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 1z21_1_A DATA FIRST_RESID 42 DATA SEQUENCE SAEKTREVLW QQYYASNPPD HAVLEVLATP VREALLARFG QHQGSVVPAI DATA SEQUENCE DLPELRSVLQ QFDSFGKRWE AILLQVLEGI XXXXXXXXLP YLSELINKEL DATA SEQUENCE MILL 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 42 S HA 0.000 nan 4.470 nan 0.000 0.327 42 S C 0.000 174.626 174.600 0.043 0.000 1.055 42 S CA 0.000 58.220 58.200 0.034 0.000 1.107 42 S CB 0.000 63.220 63.200 0.033 0.000 0.593 43 A N 0.641 123.488 122.820 0.044 0.000 1.969 43 A HA 0.052 4.370 4.320 -0.003 0.000 0.218 43 A C 1.797 179.430 177.584 0.080 0.000 1.169 43 A CA 1.695 53.767 52.037 0.058 0.000 0.635 43 A CB -1.119 17.914 19.000 0.055 0.000 0.810 43 A HN 0.841 nan 8.150 nan 0.000 0.445 44 E N 0.109 120.355 120.200 0.078 0.000 2.077 44 E HA -0.189 4.160 4.350 -0.003 0.000 0.193 44 E C 1.990 178.655 176.600 0.109 0.000 0.989 44 E CA 1.344 57.805 56.400 0.101 0.000 0.800 44 E CB -0.167 29.582 29.700 0.082 0.000 0.746 44 E HN 0.592 nan 8.360 nan 0.000 0.452 45 K N 0.286 120.736 120.400 0.083 0.000 2.057 45 K HA -0.085 4.234 4.320 -0.003 0.000 0.207 45 K C 2.336 178.986 176.600 0.084 0.000 1.049 45 K CA 1.517 57.852 56.287 0.080 0.000 0.931 45 K CB -0.232 32.303 32.500 0.059 0.000 0.714 45 K HN 0.037 nan 8.250 nan 0.000 0.440 46 T N 1.017 115.614 114.554 0.071 0.000 2.746 46 T HA -0.169 4.179 4.350 -0.003 0.000 0.267 46 T C 1.872 176.613 174.700 0.067 0.000 1.039 46 T CA 1.349 63.484 62.100 0.058 0.000 1.142 46 T CB -0.147 68.747 68.868 0.043 0.000 0.866 46 T HN 0.265 nan 8.240 nan 0.000 0.444 47 R N 0.690 121.248 120.500 0.096 0.000 2.120 47 R HA -0.110 4.228 4.340 -0.003 0.000 0.234 47 R C 2.361 178.778 176.300 0.194 0.000 1.123 47 R CA 1.399 57.566 56.100 0.112 0.000 0.975 47 R CB -0.093 30.320 30.300 0.189 0.000 0.866 47 R HN 0.224 nan 8.270 nan 0.000 0.446 48 E N -0.180 120.155 120.200 0.226 0.000 2.106 48 E HA -0.101 4.247 4.350 -0.003 0.000 0.192 48 E C 1.734 178.467 176.600 0.221 0.000 0.984 48 E CA 1.155 57.723 56.400 0.279 0.000 0.806 48 E CB -0.001 29.820 29.700 0.201 0.000 0.750 48 E HN 0.166 nan 8.360 nan 0.000 0.458 49 V N 0.703 120.698 119.914 0.135 0.000 2.392 49 V HA -0.264 3.855 4.120 -0.003 0.000 0.249 49 V C 2.420 178.564 176.094 0.082 0.000 1.059 49 V CA 1.636 63.996 62.300 0.100 0.000 1.051 49 V CB -0.511 31.349 31.823 0.061 0.000 0.658 49 V HN 0.291 nan 8.190 nan 0.000 0.455 50 L N -1.789 119.450 121.223 0.027 0.000 2.017 50 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 50 L C 2.411 179.251 176.870 -0.050 0.000 1.073 50 L CA 2.143 56.933 54.840 -0.083 0.000 0.745 50 L CB -0.463 41.450 42.059 -0.242 0.000 0.894 50 L HN 0.365 nan 8.230 nan 0.000 0.432 51 W N 0.003 121.344 121.300 0.067 0.000 2.388 51 W HA -0.183 4.490 4.660 0.022 0.000 0.294 51 W C 2.755 179.379 176.519 0.176 0.000 1.212 51 W CA 0.599 57.999 57.345 0.092 0.000 1.271 51 W CB -0.126 29.428 29.460 0.158 0.000 1.126 51 W HN 0.172 nan 8.180 nan 0.000 0.535 52 Q N -0.233 119.791 119.800 0.374 0.000 2.061 52 Q HA -0.270 4.069 4.340 -0.003 0.000 0.204 52 Q C 2.302 178.425 176.000 0.205 0.000 0.984 52 Q CA 1.393 57.360 55.803 0.274 0.000 0.846 52 Q CB -0.406 28.440 28.738 0.180 0.000 0.902 52 Q HN 0.223 nan 8.270 nan 0.000 0.421 53 Q N -0.656 119.229 119.800 0.142 0.000 2.119 53 Q HA -0.155 4.184 4.340 -0.003 0.000 0.201 53 Q C 1.808 177.854 176.000 0.076 0.000 0.972 53 Q CA 1.143 56.995 55.803 0.083 0.000 0.847 53 Q CB -0.334 28.430 28.738 0.044 0.000 0.903 53 Q HN 0.482 nan 8.270 nan 0.000 0.433 54 Y N 0.163 120.443 120.300 -0.033 0.000 2.114 54 Y HA -0.281 4.265 4.550 -0.008 0.000 0.284 54 Y C 1.798 177.683 175.900 -0.026 0.000 1.143 54 Y CA 1.586 59.624 58.100 -0.104 0.000 1.135 54 Y CB -0.464 37.840 38.460 -0.260 0.000 0.980 54 Y HN 0.017 nan 8.280 nan 0.000 0.499 55 Y N -0.236 120.110 120.300 0.078 0.000 2.314 55 Y HA -0.012 4.534 4.550 -0.005 0.000 0.293 55 Y C 2.603 178.457 175.900 -0.076 0.000 1.129 55 Y CA 0.787 58.866 58.100 -0.034 0.000 1.201 55 Y CB -1.098 37.447 38.460 0.141 0.000 0.999 55 Y HN 0.260 nan 8.280 nan 0.000 0.541 56 A N 0.005 122.895 122.820 0.116 0.000 1.898 56 A HA -0.093 4.225 4.320 -0.003 0.000 0.216 56 A C 1.621 179.195 177.584 -0.017 0.000 1.181 56 A CA 0.863 52.931 52.037 0.051 0.000 0.620 56 A CB -1.199 17.834 19.000 0.054 0.000 0.819 56 A HN 0.370 nan 8.150 nan 0.000 0.442 57 S N 0.438 116.096 115.700 -0.070 0.000 2.563 57 S HA 0.193 4.662 4.470 -0.003 0.000 0.284 57 S C -0.143 174.387 174.600 -0.116 0.000 1.331 57 S CA 0.038 58.178 58.200 -0.101 0.000 1.047 57 S CB 0.326 63.443 63.200 -0.138 0.000 0.859 57 S HN 0.577 nan 8.310 nan 0.000 0.514 58 N N 2.527 121.175 118.700 -0.088 0.000 2.572 58 N HA 0.277 5.015 4.740 -0.003 0.000 0.287 58 N C -2.855 172.614 175.510 -0.068 0.000 1.136 58 N CA -1.076 51.928 53.050 -0.076 0.000 0.900 58 N CB 1.430 39.889 38.487 -0.047 0.000 1.484 58 N HN 0.672 nan 8.380 nan 0.000 0.526 59 P HA 0.380 nan 4.420 nan 0.000 0.273 59 P C -2.837 174.365 177.300 -0.164 0.000 1.250 59 P CA -0.883 62.156 63.100 -0.101 0.000 0.793 59 P CB -0.525 31.119 31.700 -0.093 0.000 1.011 60 P HA -0.013 nan 4.420 nan 0.000 0.261 60 P C -0.204 176.906 177.300 -0.317 0.000 1.183 60 P CA 0.549 63.471 63.100 -0.297 0.000 0.761 60 P CB 0.103 31.695 31.700 -0.180 0.000 0.785 61 D N 2.730 123.011 120.400 -0.198 0.000 2.365 61 D HA 0.010 4.648 4.640 -0.003 0.000 0.237 61 D C 0.813 177.153 176.300 0.067 0.000 1.190 61 D CA -0.143 53.791 54.000 -0.109 0.000 0.867 61 D CB 0.363 41.137 40.800 -0.044 0.000 1.050 61 D HN 0.364 nan 8.370 nan 0.000 0.491 62 H N 2.730 121.848 119.070 0.080 0.000 2.495 62 H HA 0.029 4.583 4.556 -0.004 0.000 0.287 62 H C 1.696 177.017 175.328 -0.011 0.000 1.033 62 H CA 0.967 57.045 56.048 0.050 0.000 1.307 62 H CB 0.060 29.839 29.762 0.028 0.000 1.401 62 H HN 0.535 nan 8.280 nan 0.000 0.555 63 A N 0.590 123.463 122.820 0.088 0.000 1.930 63 A HA -0.080 4.238 4.320 -0.003 0.000 0.217 63 A C 2.691 180.262 177.584 -0.021 0.000 1.175 63 A CA 1.331 53.380 52.037 0.021 0.000 0.627 63 A CB -0.662 18.341 19.000 0.005 0.000 0.815 63 A HN 0.217 nan 8.150 nan 0.000 0.443 64 V N -0.390 119.519 119.914 -0.008 0.000 2.358 64 V HA -0.198 3.920 4.120 -0.003 0.000 0.246 64 V C 2.454 178.439 176.094 -0.180 0.000 1.047 64 V CA 1.820 64.083 62.300 -0.062 0.000 1.035 64 V CB -0.723 31.102 31.823 0.004 0.000 0.658 64 V HN 0.559 nan 8.190 nan 0.000 0.452 65 L N 0.546 121.670 121.223 -0.165 0.000 2.131 65 L HA -0.138 4.201 4.340 -0.003 0.000 0.210 65 L C 2.385 179.080 176.870 -0.291 0.000 1.092 65 L CA 2.179 56.781 54.840 -0.397 0.000 0.759 65 L CB -0.647 41.196 42.059 -0.361 0.000 0.903 65 L HN 0.433 nan 8.230 nan 0.000 0.435 66 E N -0.810 119.293 120.200 -0.161 0.000 2.072 66 E HA -0.158 4.190 4.350 -0.003 0.000 0.191 66 E C 2.053 178.555 176.600 -0.164 0.000 0.985 66 E CA 1.757 58.072 56.400 -0.141 0.000 0.801 66 E CB -0.389 29.263 29.700 -0.079 0.000 0.750 66 E HN 0.313 nan 8.360 nan 0.000 0.452 67 V N 0.901 120.718 119.914 -0.162 0.000 2.287 67 V HA -0.282 3.837 4.120 -0.003 0.000 0.248 67 V C 2.565 178.521 176.094 -0.229 0.000 1.053 67 V CA 1.932 64.133 62.300 -0.165 0.000 1.027 67 V CB -0.607 31.132 31.823 -0.141 0.000 0.646 67 V HN 0.308 nan 8.190 nan 0.000 0.447 68 L N 0.056 121.077 121.223 -0.338 0.000 2.042 68 L HA -0.187 4.151 4.340 -0.003 0.000 0.210 68 L C 2.551 179.209 176.870 -0.353 0.000 1.076 68 L CA 1.724 56.301 54.840 -0.437 0.000 0.749 68 L CB -0.605 40.976 42.059 -0.797 0.000 0.893 68 L HN 0.381 nan 8.230 nan 0.000 0.432 69 A N -1.445 121.190 122.820 -0.310 0.000 2.119 69 A HA -0.084 4.235 4.320 -0.003 0.000 0.216 69 A C 2.241 179.671 177.584 -0.255 0.000 1.152 69 A CA 1.398 53.277 52.037 -0.264 0.000 0.708 69 A CB -0.532 18.343 19.000 -0.209 0.000 0.805 69 A HN 0.338 nan 8.150 nan 0.000 0.460 70 T N 1.332 115.752 114.554 -0.224 0.000 2.622 70 T HA -0.102 4.247 4.350 -0.003 0.000 0.266 70 T C -0.188 174.389 174.700 -0.204 0.000 1.047 70 T CA 1.949 63.944 62.100 -0.176 0.000 1.159 70 T CB -1.013 67.776 68.868 -0.131 0.000 0.863 70 T HN 0.473 nan 8.240 nan 0.000 0.422 71 P HA 0.028 nan 4.420 nan 0.000 0.220 71 P C 1.527 178.539 177.300 -0.480 0.000 1.148 71 P CA 0.776 63.715 63.100 -0.268 0.000 0.803 71 P CB -0.232 31.350 31.700 -0.196 0.000 0.782 72 V N 0.797 120.282 119.914 -0.715 0.000 2.323 72 V HA -0.147 3.971 4.120 -0.003 0.000 0.244 72 V C 2.991 178.940 176.094 -0.243 0.000 1.041 72 V CA 1.663 63.585 62.300 -0.631 0.000 1.025 72 V CB -1.206 30.284 31.823 -0.555 0.000 0.656 72 V HN 0.055 nan 8.190 nan 0.000 0.451 73 R N 0.350 120.732 120.500 -0.198 0.000 2.083 73 R HA -0.224 4.114 4.340 -0.003 0.000 0.237 73 R C 2.329 178.590 176.300 -0.066 0.000 1.137 73 R CA 2.178 58.215 56.100 -0.105 0.000 0.951 73 R CB -0.249 29.991 30.300 -0.100 0.000 0.851 73 R HN 0.628 nan 8.270 nan 0.000 0.434 74 E N -0.231 119.923 120.200 -0.076 0.000 2.085 74 E HA -0.218 4.130 4.350 -0.003 0.000 0.194 74 E C 1.936 178.530 176.600 -0.010 0.000 0.994 74 E CA 1.421 57.800 56.400 -0.036 0.000 0.801 74 E CB -0.153 29.529 29.700 -0.030 0.000 0.743 74 E HN 0.497 nan 8.360 nan 0.000 0.453 75 A N 0.801 123.628 122.820 0.012 0.000 1.930 75 A HA -0.114 4.205 4.320 -0.003 0.000 0.217 75 A C 2.150 179.742 177.584 0.014 0.000 1.175 75 A CA 0.912 52.982 52.037 0.054 0.000 0.627 75 A CB -0.435 18.681 19.000 0.193 0.000 0.815 75 A HN 0.123 nan 8.150 nan 0.000 0.443 76 L N -0.808 120.433 121.223 0.030 0.000 2.109 76 L HA -0.080 4.258 4.340 -0.003 0.000 0.207 76 L C 2.448 179.367 176.870 0.082 0.000 1.086 76 L CA 0.714 55.613 54.840 0.098 0.000 0.760 76 L CB -0.385 41.748 42.059 0.123 0.000 0.910 76 L HN 0.351 nan 8.230 nan 0.000 0.437 77 L N -0.459 120.783 121.223 0.032 0.000 2.141 77 L HA -0.166 4.172 4.340 -0.003 0.000 0.209 77 L C 2.773 179.623 176.870 -0.033 0.000 1.094 77 L CA 0.948 55.798 54.840 0.017 0.000 0.763 77 L CB -0.573 41.489 42.059 0.005 0.000 0.908 77 L HN 0.240 nan 8.230 nan 0.000 0.437 78 A N -0.367 122.418 122.820 -0.058 0.000 1.969 78 A HA -0.130 4.189 4.320 -0.003 0.000 0.218 78 A C 2.323 179.800 177.584 -0.177 0.000 1.169 78 A CA 1.086 53.071 52.037 -0.086 0.000 0.635 78 A CB -0.236 18.727 19.000 -0.062 0.000 0.810 78 A HN 0.263 nan 8.150 nan 0.000 0.445 79 R N -2.169 118.144 120.500 -0.312 0.000 2.140 79 R HA 0.151 4.489 4.340 -0.003 0.000 0.213 79 R C 0.395 176.121 176.300 -0.957 0.000 1.059 79 R CA 0.899 56.593 56.100 -0.676 0.000 1.000 79 R CB -0.232 29.456 30.300 -1.021 0.000 0.910 79 R HN 0.589 nan 8.270 nan 0.000 0.455 80 F N -1.601 118.166 119.950 -0.304 0.000 2.798 80 F HA 0.324 4.849 4.527 -0.005 0.000 0.328 80 F C 1.876 177.537 175.800 -0.232 0.000 1.098 80 F CA -0.252 57.453 58.000 -0.492 0.000 1.172 80 F CB -0.050 38.801 39.000 -0.250 0.000 1.072 80 F HN -0.018 nan 8.300 nan 0.000 0.555 81 G N -0.395 108.415 108.800 0.016 0.000 2.443 81 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.219 81 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.219 81 G C 1.389 176.314 174.900 0.041 0.000 1.131 81 G CA 0.559 45.682 45.100 0.039 0.000 0.775 81 G HN 0.392 nan 8.290 nan 0.000 0.547 82 Q N -0.285 119.546 119.800 0.053 0.000 2.247 82 Q HA 0.084 4.423 4.340 -0.003 0.000 0.204 82 Q C -0.387 175.652 176.000 0.064 0.000 0.872 82 Q CA -0.373 55.463 55.803 0.054 0.000 0.951 82 Q CB 0.172 28.933 28.738 0.038 0.000 1.099 82 Q HN 0.462 nan 8.270 nan 0.000 0.501 83 H N 0.895 119.836 119.070 -0.215 0.000 2.690 83 H HA 0.276 4.831 4.556 -0.002 0.000 0.314 83 H C -0.497 174.608 175.328 -0.372 0.000 1.069 83 H CA 0.327 56.080 56.048 -0.492 0.000 1.436 83 H CB 0.714 29.780 29.762 -1.159 0.000 1.462 83 H HN 0.241 nan 8.280 nan 0.000 0.511 84 Q N 1.044 120.763 119.800 -0.134 0.000 2.495 84 Q HA 0.546 4.884 4.340 -0.003 0.000 0.283 84 Q C 0.467 176.568 176.000 0.168 0.000 1.097 84 Q CA -0.685 55.157 55.803 0.065 0.000 0.836 84 Q CB 2.796 31.553 28.738 0.032 0.000 1.426 84 Q HN 0.878 nan 8.270 nan 0.000 0.459 85 G N 0.665 109.580 108.800 0.192 0.000 2.562 85 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.250 85 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.250 85 G C -0.685 174.365 174.900 0.250 0.000 1.269 85 G CA -0.299 44.905 45.100 0.174 0.000 0.919 85 G HN 0.530 nan 8.290 nan 0.000 0.574 86 S N 0.169 115.970 115.700 0.168 0.000 2.525 86 S HA 0.570 5.038 4.470 -0.003 0.000 0.278 86 S C 0.834 175.437 174.600 0.005 0.000 1.234 86 S CA -0.073 58.156 58.200 0.047 0.000 1.058 86 S CB 1.410 64.624 63.200 0.024 0.000 0.983 86 S HN 1.824 nan 8.310 nan 0.000 0.495 87 V N 1.426 121.152 119.914 -0.313 0.000 3.096 87 V HA 0.452 4.570 4.120 -0.003 0.000 0.306 87 V C -0.164 175.866 176.094 -0.107 0.000 1.088 87 V CA -0.382 61.651 62.300 -0.445 0.000 1.129 87 V CB 0.464 31.947 31.823 -0.567 0.000 1.014 87 V HN 0.545 nan 8.190 nan 0.000 0.486 88 V N 4.616 124.523 119.914 -0.011 0.000 2.320 88 V HA 0.295 4.413 4.120 -0.003 0.000 0.268 88 V C -1.559 174.549 176.094 0.025 0.000 1.021 88 V CA -1.006 61.319 62.300 0.042 0.000 0.813 88 V CB 0.590 32.481 31.823 0.114 0.000 1.054 88 V HN 0.782 nan 8.190 nan 0.000 0.444 89 P HA -0.223 nan 4.420 nan 0.000 0.216 89 P C 1.704 179.017 177.300 0.021 0.000 1.157 89 P CA 2.075 65.167 63.100 -0.012 0.000 0.880 89 P CB 0.329 32.018 31.700 -0.017 0.000 0.791 90 A N -1.345 121.494 122.820 0.031 0.000 2.070 90 A HA -0.139 4.180 4.320 -0.003 0.000 0.220 90 A C 2.042 179.661 177.584 0.059 0.000 1.159 90 A CA 1.325 53.387 52.037 0.041 0.000 0.656 90 A CB -1.087 17.934 19.000 0.035 0.000 0.800 90 A HN 0.084 nan 8.150 nan 0.000 0.453 91 I N -0.709 119.908 120.570 0.078 0.000 2.729 91 I HA -0.012 4.156 4.170 -0.003 0.000 0.256 91 I C 1.330 177.536 176.117 0.148 0.000 1.115 91 I CA 0.929 62.294 61.300 0.110 0.000 1.446 91 I CB -1.224 36.852 38.000 0.128 0.000 1.176 91 I HN 0.182 nan 8.210 nan 0.000 0.446 92 D N 1.037 121.526 120.400 0.149 0.000 2.194 92 D HA -0.006 4.632 4.640 -0.003 0.000 0.204 92 D C 2.448 178.803 176.300 0.091 0.000 0.964 92 D CA 0.816 54.923 54.000 0.177 0.000 0.846 92 D CB 0.087 40.922 40.800 0.057 0.000 0.962 92 D HN 0.205 nan 8.370 nan 0.000 0.490 93 L N 0.766 122.012 121.223 0.040 0.000 2.027 93 L HA -0.090 4.249 4.340 -0.003 0.000 0.206 93 L C -0.482 176.431 176.870 0.072 0.000 1.074 93 L CA 1.162 56.019 54.840 0.028 0.000 0.745 93 L CB -1.425 40.648 42.059 0.024 0.000 0.898 93 L HN 0.016 nan 8.230 nan 0.000 0.433 94 P HA -0.190 nan 4.420 nan 0.000 0.216 94 P C 1.254 178.617 177.300 0.105 0.000 1.153 94 P CA 1.379 64.536 63.100 0.096 0.000 0.858 94 P CB 0.055 31.806 31.700 0.085 0.000 0.789 95 E N -0.721 119.566 120.200 0.145 0.000 2.051 95 E HA -0.165 4.183 4.350 -0.003 0.000 0.192 95 E C 2.017 178.727 176.600 0.184 0.000 0.991 95 E CA 0.754 57.257 56.400 0.171 0.000 0.799 95 E CB -0.738 29.121 29.700 0.265 0.000 0.748 95 E HN 0.174 nan 8.360 nan 0.000 0.449 96 L N 1.146 122.498 121.223 0.216 0.000 2.042 96 L HA -0.211 4.127 4.340 -0.003 0.000 0.210 96 L C 2.346 179.190 176.870 -0.044 0.000 1.076 96 L CA 1.525 56.441 54.840 0.126 0.000 0.749 96 L CB -0.025 42.030 42.059 -0.006 0.000 0.893 96 L HN -0.019 nan 8.230 nan 0.000 0.432 97 R N -1.007 119.459 120.500 -0.055 0.000 2.115 97 R HA -0.135 4.203 4.340 -0.003 0.000 0.230 97 R C 2.539 178.780 176.300 -0.098 0.000 1.111 97 R CA 1.274 57.267 56.100 -0.179 0.000 0.976 97 R CB -0.542 29.810 30.300 0.086 0.000 0.870 97 R HN 0.437 nan 8.270 nan 0.000 0.445 98 S N 0.508 116.220 115.700 0.019 0.000 2.368 98 S HA -0.103 4.365 4.470 -0.003 0.000 0.225 98 S C 2.041 176.653 174.600 0.020 0.000 1.030 98 S CA 1.201 59.428 58.200 0.045 0.000 0.999 98 S CB -0.079 63.151 63.200 0.049 0.000 0.844 98 S HN 0.106 nan 8.310 nan 0.000 0.459 99 V N 2.318 122.240 119.914 0.014 0.000 2.295 99 V HA -0.154 3.964 4.120 -0.003 0.000 0.246 99 V C 2.444 178.585 176.094 0.079 0.000 1.049 99 V CA 1.909 64.244 62.300 0.058 0.000 1.024 99 V CB -0.787 31.089 31.823 0.087 0.000 0.648 99 V HN 0.481 nan 8.190 nan 0.000 0.447 100 L N -0.297 120.842 121.223 -0.139 0.000 2.042 100 L HA -0.253 4.086 4.340 -0.003 0.000 0.210 100 L C 2.652 179.518 176.870 -0.007 0.000 1.076 100 L CA 1.823 56.474 54.840 -0.315 0.000 0.749 100 L CB -0.637 40.671 42.059 -1.250 0.000 0.893 100 L HN 0.361 nan 8.230 nan 0.000 0.432 101 Q N 0.272 120.123 119.800 0.085 0.000 2.226 101 Q HA -0.216 4.123 4.340 -0.003 0.000 0.204 101 Q C 2.086 178.182 176.000 0.160 0.000 0.975 101 Q CA 1.440 57.436 55.803 0.321 0.000 0.866 101 Q CB -0.126 28.805 28.738 0.321 0.000 0.915 101 Q HN 0.461 nan 8.270 nan 0.000 0.440 102 Q N -1.564 118.248 119.800 0.021 0.000 2.234 102 Q HA -0.131 4.207 4.340 -0.003 0.000 0.206 102 Q C 0.929 176.705 176.000 -0.373 0.000 0.980 102 Q CA 1.397 57.059 55.803 -0.236 0.000 0.869 102 Q CB 0.047 28.506 28.738 -0.465 0.000 0.912 102 Q HN 0.432 nan 8.270 nan 0.000 0.436 103 F N -0.612 119.405 119.950 0.112 0.000 2.557 103 F HA 0.191 4.714 4.527 -0.008 0.000 0.278 103 F C 0.310 176.242 175.800 0.221 0.000 1.051 103 F CA -0.004 58.081 58.000 0.142 0.000 1.357 103 F CB 0.838 39.906 39.000 0.114 0.000 1.104 103 F HN -0.190 nan 8.300 nan 0.000 0.654 104 D N -0.789 119.888 120.400 0.461 0.000 2.857 104 D HA 0.246 4.884 4.640 -0.003 0.000 0.227 104 D C -0.804 175.772 176.300 0.460 0.000 1.192 104 D CA -0.281 53.975 54.000 0.427 0.000 0.857 104 D CB 2.121 43.211 40.800 0.484 0.000 1.645 104 D HN -0.244 nan 8.370 nan 0.000 0.482 105 S N 0.619 116.453 115.700 0.223 0.000 2.579 105 S HA 0.121 4.589 4.470 -0.003 0.000 0.275 105 S C 0.175 174.692 174.600 -0.139 0.000 1.345 105 S CA -0.490 57.778 58.200 0.112 0.000 1.031 105 S CB 0.262 63.472 63.200 0.017 0.000 0.892 105 S HN 0.368 nan 8.310 nan 0.000 0.529 106 F N 1.994 121.632 119.950 -0.520 0.000 2.607 106 F HA 0.432 4.949 4.527 -0.016 0.000 0.374 106 F C 0.953 176.300 175.800 -0.756 0.000 1.104 106 F CA 1.685 58.948 58.000 -1.228 0.000 1.296 106 F CB -0.305 38.131 39.000 -0.939 0.000 1.085 106 F HN 0.740 nan 8.300 nan 0.000 0.584 107 G N 4.910 112.745 108.800 -1.607 0.000 2.332 107 G HA2 -0.046 3.913 3.960 -0.003 0.000 0.265 107 G HA3 -0.046 3.913 3.960 -0.003 0.000 0.265 107 G C -0.119 174.418 174.900 -0.604 0.000 1.329 107 G CA -0.333 44.211 45.100 -0.927 0.000 0.949 107 G HN 0.838 nan 8.290 nan 0.000 0.476 108 K N 0.245 120.453 120.400 -0.321 0.000 2.360 108 K HA 0.011 4.330 4.320 -0.003 0.000 0.201 108 K C 2.098 178.674 176.600 -0.039 0.000 1.046 108 K CA 1.372 57.580 56.287 -0.132 0.000 0.945 108 K CB 0.008 32.475 32.500 -0.055 0.000 0.750 108 K HN 0.379 nan 8.250 nan 0.000 0.464 109 R N 0.070 120.486 120.500 -0.140 0.000 2.096 109 R HA -0.103 4.235 4.340 -0.003 0.000 0.235 109 R C 1.868 178.298 176.300 0.217 0.000 1.127 109 R CA 1.732 57.752 56.100 -0.134 0.000 0.968 109 R CB -0.267 29.748 30.300 -0.474 0.000 0.861 109 R HN 0.324 nan 8.270 nan 0.000 0.440 110 W N 1.524 122.762 121.300 -0.104 0.000 2.338 110 W HA -0.132 4.531 4.660 0.005 0.000 0.304 110 W C 1.943 178.444 176.519 -0.029 0.000 1.212 110 W CA 0.832 58.145 57.345 -0.054 0.000 1.264 110 W CB -0.731 28.650 29.460 -0.131 0.000 1.142 110 W HN 0.194 nan 8.180 nan 0.000 0.512 111 E N -0.359 119.950 120.200 0.181 0.000 2.051 111 E HA -0.152 4.196 4.350 -0.003 0.000 0.192 111 E C 2.346 179.008 176.600 0.102 0.000 0.991 111 E CA 1.520 57.986 56.400 0.109 0.000 0.799 111 E CB -0.525 29.216 29.700 0.069 0.000 0.748 111 E HN 0.141 nan 8.360 nan 0.000 0.449 112 A N 1.407 124.310 122.820 0.139 0.000 1.877 112 A HA -0.174 4.144 4.320 -0.003 0.000 0.216 112 A C 2.173 179.788 177.584 0.052 0.000 1.186 112 A CA 1.026 53.133 52.037 0.116 0.000 0.620 112 A CB -0.454 18.651 19.000 0.174 0.000 0.822 112 A HN 0.116 nan 8.150 nan 0.000 0.443 113 I N -0.078 120.559 120.570 0.112 0.000 2.163 113 I HA -0.241 3.927 4.170 -0.003 0.000 0.243 113 I C 2.542 178.642 176.117 -0.029 0.000 1.085 113 I CA 1.345 62.661 61.300 0.028 0.000 1.347 113 I CB -1.307 36.746 38.000 0.087 0.000 1.044 113 I HN 0.306 nan 8.210 nan 0.000 0.408 114 L N 0.032 121.252 121.223 -0.005 0.000 2.012 114 L HA -0.242 4.097 4.340 -0.003 0.000 0.210 114 L C 2.667 179.514 176.870 -0.037 0.000 1.073 114 L CA 1.315 56.136 54.840 -0.031 0.000 0.748 114 L CB -0.536 41.517 42.059 -0.010 0.000 0.891 114 L HN 0.204 nan 8.230 nan 0.000 0.431 115 L N -0.863 120.346 121.223 -0.024 0.000 2.046 115 L HA -0.244 4.094 4.340 -0.003 0.000 0.208 115 L C 2.666 179.493 176.870 -0.072 0.000 1.077 115 L CA 1.094 55.910 54.840 -0.039 0.000 0.747 115 L CB -0.396 41.650 42.059 -0.023 0.000 0.896 115 L HN 0.292 nan 8.230 nan 0.000 0.432 116 Q N -0.162 119.585 119.800 -0.088 0.000 2.119 116 Q HA -0.127 4.211 4.340 -0.003 0.000 0.201 116 Q C 2.111 178.048 176.000 -0.105 0.000 0.972 116 Q CA 1.492 57.223 55.803 -0.120 0.000 0.847 116 Q CB -0.254 28.394 28.738 -0.151 0.000 0.903 116 Q HN 0.266 nan 8.270 nan 0.000 0.433 117 V N 0.534 120.390 119.914 -0.096 0.000 2.282 117 V HA -0.304 3.814 4.120 -0.003 0.000 0.249 117 V C 2.301 178.355 176.094 -0.067 0.000 1.057 117 V CA 1.915 64.163 62.300 -0.087 0.000 1.032 117 V CB -0.628 31.144 31.823 -0.084 0.000 0.645 117 V HN 0.405 nan 8.190 nan 0.000 0.447 118 L N -0.407 120.780 121.223 -0.061 0.000 2.079 118 L HA -0.195 4.143 4.340 -0.003 0.000 0.210 118 L C 2.743 179.582 176.870 -0.051 0.000 1.081 118 L CA 1.440 56.250 54.840 -0.050 0.000 0.752 118 L CB -0.612 41.419 42.059 -0.046 0.000 0.896 118 L HN 0.352 nan 8.230 nan 0.000 0.433 119 E N -0.105 120.056 120.200 -0.065 0.000 2.160 119 E HA -0.172 4.177 4.350 -0.003 0.000 0.195 119 E C 1.932 178.501 176.600 -0.052 0.000 0.991 119 E CA 1.338 57.700 56.400 -0.064 0.000 0.810 119 E CB -0.243 29.403 29.700 -0.089 0.000 0.742 119 E HN 0.529 nan 8.360 nan 0.000 0.466 120 G N 0.857 109.625 108.800 -0.054 0.000 3.189 120 G HA2 0.281 4.240 3.960 -0.003 0.000 0.225 120 G HA3 0.281 4.240 3.960 -0.003 0.000 0.225 120 G C 0.905 175.784 174.900 -0.034 0.000 1.159 120 G CA -0.067 45.006 45.100 -0.045 0.000 0.763 120 G HN 0.238 nan 8.290 nan 0.000 0.549 131 P HA -0.127 nan 4.420 nan 0.000 0.223 131 P C 1.162 178.499 177.300 0.061 0.000 1.151 131 P CA 0.952 64.083 63.100 0.051 0.000 0.787 131 P CB 0.093 31.819 31.700 0.043 0.000 0.788 132 Y N 0.871 121.170 120.300 -0.001 0.000 2.114 132 Y HA -0.171 4.377 4.550 -0.003 0.000 0.284 132 Y C 2.366 178.216 175.900 -0.083 0.000 1.143 132 Y CA 1.241 59.334 58.100 -0.011 0.000 1.135 132 Y CB -0.785 37.712 38.460 0.061 0.000 0.980 132 Y HN -0.212 nan 8.280 nan 0.000 0.499 133 L N -0.521 120.805 121.223 0.172 0.000 2.093 133 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 133 L C 2.300 179.128 176.870 -0.068 0.000 1.085 133 L CA 1.986 56.829 54.840 0.006 0.000 0.755 133 L CB -1.004 41.094 42.059 0.064 0.000 0.904 133 L HN 0.145 nan 8.230 nan 0.000 0.435 134 S N -0.424 115.257 115.700 -0.032 0.000 2.370 134 S HA -0.222 4.247 4.470 -0.003 0.000 0.226 134 S C 1.839 176.390 174.600 -0.082 0.000 1.033 134 S CA 1.435 59.606 58.200 -0.048 0.000 1.011 134 S CB -0.293 62.892 63.200 -0.025 0.000 0.852 134 S HN 0.582 nan 8.310 nan 0.000 0.457 135 E N 1.268 121.400 120.200 -0.113 0.000 2.072 135 E HA -0.046 4.302 4.350 -0.003 0.000 0.190 135 E C 1.859 178.350 176.600 -0.182 0.000 0.982 135 E CA 0.643 56.956 56.400 -0.145 0.000 0.803 135 E CB -0.492 29.098 29.700 -0.183 0.000 0.755 135 E HN 0.228 nan 8.360 nan 0.000 0.453 136 L N 0.610 121.679 121.223 -0.256 0.000 2.013 136 L HA -0.143 4.195 4.340 -0.003 0.000 0.212 136 L C 2.337 179.101 176.870 -0.177 0.000 1.073 136 L CA 1.642 56.318 54.840 -0.273 0.000 0.753 136 L CB -0.650 41.160 42.059 -0.415 0.000 0.890 136 L HN 0.304 nan 8.230 nan 0.000 0.432 137 I N -0.714 119.769 120.570 -0.145 0.000 2.179 137 I HA -0.323 3.846 4.170 -0.003 0.000 0.242 137 I C 2.075 178.154 176.117 -0.064 0.000 1.088 137 I CA 1.147 62.390 61.300 -0.094 0.000 1.357 137 I CB -0.406 37.548 38.000 -0.077 0.000 1.051 137 I HN 0.378 nan 8.210 nan 0.000 0.409 138 N N 0.982 119.642 118.700 -0.066 0.000 2.223 138 N HA -0.155 4.583 4.740 -0.003 0.000 0.185 138 N C 1.719 177.207 175.510 -0.038 0.000 1.016 138 N CA 1.129 54.152 53.050 -0.045 0.000 0.863 138 N CB -0.150 38.310 38.487 -0.046 0.000 0.983 138 N HN 0.431 nan 8.380 nan 0.000 0.429 139 K N 0.788 121.154 120.400 -0.057 0.000 2.057 139 K HA -0.133 4.186 4.320 -0.003 0.000 0.206 139 K C 1.835 178.429 176.600 -0.011 0.000 1.050 139 K CA 0.870 57.132 56.287 -0.041 0.000 0.935 139 K CB -0.019 32.441 32.500 -0.066 0.000 0.715 139 K HN 0.051 nan 8.250 nan 0.000 0.439 140 E N 1.572 121.764 120.200 -0.012 0.000 2.110 140 E HA -0.119 4.229 4.350 -0.003 0.000 0.193 140 E C 1.826 178.461 176.600 0.059 0.000 0.988 140 E CA 1.032 57.454 56.400 0.036 0.000 0.804 140 E CB -0.215 29.500 29.700 0.025 0.000 0.745 140 E HN 0.186 nan 8.360 nan 0.000 0.458 141 L N -0.273 120.969 121.223 0.031 0.000 2.083 141 L HA -0.154 4.185 4.340 -0.003 0.000 0.209 141 L C 2.487 179.380 176.870 0.038 0.000 1.083 141 L CA 1.273 56.135 54.840 0.038 0.000 0.752 141 L CB -0.391 41.679 42.059 0.018 0.000 0.899 141 L HN 0.296 nan 8.230 nan 0.000 0.433 142 M N 0.008 119.624 119.600 0.026 0.000 2.175 142 M HA -0.165 4.313 4.480 -0.003 0.000 0.264 142 M C 2.004 178.328 176.300 0.041 0.000 1.063 142 M CA 1.816 57.131 55.300 0.025 0.000 1.119 142 M CB -0.260 32.347 32.600 0.012 0.000 1.377 142 M HN 0.079 nan 8.290 nan 0.000 0.415 143 I N -0.669 119.935 120.570 0.056 0.000 2.315 143 I HA -0.264 3.905 4.170 -0.003 0.000 0.248 143 I C 1.854 178.033 176.117 0.104 0.000 1.117 143 I CA 1.022 62.370 61.300 0.080 0.000 1.404 143 I CB -0.388 37.672 38.000 0.100 0.000 1.071 143 I HN 0.266 nan 8.210 nan 0.000 0.419 144 L N 0.251 121.540 121.223 0.110 0.000 2.465 144 L HA -0.039 4.300 4.340 -0.003 0.000 0.224 144 L C 1.087 177.994 176.870 0.061 0.000 1.145 144 L CA -0.200 54.702 54.840 0.104 0.000 0.834 144 L CB -0.237 41.876 42.059 0.091 0.000 0.944 144 L HN 0.230 nan 8.230 nan 0.000 0.451 145 L N 0.000 121.254 121.223 0.052 0.000 2.949 145 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 145 L CA 0.000 54.862 54.840 0.037 0.000 0.813 145 L CB 0.000 42.077 42.059 0.030 0.000 0.961 145 L HN 0.000 nan 8.230 nan 0.000 0.502