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 3m99_1_D DATA FIRST_RESID 7 DATA SEQUENCE EIKGIKPKVI EEYSLXXXXX XXXDSWKSLM SSAKDTPLQY DHMNRESLKK DATA SEQUENCE YFNPNAQLIE DPLDKPIQYR VCEKCGKPLA LTAIVDHLEN HC 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.603 176.600 0.005 0.000 1.382 7 E CA 0.000 56.403 56.400 0.004 0.000 0.976 7 E CB 0.000 29.702 29.700 0.004 0.000 0.812 8 I N 2.039 122.613 120.570 0.005 0.000 2.493 8 I HA 0.497 4.666 4.170 -0.001 0.000 0.298 8 I C -0.745 175.375 176.117 0.006 0.000 0.998 8 I CA -0.626 60.678 61.300 0.006 0.000 1.137 8 I CB 1.799 39.803 38.000 0.007 0.000 1.310 8 I HN 0.408 nan 8.210 nan 0.000 0.445 9 K N 4.294 124.698 120.400 0.006 0.000 2.618 9 K HA 0.481 4.800 4.320 -0.001 0.000 0.322 9 K C -0.973 175.631 176.600 0.007 0.000 1.267 9 K CA -0.249 56.042 56.287 0.006 0.000 1.083 9 K CB 1.080 33.583 32.500 0.005 0.000 1.386 9 K HN 0.933 nan 8.250 nan 0.000 0.509 10 G N 3.438 112.242 108.800 0.008 0.000 2.885 10 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.685 10 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.685 10 G C -1.463 173.443 174.900 0.010 0.000 1.216 10 G CA -0.737 44.368 45.100 0.008 0.000 0.790 10 G HN 0.558 nan 8.290 nan 0.000 0.631 11 I N 1.754 122.331 120.570 0.012 0.000 2.304 11 I HA 0.512 4.681 4.170 -0.001 0.000 0.291 11 I C 0.871 176.996 176.117 0.013 0.000 1.018 11 I CA -1.001 60.307 61.300 0.015 0.000 1.260 11 I CB 0.530 38.541 38.000 0.019 0.000 1.390 11 I HN 0.639 nan 8.210 nan 0.000 0.475 12 K N 8.855 129.263 120.400 0.013 0.000 2.476 12 K HA -0.059 4.260 4.320 -0.001 0.000 0.273 12 K C -1.809 174.795 176.600 0.007 0.000 1.056 12 K CA -0.384 55.909 56.287 0.009 0.000 1.150 12 K CB 0.702 33.207 32.500 0.009 0.000 0.838 12 K HN 0.422 nan 8.250 nan 0.000 0.486 13 P HA -0.197 nan 4.420 nan 0.000 0.218 13 P C 0.520 177.817 177.300 -0.006 0.000 1.148 13 P CA 1.188 64.288 63.100 0.000 0.000 0.822 13 P CB 0.215 31.915 31.700 -0.001 0.000 0.784 14 K N -0.033 120.362 120.400 -0.009 0.000 2.155 14 K HA -0.047 4.273 4.320 -0.001 0.000 0.203 14 K C 1.654 178.238 176.600 -0.027 0.000 1.052 14 K CA 1.256 57.531 56.287 -0.020 0.000 0.948 14 K CB -1.206 31.282 32.500 -0.019 0.000 0.728 14 K HN -0.088 nan 8.250 nan 0.000 0.448 15 V N 2.401 122.309 119.914 -0.009 0.000 2.307 15 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 15 V C 2.326 178.426 176.094 0.010 0.000 1.045 15 V CA 1.920 64.222 62.300 0.003 0.000 1.024 15 V CB -0.716 31.122 31.823 0.026 0.000 0.651 15 V HN 0.547 nan 8.190 nan 0.000 0.449 16 I N -0.505 120.073 120.570 0.015 0.000 2.286 16 I HA -0.189 3.981 4.170 -0.001 0.000 0.248 16 I C 2.390 178.509 176.117 0.003 0.000 1.115 16 I CA 2.184 63.498 61.300 0.023 0.000 1.392 16 I CB -0.698 37.313 38.000 0.019 0.000 1.065 16 I HN 0.384 nan 8.210 nan 0.000 0.418 17 E N 1.723 121.911 120.200 -0.020 0.000 2.209 17 E HA -0.273 4.077 4.350 -0.001 0.000 0.196 17 E C 1.715 178.269 176.600 -0.077 0.000 0.993 17 E CA 1.598 57.975 56.400 -0.037 0.000 0.819 17 E CB -0.031 29.646 29.700 -0.037 0.000 0.745 17 E HN 0.746 nan 8.360 nan 0.000 0.477 18 E N -1.853 118.268 120.200 -0.132 0.000 2.162 18 E HA 0.034 4.384 4.350 -0.001 0.000 0.193 18 E C 0.897 177.283 176.600 -0.358 0.000 0.953 18 E CA 0.390 56.600 56.400 -0.318 0.000 0.849 18 E CB 0.357 29.770 29.700 -0.478 0.000 0.810 18 E HN 0.297 nan 8.360 nan 0.000 0.470 19 Y N -0.047 120.256 120.300 0.005 0.000 2.977 19 Y HA 0.050 4.599 4.550 -0.001 0.000 0.130 19 Y C 0.868 176.771 175.900 0.005 0.000 0.885 19 Y CA -0.442 57.661 58.100 0.005 0.000 1.879 19 Y CB 0.101 38.565 38.460 0.006 0.000 1.258 19 Y HN -0.188 nan 8.280 nan 0.000 0.284 20 S N 3.996 119.823 115.700 0.210 0.000 2.870 20 S HA 0.068 4.538 4.470 -0.001 0.000 0.334 20 S C -0.140 174.503 174.600 0.071 0.000 1.115 20 S CA 0.039 58.303 58.200 0.106 0.000 1.570 20 S CB -1.486 61.762 63.200 0.081 0.000 1.405 20 S HN 0.195 nan 8.310 nan 0.000 0.605 31 S N 1.229 116.923 115.700 -0.011 0.000 2.449 31 S HA 0.329 4.799 4.470 -0.001 0.000 0.310 31 S C 0.899 175.478 174.600 -0.036 0.000 1.096 31 S CA -0.765 57.396 58.200 -0.065 0.000 1.095 31 S CB 0.384 63.497 63.200 -0.145 0.000 1.007 31 S HN 0.325 nan 8.310 nan 0.000 0.474 32 W N 5.074 126.366 121.300 -0.012 0.000 2.518 32 W HA 0.090 4.749 4.660 -0.001 0.000 0.273 32 W C 0.505 177.015 176.519 -0.015 0.000 1.247 32 W CA 0.259 57.595 57.345 -0.014 0.000 1.288 32 W CB -0.474 28.977 29.460 -0.015 0.000 1.107 32 W HN 0.634 nan 8.180 nan 0.000 0.586 33 K N 1.522 121.365 120.400 -0.928 0.000 2.574 33 K HA -0.091 4.228 4.320 -0.001 0.000 0.193 33 K C 2.164 178.584 176.600 -0.301 0.000 1.035 33 K CA 1.364 57.132 56.287 -0.865 0.000 0.982 33 K CB -0.065 31.837 32.500 -0.996 0.000 0.795 33 K HN 0.160 nan 8.250 nan 0.000 0.491 34 S N 0.089 115.687 115.700 -0.169 0.000 2.528 34 S HA 0.061 4.530 4.470 -0.001 0.000 0.219 34 S C 1.702 176.290 174.600 -0.020 0.000 0.985 34 S CA 0.067 58.217 58.200 -0.083 0.000 0.914 34 S CB -0.140 63.020 63.200 -0.067 0.000 0.776 34 S HN 0.206 nan 8.310 nan 0.000 0.526 35 L N 0.206 121.448 121.223 0.032 0.000 2.376 35 L HA 0.135 4.475 4.340 -0.001 0.000 0.219 35 L C 2.535 179.432 176.870 0.044 0.000 1.133 35 L CA 0.667 55.540 54.840 0.055 0.000 0.816 35 L CB -0.562 41.558 42.059 0.101 0.000 0.933 35 L HN 0.366 nan 8.230 nan 0.000 0.449 36 M N -0.272 119.352 119.600 0.040 0.000 2.267 36 M HA -0.217 4.263 4.480 -0.001 0.000 0.263 36 M C 2.374 178.680 176.300 0.011 0.000 1.063 36 M CA 1.596 56.916 55.300 0.033 0.000 1.090 36 M CB -0.452 32.160 32.600 0.019 0.000 1.392 36 M HN 0.135 nan 8.290 nan 0.000 0.422 37 S N -0.973 114.728 115.700 0.001 0.000 2.355 37 S HA -0.107 4.363 4.470 -0.001 0.000 0.222 37 S C 1.966 176.565 174.600 -0.001 0.000 1.031 37 S CA 1.813 60.011 58.200 -0.004 0.000 0.993 37 S CB -0.401 62.794 63.200 -0.009 0.000 0.859 37 S HN 0.767 nan 8.310 nan 0.000 0.453 38 S N 0.739 116.440 115.700 0.002 0.000 2.470 38 S HA 0.362 4.832 4.470 -0.001 0.000 0.222 38 S C 2.000 176.599 174.600 -0.001 0.000 1.024 38 S CA 0.621 58.821 58.200 -0.000 0.000 0.931 38 S CB -0.463 62.737 63.200 -0.000 0.000 0.791 38 S HN 0.585 nan 8.310 nan 0.000 0.513 39 A N 1.885 124.708 122.820 0.005 0.000 2.125 39 A HA 0.032 4.352 4.320 -0.001 0.000 0.219 39 A C 2.134 179.715 177.584 -0.005 0.000 1.156 39 A CA 1.221 53.259 52.037 0.001 0.000 0.671 39 A CB -0.437 18.573 19.000 0.017 0.000 0.794 39 A HN 0.574 nan 8.150 nan 0.000 0.459 40 K N -0.957 119.442 120.400 -0.002 0.000 2.323 40 K HA 0.001 4.320 4.320 -0.001 0.000 0.197 40 K C 0.736 177.331 176.600 -0.007 0.000 1.043 40 K CA 0.675 56.959 56.287 -0.004 0.000 0.997 40 K CB 0.075 32.575 32.500 -0.001 0.000 0.807 40 K HN 0.266 nan 8.250 nan 0.000 0.497 41 D N 0.652 121.048 120.400 -0.007 0.000 2.224 41 D HA -0.048 4.592 4.640 -0.001 0.000 0.205 41 D C 0.260 176.553 176.300 -0.011 0.000 0.965 41 D CA 0.939 54.934 54.000 -0.007 0.000 0.852 41 D CB 0.092 40.889 40.800 -0.005 0.000 0.947 41 D HN -0.013 nan 8.370 nan 0.000 0.494 42 T N 2.710 117.254 114.554 -0.016 0.000 2.845 42 T HA 0.364 4.713 4.350 -0.001 0.000 0.288 42 T C -2.161 172.517 174.700 -0.036 0.000 0.980 42 T CA -1.207 60.878 62.100 -0.025 0.000 1.071 42 T CB 1.943 70.794 68.868 -0.029 0.000 0.941 42 T HN 0.014 nan 8.240 nan 0.000 0.487 43 P HA 0.314 nan 4.420 nan 0.000 0.281 43 P C -0.268 176.973 177.300 -0.099 0.000 1.249 43 P CA -0.855 62.214 63.100 -0.052 0.000 0.810 43 P CB 0.709 32.390 31.700 -0.032 0.000 1.008 44 L N 1.611 122.756 121.223 -0.130 0.000 2.693 44 L HA -0.093 4.247 4.340 -0.001 0.000 0.292 44 L C 0.418 177.045 176.870 -0.404 0.000 1.243 44 L CA 1.433 56.121 54.840 -0.253 0.000 0.903 44 L CB -0.476 41.433 42.059 -0.250 0.000 1.160 44 L HN 0.428 nan 8.230 nan 0.000 0.496 45 Q N 2.544 122.052 119.800 -0.485 0.000 2.416 45 Q HA 0.611 4.951 4.340 -0.001 0.000 0.279 45 Q C -1.782 173.814 176.000 -0.674 0.000 1.101 45 Q CA -0.454 55.079 55.803 -0.450 0.000 0.830 45 Q CB 2.034 30.652 28.738 -0.199 0.000 1.402 45 Q HN 0.538 nan 8.270 nan 0.000 0.445 46 Y N -0.177 120.079 120.300 -0.074 0.000 2.499 46 Y HA 0.277 4.827 4.550 -0.000 0.000 0.347 46 Y C 0.093 175.901 175.900 -0.154 0.000 0.987 46 Y CA -0.877 57.158 58.100 -0.108 0.000 1.044 46 Y CB 1.749 40.157 38.460 -0.087 0.000 1.245 46 Y HN 0.672 nan 8.280 nan 0.000 0.461 47 D N -0.595 119.721 120.400 -0.140 0.000 2.183 47 D HA -0.118 4.521 4.640 -0.001 0.000 0.203 47 D C 1.369 177.504 176.300 -0.275 0.000 0.969 47 D CA 1.581 55.406 54.000 -0.291 0.000 0.842 47 D CB 0.241 40.758 40.800 -0.471 0.000 0.957 47 D HN 0.597 nan 8.370 nan 0.000 0.484 48 H N -1.048 118.053 119.070 0.052 0.000 2.393 48 H HA 0.248 4.803 4.556 -0.001 0.000 0.307 48 H C 0.537 175.867 175.328 0.004 0.000 1.038 48 H CA 0.086 56.144 56.048 0.016 0.000 1.351 48 H CB -0.433 29.325 29.762 -0.007 0.000 1.464 48 H HN 0.112 nan 8.280 nan 0.000 0.575 49 M N 3.086 122.744 119.600 0.098 0.000 2.435 49 M HA -0.004 4.476 4.480 -0.001 0.000 0.338 49 M C 0.620 176.951 176.300 0.050 0.000 1.628 49 M CA 0.070 55.359 55.300 -0.019 0.000 1.215 49 M CB 0.085 32.531 32.600 -0.257 0.000 1.905 49 M HN 0.120 nan 8.290 nan 0.000 0.457 50 N N 2.189 120.917 118.700 0.047 0.000 2.483 50 N HA -0.021 4.718 4.740 -0.001 0.000 0.264 50 N C 0.896 176.453 175.510 0.079 0.000 1.197 50 N CA 0.139 53.231 53.050 0.069 0.000 0.927 50 N CB 0.745 39.276 38.487 0.074 0.000 1.065 50 N HN 0.577 nan 8.380 nan 0.000 0.461 51 R N 3.407 123.957 120.500 0.083 0.000 2.083 51 R HA -0.168 4.172 4.340 -0.001 0.000 0.237 51 R C 1.319 177.665 176.300 0.077 0.000 1.137 51 R CA 2.110 58.260 56.100 0.083 0.000 0.951 51 R CB -0.158 30.176 30.300 0.058 0.000 0.851 51 R HN 0.690 nan 8.270 nan 0.000 0.434 52 E N -0.704 119.540 120.200 0.073 0.000 2.031 52 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 52 E C 1.978 178.639 176.600 0.101 0.000 0.994 52 E CA 1.888 58.330 56.400 0.071 0.000 0.800 52 E CB -0.200 29.539 29.700 0.064 0.000 0.752 52 E HN 0.191 nan 8.360 nan 0.000 0.447 53 S N 0.401 116.194 115.700 0.154 0.000 2.474 53 S HA -0.017 4.452 4.470 -0.001 0.000 0.235 53 S C 1.811 176.617 174.600 0.343 0.000 0.997 53 S CA 0.503 58.876 58.200 0.289 0.000 0.949 53 S CB -0.107 63.284 63.200 0.318 0.000 0.766 53 S HN 0.140 nan 8.310 nan 0.000 0.517 54 L N 1.482 122.822 121.223 0.194 0.000 2.109 54 L HA -0.071 4.268 4.340 -0.001 0.000 0.207 54 L C 2.342 179.334 176.870 0.204 0.000 1.086 54 L CA 1.084 56.023 54.840 0.166 0.000 0.760 54 L CB -0.338 41.714 42.059 -0.011 0.000 0.910 54 L HN 0.374 nan 8.230 nan 0.000 0.437 55 K N -0.162 120.311 120.400 0.121 0.000 2.486 55 K HA -0.138 4.182 4.320 -0.001 0.000 0.194 55 K C 1.845 178.464 176.600 0.032 0.000 1.033 55 K CA 0.774 57.108 56.287 0.078 0.000 1.004 55 K CB 0.097 32.626 32.500 0.047 0.000 0.798 55 K HN 0.202 nan 8.250 nan 0.000 0.495 56 K N 0.343 120.745 120.400 0.003 0.000 2.190 56 K HA 0.029 4.349 4.320 -0.001 0.000 0.202 56 K C 0.781 177.203 176.600 -0.296 0.000 1.045 56 K CA 0.340 56.498 56.287 -0.215 0.000 0.976 56 K CB 0.179 32.440 32.500 -0.399 0.000 0.849 56 K HN 0.153 nan 8.250 nan 0.000 0.468 57 Y N -0.693 119.673 120.300 0.111 0.000 2.458 57 Y HA 0.268 4.817 4.550 -0.001 0.000 0.256 57 Y C -0.045 175.725 175.900 -0.217 0.000 1.159 57 Y CA -0.539 57.545 58.100 -0.027 0.000 1.261 57 Y CB 0.547 38.988 38.460 -0.031 0.000 1.119 57 Y HN -0.108 nan 8.280 nan 0.000 0.524 58 F N -0.603 119.409 119.950 0.102 0.000 2.654 58 F HA 0.375 4.901 4.527 -0.001 0.000 0.334 58 F C -0.036 175.781 175.800 0.028 0.000 1.078 58 F CA -1.603 56.433 58.000 0.059 0.000 0.986 58 F CB 0.763 39.791 39.000 0.047 0.000 1.362 58 F HN -0.292 nan 8.300 nan 0.000 0.498 59 N N 1.767 120.597 118.700 0.217 0.000 2.499 59 N HA 0.221 4.960 4.740 -0.001 0.000 0.281 59 N C -1.938 173.637 175.510 0.110 0.000 1.098 59 N CA -1.271 51.849 53.050 0.117 0.000 0.979 59 N CB 1.333 39.869 38.487 0.082 0.000 1.121 59 N HN 0.165 nan 8.380 nan 0.000 0.466 60 P HA -0.157 nan 4.420 nan 0.000 0.216 60 P C 0.705 178.041 177.300 0.059 0.000 1.154 60 P CA 1.459 64.596 63.100 0.061 0.000 0.865 60 P CB 0.181 31.906 31.700 0.042 0.000 0.789 61 N N -0.652 118.079 118.700 0.053 0.000 2.461 61 N HA 0.062 4.802 4.740 -0.001 0.000 0.188 61 N C 0.279 175.820 175.510 0.052 0.000 1.134 61 N CA 0.074 53.151 53.050 0.046 0.000 0.878 61 N CB -0.993 37.516 38.487 0.037 0.000 0.972 61 N HN -0.005 nan 8.380 nan 0.000 0.456 62 A N 0.632 123.493 122.820 0.067 0.000 2.580 62 A HA -0.070 4.249 4.320 -0.001 0.000 0.244 62 A C 0.367 177.975 177.584 0.040 0.000 1.045 62 A CA -0.058 52.020 52.037 0.068 0.000 0.761 62 A CB -0.240 18.819 19.000 0.098 0.000 0.962 62 A HN 0.530 nan 8.150 nan 0.000 0.512 63 Q N 2.033 121.852 119.800 0.032 0.000 2.294 63 Q HA 0.573 4.912 4.340 -0.001 0.000 0.257 63 Q C -1.147 174.846 176.000 -0.011 0.000 0.955 63 Q CA -0.103 55.712 55.803 0.020 0.000 0.936 63 Q CB 0.445 29.195 28.738 0.021 0.000 1.188 63 Q HN 0.737 nan 8.270 nan 0.000 0.420 64 L N 4.616 125.827 121.223 -0.021 0.000 2.354 64 L HA 0.622 4.961 4.340 -0.001 0.000 0.269 64 L C -0.713 176.128 176.870 -0.049 0.000 1.005 64 L CA -1.117 53.659 54.840 -0.107 0.000 0.819 64 L CB 1.949 43.827 42.059 -0.301 0.000 1.311 64 L HN 0.654 nan 8.230 nan 0.000 0.423 65 I N 1.701 122.219 120.570 -0.086 0.000 2.512 65 I HA 0.188 4.358 4.170 -0.001 0.000 0.287 65 I C 0.718 176.808 176.117 -0.044 0.000 1.069 65 I CA -0.428 60.860 61.300 -0.020 0.000 1.056 65 I CB 1.940 39.934 38.000 -0.008 0.000 1.229 65 I HN 0.711 nan 8.210 nan 0.000 0.429 66 E N 3.534 123.752 120.200 0.030 0.000 1.995 66 E HA -0.162 4.187 4.350 -0.001 0.000 0.207 66 E C -0.335 176.298 176.600 0.056 0.000 1.016 66 E CA 1.704 58.142 56.400 0.064 0.000 0.865 66 E CB 0.325 30.122 29.700 0.161 0.000 0.797 66 E HN 0.535 nan 8.360 nan 0.000 0.491 67 D N 0.093 120.533 120.400 0.068 0.000 2.438 67 D HA 0.134 4.773 4.640 -0.001 0.000 0.257 67 D C -1.711 174.601 176.300 0.020 0.000 1.148 67 D CA -1.406 52.614 54.000 0.034 0.000 0.902 67 D CB 1.309 42.138 40.800 0.049 0.000 1.062 67 D HN 0.032 nan 8.370 nan 0.000 0.518 68 P HA -0.098 nan 4.420 nan 0.000 0.216 68 P C 0.572 177.875 177.300 0.006 0.000 1.150 68 P CA 0.658 63.761 63.100 0.004 0.000 0.837 68 P CB 0.754 32.451 31.700 -0.005 0.000 0.786 69 L N 0.454 121.678 121.223 0.001 0.000 2.657 69 L HA 0.231 4.571 4.340 -0.001 0.000 0.239 69 L C 1.099 177.972 176.870 0.004 0.000 1.215 69 L CA -0.135 54.706 54.840 0.002 0.000 1.161 69 L CB 0.119 42.175 42.059 -0.004 0.000 1.436 69 L HN -0.094 nan 8.230 nan 0.000 0.414 70 D N 1.299 121.706 120.400 0.012 0.000 2.652 70 D HA 0.034 4.674 4.640 -0.001 0.000 0.261 70 D C 0.580 176.889 176.300 0.014 0.000 1.024 70 D CA 0.866 54.875 54.000 0.015 0.000 0.958 70 D CB 0.724 41.540 40.800 0.027 0.000 1.113 70 D HN 0.342 nan 8.370 nan 0.000 0.471 71 K N 0.300 120.711 120.400 0.018 0.000 2.395 71 K HA 0.546 4.865 4.320 -0.001 0.000 0.247 71 K C -2.526 174.090 176.600 0.026 0.000 0.973 71 K CA -1.782 54.517 56.287 0.019 0.000 0.828 71 K CB 1.214 33.725 32.500 0.019 0.000 1.272 71 K HN -0.135 nan 8.250 nan 0.000 0.439 72 P HA -0.056 nan 4.420 nan 0.000 0.270 72 P C -0.139 177.201 177.300 0.067 0.000 1.221 72 P CA -0.413 62.715 63.100 0.047 0.000 0.788 72 P CB 0.253 31.983 31.700 0.051 0.000 0.904 73 I N 0.532 121.156 120.570 0.091 0.000 2.618 73 I HA -0.039 4.130 4.170 -0.001 0.000 0.284 73 I C 0.170 176.419 176.117 0.220 0.000 1.146 73 I CA 0.402 61.770 61.300 0.113 0.000 1.425 73 I CB -0.269 37.762 38.000 0.051 0.000 1.383 73 I HN 0.172 nan 8.210 nan 0.000 0.562 74 Q N 8.128 128.028 119.800 0.167 0.000 2.390 74 Q HA 0.362 4.701 4.340 -0.001 0.000 0.249 74 Q C -1.513 174.615 176.000 0.214 0.000 0.996 74 Q CA -0.287 55.600 55.803 0.141 0.000 0.899 74 Q CB 0.960 29.737 28.738 0.065 0.000 1.216 74 Q HN 0.736 nan 8.270 nan 0.000 0.465 75 Y N -0.569 119.723 120.300 -0.013 0.000 2.655 75 Y HA 0.728 5.277 4.550 -0.000 0.000 0.336 75 Y C -1.310 174.579 175.900 -0.019 0.000 1.154 75 Y CA -1.495 56.594 58.100 -0.019 0.000 1.055 75 Y CB 1.562 40.007 38.460 -0.025 0.000 1.295 75 Y HN 0.241 nan 8.280 nan 0.000 0.465 76 R N 1.153 121.641 120.500 -0.020 0.000 2.673 76 R HA 0.665 5.004 4.340 -0.001 0.000 0.281 76 R C -1.835 174.473 176.300 0.013 0.000 0.991 76 R CA -1.277 54.759 56.100 -0.107 0.000 0.896 76 R CB 2.893 33.157 30.300 -0.060 0.000 1.201 76 R HN 0.576 nan 8.270 nan 0.000 0.457 77 V N 2.410 122.315 119.914 -0.015 0.000 2.432 77 V HA 0.089 4.209 4.120 -0.001 0.000 0.275 77 V C 0.693 176.803 176.094 0.027 0.000 1.043 77 V CA -0.784 61.541 62.300 0.042 0.000 0.925 77 V CB 1.259 33.107 31.823 0.042 0.000 0.985 77 V HN 0.896 nan 8.190 nan 0.000 0.466 78 C N 5.147 124.466 119.300 0.032 0.000 2.634 78 C HA 0.067 4.526 4.460 -0.001 0.000 0.417 78 C C 2.067 177.096 174.990 0.064 0.000 1.334 78 C CA -0.112 58.948 59.018 0.070 0.000 1.829 78 C CB 0.045 27.868 27.740 0.138 0.000 2.665 78 C HN 0.984 nan 8.230 nan 0.000 0.614 79 E N 2.319 122.557 120.200 0.063 0.000 2.110 79 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 79 E C 1.911 178.539 176.600 0.046 0.000 0.988 79 E CA 1.680 58.107 56.400 0.044 0.000 0.804 79 E CB 0.052 29.774 29.700 0.036 0.000 0.745 79 E HN 0.766 nan 8.360 nan 0.000 0.458 80 K N -0.850 119.587 120.400 0.062 0.000 2.329 80 K HA 0.054 4.374 4.320 -0.001 0.000 0.198 80 K C 2.299 178.936 176.600 0.061 0.000 1.085 80 K CA 0.736 57.054 56.287 0.053 0.000 0.961 80 K CB 0.295 32.821 32.500 0.043 0.000 0.971 80 K HN 0.199 nan 8.250 nan 0.000 0.502 81 C N -0.558 118.798 119.300 0.093 0.000 2.590 81 C HA 0.390 4.849 4.460 -0.001 0.000 0.272 81 C C 1.700 176.733 174.990 0.072 0.000 1.338 81 C CA 0.237 59.311 59.018 0.093 0.000 1.746 81 C CB -0.431 27.399 27.740 0.150 0.000 2.020 81 C HN 0.642 nan 8.230 nan 0.000 0.531 82 G N 1.043 109.884 108.800 0.067 0.000 2.189 82 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.267 82 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.267 82 G C 0.106 175.031 174.900 0.041 0.000 0.975 82 G CA 0.571 45.701 45.100 0.050 0.000 0.644 82 G HN 0.764 nan 8.290 nan 0.000 0.537 83 K N 1.094 121.511 120.400 0.027 0.000 2.485 83 K HA 0.294 4.613 4.320 -0.001 0.000 0.277 83 K C -2.350 174.243 176.600 -0.011 0.000 0.990 83 K CA -0.799 55.479 56.287 -0.014 0.000 0.994 83 K CB 0.512 32.970 32.500 -0.070 0.000 0.906 83 K HN 0.071 nan 8.250 nan 0.000 0.488 84 P HA 0.114 nan 4.420 nan 0.000 0.277 84 P C -0.883 176.423 177.300 0.010 0.000 1.354 84 P CA -0.037 63.113 63.100 0.084 0.000 0.891 84 P CB 0.344 31.997 31.700 -0.078 0.000 1.058 85 L N 2.279 123.523 121.223 0.036 0.000 2.350 85 L HA 0.563 4.902 4.340 -0.001 0.000 0.275 85 L C 1.053 177.953 176.870 0.050 0.000 1.099 85 L CA -0.986 53.830 54.840 -0.040 0.000 0.808 85 L CB 0.738 42.739 42.059 -0.095 0.000 1.149 85 L HN 0.280 nan 8.230 nan 0.000 0.442 86 A N 2.807 125.632 122.820 0.008 0.000 2.425 86 A HA 0.156 4.476 4.320 -0.001 0.000 0.242 86 A C 0.732 178.339 177.584 0.039 0.000 1.077 86 A CA -0.414 51.643 52.037 0.033 0.000 0.781 86 A CB 0.324 19.326 19.000 0.004 0.000 1.020 86 A HN 0.757 nan 8.150 nan 0.000 0.494 87 L N 1.722 122.974 121.223 0.050 0.000 2.762 87 L HA 0.055 4.394 4.340 -0.001 0.000 0.250 87 L C 1.230 178.112 176.870 0.020 0.000 1.160 87 L CA 1.777 56.638 54.840 0.035 0.000 0.951 87 L CB -1.015 41.065 42.059 0.035 0.000 1.148 87 L HN 0.941 nan 8.230 nan 0.000 0.424 88 T N -2.603 111.961 114.554 0.015 0.000 3.328 88 T HA 0.281 4.631 4.350 -0.001 0.000 0.297 88 T C 0.932 175.634 174.700 0.002 0.000 0.882 88 T CA 0.592 62.697 62.100 0.009 0.000 0.906 88 T CB 0.421 69.294 68.868 0.008 0.000 1.210 88 T HN 0.281 nan 8.240 nan 0.000 0.631 89 A N 0.076 122.897 122.820 0.001 0.000 2.508 89 A HA 0.494 4.814 4.320 -0.001 0.000 0.250 89 A C 1.637 179.230 177.584 0.014 0.000 1.208 89 A CA -0.134 51.898 52.037 -0.007 0.000 0.960 89 A CB -0.171 18.815 19.000 -0.023 0.000 1.099 89 A HN 0.497 nan 8.150 nan 0.000 0.542 90 I N -0.140 120.443 120.570 0.021 0.000 2.113 90 I HA -0.230 3.939 4.170 -0.001 0.000 0.238 90 I C 2.307 178.469 176.117 0.076 0.000 1.070 90 I CA 1.530 62.860 61.300 0.049 0.000 1.332 90 I CB -0.416 37.604 38.000 0.034 0.000 1.044 90 I HN 0.162 nan 8.210 nan 0.000 0.402 91 V N 0.861 120.800 119.914 0.042 0.000 2.255 91 V HA -0.341 3.778 4.120 -0.001 0.000 0.247 91 V C 2.165 178.277 176.094 0.029 0.000 1.051 91 V CA 2.425 64.744 62.300 0.033 0.000 1.018 91 V CB -0.739 31.094 31.823 0.017 0.000 0.641 91 V HN 0.461 nan 8.190 nan 0.000 0.445 92 D N -1.360 119.045 120.400 0.010 0.000 2.310 92 D HA -0.176 4.464 4.640 -0.001 0.000 0.212 92 D C 1.935 178.208 176.300 -0.045 0.000 0.965 92 D CA 1.151 55.130 54.000 -0.034 0.000 0.879 92 D CB -0.049 40.699 40.800 -0.086 0.000 0.921 92 D HN 0.725 nan 8.370 nan 0.000 0.510 93 H N -0.779 118.248 119.070 -0.072 0.000 2.370 93 H HA 0.172 4.728 4.556 -0.001 0.000 0.304 93 H C 2.036 177.383 175.328 0.031 0.000 1.055 93 H CA 0.981 57.010 56.048 -0.031 0.000 1.373 93 H CB -0.123 29.629 29.762 -0.015 0.000 1.423 93 H HN 0.051 nan 8.280 nan 0.000 0.533 94 L N 0.468 121.717 121.223 0.043 0.000 2.012 94 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 94 L C 2.372 179.219 176.870 -0.039 0.000 1.073 94 L CA 1.890 56.725 54.840 -0.008 0.000 0.748 94 L CB -0.485 41.605 42.059 0.052 0.000 0.891 94 L HN 0.436 nan 8.230 nan 0.000 0.431 95 E N 0.122 120.318 120.200 -0.007 0.000 2.118 95 E HA -0.196 4.154 4.350 -0.001 0.000 0.195 95 E C 1.303 177.910 176.600 0.012 0.000 0.992 95 E CA 1.578 57.981 56.400 0.005 0.000 0.804 95 E CB 0.008 29.716 29.700 0.014 0.000 0.741 95 E HN 0.696 nan 8.360 nan 0.000 0.458 96 N N -1.969 116.752 118.700 0.035 0.000 2.209 96 N HA -0.000 4.739 4.740 -0.001 0.000 0.249 96 N C 1.319 176.877 175.510 0.080 0.000 1.146 96 N CA 0.096 53.198 53.050 0.086 0.000 0.800 96 N CB -0.063 38.523 38.487 0.163 0.000 1.521 96 N HN 0.177 nan 8.380 nan 0.000 0.498 97 H N 0.307 119.283 119.070 -0.157 0.000 2.525 97 H HA 0.171 4.727 4.556 -0.001 0.000 0.275 97 H C 0.983 176.167 175.328 -0.240 0.000 0.984 97 H CA 0.015 55.974 56.048 -0.148 0.000 1.264 97 H CB 0.678 30.411 29.762 -0.048 0.000 1.432 97 H HN 0.183 nan 8.280 nan 0.000 0.549 98 C N 0.000 119.075 119.300 -0.375 0.000 2.653 98 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 98 C CA 0.000 58.828 59.018 -0.317 0.000 1.963 98 C CB 0.000 27.509 27.740 -0.384 0.000 2.134 98 C HN 0.000 nan 8.230 nan 0.000 0.568