0.011 0.000 1.133 31 L CA 1.305 56.137 54.840 -0.012 0.000 0.798 31 L CB -0.286 41.771 42.059 -0.003 0.000 0.922 31 L HN 0.665 nan 8.230 nan 0.000 0.445 32 E N 0.159 120.357 120.200 -0.004 0.000 2.102 32 E HA -0.137 4.213 4.350 0.000 0.000 0.190 32 E C 1.547 178.148 176.600 0.002 0.000 0.971 32 E CA 0.902 57.303 56.400 0.002 0.000 0.821 32 E CB 0.106 29.807 29.700 0.003 0.000 0.777 32 E HN 0.222 nan 8.360 nan 0.000 0.460 33 D N 0.527 120.924 120.400 -0.004 0.000 2.137 33 D HA -0.173 4.467 4.640 0.000 0.000 0.193 33 D C 2.032 178.327 176.300 -0.009 0.000 0.993 33 D CA 1.795 55.791 54.000 -0.006 0.000 0.846 33 D CB -0.455 40.337 40.800 -0.012 0.000 0.990 33 D HN 0.224 nan 8.370 nan 0.000 0.448 34 I N 0.489 121.044 120.570 -0.025 0.000 2.143 34 I HA -0.340 3.830 4.170 0.000 0.000 0.245 34 I C 2.632 178.741 176.117 -0.014 0.000 1.068 34 I CA 1.188 62.464 61.300 -0.040 0.000 1.326 34 I CB -0.255 37.704 38.000 -0.069 0.000 1.028 34 I HN 0.053 nan 8.210 nan 0.000 0.412 35 R N 0.688 121.186 120.500 -0.004 0.000 2.133 35 R HA -0.240 4.100 4.340 0.000 0.000 0.247 35 R C 2.407 178.746 176.300 0.064 0.000 1.151 35 R CA 1.904 58.021 56.100 0.029 0.000 0.971 35 R CB -0.141 30.174 30.300 0.025 0.000 0.866 35 R HN 0.301 nan 8.270 nan 0.000 0.447 36 R N 0.001 120.526 120.500 0.040 0.000 2.062 36 R HA -0.030 4.310 4.340 0.000 0.000 0.229 36 R C 2.340 178.669 176.300 0.048 0.000 1.128 36 R CA 0.892 57.019 56.100 0.045 0.000 0.960 36 R CB -0.529 29.788 30.300 0.028 0.000 0.855 36 R HN 0.162 nan 8.270 nan 0.000 0.432 37 L N -0.357 120.883 121.223 0.029 0.000 2.137 37 L HA -0.281 4.059 4.340 0.000 0.000 0.213 37 L C 2.320 179.219 176.870 0.049 0.000 1.085 37 L CA 1.707 56.559 54.840 0.021 0.000 0.760 37 L CB -0.312 41.731 42.059 -0.027 0.000 0.893 37 L HN 0.324 nan 8.230 nan 0.000 0.434 38 H N -1.209 117.840 119.070 -0.035 0.000 2.355 38 H HA 0.020 4.576 4.556 0.000 0.000 0.303 38 H C 2.117 177.480 175.328 0.060 0.000 1.061 38 H CA 1.182 57.213 56.048 -0.028 0.000 1.368 38 H CB 0.070 29.751 29.762 -0.135 0.000 1.412 38 H HN 0.246 nan 8.280 nan 0.000 0.523 39 A N 0.874 123.697 122.820 0.006 0.000 1.933 39 A HA -0.182 4.138 4.320 0.000 0.000 0.218 39 A C 2.301 179.911 177.584 0.044 0.000 1.175 39 A CA 1.873 53.937 52.037 0.044 0.000 0.628 39 A CB -0.441 18.636 19.000 0.127 0.000 0.814 39 A HN 0.565 nan 8.150 nan 0.000 0.444 40 E N -0.488 119.736 120.200 0.040 0.000 2.051 40 E HA -0.149 4.201 4.350 0.000 0.000 0.189 40 E C 1.791 178.417 176.600 0.043 0.000 0.979 40 E CA 1.266 57.694 56.400 0.047 0.000 0.803 40 E CB -0.536 29.195 29.700 0.051 0.000 0.761 40 E HN 0.552 nan 8.360 nan 0.000 0.451 41 F N 0.986 120.861 119.950 -0.125 0.000 2.333 41 F HA -0.010 4.517 4.527 0.000 0.000 0.300 41 F C 1.851 177.560 175.800 -0.152 0.000 1.083 41 F CA 1.548 59.467 58.000 -0.135 0.000 1.395 41 F CB -0.052 38.851 39.000 -0.163 0.000 1.056 41 F HN 0.093 nan 8.300 nan 0.000 0.529 42 A N -0.328 122.356 122.820 -0.228 0.000 2.220 42 A HA 0.429 4.749 4.320 0.000 0.000 0.211 42 A C 2.190 179.864 177.584 0.150 0.000 1.176 42 A CA 0.625 52.568 52.037 -0.157 0.000 0.834 42 A CB -0.969 17.854 19.000 -0.296 0.000 0.868 42 A HN 0.410 nan 8.150 nan 0.000 0.488 43 A N 0.534 123.421 122.820 0.111 0.000 1.855 43 A HA -0.111 4.209 4.320 0.000 0.000 0.215 43 A C 1.708 179.331 177.584 0.065 0.000 1.191 43 A CA 1.532 53.660 52.037 0.151 0.000 0.613 43 A CB -0.377 18.654 19.000 0.053 0.000 0.829 43 A HN 0.357 nan 8.150 nan 0.000 0.442 44 E N -0.046 120.144 120.200 -0.018 0.000 2.478 44 E HA -0.007 4.343 4.350 0.000 0.000 0.198 44 E C 1.097 177.662 176.600 -0.058 0.000 1.046 44 E CA 0.411 56.782 56.400 -0.048 0.000 0.870 44 E CB -0.018 29.639 29.700 -0.071 0.000 0.818 44 E HN 0.569 nan 8.360 nan 0.000 0.527 45 R N 0.163 120.632 120.500 -0.051 0.000 3.139 45 R HA 0.186 4.526 4.340 0.000 0.000 0.218 45 R C 0.070 176.434 176.300 0.107 0.000 1.637 45 R CA -0.798 55.289 56.100 -0.021 0.000 0.971 45 R CB 0.196 30.416 30.300 -0.133 0.000 2.211 45 R HN -0.128 nan 8.270 nan 0.000 0.535 46 D N 0.598 121.058 120.400 0.100 0.000 2.346 46 D HA -0.079 4.561 4.640 0.000 0.000 0.267 46 D C 0.110 176.478 176.300 0.113 0.000 1.320 46 D CA 0.207 54.232 54.000 0.042 0.000 0.951 46 D CB 0.258 40.997 40.800 -0.102 0.000 1.079 46 D HN 0.313 nan 8.370 nan 0.000 0.509 47 W N 4.291 125.618 121.300 0.044 0.000 2.484 47 W HA -0.104 4.556 4.660 0.000 0.000 0.320 47 W C 1.936 178.516 176.519 0.102 0.000 1.159 47 W CA 1.088 58.506 57.345 0.120 0.000 1.352 47 W CB -0.394 29.099 29.460 0.055 0.000 1.185 47 W HN 0.363 nan 8.180 nan 0.000 0.470 48 E N 0.648 120.794 120.200 -0.090 0.000 2.301 48 E HA -0.343 4.007 4.350 0.000 0.000 0.202 48 E C 2.066 178.477 176.600 -0.315 0.000 1.017 48 E CA 2.103 58.269 56.400 -0.391 0.000 0.831 48 E CB -0.711 29.015 29.700 0.044 0.000 0.742 48 E HN 0.590 nan 8.360 nan 0.000 0.491 49 Q N -1.257 118.353 119.800 -0.317 0.000 2.170 49 Q HA -0.145 4.195 4.340 0.000 0.000 0.203 49 Q C 0.854 176.563 176.000 -0.484 0.000 0.976 49 Q CA 1.285 56.833 55.803 -0.426 0.000 0.858 49 Q CB -0.103 28.270 28.738 -0.609 0.000 0.907 49 Q HN 0.385 nan 8.270 nan 0.000 0.433 50 F N -1.133 118.712 119.950 -0.175 0.000 2.727 50 F HA 0.143 4.670 4.527 0.000 0.000 0.302 50 F C 1.593 177.277 175.800 -0.193 0.000 1.097 50 F CA 0.173 58.113 58.000 -0.100 0.000 1.330 50 F CB -0.040 38.956 39.000 -0.007 0.000 1.084 50 F HN 0.211 nan 8.300 nan 0.000 0.578 51 H N -0.218 118.628 119.070 -0.375 0.000 2.273 51 H HA 0.131 4.687 4.556 0.000 0.000 0.317 51 H C 1.026 176.251 175.328 -0.172 0.000 1.062 51 H CA 0.877 56.678 56.048 -0.411 0.000 1.419 51 H CB -0.206 29.078 29.762 -0.796 0.000 1.442 51 H HN -0.194 nan 8.280 nan 0.000 0.542 52 Q N 2.142 121.813 119.800 -0.215 0.000 2.751 52 Q HA -0.085 4.255 4.340 0.000 0.000 0.338 52 Q C -1.686 174.218 176.000 -0.159 0.000 1.085 52 Q CA -0.441 55.251 55.803 -0.184 0.000 1.123 52 Q CB 0.509 29.190 28.738 -0.095 0.000 0.975 52 Q HN 0.441 nan 8.270 nan 0.000 0.399 53 P HA -0.246 nan 4.420 nan 0.000 0.216 53 P C 0.723 177.979 177.300 -0.073 0.000 1.167 53 P CA 1.731 64.769 63.100 -0.103 0.000 0.933 53 P CB 0.040 31.687 31.700 -0.088 0.000 0.793 54 R N -1.390 119.068 120.500 -0.070 0.000 2.303 54 R HA -0.119 4.221 4.340 0.000 0.000 0.225 54 R C 1.838 178.092 176.300 -0.077 0.000 1.114 54 R CA 1.016 57.078 56.100 -0.063 0.000 1.007 54 R CB -0.844 29.424 30.300 -0.053 0.000 0.861 54 R HN 0.270 nan 8.270 nan 0.000 0.471 55 N N 0.631 119.281 118.700 -0.083 0.000 2.171 55 N HA -0.050 4.690 4.740 0.000 0.000 0.184 55 N C 1.689 177.128 175.510 -0.119 0.000 1.021 55 N CA 0.949 53.941 53.050 -0.096 0.000 0.854 55 N CB -0.054 38.374 38.487 -0.099 0.000 0.994 55 N HN 0.140 nan 8.380 nan 0.000 0.426 56 L N -0.269 120.906 121.223 -0.080 0.000 2.072 56 L HA -0.067 4.273 4.340 0.000 0.000 0.205 56 L C 2.068 178.835 176.870 -0.172 0.000 1.079 56 L CA 0.509 55.286 54.840 -0.104 0.000 0.752 56 L CB -0.425 41.665 42.059 0.053 0.000 0.906 56 L HN 0.179 nan 8.230 nan 0.000 0.436 57 L N 0.045 121.209 121.223 -0.098 0.000 2.017 57 L HA -0.175 4.165 4.340 0.000 0.000 0.208 57 L C 2.268 179.074 176.870 -0.108 0.000 1.073 57 L CA 1.751 56.543 54.840 -0.080 0.000 0.745 57 L CB -0.475 41.554 42.059 -0.050 0.000 0.894 57 L HN 0.099 nan 8.230 nan 0.000 0.432 58 L N -0.634 120.518 121.223 -0.118 0.000 2.201 58 L HA -0.121 4.219 4.340 0.000 0.000 0.212 58 L C 2.562 179.335 176.870 -0.161 0.000 1.105 58 L CA 0.972 55.746 54.840 -0.110 0.000 0.775 58 L CB -0.725 41.280 42.059 -0.090 0.000 0.913 58 L HN 0.387 nan 8.230 nan 0.000 0.440 59 A N -0.240 122.404 122.820 -0.294 0.000 1.968 59 A HA -0.153 4.167 4.320 0.000 0.000 0.217 59 A C 2.154 179.493 177.584 -0.409 0.000 1.169 59 A CA 1.154 52.908 52.037 -0.470 0.000 0.638 59 A CB -0.441 17.958 19.000 -1.003 0.000 0.812 59 A HN 0.321 nan 8.150 nan 0.000 0.446 60 L N 0.010 121.040 121.223 -0.320 0.000 2.027 60 L HA -0.084 4.256 4.340 0.000 0.000 0.206 60 L C 2.306 179.165 176.870 -0.018 0.000 1.074 60 L CA 1.967 56.779 54.840 -0.047 0.000 0.745 60 L CB -0.606 41.456 42.059 0.006 0.000 0.898 60 L HN 0.126 nan 8.230 nan 0.000 0.433 61 V N 0.581 120.466 119.914 -0.048 0.000 2.287 61 V HA -0.253 3.867 4.120 0.000 0.000 0.248 61 V C 2.681 178.764 176.094 -0.018 0.000 1.053 61 V CA 1.927 64.211 62.300 -0.027 0.000 1.027 61 V CB -1.882 29.920 31.823 -0.035 0.000 0.646 61 V HN 0.652 nan 8.190 nan 0.000 0.447 62 G N -0.394 108.386 108.800 -0.035 0.000 2.491 62 G HA2 -0.364 3.596 3.960 0.000 0.000 0.218 62 G HA3 -0.364 3.596 3.960 0.000 0.000 0.218 62 G C 1.499 176.409 174.900 0.016 0.000 1.180 62 G CA 1.231 46.322 45.100 -0.014 0.000 0.774 62 G HN 0.535 nan 8.290 nan 0.000 0.562 63 E N -0.004 120.219 120.200 0.039 0.000 2.118 63 E HA -0.091 4.259 4.350 0.000 0.000 0.195 63 E C 2.598 179.237 176.600 0.064 0.000 0.992 63 E CA 0.876 57.322 56.400 0.076 0.000 0.804 63 E CB -0.381 29.404 29.700 0.142 0.000 0.741 63 E HN 0.204 nan 8.360 nan 0.000 0.458 64 V N -0.149 119.796 119.914 0.052 0.000 2.490 64 V HA -0.187 3.933 4.120 0.000 0.000 0.250 64 V C 2.157 178.277 176.094 0.043 0.000 1.061 64 V CA 1.875 64.206 62.300 0.052 0.000 1.064 64 V CB -0.766 31.078 31.823 0.033 0.000 0.670 64 V HN 0.504 nan 8.190 nan 0.000 0.461 65 G N -0.692 108.121 108.800 0.022 0.000 2.403 65 G HA2 -0.145 3.815 3.960 0.000 0.000 0.216 65 G HA3 -0.145 3.815 3.960 0.000 0.000 0.216 65 G C 1.414 176.319 174.900 0.008 0.000 1.154 65 G CA 0.355 45.458 45.100 0.006 0.000 0.784 65 G HN 0.479 nan 8.290 nan 0.000 0.538 66 E N 0.364 120.577 120.200 0.021 0.000 2.038 66 E HA -0.147 4.203 4.350 0.000 0.000 0.195 66 E C 2.432 179.044 176.600 0.021 0.000 1.000 66 E CA 0.714 57.124 56.400 0.018 0.000 0.803 66 E CB -0.673 29.047 29.700 0.034 0.000 0.750 66 E HN 0.368 nan 8.360 nan 0.000 0.448 67 L N 1.200 122.459 121.223 0.061 0.000 1.932 67 L HA -0.150 4.190 4.340 0.000 0.000 0.217 67 L C 2.362 179.324 176.870 0.154 0.000 1.077 67 L CA 2.497 57.411 54.840 0.122 0.000 0.765 67 L CB -1.178 40.987 42.059 0.176 0.000 0.888 67 L HN 0.116 nan 8.230 nan 0.000 0.433 68 A N -0.962 121.948 122.820 0.150 0.000 2.054 68 A HA -0.328 3.992 4.320 0.000 0.000 0.223 68 A C 2.058 179.634 177.584 -0.012 0.000 1.169 68 A CA 2.180 54.291 52.037 0.122 0.000 0.655 68 A CB -0.908 18.105 19.000 0.022 0.000 0.812 68 A HN 0.720 nan 8.150 nan 0.000 0.462 69 E N -0.360 119.795 120.200 -0.074 0.000 2.204 69 E HA -0.145 4.205 4.350 0.000 0.000 0.195 69 E C 1.817 178.276 176.600 -0.235 0.000 0.990 69 E CA 1.132 57.420 56.400 -0.187 0.000 0.821 69 E CB -0.228 29.409 29.700 -0.105 0.000 0.750 69 E HN 0.718 nan 8.360 nan 0.000 0.477 70 L N -0.697 120.428 121.223 -0.164 0.000 2.084 70 L HA -0.040 4.300 4.340 0.000 0.000 0.202 70 L C 2.126 178.877 176.870 -0.198 0.000 1.074 70 L CA 0.765 55.444 54.840 -0.268 0.000 0.757 70 L CB -0.463 41.343 42.059 -0.422 0.000 0.918 70 L HN 0.091 nan 8.230 nan 0.000 0.444 71 F N 1.432 121.392 119.950 0.016 0.000 2.171 71 F HA -0.230 4.297 4.527 -0.000 0.000 0.300 71 F C 2.859 178.649 175.800 -0.016 0.000 1.090 71 F CA 1.502 59.566 58.000 0.107 0.000 1.293 71 F CB -0.697 38.369 39.000 0.110 0.000 1.013 71 F HN 0.239 nan 8.300 nan 0.000 0.486 72 Q N -0.582 119.203 119.800 -0.026 0.000 2.118 72 Q HA -0.285 4.055 4.340 0.000 0.000 0.211 72 Q C 1.753 177.657 176.000 -0.160 0.000 0.998 72 Q CA 2.586 58.209 55.803 -0.299 0.000 0.872 72 Q CB -1.402 26.844 28.738 -0.821 0.000 0.925 72 Q HN 0.625 nan 8.270 nan 0.000 0.414 73 W N 0.970 122.312 121.300 0.069 0.000 3.077 73 W HA 0.239 4.899 4.660 -0.000 0.000 0.266 73 W C 0.241 176.796 176.519 0.060 0.000 1.300 73 W CA -1.136 56.235 57.345 0.044 0.000 1.586 73 W CB 0.614 30.077 29.460 0.005 0.000 1.103 73 W HN -0.182 nan 8.180 nan 0.000 0.652 74 K N 2.064 122.624 120.400 0.265 0.000 2.382 74 K HA 0.107 4.427 4.320 0.000 0.000 0.286 74 K C 0.153 176.888 176.600 0.226 0.000 1.062 74 K CA 0.383 56.817 56.287 0.245 0.000 1.000 74 K CB 0.645 33.340 32.500 0.325 0.000 0.954 74 K HN -0.152 nan 8.250 nan 0.000 0.470 75 S N 2.355 118.164 115.700 0.181 0.000 2.592 75 S HA 0.046 4.516 4.470 0.000 0.000 0.271 75 S C 0.880 175.561 174.600 0.135 0.000 1.326 75 S CA -0.689 57.594 58.200 0.140 0.000 1.024 75 S CB 0.903 64.166 63.200 0.107 0.000 0.921 75 S HN 0.431 nan 8.310 nan 0.000 0.527 76 D N 1.399 121.861 120.400 0.105 0.000 2.144 76 D HA -0.075 4.565 4.640 0.000 0.000 0.200 76 D C 1.797 178.142 176.300 0.075 0.000 0.978 76 D CA 1.213 55.265 54.000 0.087 0.000 0.833 76 D CB -0.175 40.660 40.800 0.058 0.000 0.961 76 D HN 0.453 nan 8.370 nan 0.000 0.470 77 T N 0.781 115.374 114.554 0.066 0.000 2.759 77 T HA -0.139 4.211 4.350 0.000 0.000 0.269 77 T C 0.900 175.636 174.700 0.061 0.000 1.042 77 T CA 0.886 63.019 62.100 0.054 0.000 1.140 77 T CB -0.331 68.564 68.868 0.046 0.000 0.864 77 T HN 0.415 nan 8.240 nan 0.000 0.455 78 E N 1.318 121.566 120.200 0.081 0.000 2.605 78 E HA 0.182 4.532 4.350 0.000 0.000 0.255 78 E C -2.490 174.176 176.600 0.110 0.000 1.369 78 E CA -1.711 54.742 56.400 0.087 0.000 1.017 78 E CB -0.435 29.321 29.700 0.093 0.000 1.086 78 E HN 0.041 nan 8.360 nan 0.000 0.605 79 P HA 0.044 nan 4.420 nan 0.000 0.266 79 P C -0.392 177.044 177.300 0.226 0.000 1.186 79 P CA 0.418 63.610 63.100 0.153 0.000 0.767 79 P CB 0.482 32.282 31.700 0.167 0.000 0.820 80 G N 1.976 110.859 108.800 0.139 0.000 2.509 80 G HA2 0.388 4.348 3.960 0.000 0.000 0.328 80 G HA3 0.388 4.348 3.960 0.000 0.000 0.328 80 G C -1.984 172.714 174.900 -0.337 0.000 1.194 80 G CA -1.608 43.498 45.100 0.010 0.000 0.967 80 G HN 0.223 nan 8.290 nan 0.000 0.488 81 P HA -0.250 nan 4.420 nan 0.000 0.219 81 P C 1.814 178.695 177.300 -0.700 0.000 1.158 81 P CA 1.712 63.842 63.100 -1.617 0.000 0.895 81 P CB 0.164 31.268 31.700 -0.994 0.000 0.792 82 Q N -1.232 118.347 119.800 -0.369 0.000 2.152 82 Q HA -0.158 4.182 4.340 0.000 0.000 0.206 82 Q C 2.110 178.069 176.000 -0.069 0.000 0.985 82 Q CA 1.741 57.422 55.803 -0.203 0.000 0.863 82 Q CB -0.657 27.983 28.738 -0.164 0.000 0.904 82 Q HN 0.245 nan 8.270 nan 0.000 0.422 83 A N -0.326 122.496 122.820 0.003 0.000 2.169 83 A HA -0.046 4.274 4.320 0.000 0.000 0.212 83 A C -0.293 177.418 177.584 0.211 0.000 1.153 83 A CA -0.391 51.702 52.037 0.093 0.000 0.756 83 A CB -0.212 18.843 19.000 0.092 0.000 0.813 83 A HN 0.307 nan 8.150 nan 0.000 0.471 84 W N 2.045 123.315 121.300 -0.049 0.000 2.549 84 W HA 0.115 4.775 4.660 0.000 0.000 0.343 84 W C -2.002 174.487 176.519 -0.050 0.000 1.278 84 W CA -1.547 55.762 57.345 -0.060 0.000 1.277 84 W CB -0.473 28.934 29.460 -0.088 0.000 1.249 84 W HN 0.250 nan 8.180 nan 0.000 0.572 85 P HA 0.088 nan 4.420 nan 0.000 0.275 85 P C -1.885 175.419 177.300 0.006 0.000 1.266 85 P CA -0.860 62.258 63.100 0.030 0.000 0.793 85 P CB 0.657 32.354 31.700 -0.005 0.000 1.074 86 P HA -0.244 nan 4.420 nan 0.000 0.211 86 P C 1.381 178.665 177.300 -0.027 0.000 0.906 86 P CA 1.983 65.079 63.100 -0.008 0.000 1.017 86 P CB -0.430 31.264 31.700 -0.011 0.000 0.717 87 K N -0.653 119.720 120.400 -0.044 0.000 2.520 87 K HA -0.186 4.134 4.320 0.000 0.000 0.198 87 K C 1.895 178.436 176.600 -0.099 0.000 1.045 87 K CA 1.341 57.590 56.287 -0.062 0.000 0.934 87 K CB -0.372 32.088 32.500 -0.066 0.000 0.766 87 K HN 0.371 nan 8.250 nan 0.000 0.483 88 E N -0.666 119.464 120.200 -0.116 0.000 2.045 88 E HA -0.022 4.328 4.350 0.000 0.000 0.190 88 E C 1.925 178.487 176.600 -0.064 0.000 0.968 88 E CA 0.437 56.718 56.400 -0.199 0.000 0.813 88 E CB 0.041 29.549 29.700 -0.320 0.000 0.780 88 E HN 0.210 nan 8.360 nan 0.000 0.455 89 R N 1.013 121.540 120.500 0.046 0.000 2.096 89 R HA -0.081 4.259 4.340 0.000 0.000 0.235 89 R C 2.348 178.675 176.300 0.045 0.000 1.127 89 R CA 1.031 57.193 56.100 0.102 0.000 0.968 89 R CB -0.349 30.005 30.300 0.089 0.000 0.861 89 R HN 0.084 nan 8.270 nan 0.000 0.440 90 A N 1.775 124.601 122.820 0.009 0.000 1.835 90 A HA -0.136 4.184 4.320 0.000 0.000 0.215 90 A C 2.479 180.058 177.584 -0.009 0.000 1.199 90 A CA 1.765 53.800 52.037 -0.004 0.000 0.615 90 A CB -0.916 18.075 19.000 -0.014 0.000 0.838 90 A HN 0.374 nan 8.150 nan 0.000 0.444 91 A N -0.513 122.291 122.820 -0.027 0.000 1.892 91 A HA -0.125 4.195 4.320 0.000 0.000 0.218 91 A C 2.207 179.788 177.584 -0.005 0.000 1.188 91 A CA 2.020 54.038 52.037 -0.031 0.000 0.631 91 A CB -0.797 18.162 19.000 -0.068 0.000 0.822 91 A HN 0.915 nan 8.150 nan 0.000 0.447 92 L N -0.255 120.980 121.223 0.019 0.000 1.994 92 L HA -0.233 4.107 4.340 0.000 0.000 0.208 92 L C 2.476 179.388 176.870 0.070 0.000 1.071 92 L CA 2.591 57.485 54.840 0.090 0.000 0.745 92 L CB -0.906 41.285 42.059 0.220 0.000 0.892 92 L HN 0.539 nan 8.230 nan 0.000 0.431 93 Q N -0.232 119.595 119.800 0.045 0.000 1.985 93 Q HA -0.295 4.045 4.340 0.000 0.000 0.207 93 Q C 2.084 178.073 176.000 -0.018 0.000 0.996 93 Q CA 2.537 58.343 55.803 0.006 0.000 0.851 93 Q CB -0.382 28.352 28.738 -0.006 0.000 0.921 93 Q HN 0.643 nan 8.270 nan 0.000 0.418 94 E N 0.628 120.816 120.200 -0.020 0.000 2.130 94 E HA -0.235 4.115 4.350 0.000 0.000 0.196 94 E C 1.884 178.471 176.600 -0.021 0.000 0.998 94 E CA 1.257 57.636 56.400 -0.035 0.000 0.806 94 E CB -0.043 29.640 29.700 -0.028 0.000 0.738 94 E HN 0.333 nan 8.360 nan 0.000 0.459 95 E N 0.552 120.758 120.200 0.009 0.000 2.028 95 E HA -0.134 4.216 4.350 0.000 0.000 0.191 95 E C 2.027 178.651 176.600 0.041 0.000 0.988 95 E CA 0.722 57.144 56.400 0.037 0.000 0.799 95 E CB 0.002 29.736 29.700 0.058 0.000 0.755 95 E HN 0.163 nan 8.360 nan 0.000 0.447 96 L N 0.358 121.608 121.223 0.045 0.000 2.042 96 L HA -0.221 4.119 4.340 0.000 0.000 0.210 96 L C 2.534 179.394 176.870 -0.017 0.000 1.076 96 L CA 1.061 55.923 54.840 0.036 0.000 0.749 96 L CB -0.294 41.783 42.059 0.031 0.000 0.893 96 L HN 0.120 nan 8.230 nan 0.000 0.432 97 S N -0.676 114.993 115.700 -0.051 0.000 2.356 97 S HA -0.198 4.272 4.470 0.000 0.000 0.223 97 S C 1.623 176.146 174.600 -0.130 0.000 1.032 97 S CA 1.278 59.417 58.200 -0.101 0.000 1.005 97 S CB -0.281 62.851 63.200 -0.112 0.000 0.867 97 S HN 0.444 nan 8.310 nan 0.000 0.449 98 D N 0.887 121.227 120.400 -0.100 0.000 2.178 98 D HA -0.051 4.589 4.640 0.000 0.000 0.201 98 D C 1.969 178.232 176.300 -0.062 0.000 0.980 98 D CA 0.733 54.650 54.000 -0.137 0.000 0.842 98 D CB -0.081 40.716 40.800 -0.005 0.000 0.948 98 D HN 0.183 nan 8.370 nan 0.000 0.472 99 V N 1.253 121.179 119.914 0.019 0.000 2.358 99 V HA -0.212 3.908 4.120 0.000 0.000 0.246 99 V C 2.440 178.539 176.094 0.009 0.000 1.047 99 V CA 0.910 63.251 62.300 0.067 0.000 1.035 99 V CB -0.329 31.530 31.823 0.060 0.000 0.658 99 V HN 0.147 nan 8.190 nan 0.000 0.452 100 L N 0.156 121.350 121.223 -0.049 0.000 1.994 100 L HA -0.137 4.203 4.340 0.000 0.000 0.208 100 L C 2.199 178.991 176.870 -0.130 0.000 1.071 100 L CA 1.934 56.733 54.840 -0.070 0.000 0.745 100 L CB -0.635 41.374 42.059 -0.084 0.000 0.892 100 L HN 0.223 nan 8.230 nan 0.000 0.431 101 I N -1.490 118.930 120.570 -0.250 0.000 2.151 101 I HA -0.383 3.787 4.170 0.000 0.000 0.243 101 I C 2.261 178.104 176.117 -0.456 0.000 1.080 101 I CA 1.582 62.627 61.300 -0.424 0.000 1.339 101 I CB -0.528 37.103 38.000 -0.615 0.000 1.039 101 I HN 0.262 nan 8.210 nan 0.000 0.409 102 Y N 0.000 120.165 120.300 -0.225 0.000 2.352 102 Y HA -0.171 4.379 4.550 0.000 0.000 0.292 102 Y C 2.177 178.018 175.900 -0.099 0.000 1.136 102 Y CA 0.947 58.946 58.100 -0.169 0.000 1.227 102 Y CB -0.521 37.886 38.460 -0.089 0.000 0.991 102 Y HN 0.162 nan 8.280 nan 0.000 0.545 103 L N -0.364 120.893 121.223 0.056 0.000 2.162 103 L HA -0.015 4.325 4.340 0.000 0.000 0.205 103 L C 2.341 179.215 176.870 0.007 0.000 1.086 103 L CA 1.282 56.144 54.840 0.036 0.000 0.778 103 L CB -0.843 41.233 42.059 0.029 0.000 0.928 103 L HN 0.104 nan 8.230 nan 0.000 0.446 104 V N -1.001 118.894 119.914 -0.033 0.000 2.453 104 V HA -0.067 4.053 4.120 0.000 0.000 0.247 104 V C 2.452 178.540 176.094 -0.009 0.000 1.048 104 V CA 1.525 63.809 62.300 -0.026 0.000 1.049 104 V CB -1.290 30.506 31.823 -0.046 0.000 0.672 104 V HN 0.442 nan 8.190 nan 0.000 0.457 105 A N 0.812 123.611 122.820 -0.034 0.000 1.845 105 A HA -0.136 4.184 4.320 0.000 0.000 0.215 105 A C 2.226 179.845 177.584 0.059 0.000 1.195 105 A CA 2.212 54.267 52.037 0.031 0.000 0.616 105 A CB -1.021 17.989 19.000 0.018 0.000 0.832 105 A HN 0.696 nan 8.150 nan 0.000 0.443 106 L N 0.043 121.302 121.223 0.059 0.000 2.021 106 L HA -0.212 4.128 4.340 0.000 0.000 0.215 106 L C 2.663 179.556 176.870 0.039 0.000 1.074 106 L CA 2.598 57.466 54.840 0.047 0.000 0.760 106 L CB -1.002 41.081 42.059 0.041 0.000 0.889 106 L HN 0.396 nan 8.230 nan 0.000 0.433 107 A N -0.628 122.214 122.820 0.037 0.000 1.908 107 A HA -0.159 4.161 4.320 0.000 0.000 0.218 107 A C 2.480 180.093 177.584 0.050 0.000 1.181 107 A CA 2.230 54.291 52.037 0.039 0.000 0.627 107 A CB -1.279 17.739 19.000 0.031 0.000 0.818 107 A HN 0.658 nan 8.150 nan 0.000 0.445 108 A N -0.119 122.730 122.820 0.049 0.000 1.883 108 A HA -0.216 4.104 4.320 0.000 0.000 0.217 108 A C 2.163 179.795 177.584 0.080 0.000 1.186 108 A CA 2.310 54.382 52.037 0.059 0.000 0.624 108 A CB -0.471 18.572 19.000 0.072 0.000 0.822 108 A HN 0.453 nan 8.150 nan 0.000 0.444 109 R N -0.268 120.274 120.500 0.070 0.000 2.241 109 R HA -0.057 4.283 4.340 0.000 0.000 0.224 109 R C 1.129 177.465 176.300 0.060 0.000 1.101 109 R CA 1.808 57.939 56.100 0.052 0.000 0.995 109 R CB -1.341 28.952 30.300 -0.013 0.000 0.870 109 R HN 0.512 nan 8.270 nan 0.000 0.463 110 C N -0.942 118.401 119.300 0.072 0.000 3.038 110 C HA 0.337 4.797 4.460 0.000 0.000 0.279 110 C C 0.302 175.389 174.990 0.161 0.000 1.276 110 C CA -0.137 58.931 59.018 0.083 0.000 1.697 110 C CB -1.372 26.399 27.740 0.053 0.000 2.032 110 C HN 0.717 nan 8.230 nan 0.000 0.636 111 H N -0.577 118.511 119.070 0.030 0.000 3.022 111 H HA -0.151 4.405 4.556 0.000 0.000 0.258 111 H C -0.482 174.862 175.328 0.026 0.000 1.212 111 H CA 0.787 56.853 56.048 0.031 0.000 1.126 111 H CB -1.112 28.667 29.762 0.029 0.000 1.267 111 H HN 0.326 nan 8.280 nan 0.000 0.345 112 V N 1.680 121.652 119.914 0.098 0.000 2.427 112 V HA 0.094 4.214 4.120 0.000 0.000 0.286 112 V C 0.742 176.848 176.094 0.020 0.000 1.034 112 V CA -0.297 62.038 62.300 0.059 0.000 0.893 112 V CB 1.729 33.584 31.823 0.053 0.000 0.982 112 V HN 0.255 nan 8.190 nan 0.000 0.452 113 D N 4.453 124.860 120.400 0.012 0.000 2.483 113 D HA 0.101 4.741 4.640 0.000 0.000 0.220 113 D C 0.810 177.116 176.300 0.010 0.000 1.173 113 D CA -0.300 53.700 54.000 0.001 0.000 0.964 113 D CB 0.921 41.719 40.800 -0.003 0.000 1.046 113 D HN 0.270 nan 8.370 nan 0.000 0.517 114 L N 5.809 127.039 121.223 0.011 0.000 1.933 114 L HA -0.091 4.249 4.340 0.000 0.000 0.220 114 L C -0.610 176.269 176.870 0.015 0.000 1.078 114 L CA 1.865 56.714 54.840 0.015 0.000 0.773 114 L CB -1.788 40.279 42.059 0.013 0.000 0.890 114 L HN 0.348 nan 8.230 nan 0.000 0.434 115 P HA -0.227 nan 4.420 nan 0.000 0.212 115 P C 1.390 178.697 177.300 0.012 0.000 1.174 115 P CA 1.412 64.520 63.100 0.014 0.000 0.934 115 P CB -0.109 31.597 31.700 0.011 0.000 0.791 116 Q N -1.549 118.256 119.800 0.009 0.000 2.522 116 Q HA -0.095 4.245 4.340 0.000 0.000 0.216 116 Q C 1.758 177.765 176.000 0.012 0.000 0.986 116 Q CA 1.474 57.283 55.803 0.009 0.000 0.901 116 Q CB -0.850 27.892 28.738 0.006 0.000 0.954 116 Q HN 0.291 nan 8.270 nan 0.000 0.502 117 A N -1.037 121.792 122.820 0.014 0.000 1.984 117 A HA 0.039 4.359 4.320 0.000 0.000 0.203 117 A C 2.122 179.717 177.584 0.018 0.000 1.292 117 A CA 0.499 52.546 52.037 0.017 0.000 0.782 117 A CB -0.143 18.869 19.000 0.020 0.000 0.924 117 A HN 0.151 nan 8.150 nan 0.000 0.475 118 V N 0.795 120.721 119.914 0.020 0.000 2.428 118 V HA -0.348 3.772 4.120 0.000 0.000 0.255 118 V C 2.272 178.377 176.094 0.018 0.000 1.080 118 V CA 2.229 64.542 62.300 0.021 0.000 1.083 118 V CB -1.102 30.735 31.823 0.023 0.000 0.665 118 V HN 0.500 nan 8.190 nan 0.000 0.461 119 I N 0.124 120.702 120.570 0.014 0.000 2.086 119 I HA -0.164 4.006 4.170 0.000 0.000 0.233 119 I C 2.652 178.777 176.117 0.013 0.000 1.060 119 I CA 1.862 63.168 61.300 0.011 0.000 1.326 119 I CB -0.978 37.027 38.000 0.008 0.000 1.067 119 I HN 0.140 nan 8.210 nan 0.000 0.398 120 S N 0.204 115.912 115.700 0.013 0.000 2.422 120 S HA -0.302 4.168 4.470 0.000 0.000 0.248 120 S C 1.270 175.879 174.600 0.015 0.000 1.069 120 S CA 1.671 59.879 58.200 0.014 0.000 1.214 120 S CB -0.527 62.682 63.200 0.015 0.000 1.122 120 S HN 0.276 nan 8.310 nan 0.000 0.432 124 T N 1.345 115.902 114.554 0.005 0.000 2.653 124 T HA -0.161 4.189 4.350 0.000 0.000 0.268 124 T C 1.421 176.108 174.700 -0.023 0.000 1.035 124 T CA 1.728 63.820 62.100 -0.014 0.000 1.154 124 T CB -0.322 68.541 68.868 -0.008 0.000 0.862 124 T HN 0.189 nan 8.240 nan 0.000 0.441 125 N N 0.907 119.632 118.700 0.042 0.000 2.216 125 N HA -0.001 4.739 4.740 0.000 0.000 0.183 125 N C 1.913 177.518 175.510 0.158 0.000 1.017 125 N CA 0.609 53.748 53.050 0.149 0.000 0.861 125 N CB -0.233 38.394 38.487 0.232 0.000 0.986 125 N HN 0.353 nan 8.380 nan 0.000 0.428 126 R N 0.984 121.535 120.500 0.086 0.000 2.293 126 R HA -0.042 4.298 4.340 0.000 0.000 0.219 126 R C 1.356 177.680 176.300 0.040 0.000 1.091 126 R CA 0.923 57.064 56.100 0.069 0.000 1.004 126 R CB 0.083 30.406 30.300 0.038 0.000 0.865 126 R HN 0.512 nan 8.270 nan 0.000 0.469 127 Q N -1.342 118.458 119.800 0.001 0.000 2.431 127 Q HA 0.098 4.438 4.340 0.000 0.000 0.244 127 Q C 1.668 177.592 176.000 -0.127 0.000 0.880 127 Q CA -0.134 55.644 55.803 -0.041 0.000 0.954 127 Q CB 0.242 28.953 28.738 -0.046 0.000 1.105 127 Q HN 0.081 nan 8.270 nan 0.000 0.558 128 R N 0.232 120.592 120.500 -0.233 0.000 2.285 128 R HA -0.055 4.285 4.340 0.000 0.000 0.213 128 R C -0.555 175.218 176.300 -0.879 0.000 1.068 128 R CA 0.912 56.665 56.100 -0.578 0.000 1.004 128 R CB 0.363 30.203 30.300 -0.767 0.000 0.873 128 R HN 0.099 nan 8.270 nan 0.000 0.467 129 Y N -0.657 119.638 120.300 -0.008 0.000 2.317 129 Y HA 0.352 4.902 4.550 0.000 0.000 0.329 129 Y C -2.212 173.683 175.900 -0.008 0.000 1.101 129 Y CA -3.130 54.965 58.100 -0.009 0.000 1.228 129 Y CB 1.110 39.563 38.460 -0.011 0.000 1.123 129 Y HN -0.008 nan 8.280 nan 0.000 0.457 130 P HA 0.000 nan 4.420 nan 0.000 0.216 130 P CA 0.000 63.132 63.100 0.053 0.000 0.800 130 P CB 0.000 31.718 31.700 0.030 0.000 0.726