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 1xl3_1_C DATA FIRST_RESID 2 DATA SEQUENCE AYDLSEFMGD IVALVDXRWA GIHDIEHLAN AFSLPTPEIX VRFYQDLXRM DATA SEQUENCE FRLFPLGVFS DEEQRQNLLQ MCQNAIDMAI ESEEEELSEL D 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.637 177.584 0.088 0.000 1.274 2 A CA 0.000 52.058 52.037 0.035 0.000 0.836 2 A CB 0.000 19.015 19.000 0.025 0.000 0.831 3 Y N 2.749 122.982 120.300 -0.112 0.000 2.841 3 Y HA 0.330 4.880 4.550 0.000 0.000 0.329 3 Y C 0.311 176.147 175.900 -0.106 0.000 1.062 3 Y CA -1.022 56.983 58.100 -0.159 0.000 1.281 3 Y CB 0.231 38.486 38.460 -0.342 0.000 1.147 3 Y HN 0.716 nan 8.280 nan 0.000 0.521 4 D N 2.969 123.289 120.400 -0.134 0.000 2.419 4 D HA -0.112 4.528 4.640 0.000 0.000 0.236 4 D C 1.213 177.361 176.300 -0.253 0.000 1.165 4 D CA 0.246 54.157 54.000 -0.148 0.000 0.882 4 D CB 1.277 42.029 40.800 -0.078 0.000 1.201 4 D HN 0.656 nan 8.370 nan 0.000 0.443 5 L N 3.509 124.667 121.223 -0.108 0.000 2.046 5 L HA -0.213 4.127 4.340 0.000 0.000 0.208 5 L C 2.392 179.246 176.870 -0.028 0.000 1.077 5 L CA 2.281 57.109 54.840 -0.021 0.000 0.747 5 L CB -0.913 41.166 42.059 0.032 0.000 0.896 5 L HN 0.523 nan 8.230 nan 0.000 0.432 6 S N -1.910 113.760 115.700 -0.051 0.000 2.453 6 S HA -0.147 4.323 4.470 0.000 0.000 0.231 6 S C 1.816 176.379 174.600 -0.062 0.000 1.005 6 S CA 0.962 59.135 58.200 -0.044 0.000 0.949 6 S CB -0.523 62.658 63.200 -0.031 0.000 0.774 6 S HN 0.632 nan 8.310 nan 0.000 0.510 7 E N 0.063 120.195 120.200 -0.115 0.000 2.046 7 E HA -0.032 4.318 4.350 0.000 0.000 0.190 7 E C 1.711 178.243 176.600 -0.113 0.000 0.982 7 E CA 1.204 57.536 56.400 -0.113 0.000 0.800 7 E CB -0.249 29.347 29.700 -0.172 0.000 0.756 7 E HN 0.638 nan 8.360 nan 0.000 0.449 8 F N 1.222 120.874 119.950 -0.497 0.000 2.146 8 F HA -0.172 4.355 4.527 0.000 0.000 0.298 8 F C 2.262 178.082 175.800 0.034 0.000 1.096 8 F CA 1.411 59.261 58.000 -0.251 0.000 1.275 8 F CB -0.302 38.527 39.000 -0.285 0.000 1.008 8 F HN -0.022 nan 8.300 nan 0.000 0.480 9 M N 0.723 120.204 119.600 -0.198 0.000 2.149 9 M HA -0.014 4.466 4.480 0.000 0.000 0.261 9 M C 2.228 178.445 176.300 -0.139 0.000 1.064 9 M CA 2.174 57.336 55.300 -0.230 0.000 1.102 9 M CB -1.246 31.284 32.600 -0.118 0.000 1.369 9 M HN 0.171 nan 8.290 nan 0.000 0.408 10 G N -0.780 107.983 108.800 -0.062 0.000 2.408 10 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 10 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 10 G C 1.116 176.039 174.900 0.038 0.000 1.150 10 G CA 1.013 46.107 45.100 -0.010 0.000 0.776 10 G HN 0.455 nan 8.290 nan 0.000 0.542 11 D N 0.724 121.185 120.400 0.102 0.000 2.117 11 D HA -0.080 4.560 4.640 0.000 0.000 0.197 11 D C 2.498 178.879 176.300 0.134 0.000 0.987 11 D CA 0.474 54.596 54.000 0.204 0.000 0.829 11 D CB -0.204 40.835 40.800 0.398 0.000 0.961 11 D HN 0.364 nan 8.370 nan 0.000 0.460 12 I N 0.331 120.904 120.570 0.006 0.000 2.142 12 I HA -0.252 3.918 4.170 0.000 0.000 0.240 12 I C 2.410 178.500 176.117 -0.045 0.000 1.078 12 I CA 0.646 61.943 61.300 -0.005 0.000 1.343 12 I CB -0.259 37.673 38.000 -0.113 0.000 1.046 12 I HN -0.104 nan 8.210 nan 0.000 0.405 13 V N 1.156 121.026 119.914 -0.074 0.000 2.278 13 V HA -0.382 3.738 4.120 0.000 0.000 0.251 13 V C 2.663 178.730 176.094 -0.044 0.000 1.062 13 V CA 2.290 64.540 62.300 -0.084 0.000 1.038 13 V CB -1.100 30.677 31.823 -0.076 0.000 0.646 13 V HN 0.555 nan 8.190 nan 0.000 0.447 14 A N -0.723 122.100 122.820 0.006 0.000 1.968 14 A HA -0.124 4.196 4.320 0.000 0.000 0.217 14 A C 2.107 179.714 177.584 0.037 0.000 1.169 14 A CA 1.759 53.813 52.037 0.028 0.000 0.638 14 A CB -0.456 18.581 19.000 0.063 0.000 0.812 14 A HN 0.459 nan 8.150 nan 0.000 0.446 15 L N -0.194 121.065 121.223 0.059 0.000 2.056 15 L HA -0.047 4.293 4.340 0.000 0.000 0.207 15 L C 2.209 179.082 176.870 0.006 0.000 1.078 15 L CA 1.819 56.704 54.840 0.074 0.000 0.749 15 L CB -0.443 41.702 42.059 0.143 0.000 0.901 15 L HN 0.126 nan 8.230 nan 0.000 0.433 16 V N -0.569 119.306 119.914 -0.066 0.000 2.871 16 V HA -0.109 4.011 4.120 0.000 0.000 0.256 16 V C 1.032 177.088 176.094 -0.063 0.000 1.082 16 V CA 0.945 63.182 62.300 -0.104 0.000 1.105 16 V CB -0.691 30.979 31.823 -0.256 0.000 0.713 16 V HN 0.486 nan 8.190 nan 0.000 0.473 20 W N 1.315 122.634 121.300 0.031 0.000 5.432 20 W HA -0.190 4.470 4.660 0.000 0.000 0.413 20 W C 0.672 177.213 176.519 0.037 0.000 1.618 20 W CA 0.558 57.920 57.345 0.029 0.000 0.942 20 W CB -1.400 28.074 29.460 0.023 0.000 2.830 20 W HN 0.804 nan 8.180 nan 0.000 1.362 21 A N 0.958 123.895 122.820 0.195 0.000 2.455 21 A HA 0.651 4.971 4.320 0.000 0.000 0.244 21 A C 1.002 178.693 177.584 0.178 0.000 1.099 21 A CA 0.893 53.028 52.037 0.163 0.000 0.786 21 A CB 0.125 19.201 19.000 0.125 0.000 1.051 21 A HN 0.931 nan 8.150 nan 0.000 0.508 22 G N -1.782 107.102 108.800 0.141 0.000 2.866 22 G HA2 0.466 4.426 3.960 0.000 0.000 0.289 22 G HA3 0.466 4.426 3.960 0.000 0.000 0.289 22 G C 0.596 175.520 174.900 0.040 0.000 1.396 22 G CA -0.012 45.147 45.100 0.100 0.000 0.848 22 G HN 0.864 nan 8.290 nan 0.000 0.515 23 I N -0.433 120.087 120.570 -0.083 0.000 2.394 23 I HA -0.112 4.058 4.170 0.000 0.000 0.251 23 I C 2.043 178.036 176.117 -0.205 0.000 1.136 23 I CA 0.961 62.145 61.300 -0.194 0.000 1.425 23 I CB 0.060 37.882 38.000 -0.296 0.000 1.079 23 I HN 0.476 nan 8.210 nan 0.000 0.425 24 H N 0.198 119.308 119.070 0.067 0.000 2.495 24 H HA -0.069 4.487 4.556 0.000 0.000 0.287 24 H C 1.395 176.809 175.328 0.143 0.000 1.033 24 H CA 1.027 57.129 56.048 0.090 0.000 1.307 24 H CB -0.208 29.593 29.762 0.065 0.000 1.401 24 H HN 0.435 nan 8.280 nan 0.000 0.555 25 D N 0.769 121.302 120.400 0.222 0.000 2.178 25 D HA -0.062 4.578 4.640 0.000 0.000 0.202 25 D C 2.179 178.664 176.300 0.308 0.000 0.974 25 D CA 0.471 54.611 54.000 0.233 0.000 0.841 25 D CB 0.020 40.930 40.800 0.182 0.000 0.953 25 D HN 0.368 nan 8.370 nan 0.000 0.478 26 I N 1.000 121.728 120.570 0.262 0.000 2.406 26 I HA -0.146 4.024 4.170 0.000 0.000 0.249 26 I C 2.111 178.478 176.117 0.417 0.000 1.122 26 I CA 0.867 62.370 61.300 0.337 0.000 1.431 26 I CB -0.028 38.109 38.000 0.228 0.000 1.087 26 I HN -0.101 nan 8.210 nan 0.000 0.424 27 E N -0.476 119.906 120.200 0.302 0.000 2.208 27 E HA -0.244 4.106 4.350 0.000 0.000 0.193 27 E C 1.891 178.666 176.600 0.292 0.000 0.988 27 E CA 0.768 57.367 56.400 0.332 0.000 0.828 27 E CB -0.191 29.635 29.700 0.211 0.000 0.763 27 E HN 0.505 nan 8.360 nan 0.000 0.478 28 H N 1.360 120.557 119.070 0.211 0.000 2.353 28 H HA -0.106 4.450 4.556 0.000 0.000 0.298 28 H C 1.944 177.384 175.328 0.187 0.000 1.103 28 H CA 1.476 57.625 56.048 0.168 0.000 1.293 28 H CB -0.202 29.664 29.762 0.173 0.000 1.372 28 H HN 0.069 nan 8.280 nan 0.000 0.501 29 L N -0.533 120.844 121.223 0.257 0.000 2.042 29 L HA -0.204 4.136 4.340 0.000 0.000 0.210 29 L C 2.752 179.773 176.870 0.252 0.000 1.076 29 L CA 1.169 56.236 54.840 0.377 0.000 0.749 29 L CB -0.666 41.803 42.059 0.683 0.000 0.893 29 L HN 0.489 nan 8.230 nan 0.000 0.432 30 A N 0.092 122.901 122.820 -0.019 0.000 1.898 30 A HA -0.218 4.102 4.320 0.000 0.000 0.216 30 A C 1.922 179.279 177.584 -0.379 0.000 1.181 30 A CA 1.907 53.514 52.037 -0.716 0.000 0.620 30 A CB -0.816 17.684 19.000 -0.835 0.000 0.819 30 A HN 0.534 nan 8.150 nan 0.000 0.442 31 N N 0.343 118.915 118.700 -0.212 0.000 2.205 31 N HA -0.132 4.608 4.740 0.000 0.000 0.186 31 N C 1.813 177.149 175.510 -0.290 0.000 1.015 31 N CA 0.895 53.830 53.050 -0.192 0.000 0.862 31 N CB -0.243 38.176 38.487 -0.113 0.000 0.986 31 N HN 0.522 nan 8.380 nan 0.000 0.429 32 A N 0.417 122.973 122.820 -0.441 0.000 2.019 32 A HA -0.087 4.233 4.320 0.000 0.000 0.219 32 A C 1.531 178.586 177.584 -0.881 0.000 1.164 32 A CA 1.090 52.607 52.037 -0.866 0.000 0.644 32 A CB -0.543 17.619 19.000 -1.397 0.000 0.805 32 A HN 0.241 nan 8.150 nan 0.000 0.449 33 F N -0.737 118.950 119.950 -0.439 0.000 2.664 33 F HA 0.172 4.699 4.527 0.000 0.000 0.296 33 F C 1.432 177.100 175.800 -0.221 0.000 1.125 33 F CA 0.834 58.681 58.000 -0.255 0.000 1.444 33 F CB -0.022 38.846 39.000 -0.220 0.000 1.114 33 F HN 0.112 nan 8.300 nan 0.000 0.576 34 S N 1.297 116.935 115.700 -0.103 0.000 3.477 34 S HA -0.198 4.272 4.470 0.000 0.000 0.426 34 S C -0.205 174.359 174.600 -0.059 0.000 0.874 34 S CA -0.323 57.820 58.200 -0.094 0.000 1.341 34 S CB -1.495 61.650 63.200 -0.091 0.000 0.917 34 S HN 0.240 nan 8.310 nan 0.000 0.607 35 L N 4.717 125.881 121.223 -0.099 0.000 2.319 35 L HA 0.413 4.753 4.340 0.000 0.000 0.280 35 L C -1.324 175.505 176.870 -0.069 0.000 1.099 35 L CA -1.268 53.513 54.840 -0.097 0.000 0.828 35 L CB 0.601 42.543 42.059 -0.196 0.000 1.150 35 L HN 0.312 nan 8.230 nan 0.000 0.442 36 P HA 0.323 nan 4.420 nan 0.000 0.213 36 P C -0.657 176.627 177.300 -0.027 0.000 1.861 36 P CA -0.243 62.838 63.100 -0.032 0.000 1.076 36 P CB 0.878 32.565 31.700 -0.021 0.000 1.867 37 T N 1.789 116.324 114.554 -0.031 0.000 3.209 37 T HA 0.072 4.422 4.350 0.000 0.000 0.399 37 T C -2.530 172.157 174.700 -0.022 0.000 1.719 37 T CA -0.472 61.615 62.100 -0.022 0.000 1.039 37 T CB 0.453 69.310 68.868 -0.018 0.000 1.742 37 T HN -0.096 nan 8.240 nan 0.000 0.485 38 P HA -0.022 nan 4.420 nan 0.000 0.219 38 P C 1.439 178.744 177.300 0.008 0.000 1.150 38 P CA 0.840 63.943 63.100 0.004 0.000 0.814 38 P CB 0.162 31.869 31.700 0.013 0.000 0.787 39 E N 0.232 120.434 120.200 0.002 0.000 2.150 39 E HA -0.091 4.259 4.350 0.000 0.000 0.193 39 E C 1.118 177.716 176.600 -0.004 0.000 0.985 39 E CA 0.480 56.882 56.400 0.004 0.000 0.814 39 E CB -0.787 28.913 29.700 0.000 0.000 0.752 39 E HN 0.237 nan 8.360 nan 0.000 0.466 43 R N 0.566 121.078 120.500 0.019 0.000 2.083 43 R HA -0.110 4.230 4.340 0.000 0.000 0.237 43 R C 2.031 178.300 176.300 -0.051 0.000 1.137 43 R CA 2.591 58.681 56.100 -0.016 0.000 0.951 43 R CB -0.535 29.746 30.300 -0.033 0.000 0.851 43 R HN 0.498 nan 8.270 nan 0.000 0.434 44 F N -0.270 119.529 119.950 -0.251 0.000 2.087 44 F HA -0.328 4.199 4.527 0.000 0.000 0.299 44 F C 1.501 177.107 175.800 -0.323 0.000 1.100 44 F CA 1.893 59.663 58.000 -0.383 0.000 1.226 44 F CB -0.296 38.359 39.000 -0.575 0.000 0.983 44 F HN 0.136 nan 8.300 nan 0.000 0.479 45 Y N -0.276 120.111 120.300 0.144 0.000 2.337 45 Y HA -0.155 4.396 4.550 0.000 0.000 0.293 45 Y C 2.535 178.386 175.900 -0.082 0.000 1.123 45 Y CA 0.903 59.035 58.100 0.052 0.000 1.201 45 Y CB -0.468 38.052 38.460 0.100 0.000 1.011 45 Y HN 0.148 nan 8.280 nan 0.000 0.545 46 Q N 0.092 119.924 119.800 0.054 0.000 2.046 46 Q HA -0.177 4.164 4.340 0.000 0.000 0.200 46 Q C 1.425 177.362 176.000 -0.106 0.000 0.975 46 Q CA 1.508 57.301 55.803 -0.017 0.000 0.836 46 Q CB -0.041 28.690 28.738 -0.010 0.000 0.896 46 Q HN 0.414 nan 8.270 nan 0.000 0.428 47 D N 0.278 120.574 120.400 -0.174 0.000 2.178 47 D HA -0.057 4.583 4.640 0.000 0.000 0.202 47 D C 0.769 176.860 176.300 -0.349 0.000 0.974 47 D CA 0.325 54.183 54.000 -0.238 0.000 0.841 47 D CB -0.112 40.525 40.800 -0.272 0.000 0.953 47 D HN 0.052 nan 8.370 nan 0.000 0.478 51 M N 0.558 120.016 119.600 -0.237 0.000 2.065 51 M HA -0.120 4.360 4.480 0.000 0.000 0.259 51 M C 1.101 177.141 176.300 -0.433 0.000 1.069 51 M CA 1.997 57.128 55.300 -0.281 0.000 1.110 51 M CB -0.099 32.291 32.600 -0.350 0.000 1.328 51 M HN 0.180 nan 8.290 nan 0.000 0.405 52 F N 0.081 119.677 119.950 -0.591 0.000 2.216 52 F HA -0.110 4.417 4.527 0.000 0.000 0.300 52 F C 2.585 178.271 175.800 -0.190 0.000 1.085 52 F CA 1.280 58.903 58.000 -0.630 0.000 1.326 52 F CB -1.210 37.659 39.000 -0.219 0.000 1.027 52 F HN 0.257 nan 8.300 nan 0.000 0.497 53 R N 0.217 120.757 120.500 0.066 0.000 2.189 53 R HA -0.026 4.314 4.340 0.000 0.000 0.218 53 R C 1.633 177.994 176.300 0.102 0.000 1.074 53 R CA 0.627 56.767 56.100 0.066 0.000 0.991 53 R CB -0.132 30.180 30.300 0.019 0.000 0.883 53 R HN 0.281 nan 8.270 nan 0.000 0.457 54 L N 0.465 121.753 121.223 0.108 0.000 2.592 54 L HA 0.181 4.521 4.340 0.000 0.000 0.227 54 L C -0.130 176.944 176.870 0.340 0.000 1.127 54 L CA -0.558 54.386 54.840 0.173 0.000 0.884 54 L CB 0.016 42.153 42.059 0.129 0.000 1.065 54 L HN -0.015 nan 8.230 nan 0.000 0.457 55 F N 2.403 122.475 119.950 0.202 0.000 2.518 55 F HA 0.203 4.730 4.527 0.000 0.000 0.359 55 F C -1.392 174.527 175.800 0.198 0.000 1.118 55 F CA -3.468 54.637 58.000 0.174 0.000 1.287 55 F CB -0.325 38.773 39.000 0.163 0.000 1.132 55 F HN -0.114 nan 8.300 nan 0.000 0.587 56 P HA 0.058 nan 4.420 nan 0.000 0.269 56 P C 0.964 178.416 177.300 0.254 0.000 1.215 56 P CA -0.077 63.126 63.100 0.172 0.000 0.780 56 P CB 0.836 32.566 31.700 0.050 0.000 0.898 57 L N 1.202 122.554 121.223 0.215 0.000 2.131 57 L HA -0.113 4.227 4.340 0.000 0.000 0.210 57 L C 2.749 179.752 176.870 0.222 0.000 1.092 57 L CA 1.785 56.778 54.840 0.255 0.000 0.759 57 L CB -1.385 40.744 42.059 0.117 0.000 0.903 57 L HN 0.539 nan 8.230 nan 0.000 0.435 58 G N 0.560 109.417 108.800 0.095 0.000 2.475 58 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 58 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 58 G C 1.632 176.503 174.900 -0.049 0.000 1.125 58 G CA 1.286 46.396 45.100 0.016 0.000 0.755 58 G HN 0.398 nan 8.290 nan 0.000 0.565 59 V N -2.344 117.482 119.914 -0.147 0.000 2.871 59 V HA 0.351 4.471 4.120 0.000 0.000 0.256 59 V C 1.053 176.900 176.094 -0.411 0.000 1.082 59 V CA 0.016 62.102 62.300 -0.357 0.000 1.105 59 V CB -0.673 30.802 31.823 -0.580 0.000 0.713 59 V HN 0.070 nan 8.190 nan 0.000 0.473 60 F N 0.173 120.091 119.950 -0.055 0.000 2.370 60 F HA 0.525 5.052 4.527 0.000 0.000 0.324 60 F C 1.969 177.724 175.800 -0.076 0.000 1.116 60 F CA 0.525 58.483 58.000 -0.070 0.000 1.123 60 F CB 1.349 40.312 39.000 -0.060 0.000 1.238 60 F HN -0.167 nan 8.300 nan 0.000 0.536 61 S N -0.740 115.024 115.700 0.107 0.000 2.383 61 S HA -0.069 4.401 4.470 0.000 0.000 0.227 61 S C -0.056 174.545 174.600 0.001 0.000 1.026 61 S CA 1.201 59.409 58.200 0.013 0.000 0.981 61 S CB -0.209 62.965 63.200 -0.043 0.000 0.818 61 S HN 0.648 nan 8.310 nan 0.000 0.472 62 D N -1.546 118.851 120.400 -0.004 0.000 2.663 62 D HA 0.193 4.833 4.640 0.000 0.000 0.233 62 D C 0.084 176.338 176.300 -0.076 0.000 1.240 62 D CA -0.339 53.630 54.000 -0.052 0.000 0.774 62 D CB 1.653 42.382 40.800 -0.118 0.000 1.443 62 D HN -0.003 nan 8.370 nan 0.000 0.441 63 E N 1.102 121.255 120.200 -0.077 0.000 2.150 63 E HA -0.166 4.184 4.350 0.000 0.000 0.193 63 E C 1.399 177.915 176.600 -0.139 0.000 0.985 63 E CA 1.622 57.953 56.400 -0.114 0.000 0.814 63 E CB 0.170 29.826 29.700 -0.072 0.000 0.752 63 E HN 0.561 nan 8.360 nan 0.000 0.466 64 E N -0.552 119.579 120.200 -0.115 0.000 2.077 64 E HA -0.230 4.120 4.350 0.000 0.000 0.193 64 E C 1.910 178.378 176.600 -0.221 0.000 0.989 64 E CA 1.178 57.507 56.400 -0.119 0.000 0.800 64 E CB 0.027 29.672 29.700 -0.091 0.000 0.746 64 E HN 0.256 nan 8.360 nan 0.000 0.452 65 Q N 0.183 119.804 119.800 -0.298 0.000 2.167 65 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 65 Q C 2.170 178.037 176.000 -0.222 0.000 0.970 65 Q CA 1.061 56.669 55.803 -0.326 0.000 0.855 65 Q CB -0.348 28.210 28.738 -0.300 0.000 0.911 65 Q HN 0.283 nan 8.270 nan 0.000 0.438 66 R N 0.427 120.746 120.500 -0.303 0.000 2.073 66 R HA -0.160 4.180 4.340 0.000 0.000 0.234 66 R C 2.091 178.178 176.300 -0.355 0.000 1.134 66 R CA 1.241 56.974 56.100 -0.612 0.000 0.952 66 R CB 0.203 29.956 30.300 -0.912 0.000 0.850 66 R HN 0.133 nan 8.270 nan 0.000 0.433 67 Q N 0.400 120.068 119.800 -0.220 0.000 2.046 67 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 67 Q C 1.794 177.766 176.000 -0.045 0.000 0.975 67 Q CA 1.445 57.180 55.803 -0.113 0.000 0.836 67 Q CB -0.820 27.878 28.738 -0.067 0.000 0.896 67 Q HN 0.513 nan 8.270 nan 0.000 0.428 68 N N 0.599 119.285 118.700 -0.025 0.000 2.091 68 N HA -0.205 4.535 4.740 0.000 0.000 0.193 68 N C 1.820 177.359 175.510 0.047 0.000 1.021 68 N CA 1.297 54.382 53.050 0.058 0.000 0.862 68 N CB -0.006 38.542 38.487 0.101 0.000 1.018 68 N HN 0.166 nan 8.380 nan 0.000 0.429 69 L N 1.387 122.612 121.223 0.004 0.000 2.072 69 L HA 0.015 4.355 4.340 0.000 0.000 0.205 69 L C 2.261 179.192 176.870 0.103 0.000 1.079 69 L CA 1.161 56.039 54.840 0.064 0.000 0.752 69 L CB -0.563 41.530 42.059 0.057 0.000 0.906 69 L HN 0.199 nan 8.230 nan 0.000 0.436 70 L N -0.874 120.377 121.223 0.047 0.000 2.141 70 L HA -0.162 4.178 4.340 0.000 0.000 0.209 70 L C 2.557 179.453 176.870 0.044 0.000 1.094 70 L CA 1.024 55.899 54.840 0.060 0.000 0.763 70 L CB -0.548 41.510 42.059 -0.003 0.000 0.908 70 L HN 0.377 nan 8.230 nan 0.000 0.437 71 Q N -0.050 119.769 119.800 0.033 0.000 2.119 71 Q HA -0.180 4.160 4.340 0.000 0.000 0.201 71 Q C 2.179 178.196 176.000 0.029 0.000 0.972 71 Q CA 1.610 57.431 55.803 0.029 0.000 0.847 71 Q CB 0.014 28.773 28.738 0.036 0.000 0.903 71 Q HN 0.262 nan 8.270 nan 0.000 0.433 72 M N -0.885 118.745 119.600 0.050 0.000 2.175 72 M HA -0.130 4.350 4.480 0.000 0.000 0.264 72 M C 2.324 178.633 176.300 0.015 0.000 1.063 72 M CA 0.811 56.132 55.300 0.035 0.000 1.119 72 M CB -1.452 31.190 32.600 0.070 0.000 1.377 72 M HN 0.307 nan 8.290 nan 0.000 0.415 73 C N 0.239 119.578 119.300 0.065 0.000 2.413 73 C HA -0.194 4.266 4.460 0.000 0.000 0.276 73 C C 2.885 177.870 174.990 -0.009 0.000 1.236 73 C CA 1.230 60.279 59.018 0.052 0.000 1.735 73 C CB -1.038 26.760 27.740 0.097 0.000 2.031 73 C HN 0.553 nan 8.230 nan 0.000 0.474 74 Q N 1.625 121.426 119.800 0.000 0.000 2.061 74 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 74 Q C 1.858 177.835 176.000 -0.038 0.000 0.984 74 Q CA 1.871 57.667 55.803 -0.012 0.000 0.846 74 Q CB -0.553 28.183 28.738 -0.003 0.000 0.902 74 Q HN 0.628 nan 8.270 nan 0.000 0.421 75 N N -0.014 118.657 118.700 -0.048 0.000 2.166 75 N HA -0.118 4.622 4.740 0.000 0.000 0.186 75 N C 1.430 176.857 175.510 -0.138 0.000 1.019 75 N CA 1.399 54.405 53.050 -0.074 0.000 0.856 75 N CB -0.608 37.837 38.487 -0.070 0.000 0.993 75 N HN 0.385 nan 8.380 nan 0.000 0.426 76 A N 1.218 123.911 122.820 -0.212 0.000 1.873 76 A HA -0.044 4.276 4.320 0.000 0.000 0.215 76 A C 2.317 179.660 177.584 -0.401 0.000 1.186 76 A CA 0.862 52.623 52.037 -0.460 0.000 0.616 76 A CB -0.679 17.872 19.000 -0.748 0.000 0.823 76 A HN 0.199 nan 8.150 nan 0.000 0.442 77 I N 0.137 120.607 120.570 -0.167 0.000 2.163 77 I HA -0.286 3.884 4.170 0.000 0.000 0.243 77 I C 1.957 178.073 176.117 -0.002 0.000 1.085 77 I CA 1.676 62.985 61.300 0.014 0.000 1.347 77 I CB -0.574 37.454 38.000 0.046 0.000 1.044 77 I HN 0.248 nan 8.210 nan 0.000 0.408 78 D N 0.686 121.066 120.400 -0.034 0.000 2.104 78 D HA -0.238 4.402 4.640 0.000 0.000 0.194 78 D C 2.114 178.398 176.300 -0.027 0.000 0.994 78 D CA 1.292 55.278 54.000 -0.024 0.000 0.830 78 D CB -0.455 40.328 40.800 -0.028 0.000 0.959 78 D HN 0.275 nan 8.370 nan 0.000 0.452 79 M N 0.849 120.412 119.600 -0.062 0.000 2.106 79 M HA -0.191 4.289 4.480 0.000 0.000 0.259 79 M C 1.868 178.163 176.300 -0.008 0.000 1.068 79 M CA 2.009 57.277 55.300 -0.053 0.000 1.100 79 M CB -0.339 32.198 32.600 -0.104 0.000 1.351 79 M HN 0.012 nan 8.290 nan 0.000 0.404 80 A N 0.318 123.148 122.820 0.018 0.000 1.970 80 A HA 0.001 4.321 4.320 0.000 0.000 0.216 80 A C 2.115 179.744 177.584 0.076 0.000 1.170 80 A CA 0.987 53.089 52.037 0.108 0.000 0.645 80 A CB -0.648 18.524 19.000 0.286 0.000 0.816 80 A HN 0.590 nan 8.150 nan 0.000 0.447 81 I N -0.390 120.212 120.570 0.053 0.000 2.113 81 I HA -0.261 3.909 4.170 0.000 0.000 0.238 81 I C 2.538 178.670 176.117 0.024 0.000 1.070 81 I CA 1.621 62.943 61.300 0.036 0.000 1.332 81 I CB -0.378 37.638 38.000 0.027 0.000 1.044 81 I HN 0.416 nan 8.210 nan 0.000 0.402 82 E N 0.078 120.288 120.200 0.017 0.000 2.070 82 E HA -0.288 4.062 4.350 0.000 0.000 0.197 82 E C 2.249 178.859 176.600 0.016 0.000 1.004 82 E CA 1.862 58.269 56.400 0.012 0.000 0.805 82 E CB -0.184 29.519 29.700 0.006 0.000 0.744 82 E HN 0.344 nan 8.360 nan 0.000 0.451 83 S N 0.362 116.075 115.700 0.022 0.000 2.368 83 S HA -0.231 4.239 4.470 0.000 0.000 0.225 83 S C 1.971 176.586 174.600 0.024 0.000 1.030 83 S CA 1.312 59.528 58.200 0.026 0.000 0.999 83 S CB -0.135 63.087 63.200 0.037 0.000 0.844 83 S HN 0.243 nan 8.310 nan 0.000 0.459 84 E N 0.385 120.602 120.200 0.028 0.000 2.085 84 E HA -0.194 4.156 4.350 0.000 0.000 0.194 84 E C 2.002 178.611 176.600 0.015 0.000 0.994 84 E CA 1.456 57.869 56.400 0.022 0.000 0.801 84 E CB -0.165 29.550 29.700 0.025 0.000 0.743 84 E HN 0.701 nan 8.360 nan 0.000 0.453 85 E N 0.242 120.451 120.200 0.015 0.000 2.047 85 E HA -0.179 4.171 4.350 0.000 0.000 0.191 85 E C 2.101 178.707 176.600 0.010 0.000 0.987 85 E CA 1.016 57.423 56.400 0.011 0.000 0.799 85 E CB -0.043 29.663 29.700 0.010 0.000 0.752 85 E HN 0.316 nan 8.360 nan 0.000 0.449 86 E N 0.872 121.078 120.200 0.011 0.000 2.070 86 E HA -0.221 4.130 4.350 0.000 0.000 0.197 86 E C 2.031 178.637 176.600 0.009 0.000 1.004 86 E CA 1.012 57.418 56.400 0.010 0.000 0.805 86 E CB -0.050 29.657 29.700 0.011 0.000 0.744 86 E HN 0.265 nan 8.360 nan 0.000 0.451 87 E N 0.333 120.538 120.200 0.010 0.000 2.153 87 E HA -0.163 4.187 4.350 0.000 0.000 0.194 87 E C 2.014 178.618 176.600 0.006 0.000 0.988 87 E CA 0.830 57.234 56.400 0.008 0.000 0.811 87 E CB -0.014 29.691 29.700 0.008 0.000 0.746 87 E HN 0.362 nan 8.360 nan 0.000 0.466 88 L N 0.876 122.102 121.223 0.006 0.000 2.607 88 L HA 0.038 4.378 4.340 0.000 0.000 0.228 88 L C 2.372 179.245 176.870 0.004 0.000 1.123 88 L CA 0.269 55.112 54.840 0.005 0.000 0.890 88 L CB -0.047 42.015 42.059 0.005 0.000 1.103 88 L HN 0.035 nan 8.230 nan 0.000 0.468 89 S N -1.272 114.431 115.700 0.005 0.000 2.453 89 S HA 0.017 4.487 4.470 0.000 0.000 0.231 89 S C 0.736 175.338 174.600 0.004 0.000 1.005 89 S CA 0.318 58.520 58.200 0.004 0.000 0.949 89 S CB 0.040 63.243 63.200 0.005 0.000 0.774 89 S HN 0.403 nan 8.310 nan 0.000 0.510 90 E N -0.256 119.947 120.200 0.004 0.000 2.256 90 E HA 0.409 4.759 4.350 0.000 0.000 0.267 90 E C -0.043 176.559 176.600 0.003 0.000 0.892 90 E CA -0.502 55.899 56.400 0.003 0.000 0.775 90 E CB 1.947 31.649 29.700 0.003 0.000 1.207 90 E HN 0.156 nan 8.360 nan 0.000 0.420 91 L N 1.876 123.100 121.223 0.002 0.000 2.127 91 L HA 0.035 4.375 4.340 0.000 0.000 0.203 91 L C -0.086 176.785 176.870 0.001 0.000 1.080 91 L CA 1.440 56.281 54.840 0.002 0.000 0.768 91 L CB 0.062 42.122 42.059 0.001 0.000 0.924 91 L HN 0.597 nan 8.230 nan 0.000 0.444 92 D N 0.000 120.401 120.400 0.002 0.000 6.856 92 D HA 0.000 4.640 4.640 0.000 0.000 0.175 92 D CA 0.000 54.001 54.000 0.001 0.000 0.868 92 D CB 0.000 40.801 40.800 0.001 0.000 0.688 92 D HN 0.000 nan 8.370 nan 0.000 0.683