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 2b9o_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 I N 1.969 122.539 120.570 -0.001 0.000 2.392 4 I HA 0.497 4.667 4.170 0.000 0.000 0.295 4 I C -0.035 176.081 176.117 -0.001 0.000 0.985 4 I CA -0.796 60.504 61.300 -0.001 0.000 1.221 4 I CB 1.693 39.692 38.000 -0.001 0.000 1.366 4 I HN 0.399 nan 8.210 nan 0.000 0.467 5 R N 7.157 127.656 120.500 -0.001 0.000 2.387 5 R HA 0.714 5.054 4.340 0.000 0.000 0.314 5 R C -1.242 175.057 176.300 -0.002 0.000 0.958 5 R CA -0.555 55.544 56.100 -0.001 0.000 0.846 5 R CB 1.206 31.505 30.300 -0.001 0.000 1.147 5 R HN 0.744 nan 8.270 nan 0.000 0.447 6 I N 0.326 120.895 120.570 -0.001 0.000 2.436 6 I HA 0.538 4.708 4.170 0.000 0.000 0.289 6 I C -1.066 175.050 176.117 -0.002 0.000 1.010 6 I CA -0.808 60.491 61.300 -0.002 0.000 1.098 6 I CB 2.039 40.038 38.000 -0.002 0.000 1.266 6 I HN 0.488 nan 8.210 nan 0.000 0.434 7 K N 6.794 127.191 120.400 -0.004 0.000 2.274 7 K HA 0.685 5.005 4.320 0.000 0.000 0.262 7 K C -1.663 174.932 176.600 -0.008 0.000 0.961 7 K CA -0.653 55.631 56.287 -0.005 0.000 0.833 7 K CB 1.541 34.037 32.500 -0.007 0.000 1.102 7 K HN 0.788 nan 8.250 nan 0.000 0.436 8 L N 6.058 127.277 121.223 -0.006 0.000 2.377 8 L HA 0.465 4.805 4.340 0.000 0.000 0.270 8 L C -0.214 176.648 176.870 -0.013 0.000 0.991 8 L CA -0.868 53.967 54.840 -0.008 0.000 0.851 8 L CB 1.408 43.467 42.059 -0.000 0.000 1.218 8 L HN 0.605 nan 8.230 nan 0.000 0.420 9 R N 1.862 122.341 120.500 -0.035 0.000 2.457 9 R HA 0.897 5.237 4.340 0.000 0.000 0.284 9 R C -0.202 176.043 176.300 -0.091 0.000 1.024 9 R CA -0.526 55.536 56.100 -0.064 0.000 1.025 9 R CB 1.536 31.780 30.300 -0.094 0.000 1.063 9 R HN 0.568 nan 8.270 nan 0.000 0.493 10 G N 1.179 109.905 108.800 -0.123 0.000 2.667 10 G HA2 0.336 4.296 3.960 0.000 0.000 0.294 10 G HA3 0.336 4.296 3.960 0.000 0.000 0.294 10 G C -1.005 173.778 174.900 -0.196 0.000 1.467 10 G CA -0.906 44.118 45.100 -0.126 0.000 0.852 10 G HN 0.536 nan 8.290 nan 0.000 0.521 11 F N 0.074 119.965 119.950 -0.098 0.000 2.103 11 F HA 0.187 4.714 4.527 0.000 0.000 0.278 11 F C 1.536 177.233 175.800 -0.172 0.000 1.176 11 F CA 0.564 58.452 58.000 -0.186 0.000 1.116 11 F CB 0.171 39.119 39.000 -0.086 0.000 1.030 11 F HN 0.406 nan 8.300 nan 0.000 0.498 12 D N 0.217 120.758 120.400 0.235 0.000 2.520 12 D HA -0.137 4.503 4.640 0.000 0.000 0.243 12 D C 1.180 177.652 176.300 0.286 0.000 1.160 12 D CA 0.328 54.458 54.000 0.218 0.000 0.877 12 D CB 0.282 41.168 40.800 0.144 0.000 1.150 12 D HN 0.361 nan 8.370 nan 0.000 0.494 13 H N 4.107 123.358 119.070 0.301 0.000 2.545 13 H HA -0.011 4.545 4.556 0.000 0.000 0.282 13 H C 0.685 176.091 175.328 0.130 0.000 1.020 13 H CA 1.037 57.261 56.048 0.294 0.000 1.243 13 H CB 0.301 30.152 29.762 0.149 0.000 1.377 13 H HN 0.427 nan 8.280 nan 0.000 0.581 14 K N -0.045 120.169 120.400 -0.310 0.000 2.137 14 K HA -0.042 4.278 4.320 0.000 0.000 0.202 14 K C 2.230 178.756 176.600 -0.123 0.000 1.052 14 K CA 1.150 57.239 56.287 -0.331 0.000 0.961 14 K CB 0.078 32.465 32.500 -0.188 0.000 0.741 14 K HN 0.140 nan 8.250 nan 0.000 0.452 15 T N 1.330 115.864 114.554 -0.034 0.000 2.995 15 T HA 0.002 4.352 4.350 0.000 0.000 0.269 15 T C 1.677 176.377 174.700 0.001 0.000 1.091 15 T CA 0.455 62.552 62.100 -0.004 0.000 1.128 15 T CB 0.065 68.948 68.868 0.025 0.000 0.891 15 T HN -0.030 nan 8.240 nan 0.000 0.492 16 L N 1.218 122.450 121.223 0.015 0.000 2.093 16 L HA -0.001 4.339 4.340 0.000 0.000 0.208 16 L C 2.287 179.155 176.870 -0.003 0.000 1.085 16 L CA 1.724 56.578 54.840 0.024 0.000 0.755 16 L CB -1.092 41.010 42.059 0.072 0.000 0.904 16 L HN 0.318 nan 8.230 nan 0.000 0.435 17 D N 0.028 120.406 120.400 -0.037 0.000 2.144 17 D HA -0.089 4.551 4.640 0.000 0.000 0.200 17 D C 2.196 178.475 176.300 -0.034 0.000 0.978 17 D CA 1.331 55.303 54.000 -0.047 0.000 0.833 17 D CB 0.263 41.005 40.800 -0.095 0.000 0.961 17 D HN 0.231 nan 8.370 nan 0.000 0.470 18 A N 0.420 123.219 122.820 -0.036 0.000 1.969 18 A HA -0.124 4.196 4.320 0.000 0.000 0.218 18 A C 2.348 179.925 177.584 -0.012 0.000 1.169 18 A CA 1.801 53.824 52.037 -0.023 0.000 0.635 18 A CB -0.381 18.607 19.000 -0.021 0.000 0.810 18 A HN 0.200 nan 8.150 nan 0.000 0.445 19 S N -0.703 114.992 115.700 -0.008 0.000 2.336 19 S HA 0.109 4.579 4.470 0.000 0.000 0.216 19 S C 2.271 176.869 174.600 -0.003 0.000 1.032 19 S CA 1.267 59.465 58.200 -0.003 0.000 0.973 19 S CB -0.506 62.694 63.200 0.001 0.000 0.888 19 S HN 0.765 nan 8.310 nan 0.000 0.455 20 A N 1.047 123.865 122.820 -0.002 0.000 1.883 20 A HA -0.184 4.136 4.320 0.000 0.000 0.217 20 A C 2.173 179.756 177.584 -0.003 0.000 1.186 20 A CA 1.911 53.948 52.037 -0.001 0.000 0.624 20 A CB -0.996 18.005 19.000 0.002 0.000 0.822 20 A HN 0.706 nan 8.150 nan 0.000 0.444 21 Q N -0.783 119.013 119.800 -0.006 0.000 2.170 21 Q HA -0.170 4.170 4.340 0.000 0.000 0.203 21 Q C 1.798 177.795 176.000 -0.004 0.000 0.976 21 Q CA 1.224 57.023 55.803 -0.006 0.000 0.858 21 Q CB -0.038 28.695 28.738 -0.009 0.000 0.907 21 Q HN 0.487 nan 8.270 nan 0.000 0.433 22 K N 0.263 120.661 120.400 -0.005 0.000 2.097 22 K HA -0.121 4.199 4.320 0.000 0.000 0.205 22 K C 1.978 178.576 176.600 -0.002 0.000 1.050 22 K CA 0.845 57.130 56.287 -0.003 0.000 0.938 22 K CB -0.130 32.368 32.500 -0.003 0.000 0.718 22 K HN 0.233 nan 8.250 nan 0.000 0.442 23 I N 0.465 121.034 120.570 -0.002 0.000 2.315 23 I HA -0.214 3.956 4.170 0.000 0.000 0.248 23 I C 2.231 178.347 176.117 -0.001 0.000 1.117 23 I CA 0.704 62.003 61.300 -0.001 0.000 1.404 23 I CB -0.211 37.788 38.000 -0.001 0.000 1.071 23 I HN -0.180 nan 8.210 nan 0.000 0.419 24 V N 0.214 120.127 119.914 -0.001 0.000 2.358 24 V HA -0.238 3.882 4.120 0.000 0.000 0.246 24 V C 2.168 178.261 176.094 -0.001 0.000 1.047 24 V CA 1.909 64.209 62.300 -0.001 0.000 1.035 24 V CB -0.529 31.293 31.823 -0.001 0.000 0.658 24 V HN 0.468 nan 8.190 nan 0.000 0.452 25 E N -0.480 119.719 120.200 -0.002 0.000 2.307 25 E HA 0.151 4.501 4.350 0.000 0.000 0.195 25 E C 2.179 178.779 176.600 -0.001 0.000 0.975 25 E CA 0.807 57.206 56.400 -0.001 0.000 0.878 25 E CB 0.031 29.730 29.700 -0.002 0.000 0.845 25 E HN 0.544 nan 8.360 nan 0.000 0.488 26 A N 1.554 124.374 122.820 -0.001 0.000 1.930 26 A HA 0.118 4.438 4.320 0.000 0.000 0.215 26 A C 2.307 179.891 177.584 -0.001 0.000 1.176 26 A CA 1.190 53.226 52.037 -0.001 0.000 0.632 26 A CB -0.261 18.738 19.000 -0.001 0.000 0.819 26 A HN 0.213 nan 8.150 nan 0.000 0.445 27 A N -0.497 122.323 122.820 -0.001 0.000 2.209 27 A HA 0.020 4.340 4.320 0.000 0.000 0.212 27 A C 1.913 179.497 177.584 -0.000 0.000 1.158 27 A CA 0.618 52.655 52.037 -0.001 0.000 0.742 27 A CB -0.437 18.563 19.000 -0.001 0.000 0.790 27 A HN 0.484 nan 8.150 nan 0.000 0.472 28 R N -0.518 119.981 120.500 -0.001 0.000 2.357 28 R HA 0.028 4.368 4.340 0.000 0.000 0.202 28 R C 0.497 176.797 176.300 -0.000 0.000 1.047 28 R CA 0.578 56.677 56.100 -0.000 0.000 1.034 28 R CB -0.063 30.237 30.300 -0.000 0.000 0.875 28 R HN 0.396 nan 8.270 nan 0.000 0.473 29 R N -0.850 119.650 120.500 -0.000 0.000 2.700 29 R HA 0.122 4.462 4.340 0.000 0.000 0.399 29 R C 0.383 176.682 176.300 -0.000 0.000 1.115 29 R CA 0.044 56.143 56.100 -0.000 0.000 1.058 29 R CB 0.972 31.272 30.300 -0.000 0.000 1.389 29 R HN 0.137 nan 8.270 nan 0.000 0.582 30 S N -2.891 112.808 115.700 -0.000 0.000 5.096 30 S HA 0.156 4.627 4.470 0.000 0.000 0.162 30 S C 1.282 175.881 174.600 -0.000 0.000 1.106 30 S CA 0.181 58.380 58.200 -0.000 0.000 1.330 30 S CB -0.106 63.094 63.200 -0.000 0.000 1.881 30 S HN 0.248 nan 8.310 nan 0.000 0.584 31 G N 2.150 110.949 108.800 -0.000 0.000 3.107 31 G HA2 0.593 4.553 3.960 0.000 0.000 0.155 31 G HA3 0.593 4.553 3.960 0.000 0.000 0.155 31 G C 1.092 175.992 174.900 -0.000 0.000 1.875 31 G CA 0.397 45.497 45.100 -0.000 0.000 1.004 31 G HN 0.863 nan 8.290 nan 0.000 0.480 32 A N -1.603 121.217 122.820 -0.000 0.000 2.889 32 A HA 0.427 4.747 4.320 0.000 0.000 0.200 32 A C 1.556 179.139 177.584 -0.000 0.000 1.799 32 A CA 1.379 53.416 52.037 -0.000 0.000 0.670 32 A CB -0.164 18.836 19.000 -0.000 0.000 1.241 32 A HN 0.431 nan 8.150 nan 0.000 0.479 33 Q N -1.490 118.310 119.800 -0.000 0.000 1.989 33 Q HA 0.427 4.767 4.340 0.000 0.000 0.215 33 Q C -1.546 174.454 176.000 -0.000 0.000 0.809 33 Q CA -0.006 55.797 55.803 -0.000 0.000 1.024 33 Q CB 1.586 30.324 28.738 -0.000 0.000 1.236 33 Q HN 0.506 nan 8.270 nan 0.000 0.429 34 V N 0.532 120.445 119.914 -0.000 0.000 3.576 34 V HA -0.252 3.868 4.120 0.000 0.000 0.511 34 V C 0.738 176.832 176.094 -0.000 0.000 0.682 34 V CA 1.086 63.386 62.300 -0.000 0.000 2.064 34 V CB -0.445 31.377 31.823 -0.000 0.000 2.487 34 V HN 0.476 nan 8.190 nan 0.000 0.511 35 S N 2.876 118.576 115.700 -0.000 0.000 2.650 35 S HA 0.410 4.880 4.470 0.000 0.000 0.219 35 S C 0.933 175.533 174.600 0.000 0.000 0.960 35 S CA 1.456 59.656 58.200 0.000 0.000 0.925 35 S CB -0.841 62.359 63.200 0.000 0.000 0.775 35 S HN 2.806 nan 8.310 nan 0.000 0.525 36 G N 1.777 110.578 108.800 0.000 0.000 2.846 36 G HA2 -0.177 3.783 3.960 0.000 0.000 0.660 36 G HA3 -0.177 3.783 3.960 0.000 0.000 0.660 36 G C -3.145 171.756 174.900 0.001 0.000 1.464 36 G CA -0.559 44.541 45.100 0.000 0.000 0.891 36 G HN 0.327 nan 8.290 nan 0.000 0.552 37 P HA 0.378 nan 4.420 nan 0.000 0.279 37 P C 0.290 177.592 177.300 0.003 0.000 1.318 37 P CA 0.027 63.129 63.100 0.002 0.000 0.819 37 P CB 0.033 31.734 31.700 0.002 0.000 0.927 38 I N 2.415 122.987 120.570 0.004 0.000 2.479 38 I HA 0.387 4.557 4.170 0.000 0.000 0.279 38 I C -1.747 174.374 176.117 0.006 0.000 1.102 38 I CA -3.100 58.202 61.300 0.004 0.000 1.196 38 I CB 1.467 39.468 38.000 0.002 0.000 1.427 38 I HN 0.011 nan 8.210 nan 0.000 0.503 39 P HA -0.156 nan 4.420 nan 0.000 0.214 39 P C 0.497 177.805 177.300 0.012 0.000 1.169 39 P CA 0.989 64.096 63.100 0.012 0.000 0.908 39 P CB 0.162 31.868 31.700 0.010 0.000 0.791 40 L N -3.947 117.281 121.223 0.008 0.000 0.585 40 L HA -0.076 4.264 4.340 0.000 0.000 0.356 40 L C -2.326 174.550 176.870 0.011 0.000 1.005 40 L CA -1.043 53.801 54.840 0.007 0.000 1.223 40 L CB -1.890 40.173 42.059 0.007 0.000 0.025 40 L HN 0.076 nan 8.230 nan 0.000 0.092 41 P HA -0.011 nan 4.420 nan 0.000 0.263 41 P C -0.287 177.028 177.300 0.025 0.000 1.168 41 P CA 0.370 63.477 63.100 0.011 0.000 0.759 41 P CB 0.262 31.967 31.700 0.007 0.000 0.782 42 T N 4.809 119.383 114.554 0.033 0.000 2.780 42 T HA 0.256 4.606 4.350 0.000 0.000 0.294 42 T C 0.530 175.269 174.700 0.064 0.000 0.949 42 T CA -0.472 61.675 62.100 0.077 0.000 1.074 42 T CB 0.330 69.259 68.868 0.101 0.000 0.910 42 T HN 0.237 nan 8.240 nan 0.000 0.501 43 R N 2.360 122.897 120.500 0.062 0.000 2.346 43 R HA 0.623 4.963 4.340 0.000 0.000 0.311 43 R C -1.002 175.325 176.300 0.044 0.000 0.983 43 R CA -0.734 55.389 56.100 0.038 0.000 0.880 43 R CB 1.439 31.752 30.300 0.021 0.000 1.100 43 R HN 0.333 nan 8.270 nan 0.000 0.453 44 V N 4.245 124.176 119.914 0.028 0.000 2.555 44 V HA 0.450 4.570 4.120 0.000 0.000 0.302 44 V C 0.061 176.149 176.094 -0.011 0.000 1.038 44 V CA -1.055 61.254 62.300 0.016 0.000 0.887 44 V CB 1.767 33.591 31.823 0.002 0.000 0.991 44 V HN 0.665 nan 8.190 nan 0.000 0.434 45 R N 4.032 124.519 120.500 -0.021 0.000 2.598 45 R HA 0.736 5.076 4.340 0.000 0.000 0.279 45 R C -0.823 175.333 176.300 -0.240 0.000 0.984 45 R CA -0.848 55.223 56.100 -0.048 0.000 0.999 45 R CB 1.594 31.935 30.300 0.068 0.000 1.114 45 R HN 0.548 nan 8.270 nan 0.000 0.493 46 R N 1.649 121.985 120.500 -0.273 0.000 2.673 46 R HA 0.507 4.847 4.340 0.000 0.000 0.281 46 R C -1.007 175.090 176.300 -0.339 0.000 0.991 46 R CA -0.770 55.062 56.100 -0.447 0.000 0.896 46 R CB 1.743 31.897 30.300 -0.243 0.000 1.201 46 R HN 0.592 nan 8.270 nan 0.000 0.457 47 F N -1.430 118.563 119.950 0.072 0.000 2.574 47 F HA 0.477 5.004 4.527 0.000 0.000 0.313 47 F C -0.371 175.441 175.800 0.021 0.000 1.130 47 F CA -1.011 57.035 58.000 0.077 0.000 0.936 47 F CB 1.834 40.918 39.000 0.140 0.000 1.219 47 F HN 0.141 nan 8.300 nan 0.000 0.445 48 T N 3.084 117.748 114.554 0.183 0.000 2.788 48 T HA 0.650 5.000 4.350 0.000 0.000 0.296 48 T C -0.327 174.394 174.700 0.034 0.000 1.009 48 T CA -0.615 61.525 62.100 0.065 0.000 0.949 48 T CB 1.227 70.154 68.868 0.099 0.000 0.946 48 T HN 0.493 nan 8.240 nan 0.000 0.453 49 V N 3.779 123.663 119.914 -0.050 0.000 2.769 49 V HA 0.519 4.639 4.120 0.000 0.000 0.312 49 V C 0.164 176.253 176.094 -0.008 0.000 1.058 49 V CA -1.241 61.075 62.300 0.028 0.000 0.952 49 V CB 1.780 33.699 31.823 0.160 0.000 1.019 49 V HN 0.787 nan 8.190 nan 0.000 0.445 50 I N 3.049 123.639 120.570 0.033 0.000 2.396 50 I HA 0.314 4.484 4.170 0.000 0.000 0.289 50 I C 0.927 177.066 176.117 0.038 0.000 1.056 50 I CA 0.061 61.378 61.300 0.029 0.000 1.365 50 I CB 0.186 38.217 38.000 0.051 0.000 1.407 50 I HN 0.518 nan 8.210 nan 0.000 0.509 51 R N 3.874 124.373 120.500 -0.001 0.000 2.827 51 R HA 0.242 4.582 4.340 0.000 0.000 0.269 51 R C 0.732 177.032 176.300 -0.001 0.000 1.048 51 R CA 0.344 56.436 56.100 -0.014 0.000 1.173 51 R CB 0.216 30.469 30.300 -0.078 0.000 1.070 51 R HN 0.945 nan 8.270 nan 0.000 0.498 52 G N 3.579 112.380 108.800 0.002 0.000 2.137 52 G HA2 -0.183 3.777 3.960 0.000 0.000 0.241 52 G HA3 -0.183 3.777 3.960 0.000 0.000 0.241 52 G C -2.033 172.966 174.900 0.165 0.000 0.689 52 G CA -0.835 44.291 45.100 0.043 0.000 1.099 52 G HN 0.408 nan 8.290 nan 0.000 0.332 53 P HA 0.211 nan 4.420 nan 0.000 0.261 53 P C 0.135 177.635 177.300 0.333 0.000 1.165 53 P CA 0.954 64.168 63.100 0.191 0.000 0.759 53 P CB 0.099 31.882 31.700 0.138 0.000 0.772 54 F N 2.424 122.423 119.950 0.081 0.000 2.162 54 F HA -0.136 4.391 4.527 -0.000 0.000 0.528 54 F C -0.131 175.660 175.800 -0.014 0.000 1.297 54 F CA -0.021 58.000 58.000 0.036 0.000 1.692 54 F CB -1.322 37.692 39.000 0.022 0.000 2.712 54 F HN 0.620 nan 8.300 nan 0.000 0.722 55 K N 4.310 124.327 120.400 -0.639 0.000 4.405 55 K HA -0.207 4.113 4.320 0.000 0.000 0.287 55 K C -1.732 174.445 176.600 -0.705 0.000 0.905 55 K CA 2.086 57.937 56.287 -0.726 0.000 0.867 55 K CB -1.519 30.341 32.500 -1.067 0.000 1.652 55 K HN 0.928 nan 8.250 nan 0.000 0.435 56 H N 1.039 120.009 119.070 -0.166 0.000 3.017 56 H HA 0.190 4.746 4.556 0.000 0.000 0.340 56 H C -0.202 175.082 175.328 -0.073 0.000 1.014 56 H CA -1.012 54.975 56.048 -0.102 0.000 1.341 56 H CB 1.913 31.636 29.762 -0.066 0.000 1.739 56 H HN 0.430 nan 8.280 nan 0.000 0.506 57 K N 1.472 121.894 120.400 0.038 0.000 2.353 57 K HA 0.022 4.342 4.320 0.000 0.000 0.195 57 K C 0.027 176.639 176.600 0.020 0.000 1.031 57 K CA 0.104 56.400 56.287 0.014 0.000 1.079 57 K CB 0.701 33.194 32.500 -0.011 0.000 0.857 57 K HN 0.498 nan 8.250 nan 0.000 0.535 58 D N 0.045 120.469 120.400 0.041 0.000 2.306 58 D HA 0.059 4.699 4.640 0.000 0.000 0.282 58 D C 0.920 177.209 176.300 -0.019 0.000 1.195 58 D CA 0.601 54.607 54.000 0.010 0.000 0.955 58 D CB -0.004 40.805 40.800 0.015 0.000 0.921 58 D HN -0.061 nan 8.370 nan 0.000 0.269 59 S N -0.322 115.344 115.700 -0.055 0.000 4.157 59 S HA -0.341 4.129 4.470 0.000 0.000 0.539 59 S C 0.747 175.287 174.600 -0.100 0.000 1.854 59 S CA 2.182 60.322 58.200 -0.100 0.000 4.235 59 S CB -0.781 62.352 63.200 -0.112 0.000 0.383 59 S HN 0.519 nan 8.310 nan 0.000 0.457 60 R N 1.482 121.925 120.500 -0.096 0.000 3.797 60 R HA -0.104 4.236 4.340 0.000 0.000 0.502 60 R C -0.171 175.987 176.300 -0.237 0.000 0.241 60 R CA 1.777 57.785 56.100 -0.152 0.000 1.568 60 R CB -0.814 29.392 30.300 -0.155 0.000 1.016 60 R HN 1.013 nan 8.270 nan 0.000 0.558 61 E N -0.989 118.953 120.200 -0.431 0.000 7.152 61 E HA -0.102 4.248 4.350 0.000 0.000 0.381 61 E C -1.580 174.573 176.600 -0.745 0.000 0.776 61 E CA 0.366 56.406 56.400 -0.600 0.000 2.022 61 E CB -0.453 29.066 29.700 -0.302 0.000 0.880 61 E HN 0.631 nan 8.360 nan 0.000 0.264 62 H N 2.479 121.284 119.070 -0.442 0.000 2.595 62 H HA 0.829 5.385 4.556 0.000 0.000 0.346 62 H C -0.311 174.619 175.328 -0.664 0.000 1.181 62 H CA -0.623 55.062 56.048 -0.606 0.000 1.242 62 H CB 0.563 30.150 29.762 -0.292 0.000 1.652 62 H HN 0.265 nan 8.280 nan 0.000 0.548 63 F N -0.764 119.304 119.950 0.197 0.000 2.593 63 F HA 0.506 5.033 4.527 0.000 0.000 0.320 63 F C -0.472 175.156 175.800 -0.288 0.000 1.060 63 F CA -1.259 56.800 58.000 0.098 0.000 0.940 63 F CB 2.041 41.252 39.000 0.352 0.000 1.268 63 F HN 0.657 nan 8.300 nan 0.000 0.475 64 E N 1.373 121.553 120.200 -0.033 0.000 2.246 64 E HA 0.571 4.921 4.350 0.000 0.000 0.266 64 E C -1.950 174.617 176.600 -0.055 0.000 0.880 64 E CA -0.782 55.483 56.400 -0.226 0.000 0.762 64 E CB 2.270 31.885 29.700 -0.142 0.000 1.180 64 E HN 0.724 nan 8.360 nan 0.000 0.416 65 L N 4.056 125.253 121.223 -0.043 0.000 2.287 65 L HA 0.600 4.940 4.340 0.000 0.000 0.287 65 L C -0.874 176.104 176.870 0.179 0.000 1.022 65 L CA -0.607 54.350 54.840 0.195 0.000 0.814 65 L CB 0.526 42.812 42.059 0.379 0.000 1.217 65 L HN 0.736 nan 8.230 nan 0.000 0.420 66 R N 2.104 122.746 120.500 0.237 0.000 2.599 66 R HA 0.577 4.917 4.340 0.000 0.000 0.295 66 R C -1.152 175.143 176.300 -0.008 0.000 0.963 66 R CA -0.751 55.417 56.100 0.113 0.000 0.883 66 R CB 1.337 31.709 30.300 0.119 0.000 1.171 66 R HN 0.388 nan 8.270 nan 0.000 0.450 67 T N 2.923 117.459 114.554 -0.030 0.000 2.929 67 T HA 0.228 4.578 4.350 0.000 0.000 0.331 67 T C -0.503 174.224 174.700 0.045 0.000 1.120 67 T CA -0.561 61.471 62.100 -0.114 0.000 0.973 67 T CB -0.123 68.685 68.868 -0.101 0.000 1.036 67 T HN 0.497 nan 8.240 nan 0.000 0.502 68 H N 2.744 121.815 119.070 0.001 0.000 2.562 68 H HA 0.412 4.968 4.556 0.000 0.000 0.352 68 H C 0.193 175.518 175.328 -0.004 0.000 1.125 68 H CA -1.074 54.987 56.048 0.022 0.000 1.379 68 H CB 0.840 30.644 29.762 0.070 0.000 1.464 68 H HN 0.354 nan 8.280 nan 0.000 0.563 69 N N 1.841 120.619 118.700 0.130 0.000 2.292 69 N HA 0.403 5.143 4.740 0.000 0.000 0.303 69 N C -0.654 174.884 175.510 0.047 0.000 1.140 69 N CA -0.881 52.203 53.050 0.058 0.000 0.788 69 N CB 2.057 40.563 38.487 0.032 0.000 1.361 69 N HN 0.464 nan 8.380 nan 0.000 0.489 70 R N 1.072 121.588 120.500 0.027 0.000 2.621 70 R HA 0.410 4.750 4.340 0.000 0.000 0.284 70 R C 0.038 176.343 176.300 0.009 0.000 0.998 70 R CA -0.628 55.483 56.100 0.018 0.000 0.895 70 R CB 1.893 32.203 30.300 0.017 0.000 1.195 70 R HN 0.437 nan 8.270 nan 0.000 0.450 71 L N 1.877 123.104 121.223 0.007 0.000 2.694 71 L HA 0.074 4.414 4.340 0.000 0.000 0.228 71 L C 1.294 178.165 176.870 0.002 0.000 1.048 71 L CA 0.773 55.615 54.840 0.004 0.000 0.887 71 L CB -0.176 41.885 42.059 0.003 0.000 1.265 71 L HN 0.505 nan 8.230 nan 0.000 0.492 72 V N 0.187 120.103 119.914 0.003 0.000 0.662 72 V HA -0.463 3.657 4.120 0.000 0.000 0.092 72 V C 0.509 176.603 176.094 0.001 0.000 1.183 72 V CA 2.090 64.391 62.300 0.002 0.000 3.189 72 V CB -1.531 30.293 31.823 0.001 0.000 0.403 72 V HN 0.629 nan 8.190 nan 0.000 0.389 73 D N -1.224 119.176 120.400 0.000 0.000 10.770 73 D HA -0.062 4.578 4.640 0.000 0.000 0.340 73 D C -0.932 175.368 176.300 -0.000 0.000 3.132 73 D CA 1.284 55.284 54.000 0.000 0.000 2.696 73 D CB -0.217 40.583 40.800 0.000 0.000 1.209 73 D HN 0.764 nan 8.370 nan 0.000 0.941 74 I N 1.502 122.072 120.570 -0.000 0.000 2.619 74 I HA 0.524 4.694 4.170 0.000 0.000 0.292 74 I C -0.111 176.005 176.117 -0.000 0.000 1.100 74 I CA -0.822 60.478 61.300 -0.000 0.000 1.043 74 I CB 1.614 39.614 38.000 -0.000 0.000 1.239 74 I HN 0.236 nan 8.210 nan 0.000 0.420 75 I N 4.612 125.182 120.570 -0.000 0.000 2.863 75 I HA 0.455 4.625 4.170 0.000 0.000 0.311 75 I C -0.462 175.655 176.117 -0.000 0.000 1.026 75 I CA -0.846 60.454 61.300 -0.000 0.000 1.077 75 I CB 1.149 39.149 38.000 -0.000 0.000 1.262 75 I HN 0.590 nan 8.210 nan 0.000 0.461 76 N N 1.900 120.599 118.700 -0.000 0.000 2.573 76 N HA -0.095 4.645 4.740 0.000 0.000 0.275 76 N C -2.570 172.939 175.510 -0.000 0.000 1.208 76 N CA -0.011 53.039 53.050 -0.000 0.000 0.688 76 N CB -1.200 37.287 38.487 -0.000 0.000 0.882 76 N HN 0.325 nan 8.380 nan 0.000 0.548 77 P HA 0.328 nan 4.420 nan 0.000 0.293 77 P C -0.350 176.950 177.300 -0.000 0.000 1.313 77 P CA 0.014 63.114 63.100 -0.000 0.000 0.787 77 P CB 0.990 32.690 31.700 -0.000 0.000 0.910 78 N N 2.293 120.992 118.700 -0.000 0.000 2.321 78 N HA 0.232 4.972 4.740 0.000 0.000 0.290 78 N C 1.141 176.651 175.510 -0.000 0.000 1.212 78 N CA -0.741 52.309 53.050 -0.000 0.000 0.767 78 N CB 1.793 40.280 38.487 -0.000 0.000 1.494 78 N HN 0.147 nan 8.380 nan 0.000 0.479 79 R N 1.025 121.525 120.500 -0.000 0.000 2.153 79 R HA -0.193 4.147 4.340 0.000 0.000 0.252 79 R C 1.481 177.781 176.300 -0.000 0.000 1.158 79 R CA 1.670 57.770 56.100 -0.000 0.000 0.975 79 R CB -0.247 30.053 30.300 -0.000 0.000 0.871 79 R HN 0.522 nan 8.270 nan 0.000 0.450 80 K N -0.148 120.252 120.400 -0.000 0.000 2.211 80 K HA -0.057 4.263 4.320 0.000 0.000 0.203 80 K C 1.744 178.344 176.600 -0.000 0.000 1.050 80 K CA 1.603 57.890 56.287 -0.000 0.000 0.945 80 K CB -0.044 32.456 32.500 -0.000 0.000 0.732 80 K HN 0.138 nan 8.250 nan 0.000 0.451 81 T N 0.524 115.078 114.554 -0.000 0.000 2.867 81 T HA -0.035 4.315 4.350 0.000 0.000 0.268 81 T C 0.977 175.677 174.700 -0.000 0.000 1.057 81 T CA 1.062 63.162 62.100 -0.000 0.000 1.136 81 T CB -0.192 68.675 68.868 -0.000 0.000 0.874 81 T HN 0.166 nan 8.240 nan 0.000 0.466 82 I N 1.284 121.854 120.570 -0.000 0.000 3.078 82 I HA 0.331 4.501 4.170 0.000 0.000 0.296 82 I C 1.167 177.284 176.117 -0.000 0.000 1.195 82 I CA 0.207 61.507 61.300 -0.000 0.000 1.542 82 I CB -0.167 37.832 38.000 -0.000 0.000 1.414 82 I HN 0.036 nan 8.210 nan 0.000 0.598 83 E N 0.567 120.767 120.200 -0.000 0.000 2.640 83 E HA 0.057 4.407 4.350 0.000 0.000 0.197 83 E C 1.362 177.962 176.600 -0.000 0.000 0.925 83 E CA 0.327 56.727 56.400 -0.000 0.000 1.604 83 E CB 0.401 30.101 29.700 -0.000 0.000 1.769 83 E HN 0.400 nan 8.360 nan 0.000 0.965 84 Q N -0.003 119.797 119.800 -0.000 0.000 2.319 84 Q HA 0.279 4.619 4.340 0.000 0.000 0.202 84 Q C 1.043 177.043 176.000 -0.000 0.000 0.896 84 Q CA 0.313 56.116 55.803 -0.000 0.000 0.942 84 Q CB 1.039 29.777 28.738 -0.000 0.000 1.083 84 Q HN 0.268 nan 8.270 nan 0.000 0.510 85 L N -1.858 119.365 121.223 -0.000 0.000 2.854 85 L HA 0.162 4.502 4.340 0.000 0.000 0.249 85 L C 1.877 178.746 176.870 -0.000 0.000 1.091 85 L CA -0.000 54.840 54.840 -0.001 0.000 0.935 85 L CB -0.059 41.999 42.059 -0.001 0.000 1.367 85 L HN 0.145 nan 8.230 nan 0.000 0.524 86 M N 0.626 120.225 119.600 -0.000 0.000 2.067 86 M HA -0.061 4.419 4.480 0.000 0.000 0.260 86 M C 0.541 176.840 176.300 -0.000 0.000 1.069 86 M CA 1.921 57.220 55.300 -0.000 0.000 1.117 86 M CB 0.047 32.647 32.600 -0.000 0.000 1.334 86 M HN 0.079 nan 8.290 nan 0.000 0.407 87 T N 0.133 114.687 114.554 -0.000 0.000 3.741 87 T HA 0.428 4.778 4.350 0.000 0.000 0.242 87 T C -0.122 174.578 174.700 0.000 0.000 1.042 87 T CA -0.261 61.839 62.100 0.000 0.000 1.278 87 T CB -0.127 68.741 68.868 0.000 0.000 0.994 87 T HN 0.237 nan 8.240 nan 0.000 0.594 88 L N 2.238 123.461 121.223 0.000 0.000 3.320 88 L HA 0.275 4.615 4.340 0.000 0.000 0.331 88 L C -0.371 176.499 176.870 0.000 0.000 1.306 88 L CA -0.561 54.279 54.840 0.000 0.000 0.892 88 L CB 0.534 42.593 42.059 -0.000 0.000 1.337 88 L HN 0.407 nan 8.230 nan 0.000 0.604 89 D N -0.299 120.101 120.400 0.001 0.000 2.225 89 D HA 0.284 4.924 4.640 0.000 0.000 0.249 89 D C 0.469 176.770 176.300 0.001 0.000 1.052 89 D CA -0.450 53.550 54.000 0.001 0.000 0.909 89 D CB 2.857 43.657 40.800 0.001 0.000 1.186 89 D HN 0.066 nan 8.370 nan 0.000 0.431 90 L N -0.210 121.014 121.223 0.002 0.000 2.663 90 L HA 0.149 4.489 4.340 0.000 0.000 0.218 90 L C -1.413 175.460 176.870 0.004 0.000 1.043 90 L CA -0.422 54.419 54.840 0.002 0.000 0.876 90 L CB -0.159 41.901 42.059 0.001 0.000 1.263 90 L HN 0.399 nan 8.230 nan 0.000 0.486 91 P HA -0.015 nan 4.420 nan 0.000 0.268 91 P C 0.177 177.484 177.300 0.011 0.000 1.205 91 P CA 0.428 63.532 63.100 0.008 0.000 0.771 91 P CB 1.360 33.064 31.700 0.007 0.000 0.858 92 T N 0.256 114.819 114.554 0.015 0.000 3.044 92 T HA 0.147 4.497 4.350 0.000 0.000 0.250 92 T C 1.559 176.275 174.700 0.027 0.000 1.081 92 T CA 1.011 63.122 62.100 0.018 0.000 1.040 92 T CB -0.446 68.433 68.868 0.018 0.000 0.962 92 T HN 0.524 nan 8.240 nan 0.000 0.506 93 G N 0.770 109.590 108.800 0.033 0.000 2.939 93 G HA2 0.337 4.297 3.960 0.000 0.000 0.210 93 G HA3 0.337 4.297 3.960 0.000 0.000 0.210 93 G C 0.237 175.158 174.900 0.035 0.000 1.160 93 G CA 0.120 45.251 45.100 0.051 0.000 0.770 93 G HN 0.469 nan 8.290 nan 0.000 0.543 94 V N -0.244 119.680 119.914 0.017 0.000 2.732 94 V HA 0.548 4.668 4.120 0.000 0.000 0.310 94 V C -0.508 175.582 176.094 -0.005 0.000 1.053 94 V CA -1.214 61.087 62.300 0.002 0.000 0.957 94 V CB 2.159 33.985 31.823 0.004 0.000 1.018 94 V HN 0.177 nan 8.190 nan 0.000 0.452 95 E N 2.558 122.748 120.200 -0.017 0.000 2.210 95 E HA 0.539 4.889 4.350 0.000 0.000 0.266 95 E C -1.115 175.476 176.600 -0.015 0.000 0.883 95 E CA -0.814 55.577 56.400 -0.017 0.000 0.761 95 E CB 1.952 31.637 29.700 -0.026 0.000 1.156 95 E HN 0.756 nan 8.360 nan 0.000 0.412 96 I N 1.157 121.721 120.570 -0.010 0.000 2.428 96 I HA 0.398 4.568 4.170 0.000 0.000 0.289 96 I C -0.306 175.806 176.117 -0.009 0.000 1.019 96 I CA -0.395 60.900 61.300 -0.008 0.000 1.351 96 I CB 1.035 39.032 38.000 -0.005 0.000 1.412 96 I HN 0.240 nan 8.210 nan 0.000 0.513 97 E N 7.825 128.020 120.200 -0.009 0.000 2.518 97 E HA 0.474 4.824 4.350 0.000 0.000 0.240 97 E C -0.875 175.721 176.600 -0.006 0.000 0.996 97 E CA -0.270 56.125 56.400 -0.008 0.000 0.768 97 E CB 1.961 31.654 29.700 -0.011 0.000 1.329 97 E HN 0.643 nan 8.360 nan 0.000 0.408 98 I N 2.126 122.694 120.570 -0.005 0.000 2.336 98 I HA 0.357 4.527 4.170 0.000 0.000 0.292 98 I C 0.506 176.621 176.117 -0.003 0.000 0.991 98 I CA -0.337 60.961 61.300 -0.003 0.000 1.227 98 I CB 1.051 39.050 38.000 -0.003 0.000 1.366 98 I HN 0.059 nan 8.210 nan 0.000 0.466 99 K N 3.043 123.441 120.400 -0.002 0.000 2.213 99 K HA 0.699 5.019 4.320 0.000 0.000 0.254 99 K C -0.546 176.053 176.600 -0.002 0.000 1.062 99 K CA -0.807 55.479 56.287 -0.002 0.000 0.884 99 K CB 2.204 34.702 32.500 -0.002 0.000 1.437 99 K HN 0.689 nan 8.250 nan 0.000 0.464 100 T N 0.000 114.553 114.554 -0.001 0.000 3.816 100 T HA 0.000 4.350 4.350 0.000 0.000 0.228 100 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 100 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658