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 3i9c_1_U DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE CG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.329 176.300 0.048 0.000 0.893 2 R CA 0.000 56.120 56.100 0.033 0.000 0.921 2 R CB 0.000 30.314 30.300 0.024 0.000 0.687 3 V N 2.176 122.131 119.914 0.069 0.000 4.511 3 V HA -0.289 3.831 4.120 -0.000 0.000 0.437 3 V C 0.369 176.533 176.094 0.117 0.000 0.684 3 V CA 1.051 63.420 62.300 0.116 0.000 1.739 3 V CB -0.873 31.018 31.823 0.113 0.000 2.089 3 V HN 0.397 nan 8.190 nan 0.000 0.487 4 K N 5.001 125.491 120.400 0.150 0.000 2.130 4 K HA 0.855 5.175 4.320 -0.000 0.000 0.268 4 K C -0.137 176.575 176.600 0.186 0.000 0.983 4 K CA -0.599 55.766 56.287 0.129 0.000 0.893 4 K CB 2.115 34.677 32.500 0.103 0.000 1.066 4 K HN 0.706 nan 8.250 nan 0.000 0.450 5 M N 1.298 120.964 119.600 0.111 0.000 2.618 5 M HA 0.182 4.662 4.480 -0.000 0.000 0.281 5 M C -0.499 175.880 176.300 0.131 0.000 1.267 5 M CA -0.710 54.653 55.300 0.105 0.000 0.845 5 M CB 2.109 34.653 32.600 -0.093 0.000 1.732 5 M HN 0.626 nan 8.290 nan 0.000 0.461 6 H N 1.208 120.266 119.070 -0.021 0.000 2.452 6 H HA 0.614 5.170 4.556 -0.000 0.000 0.240 6 H C -1.426 173.885 175.328 -0.029 0.000 1.498 6 H CA -0.522 55.519 56.048 -0.011 0.000 1.142 6 H CB -0.837 28.933 29.762 0.013 0.000 1.599 6 H HN 0.395 nan 8.280 nan 0.000 0.527 7 V N -2.076 117.729 119.914 -0.182 0.000 3.175 7 V HA 0.459 4.579 4.120 -0.000 0.000 0.264 7 V C -1.218 174.802 176.094 -0.123 0.000 1.816 7 V CA -1.231 60.955 62.300 -0.190 0.000 0.989 7 V CB 2.148 33.790 31.823 -0.301 0.000 1.332 7 V HN 0.339 nan 8.190 nan 0.000 0.466 8 K N -0.087 120.257 120.400 -0.093 0.000 2.234 8 K HA 0.589 4.909 4.320 -0.000 0.000 0.263 8 K C 0.082 176.647 176.600 -0.059 0.000 1.006 8 K CA -1.007 55.240 56.287 -0.068 0.000 0.854 8 K CB 1.340 33.813 32.500 -0.045 0.000 1.497 8 K HN 0.530 nan 8.250 nan 0.000 0.417 9 K N 0.883 121.256 120.400 -0.044 0.000 1.965 9 K HA -0.116 4.204 4.320 -0.000 0.000 0.218 9 K C 2.064 178.645 176.600 -0.032 0.000 1.048 9 K CA 2.213 58.478 56.287 -0.036 0.000 0.960 9 K CB -0.977 31.507 32.500 -0.027 0.000 0.732 9 K HN 0.900 nan 8.250 nan 0.000 0.444 10 G N 2.687 111.471 108.800 -0.026 0.000 2.513 10 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 10 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 10 G C 0.271 175.157 174.900 -0.023 0.000 1.160 10 G CA 0.678 45.766 45.100 -0.021 0.000 0.767 10 G HN 0.362 nan 8.290 nan 0.000 0.571 11 D N 0.767 121.149 120.400 -0.029 0.000 2.795 11 D HA 0.027 4.667 4.640 -0.000 0.000 0.221 11 D C 0.592 176.874 176.300 -0.029 0.000 1.108 11 D CA 0.861 54.842 54.000 -0.031 0.000 0.832 11 D CB 0.484 41.256 40.800 -0.046 0.000 1.183 11 D HN 0.058 nan 8.370 nan 0.000 0.503 12 T N 0.570 115.111 114.554 -0.021 0.000 2.936 12 T HA 0.607 4.957 4.350 -0.000 0.000 0.282 12 T C -0.264 174.425 174.700 -0.018 0.000 1.003 12 T CA -0.635 61.455 62.100 -0.016 0.000 1.005 12 T CB 1.813 70.676 68.868 -0.008 0.000 1.097 12 T HN 0.267 nan 8.240 nan 0.000 0.532 13 V N 2.118 122.024 119.914 -0.013 0.000 3.022 13 V HA 0.457 4.577 4.120 -0.000 0.000 0.272 13 V C -1.395 174.699 176.094 0.000 0.000 1.584 13 V CA -1.011 61.283 62.300 -0.010 0.000 0.974 13 V CB 1.360 33.164 31.823 -0.032 0.000 1.219 13 V HN 0.937 nan 8.190 nan 0.000 0.450 14 L N 5.564 126.793 121.223 0.010 0.000 2.468 14 L HA 0.889 5.229 4.340 -0.000 0.000 0.254 14 L C -0.815 176.068 176.870 0.022 0.000 1.171 14 L CA -0.304 54.547 54.840 0.017 0.000 0.809 14 L CB 1.762 43.832 42.059 0.020 0.000 1.155 14 L HN 0.507 nan 8.230 nan 0.000 0.473 15 V N 3.318 123.250 119.914 0.030 0.000 2.257 15 V HA 0.386 4.506 4.120 -0.000 0.000 0.269 15 V C 1.048 177.164 176.094 0.037 0.000 1.040 15 V CA 0.359 62.680 62.300 0.035 0.000 0.813 15 V CB 0.031 31.884 31.823 0.051 0.000 1.065 15 V HN 1.068 nan 8.190 nan 0.000 0.457 16 A N 4.542 127.381 122.820 0.031 0.000 1.819 16 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 16 A C 2.178 179.777 177.584 0.026 0.000 1.226 16 A CA 1.660 53.712 52.037 0.026 0.000 0.608 16 A CB -0.809 18.205 19.000 0.023 0.000 0.877 16 A HN 1.309 nan 8.150 nan 0.000 0.452 17 S N -1.052 114.659 115.700 0.018 0.000 3.827 17 S HA -0.019 4.451 4.470 -0.000 0.000 0.538 17 S C 1.148 175.762 174.600 0.023 0.000 0.916 17 S CA 2.226 60.433 58.200 0.012 0.000 3.392 17 S CB -1.593 61.612 63.200 0.008 0.000 2.356 17 S HN 2.136 nan 8.310 nan 0.000 0.507 18 G N -1.280 107.541 108.800 0.035 0.000 3.003 18 G HA2 0.610 4.570 3.960 -0.000 0.000 0.243 18 G HA3 0.610 4.570 3.960 -0.000 0.000 0.243 18 G C -0.298 174.651 174.900 0.080 0.000 1.176 18 G CA 0.094 45.223 45.100 0.048 0.000 0.812 18 G HN 0.909 nan 8.290 nan 0.000 0.584 19 K N -1.541 118.919 120.400 0.100 0.000 1.791 19 K HA -0.281 4.039 4.320 -0.000 0.000 0.140 19 K C -0.104 176.666 176.600 0.283 0.000 1.312 19 K CA 1.700 58.097 56.287 0.184 0.000 0.382 19 K CB -1.300 31.274 32.500 0.123 0.000 0.635 19 K HN 0.296 nan 8.250 nan 0.000 0.838 20 Y N 2.942 123.248 120.300 0.011 0.000 2.529 20 Y HA 0.054 4.604 4.550 -0.000 0.000 0.342 20 Y C 0.926 176.830 175.900 0.007 0.000 1.249 20 Y CA -0.167 57.938 58.100 0.008 0.000 1.810 20 Y CB -0.601 37.864 38.460 0.008 0.000 1.653 20 Y HN 0.242 nan 8.280 nan 0.000 0.451 21 K N 2.533 123.009 120.400 0.128 0.000 3.119 21 K HA 0.002 4.322 4.320 -0.000 0.000 0.225 21 K C 0.638 177.275 176.600 0.062 0.000 0.754 21 K CA 0.779 57.111 56.287 0.074 0.000 1.061 21 K CB -1.292 31.232 32.500 0.040 0.000 0.948 21 K HN 0.789 nan 8.250 nan 0.000 0.306 22 G N 2.212 111.061 108.800 0.081 0.000 2.515 22 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.208 22 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.208 22 G C -0.100 174.830 174.900 0.050 0.000 0.737 22 G CA 0.287 45.424 45.100 0.061 0.000 0.987 22 G HN 0.582 nan 8.290 nan 0.000 0.307 23 R N 0.047 120.583 120.500 0.060 0.000 1.832 23 R HA 0.778 5.118 4.340 -0.000 0.000 0.134 23 R C 0.096 176.416 176.300 0.033 0.000 0.929 23 R CA -0.342 55.782 56.100 0.041 0.000 1.715 23 R CB 0.524 30.855 30.300 0.051 0.000 1.392 23 R HN 0.486 nan 8.270 nan 0.000 0.655 24 V N -0.361 119.569 119.914 0.027 0.000 2.852 24 V HA 0.570 4.690 4.120 -0.000 0.000 0.300 24 V C -0.609 175.495 176.094 0.016 0.000 1.205 24 V CA -0.717 61.594 62.300 0.018 0.000 0.940 24 V CB 1.909 33.740 31.823 0.013 0.000 1.047 24 V HN 0.951 nan 8.190 nan 0.000 0.429 25 G N 2.683 111.489 108.800 0.011 0.000 2.684 25 G HA2 0.629 4.589 3.960 -0.000 0.000 0.290 25 G HA3 0.629 4.589 3.960 -0.000 0.000 0.290 25 G C -1.515 173.383 174.900 -0.003 0.000 1.425 25 G CA -0.780 44.324 45.100 0.007 0.000 0.822 25 G HN 0.657 nan 8.290 nan 0.000 0.482 26 K N -1.173 119.224 120.400 -0.006 0.000 2.118 26 K HA 0.622 4.942 4.320 -0.000 0.000 0.240 26 K C 0.103 176.692 176.600 -0.019 0.000 1.035 26 K CA -0.406 55.874 56.287 -0.013 0.000 0.899 26 K CB 1.186 33.679 32.500 -0.011 0.000 1.085 26 K HN 0.574 nan 8.250 nan 0.000 0.498 27 V N -0.033 119.864 119.914 -0.027 0.000 2.540 27 V HA 0.571 4.691 4.120 -0.000 0.000 0.302 27 V C -0.976 175.098 176.094 -0.033 0.000 1.035 27 V CA -0.963 61.316 62.300 -0.035 0.000 0.873 27 V CB 1.369 33.159 31.823 -0.054 0.000 0.992 27 V HN 0.645 nan 8.190 nan 0.000 0.428 28 K N 2.687 123.069 120.400 -0.030 0.000 2.207 28 K HA 0.627 4.947 4.320 -0.000 0.000 0.255 28 K C -0.440 176.140 176.600 -0.032 0.000 0.941 28 K CA -0.132 56.139 56.287 -0.026 0.000 0.825 28 K CB 1.394 33.883 32.500 -0.018 0.000 1.119 28 K HN 1.044 nan 8.250 nan 0.000 0.430 29 E N 1.285 121.466 120.200 -0.031 0.000 7.619 29 E HA -0.183 4.167 4.350 -0.000 0.000 0.464 29 E C -0.580 175.990 176.600 -0.050 0.000 0.419 29 E CA 0.870 57.249 56.400 -0.035 0.000 0.751 29 E CB -0.211 29.473 29.700 -0.028 0.000 0.967 29 E HN 0.353 nan 8.360 nan 0.000 0.328 30 V N 4.416 124.297 119.914 -0.056 0.000 2.840 30 V HA 0.214 4.334 4.120 -0.000 0.000 0.234 30 V C 0.870 176.914 176.094 -0.083 0.000 1.159 30 V CA 0.626 62.877 62.300 -0.082 0.000 1.194 30 V CB -0.317 31.453 31.823 -0.089 0.000 0.971 30 V HN 0.808 nan 8.190 nan 0.000 0.494 31 L N 1.480 122.666 121.223 -0.061 0.000 3.386 31 L HA -0.128 4.212 4.340 -0.000 0.000 0.686 31 L C -1.402 175.432 176.870 -0.060 0.000 1.220 31 L CA -0.126 54.685 54.840 -0.048 0.000 1.165 31 L CB -1.496 40.538 42.059 -0.041 0.000 1.730 31 L HN 0.270 nan 8.230 nan 0.000 0.889 32 P HA -0.230 nan 4.420 nan 0.000 0.212 32 P C 1.507 178.831 177.300 0.038 0.000 1.180 32 P CA 1.626 64.701 63.100 -0.042 0.000 0.906 32 P CB -0.075 31.615 31.700 -0.016 0.000 0.782 33 K N 0.382 120.805 120.400 0.038 0.000 2.366 33 K HA -0.158 4.162 4.320 -0.000 0.000 0.202 33 K C 1.252 177.885 176.600 0.055 0.000 1.045 33 K CA 1.600 57.918 56.287 0.052 0.000 0.934 33 K CB -0.679 31.836 32.500 0.026 0.000 0.746 33 K HN 0.150 nan 8.250 nan 0.000 0.470 34 K N -0.368 120.056 120.400 0.041 0.000 2.360 34 K HA 0.026 4.346 4.320 -0.000 0.000 0.196 34 K C -0.313 176.324 176.600 0.061 0.000 1.049 34 K CA -0.339 55.963 56.287 0.026 0.000 1.049 34 K CB -0.359 32.137 32.500 -0.007 0.000 0.881 34 K HN 0.212 nan 8.250 nan 0.000 0.542 35 Y N 0.949 121.215 120.300 -0.056 0.000 2.987 35 Y HA -0.269 4.281 4.550 -0.000 0.000 0.177 35 Y C -0.553 175.311 175.900 -0.060 0.000 1.560 35 Y CA 0.486 58.563 58.100 -0.038 0.000 0.893 35 Y CB -0.998 37.439 38.460 -0.038 0.000 1.372 35 Y HN 0.215 nan 8.280 nan 0.000 0.397 36 A N 1.460 124.244 122.820 -0.060 0.000 2.534 36 A HA 0.625 4.945 4.320 -0.000 0.000 0.300 36 A C -0.766 176.786 177.584 -0.053 0.000 1.054 36 A CA -0.378 51.654 52.037 -0.008 0.000 0.858 36 A CB 0.138 19.130 19.000 -0.013 0.000 1.333 36 A HN 1.216 nan 8.150 nan 0.000 0.391 37 V N 0.920 120.801 119.914 -0.055 0.000 3.193 37 V HA 0.937 5.057 4.120 -0.000 0.000 0.320 37 V C 0.211 176.277 176.094 -0.048 0.000 1.112 37 V CA -0.610 61.647 62.300 -0.071 0.000 1.026 37 V CB 1.665 33.425 31.823 -0.105 0.000 1.128 37 V HN 1.554 nan 8.190 nan 0.000 0.452 38 I N 1.225 121.767 120.570 -0.048 0.000 2.608 38 I HA 0.929 5.099 4.170 -0.000 0.000 0.295 38 I C -0.496 175.600 176.117 -0.035 0.000 1.049 38 I CA -0.783 60.493 61.300 -0.040 0.000 1.063 38 I CB 2.001 39.979 38.000 -0.035 0.000 1.248 38 I HN 0.890 nan 8.210 nan 0.000 0.424 39 V N 2.123 122.019 119.914 -0.029 0.000 3.069 39 V HA 0.593 4.713 4.120 -0.000 0.000 0.312 39 V C 0.129 176.222 176.094 -0.001 0.000 1.369 39 V CA -0.442 61.850 62.300 -0.014 0.000 1.047 39 V CB 1.578 33.395 31.823 -0.009 0.000 1.098 39 V HN 0.784 nan 8.190 nan 0.000 0.473 40 E N 1.170 121.382 120.200 0.019 0.000 2.461 40 E HA 0.298 4.648 4.350 -0.000 0.000 0.196 40 E C 0.967 177.622 176.600 0.093 0.000 1.129 40 E CA 0.843 57.269 56.400 0.043 0.000 0.902 40 E CB -0.631 29.094 29.700 0.040 0.000 0.963 40 E HN 0.871 nan 8.360 nan 0.000 0.503 41 G N -0.137 108.706 108.800 0.070 0.000 3.152 41 G HA2 0.042 4.002 3.960 -0.000 0.000 0.157 41 G HA3 0.042 4.002 3.960 -0.000 0.000 0.157 41 G C 0.175 175.023 174.900 -0.085 0.000 1.786 41 G CA -0.406 44.772 45.100 0.130 0.000 1.055 41 G HN 0.189 nan 8.290 nan 0.000 0.528 42 V N 1.847 121.339 119.914 -0.704 0.000 3.083 42 V HA 0.162 4.282 4.120 -0.000 0.000 0.303 42 V C 0.664 176.638 176.094 -0.201 0.000 1.151 42 V CA 1.868 63.722 62.300 -0.744 0.000 1.275 42 V CB 0.707 32.154 31.823 -0.627 0.000 0.950 42 V HN 1.070 nan 8.190 nan 0.000 0.506 43 N N 2.666 121.316 118.700 -0.083 0.000 3.664 43 N HA -0.001 4.739 4.740 -0.000 0.000 0.129 43 N C -0.174 175.356 175.510 0.033 0.000 0.945 43 N CA -0.431 52.614 53.050 -0.009 0.000 3.053 43 N CB -0.844 37.653 38.487 0.017 0.000 1.250 43 N HN 0.574 nan 8.380 nan 0.000 0.800 44 I N 1.539 122.133 120.570 0.039 0.000 3.185 44 I HA -0.112 4.058 4.170 -0.000 0.000 0.300 44 I C 0.864 177.012 176.117 0.052 0.000 1.245 44 I CA -0.048 61.290 61.300 0.063 0.000 1.413 44 I CB 0.710 38.748 38.000 0.063 0.000 1.324 44 I HN 0.156 nan 8.210 nan 0.000 0.588 45 V N 4.316 124.259 119.914 0.050 0.000 2.382 45 V HA 0.110 4.230 4.120 -0.000 0.000 0.250 45 V C 0.310 176.479 176.094 0.125 0.000 1.069 45 V CA -0.502 61.831 62.300 0.055 0.000 1.130 45 V CB -1.138 30.670 31.823 -0.026 0.000 1.165 45 V HN 0.589 nan 8.190 nan 0.000 0.483 46 K N 4.016 124.481 120.400 0.108 0.000 2.402 46 K HA 0.095 4.415 4.320 -0.000 0.000 0.279 46 K C 0.234 176.923 176.600 0.148 0.000 1.082 46 K CA 0.469 56.819 56.287 0.105 0.000 1.080 46 K CB 0.184 32.726 32.500 0.069 0.000 0.899 46 K HN 0.637 nan 8.250 nan 0.000 0.469 47 K N 2.527 123.003 120.400 0.127 0.000 2.150 47 K HA 0.142 4.462 4.320 -0.000 0.000 0.261 47 K C -0.421 176.178 176.600 -0.001 0.000 1.127 47 K CA -0.213 56.116 56.287 0.069 0.000 0.989 47 K CB 0.751 33.274 32.500 0.039 0.000 1.475 47 K HN 0.566 nan 8.250 nan 0.000 0.391 48 A N 3.276 126.096 122.820 -0.001 0.000 2.969 48 A HA 0.160 4.480 4.320 -0.000 0.000 0.328 48 A C 1.385 178.939 177.584 -0.050 0.000 1.355 48 A CA -0.565 51.463 52.037 -0.016 0.000 1.018 48 A CB -0.180 18.823 19.000 0.005 0.000 1.159 48 A HN 0.525 nan 8.150 nan 0.000 0.505 49 V N 1.274 121.138 119.914 -0.084 0.000 2.406 49 V HA -0.384 3.736 4.120 -0.000 0.000 0.243 49 V C 1.679 177.719 176.094 -0.091 0.000 1.103 49 V CA 2.365 64.600 62.300 -0.109 0.000 1.094 49 V CB -1.080 30.695 31.823 -0.080 0.000 0.922 49 V HN 0.944 nan 8.190 nan 0.000 0.467 50 R N -0.062 120.403 120.500 -0.059 0.000 4.662 50 R HA -0.076 4.264 4.340 -0.000 0.000 0.189 50 R C 0.398 176.672 176.300 -0.043 0.000 0.345 50 R CA 0.897 56.968 56.100 -0.047 0.000 0.933 50 R CB -0.602 29.675 30.300 -0.038 0.000 0.923 50 R HN 0.367 nan 8.270 nan 0.000 0.272 51 V N 2.109 121.995 119.914 -0.046 0.000 3.337 51 V HA 0.099 4.219 4.120 -0.000 0.000 0.343 51 V C 0.121 176.205 176.094 -0.018 0.000 1.302 51 V CA 1.226 63.506 62.300 -0.032 0.000 1.268 51 V CB -0.254 31.544 31.823 -0.043 0.000 1.185 51 V HN 0.856 nan 8.190 nan 0.000 0.447 52 S N -1.907 113.777 115.700 -0.027 0.000 2.663 52 S HA 0.299 4.769 4.470 -0.000 0.000 0.215 52 S C -2.249 172.312 174.600 -0.065 0.000 0.758 52 S CA -0.600 57.581 58.200 -0.032 0.000 0.967 52 S CB -0.116 63.068 63.200 -0.027 0.000 1.586 52 S HN 0.417 nan 8.310 nan 0.000 0.506 53 P HA 0.228 nan 4.420 nan 0.000 0.330 53 P C -0.132 177.010 177.300 -0.262 0.000 1.377 53 P CA -0.140 62.871 63.100 -0.147 0.000 0.793 53 P CB 0.300 31.918 31.700 -0.137 0.000 1.813 54 K N 0.395 120.508 120.400 -0.479 0.000 2.436 54 K HA 0.023 4.343 4.320 -0.000 0.000 0.275 54 K C -0.283 175.661 176.600 -1.094 0.000 0.999 54 K CA 0.454 56.199 56.287 -0.903 0.000 0.980 54 K CB -0.894 30.752 32.500 -1.424 0.000 0.919 54 K HN 0.510 nan 8.250 nan 0.000 0.484 55 Y N -1.162 119.142 120.300 0.006 0.000 2.852 55 Y HA -0.184 4.366 4.550 -0.000 0.000 0.103 55 Y C -1.861 174.045 175.900 0.010 0.000 1.903 55 Y CA -0.894 57.211 58.100 0.008 0.000 1.090 55 Y CB -2.026 36.440 38.460 0.010 0.000 1.730 55 Y HN 0.560 nan 8.280 nan 0.000 0.315 56 P HA -0.134 nan 4.420 nan 0.000 0.261 56 P C -0.018 177.313 177.300 0.051 0.000 1.140 56 P CA 1.124 64.241 63.100 0.029 0.000 0.757 56 P CB 0.656 32.376 31.700 0.032 0.000 0.735 57 Q N 0.835 120.652 119.800 0.029 0.000 2.804 57 Q HA 0.032 4.372 4.340 -0.000 0.000 0.164 57 Q C 0.069 176.107 176.000 0.063 0.000 1.455 57 Q CA 0.845 56.675 55.803 0.044 0.000 0.430 57 Q CB -1.457 27.318 28.738 0.062 0.000 0.615 57 Q HN 0.885 nan 8.270 nan 0.000 0.320 58 G N 1.753 110.582 108.800 0.047 0.000 5.302 58 G HA2 0.478 4.438 3.960 -0.000 0.000 0.223 58 G HA3 0.478 4.438 3.960 -0.000 0.000 0.223 58 G C 0.424 175.357 174.900 0.056 0.000 0.832 58 G CA 0.384 45.520 45.100 0.061 0.000 0.714 58 G HN 0.748 nan 8.290 nan 0.000 0.444 59 G N 1.144 109.983 108.800 0.065 0.000 2.751 59 G HA2 0.300 4.260 3.960 -0.000 0.000 0.142 59 G HA3 0.300 4.260 3.960 -0.000 0.000 0.142 59 G C 0.588 175.587 174.900 0.164 0.000 1.783 59 G CA -0.371 44.744 45.100 0.024 0.000 1.018 59 G HN 0.642 nan 8.290 nan 0.000 0.474 60 F N 0.167 120.126 119.950 0.015 0.000 2.462 60 F HA 0.524 5.051 4.527 -0.000 0.000 0.354 60 F C 0.508 176.320 175.800 0.020 0.000 1.192 60 F CA -1.419 56.591 58.000 0.016 0.000 1.173 60 F CB 0.186 39.195 39.000 0.015 0.000 1.402 60 F HN -0.073 nan 8.300 nan 0.000 0.595 61 I N 3.001 123.688 120.570 0.195 0.000 3.627 61 I HA -0.022 4.148 4.170 -0.000 0.000 0.221 61 I C 1.247 177.393 176.117 0.048 0.000 1.024 61 I CA 1.126 62.481 61.300 0.092 0.000 1.456 61 I CB -0.199 37.851 38.000 0.084 0.000 1.325 61 I HN 0.754 nan 8.210 nan 0.000 0.426 62 E N -1.323 118.908 120.200 0.051 0.000 2.384 62 E HA 0.103 4.453 4.350 -0.000 0.000 0.274 62 E C 0.035 176.656 176.600 0.035 0.000 1.095 62 E CA -0.201 56.220 56.400 0.037 0.000 1.979 62 E CB -0.342 29.370 29.700 0.020 0.000 2.946 62 E HN 0.035 nan 8.360 nan 0.000 1.059 63 K N 2.292 122.709 120.400 0.029 0.000 6.362 63 K HA -0.212 4.108 4.320 -0.000 0.000 0.680 63 K C -1.208 175.399 176.600 0.012 0.000 2.319 63 K CA 1.228 57.528 56.287 0.022 0.000 1.675 63 K CB -0.517 31.998 32.500 0.024 0.000 1.858 63 K HN 0.351 nan 8.250 nan 0.000 0.286 64 E N 2.667 122.871 120.200 0.007 0.000 2.498 64 E HA 0.135 4.485 4.350 -0.000 0.000 0.252 64 E C 0.080 176.670 176.600 -0.018 0.000 1.025 64 E CA 0.511 56.908 56.400 -0.005 0.000 0.938 64 E CB 0.368 30.066 29.700 -0.004 0.000 0.947 64 E HN 0.551 nan 8.360 nan 0.000 0.478 65 A N 5.498 128.297 122.820 -0.036 0.000 2.310 65 A HA 0.424 4.744 4.320 -0.000 0.000 0.299 65 A C -2.237 175.314 177.584 -0.055 0.000 1.147 65 A CA -1.739 50.273 52.037 -0.041 0.000 0.818 65 A CB 0.430 19.403 19.000 -0.045 0.000 1.096 65 A HN 0.341 nan 8.150 nan 0.000 0.495 66 P HA 0.198 nan 4.420 nan 0.000 0.266 66 P C -0.814 176.465 177.300 -0.036 0.000 1.193 66 P CA 0.186 63.264 63.100 -0.036 0.000 0.770 66 P CB 0.335 32.018 31.700 -0.028 0.000 0.836 67 L N 3.018 124.229 121.223 -0.020 0.000 2.381 67 L HA 0.433 4.773 4.340 -0.000 0.000 0.268 67 L C -0.541 176.380 176.870 0.086 0.000 0.997 67 L CA -1.001 53.844 54.840 0.009 0.000 0.818 67 L CB 1.155 43.202 42.059 -0.020 0.000 1.310 67 L HN 0.357 nan 8.230 nan 0.000 0.416 68 H N 3.785 122.861 119.070 0.009 0.000 3.107 68 H HA 0.135 4.691 4.556 -0.000 0.000 0.301 68 H C 1.164 176.537 175.328 0.076 0.000 0.981 68 H CA 0.691 56.774 56.048 0.058 0.000 1.443 68 H CB 1.048 30.853 29.762 0.071 0.000 1.479 68 H HN 0.847 nan 8.280 nan 0.000 0.564 69 A N 3.989 127.139 122.820 0.550 0.000 1.954 69 A HA -0.284 4.036 4.320 -0.000 0.000 0.222 69 A C 2.302 180.055 177.584 0.282 0.000 1.199 69 A CA 2.416 54.606 52.037 0.255 0.000 0.657 69 A CB -0.917 18.041 19.000 -0.069 0.000 0.823 69 A HN 0.785 nan 8.150 nan 0.000 0.463 70 S N -1.192 114.637 115.700 0.215 0.000 2.720 70 S HA 0.095 4.565 4.470 -0.000 0.000 0.222 70 S C 1.075 175.671 174.600 -0.008 0.000 0.958 70 S CA 0.575 58.828 58.200 0.089 0.000 0.943 70 S CB -0.009 63.140 63.200 -0.086 0.000 0.779 70 S HN 0.563 nan 8.310 nan 0.000 0.526 71 K N 1.276 121.675 120.400 -0.001 0.000 2.374 71 K HA 0.195 4.515 4.320 -0.000 0.000 0.196 71 K C 1.479 178.101 176.600 0.036 0.000 1.023 71 K CA 0.488 56.775 56.287 0.001 0.000 1.103 71 K CB 0.208 32.709 32.500 0.002 0.000 0.848 71 K HN 0.510 nan 8.250 nan 0.000 0.528 72 V N -1.010 118.943 119.914 0.064 0.000 2.801 72 V HA 0.286 4.406 4.120 -0.000 0.000 0.145 72 V C 0.146 176.280 176.094 0.067 0.000 1.059 72 V CA -0.419 61.902 62.300 0.036 0.000 1.425 72 V CB -0.428 31.364 31.823 -0.051 0.000 0.956 72 V HN 0.286 nan 8.190 nan 0.000 0.425 73 R N -0.220 120.331 120.500 0.084 0.000 1.490 73 R HA -0.013 4.327 4.340 -0.000 0.000 0.422 73 R C -2.814 173.516 176.300 0.050 0.000 1.172 73 R CA 0.020 56.181 56.100 0.101 0.000 0.585 73 R CB -1.667 28.676 30.300 0.071 0.000 2.337 73 R HN 0.667 nan 8.270 nan 0.000 0.522 74 P HA 0.293 nan 4.420 nan 0.000 0.281 74 P C -0.155 177.157 177.300 0.021 0.000 1.274 74 P CA -0.009 63.104 63.100 0.021 0.000 0.794 74 P CB 0.909 32.627 31.700 0.030 0.000 1.201 75 I N -2.876 117.702 120.570 0.013 0.000 2.608 75 I HA 0.289 4.459 4.170 -0.000 0.000 0.303 75 I C -2.095 174.026 176.117 0.007 0.000 1.865 75 I CA -0.265 61.042 61.300 0.011 0.000 0.936 75 I CB 1.213 39.219 38.000 0.010 0.000 1.476 75 I HN 0.574 nan 8.210 nan 0.000 0.610 76 C N 5.402 124.706 119.300 0.007 0.000 3.268 76 C HA 0.394 4.854 4.460 -0.000 0.000 0.374 76 C C -2.553 172.440 174.990 0.005 0.000 1.126 76 C CA -0.086 58.935 59.018 0.005 0.000 1.162 76 C CB 1.697 29.440 27.740 0.005 0.000 1.503 76 C HN 0.798 nan 8.230 nan 0.000 0.538 77 P HA -0.015 nan 4.420 nan 0.000 0.016 77 P C 0.032 177.335 177.300 0.005 0.000 0.489 77 P CA 2.251 65.354 63.100 0.005 0.000 1.034 77 P CB -0.547 31.156 31.700 0.005 0.000 1.902 78 A N -0.870 121.953 122.820 0.005 0.000 3.848 78 A HA 0.152 4.472 4.320 -0.000 0.000 0.155 78 A C -0.998 176.590 177.584 0.006 0.000 1.264 78 A CA 0.175 52.215 52.037 0.005 0.000 1.164 78 A CB -0.311 18.692 19.000 0.006 0.000 1.112 78 A HN 0.254 nan 8.150 nan 0.000 0.539 79 C N 1.251 120.556 119.300 0.007 0.000 3.418 79 C HA 0.635 5.095 4.460 -0.000 0.000 0.238 79 C C 0.656 175.653 174.990 0.012 0.000 1.205 79 C CA 0.428 59.451 59.018 0.009 0.000 1.376 79 C CB -0.600 27.145 27.740 0.008 0.000 1.826 79 C HN 2.624 nan 8.230 nan 0.000 0.513 80 G N 3.943 112.751 108.800 0.013 0.000 3.129 80 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.304 80 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.304 80 G C -0.889 174.023 174.900 0.020 0.000 0.679 80 G CA 0.114 45.226 45.100 0.019 0.000 0.812 80 G HN 0.716 nan 8.290 nan 0.000 0.409 81 K N 2.666 123.080 120.400 0.023 0.000 2.607 81 K HA 0.457 4.777 4.320 -0.000 0.000 0.287 81 K C -2.654 173.960 176.600 0.024 0.000 0.996 81 K CA -1.947 54.352 56.287 0.020 0.000 0.876 81 K CB 2.086 34.594 32.500 0.013 0.000 1.496 81 K HN 0.316 nan 8.250 nan 0.000 0.415 82 P HA -0.134 nan 4.420 nan 0.000 0.266 82 P C -0.895 176.415 177.300 0.017 0.000 1.162 82 P CA 0.591 63.699 63.100 0.013 0.000 0.758 82 P CB 0.175 31.875 31.700 0.000 0.000 0.774 83 T N 3.632 118.199 114.554 0.022 0.000 2.863 83 T HA 0.113 4.463 4.350 -0.000 0.000 0.299 83 T C 1.299 176.005 174.700 0.011 0.000 0.973 83 T CA -0.199 61.916 62.100 0.024 0.000 0.994 83 T CB 0.170 69.063 68.868 0.042 0.000 0.961 83 T HN 0.302 nan 8.240 nan 0.000 0.552 84 R N 3.039 123.543 120.500 0.006 0.000 2.115 84 R HA 0.012 4.352 4.340 -0.000 0.000 0.230 84 R C 0.194 176.492 176.300 -0.003 0.000 1.111 84 R CA 0.528 56.628 56.100 0.000 0.000 0.976 84 R CB -0.689 29.610 30.300 -0.002 0.000 0.870 84 R HN 0.512 nan 8.270 nan 0.000 0.445 85 V N 0.719 120.631 119.914 -0.004 0.000 3.708 85 V HA -0.273 3.847 4.120 -0.000 0.000 0.505 85 V C -0.591 175.491 176.094 -0.021 0.000 0.682 85 V CA 1.279 63.573 62.300 -0.011 0.000 2.034 85 V CB -0.679 31.140 31.823 -0.005 0.000 2.447 85 V HN 0.420 nan 8.190 nan 0.000 0.509 86 R N 3.624 124.104 120.500 -0.034 0.000 2.621 86 R HA 0.713 5.053 4.340 -0.000 0.000 0.284 86 R C -0.511 175.740 176.300 -0.080 0.000 0.998 86 R CA -0.822 55.249 56.100 -0.049 0.000 0.895 86 R CB 2.137 32.411 30.300 -0.044 0.000 1.195 86 R HN 0.843 nan 8.270 nan 0.000 0.450 87 K N 1.692 122.033 120.400 -0.097 0.000 2.259 87 K HA 0.634 4.954 4.320 -0.000 0.000 0.252 87 K C -0.837 175.629 176.600 -0.223 0.000 0.936 87 K CA -1.033 55.166 56.287 -0.148 0.000 0.810 87 K CB 1.839 34.275 32.500 -0.107 0.000 1.143 87 K HN 0.072 nan 8.250 nan 0.000 0.427 88 K N 3.543 123.686 120.400 -0.428 0.000 2.541 88 K HA 0.203 4.523 4.320 -0.000 0.000 0.250 88 K C -0.121 175.720 176.600 -1.265 0.000 0.950 88 K CA -0.786 55.067 56.287 -0.723 0.000 0.805 88 K CB 0.779 32.785 32.500 -0.825 0.000 1.166 88 K HN 0.859 nan 8.250 nan 0.000 0.430 89 F N -0.524 119.428 119.950 0.003 0.000 2.977 89 F HA -0.447 4.080 4.527 -0.000 0.000 0.358 89 F C -0.043 175.759 175.800 0.003 0.000 0.666 89 F CA 1.116 59.118 58.000 0.003 0.000 0.866 89 F CB -1.255 37.747 39.000 0.003 0.000 1.450 89 F HN 0.393 nan 8.300 nan 0.000 0.305 90 L N -1.638 119.544 121.223 -0.069 0.000 3.620 90 L HA 0.435 4.775 4.340 -0.000 0.000 0.217 90 L C 1.113 177.946 176.870 -0.062 0.000 1.331 90 L CA 0.445 55.291 54.840 0.011 0.000 1.878 90 L CB -1.055 41.060 42.059 0.095 0.000 2.003 90 L HN 0.076 nan 8.230 nan 0.000 0.786 91 E N 1.304 121.458 120.200 -0.077 0.000 3.218 91 E HA 0.210 4.560 4.350 -0.000 0.000 0.265 91 E C -0.838 175.693 176.600 -0.114 0.000 1.393 91 E CA -0.155 56.204 56.400 -0.069 0.000 1.160 91 E CB 0.477 30.151 29.700 -0.042 0.000 1.272 91 E HN 0.515 nan 8.360 nan 0.000 0.720 92 N N -0.933 117.718 118.700 -0.082 0.000 2.354 92 N HA 0.430 5.170 4.740 -0.000 0.000 0.287 92 N C -0.820 174.650 175.510 -0.067 0.000 1.016 92 N CA -0.721 52.277 53.050 -0.086 0.000 0.871 92 N CB 1.891 40.343 38.487 -0.059 0.000 1.299 92 N HN 0.418 nan 8.380 nan 0.000 0.482 93 G N 1.345 110.100 108.800 -0.075 0.000 2.663 93 G HA2 0.097 4.057 3.960 -0.000 0.000 0.320 93 G HA3 0.097 4.057 3.960 -0.000 0.000 0.320 93 G C -0.015 174.865 174.900 -0.033 0.000 0.937 93 G CA -0.675 44.395 45.100 -0.050 0.000 1.332 93 G HN 0.597 nan 8.290 nan 0.000 0.461 94 K N 1.885 122.272 120.400 -0.022 0.000 2.473 94 K HA 0.026 4.346 4.320 -0.000 0.000 0.277 94 K C -0.018 176.578 176.600 -0.007 0.000 1.052 94 K CA 0.565 56.846 56.287 -0.010 0.000 1.114 94 K CB 0.271 32.769 32.500 -0.002 0.000 0.869 94 K HN 0.614 nan 8.250 nan 0.000 0.481 95 K N 2.901 123.298 120.400 -0.004 0.000 2.551 95 K HA 0.349 4.669 4.320 -0.000 0.000 0.269 95 K C -0.084 176.518 176.600 0.004 0.000 0.949 95 K CA -0.826 55.459 56.287 -0.002 0.000 0.849 95 K CB 0.420 32.915 32.500 -0.007 0.000 1.411 95 K HN 0.285 nan 8.250 nan 0.000 0.432 96 I N 0.591 121.165 120.570 0.006 0.000 2.905 96 I HA 0.007 4.177 4.170 -0.000 0.000 0.182 96 I C 1.383 177.503 176.117 0.005 0.000 1.387 96 I CA -0.402 60.903 61.300 0.008 0.000 0.729 96 I CB 0.121 38.126 38.000 0.009 0.000 1.777 96 I HN 0.833 nan 8.210 nan 0.000 1.051 97 R N 0.816 121.320 120.500 0.005 0.000 2.508 97 R HA 0.206 4.546 4.340 -0.000 0.000 0.300 97 R C 0.347 176.650 176.300 0.004 0.000 0.970 97 R CA 0.193 56.295 56.100 0.003 0.000 1.102 97 R CB -0.565 29.736 30.300 0.003 0.000 1.246 97 R HN 0.504 nan 8.270 nan 0.000 0.539 98 V N 0.151 120.068 119.914 0.005 0.000 3.578 98 V HA 0.194 4.314 4.120 -0.000 0.000 0.290 98 V C 0.935 177.032 176.094 0.005 0.000 1.376 98 V CA 1.066 63.369 62.300 0.005 0.000 1.083 98 V CB 0.179 32.005 31.823 0.005 0.000 0.911 98 V HN 0.680 nan 8.190 nan 0.000 0.433 99 C N -2.289 117.014 119.300 0.005 0.000 5.250 99 C HA 0.620 5.080 4.460 -0.000 0.000 0.280 99 C C 0.491 175.483 174.990 0.004 0.000 0.781 99 C CA 1.012 60.033 59.018 0.005 0.000 2.200 99 C CB -0.211 27.532 27.740 0.006 0.000 1.744 99 C HN 1.407 nan 8.230 nan 0.000 0.341 100 A N 0.762 123.584 122.820 0.003 0.000 2.696 100 A HA 0.723 5.043 4.320 -0.000 0.000 0.296 100 A C -0.607 176.978 177.584 0.002 0.000 1.043 100 A CA 0.749 52.786 52.037 0.001 0.000 0.574 100 A CB -0.396 18.606 19.000 0.002 0.000 1.509 100 A HN 0.951 nan 8.150 nan 0.000 0.670 101 K N -0.512 119.888 120.400 0.000 0.000 2.974 101 K HA 0.287 4.607 4.320 -0.000 0.000 0.144 101 K C 0.285 176.884 176.600 -0.002 0.000 1.066 101 K CA 0.444 56.731 56.287 0.000 0.000 1.110 101 K CB -0.641 31.860 32.500 0.001 0.000 0.748 101 K HN 1.074 nan 8.250 nan 0.000 0.389 102 C N -0.521 118.778 119.300 -0.001 0.000 0.170 102 C HA -0.276 4.184 4.460 -0.000 0.000 0.017 102 C C 1.471 176.458 174.990 -0.004 0.000 0.171 102 C CA 1.217 60.235 59.018 -0.001 0.000 0.499 102 C CB -1.096 26.645 27.740 0.002 0.000 3.212 102 C HN 0.764 nan 8.230 nan 0.000 1.118 103 G N 0.000 108.798 108.800 -0.003 0.000 5.446 103 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 103 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 103 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 103 G HN 0.000 nan 8.290 nan 0.000 0.925