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 3ctg_1_A DATA FIRST_RESID 36 DATA SEQUENCE VSQETVAHVK DLIGQKEVFV AAKTYCPYCK ATLSTLFQEL NVPKSKALVL DATA SEQUENCE ELDEMSNGSE IQDALEEISG QKTVPNVYIN GKHIGGNSDL ETLKKNGKLA DATA SEQUENCE EILKPVFQ 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.097 176.094 0.004 0.000 1.182 36 V CA 0.000 62.304 62.300 0.007 0.000 1.235 36 V CB 0.000 31.826 31.823 0.006 0.000 1.184 37 S N 2.759 118.462 115.700 0.005 0.000 2.603 37 S HA 0.313 4.782 4.470 -0.002 0.000 0.268 37 S C 1.199 175.800 174.600 0.002 0.000 1.317 37 S CA 0.189 58.390 58.200 0.003 0.000 1.012 37 S CB 1.413 64.615 63.200 0.002 0.000 0.926 37 S HN 0.914 nan 8.310 nan 0.000 0.539 38 Q N 0.472 120.272 119.800 -0.000 0.000 2.224 38 Q HA -0.126 4.213 4.340 -0.002 0.000 0.203 38 Q C 1.162 177.164 176.000 0.002 0.000 0.970 38 Q CA 1.423 57.225 55.803 -0.002 0.000 0.865 38 Q CB -0.422 28.314 28.738 -0.004 0.000 0.922 38 Q HN 0.771 nan 8.270 nan 0.000 0.445 39 E N 1.161 121.364 120.200 0.004 0.000 2.047 39 E HA -0.103 4.246 4.350 -0.002 0.000 0.191 39 E C 2.017 178.636 176.600 0.031 0.000 0.987 39 E CA 1.960 58.364 56.400 0.008 0.000 0.799 39 E CB -0.344 29.353 29.700 -0.006 0.000 0.752 39 E HN 0.385 nan 8.360 nan 0.000 0.449 40 T N 0.198 114.770 114.554 0.030 0.000 2.746 40 T HA -0.112 4.237 4.350 -0.002 0.000 0.267 40 T C 1.993 176.728 174.700 0.058 0.000 1.039 40 T CA 1.166 63.303 62.100 0.062 0.000 1.142 40 T CB -0.304 68.589 68.868 0.042 0.000 0.866 40 T HN -0.040 nan 8.240 nan 0.000 0.444 41 V N 1.796 121.720 119.914 0.017 0.000 2.295 41 V HA -0.191 3.928 4.120 -0.002 0.000 0.246 41 V C 2.908 178.984 176.094 -0.029 0.000 1.049 41 V CA 1.771 64.061 62.300 -0.015 0.000 1.024 41 V CB -1.227 30.584 31.823 -0.021 0.000 0.648 41 V HN 0.534 nan 8.190 nan 0.000 0.447 42 A N -0.514 122.303 122.820 -0.005 0.000 1.933 42 A HA -0.306 4.012 4.320 -0.002 0.000 0.218 42 A C 2.125 179.712 177.584 0.005 0.000 1.175 42 A CA 2.328 54.359 52.037 -0.010 0.000 0.628 42 A CB -0.836 18.167 19.000 0.006 0.000 0.814 42 A HN 0.751 nan 8.150 nan 0.000 0.444 43 H N -0.235 118.802 119.070 -0.055 0.000 2.353 43 H HA -0.059 4.496 4.556 -0.001 0.000 0.300 43 H C 1.775 177.057 175.328 -0.078 0.000 1.090 43 H CA 1.958 57.975 56.048 -0.052 0.000 1.327 43 H CB -0.307 29.436 29.762 -0.032 0.000 1.383 43 H HN 0.120 nan 8.280 nan 0.000 0.508 44 V N 0.996 120.790 119.914 -0.200 0.000 2.427 44 V HA -0.201 3.917 4.120 -0.002 0.000 0.248 44 V C 2.307 178.170 176.094 -0.384 0.000 1.051 44 V CA 1.964 64.079 62.300 -0.308 0.000 1.048 44 V CB -0.357 31.357 31.823 -0.182 0.000 0.666 44 V HN 0.430 nan 8.190 nan 0.000 0.456 45 K N -0.188 120.042 120.400 -0.283 0.000 2.148 45 K HA -0.206 4.113 4.320 -0.002 0.000 0.204 45 K C 1.956 178.386 176.600 -0.283 0.000 1.050 45 K CA 1.517 57.626 56.287 -0.298 0.000 0.942 45 K CB -0.321 32.068 32.500 -0.185 0.000 0.724 45 K HN 0.449 nan 8.250 nan 0.000 0.446 46 D N 1.546 121.809 120.400 -0.229 0.000 2.097 46 D HA -0.135 4.504 4.640 -0.002 0.000 0.195 46 D C 1.921 178.085 176.300 -0.226 0.000 0.989 46 D CA 1.092 54.985 54.000 -0.178 0.000 0.827 46 D CB -0.107 40.630 40.800 -0.106 0.000 0.966 46 D HN 0.065 nan 8.370 nan 0.000 0.456 47 L N 0.265 121.290 121.223 -0.329 0.000 2.042 47 L HA -0.168 4.171 4.340 -0.002 0.000 0.210 47 L C 2.794 179.480 176.870 -0.306 0.000 1.076 47 L CA 0.823 55.511 54.840 -0.254 0.000 0.749 47 L CB -0.441 41.474 42.059 -0.241 0.000 0.893 47 L HN 0.108 nan 8.230 nan 0.000 0.432 48 I N -0.046 120.130 120.570 -0.657 0.000 2.335 48 I HA -0.212 3.957 4.170 -0.002 0.000 0.251 48 I C 2.255 178.171 176.117 -0.335 0.000 1.129 48 I CA 1.496 62.281 61.300 -0.859 0.000 1.402 48 I CB -0.558 36.800 38.000 -1.071 0.000 1.069 48 I HN 0.290 nan 8.210 nan 0.000 0.424 49 G N -0.780 107.881 108.800 -0.232 0.000 3.042 49 G HA2 -0.032 3.926 3.960 -0.002 0.000 0.212 49 G HA3 -0.032 3.926 3.960 -0.002 0.000 0.212 49 G C 1.384 176.254 174.900 -0.051 0.000 1.166 49 G CA -0.181 44.853 45.100 -0.110 0.000 0.767 49 G HN 0.341 nan 8.290 nan 0.000 0.546 50 Q N -0.438 119.336 119.800 -0.042 0.000 2.079 50 Q HA 0.037 4.375 4.340 -0.002 0.000 0.200 50 Q C 0.564 176.579 176.000 0.025 0.000 0.974 50 Q CA 0.857 56.658 55.803 -0.003 0.000 0.840 50 Q CB 0.123 28.865 28.738 0.007 0.000 0.898 50 Q HN 0.120 nan 8.270 nan 0.000 0.430 51 K N -0.331 120.102 120.400 0.055 0.000 2.395 51 K HA 0.204 4.523 4.320 -0.002 0.000 0.247 51 K C 0.354 177.002 176.600 0.080 0.000 0.973 51 K CA -0.280 56.048 56.287 0.069 0.000 0.828 51 K CB 1.361 33.915 32.500 0.090 0.000 1.272 51 K HN -0.038 nan 8.250 nan 0.000 0.439 52 E N 0.028 120.267 120.200 0.065 0.000 2.110 52 E HA -0.059 4.289 4.350 -0.002 0.000 0.193 52 E C 0.089 176.742 176.600 0.088 0.000 0.988 52 E CA 0.833 57.266 56.400 0.056 0.000 0.804 52 E CB 0.262 29.975 29.700 0.021 0.000 0.745 52 E HN 0.104 nan 8.360 nan 0.000 0.458 53 V N 1.419 121.405 119.914 0.119 0.000 2.409 53 V HA 0.288 4.407 4.120 -0.002 0.000 0.291 53 V C -0.921 175.318 176.094 0.240 0.000 1.020 53 V CA -0.700 61.692 62.300 0.154 0.000 0.848 53 V CB 1.044 32.938 31.823 0.117 0.000 0.990 53 V HN 0.044 nan 8.190 nan 0.000 0.430 54 F N 5.675 125.692 119.950 0.113 0.000 2.482 54 F HA 0.822 5.348 4.527 -0.003 0.000 0.331 54 F C -0.745 175.140 175.800 0.142 0.000 1.115 54 F CA -0.529 57.535 58.000 0.106 0.000 0.955 54 F CB 1.785 40.821 39.000 0.058 0.000 1.136 54 F HN 0.259 nan 8.300 nan 0.000 0.452 55 V N 5.429 124.975 119.914 -0.612 0.000 2.569 55 V HA 0.669 4.787 4.120 -0.002 0.000 0.301 55 V C -0.541 175.177 176.094 -0.626 0.000 1.044 55 V CA -0.822 61.248 62.300 -0.384 0.000 0.874 55 V CB 1.476 33.248 31.823 -0.085 0.000 1.002 55 V HN 1.005 nan 8.190 nan 0.000 0.424 56 A N 3.957 126.558 122.820 -0.364 0.000 2.252 56 A HA 0.950 5.269 4.320 -0.002 0.000 0.309 56 A C 0.183 177.716 177.584 -0.085 0.000 1.285 56 A CA 0.322 52.238 52.037 -0.202 0.000 0.900 56 A CB 0.762 19.799 19.000 0.062 0.000 1.157 56 A HN 1.439 nan 8.150 nan 0.000 0.536 57 A N 3.040 125.801 122.820 -0.099 0.000 2.504 57 A HA 0.909 5.227 4.320 -0.002 0.000 0.285 57 A C -0.635 176.879 177.584 -0.118 0.000 1.261 57 A CA -0.752 51.237 52.037 -0.080 0.000 0.741 57 A CB 1.259 20.217 19.000 -0.070 0.000 1.327 57 A HN 0.661 nan 8.150 nan 0.000 0.441 58 K N -0.065 120.222 120.400 -0.188 0.000 2.427 58 K HA 0.391 4.710 4.320 -0.002 0.000 0.252 58 K C 0.730 177.099 176.600 -0.386 0.000 0.931 58 K CA 0.127 56.203 56.287 -0.353 0.000 0.793 58 K CB 1.908 34.057 32.500 -0.586 0.000 1.211 58 K HN 0.843 nan 8.250 nan 0.000 0.426 59 T N -1.083 113.287 114.554 -0.307 0.000 2.849 59 T HA -0.219 4.130 4.350 -0.002 0.000 0.270 59 T C 1.549 176.192 174.700 -0.096 0.000 1.066 59 T CA 1.404 63.417 62.100 -0.145 0.000 1.130 59 T CB -0.411 68.444 68.868 -0.022 0.000 0.864 59 T HN 0.701 nan 8.240 nan 0.000 0.481 60 Y N -0.413 119.893 120.300 0.010 0.000 2.457 60 Y HA 0.573 5.123 4.550 -0.001 0.000 0.263 60 Y C 1.261 177.161 175.900 0.001 0.000 1.164 60 Y CA -2.217 55.885 58.100 0.004 0.000 1.274 60 Y CB -1.149 37.316 38.460 0.007 0.000 1.097 60 Y HN 0.292 nan 8.280 nan 0.000 0.523 61 C N 6.165 125.384 119.300 -0.134 0.000 2.482 61 C HA 0.299 4.758 4.460 -0.002 0.000 0.378 61 C C -0.449 174.510 174.990 -0.051 0.000 1.284 61 C CA -2.065 56.941 59.018 -0.021 0.000 1.826 61 C CB 0.572 28.279 27.740 -0.055 0.000 2.473 61 C HN 0.422 nan 8.230 nan 0.000 0.562 62 P HA -0.121 nan 4.420 nan 0.000 0.221 62 P C 0.762 177.880 177.300 -0.304 0.000 1.150 62 P CA 1.652 64.597 63.100 -0.258 0.000 0.800 62 P CB 0.013 31.484 31.700 -0.382 0.000 0.787 63 Y N -0.290 120.014 120.300 0.008 0.000 2.263 63 Y HA -0.125 4.420 4.550 -0.009 0.000 0.292 63 Y C 2.940 178.835 175.900 -0.009 0.000 1.130 63 Y CA 0.790 58.891 58.100 0.000 0.000 1.179 63 Y CB -1.467 36.995 38.460 0.003 0.000 0.998 63 Y HN 0.014 nan 8.280 nan 0.000 0.532 64 C N 0.296 119.653 119.300 0.095 0.000 2.446 64 C HA -0.151 4.308 4.460 -0.002 0.000 0.277 64 C C 2.569 177.570 174.990 0.017 0.000 1.275 64 C CA 0.964 60.005 59.018 0.039 0.000 1.727 64 C CB -0.793 26.940 27.740 -0.012 0.000 2.010 64 C HN 0.501 nan 8.230 nan 0.000 0.486 65 K N 1.243 121.638 120.400 -0.008 0.000 2.057 65 K HA -0.121 4.197 4.320 -0.002 0.000 0.207 65 K C 2.233 178.835 176.600 0.004 0.000 1.049 65 K CA 1.622 57.907 56.287 -0.005 0.000 0.931 65 K CB -0.305 32.180 32.500 -0.025 0.000 0.714 65 K HN 0.492 nan 8.250 nan 0.000 0.440 66 A N 0.726 123.543 122.820 -0.006 0.000 1.898 66 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 66 A C 2.239 179.829 177.584 0.009 0.000 1.181 66 A CA 1.943 53.981 52.037 0.002 0.000 0.620 66 A CB -0.871 18.134 19.000 0.007 0.000 0.819 66 A HN 0.225 nan 8.150 nan 0.000 0.442 67 T N 0.360 114.925 114.554 0.018 0.000 2.737 67 T HA -0.055 4.294 4.350 -0.002 0.000 0.265 67 T C 1.793 176.475 174.700 -0.029 0.000 1.038 67 T CA 1.457 63.554 62.100 -0.005 0.000 1.144 67 T CB -0.359 68.514 68.868 0.009 0.000 0.866 67 T HN 0.371 nan 8.240 nan 0.000 0.434 68 L N 0.638 121.878 121.223 0.029 0.000 2.093 68 L HA -0.067 4.272 4.340 -0.002 0.000 0.208 68 L C 2.834 179.764 176.870 0.100 0.000 1.085 68 L CA 0.946 55.857 54.840 0.118 0.000 0.755 68 L CB -0.562 41.611 42.059 0.190 0.000 0.904 68 L HN 0.273 nan 8.230 nan 0.000 0.435 69 S N -0.725 115.008 115.700 0.054 0.000 2.355 69 S HA -0.187 4.282 4.470 -0.002 0.000 0.222 69 S C 2.028 176.631 174.600 0.006 0.000 1.031 69 S CA 2.001 60.228 58.200 0.046 0.000 0.993 69 S CB -0.170 63.046 63.200 0.027 0.000 0.859 69 S HN 0.397 nan 8.310 nan 0.000 0.453 70 T N 2.844 117.381 114.554 -0.028 0.000 2.652 70 T HA -0.044 4.305 4.350 -0.002 0.000 0.267 70 T C 1.738 176.377 174.700 -0.101 0.000 1.039 70 T CA 1.723 63.794 62.100 -0.048 0.000 1.153 70 T CB -0.462 68.376 68.868 -0.049 0.000 0.863 70 T HN 0.311 nan 8.240 nan 0.000 0.428 71 L N -0.670 120.408 121.223 -0.242 0.000 2.005 71 L HA 0.007 4.346 4.340 -0.002 0.000 0.207 71 L C 2.241 178.824 176.870 -0.477 0.000 1.072 71 L CA 1.446 55.998 54.840 -0.481 0.000 0.744 71 L CB -0.435 41.059 42.059 -0.942 0.000 0.895 71 L HN 0.234 nan 8.230 nan 0.000 0.433 72 F N -1.118 118.857 119.950 0.042 0.000 2.530 72 F HA 0.029 4.566 4.527 0.017 0.000 0.292 72 F C 2.464 178.287 175.800 0.039 0.000 1.109 72 F CA 0.337 58.362 58.000 0.042 0.000 1.450 72 F CB -0.277 38.735 39.000 0.021 0.000 1.114 72 F HN -0.012 nan 8.300 nan 0.000 0.560 73 Q N -0.202 119.688 119.800 0.150 0.000 2.274 73 Q HA -0.037 4.302 4.340 -0.002 0.000 0.198 73 Q C 2.161 178.195 176.000 0.056 0.000 0.955 73 Q CA 0.775 56.637 55.803 0.098 0.000 0.859 73 Q CB 0.031 28.814 28.738 0.075 0.000 0.956 73 Q HN 0.386 nan 8.270 nan 0.000 0.516 74 E N 0.474 120.694 120.200 0.033 0.000 2.028 74 E HA -0.115 4.233 4.350 -0.002 0.000 0.190 74 E C 1.571 178.179 176.600 0.014 0.000 0.984 74 E CA 0.782 57.191 56.400 0.015 0.000 0.800 74 E CB 0.133 29.835 29.700 0.004 0.000 0.758 74 E HN 0.253 nan 8.360 nan 0.000 0.448 75 L N 0.496 121.738 121.223 0.032 0.000 2.509 75 L HA 0.086 4.425 4.340 -0.002 0.000 0.222 75 L C 0.219 177.158 176.870 0.115 0.000 1.123 75 L CA -0.038 54.844 54.840 0.070 0.000 0.856 75 L CB -0.087 42.071 42.059 0.165 0.000 0.985 75 L HN 0.163 nan 8.230 nan 0.000 0.456 76 N N 0.274 119.049 118.700 0.125 0.000 2.740 76 N HA -0.145 4.594 4.740 -0.002 0.000 0.248 76 N C -0.237 175.454 175.510 0.301 0.000 1.062 76 N CA 0.250 53.400 53.050 0.167 0.000 0.704 76 N CB -1.483 37.047 38.487 0.073 0.000 0.968 76 N HN 0.021 nan 8.380 nan 0.000 0.547 77 V N 2.057 122.171 119.914 0.333 0.000 2.585 77 V HA 0.091 4.209 4.120 -0.002 0.000 0.296 77 V C -1.327 174.982 176.094 0.358 0.000 1.035 77 V CA -0.680 61.809 62.300 0.315 0.000 1.084 77 V CB 0.743 32.582 31.823 0.026 0.000 0.953 77 V HN 0.130 nan 8.190 nan 0.000 0.483 78 P HA 0.082 nan 4.420 nan 0.000 0.262 78 P C 0.318 177.732 177.300 0.190 0.000 1.199 78 P CA -0.001 63.218 63.100 0.198 0.000 0.763 78 P CB 0.534 32.318 31.700 0.140 0.000 0.790 79 K N 1.773 122.228 120.400 0.092 0.000 2.209 79 K HA -0.095 4.224 4.320 -0.002 0.000 0.204 79 K C 1.912 178.478 176.600 -0.058 0.000 1.048 79 K CA 1.762 57.981 56.287 -0.113 0.000 0.940 79 K CB -0.285 32.066 32.500 -0.248 0.000 0.729 79 K HN 0.533 nan 8.250 nan 0.000 0.451 80 S N 1.003 116.702 115.700 -0.002 0.000 2.507 80 S HA -0.044 4.424 4.470 -0.002 0.000 0.235 80 S C 1.239 175.854 174.600 0.026 0.000 0.988 80 S CA 0.726 58.928 58.200 0.004 0.000 0.944 80 S CB -0.024 63.184 63.200 0.013 0.000 0.762 80 S HN 0.219 nan 8.310 nan 0.000 0.526 81 K N 1.226 121.659 120.400 0.056 0.000 2.498 81 K HA 0.539 4.858 4.320 -0.002 0.000 0.207 81 K C -0.125 176.532 176.600 0.095 0.000 1.033 81 K CA -0.017 56.309 56.287 0.065 0.000 1.138 81 K CB 0.881 33.418 32.500 0.061 0.000 0.860 81 K HN 0.419 nan 8.250 nan 0.000 0.490 82 A N 1.129 124.002 122.820 0.088 0.000 2.498 82 A HA 0.654 4.973 4.320 -0.002 0.000 0.298 82 A C -1.823 175.787 177.584 0.043 0.000 1.075 82 A CA -0.719 51.392 52.037 0.124 0.000 0.714 82 A CB 1.394 20.559 19.000 0.275 0.000 1.299 82 A HN 0.170 nan 8.150 nan 0.000 0.407 83 L N 2.292 123.553 121.223 0.065 0.000 2.372 83 L HA 0.671 5.010 4.340 -0.002 0.000 0.273 83 L C -1.407 175.396 176.870 -0.112 0.000 0.989 83 L CA -0.302 54.545 54.840 0.012 0.000 0.841 83 L CB 1.563 43.692 42.059 0.117 0.000 1.225 83 L HN 0.395 nan 8.230 nan 0.000 0.414 84 V N 6.548 126.378 119.914 -0.139 0.000 2.357 84 V HA 0.439 4.558 4.120 -0.002 0.000 0.284 84 V C -0.009 175.976 176.094 -0.182 0.000 1.018 84 V CA -0.498 61.689 62.300 -0.188 0.000 0.841 84 V CB 1.467 33.218 31.823 -0.119 0.000 0.991 84 V HN 0.581 nan 8.190 nan 0.000 0.437 85 L N 4.706 125.777 121.223 -0.254 0.000 2.272 85 L HA 0.544 4.883 4.340 -0.002 0.000 0.289 85 L C 0.169 176.971 176.870 -0.114 0.000 1.032 85 L CA -0.501 54.251 54.840 -0.147 0.000 0.810 85 L CB 1.408 43.397 42.059 -0.118 0.000 1.205 85 L HN 0.516 nan 8.230 nan 0.000 0.422 86 E N 4.899 125.055 120.200 -0.074 0.000 1.986 86 E HA 0.160 4.509 4.350 -0.002 0.000 0.264 86 E C 1.031 177.606 176.600 -0.042 0.000 1.023 86 E CA -0.207 56.152 56.400 -0.068 0.000 0.834 86 E CB 1.175 30.840 29.700 -0.058 0.000 1.111 86 E HN 0.617 nan 8.360 nan 0.000 0.417 87 L N 1.493 122.693 121.223 -0.038 0.000 2.129 87 L HA -0.248 4.091 4.340 -0.002 0.000 0.212 87 L C 1.803 178.681 176.870 0.013 0.000 1.087 87 L CA 1.421 56.259 54.840 -0.003 0.000 0.757 87 L CB -0.404 41.659 42.059 0.007 0.000 0.896 87 L HN 0.374 nan 8.230 nan 0.000 0.434 88 D N -0.154 120.248 120.400 0.004 0.000 2.371 88 D HA -0.183 4.456 4.640 -0.002 0.000 0.221 88 D C 1.016 177.349 176.300 0.054 0.000 0.986 88 D CA 0.788 54.824 54.000 0.059 0.000 0.899 88 D CB -0.096 40.780 40.800 0.127 0.000 0.902 88 D HN 0.501 nan 8.370 nan 0.000 0.530 89 E N -0.563 119.653 120.200 0.026 0.000 2.624 89 E HA 0.173 4.522 4.350 -0.002 0.000 0.210 89 E C 0.050 176.662 176.600 0.020 0.000 0.997 89 E CA -0.309 56.105 56.400 0.024 0.000 0.999 89 E CB 0.609 30.317 29.700 0.013 0.000 1.040 89 E HN 0.153 nan 8.360 nan 0.000 0.469 90 M N 0.342 119.956 119.600 0.025 0.000 2.311 90 M HA 0.268 4.747 4.480 -0.002 0.000 0.325 90 M C 0.920 177.240 176.300 0.033 0.000 1.061 90 M CA -0.267 55.050 55.300 0.029 0.000 0.957 90 M CB 1.694 34.315 32.600 0.035 0.000 1.646 90 M HN -0.165 nan 8.290 nan 0.000 0.434 91 S N 1.871 117.589 115.700 0.030 0.000 2.442 91 S HA -0.126 4.343 4.470 -0.002 0.000 0.236 91 S C 0.978 175.596 174.600 0.030 0.000 1.007 91 S CA 1.369 59.585 58.200 0.027 0.000 0.965 91 S CB -0.473 62.739 63.200 0.020 0.000 0.773 91 S HN 0.829 nan 8.310 nan 0.000 0.504 92 N N 0.119 118.841 118.700 0.038 0.000 2.328 92 N HA 0.258 4.996 4.740 -0.002 0.000 0.247 92 N C 1.375 176.916 175.510 0.052 0.000 1.165 92 N CA 0.095 53.171 53.050 0.043 0.000 0.873 92 N CB 0.376 38.893 38.487 0.050 0.000 1.125 92 N HN 0.196 nan 8.380 nan 0.000 0.513 93 G N 1.821 110.650 108.800 0.047 0.000 2.476 93 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.218 93 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.218 93 G C 1.736 176.666 174.900 0.049 0.000 1.164 93 G CA 1.385 46.514 45.100 0.048 0.000 0.768 93 G HN 0.498 nan 8.290 nan 0.000 0.560 94 S N 0.829 116.556 115.700 0.046 0.000 2.383 94 S HA -0.068 4.401 4.470 -0.002 0.000 0.227 94 S C 2.033 176.658 174.600 0.041 0.000 1.026 94 S CA 1.782 60.009 58.200 0.044 0.000 0.981 94 S CB -0.266 62.958 63.200 0.040 0.000 0.818 94 S HN 0.421 nan 8.310 nan 0.000 0.472 95 E N 1.525 121.750 120.200 0.041 0.000 2.106 95 E HA 0.079 4.428 4.350 -0.002 0.000 0.192 95 E C 1.951 178.579 176.600 0.047 0.000 0.984 95 E CA 1.204 57.628 56.400 0.040 0.000 0.806 95 E CB -0.455 29.268 29.700 0.039 0.000 0.750 95 E HN 0.607 nan 8.360 nan 0.000 0.458 96 I N 0.524 121.130 120.570 0.059 0.000 2.252 96 I HA -0.291 3.878 4.170 -0.002 0.000 0.245 96 I C 2.595 178.746 176.117 0.058 0.000 1.102 96 I CA 1.154 62.493 61.300 0.065 0.000 1.385 96 I CB -0.185 37.866 38.000 0.085 0.000 1.064 96 I HN 0.165 nan 8.210 nan 0.000 0.414 97 Q N 0.828 120.662 119.800 0.057 0.000 2.119 97 Q HA -0.236 4.102 4.340 -0.002 0.000 0.201 97 Q C 1.674 177.700 176.000 0.042 0.000 0.972 97 Q CA 1.725 57.562 55.803 0.056 0.000 0.847 97 Q CB 0.127 28.897 28.738 0.053 0.000 0.903 97 Q HN 0.411 nan 8.270 nan 0.000 0.433 98 D N -0.012 120.408 120.400 0.035 0.000 2.144 98 D HA -0.123 4.516 4.640 -0.002 0.000 0.199 98 D C 1.659 177.969 176.300 0.016 0.000 0.984 98 D CA 1.279 55.294 54.000 0.025 0.000 0.834 98 D CB -0.194 40.620 40.800 0.023 0.000 0.955 98 D HN 0.399 nan 8.370 nan 0.000 0.465 99 A N 0.598 123.427 122.820 0.015 0.000 1.930 99 A HA -0.098 4.220 4.320 -0.002 0.000 0.217 99 A C 2.367 179.941 177.584 -0.017 0.000 1.175 99 A CA 0.775 52.811 52.037 -0.003 0.000 0.627 99 A CB -0.730 18.268 19.000 -0.003 0.000 0.815 99 A HN 0.202 nan 8.150 nan 0.000 0.443 100 L N -0.837 120.386 121.223 0.000 0.000 2.131 100 L HA -0.195 4.143 4.340 -0.002 0.000 0.210 100 L C 2.629 179.498 176.870 -0.001 0.000 1.092 100 L CA 1.722 56.565 54.840 0.004 0.000 0.759 100 L CB -0.370 41.731 42.059 0.070 0.000 0.903 100 L HN 0.589 nan 8.230 nan 0.000 0.435 101 E N 0.276 120.481 120.200 0.009 0.000 2.106 101 E HA -0.290 4.058 4.350 -0.002 0.000 0.192 101 E C 2.024 178.617 176.600 -0.011 0.000 0.984 101 E CA 1.348 57.749 56.400 0.003 0.000 0.806 101 E CB 0.178 29.886 29.700 0.013 0.000 0.750 101 E HN 0.457 nan 8.360 nan 0.000 0.458 102 E N 0.568 120.761 120.200 -0.012 0.000 2.072 102 E HA -0.173 4.175 4.350 -0.002 0.000 0.191 102 E C 1.942 178.526 176.600 -0.027 0.000 0.985 102 E CA 1.507 57.897 56.400 -0.016 0.000 0.801 102 E CB -0.172 29.519 29.700 -0.014 0.000 0.750 102 E HN 0.356 nan 8.360 nan 0.000 0.452 103 I N 0.398 120.944 120.570 -0.040 0.000 2.286 103 I HA -0.161 4.007 4.170 -0.002 0.000 0.245 103 I C 2.259 178.346 176.117 -0.051 0.000 1.104 103 I CA 1.384 62.654 61.300 -0.050 0.000 1.397 103 I CB -0.109 37.839 38.000 -0.087 0.000 1.072 103 I HN 0.238 nan 8.210 nan 0.000 0.417 104 S N -0.820 114.823 115.700 -0.095 0.000 2.520 104 S HA 0.310 4.779 4.470 -0.002 0.000 0.219 104 S C 1.641 176.147 174.600 -0.157 0.000 1.028 104 S CA 0.390 58.433 58.200 -0.262 0.000 0.921 104 S CB 0.982 63.816 63.200 -0.609 0.000 0.844 104 S HN 0.522 nan 8.310 nan 0.000 0.495 105 G N 1.073 109.835 108.800 -0.063 0.000 2.205 105 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.261 105 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.261 105 G C -0.084 174.822 174.900 0.010 0.000 0.980 105 G CA 0.415 45.507 45.100 -0.014 0.000 0.632 105 G HN 0.769 nan 8.290 nan 0.000 0.533 106 Q N 0.276 120.081 119.800 0.010 0.000 2.261 106 Q HA 0.601 4.940 4.340 -0.002 0.000 0.252 106 Q C 1.130 177.157 176.000 0.044 0.000 0.915 106 Q CA -0.331 55.506 55.803 0.057 0.000 0.915 106 Q CB 0.499 29.314 28.738 0.129 0.000 1.204 106 Q HN 0.390 nan 8.270 nan 0.000 0.421 107 K N 1.135 121.559 120.400 0.040 0.000 2.360 107 K HA 0.114 4.433 4.320 -0.002 0.000 0.196 107 K C 0.310 176.933 176.600 0.038 0.000 1.049 107 K CA 0.409 56.717 56.287 0.034 0.000 1.049 107 K CB 0.829 33.343 32.500 0.024 0.000 0.881 107 K HN 0.699 nan 8.250 nan 0.000 0.542 108 T N -1.111 113.466 114.554 0.038 0.000 2.949 108 T HA 0.555 4.904 4.350 -0.002 0.000 0.287 108 T C 0.058 174.787 174.700 0.049 0.000 1.034 108 T CA -0.913 61.206 62.100 0.032 0.000 1.018 108 T CB 1.722 70.586 68.868 -0.007 0.000 1.135 108 T HN -0.089 nan 8.240 nan 0.000 0.532 109 V N -1.642 118.297 119.914 0.043 0.000 2.769 109 V HA 0.806 4.925 4.120 -0.002 0.000 0.312 109 V C -2.689 173.437 176.094 0.055 0.000 1.058 109 V CA -2.809 59.519 62.300 0.047 0.000 0.952 109 V CB 1.151 32.985 31.823 0.019 0.000 1.019 109 V HN 0.933 nan 8.190 nan 0.000 0.445 110 P HA 0.243 nan 4.420 nan 0.000 0.275 110 P C -1.078 176.269 177.300 0.079 0.000 1.228 110 P CA -0.068 63.064 63.100 0.052 0.000 0.786 110 P CB 0.779 32.507 31.700 0.047 0.000 0.927 111 N N 1.962 120.735 118.700 0.120 0.000 2.531 111 N HA 0.258 4.997 4.740 -0.002 0.000 0.268 111 N C -1.457 174.234 175.510 0.301 0.000 1.023 111 N CA -0.476 52.715 53.050 0.234 0.000 0.896 111 N CB 1.002 39.672 38.487 0.306 0.000 1.233 111 N HN 0.004 nan 8.380 nan 0.000 0.512 112 V N 4.018 124.069 119.914 0.228 0.000 2.472 112 V HA 0.488 4.607 4.120 -0.002 0.000 0.290 112 V C -0.854 175.389 176.094 0.248 0.000 1.037 112 V CA -0.453 61.980 62.300 0.222 0.000 0.908 112 V CB 0.896 32.748 31.823 0.048 0.000 0.985 112 V HN 0.465 nan 8.190 nan 0.000 0.454 113 Y N 3.865 124.317 120.300 0.253 0.000 2.442 113 Y HA 0.682 5.232 4.550 -0.000 0.000 0.344 113 Y C -0.139 175.835 175.900 0.123 0.000 0.976 113 Y CA -0.745 57.470 58.100 0.191 0.000 1.040 113 Y CB 2.121 40.688 38.460 0.178 0.000 1.228 113 Y HN 0.431 nan 8.280 nan 0.000 0.451 114 I N 3.632 124.307 120.570 0.175 0.000 2.478 114 I HA 0.230 4.398 4.170 -0.002 0.000 0.287 114 I C -0.539 175.627 176.117 0.081 0.000 1.042 114 I CA -0.826 60.529 61.300 0.091 0.000 1.067 114 I CB 1.504 39.505 38.000 0.001 0.000 1.233 114 I HN 0.703 nan 8.210 nan 0.000 0.431 115 N N 4.981 123.725 118.700 0.073 0.000 2.727 115 N HA -0.196 4.543 4.740 -0.002 0.000 0.249 115 N C 0.941 176.493 175.510 0.071 0.000 1.048 115 N CA 1.342 54.422 53.050 0.051 0.000 0.714 115 N CB -0.700 37.799 38.487 0.019 0.000 0.959 115 N HN 1.195 nan 8.380 nan 0.000 0.544 116 G N -1.329 107.541 108.800 0.116 0.000 2.184 116 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.264 116 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.264 116 G C 0.007 175.066 174.900 0.264 0.000 0.975 116 G CA 0.969 46.151 45.100 0.137 0.000 0.642 116 G HN 0.528 nan 8.290 nan 0.000 0.536 117 K N 0.492 121.019 120.400 0.212 0.000 2.206 117 K HA 0.376 4.694 4.320 -0.002 0.000 0.264 117 K C -0.101 176.436 176.600 -0.106 0.000 0.967 117 K CA -0.845 55.503 56.287 0.101 0.000 0.844 117 K CB 1.339 33.852 32.500 0.022 0.000 1.099 117 K HN 0.390 nan 8.250 nan 0.000 0.441 118 H N 4.769 123.532 119.070 -0.511 0.000 2.975 118 H HA 0.024 4.581 4.556 0.002 0.000 0.303 118 H C 0.413 175.466 175.328 -0.458 0.000 1.023 118 H CA -0.259 55.187 56.048 -1.002 0.000 1.473 118 H CB 0.649 29.965 29.762 -0.743 0.000 1.498 118 H HN 0.510 nan 8.280 nan 0.000 0.549 119 I N 3.958 124.170 120.570 -0.597 0.000 2.810 119 I HA 0.118 4.287 4.170 -0.002 0.000 0.262 119 I C 1.718 177.502 176.117 -0.555 0.000 1.131 119 I CA 1.495 62.541 61.300 -0.424 0.000 1.453 119 I CB -0.605 37.266 38.000 -0.216 0.000 1.161 119 I HN 0.937 nan 8.210 nan 0.000 0.444 120 G N -0.115 108.280 108.800 -0.675 0.000 2.295 120 G HA2 0.062 4.021 3.960 -0.002 0.000 0.195 120 G HA3 0.062 4.021 3.960 -0.002 0.000 0.195 120 G C -0.018 174.804 174.900 -0.130 0.000 1.269 120 G CA -0.396 44.429 45.100 -0.459 0.000 1.170 120 G HN 0.572 nan 8.290 nan 0.000 0.511 121 G N -1.004 107.746 108.800 -0.084 0.000 2.671 121 G HA2 0.481 4.440 3.960 -0.002 0.000 0.275 121 G HA3 0.481 4.440 3.960 -0.002 0.000 0.275 121 G C 0.817 175.700 174.900 -0.029 0.000 1.368 121 G CA 0.869 45.951 45.100 -0.030 0.000 1.044 121 G HN 0.967 nan 8.290 nan 0.000 0.543 122 N N -0.444 118.260 118.700 0.006 0.000 2.104 122 N HA -0.192 4.547 4.740 -0.002 0.000 0.190 122 N C 2.448 177.964 175.510 0.010 0.000 1.024 122 N CA 2.353 55.421 53.050 0.031 0.000 0.853 122 N CB -0.063 38.494 38.487 0.117 0.000 1.008 122 N HN 0.378 nan 8.380 nan 0.000 0.424 123 S N -0.586 115.110 115.700 -0.006 0.000 2.382 123 S HA -0.106 4.363 4.470 -0.002 0.000 0.228 123 S C 1.456 176.036 174.600 -0.033 0.000 1.027 123 S CA 1.162 59.353 58.200 -0.014 0.000 0.991 123 S CB -0.384 62.799 63.200 -0.029 0.000 0.823 123 S HN 0.281 nan 8.310 nan 0.000 0.469 124 D N 1.417 121.784 120.400 -0.054 0.000 2.117 124 D HA -0.012 4.627 4.640 -0.002 0.000 0.198 124 D C 1.909 178.169 176.300 -0.067 0.000 0.982 124 D CA 0.824 54.779 54.000 -0.075 0.000 0.828 124 D CB -0.381 40.347 40.800 -0.120 0.000 0.967 124 D HN 0.316 nan 8.370 nan 0.000 0.464 125 L N 1.571 122.758 121.223 -0.059 0.000 2.046 125 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 125 L C 2.116 178.964 176.870 -0.036 0.000 1.077 125 L CA 1.629 56.438 54.840 -0.053 0.000 0.747 125 L CB -0.338 41.693 42.059 -0.047 0.000 0.896 125 L HN -0.137 nan 8.230 nan 0.000 0.432 126 E N -0.880 119.306 120.200 -0.023 0.000 2.077 126 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 126 E C 2.084 178.674 176.600 -0.017 0.000 0.989 126 E CA 1.807 58.199 56.400 -0.013 0.000 0.800 126 E CB -0.467 29.232 29.700 -0.001 0.000 0.746 126 E HN 0.524 nan 8.360 nan 0.000 0.452 127 T N 1.831 116.371 114.554 -0.024 0.000 2.746 127 T HA -0.072 4.277 4.350 -0.002 0.000 0.267 127 T C 2.114 176.799 174.700 -0.025 0.000 1.039 127 T CA 0.741 62.827 62.100 -0.024 0.000 1.142 127 T CB -0.165 68.684 68.868 -0.031 0.000 0.866 127 T HN 0.093 nan 8.240 nan 0.000 0.444 128 L N 0.598 121.801 121.223 -0.033 0.000 2.093 128 L HA -0.039 4.299 4.340 -0.002 0.000 0.208 128 L C 2.650 179.509 176.870 -0.018 0.000 1.085 128 L CA 1.205 56.026 54.840 -0.031 0.000 0.755 128 L CB -0.441 41.591 42.059 -0.045 0.000 0.904 128 L HN 0.222 nan 8.230 nan 0.000 0.435 129 K N 0.816 121.206 120.400 -0.017 0.000 2.026 129 K HA -0.184 4.135 4.320 -0.002 0.000 0.208 129 K C 2.097 178.695 176.600 -0.003 0.000 1.048 129 K CA 1.385 57.668 56.287 -0.006 0.000 0.929 129 K CB 0.108 32.603 32.500 -0.008 0.000 0.713 129 K HN 0.173 nan 8.250 nan 0.000 0.439 130 K N 0.427 120.823 120.400 -0.007 0.000 2.155 130 K HA -0.099 4.220 4.320 -0.002 0.000 0.203 130 K C 1.354 177.951 176.600 -0.005 0.000 1.052 130 K CA 1.451 57.735 56.287 -0.005 0.000 0.948 130 K CB -0.146 32.350 32.500 -0.006 0.000 0.728 130 K HN 0.349 nan 8.250 nan 0.000 0.448 131 N N -0.416 118.279 118.700 -0.007 0.000 2.322 131 N HA 0.036 4.774 4.740 -0.002 0.000 0.194 131 N C 0.894 176.402 175.510 -0.003 0.000 1.126 131 N CA 0.721 53.767 53.050 -0.007 0.000 0.845 131 N CB 0.665 39.146 38.487 -0.010 0.000 0.976 131 N HN 0.214 nan 8.380 nan 0.000 0.475 132 G N 0.435 109.236 108.800 0.000 0.000 2.205 132 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.261 132 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.261 132 G C 0.995 175.901 174.900 0.009 0.000 0.980 132 G CA 0.624 45.728 45.100 0.007 0.000 0.632 132 G HN 0.473 nan 8.290 nan 0.000 0.533 133 K N -0.595 119.805 120.400 -0.001 0.000 2.211 133 K HA 0.186 4.505 4.320 -0.002 0.000 0.203 133 K C 2.400 178.997 176.600 -0.005 0.000 1.050 133 K CA 1.207 57.491 56.287 -0.005 0.000 0.945 133 K CB -0.111 32.379 32.500 -0.017 0.000 0.732 133 K HN 0.361 nan 8.250 nan 0.000 0.451 134 L N 1.167 122.388 121.223 -0.003 0.000 2.056 134 L HA -0.084 4.254 4.340 -0.002 0.000 0.207 134 L C 2.181 179.069 176.870 0.030 0.000 1.078 134 L CA 1.672 56.508 54.840 -0.006 0.000 0.749 134 L CB -0.677 41.377 42.059 -0.007 0.000 0.901 134 L HN 0.093 nan 8.230 nan 0.000 0.433 135 A N -0.930 121.934 122.820 0.073 0.000 1.933 135 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 135 A C 2.151 179.812 177.584 0.128 0.000 1.175 135 A CA 1.615 53.747 52.037 0.158 0.000 0.628 135 A CB -0.512 18.557 19.000 0.114 0.000 0.814 135 A HN 0.526 nan 8.150 nan 0.000 0.444 136 E N 0.219 120.456 120.200 0.060 0.000 2.047 136 E HA -0.175 4.174 4.350 -0.002 0.000 0.191 136 E C 2.064 178.674 176.600 0.016 0.000 0.987 136 E CA 1.566 57.990 56.400 0.040 0.000 0.799 136 E CB -0.545 29.167 29.700 0.020 0.000 0.752 136 E HN 0.897 nan 8.360 nan 0.000 0.449 137 I N -1.757 118.807 120.570 -0.011 0.000 2.756 137 I HA -0.102 4.067 4.170 -0.002 0.000 0.262 137 I C 1.980 178.045 176.117 -0.085 0.000 1.225 137 I CA 0.941 62.218 61.300 -0.039 0.000 1.472 137 I CB -0.251 37.722 38.000 -0.046 0.000 1.094 137 I HN -0.071 nan 8.210 nan 0.000 0.454 138 L N 0.595 121.741 121.223 -0.128 0.000 2.592 138 L HA 0.120 4.459 4.340 -0.002 0.000 0.227 138 L C 2.340 179.026 176.870 -0.307 0.000 1.127 138 L CA 0.229 54.853 54.840 -0.360 0.000 0.884 138 L CB -0.324 41.322 42.059 -0.688 0.000 1.065 138 L HN 0.165 nan 8.230 nan 0.000 0.457 139 K N 0.981 121.371 120.400 -0.017 0.000 2.059 139 K HA -0.175 4.143 4.320 -0.002 0.000 0.212 139 K C -0.489 176.144 176.600 0.055 0.000 1.050 139 K CA 1.694 58.047 56.287 0.110 0.000 0.927 139 K CB -0.953 31.600 32.500 0.088 0.000 0.714 139 K HN 0.302 nan 8.250 nan 0.000 0.447 140 P HA -0.040 nan 4.420 nan 0.000 0.237 140 P C 1.132 178.419 177.300 -0.022 0.000 1.178 140 P CA 0.891 63.990 63.100 -0.001 0.000 0.766 140 P CB 0.252 31.947 31.700 -0.008 0.000 0.876 141 V N -0.966 118.887 119.914 -0.102 0.000 2.492 141 V HA 0.030 4.148 4.120 -0.002 0.000 0.241 141 V C 1.436 177.496 176.094 -0.057 0.000 1.041 141 V CA 0.360 62.581 62.300 -0.131 0.000 1.057 141 V CB -0.983 30.681 31.823 -0.264 0.000 0.711 141 V HN -0.082 nan 8.190 nan 0.000 0.468 142 F N 1.074 121.039 119.950 0.024 0.000 2.629 142 F HA 0.246 4.761 4.527 -0.021 0.000 0.369 142 F C 0.565 176.379 175.800 0.023 0.000 1.125 142 F CA 0.848 58.862 58.000 0.023 0.000 1.330 142 F CB 0.188 39.196 39.000 0.014 0.000 1.071 142 F HN 0.203 nan 8.300 nan 0.000 0.595 143 Q N 0.000 119.947 119.800 0.244 0.000 2.315 143 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 143 Q CA 0.000 55.883 55.803 0.133 0.000 1.022 143 Q CB 0.000 28.796 28.738 0.097 0.000 1.108 143 Q HN 0.000 nan 8.270 nan 0.000 0.481