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 3jvo_1_K DATA FIRST_RESID 2 DATA SEQUENCE AIDVLDVISL SLFKQQIEFE EDDRDELITL YAQAAFDYCX RWCDEPAWKV DATA SEQUENCE AADIPAAVKG AVLLVFADXF EHRTAQSEVQ LYENAAAERX XFIHRN 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 0.000 177.660 177.584 0.126 0.000 1.274 2 A CA 0.000 52.098 52.037 0.102 0.000 0.836 2 A CB 0.000 19.048 19.000 0.080 0.000 0.831 3 I N 1.915 122.605 120.570 0.200 0.000 2.396 3 I HA 0.328 4.498 4.170 0.000 0.000 0.292 3 I C -0.562 175.651 176.117 0.160 0.000 0.999 3 I CA -0.552 60.872 61.300 0.205 0.000 1.310 3 I CB 1.266 39.462 38.000 0.327 0.000 1.404 3 I HN 0.182 nan 8.210 nan 0.000 0.496 4 D N 5.184 125.594 120.400 0.017 0.000 2.280 4 D HA 0.058 4.698 4.640 0.000 0.000 0.243 4 D C 0.771 176.916 176.300 -0.259 0.000 1.129 4 D CA -0.150 53.813 54.000 -0.061 0.000 0.848 4 D CB 1.922 42.700 40.800 -0.037 0.000 1.107 4 D HN 0.333 nan 8.370 nan 0.000 0.471 5 V N 5.290 124.961 119.914 -0.405 0.000 2.453 5 V HA -0.215 3.905 4.120 0.000 0.000 0.252 5 V C 1.983 177.921 176.094 -0.260 0.000 1.068 5 V CA 1.688 63.593 62.300 -0.658 0.000 1.070 5 V CB -0.340 31.235 31.823 -0.412 0.000 0.664 5 V HN 0.652 nan 8.190 nan 0.000 0.461 6 L N -0.307 120.842 121.223 -0.125 0.000 2.465 6 L HA -0.030 4.310 4.340 0.000 0.000 0.224 6 L C 1.899 178.724 176.870 -0.076 0.000 1.145 6 L CA 1.019 55.834 54.840 -0.042 0.000 0.834 6 L CB -0.569 41.475 42.059 -0.024 0.000 0.944 6 L HN 0.338 nan 8.230 nan 0.000 0.451 7 D N -0.783 119.551 120.400 -0.111 0.000 2.347 7 D HA -0.041 4.599 4.640 0.000 0.000 0.213 7 D C 2.106 178.332 176.300 -0.123 0.000 0.985 7 D CA 0.661 54.603 54.000 -0.096 0.000 0.879 7 D CB 0.519 41.275 40.800 -0.073 0.000 0.919 7 D HN 0.124 nan 8.370 nan 0.000 0.526 8 V N 0.205 120.007 119.914 -0.186 0.000 2.581 8 V HA 0.141 4.261 4.120 0.000 0.000 0.240 8 V C 0.985 176.960 176.094 -0.198 0.000 1.054 8 V CA 0.637 62.821 62.300 -0.193 0.000 1.076 8 V CB 0.693 32.354 31.823 -0.270 0.000 0.748 8 V HN 0.009 nan 8.190 nan 0.000 0.474 9 I N 0.736 121.171 120.570 -0.225 0.000 2.478 9 I HA 0.315 4.485 4.170 0.000 0.000 0.287 9 I C 0.068 176.052 176.117 -0.222 0.000 1.042 9 I CA -0.331 60.758 61.300 -0.352 0.000 1.067 9 I CB 2.133 39.661 38.000 -0.786 0.000 1.233 9 I HN 0.181 nan 8.210 nan 0.000 0.431 10 S N 5.143 120.737 115.700 -0.178 0.000 2.584 10 S HA 0.129 4.599 4.470 0.000 0.000 0.270 10 S C 0.999 175.613 174.600 0.023 0.000 1.346 10 S CA -0.595 57.567 58.200 -0.063 0.000 1.018 10 S CB 1.262 64.422 63.200 -0.067 0.000 0.899 10 S HN 0.636 nan 8.310 nan 0.000 0.542 11 L N 2.326 123.596 121.223 0.079 0.000 2.043 11 L HA -0.099 4.242 4.340 0.000 0.000 0.212 11 L C 2.717 179.635 176.870 0.080 0.000 1.075 11 L CA 2.523 57.432 54.840 0.114 0.000 0.752 11 L CB -1.414 40.675 42.059 0.050 0.000 0.891 11 L HN 1.022 nan 8.230 nan 0.000 0.432 12 S N -1.099 114.617 115.700 0.026 0.000 2.383 12 S HA -0.197 4.273 4.470 0.000 0.000 0.229 12 S C 2.070 176.658 174.600 -0.020 0.000 1.030 12 S CA 1.662 59.867 58.200 0.010 0.000 1.002 12 S CB -0.449 62.747 63.200 -0.008 0.000 0.829 12 S HN 0.518 nan 8.310 nan 0.000 0.467 13 L N -0.470 120.701 121.223 -0.087 0.000 2.027 13 L HA -0.002 4.338 4.340 0.000 0.000 0.206 13 L C 2.383 179.140 176.870 -0.189 0.000 1.074 13 L CA 1.332 56.073 54.840 -0.165 0.000 0.745 13 L CB -0.626 41.269 42.059 -0.273 0.000 0.898 13 L HN 0.291 nan 8.230 nan 0.000 0.433 14 F N 0.767 120.570 119.950 -0.245 0.000 2.120 14 F HA -0.301 4.226 4.527 0.000 0.000 0.300 14 F C 2.502 178.202 175.800 -0.166 0.000 1.095 14 F CA 1.663 59.385 58.000 -0.463 0.000 1.249 14 F CB -0.473 38.067 39.000 -0.768 0.000 0.995 14 F HN -0.039 nan 8.300 nan 0.000 0.480 15 K N -0.308 120.163 120.400 0.118 0.000 2.057 15 K HA -0.183 4.137 4.320 0.000 0.000 0.206 15 K C 2.030 178.694 176.600 0.106 0.000 1.050 15 K CA 1.414 57.785 56.287 0.141 0.000 0.935 15 K CB -0.327 32.267 32.500 0.157 0.000 0.715 15 K HN 0.342 nan 8.250 nan 0.000 0.439 16 Q N 0.533 120.365 119.800 0.053 0.000 2.135 16 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 16 Q C 2.222 178.247 176.000 0.042 0.000 0.981 16 Q CA 1.540 57.361 55.803 0.030 0.000 0.856 16 Q CB -0.099 28.635 28.738 -0.007 0.000 0.902 16 Q HN 0.221 nan 8.270 nan 0.000 0.425 17 Q N 1.362 121.195 119.800 0.054 0.000 2.077 17 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 17 Q C 1.662 177.731 176.000 0.116 0.000 0.989 17 Q CA 1.791 57.652 55.803 0.096 0.000 0.853 17 Q CB -0.185 28.658 28.738 0.175 0.000 0.907 17 Q HN 0.650 nan 8.270 nan 0.000 0.418 18 I N -3.002 117.637 120.570 0.116 0.000 3.875 18 I HA 0.258 4.428 4.170 0.000 0.000 0.329 18 I C -0.480 175.657 176.117 0.034 0.000 1.295 18 I CA 0.096 61.396 61.300 -0.001 0.000 1.129 18 I CB -0.307 37.489 38.000 -0.340 0.000 1.008 18 I HN 0.074 nan 8.210 nan 0.000 0.413 19 E N 0.944 121.184 120.200 0.066 0.000 2.360 19 E HA -0.273 4.077 4.350 0.000 0.000 0.238 19 E C -0.392 176.272 176.600 0.107 0.000 1.186 19 E CA 0.278 56.721 56.400 0.072 0.000 0.719 19 E CB -1.534 28.201 29.700 0.057 0.000 1.236 19 E HN 0.610 nan 8.360 nan 0.000 0.386 20 F N 0.696 120.607 119.950 -0.064 0.000 2.361 20 F HA 0.274 4.802 4.527 0.000 0.000 0.364 20 F C 0.732 176.525 175.800 -0.012 0.000 1.120 20 F CA -0.657 57.312 58.000 -0.052 0.000 1.102 20 F CB 0.917 39.815 39.000 -0.169 0.000 1.183 20 F HN -0.155 nan 8.300 nan 0.000 0.476 21 E N 3.322 123.313 120.200 -0.347 0.000 2.405 21 E HA 0.129 4.479 4.350 0.000 0.000 0.214 21 E C -0.371 176.055 176.600 -0.289 0.000 1.101 21 E CA 0.024 56.291 56.400 -0.222 0.000 1.254 21 E CB 0.120 29.738 29.700 -0.135 0.000 1.240 21 E HN 0.417 nan 8.360 nan 0.000 0.439 22 E N -0.177 119.751 120.200 -0.453 0.000 2.320 22 E HA 0.204 4.554 4.350 0.000 0.000 0.264 22 E C -0.263 176.384 176.600 0.079 0.000 0.923 22 E CA -0.395 55.875 56.400 -0.217 0.000 0.796 22 E CB 1.430 30.937 29.700 -0.321 0.000 1.262 22 E HN -0.033 nan 8.360 nan 0.000 0.428 23 D N -0.072 120.381 120.400 0.087 0.000 2.433 23 D HA -0.014 4.626 4.640 0.000 0.000 0.211 23 D C 0.376 176.752 176.300 0.127 0.000 1.114 23 D CA 0.180 54.249 54.000 0.115 0.000 0.837 23 D CB 0.368 41.203 40.800 0.060 0.000 0.984 23 D HN 0.337 nan 8.370 nan 0.000 0.505 24 D N -0.193 120.299 120.400 0.155 0.000 2.328 24 D HA -0.026 4.614 4.640 0.000 0.000 0.226 24 D C 0.976 177.363 176.300 0.145 0.000 1.066 24 D CA 0.049 54.125 54.000 0.127 0.000 0.861 24 D CB 0.250 41.113 40.800 0.105 0.000 0.912 24 D HN -0.073 nan 8.370 nan 0.000 0.521 25 R N 0.332 120.949 120.500 0.196 0.000 2.616 25 R HA 0.135 4.475 4.340 0.000 0.000 0.427 25 R C 0.123 176.450 176.300 0.044 0.000 1.030 25 R CA -0.262 55.904 56.100 0.110 0.000 1.133 25 R CB 0.401 30.768 30.300 0.111 0.000 1.444 25 R HN 0.012 nan 8.270 nan 0.000 0.578 26 D N 1.378 121.814 120.400 0.061 0.000 2.123 26 D HA -0.206 4.434 4.640 0.000 0.000 0.196 26 D C 1.630 177.915 176.300 -0.025 0.000 0.992 26 D CA 1.352 55.370 54.000 0.029 0.000 0.833 26 D CB 0.353 41.175 40.800 0.036 0.000 0.954 26 D HN 0.410 nan 8.370 nan 0.000 0.455 27 E N -0.174 120.004 120.200 -0.036 0.000 2.047 27 E HA -0.151 4.199 4.350 0.000 0.000 0.191 27 E C 2.103 178.622 176.600 -0.135 0.000 0.987 27 E CA 0.386 56.746 56.400 -0.067 0.000 0.799 27 E CB -0.082 29.588 29.700 -0.049 0.000 0.752 27 E HN 0.078 nan 8.360 nan 0.000 0.449 28 L N 1.099 122.216 121.223 -0.176 0.000 2.017 28 L HA -0.147 4.193 4.340 0.000 0.000 0.208 28 L C 2.170 178.732 176.870 -0.513 0.000 1.073 28 L CA 1.605 56.224 54.840 -0.369 0.000 0.745 28 L CB -0.374 41.487 42.059 -0.329 0.000 0.894 28 L HN 0.263 nan 8.230 nan 0.000 0.432 29 I N -1.099 119.333 120.570 -0.229 0.000 2.208 29 I HA -0.330 3.840 4.170 0.000 0.000 0.245 29 I C 2.200 178.298 176.117 -0.031 0.000 1.097 29 I CA 1.745 63.042 61.300 -0.004 0.000 1.363 29 I CB -0.649 37.390 38.000 0.065 0.000 1.051 29 I HN 0.301 nan 8.210 nan 0.000 0.413 30 T N 1.248 115.736 114.554 -0.112 0.000 2.746 30 T HA -0.201 4.149 4.350 0.000 0.000 0.267 30 T C 1.954 176.585 174.700 -0.114 0.000 1.039 30 T CA 1.272 63.293 62.100 -0.133 0.000 1.142 30 T CB -0.347 68.466 68.868 -0.091 0.000 0.866 30 T HN 0.323 nan 8.240 nan 0.000 0.444 31 L N -0.218 120.923 121.223 -0.136 0.000 2.017 31 L HA -0.164 4.176 4.340 0.000 0.000 0.208 31 L C 2.347 179.227 176.870 0.017 0.000 1.073 31 L CA 1.657 56.437 54.840 -0.099 0.000 0.745 31 L CB -0.393 41.563 42.059 -0.171 0.000 0.894 31 L HN 0.224 nan 8.230 nan 0.000 0.432 32 Y N 0.172 120.489 120.300 0.027 0.000 2.165 32 Y HA -0.243 4.308 4.550 0.000 0.000 0.286 32 Y C 2.683 178.666 175.900 0.137 0.000 1.155 32 Y CA 0.814 58.953 58.100 0.067 0.000 1.164 32 Y CB -1.447 37.024 38.460 0.019 0.000 0.978 32 Y HN 0.313 nan 8.280 nan 0.000 0.513 33 A N -0.136 122.760 122.820 0.126 0.000 1.902 33 A HA -0.243 4.077 4.320 0.000 0.000 0.217 33 A C 2.188 179.739 177.584 -0.055 0.000 1.181 33 A CA 1.769 53.573 52.037 -0.389 0.000 0.623 33 A CB -0.743 17.514 19.000 -1.238 0.000 0.818 33 A HN 0.535 nan 8.150 nan 0.000 0.443 34 Q N -0.666 119.140 119.800 0.010 0.000 2.084 34 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 34 Q C 2.454 178.580 176.000 0.211 0.000 0.978 34 Q CA 1.400 57.278 55.803 0.124 0.000 0.844 34 Q CB -0.384 28.399 28.738 0.075 0.000 0.898 34 Q HN 0.684 nan 8.270 nan 0.000 0.426 35 A N 1.145 124.076 122.820 0.185 0.000 1.877 35 A HA -0.139 4.182 4.320 0.000 0.000 0.216 35 A C 2.324 180.057 177.584 0.247 0.000 1.186 35 A CA 1.617 53.772 52.037 0.197 0.000 0.620 35 A CB -0.955 18.149 19.000 0.174 0.000 0.822 35 A HN 0.403 nan 8.150 nan 0.000 0.443 36 A N -1.162 121.819 122.820 0.268 0.000 1.883 36 A HA -0.123 4.197 4.320 0.000 0.000 0.217 36 A C 2.084 179.900 177.584 0.386 0.000 1.186 36 A CA 1.848 54.076 52.037 0.318 0.000 0.624 36 A CB -0.777 18.445 19.000 0.370 0.000 0.822 36 A HN 0.687 nan 8.150 nan 0.000 0.444 37 F N 0.995 121.076 119.950 0.218 0.000 2.113 37 F HA -0.131 4.396 4.527 0.000 0.000 0.297 37 F C 1.923 177.839 175.800 0.194 0.000 1.103 37 F CA 1.948 60.069 58.000 0.201 0.000 1.248 37 F CB -0.393 38.707 39.000 0.167 0.000 0.999 37 F HN 0.353 nan 8.300 nan 0.000 0.475 38 D N -0.916 119.604 120.400 0.200 0.000 2.104 38 D HA -0.291 4.349 4.640 0.000 0.000 0.194 38 D C 2.201 178.560 176.300 0.098 0.000 0.994 38 D CA 1.668 55.723 54.000 0.091 0.000 0.830 38 D CB -0.692 40.203 40.800 0.160 0.000 0.959 38 D HN 0.427 nan 8.370 nan 0.000 0.452 39 Y N 0.954 121.301 120.300 0.080 0.000 2.070 39 Y HA -0.132 4.418 4.550 0.000 0.000 0.280 39 Y C 1.415 177.387 175.900 0.119 0.000 1.148 39 Y CA 0.992 59.151 58.100 0.099 0.000 1.125 39 Y CB -0.622 37.895 38.460 0.095 0.000 0.975 39 Y HN 0.051 nan 8.280 nan 0.000 0.492 43 W N 2.067 123.210 121.300 -0.262 0.000 2.381 43 W HA -0.099 4.561 4.660 0.000 0.000 0.301 43 W C 1.838 178.278 176.519 -0.132 0.000 1.205 43 W CA 1.857 59.053 57.345 -0.250 0.000 1.285 43 W CB 0.021 29.241 29.460 -0.400 0.000 1.133 43 W HN 0.150 nan 8.180 nan 0.000 0.521 44 C N -0.682 118.749 119.300 0.217 0.000 2.485 44 C HA -0.019 4.441 4.460 0.000 0.000 0.278 44 C C 0.673 175.573 174.990 -0.149 0.000 1.356 44 C CA 0.901 59.997 59.018 0.130 0.000 1.747 44 C CB -1.274 26.667 27.740 0.336 0.000 2.001 44 C HN 0.485 nan 8.230 nan 0.000 0.501 45 D N 0.757 121.061 120.400 -0.160 0.000 2.697 45 D HA -0.189 4.452 4.640 0.000 0.000 0.238 45 D C -0.374 175.728 176.300 -0.330 0.000 1.152 45 D CA 0.584 54.452 54.000 -0.220 0.000 0.666 45 D CB -0.576 40.093 40.800 -0.217 0.000 1.037 45 D HN 0.557 nan 8.370 nan 0.000 0.423 46 E N 0.169 120.056 120.200 -0.521 0.000 2.073 46 E HA 0.382 4.732 4.350 0.000 0.000 0.269 46 E C -1.846 174.405 176.600 -0.582 0.000 0.917 46 E CA -2.057 53.859 56.400 -0.807 0.000 0.757 46 E CB 1.220 29.809 29.700 -1.851 0.000 1.111 46 E HN 0.049 nan 8.360 nan 0.000 0.410 47 P HA -0.071 nan 4.420 nan 0.000 0.218 47 P C 0.694 177.892 177.300 -0.169 0.000 1.149 47 P CA 1.095 64.075 63.100 -0.199 0.000 0.817 47 P CB 0.258 31.870 31.700 -0.147 0.000 0.785 48 A N -1.639 121.027 122.820 -0.257 0.000 2.225 48 A HA -0.102 4.218 4.320 0.000 0.000 0.215 48 A C 0.259 177.880 177.584 0.061 0.000 1.164 48 A CA 0.527 52.491 52.037 -0.122 0.000 0.710 48 A CB -0.994 17.932 19.000 -0.123 0.000 0.780 48 A HN 0.184 nan 8.150 nan 0.000 0.473 49 W N -0.047 121.253 121.300 -0.001 0.000 2.316 49 W HA 0.560 5.220 4.660 0.000 0.000 0.308 49 W C 0.484 177.017 176.519 0.024 0.000 1.106 49 W CA -1.063 56.288 57.345 0.010 0.000 1.262 49 W CB 0.548 30.015 29.460 0.012 0.000 1.233 49 W HN 0.138 nan 8.180 nan 0.000 0.447 50 K N 1.585 122.125 120.400 0.232 0.000 2.474 50 K HA 0.120 4.440 4.320 0.000 0.000 0.204 50 K C 0.508 177.184 176.600 0.127 0.000 1.220 50 K CA 0.302 56.678 56.287 0.148 0.000 0.966 50 K CB 1.161 33.719 32.500 0.096 0.000 1.049 50 K HN 0.225 nan 8.250 nan 0.000 0.554 51 V N -3.104 116.880 119.914 0.118 0.000 3.046 51 V HA 0.608 4.728 4.120 0.000 0.000 0.316 51 V C 1.059 177.193 176.094 0.067 0.000 1.104 51 V CA -0.679 61.669 62.300 0.079 0.000 1.006 51 V CB 1.523 33.374 31.823 0.047 0.000 1.058 51 V HN 0.014 nan 8.190 nan 0.000 0.440 52 A N 1.576 124.417 122.820 0.035 0.000 1.917 52 A HA -0.065 4.256 4.320 0.000 0.000 0.219 52 A C 2.165 179.725 177.584 -0.040 0.000 1.182 52 A CA 2.718 54.753 52.037 -0.004 0.000 0.633 52 A CB -1.060 17.915 19.000 -0.041 0.000 0.819 52 A HN 1.847 nan 8.150 nan 0.000 0.448 53 A N -0.785 122.013 122.820 -0.036 0.000 2.168 53 A HA -0.056 4.264 4.320 0.000 0.000 0.215 53 A C 1.519 179.052 177.584 -0.086 0.000 1.152 53 A CA 1.486 53.488 52.037 -0.058 0.000 0.716 53 A CB -0.375 18.603 19.000 -0.036 0.000 0.794 53 A HN 0.453 nan 8.150 nan 0.000 0.465 54 D N -0.202 120.152 120.400 -0.077 0.000 2.277 54 D HA 0.050 4.690 4.640 0.000 0.000 0.208 54 D C 0.420 176.449 176.300 -0.452 0.000 0.962 54 D CA 0.412 54.335 54.000 -0.128 0.000 0.865 54 D CB -0.091 40.740 40.800 0.052 0.000 0.939 54 D HN 0.452 nan 8.370 nan 0.000 0.510 55 I N 2.882 123.184 120.570 -0.448 0.000 2.517 55 I HA 0.061 4.231 4.170 0.000 0.000 0.285 55 I C -1.953 173.800 176.117 -0.607 0.000 1.106 55 I CA -1.511 59.356 61.300 -0.722 0.000 1.402 55 I CB 0.633 38.440 38.000 -0.322 0.000 1.399 55 I HN -0.215 nan 8.210 nan 0.000 0.535 56 P HA 0.106 nan 4.420 nan 0.000 0.272 56 P C 0.319 177.437 177.300 -0.303 0.000 1.230 56 P CA -0.356 62.422 63.100 -0.536 0.000 0.788 56 P CB 0.836 32.008 31.700 -0.880 0.000 0.949 57 A N 1.926 124.651 122.820 -0.160 0.000 1.902 57 A HA -0.133 4.187 4.320 0.000 0.000 0.217 57 A C 2.125 179.693 177.584 -0.026 0.000 1.181 57 A CA 2.133 54.123 52.037 -0.080 0.000 0.623 57 A CB -1.699 17.278 19.000 -0.039 0.000 0.818 57 A HN 0.562 nan 8.150 nan 0.000 0.443 58 A N -0.683 122.164 122.820 0.045 0.000 1.972 58 A HA 0.048 4.368 4.320 0.000 0.000 0.219 58 A C 2.166 179.808 177.584 0.096 0.000 1.169 58 A CA 1.689 53.793 52.037 0.112 0.000 0.635 58 A CB -0.699 18.439 19.000 0.229 0.000 0.810 58 A HN 0.380 nan 8.150 nan 0.000 0.446 59 V N -0.052 119.887 119.914 0.042 0.000 2.453 59 V HA -0.224 3.896 4.120 0.000 0.000 0.247 59 V C 2.351 178.469 176.094 0.040 0.000 1.048 59 V CA 2.159 64.483 62.300 0.040 0.000 1.049 59 V CB -0.622 31.159 31.823 -0.069 0.000 0.672 59 V HN 0.537 nan 8.190 nan 0.000 0.457 60 K N 0.552 120.942 120.400 -0.017 0.000 2.063 60 K HA -0.127 4.193 4.320 0.000 0.000 0.208 60 K C 2.265 178.865 176.600 0.001 0.000 1.048 60 K CA 1.541 57.819 56.287 -0.016 0.000 0.928 60 K CB -0.685 31.764 32.500 -0.085 0.000 0.713 60 K HN 0.547 nan 8.250 nan 0.000 0.442 61 G N 1.181 109.987 108.800 0.010 0.000 2.446 61 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 61 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 61 G C 1.637 176.575 174.900 0.063 0.000 1.168 61 G CA 1.019 46.135 45.100 0.026 0.000 0.771 61 G HN 0.367 nan 8.290 nan 0.000 0.551 62 A N 0.108 122.976 122.820 0.079 0.000 1.902 62 A HA 0.059 4.379 4.320 0.000 0.000 0.217 62 A C 2.620 180.290 177.584 0.144 0.000 1.181 62 A CA 1.867 53.959 52.037 0.092 0.000 0.623 62 A CB -0.740 18.306 19.000 0.077 0.000 0.818 62 A HN 0.271 nan 8.150 nan 0.000 0.443 63 V N 0.227 120.249 119.914 0.180 0.000 2.282 63 V HA -0.302 3.818 4.120 0.000 0.000 0.249 63 V C 2.580 178.870 176.094 0.327 0.000 1.057 63 V CA 2.138 64.606 62.300 0.281 0.000 1.032 63 V CB -0.778 31.247 31.823 0.338 0.000 0.645 63 V HN 0.584 nan 8.190 nan 0.000 0.447 64 L N -1.014 120.336 121.223 0.213 0.000 2.083 64 L HA -0.184 4.156 4.340 0.000 0.000 0.209 64 L C 2.386 179.436 176.870 0.299 0.000 1.083 64 L CA 1.368 56.354 54.840 0.243 0.000 0.752 64 L CB -0.489 41.604 42.059 0.057 0.000 0.899 64 L HN 0.319 nan 8.230 nan 0.000 0.433 65 L N -1.127 120.208 121.223 0.188 0.000 2.017 65 L HA -0.198 4.142 4.340 0.000 0.000 0.208 65 L C 2.502 179.449 176.870 0.129 0.000 1.073 65 L CA 0.948 55.871 54.840 0.137 0.000 0.745 65 L CB -0.541 41.569 42.059 0.086 0.000 0.894 65 L HN 0.042 nan 8.230 nan 0.000 0.432 66 V N -0.410 119.593 119.914 0.149 0.000 2.358 66 V HA -0.301 3.819 4.120 0.000 0.000 0.246 66 V C 2.237 178.390 176.094 0.098 0.000 1.047 66 V CA 1.855 64.208 62.300 0.089 0.000 1.035 66 V CB -0.628 31.264 31.823 0.115 0.000 0.658 66 V HN 0.389 nan 8.190 nan 0.000 0.452 67 F N 1.983 121.991 119.950 0.096 0.000 2.095 67 F HA -0.216 4.311 4.527 0.000 0.000 0.298 67 F C 2.241 178.053 175.800 0.019 0.000 1.104 67 F CA 1.855 59.908 58.000 0.088 0.000 1.232 67 F CB -0.627 38.519 39.000 0.242 0.000 0.987 67 F HN 0.064 nan 8.300 nan 0.000 0.475 68 A N -0.424 122.326 122.820 -0.117 0.000 1.930 68 A HA -0.092 4.229 4.320 0.000 0.000 0.217 68 A C 1.160 178.585 177.584 -0.264 0.000 1.175 68 A CA 1.050 52.936 52.037 -0.252 0.000 0.627 68 A CB -1.163 17.868 19.000 0.051 0.000 0.815 68 A HN 0.556 nan 8.150 nan 0.000 0.443 72 E N 0.317 120.236 120.200 -0.469 0.000 2.170 72 E HA 0.045 4.395 4.350 0.000 0.000 0.191 72 E C -0.273 175.971 176.600 -0.593 0.000 0.981 72 E CA 1.021 57.079 56.400 -0.570 0.000 0.830 72 E CB -0.273 28.980 29.700 -0.745 0.000 0.775 72 E HN 0.571 nan 8.360 nan 0.000 0.470 73 H N 0.090 119.018 119.070 -0.237 0.000 2.786 73 H HA 0.360 4.916 4.556 0.000 0.000 0.284 73 H C 0.744 175.945 175.328 -0.212 0.000 1.104 73 H CA -0.367 55.569 56.048 -0.188 0.000 1.339 73 H CB 0.961 30.634 29.762 -0.148 0.000 1.427 73 H HN -0.137 nan 8.280 nan 0.000 0.497 74 R N 1.125 121.568 120.500 -0.095 0.000 2.312 74 R HA 0.055 4.395 4.340 0.000 0.000 0.205 74 R C 0.187 176.451 176.300 -0.060 0.000 0.904 74 R CA 0.265 56.297 56.100 -0.114 0.000 1.052 74 R CB 0.504 30.727 30.300 -0.128 0.000 1.014 74 R HN 0.513 nan 8.270 nan 0.000 0.503 75 T N -3.550 110.976 114.554 -0.046 0.000 2.885 75 T HA 0.532 4.882 4.350 0.000 0.000 0.285 75 T C 0.968 175.642 174.700 -0.044 0.000 1.019 75 T CA -0.589 61.488 62.100 -0.039 0.000 1.010 75 T CB 2.369 71.215 68.868 -0.037 0.000 1.022 75 T HN -0.025 nan 8.240 nan 0.000 0.466 76 A N 1.506 124.303 122.820 -0.038 0.000 2.067 76 A HA 0.122 4.442 4.320 0.000 0.000 0.219 76 A C 0.948 178.503 177.584 -0.049 0.000 1.158 76 A CA 0.794 52.806 52.037 -0.041 0.000 0.661 76 A CB -0.409 18.574 19.000 -0.028 0.000 0.801 76 A HN 0.847 nan 8.150 nan 0.000 0.452 77 Q N -0.653 119.118 119.800 -0.048 0.000 2.397 77 Q HA 0.556 4.897 4.340 0.000 0.000 0.275 77 Q C -1.067 174.897 176.000 -0.060 0.000 1.090 77 Q CA -0.511 55.259 55.803 -0.055 0.000 0.809 77 Q CB 2.309 31.021 28.738 -0.044 0.000 1.362 77 Q HN 0.377 nan 8.270 nan 0.000 0.431 78 S N -0.350 115.305 115.700 -0.074 0.000 2.570 78 S HA 0.356 4.826 4.470 0.000 0.000 0.286 78 S C 0.038 174.597 174.600 -0.068 0.000 1.099 78 S CA -0.853 57.303 58.200 -0.073 0.000 0.913 78 S CB 1.766 64.906 63.200 -0.100 0.000 1.085 78 S HN 0.675 nan 8.310 nan 0.000 0.480 79 E N 0.012 120.181 120.200 -0.053 0.000 2.358 79 E HA 0.058 4.408 4.350 0.000 0.000 0.195 79 E C 0.575 177.144 176.600 -0.052 0.000 1.010 79 E CA 0.700 57.073 56.400 -0.044 0.000 0.856 79 E CB 0.129 29.811 29.700 -0.029 0.000 0.795 79 E HN 0.613 nan 8.360 nan 0.000 0.504 80 V N -0.234 119.641 119.914 -0.066 0.000 2.459 80 V HA 0.331 4.451 4.120 0.000 0.000 0.295 80 V C -0.343 175.664 176.094 -0.144 0.000 1.029 80 V CA -1.351 60.903 62.300 -0.076 0.000 0.874 80 V CB 1.726 33.525 31.823 -0.041 0.000 0.985 80 V HN -0.128 nan 8.190 nan 0.000 0.438 81 Q N 3.460 123.149 119.800 -0.184 0.000 2.315 81 Q HA 0.352 4.692 4.340 0.000 0.000 0.289 81 Q C -0.969 174.742 176.000 -0.482 0.000 1.044 81 Q CA 0.534 56.126 55.803 -0.352 0.000 0.920 81 Q CB 0.640 29.108 28.738 -0.450 0.000 1.214 81 Q HN 0.859 nan 8.270 nan 0.000 0.392 82 L N 4.682 125.612 121.223 -0.489 0.000 2.317 82 L HA 0.436 4.776 4.340 0.000 0.000 0.281 82 L C -0.934 175.630 176.870 -0.510 0.000 1.024 82 L CA -0.947 53.634 54.840 -0.432 0.000 0.810 82 L CB 0.888 42.731 42.059 -0.359 0.000 1.240 82 L HN 0.712 nan 8.230 nan 0.000 0.427 83 Y N 0.736 120.983 120.300 -0.088 0.000 2.377 83 Y HA 0.242 4.793 4.550 0.001 0.000 0.339 83 Y C 0.364 176.236 175.900 -0.048 0.000 1.011 83 Y CA -0.720 57.347 58.100 -0.055 0.000 1.093 83 Y CB 1.348 39.785 38.460 -0.038 0.000 1.201 83 Y HN 0.484 nan 8.280 nan 0.000 0.455 84 E N 2.758 123.018 120.200 0.100 0.000 2.417 84 E HA -0.084 4.266 4.350 0.000 0.000 0.261 84 E C -0.437 176.201 176.600 0.063 0.000 1.000 84 E CA -0.246 56.185 56.400 0.051 0.000 0.919 84 E CB 0.458 30.177 29.700 0.031 0.000 0.955 84 E HN 0.557 nan 8.360 nan 0.000 0.455 85 N N 3.708 122.435 118.700 0.045 0.000 2.399 85 N HA 0.036 4.776 4.740 0.000 0.000 0.259 85 N C 0.371 175.893 175.510 0.020 0.000 1.160 85 N CA 0.354 53.425 53.050 0.036 0.000 0.946 85 N CB 1.127 39.639 38.487 0.040 0.000 1.156 85 N HN 0.532 nan 8.380 nan 0.000 0.489 86 A N 4.161 126.989 122.820 0.014 0.000 2.032 86 A HA -0.138 4.182 4.320 0.000 0.000 0.221 86 A C 2.102 179.687 177.584 0.002 0.000 1.165 86 A CA 1.818 53.857 52.037 0.003 0.000 0.645 86 A CB -0.766 18.232 19.000 -0.003 0.000 0.807 86 A HN 0.771 nan 8.150 nan 0.000 0.453 87 A N -0.122 122.704 122.820 0.011 0.000 1.940 87 A HA 0.093 4.413 4.320 0.000 0.000 0.219 87 A C 2.476 180.070 177.584 0.018 0.000 1.176 87 A CA 2.143 54.192 52.037 0.019 0.000 0.631 87 A CB -0.922 18.093 19.000 0.025 0.000 0.814 87 A HN 1.060 nan 8.150 nan 0.000 0.446 88 A N -0.445 122.379 122.820 0.007 0.000 1.855 88 A HA -0.169 4.151 4.320 0.000 0.000 0.215 88 A C 2.018 179.566 177.584 -0.061 0.000 1.191 88 A CA 1.859 53.890 52.037 -0.009 0.000 0.613 88 A CB -0.587 18.407 19.000 -0.011 0.000 0.829 88 A HN 0.620 nan 8.150 nan 0.000 0.442 89 E N -0.151 120.001 120.200 -0.081 0.000 2.077 89 E HA -0.128 4.222 4.350 0.000 0.000 0.193 89 E C 1.177 177.779 176.600 0.004 0.000 0.989 89 E CA 0.473 56.795 56.400 -0.129 0.000 0.800 89 E CB -0.017 29.647 29.700 -0.060 0.000 0.746 89 E HN 0.570 nan 8.360 nan 0.000 0.452 94 I N 1.159 121.874 120.570 0.243 0.000 2.567 94 I HA -0.145 4.025 4.170 0.000 0.000 0.257 94 I C 0.923 176.885 176.117 -0.258 0.000 1.184 94 I CA 2.008 63.298 61.300 -0.017 0.000 1.451 94 I CB -0.409 37.586 38.000 -0.008 0.000 1.089 94 I HN 0.296 nan 8.210 nan 0.000 0.441 95 H N -1.929 117.225 119.070 0.141 0.000 2.567 95 H HA 0.284 4.840 4.556 0.000 0.000 0.267 95 H C 0.385 175.793 175.328 0.133 0.000 1.148 95 H CA -0.556 55.607 56.048 0.192 0.000 1.031 95 H CB 0.204 30.185 29.762 0.365 0.000 1.691 95 H HN -0.002 nan 8.280 nan 0.000 0.588 96 R N 1.100 121.639 120.500 0.064 0.000 2.590 96 R HA 0.042 4.382 4.340 0.000 0.000 0.274 96 R C 0.135 176.333 176.300 -0.171 0.000 1.061 96 R CA -0.240 55.804 56.100 -0.093 0.000 1.081 96 R CB 0.308 30.443 30.300 -0.276 0.000 0.984 96 R HN 0.194 nan 8.270 nan 0.000 0.448 97 N N 0.000 118.569 118.700 -0.218 0.000 1.763 97 N HA 0.000 4.740 4.740 0.000 0.000 0.220 97 N CA 0.000 52.919 53.050 -0.218 0.000 0.885 97 N CB 0.000 38.334 38.487 -0.255 0.000 1.341 97 N HN 0.000 nan 8.380 nan 0.000 0.667