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 3mgp_1_E DATA FIRST_RESID 37 DATA SEQUENCE KPHRYRPGTV ALREIRRYQK STELLIRKLP FQRLVREIAQ DFKTDLRFQS DATA SEQUENCE SAVMALQEAS EAYLVALFED TNLCAIHAKR VTIMPKDIQL ARRIRGERA 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 37 K HA 0.000 nan 4.320 nan 0.000 0.191 37 K C 0.000 176.601 176.600 0.002 0.000 0.988 37 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 37 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 38 P HA 0.217 nan 4.420 nan 0.000 0.277 38 P C -0.433 176.871 177.300 0.008 0.000 1.240 38 P CA -0.261 62.843 63.100 0.007 0.000 0.798 38 P CB 0.622 32.320 31.700 -0.003 0.000 0.979 39 H N 2.599 121.615 119.070 -0.091 0.000 2.487 39 H HA 0.424 4.979 4.556 -0.000 0.000 0.333 39 H C -0.607 174.617 175.328 -0.173 0.000 1.114 39 H CA -0.419 55.540 56.048 -0.149 0.000 1.310 39 H CB 0.933 30.580 29.762 -0.191 0.000 1.462 39 H HN 0.354 nan 8.280 nan 0.000 0.516 40 R N 4.662 124.630 120.500 -0.888 0.000 2.515 40 R HA 0.140 4.480 4.340 -0.000 0.000 0.291 40 R C -1.136 174.733 176.300 -0.719 0.000 1.046 40 R CA -0.688 55.017 56.100 -0.659 0.000 0.914 40 R CB 1.511 31.650 30.300 -0.269 0.000 1.191 40 R HN 0.566 nan 8.270 nan 0.000 0.435 41 Y N 1.904 121.988 120.300 -0.361 0.000 2.411 41 Y HA 0.137 4.687 4.550 -0.000 0.000 0.333 41 Y C 1.200 177.041 175.900 -0.099 0.000 1.186 41 Y CA 0.005 58.016 58.100 -0.149 0.000 1.381 41 Y CB 0.653 39.100 38.460 -0.022 0.000 1.273 41 Y HN 0.238 nan 8.280 nan 0.000 0.546 42 R N 3.073 123.638 120.500 0.108 0.000 2.615 42 R HA 0.206 4.546 4.340 -0.000 0.000 0.270 42 R C -2.473 173.856 176.300 0.048 0.000 1.081 42 R CA -1.784 54.343 56.100 0.045 0.000 1.154 42 R CB -0.144 30.175 30.300 0.032 0.000 1.063 42 R HN 0.353 nan 8.270 nan 0.000 0.519 43 P HA -0.009 nan 4.420 nan 0.000 0.258 43 P C 0.318 177.627 177.300 0.016 0.000 1.187 43 P CA 0.981 64.092 63.100 0.020 0.000 0.767 43 P CB 0.518 32.224 31.700 0.011 0.000 0.770 44 G N 2.270 111.077 108.800 0.011 0.000 2.336 44 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.194 44 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.194 44 G C 1.112 176.004 174.900 -0.014 0.000 0.999 44 G CA 0.287 45.387 45.100 -0.000 0.000 0.669 44 G HN 0.424 nan 8.290 nan 0.000 0.482 45 T N 0.928 115.473 114.554 -0.014 0.000 2.896 45 T HA 0.083 4.433 4.350 -0.000 0.000 0.263 45 T C 2.437 177.063 174.700 -0.123 0.000 1.050 45 T CA 1.713 63.775 62.100 -0.063 0.000 1.140 45 T CB 0.027 68.867 68.868 -0.047 0.000 0.877 45 T HN 0.262 nan 8.240 nan 0.000 0.457 46 V N 1.617 121.476 119.914 -0.090 0.000 2.591 46 V HA 0.024 4.144 4.120 -0.000 0.000 0.249 46 V C 2.830 178.894 176.094 -0.051 0.000 1.053 46 V CA 1.147 63.392 62.300 -0.092 0.000 1.068 46 V CB -1.146 30.658 31.823 -0.031 0.000 0.689 46 V HN 0.469 nan 8.190 nan 0.000 0.462 47 A N 0.562 123.365 122.820 -0.029 0.000 1.851 47 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 47 A C 2.215 179.786 177.584 -0.023 0.000 1.195 47 A CA 1.952 53.979 52.037 -0.016 0.000 0.622 47 A CB -0.676 18.316 19.000 -0.013 0.000 0.831 47 A HN 0.463 nan 8.150 nan 0.000 0.444 48 L N -1.011 120.191 121.223 -0.035 0.000 2.042 48 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 48 L C 2.825 179.661 176.870 -0.056 0.000 1.076 48 L CA 1.905 56.722 54.840 -0.039 0.000 0.749 48 L CB -0.447 41.588 42.059 -0.041 0.000 0.893 48 L HN 0.486 nan 8.230 nan 0.000 0.432 49 R N 0.256 120.706 120.500 -0.084 0.000 2.081 49 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 49 R C 2.125 178.356 176.300 -0.114 0.000 1.131 49 R CA 1.601 57.634 56.100 -0.110 0.000 0.960 49 R CB -0.068 30.141 30.300 -0.152 0.000 0.856 49 R HN 0.428 nan 8.270 nan 0.000 0.436 50 E N 0.316 120.469 120.200 -0.079 0.000 2.072 50 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 50 E C 2.091 178.689 176.600 -0.003 0.000 0.985 50 E CA 1.441 57.805 56.400 -0.060 0.000 0.801 50 E CB -0.128 29.622 29.700 0.083 0.000 0.750 50 E HN 0.391 nan 8.360 nan 0.000 0.452 51 I N 1.075 121.661 120.570 0.027 0.000 2.087 51 I HA -0.376 3.794 4.170 -0.000 0.000 0.240 51 I C 2.563 178.677 176.117 -0.006 0.000 1.054 51 I CA 1.518 62.839 61.300 0.035 0.000 1.311 51 I CB -0.419 37.586 38.000 0.008 0.000 1.024 51 I HN 0.065 nan 8.210 nan 0.000 0.402 52 R N 0.151 120.622 120.500 -0.049 0.000 2.103 52 R HA -0.219 4.120 4.340 -0.000 0.000 0.242 52 R C 2.472 178.707 176.300 -0.109 0.000 1.142 52 R CA 1.681 57.741 56.100 -0.066 0.000 0.960 52 R CB -0.506 29.751 30.300 -0.072 0.000 0.858 52 R HN 0.384 nan 8.270 nan 0.000 0.439 53 R N 0.289 120.666 120.500 -0.205 0.000 2.080 53 R HA -0.184 4.155 4.340 -0.000 0.000 0.236 53 R C 1.833 177.927 176.300 -0.343 0.000 1.137 53 R CA 1.809 57.701 56.100 -0.346 0.000 0.943 53 R CB -0.285 29.665 30.300 -0.584 0.000 0.846 53 R HN 0.314 nan 8.270 nan 0.000 0.431 54 Y N 0.142 120.424 120.300 -0.031 0.000 2.337 54 Y HA -0.054 4.496 4.550 -0.000 0.000 0.293 54 Y C 2.500 178.386 175.900 -0.023 0.000 1.123 54 Y CA 0.775 58.858 58.100 -0.029 0.000 1.201 54 Y CB 0.059 38.497 38.460 -0.037 0.000 1.011 54 Y HN 0.195 nan 8.280 nan 0.000 0.545 55 Q N 0.334 120.188 119.800 0.091 0.000 2.291 55 Q HA -0.187 4.152 4.340 -0.000 0.000 0.206 55 Q C 1.973 177.989 176.000 0.026 0.000 0.976 55 Q CA 1.112 56.945 55.803 0.050 0.000 0.875 55 Q CB 0.013 28.768 28.738 0.029 0.000 0.927 55 Q HN 0.367 nan 8.270 nan 0.000 0.450 56 K N 0.181 120.583 120.400 0.004 0.000 2.305 56 K HA -0.011 4.309 4.320 -0.000 0.000 0.199 56 K C 0.439 177.040 176.600 0.002 0.000 1.047 56 K CA 0.555 56.835 56.287 -0.011 0.000 0.976 56 K CB 0.422 32.896 32.500 -0.043 0.000 0.765 56 K HN 0.127 nan 8.250 nan 0.000 0.474 57 S N -1.343 114.372 115.700 0.024 0.000 2.747 57 S HA 0.209 4.679 4.470 -0.000 0.000 0.300 57 S C 0.609 175.238 174.600 0.049 0.000 1.121 57 S CA -0.400 57.822 58.200 0.037 0.000 0.995 57 S CB 1.597 64.826 63.200 0.048 0.000 1.113 57 S HN 0.162 nan 8.310 nan 0.000 0.547 58 T N -3.031 111.546 114.554 0.037 0.000 3.043 58 T HA 0.201 4.551 4.350 -0.000 0.000 0.272 58 T C 0.404 175.116 174.700 0.021 0.000 0.990 58 T CA -0.198 61.918 62.100 0.028 0.000 0.897 58 T CB -0.489 68.389 68.868 0.016 0.000 1.111 58 T HN 0.840 nan 8.240 nan 0.000 0.529 59 E N 2.139 122.358 120.200 0.031 0.000 2.442 59 E HA 0.089 4.439 4.350 -0.000 0.000 0.262 59 E C -0.567 176.034 176.600 0.001 0.000 1.004 59 E CA -0.622 55.790 56.400 0.020 0.000 0.928 59 E CB 0.452 30.175 29.700 0.038 0.000 0.937 59 E HN 0.087 nan 8.360 nan 0.000 0.446 60 L N 3.523 124.730 121.223 -0.026 0.000 2.456 60 L HA -0.006 4.334 4.340 -0.000 0.000 0.272 60 L C 1.108 177.942 176.870 -0.060 0.000 1.189 60 L CA 0.461 55.265 54.840 -0.060 0.000 0.846 60 L CB 0.504 42.504 42.059 -0.098 0.000 1.111 60 L HN 0.735 nan 8.230 nan 0.000 0.475 61 L N 3.850 125.022 121.223 -0.084 0.000 2.556 61 L HA 0.246 4.586 4.340 -0.000 0.000 0.226 61 L C 0.509 177.327 176.870 -0.086 0.000 1.089 61 L CA 0.078 54.852 54.840 -0.110 0.000 0.864 61 L CB 0.100 42.046 42.059 -0.187 0.000 1.067 61 L HN 0.437 nan 8.230 nan 0.000 0.477 62 I N 0.336 120.866 120.570 -0.067 0.000 2.499 62 I HA 0.177 4.347 4.170 -0.000 0.000 0.296 62 I C 0.383 176.490 176.117 -0.017 0.000 0.992 62 I CA -0.639 60.649 61.300 -0.020 0.000 1.297 62 I CB 0.914 38.930 38.000 0.028 0.000 1.410 62 I HN 0.031 nan 8.210 nan 0.000 0.507 63 R N 4.400 124.911 120.500 0.019 0.000 2.594 63 R HA 0.140 4.480 4.340 -0.000 0.000 0.272 63 R C 0.769 177.099 176.300 0.051 0.000 1.074 63 R CA -0.599 55.516 56.100 0.023 0.000 1.105 63 R CB 0.529 30.845 30.300 0.027 0.000 1.008 63 R HN 0.479 nan 8.270 nan 0.000 0.472 64 K N 1.462 121.883 120.400 0.036 0.000 2.001 64 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 64 K C 1.927 178.582 176.600 0.092 0.000 1.048 64 K CA 1.077 57.396 56.287 0.054 0.000 0.932 64 K CB -0.461 32.056 32.500 0.028 0.000 0.715 64 K HN 0.317 nan 8.250 nan 0.000 0.437 65 L N 1.666 122.923 121.223 0.056 0.000 1.994 65 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 65 L C -1.130 175.764 176.870 0.040 0.000 1.071 65 L CA 1.798 56.661 54.840 0.039 0.000 0.745 65 L CB -1.494 40.577 42.059 0.021 0.000 0.892 65 L HN 0.068 nan 8.230 nan 0.000 0.431 66 P HA -0.259 nan 4.420 nan 0.000 0.216 66 P C 1.721 179.046 177.300 0.041 0.000 1.154 66 P CA 1.800 64.923 63.100 0.038 0.000 0.865 66 P CB -0.261 31.472 31.700 0.054 0.000 0.789 67 F N 0.038 119.967 119.950 -0.035 0.000 2.163 67 F HA -0.124 4.403 4.527 -0.000 0.000 0.297 67 F C 2.550 178.306 175.800 -0.072 0.000 1.094 67 F CA 1.382 59.358 58.000 -0.041 0.000 1.290 67 F CB -0.632 38.352 39.000 -0.028 0.000 1.017 67 F HN -0.156 nan 8.300 nan 0.000 0.483 68 Q N 0.213 120.061 119.800 0.081 0.000 2.135 68 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 68 Q C 2.345 178.226 176.000 -0.198 0.000 0.981 68 Q CA 1.716 57.478 55.803 -0.068 0.000 0.856 68 Q CB -0.102 28.630 28.738 -0.010 0.000 0.902 68 Q HN 0.410 nan 8.270 nan 0.000 0.425 69 R N -0.226 120.192 120.500 -0.138 0.000 2.092 69 R HA -0.132 4.208 4.340 -0.000 0.000 0.231 69 R C 2.301 178.491 176.300 -0.184 0.000 1.119 69 R CA 0.986 57.004 56.100 -0.137 0.000 0.970 69 R CB -0.245 30.006 30.300 -0.081 0.000 0.864 69 R HN 0.250 nan 8.270 nan 0.000 0.440 70 L N 0.549 121.625 121.223 -0.245 0.000 2.156 70 L HA -0.074 4.265 4.340 -0.000 0.000 0.208 70 L C 1.915 178.591 176.870 -0.324 0.000 1.095 70 L CA 1.379 56.055 54.840 -0.273 0.000 0.770 70 L CB -0.093 41.776 42.059 -0.316 0.000 0.914 70 L HN -0.132 nan 8.230 nan 0.000 0.439 71 V N -0.036 119.610 119.914 -0.446 0.000 2.270 71 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 71 V C 2.717 178.619 176.094 -0.320 0.000 1.043 71 V CA 1.969 64.022 62.300 -0.411 0.000 1.014 71 V CB -0.574 30.936 31.823 -0.520 0.000 0.645 71 V HN 0.435 nan 8.190 nan 0.000 0.447 72 R N -0.262 120.013 120.500 -0.376 0.000 2.091 72 R HA -0.215 4.125 4.340 -0.000 0.000 0.238 72 R C 2.378 178.629 176.300 -0.083 0.000 1.136 72 R CA 1.853 57.812 56.100 -0.235 0.000 0.959 72 R CB -0.330 29.847 30.300 -0.206 0.000 0.856 72 R HN 0.654 nan 8.270 nan 0.000 0.437 73 E N 1.065 121.199 120.200 -0.109 0.000 2.017 73 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 73 E C 2.000 178.555 176.600 -0.076 0.000 0.997 73 E CA 1.260 57.611 56.400 -0.082 0.000 0.804 73 E CB -0.058 29.585 29.700 -0.096 0.000 0.757 73 E HN 0.254 nan 8.360 nan 0.000 0.448 74 I N 1.059 121.574 120.570 -0.092 0.000 2.208 74 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 74 I C 2.569 178.682 176.117 -0.006 0.000 1.097 74 I CA 1.165 62.411 61.300 -0.089 0.000 1.363 74 I CB -0.298 37.663 38.000 -0.066 0.000 1.051 74 I HN 0.208 nan 8.210 nan 0.000 0.413 75 A N -0.300 122.593 122.820 0.121 0.000 2.015 75 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 75 A C 2.294 180.004 177.584 0.209 0.000 1.163 75 A CA 1.578 53.787 52.037 0.287 0.000 0.646 75 A CB -0.559 18.718 19.000 0.463 0.000 0.806 75 A HN 0.539 nan 8.150 nan 0.000 0.448 76 Q N -0.330 119.533 119.800 0.105 0.000 2.137 76 Q HA -0.163 4.177 4.340 -0.000 0.000 0.198 76 Q C 0.814 176.823 176.000 0.016 0.000 0.960 76 Q CA 1.342 57.185 55.803 0.067 0.000 0.847 76 Q CB -0.084 28.674 28.738 0.034 0.000 0.915 76 Q HN 0.558 nan 8.270 nan 0.000 0.448 77 D N -0.298 120.062 120.400 -0.066 0.000 2.309 77 D HA -0.137 4.503 4.640 -0.000 0.000 0.212 77 D C 1.090 177.294 176.300 -0.161 0.000 0.968 77 D CA 0.951 54.860 54.000 -0.153 0.000 0.882 77 D CB -0.052 40.592 40.800 -0.261 0.000 0.918 77 D HN 0.347 nan 8.370 nan 0.000 0.503 78 F N -0.178 119.779 119.950 0.012 0.000 2.505 78 F HA 0.069 4.596 4.527 -0.000 0.000 0.289 78 F C 0.895 176.698 175.800 0.006 0.000 1.101 78 F CA -0.183 57.821 58.000 0.008 0.000 1.446 78 F CB 0.663 39.669 39.000 0.011 0.000 1.123 78 F HN -0.240 nan 8.300 nan 0.000 0.564 79 K N 0.435 120.955 120.400 0.200 0.000 2.579 79 K HA 0.199 4.519 4.320 -0.000 0.000 0.257 79 K C -0.782 175.868 176.600 0.083 0.000 0.950 79 K CA -0.452 55.903 56.287 0.113 0.000 0.862 79 K CB 0.645 33.197 32.500 0.087 0.000 1.317 79 K HN 0.009 nan 8.250 nan 0.000 0.436 80 T N 0.749 115.337 114.554 0.055 0.000 2.874 80 T HA 0.357 4.707 4.350 -0.000 0.000 0.281 80 T C -0.458 174.266 174.700 0.041 0.000 0.994 80 T CA 0.033 62.160 62.100 0.046 0.000 1.015 80 T CB 0.433 69.319 68.868 0.030 0.000 1.028 80 T HN 0.693 nan 8.240 nan 0.000 0.523 81 D N -0.412 120.014 120.400 0.043 0.000 2.870 81 D HA -0.139 4.500 4.640 -0.000 0.000 0.228 81 D C -0.415 175.905 176.300 0.033 0.000 1.147 81 D CA 0.363 54.384 54.000 0.035 0.000 0.757 81 D CB -1.544 39.269 40.800 0.021 0.000 1.091 81 D HN 0.526 nan 8.370 nan 0.000 0.429 82 L N 0.074 121.330 121.223 0.055 0.000 2.350 82 L HA 0.409 4.749 4.340 -0.000 0.000 0.275 82 L C 1.148 178.065 176.870 0.079 0.000 1.099 82 L CA -0.286 54.568 54.840 0.024 0.000 0.808 82 L CB 0.970 43.039 42.059 0.017 0.000 1.149 82 L HN -0.195 nan 8.230 nan 0.000 0.442 83 R N 1.858 122.359 120.500 0.001 0.000 2.787 83 R HA 0.650 4.990 4.340 -0.000 0.000 0.271 83 R C -1.506 174.783 176.300 -0.018 0.000 0.993 83 R CA -0.585 55.567 56.100 0.087 0.000 0.993 83 R CB 1.820 32.149 30.300 0.048 0.000 1.155 83 R HN 0.243 nan 8.270 nan 0.000 0.486 84 F N 0.663 120.624 119.950 0.019 0.000 2.529 84 F HA 0.289 4.816 4.527 -0.000 0.000 0.320 84 F C 0.157 175.971 175.800 0.023 0.000 1.118 84 F CA -0.712 57.302 58.000 0.023 0.000 0.915 84 F CB 2.135 41.153 39.000 0.030 0.000 1.161 84 F HN 0.233 nan 8.300 nan 0.000 0.445 85 Q N 1.356 121.248 119.800 0.154 0.000 2.330 85 Q HA 0.079 4.419 4.340 -0.000 0.000 0.279 85 Q C 1.216 177.308 176.000 0.153 0.000 1.024 85 Q CA 0.277 56.150 55.803 0.116 0.000 0.900 85 Q CB 0.999 29.777 28.738 0.067 0.000 1.221 85 Q HN 0.885 nan 8.270 nan 0.000 0.396 86 S N 0.463 116.229 115.700 0.111 0.000 2.420 86 S HA -0.215 4.254 4.470 -0.000 0.000 0.237 86 S C 1.703 176.360 174.600 0.094 0.000 1.023 86 S CA 1.481 59.739 58.200 0.097 0.000 0.991 86 S CB -0.195 63.044 63.200 0.065 0.000 0.792 86 S HN 0.707 nan 8.310 nan 0.000 0.488 87 S N 1.002 116.754 115.700 0.086 0.000 2.548 87 S HA 0.502 4.972 4.470 -0.000 0.000 0.215 87 S C 1.767 176.424 174.600 0.094 0.000 0.976 87 S CA 0.152 58.395 58.200 0.072 0.000 0.908 87 S CB -0.172 63.058 63.200 0.050 0.000 0.781 87 S HN 0.632 nan 8.310 nan 0.000 0.519 88 A N 1.600 124.502 122.820 0.136 0.000 1.968 88 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 88 A C 2.191 179.912 177.584 0.229 0.000 1.169 88 A CA 1.394 53.539 52.037 0.180 0.000 0.638 88 A CB -0.781 18.350 19.000 0.219 0.000 0.812 88 A HN 0.462 nan 8.150 nan 0.000 0.446 89 V N -0.419 119.628 119.914 0.222 0.000 2.488 89 V HA -0.176 3.943 4.120 -0.000 0.000 0.246 89 V C 2.535 178.724 176.094 0.158 0.000 1.046 89 V CA 1.508 63.924 62.300 0.192 0.000 1.053 89 V CB -0.644 31.244 31.823 0.107 0.000 0.679 89 V HN 0.442 nan 8.190 nan 0.000 0.458 90 M N 0.322 119.975 119.600 0.089 0.000 2.200 90 M HA -0.003 4.477 4.480 -0.000 0.000 0.265 90 M C 2.449 178.755 176.300 0.010 0.000 1.066 90 M CA 1.892 57.203 55.300 0.019 0.000 1.127 90 M CB -1.406 31.203 32.600 0.015 0.000 1.379 90 M HN 0.396 nan 8.290 nan 0.000 0.420 91 A N 0.238 123.090 122.820 0.052 0.000 1.940 91 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 91 A C 2.302 179.926 177.584 0.067 0.000 1.176 91 A CA 1.434 53.502 52.037 0.052 0.000 0.631 91 A CB -0.873 18.166 19.000 0.065 0.000 0.814 91 A HN 0.469 nan 8.150 nan 0.000 0.446 92 L N -1.516 119.784 121.223 0.128 0.000 2.131 92 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 92 L C 2.814 179.775 176.870 0.151 0.000 1.087 92 L CA 1.391 56.355 54.840 0.206 0.000 0.767 92 L CB -0.344 41.915 42.059 0.333 0.000 0.917 92 L HN 0.531 nan 8.230 nan 0.000 0.441 93 Q N -0.155 119.582 119.800 -0.106 0.000 2.046 93 Q HA -0.207 4.133 4.340 -0.000 0.000 0.200 93 Q C 2.124 177.953 176.000 -0.286 0.000 0.975 93 Q CA 1.317 56.734 55.803 -0.643 0.000 0.836 93 Q CB 0.188 28.380 28.738 -0.911 0.000 0.896 93 Q HN 0.350 nan 8.270 nan 0.000 0.428 94 E N 0.287 120.404 120.200 -0.138 0.000 2.038 94 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 94 E C 1.897 178.489 176.600 -0.013 0.000 1.000 94 E CA 1.313 57.675 56.400 -0.063 0.000 0.803 94 E CB -0.398 29.285 29.700 -0.028 0.000 0.750 94 E HN 0.466 nan 8.360 nan 0.000 0.448 95 A N 0.999 123.829 122.820 0.017 0.000 1.940 95 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 95 A C 2.513 180.153 177.584 0.093 0.000 1.176 95 A CA 2.046 54.116 52.037 0.055 0.000 0.631 95 A CB -0.477 18.557 19.000 0.057 0.000 0.814 95 A HN 0.197 nan 8.150 nan 0.000 0.446 96 S N -0.223 115.532 115.700 0.093 0.000 2.357 96 S HA -0.122 4.348 4.470 -0.000 0.000 0.221 96 S C 1.821 176.516 174.600 0.158 0.000 1.031 96 S CA 1.312 59.610 58.200 0.163 0.000 0.982 96 S CB -0.327 63.037 63.200 0.274 0.000 0.853 96 S HN 0.719 nan 8.310 nan 0.000 0.458 97 E N 1.669 121.898 120.200 0.048 0.000 2.110 97 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 97 E C 2.309 178.948 176.600 0.066 0.000 0.988 97 E CA 0.974 57.399 56.400 0.043 0.000 0.804 97 E CB -0.259 29.420 29.700 -0.034 0.000 0.745 97 E HN 0.506 nan 8.360 nan 0.000 0.458 98 A N 1.178 124.037 122.820 0.066 0.000 1.930 98 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 98 A C 2.056 179.696 177.584 0.094 0.000 1.175 98 A CA 1.277 53.355 52.037 0.069 0.000 0.627 98 A CB -0.739 18.297 19.000 0.060 0.000 0.815 98 A HN 0.415 nan 8.150 nan 0.000 0.443 99 Y N 0.355 120.663 120.300 0.014 0.000 2.242 99 Y HA -0.120 4.430 4.550 -0.000 0.000 0.291 99 Y C 1.865 177.755 175.900 -0.017 0.000 1.137 99 Y CA 1.758 59.859 58.100 0.001 0.000 1.181 99 Y CB -0.214 38.248 38.460 0.004 0.000 0.989 99 Y HN 0.211 nan 8.280 nan 0.000 0.527 100 L N -1.178 120.044 121.223 -0.001 0.000 2.005 100 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 100 L C 2.429 179.280 176.870 -0.032 0.000 1.072 100 L CA 1.143 55.918 54.840 -0.107 0.000 0.744 100 L CB -0.897 41.234 42.059 0.120 0.000 0.895 100 L HN 0.081 nan 8.230 nan 0.000 0.433 101 V N 0.528 120.520 119.914 0.130 0.000 2.233 101 V HA -0.427 3.693 4.120 -0.000 0.000 0.252 101 V C 2.780 178.911 176.094 0.061 0.000 1.063 101 V CA 2.240 64.633 62.300 0.156 0.000 1.032 101 V CB -1.131 30.741 31.823 0.081 0.000 0.645 101 V HN 0.557 nan 8.190 nan 0.000 0.446 102 A N -0.614 122.183 122.820 -0.039 0.000 1.908 102 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 102 A C 2.171 179.665 177.584 -0.151 0.000 1.181 102 A CA 2.263 54.253 52.037 -0.078 0.000 0.627 102 A CB -0.622 18.328 19.000 -0.084 0.000 0.818 102 A HN 0.477 nan 8.150 nan 0.000 0.445 103 L N -1.082 119.942 121.223 -0.332 0.000 2.012 103 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 103 L C 2.255 178.943 176.870 -0.303 0.000 1.073 103 L CA 2.013 56.600 54.840 -0.421 0.000 0.748 103 L CB -0.803 40.824 42.059 -0.720 0.000 0.891 103 L HN 0.411 nan 8.230 nan 0.000 0.431 104 F N 0.114 119.992 119.950 -0.121 0.000 2.202 104 F HA -0.240 4.287 4.527 -0.000 0.000 0.301 104 F C 2.340 178.108 175.800 -0.053 0.000 1.082 104 F CA 1.523 59.481 58.000 -0.070 0.000 1.313 104 F CB -0.464 38.504 39.000 -0.054 0.000 1.024 104 F HN 0.226 nan 8.300 nan 0.000 0.495 105 E N 0.361 120.629 120.200 0.113 0.000 2.017 105 E HA -0.219 4.130 4.350 -0.000 0.000 0.193 105 E C 1.800 178.415 176.600 0.025 0.000 0.997 105 E CA 1.549 57.984 56.400 0.057 0.000 0.804 105 E CB -0.298 29.419 29.700 0.028 0.000 0.757 105 E HN 0.307 nan 8.360 nan 0.000 0.448 106 D N 0.170 120.560 120.400 -0.016 0.000 2.149 106 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 106 D C 2.012 178.302 176.300 -0.017 0.000 1.001 106 D CA 1.662 55.642 54.000 -0.033 0.000 0.849 106 D CB -0.652 40.107 40.800 -0.069 0.000 0.939 106 D HN 0.125 nan 8.370 nan 0.000 0.449 107 T N 0.507 115.054 114.554 -0.010 0.000 2.674 107 T HA -0.177 4.173 4.350 -0.000 0.000 0.265 107 T C 1.721 176.454 174.700 0.057 0.000 1.039 107 T CA 1.360 63.472 62.100 0.020 0.000 1.150 107 T CB -0.431 68.464 68.868 0.044 0.000 0.864 107 T HN 0.068 nan 8.240 nan 0.000 0.427 108 N N 0.880 119.629 118.700 0.081 0.000 2.137 108 N HA -0.086 4.654 4.740 -0.000 0.000 0.190 108 N C 1.576 177.115 175.510 0.050 0.000 1.017 108 N CA 0.893 53.982 53.050 0.066 0.000 0.859 108 N CB -0.524 38.001 38.487 0.064 0.000 1.002 108 N HN 0.147 nan 8.380 nan 0.000 0.428 109 L N -0.201 121.045 121.223 0.038 0.000 2.156 109 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 109 L C 2.207 179.105 176.870 0.046 0.000 1.095 109 L CA 0.954 55.814 54.840 0.034 0.000 0.770 109 L CB -0.666 41.399 42.059 0.011 0.000 0.914 109 L HN 0.258 nan 8.230 nan 0.000 0.439 110 C N -1.610 117.712 119.300 0.036 0.000 2.457 110 C HA -0.006 4.454 4.460 -0.000 0.000 0.278 110 C C 2.916 177.960 174.990 0.091 0.000 1.309 110 C CA 0.347 59.397 59.018 0.054 0.000 1.735 110 C CB -1.221 26.532 27.740 0.021 0.000 1.992 110 C HN 0.628 nan 8.230 nan 0.000 0.493 111 A N 1.172 124.033 122.820 0.068 0.000 1.859 111 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 111 A C 1.965 179.588 177.584 0.065 0.000 1.198 111 A CA 1.966 54.039 52.037 0.061 0.000 0.629 111 A CB -0.786 18.244 19.000 0.051 0.000 0.830 111 A HN 0.552 nan 8.150 nan 0.000 0.446 112 I N -1.215 119.394 120.570 0.065 0.000 2.236 112 I HA -0.339 3.831 4.170 -0.000 0.000 0.249 112 I C 2.465 178.629 176.117 0.080 0.000 1.102 112 I CA 1.979 63.315 61.300 0.060 0.000 1.365 112 I CB -0.478 37.555 38.000 0.055 0.000 1.051 112 I HN 0.573 nan 8.210 nan 0.000 0.420 113 H N 0.878 119.953 119.070 0.008 0.000 2.422 113 H HA -0.074 4.481 4.556 -0.000 0.000 0.298 113 H C 1.946 177.278 175.328 0.006 0.000 1.098 113 H CA 1.521 57.572 56.048 0.006 0.000 1.315 113 H CB 0.088 29.853 29.762 0.005 0.000 1.382 113 H HN 0.330 nan 8.280 nan 0.000 0.523 114 A N -0.231 122.605 122.820 0.027 0.000 2.307 114 A HA 0.178 4.498 4.320 -0.000 0.000 0.218 114 A C 0.740 178.305 177.584 -0.032 0.000 1.228 114 A CA 0.363 52.386 52.037 -0.022 0.000 0.857 114 A CB -0.207 18.812 19.000 0.031 0.000 0.897 114 A HN 0.504 nan 8.150 nan 0.000 0.495 115 K N -1.163 119.218 120.400 -0.032 0.000 3.129 115 K HA -0.176 4.143 4.320 -0.000 0.000 0.273 115 K C 0.097 176.694 176.600 -0.005 0.000 1.123 115 K CA 1.047 57.320 56.287 -0.023 0.000 0.800 115 K CB -1.256 31.222 32.500 -0.037 0.000 1.238 115 K HN 0.689 nan 8.250 nan 0.000 0.492 116 R N -0.754 119.751 120.500 0.008 0.000 2.893 116 R HA 0.553 4.892 4.340 -0.000 0.000 0.245 116 R C 1.054 177.364 176.300 0.018 0.000 1.192 116 R CA -0.136 55.971 56.100 0.013 0.000 1.077 116 R CB 1.232 31.543 30.300 0.018 0.000 1.253 116 R HN 0.063 nan 8.270 nan 0.000 0.505 117 V N -3.580 116.344 119.914 0.016 0.000 3.382 117 V HA 0.265 4.385 4.120 -0.000 0.000 0.296 117 V C -0.179 175.925 176.094 0.018 0.000 1.529 117 V CA -0.083 62.227 62.300 0.016 0.000 1.048 117 V CB 1.200 33.029 31.823 0.010 0.000 0.878 117 V HN 0.554 nan 8.190 nan 0.000 0.442 118 T N 4.725 119.291 114.554 0.020 0.000 2.743 118 T HA 0.669 5.019 4.350 -0.000 0.000 0.292 118 T C 0.021 174.741 174.700 0.034 0.000 0.972 118 T CA -0.080 62.033 62.100 0.022 0.000 0.967 118 T CB 1.282 70.161 68.868 0.018 0.000 0.926 118 T HN 0.570 nan 8.240 nan 0.000 0.459 119 I N 1.575 122.170 120.570 0.043 0.000 2.556 119 I HA 0.511 4.681 4.170 -0.000 0.000 0.284 119 I C -0.155 176.000 176.117 0.063 0.000 1.114 119 I CA -0.237 61.103 61.300 0.067 0.000 1.418 119 I CB 0.255 38.321 38.000 0.111 0.000 1.394 119 I HN 0.458 nan 8.210 nan 0.000 0.552 120 M N 6.056 125.690 119.600 0.056 0.000 2.662 120 M HA 0.417 4.897 4.480 -0.000 0.000 0.310 120 M C -1.801 174.527 176.300 0.045 0.000 1.204 120 M CA -1.579 53.749 55.300 0.047 0.000 0.891 120 M CB 2.053 34.673 32.600 0.035 0.000 1.732 120 M HN 0.275 nan 8.290 nan 0.000 0.467 121 P HA -0.237 nan 4.420 nan 0.000 0.217 121 P C 0.607 177.919 177.300 0.020 0.000 1.151 121 P CA 1.633 64.750 63.100 0.029 0.000 0.849 121 P CB -0.075 31.641 31.700 0.026 0.000 0.787 122 K N -1.330 119.083 120.400 0.022 0.000 2.288 122 K HA -0.079 4.241 4.320 -0.000 0.000 0.201 122 K C 1.332 177.942 176.600 0.018 0.000 1.048 122 K CA 1.323 57.621 56.287 0.018 0.000 0.956 122 K CB -0.580 31.932 32.500 0.020 0.000 0.746 122 K HN 0.054 nan 8.250 nan 0.000 0.461 123 D N 1.607 122.021 120.400 0.023 0.000 2.123 123 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 123 D C 2.031 178.330 176.300 -0.001 0.000 0.976 123 D CA 1.046 55.059 54.000 0.021 0.000 0.831 123 D CB -0.068 40.754 40.800 0.037 0.000 0.974 123 D HN 0.274 nan 8.370 nan 0.000 0.469 124 I N 0.917 121.482 120.570 -0.008 0.000 2.226 124 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 124 I C 2.389 178.483 176.117 -0.038 0.000 1.100 124 I CA 1.139 62.411 61.300 -0.048 0.000 1.374 124 I CB -0.273 37.692 38.000 -0.059 0.000 1.057 124 I HN -0.049 nan 8.210 nan 0.000 0.413 125 Q N 0.198 119.989 119.800 -0.015 0.000 2.124 125 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 125 Q C 2.211 178.205 176.000 -0.009 0.000 0.977 125 Q CA 1.308 57.106 55.803 -0.008 0.000 0.850 125 Q CB -0.161 28.578 28.738 0.001 0.000 0.901 125 Q HN 0.352 nan 8.270 nan 0.000 0.429 126 L N 0.560 121.779 121.223 -0.008 0.000 2.027 126 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 126 L C 2.158 179.013 176.870 -0.024 0.000 1.074 126 L CA 1.980 56.813 54.840 -0.011 0.000 0.745 126 L CB -0.976 41.080 42.059 -0.005 0.000 0.898 126 L HN 0.150 nan 8.230 nan 0.000 0.433 127 A N -0.204 122.596 122.820 -0.033 0.000 1.884 127 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 127 A C 2.436 179.997 177.584 -0.039 0.000 1.197 127 A CA 2.335 54.343 52.037 -0.047 0.000 0.637 127 A CB -0.659 18.297 19.000 -0.072 0.000 0.827 127 A HN 0.530 nan 8.150 nan 0.000 0.450 128 R N -1.492 118.989 120.500 -0.030 0.000 2.148 128 R HA -0.046 4.293 4.340 -0.000 0.000 0.223 128 R C 2.491 178.792 176.300 0.001 0.000 1.088 128 R CA 1.251 57.347 56.100 -0.007 0.000 0.985 128 R CB -0.224 30.078 30.300 0.003 0.000 0.880 128 R HN 0.617 nan 8.270 nan 0.000 0.451 129 R N 1.190 121.687 120.500 -0.005 0.000 2.062 129 R HA -0.053 4.286 4.340 -0.000 0.000 0.231 129 R C 2.121 178.418 176.300 -0.006 0.000 1.136 129 R CA 1.312 57.410 56.100 -0.003 0.000 0.948 129 R CB -0.197 30.101 30.300 -0.003 0.000 0.845 129 R HN 0.085 nan 8.270 nan 0.000 0.430 130 I N 0.390 120.951 120.570 -0.014 0.000 2.226 130 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 130 I C 2.459 178.569 176.117 -0.012 0.000 1.100 130 I CA 1.326 62.616 61.300 -0.018 0.000 1.374 130 I CB -0.312 37.669 38.000 -0.031 0.000 1.057 130 I HN 0.167 nan 8.210 nan 0.000 0.413 131 R N 0.752 121.246 120.500 -0.010 0.000 2.211 131 R HA -0.135 4.205 4.340 -0.000 0.000 0.240 131 R C 1.503 177.809 176.300 0.011 0.000 1.144 131 R CA 1.062 57.163 56.100 0.001 0.000 0.992 131 R CB -0.355 29.948 30.300 0.006 0.000 0.869 131 R HN 0.620 nan 8.270 nan 0.000 0.462 132 G N 0.227 109.033 108.800 0.009 0.000 2.141 132 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.242 132 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.242 132 G C 0.296 175.207 174.900 0.018 0.000 0.982 132 G CA 0.406 45.513 45.100 0.011 0.000 0.662 132 G HN 0.468 nan 8.290 nan 0.000 0.527 133 E N -0.802 119.414 120.200 0.026 0.000 2.489 133 E HA 0.180 4.530 4.350 -0.000 0.000 0.193 133 E C 2.306 178.919 176.600 0.022 0.000 1.057 133 E CA 0.116 56.536 56.400 0.033 0.000 0.866 133 E CB 0.156 29.893 29.700 0.063 0.000 0.916 133 E HN 0.309 nan 8.360 nan 0.000 0.500 134 R N -1.094 119.414 120.500 0.015 0.000 2.702 134 R HA 0.397 4.737 4.340 -0.000 0.000 0.223 134 R C -0.067 176.237 176.300 0.007 0.000 0.953 134 R CA 0.707 56.813 56.100 0.010 0.000 1.068 134 R CB 1.377 31.682 30.300 0.009 0.000 1.600 134 R HN 0.044 nan 8.270 nan 0.000 0.602 135 A N 0.000 122.823 122.820 0.006 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.039 52.037 0.004 0.000 0.836 135 A CB 0.000 19.002 19.000 0.003 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486