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 1smt_1_B DATA FIRST_RESID 20 DATA SEQUENCE AIASELQAIA PEVAQSLAEF FAVLADPNRL RLLSLLARSE LCVGDLAQAI DATA SEQUENCE GVSESAVSHQ LRSLRNLRLV SYRKQGRHVY YQLQDHHIVA LYQNALDHLQ DATA SEQUENCE E 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.585 177.584 0.002 0.000 1.274 20 A CA 0.000 52.038 52.037 0.002 0.000 0.836 20 A CB 0.000 19.001 19.000 0.002 0.000 0.831 21 I N -1.920 118.651 120.570 0.002 0.000 3.914 21 I HA 0.663 4.833 4.170 -0.000 0.000 0.333 21 I C 1.520 177.638 176.117 0.002 0.000 1.449 21 I CA 0.659 61.960 61.300 0.002 0.000 1.135 21 I CB 0.626 38.627 38.000 0.002 0.000 1.073 21 I HN 0.189 nan 8.210 nan 0.000 0.401 22 A N 2.112 124.933 122.820 0.002 0.000 1.948 22 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 22 A C 2.600 180.185 177.584 0.002 0.000 1.177 22 A CA 2.497 54.535 52.037 0.002 0.000 0.636 22 A CB -0.835 18.166 19.000 0.002 0.000 0.815 22 A HN 0.714 nan 8.150 nan 0.000 0.449 23 S N 0.145 115.846 115.700 0.002 0.000 2.356 23 S HA -0.146 4.324 4.470 -0.000 0.000 0.223 23 S C 1.310 175.911 174.600 0.001 0.000 1.032 23 S CA 1.280 59.481 58.200 0.001 0.000 1.005 23 S CB -0.471 62.730 63.200 0.001 0.000 0.867 23 S HN 0.580 nan 8.310 nan 0.000 0.449 24 E N 1.441 121.641 120.200 0.001 0.000 2.526 24 E HA 0.204 4.554 4.350 -0.000 0.000 0.198 24 E C 0.016 176.616 176.600 0.001 0.000 1.091 24 E CA 0.090 56.490 56.400 0.001 0.000 0.880 24 E CB -0.338 29.363 29.700 0.001 0.000 0.873 24 E HN 0.602 nan 8.360 nan 0.000 0.527 25 L N 1.353 122.576 121.223 0.001 0.000 2.289 25 L HA 0.285 4.625 4.340 -0.000 0.000 0.285 25 L C 0.257 177.129 176.870 0.002 0.000 1.049 25 L CA -0.286 54.555 54.840 0.002 0.000 0.804 25 L CB 1.113 43.174 42.059 0.002 0.000 1.195 25 L HN -0.201 nan 8.230 nan 0.000 0.428 26 Q N 1.825 121.626 119.800 0.002 0.000 2.375 26 Q HA 0.640 4.980 4.340 -0.000 0.000 0.271 26 Q C -0.667 175.335 176.000 0.003 0.000 1.074 26 Q CA -0.751 55.053 55.803 0.002 0.000 0.808 26 Q CB 2.860 31.599 28.738 0.001 0.000 1.327 26 Q HN 0.767 nan 8.270 nan 0.000 0.441 27 A N 2.089 124.911 122.820 0.004 0.000 2.313 27 A HA 0.497 4.817 4.320 -0.000 0.000 0.261 27 A C 0.282 177.869 177.584 0.005 0.000 1.090 27 A CA -0.552 51.488 52.037 0.006 0.000 0.807 27 A CB -0.005 19.000 19.000 0.008 0.000 1.055 27 A HN 0.792 nan 8.150 nan 0.000 0.492 28 I N -0.691 119.883 120.570 0.006 0.000 2.813 28 I HA 0.441 4.611 4.170 -0.000 0.000 0.287 28 I C 0.722 176.842 176.117 0.004 0.000 1.196 28 I CA -0.419 60.883 61.300 0.003 0.000 1.421 28 I CB 0.259 38.262 38.000 0.004 0.000 1.365 28 I HN 0.701 nan 8.210 nan 0.000 0.591 29 A N 6.743 129.562 122.820 -0.000 0.000 2.531 29 A HA 0.240 4.560 4.320 -0.000 0.000 0.236 29 A C -0.962 176.624 177.584 0.004 0.000 1.062 29 A CA -0.895 51.142 52.037 0.000 0.000 0.760 29 A CB -0.532 18.466 19.000 -0.004 0.000 0.995 29 A HN 0.820 nan 8.150 nan 0.000 0.501 30 P HA -0.241 nan 4.420 nan 0.000 0.216 30 P C 1.049 178.354 177.300 0.009 0.000 1.150 30 P CA 1.753 64.859 63.100 0.009 0.000 0.843 30 P CB 0.058 31.763 31.700 0.009 0.000 0.787 31 E N 0.328 120.530 120.200 0.004 0.000 2.107 31 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 31 E C 2.008 178.606 176.600 -0.002 0.000 0.982 31 E CA 1.042 57.443 56.400 0.002 0.000 0.809 31 E CB -1.435 28.264 29.700 -0.002 0.000 0.756 31 E HN 0.114 nan 8.360 nan 0.000 0.459 32 V N 2.022 121.933 119.914 -0.006 0.000 2.453 32 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 32 V C 2.714 178.806 176.094 -0.004 0.000 1.048 32 V CA 1.640 63.931 62.300 -0.015 0.000 1.049 32 V CB -0.767 31.044 31.823 -0.020 0.000 0.672 32 V HN 0.414 nan 8.190 nan 0.000 0.457 33 A N -0.263 122.564 122.820 0.011 0.000 1.972 33 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 33 A C 2.176 179.784 177.584 0.039 0.000 1.169 33 A CA 2.057 54.112 52.037 0.031 0.000 0.635 33 A CB -0.455 18.564 19.000 0.033 0.000 0.810 33 A HN 0.528 nan 8.150 nan 0.000 0.446 34 Q N 0.322 120.139 119.800 0.027 0.000 2.079 34 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 34 Q C 2.156 178.175 176.000 0.032 0.000 0.974 34 Q CA 2.227 58.049 55.803 0.032 0.000 0.840 34 Q CB -0.496 28.255 28.738 0.023 0.000 0.898 34 Q HN 0.535 nan 8.270 nan 0.000 0.430 35 S N 0.200 115.908 115.700 0.013 0.000 2.368 35 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 35 S C 1.637 176.241 174.600 0.005 0.000 1.030 35 S CA 1.092 59.295 58.200 0.004 0.000 0.999 35 S CB -0.444 62.739 63.200 -0.027 0.000 0.844 35 S HN 0.383 nan 8.310 nan 0.000 0.459 36 L N 1.883 123.097 121.223 -0.015 0.000 2.083 36 L HA 0.012 4.352 4.340 -0.000 0.000 0.209 36 L C 2.370 179.263 176.870 0.039 0.000 1.083 36 L CA 1.679 56.489 54.840 -0.050 0.000 0.752 36 L CB -1.089 40.956 42.059 -0.023 0.000 0.899 36 L HN 0.264 nan 8.230 nan 0.000 0.433 37 A N -1.036 121.854 122.820 0.117 0.000 1.902 37 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 37 A C 2.199 179.871 177.584 0.147 0.000 1.181 37 A CA 1.754 53.899 52.037 0.179 0.000 0.623 37 A CB -0.559 18.515 19.000 0.123 0.000 0.818 37 A HN 0.567 nan 8.150 nan 0.000 0.443 38 E N -1.528 118.731 120.200 0.097 0.000 2.150 38 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 38 E C 1.715 178.367 176.600 0.088 0.000 0.985 38 E CA 1.090 57.539 56.400 0.081 0.000 0.814 38 E CB -0.230 29.509 29.700 0.065 0.000 0.752 38 E HN 0.703 nan 8.360 nan 0.000 0.466 39 F N 0.644 120.539 119.950 -0.092 0.000 2.102 39 F HA -0.200 4.327 4.527 0.000 0.000 0.298 39 F C 1.738 177.476 175.800 -0.103 0.000 1.105 39 F CA 1.274 59.179 58.000 -0.158 0.000 1.239 39 F CB -0.219 38.589 39.000 -0.320 0.000 0.991 39 F HN -0.085 nan 8.300 nan 0.000 0.474 40 F N 0.683 120.607 119.950 -0.043 0.000 2.234 40 F HA -0.036 4.490 4.527 -0.000 0.000 0.299 40 F C 2.593 178.311 175.800 -0.137 0.000 1.087 40 F CA 0.888 58.801 58.000 -0.145 0.000 1.340 40 F CB -1.594 37.405 39.000 -0.002 0.000 1.031 40 F HN 0.091 nan 8.300 nan 0.000 0.500 41 A N -0.163 122.719 122.820 0.103 0.000 1.902 41 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 41 A C 2.406 179.985 177.584 -0.008 0.000 1.181 41 A CA 1.844 53.910 52.037 0.048 0.000 0.623 41 A CB -1.235 17.794 19.000 0.049 0.000 0.818 41 A HN 0.163 nan 8.150 nan 0.000 0.443 42 V N -0.031 119.849 119.914 -0.057 0.000 2.568 42 V HA -0.222 3.897 4.120 -0.000 0.000 0.253 42 V C 2.300 178.331 176.094 -0.105 0.000 1.072 42 V CA 1.828 64.079 62.300 -0.081 0.000 1.084 42 V CB -0.619 31.142 31.823 -0.103 0.000 0.676 42 V HN 0.566 nan 8.190 nan 0.000 0.469 43 L N -0.081 121.054 121.223 -0.146 0.000 2.509 43 L HA 0.216 4.555 4.340 -0.000 0.000 0.222 43 L C 1.761 178.616 176.870 -0.024 0.000 1.123 43 L CA 0.454 55.234 54.840 -0.101 0.000 0.856 43 L CB -0.334 41.648 42.059 -0.129 0.000 0.985 43 L HN 0.266 nan 8.230 nan 0.000 0.456 44 A N 0.114 122.927 122.820 -0.012 0.000 3.074 44 A HA 0.092 4.412 4.320 -0.000 0.000 0.251 44 A C -0.329 177.254 177.584 -0.001 0.000 1.695 44 A CA 0.168 52.206 52.037 0.002 0.000 1.343 44 A CB -0.666 18.339 19.000 0.008 0.000 1.078 44 A HN 0.180 nan 8.150 nan 0.000 0.644 45 D N 0.296 120.695 120.400 -0.002 0.000 2.736 45 D HA 0.336 4.975 4.640 -0.000 0.000 0.243 45 D C -2.381 173.921 176.300 0.004 0.000 1.304 45 D CA -1.610 52.389 54.000 -0.002 0.000 0.934 45 D CB 2.107 42.902 40.800 -0.009 0.000 1.382 45 D HN -0.032 nan 8.370 nan 0.000 0.571 46 P HA -0.114 nan 4.420 nan 0.000 0.216 46 P C 1.012 178.317 177.300 0.009 0.000 1.153 46 P CA 0.985 64.093 63.100 0.013 0.000 0.858 46 P CB 0.410 32.116 31.700 0.010 0.000 0.789 47 N N -0.830 117.871 118.700 0.001 0.000 2.188 47 N HA -0.101 4.638 4.740 -0.000 0.000 0.184 47 N C 1.735 177.237 175.510 -0.013 0.000 1.018 47 N CA 1.051 54.098 53.050 -0.005 0.000 0.858 47 N CB -0.507 37.975 38.487 -0.007 0.000 0.989 47 N HN 0.220 nan 8.380 nan 0.000 0.426 48 R N 0.507 120.998 120.500 -0.014 0.000 2.092 48 R HA 0.099 4.439 4.340 -0.000 0.000 0.231 48 R C 2.262 178.546 176.300 -0.028 0.000 1.119 48 R CA 0.574 56.659 56.100 -0.025 0.000 0.970 48 R CB -0.273 30.012 30.300 -0.024 0.000 0.864 48 R HN 0.199 nan 8.270 nan 0.000 0.440 49 L N 0.175 121.397 121.223 -0.003 0.000 2.056 49 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 49 L C 2.547 179.417 176.870 -0.000 0.000 1.078 49 L CA 1.382 56.235 54.840 0.021 0.000 0.749 49 L CB -0.381 41.726 42.059 0.081 0.000 0.901 49 L HN 0.159 nan 8.230 nan 0.000 0.433 50 R N -0.113 120.390 120.500 0.004 0.000 2.096 50 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 50 R C 2.303 178.582 176.300 -0.035 0.000 1.127 50 R CA 1.118 57.218 56.100 -0.001 0.000 0.968 50 R CB -0.308 29.994 30.300 0.004 0.000 0.861 50 R HN 0.347 nan 8.270 nan 0.000 0.440 51 L N 0.581 121.775 121.223 -0.048 0.000 2.027 51 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 51 L C 2.354 179.167 176.870 -0.095 0.000 1.074 51 L CA 1.183 55.985 54.840 -0.063 0.000 0.745 51 L CB -0.338 41.682 42.059 -0.065 0.000 0.898 51 L HN 0.230 nan 8.230 nan 0.000 0.433 52 L N -0.518 120.625 121.223 -0.133 0.000 2.083 52 L HA -0.203 4.136 4.340 -0.000 0.000 0.209 52 L C 2.871 179.520 176.870 -0.369 0.000 1.083 52 L CA 1.512 56.216 54.840 -0.227 0.000 0.752 52 L CB -0.762 41.138 42.059 -0.265 0.000 0.899 52 L HN 0.405 nan 8.230 nan 0.000 0.433 53 S N 0.152 115.636 115.700 -0.360 0.000 2.400 53 S HA -0.166 4.304 4.470 -0.000 0.000 0.232 53 S C 1.910 176.435 174.600 -0.126 0.000 1.025 53 S CA 1.008 59.028 58.200 -0.299 0.000 0.993 53 S CB -0.484 62.705 63.200 -0.018 0.000 0.808 53 S HN 0.387 nan 8.310 nan 0.000 0.478 54 L N 0.322 121.493 121.223 -0.086 0.000 2.095 54 L HA 0.162 4.502 4.340 -0.000 0.000 0.204 54 L C 2.558 179.408 176.870 -0.033 0.000 1.080 54 L CA 0.844 55.663 54.840 -0.035 0.000 0.759 54 L CB -0.428 41.620 42.059 -0.019 0.000 0.914 54 L HN 0.294 nan 8.230 nan 0.000 0.439 55 L N -0.332 120.860 121.223 -0.052 0.000 2.275 55 L HA -0.140 4.200 4.340 -0.000 0.000 0.215 55 L C 2.690 179.536 176.870 -0.041 0.000 1.119 55 L CA 0.728 55.554 54.840 -0.022 0.000 0.790 55 L CB -0.630 41.422 42.059 -0.011 0.000 0.919 55 L HN 0.237 nan 8.230 nan 0.000 0.443 56 A N 0.126 122.887 122.820 -0.098 0.000 2.067 56 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 56 A C 2.303 179.882 177.584 -0.008 0.000 1.158 56 A CA 1.212 53.203 52.037 -0.077 0.000 0.661 56 A CB -0.261 18.654 19.000 -0.142 0.000 0.801 56 A HN 0.388 nan 8.150 nan 0.000 0.452 57 R N -1.793 118.708 120.500 0.001 0.000 2.307 57 R HA 0.283 4.623 4.340 -0.000 0.000 0.200 57 R C -0.092 176.219 176.300 0.020 0.000 0.893 57 R CA 0.725 56.837 56.100 0.021 0.000 1.042 57 R CB 0.496 30.813 30.300 0.028 0.000 1.059 57 R HN 0.308 nan 8.270 nan 0.000 0.530 58 S N 0.762 116.474 115.700 0.020 0.000 2.578 58 S HA 0.033 4.503 4.470 -0.000 0.000 0.285 58 S C -1.810 172.820 174.600 0.050 0.000 1.126 58 S CA -0.966 57.251 58.200 0.028 0.000 0.878 58 S CB 1.129 64.347 63.200 0.030 0.000 1.091 58 S HN 0.291 nan 8.310 nan 0.000 0.450 59 E N 4.443 124.677 120.200 0.056 0.000 2.344 59 E HA 0.574 4.924 4.350 -0.000 0.000 0.270 59 E C -0.760 175.952 176.600 0.186 0.000 1.021 59 E CA -0.375 56.092 56.400 0.112 0.000 0.887 59 E CB 0.551 30.295 29.700 0.073 0.000 0.997 59 E HN 0.485 nan 8.360 nan 0.000 0.429 60 L N 2.214 123.577 121.223 0.233 0.000 2.359 60 L HA 0.472 4.812 4.340 -0.000 0.000 0.256 60 L C -0.582 176.424 176.870 0.226 0.000 1.026 60 L CA -1.249 53.727 54.840 0.227 0.000 0.828 60 L CB 2.042 44.176 42.059 0.125 0.000 1.406 60 L HN 0.720 nan 8.230 nan 0.000 0.413 61 C N -0.031 119.339 119.300 0.117 0.000 2.422 61 C HA 0.225 4.685 4.460 -0.000 0.000 0.364 61 C C 2.059 177.091 174.990 0.070 0.000 1.251 61 C CA -0.648 58.398 59.018 0.046 0.000 2.441 61 C CB 1.423 29.134 27.740 -0.049 0.000 2.393 61 C HN 0.637 nan 8.230 nan 0.000 0.606 62 V N 2.146 122.098 119.914 0.062 0.000 2.392 62 V HA -0.121 3.999 4.120 -0.000 0.000 0.249 62 V C 2.381 178.467 176.094 -0.014 0.000 1.059 62 V CA 2.590 64.888 62.300 -0.005 0.000 1.051 62 V CB -1.348 30.456 31.823 -0.031 0.000 0.658 62 V HN 1.174 nan 8.190 nan 0.000 0.455 63 G N -0.337 108.464 108.800 0.000 0.000 2.422 63 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 63 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 63 G C 1.235 176.139 174.900 0.006 0.000 1.146 63 G CA 0.964 46.065 45.100 0.001 0.000 0.769 63 G HN 0.521 nan 8.290 nan 0.000 0.547 64 D N 0.576 120.986 120.400 0.017 0.000 2.103 64 D HA -0.035 4.605 4.640 -0.000 0.000 0.199 64 D C 2.678 178.984 176.300 0.011 0.000 0.978 64 D CA 0.398 54.411 54.000 0.021 0.000 0.829 64 D CB -0.275 40.549 40.800 0.039 0.000 0.981 64 D HN 0.279 nan 8.370 nan 0.000 0.464 65 L N 0.928 122.154 121.223 0.005 0.000 2.046 65 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 65 L C 2.589 179.447 176.870 -0.021 0.000 1.077 65 L CA 1.135 55.968 54.840 -0.012 0.000 0.747 65 L CB -0.408 41.629 42.059 -0.036 0.000 0.896 65 L HN -0.026 nan 8.230 nan 0.000 0.432 66 A N -0.649 122.156 122.820 -0.024 0.000 1.877 66 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 66 A C 2.228 179.804 177.584 -0.013 0.000 1.186 66 A CA 1.592 53.615 52.037 -0.024 0.000 0.620 66 A CB -0.503 18.479 19.000 -0.029 0.000 0.822 66 A HN 0.448 nan 8.150 nan 0.000 0.443 67 Q N -0.895 118.901 119.800 -0.007 0.000 2.084 67 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 67 Q C 2.422 178.422 176.000 -0.000 0.000 0.978 67 Q CA 1.389 57.191 55.803 -0.002 0.000 0.844 67 Q CB -0.338 28.402 28.738 0.003 0.000 0.898 67 Q HN 0.698 nan 8.270 nan 0.000 0.426 68 A N 0.605 123.426 122.820 0.000 0.000 1.898 68 A HA -0.134 4.185 4.320 -0.000 0.000 0.216 68 A C 1.858 179.441 177.584 -0.001 0.000 1.181 68 A CA 1.004 53.042 52.037 0.002 0.000 0.620 68 A CB -0.263 18.740 19.000 0.004 0.000 0.819 68 A HN 0.267 nan 8.150 nan 0.000 0.442 69 I N -0.979 119.588 120.570 -0.006 0.000 3.059 69 I HA 0.054 4.224 4.170 -0.000 0.000 0.270 69 I C 1.696 177.810 176.117 -0.005 0.000 1.238 69 I CA 1.321 62.617 61.300 -0.007 0.000 1.478 69 I CB -1.456 36.536 38.000 -0.014 0.000 1.097 69 I HN 0.517 nan 8.210 nan 0.000 0.455 70 G N 2.202 110.999 108.800 -0.005 0.000 2.212 70 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.255 70 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.255 70 G C 0.219 175.116 174.900 -0.005 0.000 1.062 70 G CA 0.429 45.527 45.100 -0.004 0.000 0.815 70 G HN 0.396 nan 8.290 nan 0.000 0.497 71 V N -3.266 116.643 119.914 -0.008 0.000 3.156 71 V HA 0.972 5.092 4.120 -0.000 0.000 0.311 71 V C 0.723 176.809 176.094 -0.013 0.000 1.208 71 V CA -0.185 62.110 62.300 -0.008 0.000 1.063 71 V CB 1.417 33.235 31.823 -0.008 0.000 1.098 71 V HN 1.525 nan 8.190 nan 0.000 0.452 72 S N -0.623 115.070 115.700 -0.012 0.000 2.585 72 S HA 0.283 4.753 4.470 -0.000 0.000 0.273 72 S C 0.679 175.256 174.600 -0.039 0.000 1.339 72 S CA 0.281 58.470 58.200 -0.020 0.000 1.028 72 S CB 0.705 63.897 63.200 -0.012 0.000 0.906 72 S HN 0.835 nan 8.310 nan 0.000 0.528 73 E N 1.144 121.315 120.200 -0.049 0.000 2.153 73 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 73 E C 2.022 178.553 176.600 -0.115 0.000 0.988 73 E CA 1.120 57.477 56.400 -0.072 0.000 0.811 73 E CB -0.239 29.424 29.700 -0.063 0.000 0.746 73 E HN 0.702 nan 8.360 nan 0.000 0.466 74 S N 0.491 116.124 115.700 -0.112 0.000 2.359 74 S HA -0.197 4.273 4.470 -0.000 0.000 0.224 74 S C 2.108 176.558 174.600 -0.250 0.000 1.035 74 S CA 1.255 59.340 58.200 -0.192 0.000 1.018 74 S CB -0.133 63.016 63.200 -0.086 0.000 0.876 74 S HN 0.362 nan 8.310 nan 0.000 0.448 75 A N 0.661 123.450 122.820 -0.053 0.000 1.902 75 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 75 A C 2.327 179.898 177.584 -0.022 0.000 1.181 75 A CA 1.753 53.819 52.037 0.049 0.000 0.623 75 A CB -0.992 18.033 19.000 0.042 0.000 0.818 75 A HN 0.451 nan 8.150 nan 0.000 0.443 76 V N -0.180 119.686 119.914 -0.079 0.000 2.343 76 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 76 V C 2.777 178.771 176.094 -0.167 0.000 1.051 76 V CA 2.287 64.522 62.300 -0.109 0.000 1.036 76 V CB -0.885 30.871 31.823 -0.111 0.000 0.654 76 V HN 0.551 nan 8.190 nan 0.000 0.451 77 S N -1.227 114.342 115.700 -0.218 0.000 2.370 77 S HA -0.232 4.238 4.470 -0.000 0.000 0.226 77 S C 1.905 176.390 174.600 -0.191 0.000 1.033 77 S CA 1.495 59.545 58.200 -0.251 0.000 1.011 77 S CB -0.448 62.576 63.200 -0.292 0.000 0.852 77 S HN 0.656 nan 8.310 nan 0.000 0.457 78 H N 1.538 120.566 119.070 -0.070 0.000 2.319 78 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 78 H C 2.378 177.672 175.328 -0.058 0.000 1.092 78 H CA 1.561 57.578 56.048 -0.052 0.000 1.302 78 H CB -0.615 29.123 29.762 -0.039 0.000 1.373 78 H HN 0.525 nan 8.280 nan 0.000 0.497 79 Q N 0.071 119.903 119.800 0.053 0.000 2.124 79 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 79 Q C 2.659 178.629 176.000 -0.051 0.000 0.977 79 Q CA 0.797 56.597 55.803 -0.005 0.000 0.850 79 Q CB -0.017 28.704 28.738 -0.028 0.000 0.901 79 Q HN 0.371 nan 8.270 nan 0.000 0.429 80 L N 0.061 121.208 121.223 -0.127 0.000 2.093 80 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 80 L C 2.595 179.419 176.870 -0.077 0.000 1.085 80 L CA 0.961 55.675 54.840 -0.210 0.000 0.755 80 L CB -0.302 41.432 42.059 -0.542 0.000 0.904 80 L HN 0.181 nan 8.230 nan 0.000 0.435 81 R N -0.551 119.931 120.500 -0.031 0.000 2.091 81 R HA -0.197 4.142 4.340 -0.000 0.000 0.238 81 R C 2.611 178.940 176.300 0.048 0.000 1.136 81 R CA 1.794 57.914 56.100 0.034 0.000 0.959 81 R CB -0.204 30.128 30.300 0.052 0.000 0.856 81 R HN 0.168 nan 8.270 nan 0.000 0.437 82 S N -0.183 115.536 115.700 0.032 0.000 2.355 82 S HA -0.076 4.394 4.470 -0.000 0.000 0.222 82 S C 1.739 176.362 174.600 0.038 0.000 1.031 82 S CA 0.897 59.116 58.200 0.032 0.000 0.993 82 S CB -0.125 63.086 63.200 0.018 0.000 0.859 82 S HN 0.207 nan 8.310 nan 0.000 0.453 83 L N 2.160 123.400 121.223 0.028 0.000 2.131 83 L HA 0.088 4.428 4.340 -0.000 0.000 0.210 83 L C 2.521 179.444 176.870 0.089 0.000 1.092 83 L CA 1.516 56.383 54.840 0.044 0.000 0.759 83 L CB -1.194 40.876 42.059 0.018 0.000 0.903 83 L HN 0.338 nan 8.230 nan 0.000 0.435 84 R N -0.197 120.374 120.500 0.118 0.000 2.073 84 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 84 R C 1.958 178.335 176.300 0.128 0.000 1.134 84 R CA 1.550 57.755 56.100 0.174 0.000 0.952 84 R CB -0.073 30.370 30.300 0.239 0.000 0.850 84 R HN 0.398 nan 8.270 nan 0.000 0.433 85 N N 0.859 119.619 118.700 0.100 0.000 2.244 85 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 85 N C 1.677 177.231 175.510 0.073 0.000 1.016 85 N CA 0.933 54.031 53.050 0.079 0.000 0.866 85 N CB -0.142 38.383 38.487 0.064 0.000 0.980 85 N HN 0.277 nan 8.380 nan 0.000 0.430 86 L N 0.489 121.758 121.223 0.075 0.000 2.610 86 L HA 0.142 4.482 4.340 -0.000 0.000 0.232 86 L C 0.258 177.192 176.870 0.107 0.000 1.149 86 L CA 0.163 55.053 54.840 0.083 0.000 0.872 86 L CB -0.149 41.952 42.059 0.071 0.000 0.992 86 L HN 0.092 nan 8.230 nan 0.000 0.447 87 R N -1.166 119.393 120.500 0.098 0.000 3.651 87 R HA -0.208 4.131 4.340 -0.000 0.000 0.292 87 R C 0.899 177.272 176.300 0.121 0.000 1.161 87 R CA 0.269 56.428 56.100 0.097 0.000 0.787 87 R CB -2.023 28.321 30.300 0.073 0.000 1.249 87 R HN 0.374 nan 8.270 nan 0.000 0.476 88 L N -0.502 120.797 121.223 0.125 0.000 2.298 88 L HA 0.135 4.475 4.340 -0.000 0.000 0.209 88 L C 1.074 178.011 176.870 0.110 0.000 1.084 88 L CA 0.645 55.562 54.840 0.128 0.000 0.816 88 L CB 0.526 42.643 42.059 0.096 0.000 0.967 88 L HN 0.171 nan 8.230 nan 0.000 0.460 89 V N -3.769 116.222 119.914 0.127 0.000 3.040 89 V HA 0.843 4.963 4.120 -0.000 0.000 0.312 89 V C -0.409 175.805 176.094 0.202 0.000 1.115 89 V CA -0.496 61.904 62.300 0.166 0.000 0.998 89 V CB 1.878 33.826 31.823 0.207 0.000 1.042 89 V HN 0.118 nan 8.190 nan 0.000 0.433 90 S N 1.632 117.450 115.700 0.197 0.000 2.806 90 S HA 0.970 5.440 4.470 -0.000 0.000 0.306 90 S C -0.958 173.712 174.600 0.116 0.000 1.167 90 S CA -0.321 57.949 58.200 0.116 0.000 0.847 90 S CB 1.888 65.075 63.200 -0.022 0.000 1.216 90 S HN 2.185 nan 8.310 nan 0.000 0.532 91 Y N -1.517 118.711 120.300 -0.120 0.000 2.705 91 Y HA 0.865 5.415 4.550 -0.000 0.000 0.332 91 Y C -0.976 174.840 175.900 -0.140 0.000 1.221 91 Y CA -1.308 56.625 58.100 -0.279 0.000 1.059 91 Y CB 1.001 39.038 38.460 -0.705 0.000 1.298 91 Y HN 1.126 nan 8.280 nan 0.000 0.459 92 R N 0.658 121.220 120.500 0.105 0.000 2.643 92 R HA 0.670 5.010 4.340 -0.000 0.000 0.269 92 R C -2.192 174.232 176.300 0.206 0.000 1.037 92 R CA -1.211 54.944 56.100 0.091 0.000 0.894 92 R CB 1.984 32.307 30.300 0.039 0.000 1.238 92 R HN 0.572 nan 8.270 nan 0.000 0.459 93 K N 1.620 122.121 120.400 0.168 0.000 2.213 93 K HA 0.204 4.524 4.320 -0.000 0.000 0.270 93 K C -0.843 175.859 176.600 0.170 0.000 1.002 93 K CA -0.427 55.954 56.287 0.156 0.000 0.868 93 K CB 1.733 34.296 32.500 0.105 0.000 1.093 93 K HN 0.570 nan 8.250 nan 0.000 0.454 94 Q N 2.429 122.379 119.800 0.250 0.000 2.798 94 Q HA 0.290 4.630 4.340 -0.000 0.000 0.250 94 Q C 0.223 176.354 176.000 0.218 0.000 1.006 94 Q CA 0.053 56.003 55.803 0.244 0.000 0.759 94 Q CB 0.328 29.284 28.738 0.363 0.000 1.201 94 Q HN 0.833 nan 8.270 nan 0.000 0.486 95 G N 3.385 112.262 108.800 0.129 0.000 2.720 95 G HA2 -0.431 3.528 3.960 -0.000 0.000 0.293 95 G HA3 -0.431 3.528 3.960 -0.000 0.000 0.293 95 G C 0.536 175.469 174.900 0.055 0.000 1.256 95 G CA 0.373 45.530 45.100 0.095 0.000 0.974 95 G HN 0.658 nan 8.290 nan 0.000 0.551 96 R N 1.060 121.591 120.500 0.052 0.000 2.300 96 R HA 0.288 4.627 4.340 -0.000 0.000 0.199 96 R C 0.532 176.630 176.300 -0.338 0.000 0.920 96 R CA 0.500 56.529 56.100 -0.118 0.000 1.046 96 R CB 0.089 30.302 30.300 -0.146 0.000 0.984 96 R HN 0.652 nan 8.270 nan 0.000 0.493 97 H N 0.304 119.327 119.070 -0.079 0.000 2.670 97 H HA 0.420 4.976 4.556 -0.000 0.000 0.361 97 H C -0.913 174.256 175.328 -0.265 0.000 1.169 97 H CA -1.009 54.895 56.048 -0.241 0.000 1.198 97 H CB 2.777 32.258 29.762 -0.467 0.000 1.700 97 H HN -0.199 nan 8.280 nan 0.000 0.542 98 V N 3.350 123.129 119.914 -0.225 0.000 2.350 98 V HA 0.154 4.274 4.120 -0.000 0.000 0.285 98 V C -1.011 174.934 176.094 -0.247 0.000 1.014 98 V CA -0.674 61.519 62.300 -0.178 0.000 0.831 98 V CB 0.391 32.100 31.823 -0.190 0.000 1.000 98 V HN 0.548 nan 8.190 nan 0.000 0.433 99 Y N 4.157 124.458 120.300 0.001 0.000 2.328 99 Y HA 0.562 5.112 4.550 -0.000 0.000 0.337 99 Y C -0.104 175.775 175.900 -0.034 0.000 1.008 99 Y CA -0.565 57.555 58.100 0.033 0.000 1.129 99 Y CB 0.990 39.472 38.460 0.036 0.000 1.185 99 Y HN 0.515 nan 8.280 nan 0.000 0.476 100 Y N 3.085 123.510 120.300 0.209 0.000 2.320 100 Y HA 0.391 4.941 4.550 0.000 0.000 0.324 100 Y C 0.260 176.241 175.900 0.134 0.000 1.190 100 Y CA -0.431 57.770 58.100 0.168 0.000 1.215 100 Y CB 1.285 39.805 38.460 0.100 0.000 1.221 100 Y HN 0.518 nan 8.280 nan 0.000 0.486 101 Q N 1.704 121.656 119.800 0.253 0.000 2.534 101 Q HA 0.449 4.789 4.340 -0.000 0.000 0.290 101 Q C -1.932 174.141 176.000 0.123 0.000 0.991 101 Q CA -1.003 54.888 55.803 0.146 0.000 0.783 101 Q CB 1.680 30.471 28.738 0.090 0.000 1.470 101 Q HN 0.677 nan 8.270 nan 0.000 0.406 102 L N 1.967 123.232 121.223 0.071 0.000 2.456 102 L HA 0.005 4.344 4.340 -0.000 0.000 0.272 102 L C 1.572 178.478 176.870 0.060 0.000 1.189 102 L CA -0.053 54.820 54.840 0.055 0.000 0.846 102 L CB 0.434 42.502 42.059 0.015 0.000 1.111 102 L HN 0.853 nan 8.230 nan 0.000 0.475 103 Q N 1.961 121.804 119.800 0.073 0.000 2.112 103 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 103 Q C -0.288 175.743 176.000 0.051 0.000 0.987 103 Q CA 2.231 58.073 55.803 0.066 0.000 0.858 103 Q CB 0.137 28.926 28.738 0.084 0.000 0.905 103 Q HN 0.867 nan 8.270 nan 0.000 0.420 104 D N -4.562 115.871 120.400 0.055 0.000 2.692 104 D HA 0.076 4.716 4.640 -0.000 0.000 0.303 104 D C 0.158 176.468 176.300 0.016 0.000 1.278 104 D CA -0.569 53.454 54.000 0.038 0.000 0.852 104 D CB -0.485 40.346 40.800 0.052 0.000 1.375 104 D HN 0.003 nan 8.370 nan 0.000 0.453 105 H N -0.997 117.998 119.070 -0.124 0.000 2.495 105 H HA -0.062 4.494 4.556 -0.000 0.000 0.287 105 H C 0.867 176.139 175.328 -0.095 0.000 1.033 105 H CA 1.307 57.279 56.048 -0.127 0.000 1.307 105 H CB 0.268 29.920 29.762 -0.183 0.000 1.401 105 H HN 0.395 nan 8.280 nan 0.000 0.555 106 H N 0.128 119.267 119.070 0.115 0.000 2.387 106 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 106 H C 2.437 177.810 175.328 0.076 0.000 1.090 106 H CA 1.024 57.126 56.048 0.091 0.000 1.332 106 H CB 0.242 30.040 29.762 0.059 0.000 1.386 106 H HN 0.337 nan 8.280 nan 0.000 0.516 107 I N 0.519 121.195 120.570 0.177 0.000 2.226 107 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 107 I C 2.626 178.814 176.117 0.118 0.000 1.100 107 I CA 0.675 62.080 61.300 0.174 0.000 1.374 107 I CB -1.129 36.955 38.000 0.140 0.000 1.057 107 I HN 0.025 nan 8.210 nan 0.000 0.413 108 V N 1.497 121.401 119.914 -0.017 0.000 2.343 108 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 108 V C 2.874 178.973 176.094 0.008 0.000 1.051 108 V CA 1.759 64.029 62.300 -0.050 0.000 1.036 108 V CB -1.262 30.397 31.823 -0.274 0.000 0.654 108 V HN 0.438 nan 8.190 nan 0.000 0.451 109 A N 1.176 123.952 122.820 -0.075 0.000 1.877 109 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 109 A C 2.157 179.816 177.584 0.125 0.000 1.186 109 A CA 2.199 54.264 52.037 0.047 0.000 0.620 109 A CB -0.629 18.451 19.000 0.133 0.000 0.822 109 A HN 0.643 nan 8.150 nan 0.000 0.443 110 L N -2.702 118.628 121.223 0.180 0.000 2.141 110 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 110 L C 2.329 179.312 176.870 0.189 0.000 1.094 110 L CA 2.238 57.201 54.840 0.206 0.000 0.763 110 L CB -1.305 40.929 42.059 0.292 0.000 0.908 110 L HN 0.372 nan 8.230 nan 0.000 0.437 111 Y N 0.517 120.869 120.300 0.087 0.000 2.163 111 Y HA -0.165 4.384 4.550 -0.000 0.000 0.288 111 Y C 2.609 178.538 175.900 0.048 0.000 1.136 111 Y CA 1.855 59.992 58.100 0.061 0.000 1.147 111 Y CB -0.287 38.197 38.460 0.040 0.000 0.987 111 Y HN 0.238 nan 8.280 nan 0.000 0.509 112 Q N 0.477 120.218 119.800 -0.098 0.000 2.046 112 Q HA -0.192 4.148 4.340 -0.000 0.000 0.200 112 Q C 2.015 177.944 176.000 -0.119 0.000 0.975 112 Q CA 1.468 57.170 55.803 -0.168 0.000 0.836 112 Q CB -0.641 28.099 28.738 0.003 0.000 0.896 112 Q HN 0.599 nan 8.270 nan 0.000 0.428 113 N N 0.677 119.362 118.700 -0.026 0.000 2.104 113 N HA -0.124 4.616 4.740 -0.000 0.000 0.190 113 N C 1.700 177.210 175.510 -0.001 0.000 1.024 113 N CA 1.347 54.401 53.050 0.006 0.000 0.853 113 N CB -0.050 38.463 38.487 0.042 0.000 1.008 113 N HN 0.223 nan 8.380 nan 0.000 0.424 114 A N 0.995 123.797 122.820 -0.029 0.000 1.930 114 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 114 A C 2.241 179.803 177.584 -0.037 0.000 1.175 114 A CA 0.817 52.842 52.037 -0.019 0.000 0.627 114 A CB -0.569 18.415 19.000 -0.028 0.000 0.815 114 A HN 0.209 nan 8.150 nan 0.000 0.443 115 L N 0.012 121.135 121.223 -0.167 0.000 2.056 115 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 115 L C 1.654 178.466 176.870 -0.097 0.000 1.078 115 L CA 2.292 57.018 54.840 -0.190 0.000 0.749 115 L CB -0.551 41.283 42.059 -0.376 0.000 0.901 115 L HN 0.322 nan 8.230 nan 0.000 0.433 116 D N -1.685 118.675 120.400 -0.066 0.000 2.117 116 D HA -0.239 4.401 4.640 -0.000 0.000 0.197 116 D C 2.018 178.313 176.300 -0.008 0.000 0.987 116 D CA 1.554 55.536 54.000 -0.030 0.000 0.829 116 D CB -0.211 40.584 40.800 -0.008 0.000 0.961 116 D HN 0.542 nan 8.370 nan 0.000 0.460 117 H N 0.921 119.958 119.070 -0.055 0.000 2.319 117 H HA -0.048 4.508 4.556 -0.000 0.000 0.299 117 H C 2.193 177.493 175.328 -0.046 0.000 1.092 117 H CA 1.360 57.381 56.048 -0.045 0.000 1.302 117 H CB -0.492 29.241 29.762 -0.047 0.000 1.373 117 H HN 0.044 nan 8.280 nan 0.000 0.497 118 L N -0.076 121.051 121.223 -0.160 0.000 2.042 118 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 118 L C 2.573 179.340 176.870 -0.172 0.000 1.076 118 L CA 1.803 56.528 54.840 -0.192 0.000 0.749 118 L CB -0.474 41.540 42.059 -0.076 0.000 0.893 118 L HN 0.496 nan 8.230 nan 0.000 0.432 119 Q N -0.432 119.296 119.800 -0.120 0.000 2.172 119 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 119 Q C 0.512 176.454 176.000 -0.097 0.000 0.964 119 Q CA 0.679 56.428 55.803 -0.090 0.000 0.855 119 Q CB 0.141 28.843 28.738 -0.061 0.000 0.918 119 Q HN 0.573 nan 8.270 nan 0.000 0.444 120 E N 0.000 120.131 120.200 -0.115 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 120 E CA 0.000 56.342 56.400 -0.097 0.000 0.976 120 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440