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 1uck_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESTLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGEATQEDY YTGDHYATFS LIDQTc 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.352 176.300 0.086 0.000 2.045 1 D CA 0.000 54.032 54.000 0.054 0.000 0.868 1 D CB 0.000 40.832 40.800 0.053 0.000 0.688 2 V N 1.023 120.994 119.914 0.094 0.000 2.481 2 V HA 0.372 4.492 4.120 0.001 0.000 0.286 2 V C 0.585 176.765 176.094 0.143 0.000 1.042 2 V CA -0.464 61.926 62.300 0.150 0.000 0.928 2 V CB 1.700 33.640 31.823 0.195 0.000 0.986 2 V HN 0.578 nan 8.190 nan 0.000 0.462 3 S N 4.462 120.258 115.700 0.160 0.000 4.120 3 S HA 0.472 4.943 4.470 0.001 0.000 0.196 3 S C 0.897 175.568 174.600 0.117 0.000 1.447 3 S CA 0.320 58.590 58.200 0.118 0.000 0.939 3 S CB -0.447 62.813 63.200 0.099 0.000 1.496 3 S HN 1.433 nan 8.310 nan 0.000 0.460 4 G N 2.344 111.210 108.800 0.111 0.000 2.641 4 G HA2 -0.252 3.708 3.960 0.001 0.000 0.254 4 G HA3 -0.252 3.708 3.960 0.001 0.000 0.254 4 G C 0.007 174.970 174.900 0.105 0.000 1.315 4 G CA -0.135 45.022 45.100 0.094 0.000 0.907 4 G HN 0.935 nan 8.290 nan 0.000 0.572 5 T N -3.342 111.256 114.554 0.073 0.000 2.942 5 T HA 0.785 5.135 4.350 0.001 0.000 0.289 5 T C -0.446 174.281 174.700 0.046 0.000 1.044 5 T CA -0.051 62.084 62.100 0.058 0.000 1.023 5 T CB 2.146 71.034 68.868 0.034 0.000 1.123 5 T HN 2.178 nan 8.240 nan 0.000 0.512 6 V N 0.120 120.052 119.914 0.031 0.000 2.851 6 V HA 0.464 4.584 4.120 0.001 0.000 0.307 6 V C -0.606 175.477 176.094 -0.017 0.000 1.129 6 V CA -0.962 61.344 62.300 0.010 0.000 0.932 6 V CB 1.384 33.216 31.823 0.016 0.000 1.024 6 V HN 1.368 nan 8.190 nan 0.000 0.426 7 c N 5.676 124.261 118.600 -0.027 0.000 2.644 7 c HA 0.195 4.765 4.570 0.001 0.000 0.417 7 c C 1.756 175.809 174.090 -0.061 0.000 1.304 7 c CA 0.063 56.370 56.329 -0.037 0.000 2.035 7 c CB 0.585 43.077 42.510 -0.031 0.000 2.673 7 c HN 0.991 nan 8.230 nan 0.000 0.602 8 L N 4.029 125.215 121.223 -0.061 0.000 2.079 8 L HA -0.125 4.215 4.340 0.001 0.000 0.210 8 L C 2.584 179.403 176.870 -0.086 0.000 1.081 8 L CA 2.643 57.435 54.840 -0.080 0.000 0.752 8 L CB -0.762 41.262 42.059 -0.059 0.000 0.896 8 L HN 0.866 nan 8.230 nan 0.000 0.433 9 S N -1.030 114.633 115.700 -0.062 0.000 2.500 9 S HA -0.012 4.459 4.470 0.001 0.000 0.239 9 S C 1.793 176.356 174.600 -0.063 0.000 0.989 9 S CA 0.619 58.786 58.200 -0.055 0.000 0.951 9 S CB -0.696 62.480 63.200 -0.039 0.000 0.759 9 S HN 0.501 nan 8.310 nan 0.000 0.523 10 A N 0.440 123.216 122.820 -0.074 0.000 2.275 10 A HA 0.551 4.872 4.320 0.001 0.000 0.212 10 A C 0.736 178.250 177.584 -0.116 0.000 1.201 10 A CA -0.300 51.692 52.037 -0.074 0.000 0.843 10 A CB -0.132 18.835 19.000 -0.055 0.000 0.873 10 A HN 0.517 nan 8.150 nan 0.000 0.492 11 L N -0.135 120.983 121.223 -0.174 0.000 2.387 11 L HA 0.384 4.724 4.340 0.001 0.000 0.266 11 L C -2.322 174.426 176.870 -0.202 0.000 1.059 11 L CA -2.443 52.219 54.840 -0.296 0.000 0.801 11 L CB 0.589 42.349 42.059 -0.498 0.000 1.223 11 L HN -0.051 nan 8.230 nan 0.000 0.456 12 P HA 0.012 nan 4.420 nan 0.000 0.267 12 P C -1.970 175.288 177.300 -0.069 0.000 1.200 12 P CA -0.847 62.203 63.100 -0.084 0.000 0.772 12 P CB 0.039 31.722 31.700 -0.027 0.000 0.855 13 P HA -0.197 nan 4.420 nan 0.000 0.218 13 P C 0.835 178.131 177.300 -0.007 0.000 1.146 13 P CA 1.538 64.624 63.100 -0.024 0.000 0.813 13 P CB 0.198 31.891 31.700 -0.012 0.000 0.778 14 E N 0.382 120.589 120.200 0.012 0.000 2.204 14 E HA -0.099 4.252 4.350 0.001 0.000 0.195 14 E C 2.275 178.905 176.600 0.050 0.000 0.990 14 E CA 1.389 57.815 56.400 0.043 0.000 0.821 14 E CB -1.053 28.688 29.700 0.069 0.000 0.750 14 E HN 0.263 nan 8.360 nan 0.000 0.477 15 A N 0.077 122.907 122.820 0.017 0.000 1.933 15 A HA -0.174 4.147 4.320 0.001 0.000 0.218 15 A C 2.303 179.891 177.584 0.006 0.000 1.175 15 A CA 1.854 53.901 52.037 0.015 0.000 0.628 15 A CB -0.779 18.145 19.000 -0.127 0.000 0.814 15 A HN 0.243 nan 8.150 nan 0.000 0.444 16 T N 0.195 114.739 114.554 -0.016 0.000 2.821 16 T HA -0.100 4.250 4.350 0.001 0.000 0.267 16 T C 1.452 176.154 174.700 0.004 0.000 1.046 16 T CA 1.415 63.506 62.100 -0.015 0.000 1.139 16 T CB -0.352 68.502 68.868 -0.024 0.000 0.871 16 T HN 0.464 nan 8.240 nan 0.000 0.454 17 D N 1.054 121.465 120.400 0.020 0.000 2.097 17 D HA -0.066 4.575 4.640 0.001 0.000 0.195 17 D C 2.329 178.663 176.300 0.056 0.000 0.989 17 D CA 1.245 55.264 54.000 0.032 0.000 0.827 17 D CB -0.619 40.208 40.800 0.045 0.000 0.966 17 D HN 0.309 nan 8.370 nan 0.000 0.456 18 T N 1.410 116.014 114.554 0.084 0.000 2.708 18 T HA -0.088 4.263 4.350 0.001 0.000 0.266 18 T C 2.243 176.980 174.700 0.062 0.000 1.037 18 T CA 0.589 62.763 62.100 0.123 0.000 1.146 18 T CB -0.331 68.621 68.868 0.140 0.000 0.865 18 T HN 0.118 nan 8.240 nan 0.000 0.435 19 L N 1.100 122.333 121.223 0.017 0.000 2.083 19 L HA -0.115 4.225 4.340 0.001 0.000 0.209 19 L C 2.556 179.411 176.870 -0.025 0.000 1.083 19 L CA 0.915 55.739 54.840 -0.026 0.000 0.752 19 L CB -0.563 41.480 42.059 -0.026 0.000 0.899 19 L HN 0.228 nan 8.230 nan 0.000 0.433 20 N N 0.041 118.734 118.700 -0.011 0.000 2.188 20 N HA -0.112 4.628 4.740 0.001 0.000 0.184 20 N C 1.936 177.425 175.510 -0.035 0.000 1.018 20 N CA 1.118 54.154 53.050 -0.023 0.000 0.858 20 N CB -0.168 38.306 38.487 -0.021 0.000 0.989 20 N HN 0.315 nan 8.380 nan 0.000 0.426 21 L N 0.593 121.810 121.223 -0.011 0.000 2.093 21 L HA -0.031 4.309 4.340 0.001 0.000 0.208 21 L C 2.098 178.944 176.870 -0.040 0.000 1.085 21 L CA 0.704 55.497 54.840 -0.078 0.000 0.755 21 L CB -0.293 41.761 42.059 -0.008 0.000 0.904 21 L HN 0.092 nan 8.230 nan 0.000 0.435 22 I N -0.017 120.602 120.570 0.082 0.000 2.226 22 I HA -0.260 3.911 4.170 0.001 0.000 0.245 22 I C 2.770 178.875 176.117 -0.020 0.000 1.100 22 I CA 1.108 62.422 61.300 0.023 0.000 1.374 22 I CB -0.446 37.393 38.000 -0.269 0.000 1.057 22 I HN 0.184 nan 8.210 nan 0.000 0.413 23 A N 0.543 123.336 122.820 -0.044 0.000 1.972 23 A HA -0.184 4.137 4.320 0.001 0.000 0.219 23 A C 2.311 179.868 177.584 -0.046 0.000 1.169 23 A CA 2.009 54.019 52.037 -0.045 0.000 0.635 23 A CB -0.576 18.398 19.000 -0.044 0.000 0.810 23 A HN 0.529 nan 8.150 nan 0.000 0.446 24 S N -1.735 113.925 115.700 -0.067 0.000 2.577 24 S HA 0.134 4.605 4.470 0.001 0.000 0.219 24 S C 0.372 174.913 174.600 -0.098 0.000 0.962 24 S CA 0.587 58.736 58.200 -0.084 0.000 0.921 24 S CB -0.073 63.063 63.200 -0.108 0.000 0.789 24 S HN 0.494 nan 8.310 nan 0.000 0.497 25 D N 1.441 121.804 120.400 -0.061 0.000 2.699 25 D HA -0.122 4.519 4.640 0.001 0.000 0.239 25 D C 0.683 176.876 176.300 -0.179 0.000 1.136 25 D CA 1.447 55.451 54.000 0.007 0.000 0.668 25 D CB -1.488 39.326 40.800 0.024 0.000 1.060 25 D HN 1.119 nan 8.370 nan 0.000 0.429 26 G N -0.209 108.190 108.800 -0.669 0.000 2.681 26 G HA2 -0.227 3.733 3.960 0.001 0.000 0.220 26 G HA3 -0.227 3.733 3.960 0.001 0.000 0.220 26 G C -2.446 172.153 174.900 -0.501 0.000 1.353 26 G CA -0.223 44.190 45.100 -1.145 0.000 0.872 26 G HN 0.309 nan 8.290 nan 0.000 0.557 27 P HA 0.554 nan 4.420 nan 0.000 0.272 27 P C -0.717 176.293 177.300 -0.484 0.000 1.230 27 P CA 0.050 62.945 63.100 -0.342 0.000 0.788 27 P CB 0.392 32.014 31.700 -0.130 0.000 0.949 28 F N 0.873 120.864 119.950 0.067 0.000 2.507 28 F HA 0.351 4.878 4.527 0.001 0.000 0.327 28 F C -0.419 175.409 175.800 0.047 0.000 1.068 28 F CA -1.869 56.186 58.000 0.092 0.000 0.965 28 F CB 0.373 39.471 39.000 0.164 0.000 1.192 28 F HN 0.261 nan 8.300 nan 0.000 0.476 29 P HA -0.098 nan 4.420 nan 0.000 0.218 29 P C -0.485 176.726 177.300 -0.147 0.000 1.152 29 P CA 1.412 64.499 63.100 -0.022 0.000 0.826 29 P CB 0.277 31.931 31.700 -0.077 0.000 0.790 30 Y N 0.185 120.574 120.300 0.149 0.000 2.446 30 Y HA 0.189 4.739 4.550 0.001 0.000 0.338 30 Y C 2.148 178.102 175.900 0.090 0.000 1.055 30 Y CA -0.351 57.807 58.100 0.097 0.000 1.101 30 Y CB 1.566 40.068 38.460 0.070 0.000 1.221 30 Y HN -0.151 nan 8.280 nan 0.000 0.460 31 S N 0.049 115.892 115.700 0.238 0.000 2.402 31 S HA -0.195 4.275 4.470 0.001 0.000 0.229 31 S C 1.272 175.931 174.600 0.099 0.000 1.021 31 S CA 1.197 59.485 58.200 0.147 0.000 0.974 31 S CB -0.181 63.089 63.200 0.116 0.000 0.800 31 S HN 0.756 nan 8.310 nan 0.000 0.484 32 Q N 1.743 121.601 119.800 0.097 0.000 2.364 32 Q HA 0.156 4.496 4.340 0.001 0.000 0.207 32 Q C -0.339 175.610 176.000 -0.084 0.000 0.970 32 Q CA 0.623 56.435 55.803 0.014 0.000 0.888 32 Q CB -0.454 28.286 28.738 0.005 0.000 0.951 32 Q HN 0.560 nan 8.270 nan 0.000 0.469 33 D N -0.088 120.263 120.400 -0.082 0.000 2.382 33 D HA 0.278 4.918 4.640 0.001 0.000 0.259 33 D C 1.057 177.001 176.300 -0.593 0.000 1.224 33 D CA 1.137 54.920 54.000 -0.363 0.000 0.894 33 D CB 0.670 41.331 40.800 -0.232 0.000 1.127 33 D HN 0.331 nan 8.370 nan 0.000 0.487 34 G N 1.049 109.224 108.800 -1.041 0.000 2.218 34 G HA2 -0.249 3.712 3.960 0.001 0.000 0.216 34 G HA3 -0.249 3.712 3.960 0.001 0.000 0.216 34 G C 0.472 175.230 174.900 -0.237 0.000 0.994 34 G CA 0.061 44.721 45.100 -0.735 0.000 0.637 34 G HN 0.697 nan 8.290 nan 0.000 0.505 35 V N -0.199 119.603 119.914 -0.188 0.000 3.051 35 V HA 0.706 4.826 4.120 0.001 0.000 0.306 35 V C 1.366 177.449 176.094 -0.017 0.000 1.083 35 V CA -0.649 61.632 62.300 -0.032 0.000 1.104 35 V CB 1.435 33.239 31.823 -0.031 0.000 1.027 35 V HN 0.646 nan 8.190 nan 0.000 0.483 36 V N 3.619 123.489 119.914 -0.073 0.000 2.673 36 V HA 0.105 4.225 4.120 0.001 0.000 0.303 36 V C 0.076 176.107 176.094 -0.105 0.000 1.046 36 V CA 0.279 62.395 62.300 -0.307 0.000 1.126 36 V CB 0.428 31.971 31.823 -0.467 0.000 0.934 36 V HN 0.797 nan 8.190 nan 0.000 0.487 37 F N 4.088 123.901 119.950 -0.228 0.000 2.385 37 F HA 0.345 4.872 4.527 0.000 0.000 0.360 37 F C 1.156 176.906 175.800 -0.083 0.000 1.122 37 F CA -0.338 57.584 58.000 -0.130 0.000 1.090 37 F CB 1.335 40.282 39.000 -0.087 0.000 1.150 37 F HN 0.596 nan 8.300 nan 0.000 0.472 38 Q N 2.853 122.295 119.800 -0.597 0.000 2.378 38 Q HA -0.127 4.214 4.340 0.001 0.000 0.205 38 Q C 0.574 176.255 176.000 -0.532 0.000 0.954 38 Q CA 0.747 56.313 55.803 -0.395 0.000 0.901 38 Q CB -0.165 28.424 28.738 -0.247 0.000 0.981 38 Q HN 0.798 nan 8.270 nan 0.000 0.483 39 N N 0.785 118.763 118.700 -1.203 0.000 2.727 39 N HA -0.250 4.490 4.740 0.001 0.000 0.249 39 N C 0.473 175.748 175.510 -0.391 0.000 1.048 39 N CA 0.771 53.378 53.050 -0.738 0.000 0.714 39 N CB -0.698 37.581 38.487 -0.346 0.000 0.959 39 N HN 0.323 nan 8.380 nan 0.000 0.544 40 R N -0.155 120.094 120.500 -0.418 0.000 2.159 40 R HA -0.146 4.195 4.340 0.001 0.000 0.237 40 R C 0.729 176.945 176.300 -0.140 0.000 1.131 40 R CA 1.839 57.801 56.100 -0.229 0.000 0.982 40 R CB 0.048 30.217 30.300 -0.219 0.000 0.868 40 R HN 0.355 nan 8.270 nan 0.000 0.453 41 E N -0.375 119.754 120.200 -0.118 0.000 2.479 41 E HA 0.119 4.469 4.350 0.001 0.000 0.193 41 E C -0.016 176.561 176.600 -0.037 0.000 1.049 41 E CA 0.368 56.740 56.400 -0.047 0.000 0.870 41 E CB 0.777 30.480 29.700 0.006 0.000 0.944 41 E HN 0.186 nan 8.360 nan 0.000 0.492 42 S N -0.693 114.965 115.700 -0.069 0.000 3.635 42 S HA -0.220 4.251 4.470 0.001 0.000 0.328 42 S C 1.245 175.819 174.600 -0.044 0.000 1.135 42 S CA 0.959 59.124 58.200 -0.059 0.000 0.942 42 S CB -1.972 61.205 63.200 -0.038 0.000 0.930 42 S HN 0.383 nan 8.310 nan 0.000 0.512 43 T N 1.060 115.597 114.554 -0.027 0.000 2.904 43 T HA 0.108 4.459 4.350 0.001 0.000 0.267 43 T C 0.948 175.590 174.700 -0.097 0.000 1.059 43 T CA 0.879 62.991 62.100 0.020 0.000 1.137 43 T CB 0.012 68.998 68.868 0.197 0.000 0.879 43 T HN 0.435 nan 8.240 nan 0.000 0.467 44 L N 0.942 122.007 121.223 -0.264 0.000 2.387 44 L HA 0.398 4.738 4.340 0.001 0.000 0.266 44 L C -2.363 174.408 176.870 -0.165 0.000 1.059 44 L CA -2.798 51.795 54.840 -0.412 0.000 0.801 44 L CB 0.351 41.874 42.059 -0.893 0.000 1.223 44 L HN -0.164 nan 8.230 nan 0.000 0.456 45 P HA -0.018 nan 4.420 nan 0.000 0.265 45 P C -0.738 176.581 177.300 0.032 0.000 1.187 45 P CA 0.044 63.152 63.100 0.013 0.000 0.766 45 P CB 0.255 31.986 31.700 0.051 0.000 0.820 46 T N 4.761 119.304 114.554 -0.017 0.000 2.867 46 T HA 0.151 4.501 4.350 0.001 0.000 0.297 46 T C 0.093 174.724 174.700 -0.114 0.000 0.989 46 T CA 0.124 62.205 62.100 -0.032 0.000 1.159 46 T CB -0.200 68.646 68.868 -0.037 0.000 0.928 46 T HN 0.322 nan 8.240 nan 0.000 0.538 47 Q N 1.251 120.974 119.800 -0.127 0.000 2.511 47 Q HA 0.425 4.765 4.340 0.001 0.000 0.289 47 Q C -0.266 175.660 176.000 -0.123 0.000 1.021 47 Q CA -0.803 54.813 55.803 -0.312 0.000 0.785 47 Q CB 1.971 30.161 28.738 -0.913 0.000 1.472 47 Q HN 0.774 nan 8.270 nan 0.000 0.411 48 S N -0.163 115.487 115.700 -0.083 0.000 2.584 48 S HA 0.219 4.690 4.470 0.001 0.000 0.270 48 S C -0.068 174.579 174.600 0.079 0.000 1.346 48 S CA -0.502 57.714 58.200 0.027 0.000 1.018 48 S CB 0.227 63.456 63.200 0.047 0.000 0.899 48 S HN 0.510 nan 8.310 nan 0.000 0.542 49 Y N 1.704 122.000 120.300 -0.005 0.000 2.721 49 Y HA 0.363 4.913 4.550 0.000 0.000 0.329 49 Y C 1.427 177.328 175.900 0.003 0.000 1.211 49 Y CA 1.248 59.343 58.100 -0.009 0.000 1.512 49 Y CB -0.360 38.086 38.460 -0.024 0.000 1.249 49 Y HN 1.254 nan 8.280 nan 0.000 0.549 50 G N 3.970 112.374 108.800 -0.661 0.000 2.213 50 G HA2 -0.391 3.569 3.960 0.001 0.000 0.226 50 G HA3 -0.391 3.569 3.960 0.001 0.000 0.226 50 G C 0.730 175.481 174.900 -0.248 0.000 0.992 50 G CA 0.342 45.104 45.100 -0.562 0.000 0.632 50 G HN 0.766 nan 8.290 nan 0.000 0.511 51 Y N 0.758 120.885 120.300 -0.287 0.000 2.293 51 Y HA 0.359 4.909 4.550 0.001 0.000 0.291 51 Y C 0.968 176.689 175.900 -0.299 0.000 1.137 51 Y CA 1.197 59.114 58.100 -0.305 0.000 1.202 51 Y CB 0.073 38.247 38.460 -0.476 0.000 0.990 51 Y HN 0.311 nan 8.280 nan 0.000 0.537 52 Y N -0.505 119.844 120.300 0.081 0.000 2.446 52 Y HA 0.498 5.048 4.550 0.000 0.000 0.338 52 Y C -0.606 175.183 175.900 -0.186 0.000 1.055 52 Y CA -1.033 57.131 58.100 0.107 0.000 1.101 52 Y CB 1.243 39.869 38.460 0.277 0.000 1.221 52 Y HN -0.090 nan 8.280 nan 0.000 0.460 53 H N -0.651 118.593 119.070 0.290 0.000 2.895 53 H HA 0.408 4.964 4.556 0.001 0.000 0.373 53 H C -1.191 174.173 175.328 0.060 0.000 1.174 53 H CA -1.259 54.857 56.048 0.113 0.000 1.144 53 H CB 1.917 31.716 29.762 0.062 0.000 1.793 53 H HN 0.638 nan 8.280 nan 0.000 0.551 54 E N 1.721 121.883 120.200 -0.063 0.000 2.195 54 E HA 0.525 4.875 4.350 0.001 0.000 0.271 54 E C -1.464 174.866 176.600 -0.451 0.000 0.923 54 E CA -0.853 55.484 56.400 -0.105 0.000 0.790 54 E CB 1.870 31.582 29.700 0.019 0.000 1.155 54 E HN 0.446 nan 8.360 nan 0.000 0.402 55 Y N 0.502 120.775 120.300 -0.046 0.000 2.492 55 Y HA 0.290 4.840 4.550 0.000 0.000 0.346 55 Y C -0.052 175.825 175.900 -0.039 0.000 0.997 55 Y CA -1.039 57.004 58.100 -0.096 0.000 1.025 55 Y CB 2.504 40.888 38.460 -0.128 0.000 1.263 55 Y HN 0.465 nan 8.280 nan 0.000 0.454 56 T N 2.466 117.091 114.554 0.118 0.000 2.919 56 T HA 0.359 4.709 4.350 0.001 0.000 0.302 56 T C -0.431 174.355 174.700 0.142 0.000 1.031 56 T CA -0.349 61.795 62.100 0.073 0.000 1.127 56 T CB 0.534 69.445 68.868 0.070 0.000 0.952 56 T HN 0.336 nan 8.240 nan 0.000 0.540 57 V N 4.983 124.950 119.914 0.088 0.000 2.304 57 V HA 0.288 4.409 4.120 0.001 0.000 0.278 57 V C 0.456 176.617 176.094 0.111 0.000 1.018 57 V CA -0.748 61.632 62.300 0.135 0.000 0.814 57 V CB 0.549 32.486 31.823 0.191 0.000 1.021 57 V HN 0.801 nan 8.190 nan 0.000 0.440 58 I N 3.889 124.547 120.570 0.147 0.000 2.826 58 I HA -0.028 4.143 4.170 0.001 0.000 0.295 58 I C 0.776 176.954 176.117 0.101 0.000 1.213 58 I CA 1.048 62.437 61.300 0.150 0.000 1.436 58 I CB 0.409 38.511 38.000 0.170 0.000 1.348 58 I HN 0.490 nan 8.210 nan 0.000 0.570 59 T N 7.715 122.320 114.554 0.084 0.000 2.743 59 T HA 0.291 4.641 4.350 0.001 0.000 0.292 59 T C -2.212 172.526 174.700 0.063 0.000 0.972 59 T CA -1.204 60.933 62.100 0.061 0.000 0.967 59 T CB 1.076 69.967 68.868 0.038 0.000 0.926 59 T HN 0.323 nan 8.240 nan 0.000 0.459 60 P HA 0.171 nan 4.420 nan 0.000 0.260 60 P C 1.125 178.451 177.300 0.042 0.000 1.172 60 P CA 0.994 64.121 63.100 0.046 0.000 0.760 60 P CB 0.241 31.961 31.700 0.035 0.000 0.773 61 G N 2.160 110.986 108.800 0.044 0.000 2.234 61 G HA2 -0.250 3.710 3.960 0.001 0.000 0.260 61 G HA3 -0.250 3.710 3.960 0.001 0.000 0.260 61 G C 0.495 175.423 174.900 0.047 0.000 0.987 61 G CA 0.037 45.161 45.100 0.040 0.000 0.625 61 G HN 0.875 nan 8.290 nan 0.000 0.532 62 A N 0.020 122.874 122.820 0.058 0.000 2.477 62 A HA 0.669 4.989 4.320 0.001 0.000 0.246 62 A C 1.273 178.908 177.584 0.086 0.000 1.078 62 A CA 0.906 52.980 52.037 0.062 0.000 0.770 62 A CB 0.201 19.236 19.000 0.059 0.000 1.011 62 A HN 0.502 nan 8.150 nan 0.000 0.494 63 R N 0.369 120.913 120.500 0.074 0.000 2.246 63 R HA 0.047 4.388 4.340 0.001 0.000 0.199 63 R C 0.870 177.242 176.300 0.120 0.000 0.984 63 R CA 1.193 57.346 56.100 0.088 0.000 1.015 63 R CB -0.047 30.290 30.300 0.061 0.000 0.930 63 R HN 0.891 nan 8.270 nan 0.000 0.475 64 T N -2.891 111.717 114.554 0.090 0.000 2.841 64 T HA 0.287 4.637 4.350 0.001 0.000 0.276 64 T C 0.882 175.560 174.700 -0.036 0.000 1.003 64 T CA -0.910 61.222 62.100 0.053 0.000 0.995 64 T CB 1.670 70.549 68.868 0.019 0.000 1.260 64 T HN -0.104 nan 8.240 nan 0.000 0.581 65 R N 0.092 120.446 120.500 -0.243 0.000 2.285 65 R HA 0.277 4.617 4.340 0.001 0.000 0.213 65 R C 1.574 177.753 176.300 -0.201 0.000 1.068 65 R CA 0.710 56.533 56.100 -0.460 0.000 1.004 65 R CB -1.050 28.931 30.300 -0.531 0.000 0.873 65 R HN 1.003 nan 8.270 nan 0.000 0.467 66 G N 0.162 108.910 108.800 -0.088 0.000 2.598 66 G HA2 -0.366 3.594 3.960 0.001 0.000 0.244 66 G HA3 -0.366 3.594 3.960 0.001 0.000 0.244 66 G C 0.490 175.356 174.900 -0.056 0.000 1.302 66 G CA 0.254 45.328 45.100 -0.043 0.000 0.903 66 G HN 0.310 nan 8.290 nan 0.000 0.575 67 T N -2.211 112.298 114.554 -0.074 0.000 3.044 67 T HA 0.463 4.813 4.350 0.001 0.000 0.260 67 T C 0.827 175.337 174.700 -0.317 0.000 1.019 67 T CA 0.542 62.558 62.100 -0.139 0.000 0.921 67 T CB 0.147 68.985 68.868 -0.050 0.000 1.053 67 T HN 0.703 nan 8.240 nan 0.000 0.533 68 R N 1.447 121.793 120.500 -0.257 0.000 2.346 68 R HA 0.747 5.088 4.340 0.001 0.000 0.311 68 R C -0.208 175.913 176.300 -0.299 0.000 0.983 68 R CA -0.763 55.156 56.100 -0.301 0.000 0.880 68 R CB 1.121 31.383 30.300 -0.063 0.000 1.100 68 R HN 0.160 nan 8.270 nan 0.000 0.453 69 R N 2.478 122.733 120.500 -0.408 0.000 2.764 69 R HA 0.496 4.836 4.340 0.001 0.000 0.270 69 R C -0.891 175.351 176.300 -0.097 0.000 1.014 69 R CA -0.907 55.061 56.100 -0.220 0.000 0.904 69 R CB 1.750 31.869 30.300 -0.302 0.000 1.236 69 R HN 0.481 nan 8.270 nan 0.000 0.466 70 I N 2.415 123.033 120.570 0.080 0.000 2.436 70 I HA 0.354 4.524 4.170 0.001 0.000 0.289 70 I C -0.450 175.777 176.117 0.184 0.000 1.010 70 I CA -0.940 60.464 61.300 0.172 0.000 1.098 70 I CB 1.820 39.934 38.000 0.190 0.000 1.266 70 I HN 0.253 nan 8.210 nan 0.000 0.434 71 I N 5.414 126.079 120.570 0.158 0.000 2.339 71 I HA 0.233 4.403 4.170 0.001 0.000 0.290 71 I C 0.598 176.887 176.117 0.286 0.000 0.994 71 I CA -0.381 60.975 61.300 0.095 0.000 1.191 71 I CB 1.481 39.301 38.000 -0.299 0.000 1.343 71 I HN 0.533 nan 8.210 nan 0.000 0.458 72 T N 2.518 117.281 114.554 0.349 0.000 2.909 72 T HA 0.732 5.083 4.350 0.001 0.000 0.286 72 T C 0.241 175.181 174.700 0.400 0.000 1.002 72 T CA -0.704 61.577 62.100 0.303 0.000 1.074 72 T CB 1.897 70.905 68.868 0.233 0.000 0.984 72 T HN 0.739 nan 8.240 nan 0.000 0.495 73 G N 0.937 109.904 108.800 0.278 0.000 2.420 73 G HA2 0.452 4.412 3.960 0.001 0.000 0.331 73 G HA3 0.452 4.412 3.960 0.001 0.000 0.331 73 G C 0.523 175.229 174.900 -0.322 0.000 1.168 73 G CA -0.684 44.487 45.100 0.118 0.000 0.936 73 G HN 0.665 nan 8.290 nan 0.000 0.479 74 E N 0.427 120.017 120.200 -1.017 0.000 2.338 74 E HA -0.030 4.320 4.350 0.001 0.000 0.197 74 E C 1.784 178.173 176.600 -0.351 0.000 1.007 74 E CA 0.498 56.513 56.400 -0.643 0.000 0.849 74 E CB 0.005 29.264 29.700 -0.735 0.000 0.774 74 E HN 0.550 nan 8.360 nan 0.000 0.506 75 A N 1.102 123.766 122.820 -0.261 0.000 2.406 75 A HA 0.148 4.469 4.320 0.001 0.000 0.243 75 A C 0.361 177.921 177.584 -0.040 0.000 1.082 75 A CA -0.148 51.866 52.037 -0.040 0.000 0.786 75 A CB 0.133 19.196 19.000 0.104 0.000 1.029 75 A HN 0.011 nan 8.150 nan 0.000 0.495 76 T N 2.947 117.488 114.554 -0.021 0.000 2.871 76 T HA 0.210 4.561 4.350 0.001 0.000 0.296 76 T C 0.192 174.877 174.700 -0.025 0.000 0.998 76 T CA 0.673 62.758 62.100 -0.025 0.000 1.162 76 T CB 0.183 69.042 68.868 -0.015 0.000 0.947 76 T HN 0.709 nan 8.240 nan 0.000 0.536 77 Q N -0.353 119.425 119.800 -0.037 0.000 2.480 77 Q HA -0.205 4.135 4.340 0.001 0.000 0.265 77 Q C -0.003 175.959 176.000 -0.064 0.000 1.072 77 Q CA 0.964 56.740 55.803 -0.045 0.000 1.018 77 Q CB -1.769 26.947 28.738 -0.036 0.000 1.433 77 Q HN 0.950 nan 8.270 nan 0.000 0.513 78 E N 1.123 121.286 120.200 -0.062 0.000 2.055 78 E HA 0.280 4.630 4.350 0.001 0.000 0.274 78 E C -0.877 175.638 176.600 -0.141 0.000 0.949 78 E CA -0.201 56.136 56.400 -0.106 0.000 0.775 78 E CB 0.677 30.389 29.700 0.019 0.000 1.097 78 E HN 0.055 nan 8.360 nan 0.000 0.404 79 D N 3.922 124.145 120.400 -0.294 0.000 2.857 79 D HA 0.207 4.847 4.640 0.001 0.000 0.227 79 D C -1.249 174.849 176.300 -0.338 0.000 1.192 79 D CA -0.425 53.465 54.000 -0.182 0.000 0.857 79 D CB 1.379 42.143 40.800 -0.061 0.000 1.645 79 D HN 0.381 nan 8.370 nan 0.000 0.482 80 Y N 0.580 120.945 120.300 0.110 0.000 2.409 80 Y HA 0.357 4.907 4.550 0.000 0.000 0.343 80 Y C -0.575 175.465 175.900 0.234 0.000 0.973 80 Y CA -1.040 57.150 58.100 0.149 0.000 1.064 80 Y CB 1.745 40.226 38.460 0.033 0.000 1.207 80 Y HN 0.331 nan 8.280 nan 0.000 0.452 81 Y N 1.785 122.252 120.300 0.277 0.000 2.360 81 Y HA 0.590 5.141 4.550 0.000 0.000 0.337 81 Y C -0.456 175.512 175.900 0.113 0.000 1.039 81 Y CA -0.668 57.525 58.100 0.156 0.000 1.109 81 Y CB 1.778 40.278 38.460 0.067 0.000 1.201 81 Y HN 0.616 nan 8.280 nan 0.000 0.458 82 T N 3.618 117.681 114.554 -0.819 0.000 2.848 82 T HA 0.513 4.863 4.350 0.001 0.000 0.285 82 T C 0.318 174.349 174.700 -1.115 0.000 0.995 82 T CA -0.086 61.488 62.100 -0.877 0.000 0.970 82 T CB 0.774 69.040 68.868 -1.004 0.000 0.976 82 T HN 0.901 nan 8.240 nan 0.000 0.441 83 G N 2.214 110.596 108.800 -0.696 0.000 3.228 83 G HA2 0.214 4.175 3.960 0.001 0.000 0.245 83 G HA3 0.214 4.175 3.960 0.001 0.000 0.245 83 G C 0.078 174.825 174.900 -0.256 0.000 1.051 83 G CA -0.266 44.592 45.100 -0.404 0.000 0.809 83 G HN 0.765 nan 8.290 nan 0.000 0.531 84 D N -1.599 118.617 120.400 -0.306 0.000 2.891 84 D HA 0.114 4.754 4.640 0.001 0.000 0.332 84 D C 0.472 176.677 176.300 -0.158 0.000 1.369 84 D CA -1.195 52.693 54.000 -0.187 0.000 0.827 84 D CB -0.895 39.820 40.800 -0.142 0.000 1.141 84 D HN 0.130 nan 8.370 nan 0.000 0.464 85 H N 1.182 120.010 119.070 -0.402 0.000 2.672 85 H HA -0.285 4.272 4.556 0.000 0.000 0.325 85 H C -0.510 174.622 175.328 -0.327 0.000 1.158 85 H CA 1.097 56.876 56.048 -0.449 0.000 1.134 85 H CB -1.409 28.245 29.762 -0.180 0.000 1.553 85 H HN 0.477 nan 8.280 nan 0.000 0.419 86 Y N -3.832 116.284 120.300 -0.306 0.000 4.907 86 Y HA -0.389 4.161 4.550 0.001 0.000 0.246 86 Y C 1.836 177.545 175.900 -0.317 0.000 0.968 86 Y CA 1.582 59.487 58.100 -0.326 0.000 1.961 86 Y CB -2.011 36.522 38.460 0.122 0.000 1.487 86 Y HN 0.487 nan 8.280 nan 0.000 0.575 87 A N 0.019 122.730 122.820 -0.183 0.000 1.873 87 A HA 0.134 4.454 4.320 0.001 0.000 0.215 87 A C 1.449 178.930 177.584 -0.172 0.000 1.186 87 A CA 2.013 53.989 52.037 -0.101 0.000 0.616 87 A CB -0.367 18.587 19.000 -0.077 0.000 0.823 87 A HN 0.690 nan 8.150 nan 0.000 0.442 88 T N -4.251 110.089 114.554 -0.357 0.000 2.906 88 T HA 0.701 5.051 4.350 0.001 0.000 0.295 88 T C -0.874 173.511 174.700 -0.525 0.000 1.075 88 T CA -0.689 61.258 62.100 -0.254 0.000 1.005 88 T CB 1.587 70.391 68.868 -0.107 0.000 1.136 88 T HN 0.093 nan 8.240 nan 0.000 0.498 89 F N 0.005 119.959 119.950 0.007 0.000 2.588 89 F HA 0.712 5.239 4.527 0.001 0.000 0.310 89 F C 0.137 176.015 175.800 0.130 0.000 1.082 89 F CA -0.756 57.267 58.000 0.039 0.000 0.929 89 F CB 2.884 41.877 39.000 -0.012 0.000 1.254 89 F HN 0.659 nan 8.300 nan 0.000 0.455 90 S N 2.132 118.069 115.700 0.394 0.000 2.538 90 S HA 0.534 5.005 4.470 0.001 0.000 0.288 90 S C -1.406 173.380 174.600 0.310 0.000 1.108 90 S CA -0.546 57.837 58.200 0.304 0.000 0.971 90 S CB 1.906 65.237 63.200 0.217 0.000 1.041 90 S HN 0.492 nan 8.310 nan 0.000 0.483 91 L N 3.947 125.294 121.223 0.208 0.000 2.410 91 L HA 0.412 4.752 4.340 0.001 0.000 0.273 91 L C -0.704 176.163 176.870 -0.006 0.000 1.144 91 L CA 0.282 55.120 54.840 -0.004 0.000 0.863 91 L CB -0.140 41.902 42.059 -0.029 0.000 1.140 91 L HN 0.565 nan 8.230 nan 0.000 0.463 92 I N 4.489 125.030 120.570 -0.049 0.000 2.441 92 I HA 0.142 4.313 4.170 0.001 0.000 0.287 92 I C -0.053 176.034 176.117 -0.049 0.000 1.049 92 I CA -0.217 61.068 61.300 -0.026 0.000 1.381 92 I CB 0.809 38.802 38.000 -0.012 0.000 1.409 92 I HN 0.524 nan 8.210 nan 0.000 0.523 93 D N 6.157 126.535 120.400 -0.035 0.000 2.427 93 D HA 0.148 4.788 4.640 0.001 0.000 0.226 93 D C 0.461 176.741 176.300 -0.035 0.000 1.076 93 D CA -0.255 53.725 54.000 -0.033 0.000 0.849 93 D CB 1.219 42.006 40.800 -0.022 0.000 1.052 93 D HN 0.490 nan 8.370 nan 0.000 0.515 94 Q N 1.186 120.964 119.800 -0.036 0.000 2.482 94 Q HA -0.032 4.309 4.340 0.001 0.000 0.209 94 Q C 1.511 177.493 176.000 -0.029 0.000 0.961 94 Q CA 0.715 56.497 55.803 -0.035 0.000 0.945 94 Q CB 0.304 29.020 28.738 -0.035 0.000 1.012 94 Q HN 0.547 nan 8.270 nan 0.000 0.515 95 T N -3.091 111.448 114.554 -0.025 0.000 3.129 95 T HA 0.077 4.428 4.350 0.001 0.000 0.251 95 T C 0.833 175.522 174.700 -0.020 0.000 1.117 95 T CA 0.027 62.115 62.100 -0.021 0.000 1.034 95 T CB -0.379 68.479 68.868 -0.017 0.000 0.968 95 T HN 0.365 nan 8.240 nan 0.000 0.526 96 c N 0.000 118.586 118.600 -0.023 0.000 2.653 96 c HA 0.000 4.570 4.570 0.001 0.000 0.325 96 c CA 0.000 56.316 56.329 -0.022 0.000 1.963 96 c CB 0.000 42.499 42.510 -0.018 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568