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 2oee_1_A DATA FIRST_RESID 3 DATA SEQUENCE VNFYDVAYDL ENALRGSEEF TRLKNLYDEV NADESAKRXF ENFRDVQLXX DATA SEQUENCE XXXXXXXXXX XXXXXXQAQK TVALVQQHEK ISQLXEAEQR XSXLIGELNK DATA SEQUENCE IIXKPLEELY 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.120 176.094 0.044 0.000 1.182 3 V CA 0.000 62.317 62.300 0.028 0.000 1.235 3 V CB 0.000 31.830 31.823 0.012 0.000 1.184 4 N N 0.496 119.231 118.700 0.058 0.000 2.497 4 N HA 0.201 4.941 4.740 0.001 0.000 0.271 4 N C 0.536 176.083 175.510 0.062 0.000 1.142 4 N CA -0.084 53.021 53.050 0.092 0.000 0.965 4 N CB 1.170 39.737 38.487 0.134 0.000 1.077 4 N HN 0.875 nan 8.380 nan 0.000 0.462 5 F N 4.807 124.670 119.950 -0.144 0.000 2.120 5 F HA -0.236 4.292 4.527 0.001 0.000 0.300 5 F C 0.999 176.597 175.800 -0.336 0.000 1.095 5 F CA 1.615 59.447 58.000 -0.280 0.000 1.249 5 F CB -0.090 38.647 39.000 -0.438 0.000 0.995 5 F HN 0.612 nan 8.300 nan 0.000 0.480 6 Y N 0.321 120.686 120.300 0.108 0.000 2.220 6 Y HA -0.182 4.368 4.550 0.000 0.000 0.291 6 Y C 2.410 178.251 175.900 -0.098 0.000 1.129 6 Y CA 1.216 59.275 58.100 -0.068 0.000 1.161 6 Y CB -1.131 37.374 38.460 0.074 0.000 0.997 6 Y HN 0.021 nan 8.280 nan 0.000 0.522 7 D N -0.121 120.394 120.400 0.192 0.000 2.116 7 D HA -0.179 4.462 4.640 0.001 0.000 0.193 7 D C 2.329 178.656 176.300 0.046 0.000 0.998 7 D CA 1.773 55.876 54.000 0.172 0.000 0.836 7 D CB -0.525 40.343 40.800 0.113 0.000 0.951 7 D HN 0.185 nan 8.370 nan 0.000 0.449 8 V N 1.393 121.254 119.914 -0.089 0.000 2.358 8 V HA -0.192 3.928 4.120 0.001 0.000 0.246 8 V C 2.565 178.524 176.094 -0.226 0.000 1.047 8 V CA 1.603 63.809 62.300 -0.157 0.000 1.035 8 V CB -0.854 30.838 31.823 -0.219 0.000 0.658 8 V HN 0.178 nan 8.190 nan 0.000 0.452 9 A N -0.669 121.922 122.820 -0.382 0.000 1.940 9 A HA -0.246 4.075 4.320 0.001 0.000 0.219 9 A C 2.057 179.461 177.584 -0.300 0.000 1.176 9 A CA 2.058 53.844 52.037 -0.417 0.000 0.631 9 A CB -0.755 17.930 19.000 -0.524 0.000 0.814 9 A HN 0.584 nan 8.150 nan 0.000 0.446 10 Y N 0.391 120.668 120.300 -0.039 0.000 2.314 10 Y HA -0.110 4.440 4.550 0.000 0.000 0.293 10 Y C 2.106 177.979 175.900 -0.044 0.000 1.129 10 Y CA 0.982 59.066 58.100 -0.026 0.000 1.201 10 Y CB -0.424 38.034 38.460 -0.003 0.000 0.999 10 Y HN 0.302 nan 8.280 nan 0.000 0.541 11 D N -0.332 120.112 120.400 0.072 0.000 2.144 11 D HA -0.136 4.504 4.640 0.001 0.000 0.200 11 D C 2.168 178.456 176.300 -0.019 0.000 0.978 11 D CA 0.818 54.829 54.000 0.018 0.000 0.833 11 D CB -0.360 40.436 40.800 -0.006 0.000 0.961 11 D HN 0.245 nan 8.370 nan 0.000 0.470 12 L N 1.140 122.329 121.223 -0.057 0.000 2.072 12 L HA -0.074 4.267 4.340 0.001 0.000 0.205 12 L C 2.083 178.920 176.870 -0.055 0.000 1.079 12 L CA 1.632 56.429 54.840 -0.070 0.000 0.752 12 L CB -0.473 41.517 42.059 -0.114 0.000 0.906 12 L HN -0.037 nan 8.230 nan 0.000 0.436 13 E N -0.377 119.798 120.200 -0.042 0.000 2.070 13 E HA -0.295 4.055 4.350 0.001 0.000 0.197 13 E C 1.899 178.467 176.600 -0.053 0.000 1.004 13 E CA 1.943 58.323 56.400 -0.033 0.000 0.805 13 E CB -0.211 29.510 29.700 0.035 0.000 0.744 13 E HN 0.710 nan 8.360 nan 0.000 0.451 14 N N -0.214 118.473 118.700 -0.023 0.000 2.120 14 N HA -0.165 4.576 4.740 0.001 0.000 0.188 14 N C 1.904 177.387 175.510 -0.045 0.000 1.024 14 N CA 0.910 53.939 53.050 -0.036 0.000 0.852 14 N CB -0.167 38.314 38.487 -0.011 0.000 1.003 14 N HN 0.202 nan 8.380 nan 0.000 0.424 15 A N 1.171 123.970 122.820 -0.035 0.000 1.883 15 A HA -0.152 4.169 4.320 0.001 0.000 0.217 15 A C 2.125 179.690 177.584 -0.031 0.000 1.186 15 A CA 1.114 53.135 52.037 -0.027 0.000 0.624 15 A CB -0.751 18.234 19.000 -0.025 0.000 0.822 15 A HN 0.255 nan 8.150 nan 0.000 0.444 16 L N -0.207 120.986 121.223 -0.051 0.000 2.017 16 L HA -0.124 4.217 4.340 0.001 0.000 0.208 16 L C 2.472 179.260 176.870 -0.136 0.000 1.073 16 L CA 1.995 56.800 54.840 -0.059 0.000 0.745 16 L CB -0.630 41.386 42.059 -0.072 0.000 0.894 16 L HN 0.354 nan 8.230 nan 0.000 0.432 17 R N -0.781 119.573 120.500 -0.242 0.000 2.117 17 R HA -0.135 4.205 4.340 0.001 0.000 0.243 17 R C 1.907 178.123 176.300 -0.139 0.000 1.143 17 R CA 1.267 57.139 56.100 -0.379 0.000 0.968 17 R CB -0.801 29.333 30.300 -0.276 0.000 0.863 17 R HN 0.580 nan 8.270 nan 0.000 0.444 18 G N 0.196 108.968 108.800 -0.047 0.000 3.042 18 G HA2 -0.053 3.907 3.960 0.001 0.000 0.212 18 G HA3 -0.053 3.907 3.960 0.001 0.000 0.212 18 G C 0.187 175.120 174.900 0.054 0.000 1.166 18 G CA -0.063 45.047 45.100 0.016 0.000 0.767 18 G HN 0.314 nan 8.290 nan 0.000 0.546 19 S N -0.297 115.447 115.700 0.074 0.000 2.580 19 S HA 0.227 4.698 4.470 0.001 0.000 0.274 19 S C 1.105 175.773 174.600 0.113 0.000 1.329 19 S CA -0.281 57.969 58.200 0.084 0.000 1.036 19 S CB 2.078 65.326 63.200 0.081 0.000 0.919 19 S HN 0.131 nan 8.310 nan 0.000 0.515 20 E N 1.372 121.615 120.200 0.072 0.000 2.153 20 E HA -0.197 4.154 4.350 0.001 0.000 0.194 20 E C 1.314 177.948 176.600 0.056 0.000 0.988 20 E CA 1.484 57.919 56.400 0.057 0.000 0.811 20 E CB -0.242 29.479 29.700 0.034 0.000 0.746 20 E HN 0.827 nan 8.360 nan 0.000 0.466 21 E N -0.006 120.234 120.200 0.067 0.000 2.085 21 E HA -0.171 4.180 4.350 0.001 0.000 0.194 21 E C 1.732 178.374 176.600 0.070 0.000 0.994 21 E CA 1.306 57.742 56.400 0.060 0.000 0.801 21 E CB -0.563 29.177 29.700 0.067 0.000 0.743 21 E HN 0.293 nan 8.360 nan 0.000 0.453 22 F N 1.097 121.049 119.950 0.003 0.000 2.146 22 F HA -0.186 4.342 4.527 0.001 0.000 0.298 22 F C 2.140 177.942 175.800 0.003 0.000 1.096 22 F CA 1.570 59.570 58.000 0.000 0.000 1.275 22 F CB -0.525 38.473 39.000 -0.003 0.000 1.008 22 F HN -0.076 nan 8.300 nan 0.000 0.480 23 T N 0.857 115.415 114.554 0.007 0.000 2.720 23 T HA -0.190 4.161 4.350 0.001 0.000 0.268 23 T C 2.093 176.714 174.700 -0.131 0.000 1.037 23 T CA 1.659 63.723 62.100 -0.060 0.000 1.144 23 T CB -0.256 68.636 68.868 0.040 0.000 0.864 23 T HN 0.259 nan 8.240 nan 0.000 0.444 24 R N 0.154 120.602 120.500 -0.086 0.000 2.081 24 R HA -0.021 4.320 4.340 0.001 0.000 0.235 24 R C 2.409 178.641 176.300 -0.114 0.000 1.131 24 R CA 1.044 57.098 56.100 -0.076 0.000 0.960 24 R CB -0.593 29.683 30.300 -0.039 0.000 0.856 24 R HN 0.250 nan 8.270 nan 0.000 0.436 25 L N 1.687 122.809 121.223 -0.169 0.000 2.017 25 L HA -0.166 4.174 4.340 0.001 0.000 0.208 25 L C 2.269 179.007 176.870 -0.220 0.000 1.073 25 L CA 1.864 56.597 54.840 -0.178 0.000 0.745 25 L CB -0.466 41.478 42.059 -0.193 0.000 0.894 25 L HN -0.013 nan 8.230 nan 0.000 0.432 26 K N -0.739 119.407 120.400 -0.423 0.000 2.063 26 K HA -0.209 4.112 4.320 0.001 0.000 0.208 26 K C 1.917 178.453 176.600 -0.107 0.000 1.048 26 K CA 1.706 57.790 56.287 -0.338 0.000 0.928 26 K CB -0.124 32.073 32.500 -0.505 0.000 0.713 26 K HN 0.393 nan 8.250 nan 0.000 0.442 27 N N 1.002 119.636 118.700 -0.110 0.000 2.120 27 N HA -0.155 4.586 4.740 0.001 0.000 0.188 27 N C 1.875 177.357 175.510 -0.046 0.000 1.024 27 N CA 1.098 54.114 53.050 -0.055 0.000 0.852 27 N CB -0.261 38.196 38.487 -0.050 0.000 1.003 27 N HN 0.205 nan 8.380 nan 0.000 0.424 28 L N -0.504 120.685 121.223 -0.057 0.000 2.046 28 L HA -0.188 4.153 4.340 0.001 0.000 0.208 28 L C 2.283 179.098 176.870 -0.093 0.000 1.077 28 L CA 1.090 55.887 54.840 -0.072 0.000 0.747 28 L CB -0.453 41.561 42.059 -0.075 0.000 0.896 28 L HN 0.153 nan 8.230 nan 0.000 0.432 29 Y N 1.024 121.217 120.300 -0.178 0.000 2.145 29 Y HA -0.308 4.243 4.550 0.001 0.000 0.286 29 Y C 2.294 178.117 175.900 -0.129 0.000 1.145 29 Y CA 1.923 59.915 58.100 -0.180 0.000 1.148 29 Y CB -0.104 38.280 38.460 -0.126 0.000 0.981 29 Y HN 0.227 nan 8.280 nan 0.000 0.507 30 D N -0.063 120.347 120.400 0.016 0.000 2.144 30 D HA -0.173 4.467 4.640 0.001 0.000 0.200 30 D C 2.045 178.288 176.300 -0.095 0.000 0.978 30 D CA 1.439 55.423 54.000 -0.028 0.000 0.833 30 D CB -0.336 40.480 40.800 0.027 0.000 0.961 30 D HN 0.571 nan 8.370 nan 0.000 0.470 31 E N 0.449 120.594 120.200 -0.092 0.000 2.051 31 E HA -0.141 4.209 4.350 0.001 0.000 0.192 31 E C 2.070 178.595 176.600 -0.125 0.000 0.991 31 E CA 0.772 57.119 56.400 -0.088 0.000 0.799 31 E CB 0.171 29.829 29.700 -0.070 0.000 0.748 31 E HN -0.013 nan 8.360 nan 0.000 0.449 32 V N 1.418 121.209 119.914 -0.205 0.000 2.343 32 V HA -0.282 3.839 4.120 0.001 0.000 0.247 32 V C 1.724 177.675 176.094 -0.240 0.000 1.051 32 V CA 2.275 64.418 62.300 -0.262 0.000 1.036 32 V CB -0.672 30.881 31.823 -0.451 0.000 0.654 32 V HN 0.336 nan 8.190 nan 0.000 0.451 33 N N 0.224 118.751 118.700 -0.289 0.000 2.309 33 N HA -0.048 4.692 4.740 0.001 0.000 0.182 33 N C 1.691 177.135 175.510 -0.111 0.000 1.018 33 N CA 1.008 53.931 53.050 -0.212 0.000 0.876 33 N CB -0.254 38.077 38.487 -0.260 0.000 0.972 33 N HN 0.487 nan 8.380 nan 0.000 0.434 34 A N 0.126 122.890 122.820 -0.094 0.000 2.119 34 A HA -0.060 4.260 4.320 0.001 0.000 0.216 34 A C 0.670 178.227 177.584 -0.045 0.000 1.152 34 A CA 0.541 52.546 52.037 -0.054 0.000 0.708 34 A CB 0.147 19.122 19.000 -0.042 0.000 0.805 34 A HN 0.131 nan 8.150 nan 0.000 0.460 35 D N 0.084 120.449 120.400 -0.057 0.000 2.396 35 D HA 0.116 4.757 4.640 0.001 0.000 0.225 35 D C 1.021 177.295 176.300 -0.044 0.000 1.121 35 D CA -0.252 53.724 54.000 -0.039 0.000 0.853 35 D CB 0.791 41.572 40.800 -0.033 0.000 1.043 35 D HN 0.477 nan 8.370 nan 0.000 0.500 36 E N 2.313 122.497 120.200 -0.026 0.000 2.097 36 E HA -0.217 4.133 4.350 0.001 0.000 0.196 36 E C 1.001 177.586 176.600 -0.025 0.000 1.000 36 E CA 1.344 57.730 56.400 -0.022 0.000 0.804 36 E CB 0.289 29.983 29.700 -0.011 0.000 0.740 36 E HN 0.384 nan 8.360 nan 0.000 0.454 37 S N 0.656 116.343 115.700 -0.022 0.000 2.355 37 S HA -0.106 4.365 4.470 0.001 0.000 0.222 37 S C 2.110 176.663 174.600 -0.079 0.000 1.031 37 S CA 1.022 59.206 58.200 -0.027 0.000 0.993 37 S CB -0.286 62.916 63.200 0.003 0.000 0.859 37 S HN 0.516 nan 8.310 nan 0.000 0.453 38 A N 1.872 124.610 122.820 -0.136 0.000 1.898 38 A HA -0.090 4.230 4.320 0.001 0.000 0.216 38 A C 2.031 179.533 177.584 -0.135 0.000 1.181 38 A CA 1.685 53.551 52.037 -0.284 0.000 0.620 38 A CB -0.551 18.236 19.000 -0.355 0.000 0.819 38 A HN 0.458 nan 8.150 nan 0.000 0.442 39 K N 0.013 120.362 120.400 -0.084 0.000 2.020 39 K HA -0.193 4.128 4.320 0.001 0.000 0.212 39 K C 1.563 178.182 176.600 0.031 0.000 1.050 39 K CA 1.216 57.489 56.287 -0.023 0.000 0.929 39 K CB -0.237 32.239 32.500 -0.039 0.000 0.714 39 K HN 0.492 nan 8.250 nan 0.000 0.443 43 E N 0.936 121.166 120.200 0.051 0.000 2.077 43 E HA -0.201 4.149 4.350 0.001 0.000 0.193 43 E C 1.659 178.226 176.600 -0.056 0.000 0.989 43 E CA 1.358 57.731 56.400 -0.044 0.000 0.800 43 E CB -0.414 29.295 29.700 0.015 0.000 0.746 43 E HN 0.491 nan 8.360 nan 0.000 0.452 44 N N 0.356 119.057 118.700 0.002 0.000 2.244 44 N HA -0.174 4.566 4.740 0.001 0.000 0.183 44 N C 1.868 177.386 175.510 0.013 0.000 1.016 44 N CA 0.664 53.717 53.050 0.004 0.000 0.866 44 N CB -0.057 38.445 38.487 0.026 0.000 0.980 44 N HN 0.068 nan 8.380 nan 0.000 0.430 45 F N 2.232 122.112 119.950 -0.117 0.000 2.051 45 F HA -0.049 4.478 4.527 0.001 0.000 0.296 45 F C 2.551 178.238 175.800 -0.190 0.000 1.122 45 F CA 1.344 59.263 58.000 -0.135 0.000 1.201 45 F CB -0.484 38.435 39.000 -0.135 0.000 0.978 45 F HN -0.101 nan 8.300 nan 0.000 0.472 46 R N 0.208 120.440 120.500 -0.446 0.000 2.103 46 R HA -0.193 4.148 4.340 0.001 0.000 0.242 46 R C 1.869 177.965 176.300 -0.340 0.000 1.142 46 R CA 1.901 57.696 56.100 -0.508 0.000 0.960 46 R CB -0.610 29.422 30.300 -0.446 0.000 0.858 46 R HN 0.361 nan 8.270 nan 0.000 0.439 47 D N -0.281 119.987 120.400 -0.221 0.000 2.103 47 D HA -0.096 4.544 4.640 0.001 0.000 0.199 47 D C 1.978 178.192 176.300 -0.144 0.000 0.978 47 D CA 0.876 54.790 54.000 -0.143 0.000 0.829 47 D CB -0.369 40.379 40.800 -0.087 0.000 0.981 47 D HN -0.040 nan 8.370 nan 0.000 0.464 48 V N 1.258 121.083 119.914 -0.148 0.000 2.324 48 V HA -0.247 3.873 4.120 0.001 0.000 0.250 48 V C 1.047 177.045 176.094 -0.161 0.000 1.060 48 V CA 1.497 63.721 62.300 -0.127 0.000 1.042 48 V CB -0.714 31.059 31.823 -0.084 0.000 0.650 48 V HN 0.347 nan 8.190 nan 0.000 0.450 49 Q N 0.409 120.051 119.800 -0.262 0.000 3.107 49 Q HA 0.269 4.610 4.340 0.001 0.000 0.268 49 Q C -0.189 175.713 176.000 -0.165 0.000 1.382 49 Q CA 0.026 55.691 55.803 -0.230 0.000 0.927 49 Q CB -0.096 28.442 28.738 -0.334 0.000 1.755 49 Q HN 0.526 nan 8.270 nan 0.000 0.545 70 A N 1.404 124.233 122.820 0.015 0.000 1.879 70 A HA -0.338 3.983 4.320 0.001 0.000 0.222 70 A C 1.801 179.418 177.584 0.055 0.000 1.368 70 A CA 2.433 54.483 52.037 0.022 0.000 0.707 70 A CB -1.021 17.988 19.000 0.013 0.000 0.846 70 A HN 0.559 nan 8.150 nan 0.000 0.468 71 Q N -1.564 118.266 119.800 0.050 0.000 2.319 71 Q HA 0.250 4.590 4.340 0.001 0.000 0.202 71 Q C 0.501 176.542 176.000 0.069 0.000 0.896 71 Q CA 1.054 56.892 55.803 0.058 0.000 0.942 71 Q CB 0.242 29.018 28.738 0.062 0.000 1.083 71 Q HN 0.683 nan 8.270 nan 0.000 0.510 72 K N -2.894 117.547 120.400 0.068 0.000 7.075 72 K HA -0.061 4.259 4.320 0.001 0.000 0.574 72 K C 0.999 177.641 176.600 0.069 0.000 1.300 72 K CA 0.701 57.027 56.287 0.064 0.000 1.021 72 K CB -0.948 31.577 32.500 0.041 0.000 1.522 72 K HN -0.134 nan 8.250 nan 0.000 0.821 73 T N 1.014 115.620 114.554 0.088 0.000 2.718 73 T HA -0.214 4.136 4.350 0.001 0.000 0.266 73 T C 1.588 176.394 174.700 0.177 0.000 1.033 73 T CA 2.084 64.264 62.100 0.134 0.000 1.151 73 T CB -0.397 68.566 68.868 0.158 0.000 0.853 73 T HN 0.262 nan 8.240 nan 0.000 0.466 74 V N 1.415 121.448 119.914 0.198 0.000 2.407 74 V HA -0.178 3.942 4.120 0.001 0.000 0.248 74 V C 2.834 178.934 176.094 0.009 0.000 1.055 74 V CA 1.610 63.991 62.300 0.136 0.000 1.049 74 V CB -1.258 30.676 31.823 0.185 0.000 0.662 74 V HN 0.584 nan 8.190 nan 0.000 0.455 75 A N 0.222 123.061 122.820 0.032 0.000 1.898 75 A HA -0.165 4.156 4.320 0.001 0.000 0.216 75 A C 2.152 179.738 177.584 0.004 0.000 1.181 75 A CA 1.907 53.952 52.037 0.013 0.000 0.620 75 A CB -0.601 18.412 19.000 0.022 0.000 0.819 75 A HN 0.440 nan 8.150 nan 0.000 0.442 76 L N 0.844 122.076 121.223 0.014 0.000 1.976 76 L HA -0.235 4.106 4.340 0.001 0.000 0.223 76 L C 2.529 179.394 176.870 -0.008 0.000 1.081 76 L CA 3.128 57.975 54.840 0.013 0.000 0.784 76 L CB -0.969 41.106 42.059 0.027 0.000 0.896 76 L HN 0.441 nan 8.230 nan 0.000 0.438 77 V N -3.088 116.786 119.914 -0.067 0.000 2.548 77 V HA -0.193 3.927 4.120 0.001 0.000 0.249 77 V C 2.283 178.330 176.094 -0.079 0.000 1.055 77 V CA 1.582 63.810 62.300 -0.119 0.000 1.065 77 V CB -1.183 30.439 31.823 -0.336 0.000 0.681 77 V HN 0.649 nan 8.190 nan 0.000 0.462 78 Q N 1.103 120.851 119.800 -0.086 0.000 2.291 78 Q HA -0.233 4.108 4.340 0.001 0.000 0.206 78 Q C 2.309 178.305 176.000 -0.007 0.000 0.976 78 Q CA 1.797 57.573 55.803 -0.046 0.000 0.875 78 Q CB -0.200 28.514 28.738 -0.040 0.000 0.927 78 Q HN 0.966 nan 8.270 nan 0.000 0.450 79 Q N -0.392 119.413 119.800 0.009 0.000 2.472 79 Q HA -0.075 4.265 4.340 0.001 0.000 0.208 79 Q C 0.318 176.338 176.000 0.033 0.000 0.958 79 Q CA 0.602 56.414 55.803 0.015 0.000 0.932 79 Q CB 0.117 28.864 28.738 0.016 0.000 1.007 79 Q HN 0.223 nan 8.270 nan 0.000 0.508 80 H N 0.828 119.872 119.070 -0.043 0.000 2.594 80 H HA 0.089 4.645 4.556 0.001 0.000 0.304 80 H C 0.176 175.474 175.328 -0.050 0.000 1.068 80 H CA -0.175 55.847 56.048 -0.043 0.000 1.308 80 H CB 1.681 31.417 29.762 -0.043 0.000 1.409 80 H HN 0.250 nan 8.280 nan 0.000 0.460 81 E N 4.074 124.122 120.200 -0.253 0.000 2.038 81 E HA -0.182 4.168 4.350 0.001 0.000 0.195 81 E C 1.532 178.103 176.600 -0.049 0.000 1.000 81 E CA 1.420 57.739 56.400 -0.134 0.000 0.803 81 E CB 0.221 29.827 29.700 -0.157 0.000 0.750 81 E HN 0.380 nan 8.360 nan 0.000 0.448 82 K N 0.350 120.727 120.400 -0.037 0.000 2.025 82 K HA 0.011 4.332 4.320 0.001 0.000 0.207 82 K C 2.193 178.838 176.600 0.075 0.000 1.049 82 K CA 1.264 57.583 56.287 0.053 0.000 0.933 82 K CB -0.637 31.930 32.500 0.112 0.000 0.714 82 K HN 0.292 nan 8.250 nan 0.000 0.438 83 I N 0.408 121.113 120.570 0.225 0.000 2.286 83 I HA -0.282 3.889 4.170 0.001 0.000 0.248 83 I C 1.961 178.060 176.117 -0.029 0.000 1.115 83 I CA 1.068 62.354 61.300 -0.024 0.000 1.392 83 I CB -0.197 37.759 38.000 -0.073 0.000 1.065 83 I HN 0.020 nan 8.210 nan 0.000 0.418 84 S N 0.091 115.801 115.700 0.017 0.000 2.382 84 S HA -0.214 4.256 4.470 0.001 0.000 0.228 84 S C 1.942 176.534 174.600 -0.014 0.000 1.027 84 S CA 1.189 59.384 58.200 -0.009 0.000 0.991 84 S CB -0.221 62.974 63.200 -0.008 0.000 0.823 84 S HN 0.482 nan 8.310 nan 0.000 0.469 85 Q N 0.143 119.930 119.800 -0.020 0.000 2.084 85 Q HA -0.046 4.295 4.340 0.001 0.000 0.202 85 Q C 1.119 177.098 176.000 -0.035 0.000 0.978 85 Q CA 0.567 56.354 55.803 -0.026 0.000 0.844 85 Q CB -0.337 28.382 28.738 -0.032 0.000 0.898 85 Q HN 0.387 nan 8.270 nan 0.000 0.426 89 A N 1.735 124.567 122.820 0.019 0.000 1.908 89 A HA -0.231 4.089 4.320 0.001 0.000 0.218 89 A C 1.857 179.464 177.584 0.037 0.000 1.181 89 A CA 1.943 53.989 52.037 0.017 0.000 0.627 89 A CB -0.511 18.485 19.000 -0.006 0.000 0.818 89 A HN 0.256 nan 8.150 nan 0.000 0.445 90 E N -1.050 119.188 120.200 0.063 0.000 2.058 90 E HA -0.290 4.060 4.350 0.001 0.000 0.194 90 E C 2.267 178.915 176.600 0.080 0.000 0.997 90 E CA 1.543 57.997 56.400 0.091 0.000 0.801 90 E CB -0.169 29.622 29.700 0.153 0.000 0.746 90 E HN 0.668 nan 8.360 nan 0.000 0.450 91 Q N 1.362 121.207 119.800 0.075 0.000 2.084 91 Q HA -0.069 4.272 4.340 0.001 0.000 0.202 91 Q C 0.643 176.672 176.000 0.048 0.000 0.978 91 Q CA 1.156 56.996 55.803 0.063 0.000 0.844 91 Q CB 0.070 28.843 28.738 0.059 0.000 0.898 91 Q HN 0.056 nan 8.270 nan 0.000 0.426 97 I N 1.320 121.904 120.570 0.023 0.000 2.226 97 I HA -0.080 4.090 4.170 0.001 0.000 0.245 97 I C 2.463 178.588 176.117 0.014 0.000 1.100 97 I CA 1.853 63.164 61.300 0.018 0.000 1.374 97 I CB -2.033 35.980 38.000 0.023 0.000 1.057 97 I HN 0.490 nan 8.210 nan 0.000 0.413 98 G N 0.736 109.546 108.800 0.016 0.000 2.476 98 G HA2 -0.248 3.713 3.960 0.001 0.000 0.218 98 G HA3 -0.248 3.713 3.960 0.001 0.000 0.218 98 G C 1.541 176.447 174.900 0.010 0.000 1.164 98 G CA 0.533 45.641 45.100 0.013 0.000 0.768 98 G HN 0.314 nan 8.290 nan 0.000 0.560 99 E N 0.532 120.738 120.200 0.010 0.000 2.058 99 E HA -0.074 4.277 4.350 0.001 0.000 0.194 99 E C 2.750 179.353 176.600 0.004 0.000 0.997 99 E CA 0.571 56.975 56.400 0.008 0.000 0.801 99 E CB -0.489 29.216 29.700 0.008 0.000 0.746 99 E HN 0.486 nan 8.360 nan 0.000 0.450 100 L N 1.142 122.366 121.223 0.002 0.000 2.046 100 L HA -0.193 4.147 4.340 0.001 0.000 0.208 100 L C 2.243 179.113 176.870 -0.002 0.000 1.077 100 L CA 1.006 55.842 54.840 -0.006 0.000 0.747 100 L CB -0.584 41.467 42.059 -0.013 0.000 0.896 100 L HN 0.120 nan 8.230 nan 0.000 0.432 101 N N 0.518 119.221 118.700 0.005 0.000 2.084 101 N HA -0.180 4.560 4.740 0.001 0.000 0.190 101 N C 1.818 177.334 175.510 0.011 0.000 1.030 101 N CA 1.352 54.409 53.050 0.011 0.000 0.849 101 N CB -0.112 38.381 38.487 0.011 0.000 1.012 101 N HN 0.378 nan 8.380 nan 0.000 0.423 102 K N 0.893 121.298 120.400 0.008 0.000 2.074 102 K HA -0.097 4.224 4.320 0.001 0.000 0.209 102 K C 2.187 178.793 176.600 0.010 0.000 1.048 102 K CA 0.935 57.227 56.287 0.008 0.000 0.926 102 K CB -0.164 32.340 32.500 0.007 0.000 0.713 102 K HN 0.184 nan 8.250 nan 0.000 0.444 103 I N 1.648 122.222 120.570 0.008 0.000 2.099 103 I HA -0.221 3.950 4.170 0.001 0.000 0.239 103 I C 1.702 177.827 176.117 0.013 0.000 1.066 103 I CA 0.776 62.080 61.300 0.007 0.000 1.324 103 I CB -0.419 37.580 38.000 -0.001 0.000 1.037 103 I HN 0.184 nan 8.210 nan 0.000 0.401 107 P HA -0.150 nan 4.420 nan 0.000 0.218 107 P C 1.179 178.517 177.300 0.063 0.000 1.148 107 P CA 1.201 64.326 63.100 0.040 0.000 0.822 107 P CB 0.144 31.864 31.700 0.034 0.000 0.784 108 L N -0.157 121.110 121.223 0.073 0.000 2.044 108 L HA -0.111 4.229 4.340 0.001 0.000 0.205 108 L C 2.892 179.869 176.870 0.179 0.000 1.075 108 L CA 1.509 56.428 54.840 0.131 0.000 0.747 108 L CB -1.131 40.966 42.059 0.064 0.000 0.903 108 L HN 0.020 nan 8.230 nan 0.000 0.435 109 E N 0.846 121.103 120.200 0.095 0.000 2.085 109 E HA -0.271 4.080 4.350 0.001 0.000 0.194 109 E C 1.951 178.612 176.600 0.101 0.000 0.994 109 E CA 1.573 58.026 56.400 0.088 0.000 0.801 109 E CB 0.052 29.778 29.700 0.043 0.000 0.743 109 E HN 0.497 nan 8.360 nan 0.000 0.453 110 E N 0.209 120.453 120.200 0.073 0.000 2.085 110 E HA -0.215 4.135 4.350 0.001 0.000 0.194 110 E C 2.152 178.779 176.600 0.046 0.000 0.994 110 E CA 1.131 57.560 56.400 0.049 0.000 0.801 110 E CB -0.150 29.569 29.700 0.031 0.000 0.743 110 E HN 0.228 nan 8.360 nan 0.000 0.453 111 L N -0.010 121.252 121.223 0.064 0.000 2.017 111 L HA -0.119 4.221 4.340 0.001 0.000 0.208 111 L C 0.615 177.418 176.870 -0.112 0.000 1.073 111 L CA 1.660 56.485 54.840 -0.025 0.000 0.745 111 L CB -0.293 41.752 42.059 -0.023 0.000 0.894 111 L HN 0.003 nan 8.230 nan 0.000 0.432 112 Y N 0.000 120.297 120.300 -0.006 0.000 2.660 112 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 112 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 112 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 112 Y HN 0.000 nan 8.280 nan 0.000 0.758