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 2b9m_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 -0.037 176.079 176.117 -0.001 0.000 0.985 4 I CA -0.796 60.503 61.300 -0.001 0.000 1.221 4 I CB 1.695 39.695 38.000 -0.001 0.000 1.366 4 I HN 0.399 nan 8.210 nan 0.000 0.467 5 R N 7.155 127.654 120.500 -0.001 0.000 2.387 5 R HA 0.714 5.054 4.340 0.000 0.000 0.314 5 R C -1.243 175.056 176.300 -0.002 0.000 0.958 5 R CA -0.555 55.544 56.100 -0.001 0.000 0.846 5 R CB 1.208 31.507 30.300 -0.001 0.000 1.147 5 R HN 0.744 nan 8.270 nan 0.000 0.447 6 I N 0.325 120.894 120.570 -0.001 0.000 2.436 6 I HA 0.537 4.707 4.170 0.000 0.000 0.289 6 I C -1.066 175.049 176.117 -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 6.797 127.194 120.400 -0.004 0.000 2.274 7 K HA 0.685 5.005 4.320 0.000 0.000 0.262 7 K C -1.662 174.933 176.600 -0.008 0.000 0.961 7 K CA -0.653 55.631 56.287 -0.005 0.000 0.833 7 K CB 1.537 34.033 32.500 -0.007 0.000 1.102 7 K HN 0.788 nan 8.250 nan 0.000 0.436 8 L N 6.060 127.279 121.223 -0.006 0.000 2.377 8 L HA 0.465 4.805 4.340 0.000 0.000 0.270 8 L C -0.213 176.649 176.870 -0.013 0.000 0.991 8 L CA -0.869 53.966 54.840 -0.008 0.000 0.851 8 L CB 1.409 43.468 42.059 -0.000 0.000 1.218 8 L HN 0.605 nan 8.230 nan 0.000 0.420 9 R N 1.864 122.344 120.500 -0.035 0.000 2.457 9 R HA 0.896 5.236 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 -0.523 55.538 56.100 -0.065 0.000 1.025 9 R CB 1.532 31.776 30.300 -0.094 0.000 1.063 9 R HN 0.568 nan 8.270 nan 0.000 0.493 10 G N 1.180 109.907 108.800 -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 -1.006 173.777 174.900 -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 0.071 119.963 119.950 -0.098 0.000 2.103 11 F HA 0.187 4.714 4.527 0.000 0.000 0.278 11 F C 1.535 177.232 175.800 -0.171 0.000 1.176 11 F CA 0.559 58.447 58.000 -0.186 0.000 1.116 11 F CB 0.172 39.120 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 1.178 177.650 176.300 0.286 0.000 1.160 12 D CA 0.327 54.458 54.000 0.218 0.000 0.877 12 D CB 0.282 41.169 40.800 0.145 0.000 1.150 12 D HN 0.361 nan 8.370 nan 0.000 0.494 13 H N 4.103 123.353 119.070 0.301 0.000 2.545 13 H HA -0.010 4.546 4.556 0.000 0.000 0.282 13 H C 0.683 176.089 175.328 0.130 0.000 1.020 13 H CA 1.031 57.255 56.048 0.294 0.000 1.243 13 H CB 0.302 30.153 29.762 0.149 0.000 1.377 13 H HN 0.427 nan 8.280 nan 0.000 0.581 14 K N -0.042 120.172 120.400 -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 0.077 32.464 32.500 -0.188 0.000 0.741 14 K HN 0.140 nan 8.250 nan 0.000 0.452 15 T N 1.335 115.869 114.554 -0.034 0.000 2.995 15 T HA 0.001 4.351 4.350 0.000 0.000 0.269 15 T C 1.678 176.379 174.700 0.001 0.000 1.091 15 T CA 0.457 62.555 62.100 -0.004 0.000 1.128 15 T CB 0.064 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 1.219 122.451 121.223 0.015 0.000 2.093 16 L HA -0.002 4.338 4.340 0.000 0.000 0.208 16 L C 2.288 179.156 176.870 -0.002 0.000 1.085 16 L CA 1.725 56.579 54.840 0.024 0.000 0.755 16 L CB -1.094 41.008 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 1.332 55.304 54.000 -0.046 0.000 0.833 17 D CB 0.262 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 0.421 123.219 122.820 -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 -0.701 114.994 115.700 -0.008 0.000 2.336 19 S HA 0.108 4.578 4.470 0.000 0.000 0.216 19 S C 2.272 176.870 174.600 -0.003 0.000 1.032 19 S CA 1.268 59.467 58.200 -0.003 0.000 0.973 19 S CB -0.508 62.693 63.200 0.001 0.000 0.888 19 S HN 0.766 nan 8.310 nan 0.000 0.455 20 A N 1.048 123.867 122.820 -0.002 0.000 1.883 20 A HA -0.185 4.135 4.320 0.000 0.000 0.217 20 A C 2.174 179.756 177.584 -0.003 0.000 1.186 20 A CA 1.916 53.952 52.037 -0.001 0.000 0.624 20 A CB -0.998 18.003 19.000 0.002 0.000 0.822 20 A HN 0.706 nan 8.150 nan 0.000 0.444 21 Q N -0.787 119.009 119.800 -0.006 0.000 2.170 21 Q HA -0.170 4.170 4.340 0.000 0.000 0.203 21 Q C 1.799 177.796 176.000 -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 28.694 28.738 -0.009 0.000 0.907 21 Q HN 0.488 nan 8.270 nan 0.000 0.433 22 K N 0.264 120.661 120.400 -0.005 0.000 2.097 22 K HA -0.121 4.199 4.320 0.000 0.000 0.205 22 K C 1.978 178.577 176.600 -0.002 0.000 1.050 22 K CA 0.845 57.130 56.287 -0.003 0.000 0.938 22 K CB -0.131 32.367 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 2.232 178.348 176.117 -0.001 0.000 1.117 23 I CA 0.706 62.005 61.300 -0.001 0.000 1.404 23 I CB -0.213 37.786 38.000 -0.001 0.000 1.071 23 I HN -0.180 nan 8.210 nan 0.000 0.419 24 V N 0.214 120.128 119.914 -0.001 0.000 2.358 24 V HA -0.239 3.881 4.120 0.000 0.000 0.246 24 V C 2.169 178.262 176.094 -0.001 0.000 1.047 24 V CA 1.911 64.210 62.300 -0.001 0.000 1.035 24 V CB -0.530 31.292 31.823 -0.001 0.000 0.658 24 V HN 0.469 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 0.150 4.500 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 57.207 56.400 -0.001 0.000 0.878 25 E CB 0.030 29.729 29.700 -0.002 0.000 0.845 25 E HN 0.544 nan 8.360 nan 0.000 0.488 26 A N 1.556 124.375 122.820 -0.001 0.000 1.930 26 A HA 0.118 4.438 4.320 0.000 0.000 0.215 26 A C 2.308 179.891 177.584 -0.001 0.000 1.176 26 A CA 1.189 53.226 52.037 -0.001 0.000 0.632 26 A CB -0.262 18.737 19.000 -0.001 0.000 0.819 26 A HN 0.213 nan 8.150 nan 0.000 0.445 27 A N -0.494 122.326 122.820 -0.001 0.000 2.209 27 A HA 0.019 4.339 4.320 0.000 0.000 0.212 27 A C 1.915 179.498 177.584 -0.000 0.000 1.158 27 A CA 0.624 52.660 52.037 -0.001 0.000 0.742 27 A CB -0.438 18.562 19.000 -0.001 0.000 0.790 27 A HN 0.484 nan 8.150 nan 0.000 0.472 28 R N -0.520 119.979 120.500 -0.001 0.000 2.357 28 R HA 0.028 4.368 4.340 0.000 0.000 0.202 28 R C 0.499 176.799 176.300 -0.000 0.000 1.047 28 R CA 0.580 56.680 56.100 -0.000 0.000 1.034 28 R CB -0.063 30.236 30.300 -0.000 0.000 0.875 28 R HN 0.396 nan 8.270 nan 0.000 0.473 29 R N -0.848 119.652 120.500 -0.000 0.000 2.700 29 R HA 0.122 4.462 4.340 0.000 0.000 0.399 29 R C 0.383 176.683 176.300 -0.000 0.000 1.115 29 R CA 0.044 56.143 56.100 -0.000 0.000 1.058 29 R CB 0.971 31.270 30.300 -0.000 0.000 1.389 29 R HN 0.138 nan 8.270 nan 0.000 0.582 30 S N -2.895 112.805 115.700 -0.000 0.000 5.096 30 S HA 0.156 4.626 4.470 0.000 0.000 0.162 30 S C 1.281 175.881 174.600 -0.000 0.000 1.106 30 S CA 0.180 58.380 58.200 -0.000 0.000 1.330 30 S CB -0.105 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 2.148 110.948 108.800 -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 0.862 nan 8.290 nan 0.000 0.480 32 A N -1.601 121.218 122.820 -0.000 0.000 2.889 32 A HA 0.427 4.747 4.320 0.000 0.000 0.200 32 A C 1.556 179.140 177.584 -0.000 0.000 1.799 32 A CA 1.379 53.416 52.037 -0.000 0.000 0.670 32 A CB -0.165 18.835 19.000 -0.000 0.000 1.241 32 A HN 0.431 nan 8.150 nan 0.000 0.479 33 Q N -1.489 118.311 119.800 -0.000 0.000 1.989 33 Q HA 0.427 4.767 4.340 0.000 0.000 0.215 33 Q C -1.544 174.455 176.000 -0.000 0.000 0.809 33 Q CA -0.006 55.796 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 0.533 120.446 119.914 -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 1.088 63.388 62.300 -0.000 0.000 2.064 34 V CB -0.443 31.380 31.823 -0.000 0.000 2.487 34 V HN 0.477 nan 8.190 nan 0.000 0.511 35 S N 2.875 118.575 115.700 -0.000 0.000 2.650 35 S HA 0.410 4.880 4.470 0.000 0.000 0.219 35 S C 0.932 175.532 174.600 0.000 0.000 0.960 35 S CA 1.455 59.655 58.200 0.000 0.000 0.925 35 S CB -0.844 62.356 63.200 0.000 0.000 0.775 35 S HN 2.805 nan 8.310 nan 0.000 0.525 36 G N 1.780 110.580 108.800 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 -3.145 171.755 174.900 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 0.026 63.128 63.100 0.002 0.000 0.819 37 P CB 0.037 31.738 31.700 0.002 0.000 0.927 38 I N 2.416 122.988 120.570 0.004 0.000 2.479 38 I HA 0.387 4.557 4.170 0.000 0.000 0.279 38 I C -1.746 174.374 176.117 0.006 0.000 1.102 38 I CA -3.099 58.203 61.300 0.004 0.000 1.196 38 I CB 1.464 39.465 38.000 0.002 0.000 1.427 38 I HN 0.011 nan 8.210 nan 0.000 0.503 39 P HA -0.157 nan 4.420 nan 0.000 0.214 39 P C 0.496 177.804 177.300 0.013 0.000 1.169 39 P CA 0.990 64.097 63.100 0.012 0.000 0.908 39 P CB 0.162 31.867 31.700 0.010 0.000 0.791 40 L N -3.949 117.279 121.223 0.008 0.000 0.585 40 L HA -0.076 4.264 4.340 0.000 0.000 0.356 40 L C -2.328 174.549 176.870 0.011 0.000 1.005 40 L CA -1.044 53.800 54.840 0.007 0.000 1.223 40 L CB -1.889 40.174 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 63.476 63.100 0.011 0.000 0.759 41 P CB 0.263 31.967 31.700 0.007 0.000 0.782 42 T N 4.811 119.385 114.554 0.033 0.000 2.780 42 T HA 0.256 4.606 4.350 0.000 0.000 0.294 42 T C 0.531 175.269 174.700 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 2.361 122.898 120.500 0.062 0.000 2.346 43 R HA 0.624 4.964 4.340 0.000 0.000 0.311 43 R C -1.001 175.325 176.300 0.044 0.000 0.983 43 R CA -0.733 55.389 56.100 0.038 0.000 0.880 43 R CB 1.438 31.750 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 0.059 176.147 176.094 -0.011 0.000 1.038 44 V CA -1.055 61.254 62.300 0.016 0.000 0.887 44 V CB 1.770 33.594 31.823 0.002 0.000 0.991 44 V HN 0.665 nan 8.190 nan 0.000 0.434 45 R N 4.033 124.520 120.500 -0.021 0.000 2.598 45 R HA 0.735 5.075 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 -0.847 55.224 56.100 -0.049 0.000 0.999 45 R CB 1.594 31.934 30.300 0.067 0.000 1.114 45 R HN 0.548 nan 8.270 nan 0.000 0.493 46 R N 1.653 121.989 120.500 -0.274 0.000 2.673 46 R HA 0.507 4.847 4.340 0.000 0.000 0.281 46 R C -1.005 175.091 176.300 -0.340 0.000 0.991 46 R CA -0.770 55.061 56.100 -0.448 0.000 0.896 46 R CB 1.742 31.896 30.300 -0.243 0.000 1.201 46 R HN 0.592 nan 8.270 nan 0.000 0.457 47 F N -1.433 118.560 119.950 0.072 0.000 2.574 47 F HA 0.477 5.004 4.527 0.000 0.000 0.313 47 F C -0.373 175.440 175.800 0.021 0.000 1.130 47 F CA -1.012 57.034 58.000 0.077 0.000 0.936 47 F CB 1.832 40.916 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 -0.327 174.393 174.700 0.034 0.000 1.009 48 T CA -0.614 61.525 62.100 0.065 0.000 0.949 48 T CB 1.225 70.153 68.868 0.099 0.000 0.946 48 T HN 0.493 nan 8.240 nan 0.000 0.453 49 V N 3.781 123.665 119.914 -0.050 0.000 2.769 49 V HA 0.519 4.639 4.120 0.000 0.000 0.312 49 V C 0.165 176.255 176.094 -0.008 0.000 1.058 49 V CA -1.241 61.075 62.300 0.027 0.000 0.952 49 V CB 1.777 33.696 31.823 0.160 0.000 1.019 49 V HN 0.787 nan 8.190 nan 0.000 0.445 50 I N 3.048 123.638 120.570 0.033 0.000 2.396 50 I HA 0.314 4.484 4.170 0.000 0.000 0.289 50 I C 0.926 177.065 176.117 0.038 0.000 1.056 50 I CA 0.060 61.377 61.300 0.029 0.000 1.365 50 I CB 0.187 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 3.873 124.372 120.500 -0.001 0.000 2.827 51 R HA 0.242 4.582 4.340 0.000 0.000 0.269 51 R C 0.731 177.031 176.300 -0.001 0.000 1.048 51 R CA 0.344 56.435 56.100 -0.014 0.000 1.173 51 R CB 0.217 30.470 30.300 -0.078 0.000 1.070 51 R HN 0.946 nan 8.270 nan 0.000 0.498 52 G N 3.580 112.381 108.800 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 -2.034 172.965 174.900 0.165 0.000 0.689 52 G CA -0.836 44.290 45.100 0.043 0.000 1.099 52 G HN 0.408 nan 8.290 nan 0.000 0.332 53 P HA 0.212 nan 4.420 nan 0.000 0.261 53 P C 0.136 177.635 177.300 0.333 0.000 1.165 53 P CA 0.952 64.166 63.100 0.191 0.000 0.759 53 P CB 0.101 31.883 31.700 0.138 0.000 0.772 54 F N 2.425 122.424 119.950 0.081 0.000 2.162 54 F HA -0.136 4.391 4.527 -0.000 0.000 0.528 54 F C -0.130 175.661 175.800 -0.014 0.000 1.297 54 F CA -0.020 58.001 58.000 0.036 0.000 1.692 54 F CB -1.323 37.690 39.000 0.023 0.000 2.712 54 F HN 0.620 nan 8.300 nan 0.000 0.722 55 K N 4.307 124.324 120.400 -0.638 0.000 4.405 55 K HA -0.207 4.113 4.320 0.000 0.000 0.287 55 K C -1.733 174.444 176.600 -0.704 0.000 0.905 55 K CA 2.085 57.936 56.287 -0.726 0.000 0.867 55 K CB -1.524 30.337 32.500 -1.067 0.000 1.652 55 K HN 0.929 nan 8.250 nan 0.000 0.435 56 H N 1.035 120.006 119.070 -0.166 0.000 3.017 56 H HA 0.190 4.746 4.556 0.000 0.000 0.340 56 H C -0.201 175.083 175.328 -0.073 0.000 1.014 56 H CA -1.011 54.975 56.048 -0.102 0.000 1.341 56 H CB 1.912 31.635 29.762 -0.065 0.000 1.739 56 H HN 0.429 nan 8.280 nan 0.000 0.506 57 K N 1.472 121.895 120.400 0.038 0.000 2.353 57 K HA 0.021 4.341 4.320 0.000 0.000 0.195 57 K C 0.029 176.641 176.600 0.020 0.000 1.031 57 K CA 0.107 56.403 56.287 0.014 0.000 1.079 57 K CB 0.699 33.193 32.500 -0.011 0.000 0.857 57 K HN 0.498 nan 8.250 nan 0.000 0.535 58 D N 0.043 120.467 120.400 0.041 0.000 2.306 58 D HA 0.059 4.699 4.640 0.000 0.000 0.282 58 D C 0.921 177.209 176.300 -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 -0.323 115.343 115.700 -0.055 0.000 4.157 59 S HA -0.341 4.129 4.470 0.000 0.000 0.539 59 S C 0.746 175.286 174.600 -0.100 0.000 1.854 59 S CA 2.180 60.320 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 0.520 nan 8.310 nan 0.000 0.457 60 R N 1.481 121.924 120.500 -0.096 0.000 3.797 60 R HA -0.103 4.237 4.340 0.000 0.000 0.502 60 R C -0.172 175.986 176.300 -0.237 0.000 0.241 60 R CA 1.775 57.784 56.100 -0.152 0.000 1.568 60 R CB -0.816 29.391 30.300 -0.155 0.000 1.016 60 R HN 1.013 nan 8.270 nan 0.000 0.558 61 E N -0.988 118.954 120.200 -0.431 0.000 7.152 61 E HA -0.102 4.248 4.350 0.000 0.000 0.381 61 E C -1.579 174.574 176.600 -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 2.482 121.287 119.070 -0.441 0.000 2.595 62 H HA 0.828 5.384 4.556 0.000 0.000 0.346 62 H C -0.309 174.621 175.328 -0.664 0.000 1.181 62 H CA -0.621 55.064 56.048 -0.605 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 -0.763 119.306 119.950 0.197 0.000 2.593 63 F HA 0.506 5.033 4.527 0.000 0.000 0.320 63 F C -0.471 175.157 175.800 -0.287 0.000 1.060 63 F CA -1.259 56.800 58.000 0.099 0.000 0.940 63 F CB 2.039 41.251 39.000 0.352 0.000 1.268 63 F HN 0.657 nan 8.300 nan 0.000 0.475 64 E N 1.370 121.551 120.200 -0.032 0.000 2.246 64 E HA 0.571 4.921 4.350 0.000 0.000 0.266 64 E C -1.951 174.616 176.600 -0.055 0.000 0.880 64 E CA -0.782 55.482 56.400 -0.227 0.000 0.762 64 E CB 2.269 31.884 29.700 -0.142 0.000 1.180 64 E HN 0.724 nan 8.360 nan 0.000 0.416 65 L N 4.052 125.249 121.223 -0.043 0.000 2.287 65 L HA 0.600 4.940 4.340 0.000 0.000 0.287 65 L C -0.875 176.103 176.870 0.179 0.000 1.022 65 L CA -0.607 54.349 54.840 0.195 0.000 0.814 65 L CB 0.527 42.813 42.059 0.379 0.000 1.217 65 L HN 0.736 nan 8.230 nan 0.000 0.420 66 R N 2.105 122.747 120.500 0.237 0.000 2.599 66 R HA 0.576 4.916 4.340 0.000 0.000 0.295 66 R C -1.154 175.142 176.300 -0.008 0.000 0.963 66 R CA -0.751 55.417 56.100 0.113 0.000 0.883 66 R CB 1.338 31.710 30.300 0.119 0.000 1.171 66 R HN 0.389 nan 8.270 nan 0.000 0.450 67 T N 2.925 117.461 114.554 -0.030 0.000 2.929 67 T HA 0.227 4.577 4.350 0.000 0.000 0.331 67 T C -0.502 174.225 174.700 0.045 0.000 1.120 67 T CA -0.560 61.471 62.100 -0.114 0.000 0.973 67 T CB -0.121 68.686 68.868 -0.101 0.000 1.036 67 T HN 0.496 nan 8.240 nan 0.000 0.502 68 H N 2.748 121.819 119.070 0.001 0.000 2.562 68 H HA 0.412 4.968 4.556 0.000 0.000 0.352 68 H C 0.194 175.520 175.328 -0.004 0.000 1.125 68 H CA -1.071 54.991 56.048 0.022 0.000 1.379 68 H CB 0.838 30.643 29.762 0.070 0.000 1.464 68 H HN 0.354 nan 8.280 nan 0.000 0.563 69 N N 1.838 120.616 118.700 0.130 0.000 2.328 69 N HA 0.403 5.143 4.740 0.000 0.000 0.299 69 N C -0.657 174.881 175.510 0.047 0.000 1.179 69 N CA -0.882 52.203 53.050 0.058 0.000 0.793 69 N CB 2.058 40.565 38.487 0.032 0.000 1.366 69 N HN 0.464 nan 8.380 nan 0.000 0.493 70 R N 1.073 121.589 120.500 0.027 0.000 2.621 70 R HA 0.410 4.750 4.340 0.000 0.000 0.284 70 R C 0.037 176.342 176.300 0.009 0.000 0.998 70 R CA -0.627 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 1.879 123.106 121.223 0.007 0.000 2.694 71 L HA 0.074 4.414 4.340 0.000 0.000 0.228 71 L C 1.293 178.164 176.870 0.002 0.000 1.048 71 L CA 0.774 55.617 54.840 0.004 0.000 0.887 71 L CB -0.177 41.884 42.059 0.003 0.000 1.265 71 L HN 0.506 nan 8.230 nan 0.000 0.492 72 V N 0.184 120.099 119.914 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 2.088 64.389 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 -1.219 119.181 120.400 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 1.286 55.286 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 1.502 122.071 120.570 -0.000 0.000 2.619 74 I HA 0.523 4.693 4.170 0.000 0.000 0.292 74 I C -0.112 176.005 176.117 -0.000 0.000 1.100 74 I CA -0.821 60.479 61.300 -0.000 0.000 1.043 74 I CB 1.614 39.613 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 -0.460 175.657 176.117 -0.000 0.000 1.026 75 I CA -0.846 60.453 61.300 -0.000 0.000 1.077 75 I CB 1.147 39.147 38.000 -0.000 0.000 1.262 75 I HN 0.590 nan 8.210 nan 0.000 0.461 76 N N 1.898 120.597 118.700 -0.000 0.000 2.573 76 N HA -0.095 4.645 4.740 0.000 0.000 0.275 76 N C -2.570 172.940 175.510 -0.000 0.000 1.208 76 N CA -0.010 53.039 53.050 -0.000 0.000 0.688 76 N CB -1.199 37.288 38.487 -0.000 0.000 0.882 76 N HN 0.326 nan 8.380 nan 0.000 0.548 77 P HA 0.327 nan 4.420 nan 0.000 0.293 77 P C -0.352 176.948 177.300 -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 2.297 120.996 118.700 -0.000 0.000 2.321 78 N HA 0.232 4.972 4.740 0.000 0.000 0.290 78 N C 1.142 176.652 175.510 -0.000 0.000 1.212 78 N CA -0.741 52.309 53.050 -0.000 0.000 0.767 78 N CB 1.794 40.281 38.487 -0.000 0.000 1.494 78 N HN 0.148 nan 8.380 nan 0.000 0.479 79 R N 1.026 121.526 120.500 -0.000 0.000 2.153 79 R HA -0.194 4.146 4.340 0.000 0.000 0.252 79 R C 1.480 177.780 176.300 -0.000 0.000 1.158 79 R CA 1.672 57.771 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 1.602 57.889 56.287 -0.000 0.000 0.945 80 K CB -0.043 32.457 32.500 -0.000 0.000 0.732 80 K HN 0.138 nan 8.250 nan 0.000 0.451 81 T N 0.525 115.079 114.554 -0.000 0.000 2.867 81 T HA -0.035 4.315 4.350 0.000 0.000 0.268 81 T C 0.978 175.678 174.700 -0.000 0.000 1.057 81 T CA 1.063 63.163 62.100 -0.000 0.000 1.136 81 T CB -0.192 68.676 68.868 -0.000 0.000 0.874 81 T HN 0.166 nan 8.240 nan 0.000 0.466 82 I N 1.283 121.853 120.570 -0.000 0.000 3.078 82 I HA 0.330 4.500 4.170 0.000 0.000 0.296 82 I C 1.170 177.287 176.117 -0.000 0.000 1.195 82 I CA 0.209 61.508 61.300 -0.000 0.000 1.542 82 I CB -0.169 37.831 38.000 -0.000 0.000 1.414 82 I HN 0.037 nan 8.210 nan 0.000 0.598 83 E N 0.566 120.766 120.200 -0.000 0.000 2.640 83 E HA 0.057 4.407 4.350 0.000 0.000 0.197 83 E C 1.364 177.964 176.600 -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 -0.004 119.796 119.800 -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 29.776 28.738 -0.000 0.000 1.083 84 Q HN 0.268 nan 8.270 nan 0.000 0.510 85 L N -1.860 119.363 121.223 -0.000 0.000 2.854 85 L HA 0.162 4.502 4.340 0.000 0.000 0.249 85 L C 1.876 178.746 176.870 -0.000 0.000 1.091 85 L CA -0.001 54.839 54.840 -0.001 0.000 0.935 85 L CB -0.059 42.000 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 0.540 176.840 176.300 -0.000 0.000 1.069 86 M CA 1.921 57.221 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 0.132 114.686 114.554 -0.000 0.000 3.741 87 T HA 0.427 4.777 4.350 0.000 0.000 0.242 87 T C -0.123 174.577 174.700 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 2.239 123.462 121.223 0.000 0.000 3.320 88 L HA 0.275 4.615 4.340 0.000 0.000 0.331 88 L C -0.369 176.501 176.870 0.000 0.000 1.306 88 L CA -0.561 54.279 54.840 0.000 0.000 0.892 88 L CB 0.533 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 0.283 4.923 4.640 0.000 0.000 0.249 89 D C 0.470 176.771 176.300 0.001 0.000 1.052 89 D CA -0.450 53.551 54.000 0.001 0.000 0.909 89 D CB 2.856 43.657 40.800 0.001 0.000 1.186 89 D HN 0.067 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 -1.412 175.460 176.870 0.004 0.000 1.043 90 L CA -0.422 54.419 54.840 0.002 0.000 0.876 90 L CB -0.158 41.902 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 0.427 63.532 63.100 0.007 0.000 0.771 91 P CB 1.363 33.067 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 1.560 176.276 174.700 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 68.432 68.868 0.018 0.000 0.962 92 T HN 0.524 nan 8.240 nan 0.000 0.506 93 G N 0.772 109.592 108.800 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 0.121 45.252 45.100 0.051 0.000 0.770 93 G HN 0.470 nan 8.290 nan 0.000 0.543 94 V N -0.244 119.681 119.914 0.017 0.000 2.732 94 V HA 0.548 4.668 4.120 0.000 0.000 0.310 94 V C -0.508 175.583 176.094 -0.005 0.000 1.053 94 V CA -1.214 61.087 62.300 0.002 0.000 0.957 94 V CB 2.160 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 2.561 122.750 120.200 -0.017 0.000 2.210 95 E HA 0.540 4.890 4.350 0.000 0.000 0.266 95 E C -1.115 175.477 176.600 -0.015 0.000 0.883 95 E CA -0.814 55.576 56.400 -0.017 0.000 0.761 95 E CB 1.953 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 1.152 121.716 120.570 -0.010 0.000 2.428 96 I HA 0.398 4.568 4.170 0.000 0.000 0.289 96 I C -0.306 175.805 176.117 -0.009 0.000 1.019 96 I CA -0.396 60.900 61.300 -0.008 0.000 1.351 96 I CB 1.037 39.034 38.000 -0.005 0.000 1.412 96 I HN 0.241 nan 8.210 nan 0.000 0.513 97 E N 7.822 128.016 120.200 -0.009 0.000 2.518 97 E HA 0.474 4.824 4.350 0.000 0.000 0.240 97 E C -0.877 175.720 176.600 -0.006 0.000 0.996 97 E CA -0.270 56.126 56.400 -0.008 0.000 0.768 97 E CB 1.960 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 2.125 122.693 120.570 -0.005 0.000 2.336 98 I HA 0.357 4.527 4.170 0.000 0.000 0.292 98 I C 0.506 176.622 176.117 -0.003 0.000 0.991 98 I CA -0.336 60.962 61.300 -0.003 0.000 1.227 98 I CB 1.051 39.049 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 0.698 5.018 4.320 0.000 0.000 0.254 99 K C -0.544 176.055 176.600 -0.002 0.000 1.062 99 K CA -0.806 55.480 56.287 -0.002 0.000 0.884 99 K CB 2.203 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