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 2ih3_1_C DATA FIRST_RESID 24 DATA SEQUENCE LHWRAAGAAT VLLVIVLLAG SYLAVLAERG APGAQLITYP RALWWACETA DATA SEQUENCE TTVXYGDLYP VTLWGRLVAV VVMVAGITSF GLVTAALATW FVGREQER 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 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 176.805 176.870 -0.109 0.000 1.165 24 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 24 L CB 0.000 42.074 42.059 0.026 0.000 0.961 25 H N -0.630 118.331 119.070 -0.182 0.000 2.321 25 H HA -0.226 4.330 4.556 -0.000 0.000 0.295 25 H C 1.897 177.085 175.328 -0.232 0.000 1.102 25 H CA 2.329 58.202 56.048 -0.292 0.000 1.266 25 H CB -1.338 28.120 29.762 -0.506 0.000 1.363 25 H HN 0.640 nan 8.280 nan 0.000 0.492 26 W N 1.747 122.791 121.300 -0.427 0.000 2.363 26 W HA 0.014 4.674 4.660 -0.000 0.000 0.296 26 W C 3.026 179.445 176.519 -0.166 0.000 1.212 26 W CA 0.519 57.702 57.345 -0.272 0.000 1.260 26 W CB -0.001 29.248 29.460 -0.353 0.000 1.131 26 W HN 0.108 nan 8.180 nan 0.000 0.530 27 R N 0.040 120.577 120.500 0.062 0.000 2.115 27 R HA -0.045 4.295 4.340 -0.000 0.000 0.226 27 R C 2.337 178.649 176.300 0.020 0.000 1.100 27 R CA 1.223 57.341 56.100 0.029 0.000 0.980 27 R CB -0.648 29.652 30.300 0.001 0.000 0.875 27 R HN 0.134 nan 8.270 nan 0.000 0.445 28 A N 1.143 123.966 122.820 0.006 0.000 1.929 28 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 28 A C 2.307 179.901 177.584 0.018 0.000 1.176 28 A CA 1.423 53.461 52.037 0.003 0.000 0.628 28 A CB -0.410 18.583 19.000 -0.013 0.000 0.816 28 A HN 0.355 nan 8.150 nan 0.000 0.444 29 A N -0.376 122.469 122.820 0.041 0.000 1.872 29 A HA 0.199 4.519 4.320 -0.000 0.000 0.214 29 A C 2.404 180.030 177.584 0.070 0.000 1.187 29 A CA 1.758 53.836 52.037 0.068 0.000 0.614 29 A CB -1.375 17.708 19.000 0.138 0.000 0.826 29 A HN 0.666 nan 8.150 nan 0.000 0.442 30 G N -0.328 108.517 108.800 0.074 0.000 2.421 30 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.216 30 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.216 30 G C 1.768 176.682 174.900 0.024 0.000 1.171 30 G CA 1.579 46.702 45.100 0.039 0.000 0.775 30 G HN 0.796 nan 8.290 nan 0.000 0.543 31 A N 1.235 124.068 122.820 0.021 0.000 1.908 31 A HA 0.198 4.518 4.320 -0.000 0.000 0.218 31 A C 2.837 180.431 177.584 0.016 0.000 1.181 31 A CA 2.439 54.484 52.037 0.013 0.000 0.627 31 A CB -0.869 18.137 19.000 0.010 0.000 0.818 31 A HN 0.859 nan 8.150 nan 0.000 0.445 32 A N -1.080 121.753 122.820 0.021 0.000 1.902 32 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 32 A C 2.305 179.905 177.584 0.027 0.000 1.181 32 A CA 2.344 54.395 52.037 0.023 0.000 0.623 32 A CB -1.304 17.711 19.000 0.025 0.000 0.818 32 A HN 0.443 nan 8.150 nan 0.000 0.443 33 T N -0.304 114.269 114.554 0.032 0.000 2.746 33 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 33 T C 1.871 176.583 174.700 0.020 0.000 1.039 33 T CA 1.644 63.762 62.100 0.030 0.000 1.142 33 T CB -0.429 68.457 68.868 0.031 0.000 0.866 33 T HN 0.172 nan 8.240 nan 0.000 0.444 34 V N 1.489 121.413 119.914 0.015 0.000 2.427 34 V HA -0.084 4.036 4.120 -0.000 0.000 0.248 34 V C 2.363 178.464 176.094 0.012 0.000 1.051 34 V CA 1.192 63.498 62.300 0.010 0.000 1.048 34 V CB -0.639 31.187 31.823 0.005 0.000 0.666 34 V HN 0.329 nan 8.190 nan 0.000 0.456 35 L N -0.169 121.062 121.223 0.014 0.000 2.093 35 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 35 L C 2.120 179.001 176.870 0.018 0.000 1.085 35 L CA 1.725 56.574 54.840 0.015 0.000 0.755 35 L CB -0.682 41.386 42.059 0.015 0.000 0.904 35 L HN 0.293 nan 8.230 nan 0.000 0.435 36 L N -1.165 120.069 121.223 0.018 0.000 2.046 36 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 36 L C 2.357 179.237 176.870 0.016 0.000 1.077 36 L CA 1.800 56.650 54.840 0.016 0.000 0.747 36 L CB -0.748 41.322 42.059 0.018 0.000 0.896 36 L HN 0.099 nan 8.230 nan 0.000 0.432 37 V N -0.048 119.877 119.914 0.018 0.000 2.392 37 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 37 V C 2.520 178.628 176.094 0.024 0.000 1.059 37 V CA 2.211 64.524 62.300 0.021 0.000 1.051 37 V CB -0.535 31.299 31.823 0.019 0.000 0.658 37 V HN 0.448 nan 8.190 nan 0.000 0.455 38 I N -0.580 120.002 120.570 0.020 0.000 2.252 38 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 38 I C 2.360 178.497 176.117 0.034 0.000 1.102 38 I CA 1.096 62.408 61.300 0.020 0.000 1.385 38 I CB -0.372 37.635 38.000 0.012 0.000 1.064 38 I HN 0.142 nan 8.210 nan 0.000 0.414 39 V N 1.193 121.127 119.914 0.035 0.000 2.343 39 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 39 V C 2.393 178.523 176.094 0.060 0.000 1.051 39 V CA 1.618 63.946 62.300 0.047 0.000 1.036 39 V CB -0.462 31.381 31.823 0.034 0.000 0.654 39 V HN 0.359 nan 8.190 nan 0.000 0.451 40 L N -0.796 120.453 121.223 0.043 0.000 2.017 40 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 40 L C 2.399 179.334 176.870 0.108 0.000 1.073 40 L CA 1.567 56.440 54.840 0.054 0.000 0.745 40 L CB -0.602 41.478 42.059 0.035 0.000 0.894 40 L HN 0.294 nan 8.230 nan 0.000 0.432 41 L N -0.426 120.850 121.223 0.089 0.000 2.027 41 L HA -0.154 4.186 4.340 -0.000 0.000 0.206 41 L C 2.895 179.847 176.870 0.136 0.000 1.074 41 L CA 1.184 56.086 54.840 0.103 0.000 0.745 41 L CB -0.783 41.307 42.059 0.052 0.000 0.898 41 L HN 0.217 nan 8.230 nan 0.000 0.433 42 A N 0.373 123.258 122.820 0.109 0.000 1.930 42 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 42 A C 2.409 180.131 177.584 0.230 0.000 1.175 42 A CA 1.597 53.717 52.037 0.139 0.000 0.627 42 A CB -1.246 17.806 19.000 0.086 0.000 0.815 42 A HN 0.436 nan 8.150 nan 0.000 0.443 43 G N -0.541 108.385 108.800 0.209 0.000 2.418 43 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 43 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 43 G C 1.817 176.937 174.900 0.366 0.000 1.158 43 G CA 1.328 46.594 45.100 0.276 0.000 0.771 43 G HN 0.480 nan 8.290 nan 0.000 0.545 44 S N -0.257 115.654 115.700 0.352 0.000 2.359 44 S HA -0.188 4.282 4.470 -0.000 0.000 0.224 44 S C 1.969 176.808 174.600 0.399 0.000 1.035 44 S CA 1.437 59.870 58.200 0.388 0.000 1.018 44 S CB -0.475 62.936 63.200 0.352 0.000 0.876 44 S HN 0.550 nan 8.310 nan 0.000 0.448 45 Y N 1.928 122.386 120.300 0.263 0.000 2.200 45 Y HA -0.031 4.519 4.550 -0.000 0.000 0.290 45 Y C 1.874 177.914 175.900 0.233 0.000 1.137 45 Y CA 1.307 59.580 58.100 0.289 0.000 1.163 45 Y CB -0.300 38.219 38.460 0.100 0.000 0.988 45 Y HN 0.133 nan 8.280 nan 0.000 0.518 46 L N -0.495 120.883 121.223 0.259 0.000 2.156 46 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 46 L C 2.725 179.620 176.870 0.041 0.000 1.095 46 L CA 0.817 55.729 54.840 0.120 0.000 0.770 46 L CB -0.815 41.360 42.059 0.194 0.000 0.914 46 L HN 0.320 nan 8.230 nan 0.000 0.439 47 A N -0.192 122.670 122.820 0.069 0.000 1.898 47 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 47 A C 2.335 179.826 177.584 -0.155 0.000 1.181 47 A CA 1.551 53.544 52.037 -0.073 0.000 0.620 47 A CB -0.710 18.150 19.000 -0.233 0.000 0.819 47 A HN 0.165 nan 8.150 nan 0.000 0.442 48 V N -0.312 119.509 119.914 -0.155 0.000 2.343 48 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 48 V C 2.490 178.451 176.094 -0.223 0.000 1.051 48 V CA 1.912 64.053 62.300 -0.264 0.000 1.036 48 V CB -0.728 30.810 31.823 -0.474 0.000 0.654 48 V HN 0.586 nan 8.190 nan 0.000 0.451 49 L N 0.780 121.873 121.223 -0.216 0.000 2.042 49 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 49 L C 2.396 179.199 176.870 -0.111 0.000 1.076 49 L CA 2.454 57.177 54.840 -0.194 0.000 0.749 49 L CB -0.810 41.099 42.059 -0.250 0.000 0.893 49 L HN 0.237 nan 8.230 nan 0.000 0.432 50 A N -1.320 121.457 122.820 -0.072 0.000 1.929 50 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 50 A C 2.129 179.705 177.584 -0.014 0.000 1.176 50 A CA 1.407 53.448 52.037 0.006 0.000 0.628 50 A CB -0.372 18.684 19.000 0.093 0.000 0.816 50 A HN 0.522 nan 8.150 nan 0.000 0.444 51 E N 0.002 120.154 120.200 -0.081 0.000 2.190 51 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 51 E C 0.494 177.038 176.600 -0.094 0.000 0.978 51 E CA -0.001 56.340 56.400 -0.098 0.000 0.839 51 E CB -0.073 29.526 29.700 -0.168 0.000 0.787 51 E HN 0.499 nan 8.360 nan 0.000 0.473 52 R N 0.069 120.502 120.500 -0.110 0.000 2.623 52 R HA 0.178 4.518 4.340 -0.000 0.000 0.271 52 R C 1.003 177.267 176.300 -0.059 0.000 1.043 52 R CA 0.961 57.004 56.100 -0.095 0.000 1.083 52 R CB 0.324 30.560 30.300 -0.107 0.000 0.974 52 R HN 0.307 nan 8.270 nan 0.000 0.436 53 G N 0.704 109.475 108.800 -0.048 0.000 2.213 53 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.226 53 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.226 53 G C -0.076 174.810 174.900 -0.022 0.000 0.992 53 G CA -0.095 44.988 45.100 -0.029 0.000 0.632 53 G HN 0.815 nan 8.290 nan 0.000 0.511 54 A N 1.287 124.089 122.820 -0.030 0.000 2.273 54 A HA 0.754 5.074 4.320 -0.000 0.000 0.320 54 A C -2.024 175.541 177.584 -0.032 0.000 1.358 54 A CA -1.296 50.727 52.037 -0.024 0.000 0.910 54 A CB 0.642 19.628 19.000 -0.022 0.000 1.159 54 A HN 0.108 nan 8.150 nan 0.000 0.526 55 P HA 0.215 nan 4.420 nan 0.000 0.260 55 P C 1.187 178.470 177.300 -0.028 0.000 1.172 55 P CA 2.000 65.085 63.100 -0.025 0.000 0.760 55 P CB 0.618 32.308 31.700 -0.016 0.000 0.773 56 G N 2.045 110.823 108.800 -0.037 0.000 2.217 56 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.246 56 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.246 56 G C 0.477 175.337 174.900 -0.068 0.000 0.990 56 G CA -0.021 45.054 45.100 -0.042 0.000 0.627 56 G HN 0.868 nan 8.290 nan 0.000 0.522 57 A N -0.083 122.691 122.820 -0.077 0.000 2.498 57 A HA 0.599 4.919 4.320 -0.000 0.000 0.239 57 A C 1.064 178.562 177.584 -0.143 0.000 1.068 57 A CA 1.376 53.344 52.037 -0.116 0.000 0.766 57 A CB 0.271 19.204 19.000 -0.112 0.000 1.003 57 A HN 0.539 nan 8.150 nan 0.000 0.497 58 Q N 0.563 120.245 119.800 -0.198 0.000 2.280 58 Q HA 0.140 4.480 4.340 -0.000 0.000 0.228 58 Q C -0.171 175.705 176.000 -0.205 0.000 0.857 58 Q CA -0.181 55.508 55.803 -0.190 0.000 0.939 58 Q CB 0.388 29.002 28.738 -0.208 0.000 1.114 58 Q HN 0.616 nan 8.270 nan 0.000 0.514 59 L N 2.315 123.377 121.223 -0.269 0.000 2.536 59 L HA 0.220 4.560 4.340 -0.000 0.000 0.242 59 L C 0.314 177.019 176.870 -0.275 0.000 1.280 59 L CA 0.358 55.006 54.840 -0.319 0.000 1.221 59 L CB -0.167 41.568 42.059 -0.541 0.000 1.449 59 L HN 0.202 nan 8.230 nan 0.000 0.405 60 I N -1.750 118.684 120.570 -0.225 0.000 4.338 60 I HA 0.347 4.517 4.170 -0.000 0.000 0.329 60 I C -0.126 175.813 176.117 -0.298 0.000 1.378 60 I CA -0.062 61.091 61.300 -0.244 0.000 1.170 60 I CB 0.408 38.298 38.000 -0.182 0.000 1.206 60 I HN 0.332 nan 8.210 nan 0.000 0.432 61 T N -3.198 111.200 114.554 -0.260 0.000 2.893 61 T HA 0.471 4.821 4.350 -0.000 0.000 0.291 61 T C 0.247 174.804 174.700 -0.237 0.000 1.028 61 T CA -0.484 61.447 62.100 -0.282 0.000 0.995 61 T CB 1.612 70.413 68.868 -0.112 0.000 1.051 61 T HN 0.141 nan 8.240 nan 0.000 0.470 62 Y N 0.784 121.110 120.300 0.044 0.000 2.242 62 Y HA 0.071 4.621 4.550 -0.000 0.000 0.291 62 Y C -0.721 175.248 175.900 0.114 0.000 1.137 62 Y CA 0.794 58.944 58.100 0.084 0.000 1.181 62 Y CB -1.670 36.846 38.460 0.093 0.000 0.989 62 Y HN 0.518 nan 8.280 nan 0.000 0.527 63 P HA -0.182 nan 4.420 nan 0.000 0.215 63 P C 1.173 178.604 177.300 0.217 0.000 1.157 63 P CA 1.974 65.188 63.100 0.189 0.000 0.863 63 P CB -0.088 31.687 31.700 0.125 0.000 0.787 64 R N -0.259 120.350 120.500 0.182 0.000 2.148 64 R HA 0.091 4.431 4.340 -0.000 0.000 0.223 64 R C 1.994 178.501 176.300 0.344 0.000 1.088 64 R CA 1.412 57.674 56.100 0.270 0.000 0.985 64 R CB -1.272 29.139 30.300 0.184 0.000 0.880 64 R HN -0.004 nan 8.270 nan 0.000 0.451 65 A N 1.915 124.882 122.820 0.246 0.000 1.933 65 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 65 A C 2.139 179.988 177.584 0.442 0.000 1.175 65 A CA 1.092 53.313 52.037 0.307 0.000 0.628 65 A CB -0.385 18.715 19.000 0.167 0.000 0.814 65 A HN 0.350 nan 8.150 nan 0.000 0.444 66 L N -0.627 120.810 121.223 0.358 0.000 2.056 66 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 66 L C 2.258 179.317 176.870 0.315 0.000 1.078 66 L CA 2.098 57.122 54.840 0.306 0.000 0.749 66 L CB -0.734 41.476 42.059 0.252 0.000 0.901 66 L HN 0.709 nan 8.230 nan 0.000 0.433 67 W N -0.678 120.726 121.300 0.173 0.000 2.335 67 W HA -0.307 4.353 4.660 -0.000 0.000 0.311 67 W C 2.212 178.837 176.519 0.177 0.000 1.213 67 W CA 1.447 58.880 57.345 0.147 0.000 1.274 67 W CB -0.919 28.620 29.460 0.132 0.000 1.148 67 W HN 0.478 nan 8.180 nan 0.000 0.498 68 W N 2.167 123.394 121.300 -0.121 0.000 2.338 68 W HA -0.168 4.492 4.660 -0.000 0.000 0.304 68 W C 2.430 178.837 176.519 -0.188 0.000 1.212 68 W CA 3.388 60.579 57.345 -0.256 0.000 1.264 68 W CB -0.838 28.594 29.460 -0.047 0.000 1.142 68 W HN -0.051 nan 8.180 nan 0.000 0.512 69 A N -0.222 122.439 122.820 -0.265 0.000 1.933 69 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 69 A C 2.021 179.332 177.584 -0.454 0.000 1.175 69 A CA 1.874 53.563 52.037 -0.579 0.000 0.628 69 A CB -1.470 17.480 19.000 -0.083 0.000 0.814 69 A HN 0.430 nan 8.150 nan 0.000 0.444 70 C N 0.134 119.268 119.300 -0.276 0.000 2.436 70 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 70 C C 2.650 177.414 174.990 -0.377 0.000 1.241 70 C CA 1.191 60.073 59.018 -0.228 0.000 1.721 70 C CB -1.327 26.372 27.740 -0.069 0.000 2.043 70 C HN 0.864 nan 8.230 nan 0.000 0.472 71 E N 0.255 120.086 120.200 -0.615 0.000 2.409 71 E HA -0.135 4.215 4.350 -0.000 0.000 0.198 71 E C 1.460 177.759 176.600 -0.502 0.000 1.024 71 E CA 1.524 57.566 56.400 -0.596 0.000 0.861 71 E CB -0.406 28.828 29.700 -0.776 0.000 0.788 71 E HN 0.542 nan 8.360 nan 0.000 0.521 72 T N 0.635 114.831 114.554 -0.597 0.000 2.901 72 T HA 0.103 4.453 4.350 -0.000 0.000 0.252 72 T C 2.009 176.488 174.700 -0.368 0.000 1.035 72 T CA 0.898 62.672 62.100 -0.544 0.000 1.142 72 T CB -0.116 68.216 68.868 -0.894 0.000 0.869 72 T HN 0.371 nan 8.240 nan 0.000 0.442 73 A N 1.871 124.481 122.820 -0.350 0.000 2.019 73 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 73 A C 2.419 179.896 177.584 -0.178 0.000 1.164 73 A CA 1.972 53.878 52.037 -0.218 0.000 0.644 73 A CB -0.996 17.902 19.000 -0.170 0.000 0.805 73 A HN 0.604 nan 8.150 nan 0.000 0.449 74 T N -3.473 110.954 114.554 -0.211 0.000 3.100 74 T HA 0.136 4.486 4.350 -0.000 0.000 0.253 74 T C 1.027 175.599 174.700 -0.212 0.000 1.118 74 T CA 1.437 63.418 62.100 -0.199 0.000 1.058 74 T CB -0.772 67.978 68.868 -0.196 0.000 0.953 74 T HN 1.479 nan 8.240 nan 0.000 0.515 75 T N -1.274 113.151 114.554 -0.215 0.000 5.334 75 T HA -0.222 4.128 4.350 -0.000 0.000 0.288 75 T C 0.331 174.899 174.700 -0.220 0.000 1.733 75 T CA 0.469 62.455 62.100 -0.191 0.000 2.925 75 T CB -2.876 65.908 68.868 -0.140 0.000 1.649 75 T HN 0.424 nan 8.240 nan 0.000 1.007 79 G N 1.081 110.079 108.800 0.330 0.000 2.176 79 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.232 79 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.232 79 G C 0.573 175.708 174.900 0.391 0.000 0.986 79 G CA 0.636 45.952 45.100 0.359 0.000 0.643 79 G HN 0.441 nan 8.290 nan 0.000 0.522 80 D N 0.090 120.689 120.400 0.332 0.000 2.219 80 D HA 0.082 4.722 4.640 -0.000 0.000 0.205 80 D C 1.129 177.510 176.300 0.136 0.000 0.970 80 D CA 1.081 55.219 54.000 0.231 0.000 0.851 80 D CB 0.161 41.114 40.800 0.256 0.000 0.943 80 D HN 0.548 nan 8.370 nan 0.000 0.488 81 L N -0.566 120.770 121.223 0.188 0.000 2.445 81 L HA 0.508 4.848 4.340 -0.000 0.000 0.262 81 L C -1.467 175.468 176.870 0.109 0.000 0.974 81 L CA -1.351 53.485 54.840 -0.006 0.000 0.822 81 L CB 2.180 44.315 42.059 0.128 0.000 1.339 81 L HN 0.036 nan 8.230 nan 0.000 0.409 82 Y N 1.132 121.410 120.300 -0.036 0.000 2.677 82 Y HA 0.686 5.236 4.550 -0.000 0.000 0.334 82 Y C -3.049 172.739 175.900 -0.187 0.000 1.196 82 Y CA -2.430 55.658 58.100 -0.021 0.000 1.059 82 Y CB 0.495 39.025 38.460 0.116 0.000 1.315 82 Y HN 0.253 nan 8.280 nan 0.000 0.455 83 P HA 0.250 nan 4.420 nan 0.000 0.278 83 P C 0.284 177.643 177.300 0.098 0.000 1.238 83 P CA -0.355 62.713 63.100 -0.054 0.000 0.794 83 P CB 2.447 34.106 31.700 -0.068 0.000 0.955 84 V N -1.049 118.884 119.914 0.032 0.000 3.604 84 V HA 0.155 4.275 4.120 -0.000 0.000 0.277 84 V C 0.855 176.960 176.094 0.018 0.000 1.399 84 V CA 0.609 62.945 62.300 0.059 0.000 1.034 84 V CB -0.575 31.278 31.823 0.051 0.000 0.824 84 V HN 0.640 nan 8.190 nan 0.000 0.439 85 T N -2.041 112.515 114.554 0.003 0.000 2.927 85 T HA 0.526 4.876 4.350 -0.000 0.000 0.281 85 T C 0.875 175.563 174.700 -0.020 0.000 0.998 85 T CA 0.145 62.246 62.100 0.001 0.000 1.019 85 T CB 2.249 71.136 68.868 0.032 0.000 1.061 85 T HN 0.148 nan 8.240 nan 0.000 0.518 86 L N 0.148 121.319 121.223 -0.086 0.000 1.989 86 L HA 0.110 4.450 4.340 -0.000 0.000 0.211 86 L C 2.180 178.917 176.870 -0.222 0.000 1.071 86 L CA 1.620 56.329 54.840 -0.217 0.000 0.749 86 L CB -1.057 40.764 42.059 -0.396 0.000 0.890 86 L HN 0.855 nan 8.230 nan 0.000 0.431 87 W N -0.386 120.918 121.300 0.008 0.000 2.436 87 W HA 0.048 4.708 4.660 -0.000 0.000 0.284 87 W C 2.440 178.970 176.519 0.018 0.000 1.225 87 W CA 0.808 58.161 57.345 0.015 0.000 1.271 87 W CB -0.752 28.712 29.460 0.007 0.000 1.114 87 W HN 0.307 nan 8.180 nan 0.000 0.559 88 G N 0.615 109.524 108.800 0.182 0.000 2.418 88 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 88 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 88 G C 1.501 176.470 174.900 0.114 0.000 1.158 88 G CA 0.831 45.980 45.100 0.083 0.000 0.771 88 G HN 0.181 nan 8.290 nan 0.000 0.545 89 R N -0.296 120.257 120.500 0.088 0.000 2.092 89 R HA 0.116 4.456 4.340 -0.000 0.000 0.231 89 R C 2.627 178.995 176.300 0.114 0.000 1.119 89 R CA 0.743 56.903 56.100 0.100 0.000 0.970 89 R CB -0.419 29.904 30.300 0.038 0.000 0.864 89 R HN 0.317 nan 8.270 nan 0.000 0.440 90 L N 0.110 121.390 121.223 0.094 0.000 2.046 90 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 90 L C 2.358 179.339 176.870 0.184 0.000 1.077 90 L CA 1.030 55.941 54.840 0.117 0.000 0.747 90 L CB -0.446 41.691 42.059 0.130 0.000 0.896 90 L HN 0.043 nan 8.230 nan 0.000 0.432 91 V N 0.136 120.193 119.914 0.239 0.000 2.332 91 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 91 V C 2.774 179.046 176.094 0.297 0.000 1.055 91 V CA 1.875 64.332 62.300 0.263 0.000 1.038 91 V CB -0.940 31.051 31.823 0.280 0.000 0.651 91 V HN 0.504 nan 8.190 nan 0.000 0.450 92 A N -0.326 122.720 122.820 0.377 0.000 1.908 92 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 92 A C 2.395 180.070 177.584 0.151 0.000 1.181 92 A CA 2.227 54.501 52.037 0.396 0.000 0.627 92 A CB -0.740 18.557 19.000 0.495 0.000 0.818 92 A HN 0.347 nan 8.150 nan 0.000 0.445 93 V N -0.436 119.554 119.914 0.126 0.000 2.407 93 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 93 V C 2.568 178.695 176.094 0.055 0.000 1.055 93 V CA 1.871 64.210 62.300 0.066 0.000 1.049 93 V CB -0.601 31.256 31.823 0.056 0.000 0.662 93 V HN 0.385 nan 8.190 nan 0.000 0.455 94 V N -0.391 119.572 119.914 0.082 0.000 2.343 94 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 94 V C 2.414 178.530 176.094 0.037 0.000 1.051 94 V CA 1.860 64.201 62.300 0.067 0.000 1.036 94 V CB -0.388 31.492 31.823 0.095 0.000 0.654 94 V HN 0.405 nan 8.190 nan 0.000 0.451 95 V N -0.408 119.523 119.914 0.029 0.000 2.287 95 V HA -0.368 3.752 4.120 -0.000 0.000 0.248 95 V C 2.385 178.433 176.094 -0.077 0.000 1.053 95 V CA 2.584 64.856 62.300 -0.047 0.000 1.027 95 V CB -0.607 31.126 31.823 -0.150 0.000 0.646 95 V HN 0.455 nan 8.190 nan 0.000 0.447 96 M N -0.568 118.986 119.600 -0.077 0.000 2.082 96 M HA -0.207 4.273 4.480 -0.000 0.000 0.258 96 M C 2.202 178.482 176.300 -0.034 0.000 1.071 96 M CA 1.975 57.231 55.300 -0.073 0.000 1.103 96 M CB -0.723 31.847 32.600 -0.050 0.000 1.307 96 M HN 0.222 nan 8.290 nan 0.000 0.409 97 V N 0.315 120.224 119.914 -0.009 0.000 2.407 97 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 97 V C 2.600 178.700 176.094 0.009 0.000 1.055 97 V CA 1.910 64.214 62.300 0.005 0.000 1.049 97 V CB -1.277 30.555 31.823 0.014 0.000 0.662 97 V HN 0.548 nan 8.190 nan 0.000 0.455 98 A N 0.497 123.320 122.820 0.005 0.000 1.898 98 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 98 A C 2.426 180.016 177.584 0.010 0.000 1.181 98 A CA 1.889 53.931 52.037 0.009 0.000 0.620 98 A CB -1.183 17.822 19.000 0.008 0.000 0.819 98 A HN 0.506 nan 8.150 nan 0.000 0.442 99 G N 0.097 108.891 108.800 -0.011 0.000 2.433 99 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 99 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 99 G C 1.545 176.471 174.900 0.043 0.000 1.186 99 G CA 1.132 46.228 45.100 -0.007 0.000 0.779 99 G HN 0.458 nan 8.290 nan 0.000 0.543 100 I N 0.822 121.414 120.570 0.037 0.000 2.163 100 I HA -0.194 3.976 4.170 -0.000 0.000 0.243 100 I C 3.021 179.204 176.117 0.110 0.000 1.085 100 I CA 1.581 62.935 61.300 0.090 0.000 1.347 100 I CB -0.620 37.410 38.000 0.051 0.000 1.044 100 I HN 0.111 nan 8.210 nan 0.000 0.408 101 T N 0.203 114.791 114.554 0.056 0.000 2.720 101 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 101 T C 2.094 176.817 174.700 0.038 0.000 1.037 101 T CA 1.887 64.007 62.100 0.034 0.000 1.144 101 T CB -0.240 68.640 68.868 0.020 0.000 0.864 101 T HN 0.316 nan 8.240 nan 0.000 0.444 102 S N 1.042 116.779 115.700 0.063 0.000 2.383 102 S HA -0.067 4.403 4.470 -0.000 0.000 0.229 102 S C 1.640 176.307 174.600 0.112 0.000 1.030 102 S CA 0.982 59.225 58.200 0.072 0.000 1.002 102 S CB -0.467 62.778 63.200 0.074 0.000 0.829 102 S HN 0.561 nan 8.310 nan 0.000 0.467 103 F N 2.537 122.484 119.950 -0.005 0.000 2.259 103 F HA 0.153 4.680 4.527 -0.000 0.000 0.298 103 F C 2.171 177.971 175.800 0.000 0.000 1.088 103 F CA 0.932 58.932 58.000 0.001 0.000 1.358 103 F CB -0.928 38.069 39.000 -0.006 0.000 1.040 103 F HN 0.181 nan 8.300 nan 0.000 0.505 104 G N 0.913 109.577 108.800 -0.227 0.000 2.422 104 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 104 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 104 G C 1.785 176.528 174.900 -0.261 0.000 1.146 104 G CA 1.022 45.931 45.100 -0.318 0.000 0.769 104 G HN 0.438 nan 8.290 nan 0.000 0.547 105 L N 0.137 121.273 121.223 -0.146 0.000 2.056 105 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 105 L C 2.981 179.780 176.870 -0.119 0.000 1.078 105 L CA 0.368 55.144 54.840 -0.108 0.000 0.749 105 L CB -0.324 41.709 42.059 -0.044 0.000 0.901 105 L HN 0.088 nan 8.230 nan 0.000 0.433 106 V N -0.706 119.150 119.914 -0.097 0.000 2.358 106 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 106 V C 2.530 178.544 176.094 -0.134 0.000 1.047 106 V CA 2.292 64.570 62.300 -0.036 0.000 1.035 106 V CB -0.714 31.152 31.823 0.072 0.000 0.658 106 V HN 0.473 nan 8.190 nan 0.000 0.452 107 T N 0.536 114.895 114.554 -0.324 0.000 2.746 107 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 107 T C 2.042 176.601 174.700 -0.235 0.000 1.039 107 T CA 1.670 63.576 62.100 -0.324 0.000 1.142 107 T CB -0.431 68.091 68.868 -0.577 0.000 0.866 107 T HN 0.569 nan 8.240 nan 0.000 0.444 108 A N 1.196 123.872 122.820 -0.240 0.000 1.969 108 A HA 0.223 4.543 4.320 -0.000 0.000 0.218 108 A C 2.585 180.003 177.584 -0.277 0.000 1.169 108 A CA 1.674 53.583 52.037 -0.214 0.000 0.635 108 A CB -0.897 17.995 19.000 -0.180 0.000 0.810 108 A HN 0.506 nan 8.150 nan 0.000 0.445 109 A N -0.212 122.426 122.820 -0.303 0.000 1.897 109 A HA 0.049 4.369 4.320 -0.000 0.000 0.215 109 A C 2.118 179.347 177.584 -0.591 0.000 1.181 109 A CA 1.312 53.038 52.037 -0.520 0.000 0.620 109 A CB -0.515 18.175 19.000 -0.515 0.000 0.821 109 A HN 0.457 nan 8.150 nan 0.000 0.443 110 L N -0.753 120.277 121.223 -0.322 0.000 2.093 110 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 110 L C 3.065 179.641 176.870 -0.491 0.000 1.085 110 L CA 0.982 55.625 54.840 -0.329 0.000 0.755 110 L CB -0.549 41.369 42.059 -0.236 0.000 0.904 110 L HN 0.421 nan 8.230 nan 0.000 0.435 111 A N -0.318 122.339 122.820 -0.272 0.000 1.902 111 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 111 A C 2.376 179.868 177.584 -0.154 0.000 1.181 111 A CA 2.280 54.244 52.037 -0.122 0.000 0.623 111 A CB -0.876 18.072 19.000 -0.086 0.000 0.818 111 A HN 0.371 nan 8.150 nan 0.000 0.443 112 T N -1.572 112.795 114.554 -0.312 0.000 2.746 112 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 112 T C 1.486 176.042 174.700 -0.240 0.000 1.039 112 T CA 1.484 63.337 62.100 -0.413 0.000 1.142 112 T CB -0.325 68.018 68.868 -0.875 0.000 0.866 112 T HN 0.734 nan 8.240 nan 0.000 0.444 113 W N 1.749 122.804 121.300 -0.408 0.000 2.332 113 W HA -0.098 4.562 4.660 -0.000 0.000 0.321 113 W C 1.586 178.157 176.519 0.086 0.000 1.219 113 W CA 0.679 57.981 57.345 -0.071 0.000 1.277 113 W CB -0.970 28.544 29.460 0.091 0.000 1.161 113 W HN 0.162 nan 8.180 nan 0.000 0.476 114 F N 0.333 120.237 119.950 -0.078 0.000 2.126 114 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 114 F C 2.489 178.184 175.800 -0.175 0.000 1.096 114 F CA 1.492 59.337 58.000 -0.258 0.000 1.255 114 F CB -1.687 37.224 39.000 -0.148 0.000 0.997 114 F HN -0.271 nan 8.300 nan 0.000 0.479 115 V N 0.146 120.117 119.914 0.095 0.000 2.332 115 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 115 V C 2.658 178.752 176.094 0.000 0.000 1.055 115 V CA 2.092 64.404 62.300 0.020 0.000 1.038 115 V CB -1.493 30.319 31.823 -0.018 0.000 0.651 115 V HN 0.466 nan 8.190 nan 0.000 0.450 116 G N -0.355 108.450 108.800 0.009 0.000 2.404 116 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 116 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 116 G C 1.650 176.558 174.900 0.012 0.000 1.174 116 G CA 0.245 45.362 45.100 0.028 0.000 0.780 116 G HN 0.342 nan 8.290 nan 0.000 0.537 117 R N 0.398 120.879 120.500 -0.031 0.000 2.148 117 R HA -0.006 4.334 4.340 -0.000 0.000 0.227 117 R C 2.238 178.498 176.300 -0.066 0.000 1.103 117 R CA 1.193 57.253 56.100 -0.067 0.000 0.983 117 R CB -0.350 29.828 30.300 -0.204 0.000 0.874 117 R HN 0.427 nan 8.270 nan 0.000 0.451 118 E N 1.283 121.445 120.200 -0.064 0.000 2.076 118 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 118 E C 1.869 178.448 176.600 -0.035 0.000 0.979 118 E CA 1.060 57.423 56.400 -0.061 0.000 0.807 118 E CB 0.026 29.687 29.700 -0.066 0.000 0.761 118 E HN 0.257 nan 8.360 nan 0.000 0.454 119 Q N -0.224 119.564 119.800 -0.020 0.000 2.062 119 Q HA -0.312 4.028 4.340 -0.000 0.000 0.209 119 Q C 2.358 178.353 176.000 -0.010 0.000 0.996 119 Q CA 2.640 58.436 55.803 -0.011 0.000 0.859 119 Q CB -0.476 28.262 28.738 -0.001 0.000 0.920 119 Q HN 0.553 nan 8.270 nan 0.000 0.415 120 E N 1.755 121.952 120.200 -0.005 0.000 2.058 120 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 120 E C 1.350 177.945 176.600 -0.009 0.000 0.997 120 E CA 1.270 57.670 56.400 -0.000 0.000 0.801 120 E CB -0.581 29.126 29.700 0.012 0.000 0.746 120 E HN 0.397 nan 8.360 nan 0.000 0.450 121 R N 0.000 120.487 120.500 -0.022 0.000 2.786 121 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 121 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 121 R CB 0.000 30.272 30.300 -0.047 0.000 0.687 121 R HN 0.000 nan 8.270 nan 0.000 0.535