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 1yl4_1_M 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 0.000 176.599 176.600 -0.002 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 4 I N 0.889 121.458 120.570 -0.002 0.000 2.689 4 I HA 0.531 4.701 4.170 -0.000 0.000 0.299 4 I C -0.707 175.408 176.117 -0.003 0.000 1.059 4 I CA -1.061 60.237 61.300 -0.003 0.000 1.055 4 I CB 2.405 40.403 38.000 -0.003 0.000 1.243 4 I HN 0.459 nan 8.210 nan 0.000 0.425 5 R N 6.575 127.073 120.500 -0.003 0.000 2.445 5 R HA 0.727 5.067 4.340 -0.000 0.000 0.308 5 R C -1.410 174.887 176.300 -0.005 0.000 0.961 5 R CA -0.451 55.647 56.100 -0.003 0.000 0.862 5 R CB 1.235 31.533 30.300 -0.003 0.000 1.144 5 R HN 0.661 nan 8.270 nan 0.000 0.447 6 I N 0.457 121.024 120.570 -0.005 0.000 2.436 6 I HA 0.525 4.695 4.170 -0.000 0.000 0.289 6 I C -0.994 175.119 176.117 -0.006 0.000 1.010 6 I CA -0.945 60.352 61.300 -0.006 0.000 1.098 6 I CB 2.118 40.114 38.000 -0.007 0.000 1.266 6 I HN 0.511 nan 8.210 nan 0.000 0.434 7 K N 6.627 127.022 120.400 -0.008 0.000 2.425 7 K HA 0.627 4.947 4.320 -0.000 0.000 0.259 7 K C -1.578 175.014 176.600 -0.014 0.000 0.978 7 K CA -0.487 55.795 56.287 -0.008 0.000 0.883 7 K CB 1.670 34.165 32.500 -0.008 0.000 1.110 7 K HN 0.702 nan 8.250 nan 0.000 0.436 8 L N 5.641 126.857 121.223 -0.013 0.000 2.319 8 L HA 0.491 4.831 4.340 -0.000 0.000 0.281 8 L C -0.358 176.498 176.870 -0.024 0.000 1.005 8 L CA -0.845 53.982 54.840 -0.022 0.000 0.828 8 L CB 1.327 43.374 42.059 -0.019 0.000 1.227 8 L HN 0.577 nan 8.230 nan 0.000 0.415 9 R N 2.567 123.041 120.500 -0.045 0.000 2.404 9 R HA 0.868 5.208 4.340 -0.000 0.000 0.291 9 R C -0.141 176.098 176.300 -0.101 0.000 1.025 9 R CA -0.630 55.434 56.100 -0.060 0.000 0.991 9 R CB 1.423 31.675 30.300 -0.080 0.000 1.053 9 R HN 0.572 nan 8.270 nan 0.000 0.479 10 G N 0.717 109.455 108.800 -0.103 0.000 2.682 10 G HA2 0.419 4.379 3.960 -0.000 0.000 0.290 10 G HA3 0.419 4.379 3.960 -0.000 0.000 0.290 10 G C -1.015 173.782 174.900 -0.172 0.000 1.425 10 G CA -0.882 44.127 45.100 -0.151 0.000 0.807 10 G HN 0.551 nan 8.290 nan 0.000 0.482 11 F N -0.699 119.127 119.950 -0.206 0.000 2.414 11 F HA 0.222 4.749 4.527 -0.000 0.000 0.255 11 F C 1.417 176.983 175.800 -0.390 0.000 1.032 11 F CA -0.131 57.694 58.000 -0.292 0.000 1.049 11 F CB 0.410 39.336 39.000 -0.124 0.000 1.140 11 F HN 0.326 nan 8.300 nan 0.000 0.643 12 D N 1.539 121.999 120.400 0.099 0.000 2.479 12 D HA -0.166 4.474 4.640 -0.000 0.000 0.257 12 D C 0.715 177.069 176.300 0.091 0.000 1.230 12 D CA 0.096 54.147 54.000 0.085 0.000 0.912 12 D CB 0.262 41.117 40.800 0.092 0.000 1.130 12 D HN 0.452 nan 8.370 nan 0.000 0.515 13 H N 3.863 122.980 119.070 0.079 0.000 2.568 13 H HA -0.017 4.539 4.556 -0.000 0.000 0.287 13 H C 0.028 175.436 175.328 0.133 0.000 1.084 13 H CA 0.603 56.805 56.048 0.256 0.000 1.203 13 H CB 0.157 30.166 29.762 0.412 0.000 1.319 13 H HN 0.469 nan 8.280 nan 0.000 0.628 14 K N -0.651 119.683 120.400 -0.110 0.000 2.312 14 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 14 K C 2.110 178.660 176.600 -0.084 0.000 1.121 14 K CA 0.747 56.933 56.287 -0.168 0.000 0.923 14 K CB -0.115 32.370 32.500 -0.024 0.000 1.162 14 K HN 0.163 nan 8.250 nan 0.000 0.478 15 T N 2.326 116.863 114.554 -0.029 0.000 2.721 15 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 15 T C 1.833 176.515 174.700 -0.029 0.000 1.038 15 T CA 1.059 63.147 62.100 -0.020 0.000 1.145 15 T CB -0.074 68.790 68.868 -0.006 0.000 0.858 15 T HN -0.018 nan 8.240 nan 0.000 0.459 16 L N 0.957 122.161 121.223 -0.032 0.000 2.141 16 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 16 L C 2.486 179.336 176.870 -0.032 0.000 1.094 16 L CA 1.756 56.582 54.840 -0.023 0.000 0.763 16 L CB -1.167 40.892 42.059 0.001 0.000 0.908 16 L HN 0.419 nan 8.230 nan 0.000 0.437 17 D N 0.054 120.417 120.400 -0.062 0.000 2.084 17 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 17 D C 2.153 178.427 176.300 -0.042 0.000 0.985 17 D CA 1.480 55.441 54.000 -0.065 0.000 0.826 17 D CB 0.371 41.102 40.800 -0.115 0.000 0.978 17 D HN 0.235 nan 8.370 nan 0.000 0.456 18 A N 0.795 123.591 122.820 -0.040 0.000 1.873 18 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 18 A C 2.397 179.969 177.584 -0.019 0.000 1.193 18 A CA 2.385 54.407 52.037 -0.025 0.000 0.629 18 A CB -0.953 18.035 19.000 -0.020 0.000 0.826 18 A HN 0.219 nan 8.150 nan 0.000 0.447 19 S N -0.753 114.935 115.700 -0.020 0.000 2.354 19 S HA -0.105 4.365 4.470 -0.000 0.000 0.219 19 S C 2.264 176.856 174.600 -0.014 0.000 1.035 19 S CA 1.939 60.130 58.200 -0.016 0.000 1.037 19 S CB -0.617 62.572 63.200 -0.018 0.000 0.956 19 S HN 0.904 nan 8.310 nan 0.000 0.428 20 A N 0.770 123.581 122.820 -0.014 0.000 1.908 20 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 20 A C 2.178 179.756 177.584 -0.010 0.000 1.181 20 A CA 1.989 54.020 52.037 -0.011 0.000 0.627 20 A CB -0.964 18.031 19.000 -0.009 0.000 0.818 20 A HN 0.748 nan 8.150 nan 0.000 0.445 21 Q N -0.547 119.246 119.800 -0.012 0.000 2.079 21 Q HA -0.191 4.149 4.340 -0.000 0.000 0.200 21 Q C 1.995 177.990 176.000 -0.008 0.000 0.974 21 Q CA 1.497 57.294 55.803 -0.010 0.000 0.840 21 Q CB -0.125 28.605 28.738 -0.013 0.000 0.898 21 Q HN 0.526 nan 8.270 nan 0.000 0.430 22 K N 0.284 120.679 120.400 -0.009 0.000 2.032 22 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 22 K C 2.092 178.688 176.600 -0.007 0.000 1.048 22 K CA 1.172 57.454 56.287 -0.008 0.000 0.927 22 K CB -0.284 32.211 32.500 -0.008 0.000 0.712 22 K HN 0.220 nan 8.250 nan 0.000 0.441 23 I N 0.767 121.333 120.570 -0.007 0.000 2.091 23 I HA -0.288 3.882 4.170 -0.000 0.000 0.239 23 I C 2.357 178.471 176.117 -0.005 0.000 1.061 23 I CA 1.118 62.414 61.300 -0.006 0.000 1.317 23 I CB -0.716 37.281 38.000 -0.007 0.000 1.031 23 I HN -0.130 nan 8.210 nan 0.000 0.401 24 V N 0.336 120.247 119.914 -0.005 0.000 2.324 24 V HA -0.318 3.802 4.120 -0.000 0.000 0.250 24 V C 2.234 178.326 176.094 -0.003 0.000 1.060 24 V CA 2.288 64.586 62.300 -0.004 0.000 1.042 24 V CB -0.863 30.958 31.823 -0.004 0.000 0.650 24 V HN 0.529 nan 8.190 nan 0.000 0.450 25 E N -0.225 119.973 120.200 -0.004 0.000 2.201 25 E HA 0.137 4.487 4.350 -0.000 0.000 0.193 25 E C 2.254 178.852 176.600 -0.003 0.000 0.957 25 E CA 0.824 57.222 56.400 -0.003 0.000 0.858 25 E CB -0.199 29.500 29.700 -0.003 0.000 0.816 25 E HN 0.558 nan 8.360 nan 0.000 0.475 26 A N 2.148 124.966 122.820 -0.003 0.000 1.832 26 A HA -0.023 4.297 4.320 -0.000 0.000 0.214 26 A C 2.464 180.047 177.584 -0.003 0.000 1.200 26 A CA 1.565 53.600 52.037 -0.003 0.000 0.610 26 A CB -0.936 18.062 19.000 -0.004 0.000 0.842 26 A HN 0.249 nan 8.150 nan 0.000 0.444 27 A N -0.693 122.125 122.820 -0.003 0.000 2.194 27 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 27 A C 1.888 179.471 177.584 -0.003 0.000 1.162 27 A CA 1.322 53.358 52.037 -0.003 0.000 0.674 27 A CB -0.562 18.436 19.000 -0.003 0.000 0.789 27 A HN 0.481 nan 8.150 nan 0.000 0.470 28 R N -0.264 120.235 120.500 -0.002 0.000 2.858 28 R HA 0.099 4.439 4.340 -0.000 0.000 0.228 28 R C -0.163 176.136 176.300 -0.002 0.000 1.471 28 R CA 0.283 56.382 56.100 -0.002 0.000 1.342 28 R CB -0.228 30.071 30.300 -0.002 0.000 1.152 28 R HN 0.441 nan 8.270 nan 0.000 0.521 29 R N -1.331 119.168 120.500 -0.002 0.000 2.522 29 R HA 0.069 4.409 4.340 -0.000 0.000 0.373 29 R C -0.110 176.189 176.300 -0.002 0.000 1.062 29 R CA 0.237 56.336 56.100 -0.002 0.000 1.167 29 R CB 0.956 31.255 30.300 -0.002 0.000 1.378 29 R HN 0.272 nan 8.270 nan 0.000 0.662 30 S N -3.213 112.486 115.700 -0.002 0.000 2.365 30 S HA -0.014 4.456 4.470 -0.000 0.000 0.126 30 S C 0.959 175.558 174.600 -0.002 0.000 0.626 30 S CA 0.032 58.231 58.200 -0.002 0.000 1.493 30 S CB -0.361 62.838 63.200 -0.002 0.000 0.946 30 S HN 0.309 nan 8.310 nan 0.000 0.277 31 G N 1.564 110.362 108.800 -0.002 0.000 2.504 31 G HA2 0.657 4.617 3.960 -0.000 0.000 0.257 31 G HA3 0.657 4.617 3.960 -0.000 0.000 0.257 31 G C 1.245 176.144 174.900 -0.002 0.000 1.451 31 G CA 0.134 45.233 45.100 -0.002 0.000 1.059 31 G HN 0.941 nan 8.290 nan 0.000 0.550 32 A N -1.745 121.074 122.820 -0.001 0.000 1.834 32 A HA 0.079 4.399 4.320 -0.000 0.000 0.216 32 A C 1.731 179.314 177.584 -0.001 0.000 1.203 32 A CA 2.423 54.459 52.037 -0.001 0.000 0.621 32 A CB -0.375 18.624 19.000 -0.001 0.000 0.841 32 A HN 0.579 nan 8.150 nan 0.000 0.446 33 Q N -3.239 116.560 119.800 -0.001 0.000 1.472 33 Q HA 0.256 4.596 4.340 -0.000 0.000 0.141 33 Q C -1.353 174.646 176.000 -0.001 0.000 0.779 33 Q CA 0.275 56.077 55.803 -0.001 0.000 0.683 33 Q CB 1.055 29.792 28.738 -0.001 0.000 1.193 33 Q HN 0.549 nan 8.270 nan 0.000 0.335 34 V N 0.945 120.859 119.914 -0.001 0.000 3.345 34 V HA -0.225 3.895 4.120 -0.000 0.000 0.481 34 V C 0.819 176.912 176.094 -0.001 0.000 0.682 34 V CA 1.006 63.306 62.300 -0.002 0.000 2.024 34 V CB -0.332 31.490 31.823 -0.002 0.000 2.475 34 V HN 0.467 nan 8.190 nan 0.000 0.501 35 S N 3.199 118.899 115.700 -0.001 0.000 2.595 35 S HA 0.314 4.784 4.470 -0.000 0.000 0.235 35 S C 1.000 175.600 174.600 -0.000 0.000 0.974 35 S CA 1.543 59.743 58.200 -0.000 0.000 0.942 35 S CB -0.701 62.499 63.200 -0.000 0.000 0.766 35 S HN 2.850 nan 8.310 nan 0.000 0.536 36 G N 1.860 110.660 108.800 -0.000 0.000 2.764 36 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 36 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 36 G C -2.770 172.130 174.900 0.000 0.000 1.258 36 G CA -0.526 44.574 45.100 -0.000 0.000 0.846 36 G HN 0.315 nan 8.290 nan 0.000 0.596 37 P HA 0.135 nan 4.420 nan 0.000 0.256 37 P C 0.638 177.940 177.300 0.003 0.000 1.189 37 P CA 0.568 63.668 63.100 0.001 0.000 0.808 37 P CB -0.230 31.469 31.700 -0.002 0.000 0.793 38 I N 2.392 122.964 120.570 0.005 0.000 2.692 38 I HA 0.324 4.494 4.170 -0.000 0.000 0.285 38 I C -1.612 174.511 176.117 0.010 0.000 1.191 38 I CA -3.029 58.275 61.300 0.006 0.000 1.128 38 I CB 1.260 39.262 38.000 0.004 0.000 1.585 38 I HN 0.039 nan 8.210 nan 0.000 0.558 39 P HA -0.255 nan 4.420 nan 0.000 0.214 39 P C 0.354 177.667 177.300 0.023 0.000 0.989 39 P CA 1.385 64.498 63.100 0.023 0.000 1.008 39 P CB 0.058 31.774 31.700 0.026 0.000 0.747 40 L N -4.437 116.796 121.223 0.018 0.000 0.950 40 L HA -0.051 4.289 4.340 -0.000 0.000 0.413 40 L C -2.344 174.537 176.870 0.019 0.000 1.003 40 L CA -0.938 53.911 54.840 0.015 0.000 1.192 40 L CB -1.983 40.085 42.059 0.014 0.000 1.082 40 L HN 0.199 nan 8.230 nan 0.000 0.611 41 P HA -0.157 nan 4.420 nan 0.000 0.216 41 P C 0.296 177.607 177.300 0.020 0.000 0.986 41 P CA 0.794 63.900 63.100 0.009 0.000 0.901 41 P CB -0.241 31.463 31.700 0.007 0.000 0.876 42 T N 4.727 119.288 114.554 0.013 0.000 2.906 42 T HA 0.121 4.471 4.350 -0.000 0.000 0.320 42 T C 0.928 175.648 174.700 0.032 0.000 1.088 42 T CA 0.050 62.169 62.100 0.031 0.000 1.120 42 T CB 0.494 69.329 68.868 -0.055 0.000 1.000 42 T HN 0.334 nan 8.240 nan 0.000 0.550 43 R N 0.706 121.246 120.500 0.066 0.000 2.744 43 R HA 0.718 5.058 4.340 -0.000 0.000 0.279 43 R C -1.556 174.778 176.300 0.056 0.000 0.977 43 R CA -0.840 55.286 56.100 0.044 0.000 0.906 43 R CB 2.215 32.538 30.300 0.039 0.000 1.197 43 R HN 0.348 nan 8.270 nan 0.000 0.463 44 V N 2.844 122.767 119.914 0.014 0.000 2.709 44 V HA 0.497 4.617 4.120 -0.000 0.000 0.308 44 V C -0.622 175.433 176.094 -0.065 0.000 1.062 44 V CA -1.047 61.248 62.300 -0.008 0.000 0.901 44 V CB 2.197 34.003 31.823 -0.028 0.000 1.003 44 V HN 0.593 nan 8.190 nan 0.000 0.425 45 R N 4.098 124.528 120.500 -0.117 0.000 2.460 45 R HA 0.714 5.054 4.340 -0.000 0.000 0.303 45 R C -0.804 175.195 176.300 -0.502 0.000 0.968 45 R CA -0.739 55.206 56.100 -0.258 0.000 0.889 45 R CB 1.882 32.042 30.300 -0.233 0.000 1.123 45 R HN 0.587 nan 8.270 nan 0.000 0.455 46 R N 2.556 122.722 120.500 -0.558 0.000 2.686 46 R HA 0.546 4.886 4.340 -0.000 0.000 0.283 46 R C -0.881 175.134 176.300 -0.475 0.000 0.978 46 R CA -0.790 54.982 56.100 -0.547 0.000 0.897 46 R CB 1.712 31.874 30.300 -0.229 0.000 1.192 46 R HN 0.442 nan 8.270 nan 0.000 0.457 47 F N -1.298 118.748 119.950 0.160 0.000 2.574 47 F HA 0.503 5.030 4.527 0.000 0.000 0.313 47 F C -0.151 175.775 175.800 0.210 0.000 1.130 47 F CA -1.136 56.978 58.000 0.191 0.000 0.936 47 F CB 1.506 40.638 39.000 0.220 0.000 1.219 47 F HN 0.138 nan 8.300 nan 0.000 0.445 48 T N 2.420 117.171 114.554 0.328 0.000 2.925 48 T HA 0.836 5.186 4.350 -0.000 0.000 0.285 48 T C -0.499 174.260 174.700 0.099 0.000 1.021 48 T CA -0.554 61.640 62.100 0.157 0.000 1.042 48 T CB 2.373 71.306 68.868 0.108 0.000 1.037 48 T HN 0.512 nan 8.240 nan 0.000 0.481 49 V N 1.590 121.497 119.914 -0.011 0.000 3.156 49 V HA 0.541 4.661 4.120 -0.000 0.000 0.310 49 V C -0.817 175.271 176.094 -0.010 0.000 1.234 49 V CA -1.033 61.289 62.300 0.038 0.000 1.065 49 V CB 2.274 34.169 31.823 0.119 0.000 1.088 49 V HN 0.758 nan 8.190 nan 0.000 0.451 50 I N 2.024 122.610 120.570 0.027 0.000 2.304 50 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 50 I C 0.790 176.924 176.117 0.029 0.000 1.018 50 I CA -0.243 61.072 61.300 0.024 0.000 1.260 50 I CB 0.881 38.917 38.000 0.060 0.000 1.390 50 I HN 0.555 nan 8.210 nan 0.000 0.475 51 R N 3.553 124.041 120.500 -0.020 0.000 2.954 51 R HA 0.210 4.550 4.340 -0.000 0.000 0.276 51 R C 0.591 176.905 176.300 0.022 0.000 1.218 51 R CA 0.142 56.224 56.100 -0.030 0.000 1.149 51 R CB 0.051 30.286 30.300 -0.109 0.000 1.112 51 R HN 0.848 nan 8.270 nan 0.000 0.577 52 G N 3.241 112.047 108.800 0.011 0.000 2.376 52 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.226 52 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.226 52 G C -2.059 172.988 174.900 0.245 0.000 0.268 52 G CA -0.595 44.576 45.100 0.118 0.000 1.066 52 G HN 0.388 nan 8.290 nan 0.000 0.474 53 P HA 0.143 nan 4.420 nan 0.000 0.264 53 P C 0.259 177.724 177.300 0.276 0.000 1.173 53 P CA 0.798 64.010 63.100 0.187 0.000 0.761 53 P CB 0.301 32.089 31.700 0.147 0.000 0.794 54 F N 1.727 121.693 119.950 0.027 0.000 2.134 54 F HA -0.202 4.325 4.527 -0.000 0.000 0.495 54 F C -0.041 175.675 175.800 -0.139 0.000 1.259 54 F CA 0.241 58.221 58.000 -0.034 0.000 1.591 54 F CB -1.620 37.357 39.000 -0.038 0.000 2.539 54 F HN 0.795 nan 8.300 nan 0.000 0.726 55 K N 4.712 124.938 120.400 -0.289 0.000 5.551 55 K HA -0.142 4.178 4.320 -0.000 0.000 0.637 55 K C -1.222 174.956 176.600 -0.704 0.000 1.964 55 K CA 1.782 57.751 56.287 -0.529 0.000 1.444 55 K CB -0.695 31.314 32.500 -0.817 0.000 1.845 55 K HN 1.354 nan 8.250 nan 0.000 0.279 56 H N 1.789 120.764 119.070 -0.159 0.000 5.612 56 H HA 0.056 4.612 4.556 -0.000 0.000 0.830 56 H C -0.516 174.766 175.328 -0.077 0.000 1.983 56 H CA -0.457 55.518 56.048 -0.122 0.000 1.534 56 H CB 0.443 30.139 29.762 -0.109 0.000 4.081 56 H HN 0.714 nan 8.280 nan 0.000 0.615 57 K N 1.216 121.641 120.400 0.042 0.000 2.720 57 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 57 K C -0.208 176.396 176.600 0.006 0.000 1.000 57 K CA 0.976 57.273 56.287 0.015 0.000 1.067 57 K CB 0.292 32.792 32.500 -0.000 0.000 0.861 57 K HN 0.451 nan 8.250 nan 0.000 0.492 58 D N -2.457 117.948 120.400 0.009 0.000 2.410 58 D HA -0.041 4.599 4.640 -0.000 0.000 0.218 58 D C 0.925 177.177 176.300 -0.080 0.000 1.359 58 D CA 0.095 54.071 54.000 -0.040 0.000 1.348 58 D CB -0.177 40.596 40.800 -0.046 0.000 1.797 58 D HN 0.000 nan 8.370 nan 0.000 0.409 59 S N 1.211 116.841 115.700 -0.118 0.000 2.396 59 S HA -0.358 4.112 4.470 -0.000 0.000 0.476 59 S C 0.834 175.343 174.600 -0.153 0.000 1.048 59 S CA 2.480 60.569 58.200 -0.185 0.000 2.784 59 S CB -0.689 62.410 63.200 -0.169 0.000 2.036 59 S HN 0.309 nan 8.310 nan 0.000 0.520 60 R N 1.189 121.610 120.500 -0.132 0.000 3.167 60 R HA -0.102 4.238 4.340 -0.000 0.000 0.690 60 R C 0.402 176.549 176.300 -0.256 0.000 0.241 60 R CA 1.794 57.784 56.100 -0.183 0.000 2.111 60 R CB -0.437 29.741 30.300 -0.203 0.000 0.725 60 R HN 0.854 nan 8.270 nan 0.000 0.668 61 E N -2.846 117.108 120.200 -0.409 0.000 5.926 61 E HA 0.064 4.414 4.350 -0.000 0.000 0.547 61 E C -1.863 174.393 176.600 -0.574 0.000 1.334 61 E CA -0.036 56.052 56.400 -0.519 0.000 2.995 61 E CB -0.231 29.291 29.700 -0.296 0.000 0.819 61 E HN 0.856 nan 8.360 nan 0.000 0.266 62 H N -1.100 117.733 119.070 -0.395 0.000 3.003 62 H HA 0.705 5.261 4.556 -0.000 0.000 0.327 62 H C -1.341 173.699 175.328 -0.480 0.000 1.353 62 H CA -0.869 54.880 56.048 -0.499 0.000 1.142 62 H CB -0.044 29.619 29.762 -0.164 0.000 1.864 62 H HN 0.371 nan 8.280 nan 0.000 0.529 63 F N -0.700 119.444 119.950 0.325 0.000 2.611 63 F HA 0.695 5.222 4.527 -0.000 0.000 0.324 63 F C -0.121 175.857 175.800 0.296 0.000 1.061 63 F CA -1.194 56.970 58.000 0.273 0.000 0.954 63 F CB 1.725 40.879 39.000 0.256 0.000 1.301 63 F HN 0.737 nan 8.300 nan 0.000 0.482 64 E N 0.683 121.115 120.200 0.387 0.000 2.266 64 E HA 0.667 5.017 4.350 -0.000 0.000 0.268 64 E C -1.953 174.737 176.600 0.150 0.000 0.879 64 E CA -0.905 55.561 56.400 0.111 0.000 0.762 64 E CB 2.723 32.415 29.700 -0.012 0.000 1.199 64 E HN 0.770 nan 8.360 nan 0.000 0.422 65 L N 3.485 124.720 121.223 0.019 0.000 2.345 65 L HA 0.526 4.866 4.340 -0.000 0.000 0.274 65 L C -0.910 176.014 176.870 0.091 0.000 0.999 65 L CA -0.587 54.312 54.840 0.098 0.000 0.849 65 L CB 0.550 42.824 42.059 0.357 0.000 1.220 65 L HN 0.751 nan 8.230 nan 0.000 0.422 66 R N 1.988 122.565 120.500 0.129 0.000 2.711 66 R HA 0.761 5.101 4.340 -0.000 0.000 0.284 66 R C -1.270 175.293 176.300 0.439 0.000 0.968 66 R CA -0.679 55.569 56.100 0.248 0.000 0.924 66 R CB 1.844 32.289 30.300 0.242 0.000 1.162 66 R HN 0.301 nan 8.270 nan 0.000 0.465 67 T N 2.130 116.902 114.554 0.363 0.000 2.824 67 T HA 0.387 4.737 4.350 -0.000 0.000 0.282 67 T C -0.852 174.094 174.700 0.411 0.000 0.993 67 T CA -0.667 61.608 62.100 0.291 0.000 0.967 67 T CB 0.865 69.808 68.868 0.125 0.000 0.960 67 T HN 0.594 nan 8.240 nan 0.000 0.441 68 H N 1.830 120.964 119.070 0.106 0.000 2.651 68 H HA 0.651 5.207 4.556 -0.000 0.000 0.353 68 H C -0.332 175.020 175.328 0.040 0.000 1.178 68 H CA -1.444 54.651 56.048 0.078 0.000 1.224 68 H CB 1.532 31.359 29.762 0.109 0.000 1.702 68 H HN 0.408 nan 8.280 nan 0.000 0.550 69 N N 1.019 119.813 118.700 0.157 0.000 2.329 69 N HA 0.302 5.042 4.740 -0.000 0.000 0.282 69 N C -1.115 174.427 175.510 0.052 0.000 1.198 69 N CA -0.924 52.170 53.050 0.074 0.000 0.790 69 N CB 2.583 41.099 38.487 0.048 0.000 1.579 69 N HN 0.373 nan 8.380 nan 0.000 0.475 70 R N 1.115 121.631 120.500 0.027 0.000 2.562 70 R HA 0.453 4.793 4.340 -0.000 0.000 0.298 70 R C 0.219 176.524 176.300 0.007 0.000 0.961 70 R CA -0.709 55.400 56.100 0.015 0.000 0.881 70 R CB 1.614 31.917 30.300 0.006 0.000 1.159 70 R HN 0.498 nan 8.270 nan 0.000 0.450 71 L N 1.911 123.137 121.223 0.006 0.000 2.663 71 L HA 0.113 4.453 4.340 -0.000 0.000 0.218 71 L C 1.274 178.144 176.870 0.001 0.000 1.043 71 L CA 0.772 55.614 54.840 0.003 0.000 0.876 71 L CB -0.368 41.694 42.059 0.004 0.000 1.263 71 L HN 0.461 nan 8.230 nan 0.000 0.486 72 V N 0.238 120.153 119.914 0.001 0.000 0.677 72 V HA -0.460 3.660 4.120 -0.000 0.000 0.092 72 V C 0.497 176.591 176.094 -0.001 0.000 0.988 72 V CA 2.134 64.434 62.300 -0.000 0.000 3.141 72 V CB -1.364 30.458 31.823 -0.002 0.000 0.307 72 V HN 0.663 nan 8.190 nan 0.000 0.273 73 D N -1.620 118.779 120.400 -0.002 0.000 10.694 73 D HA -0.027 4.613 4.640 -0.000 0.000 0.343 73 D C -0.973 175.325 176.300 -0.002 0.000 3.140 73 D CA 1.083 55.082 54.000 -0.002 0.000 2.670 73 D CB -0.223 40.577 40.800 -0.001 0.000 1.232 73 D HN 0.768 nan 8.370 nan 0.000 0.946 74 I N 1.164 121.733 120.570 -0.002 0.000 2.752 74 I HA 0.477 4.647 4.170 -0.000 0.000 0.295 74 I C -0.353 175.763 176.117 -0.002 0.000 1.219 74 I CA -0.855 60.444 61.300 -0.002 0.000 1.030 74 I CB 1.756 39.755 38.000 -0.002 0.000 1.259 74 I HN 0.251 nan 8.210 nan 0.000 0.423 75 I N 5.007 125.576 120.570 -0.001 0.000 2.607 75 I HA 0.418 4.588 4.170 -0.000 0.000 0.305 75 I C -0.597 175.519 176.117 -0.001 0.000 0.995 75 I CA -0.658 60.641 61.300 -0.001 0.000 1.148 75 I CB 1.447 39.447 38.000 -0.001 0.000 1.323 75 I HN 0.685 nan 8.210 nan 0.000 0.461 76 N N 3.906 122.606 118.700 -0.001 0.000 2.696 76 N HA -0.077 4.663 4.740 -0.000 0.000 0.271 76 N C -2.683 172.826 175.510 -0.002 0.000 1.214 76 N CA -0.127 52.922 53.050 -0.001 0.000 0.648 76 N CB -0.961 37.525 38.487 -0.001 0.000 0.936 76 N HN 0.364 nan 8.380 nan 0.000 0.554 77 P HA 0.330 nan 4.420 nan 0.000 0.258 77 P C -0.983 176.316 177.300 -0.002 0.000 1.589 77 P CA -0.209 62.890 63.100 -0.002 0.000 1.149 77 P CB 0.442 32.141 31.700 -0.002 0.000 1.369 78 N N 2.917 121.616 118.700 -0.002 0.000 2.362 78 N HA 0.235 4.975 4.740 -0.000 0.000 0.298 78 N C 1.071 176.580 175.510 -0.002 0.000 1.048 78 N CA -0.782 52.267 53.050 -0.002 0.000 0.858 78 N CB 1.410 39.896 38.487 -0.001 0.000 1.218 78 N HN 0.067 nan 8.380 nan 0.000 0.488 79 R N 1.699 122.198 120.500 -0.002 0.000 2.310 79 R HA -0.358 3.982 4.340 -0.000 0.000 0.200 79 R C 1.766 178.064 176.300 -0.002 0.000 1.076 79 R CA 2.102 58.200 56.100 -0.002 0.000 0.499 79 R CB -1.203 29.096 30.300 -0.002 0.000 0.797 79 R HN 0.681 nan 8.270 nan 0.000 0.279 80 K N -0.436 119.963 120.400 -0.002 0.000 2.067 80 K HA -0.234 4.086 4.320 -0.000 0.000 0.226 80 K C 2.009 178.608 176.600 -0.002 0.000 1.046 80 K CA 3.131 59.417 56.287 -0.002 0.000 0.967 80 K CB -1.124 31.375 32.500 -0.002 0.000 0.749 80 K HN 0.545 nan 8.250 nan 0.000 0.456 81 T N 1.076 115.628 114.554 -0.002 0.000 2.721 81 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 81 T C 1.677 176.376 174.700 -0.003 0.000 1.038 81 T CA 1.838 63.936 62.100 -0.003 0.000 1.145 81 T CB -0.491 68.376 68.868 -0.003 0.000 0.858 81 T HN 0.344 nan 8.240 nan 0.000 0.459 82 I N 0.736 121.304 120.570 -0.003 0.000 3.294 82 I HA -0.052 4.118 4.170 -0.000 0.000 0.287 82 I C 2.105 178.220 176.117 -0.003 0.000 1.328 82 I CA 0.950 62.248 61.300 -0.003 0.000 1.375 82 I CB -0.391 37.608 38.000 -0.003 0.000 1.045 82 I HN 0.138 nan 8.210 nan 0.000 0.522 83 E N 0.385 120.583 120.200 -0.003 0.000 2.490 83 E HA 0.057 4.407 4.350 -0.000 0.000 0.209 83 E C 1.200 177.798 176.600 -0.003 0.000 0.971 83 E CA 0.192 56.591 56.400 -0.003 0.000 0.988 83 E CB 0.426 30.124 29.700 -0.003 0.000 1.029 83 E HN 0.393 nan 8.360 nan 0.000 0.496 84 Q N -0.146 119.652 119.800 -0.003 0.000 2.201 84 Q HA 0.331 4.671 4.340 -0.000 0.000 0.236 84 Q C 0.412 176.410 176.000 -0.004 0.000 0.857 84 Q CA 0.050 55.851 55.803 -0.004 0.000 1.025 84 Q CB 0.791 29.527 28.738 -0.003 0.000 1.124 84 Q HN 0.218 nan 8.270 nan 0.000 0.473 85 L N -2.617 118.604 121.223 -0.005 0.000 2.726 85 L HA 0.070 4.410 4.340 -0.000 0.000 0.287 85 L C 1.523 178.389 176.870 -0.006 0.000 1.047 85 L CA 0.096 54.932 54.840 -0.005 0.000 1.304 85 L CB -0.254 41.802 42.059 -0.006 0.000 2.440 85 L HN 0.193 nan 8.230 nan 0.000 0.569 86 M N 0.811 120.408 119.600 -0.005 0.000 2.202 86 M HA -0.034 4.446 4.480 -0.000 0.000 0.262 86 M C 0.016 176.313 176.300 -0.005 0.000 1.063 86 M CA 1.900 57.197 55.300 -0.005 0.000 1.097 86 M CB 0.025 32.622 32.600 -0.004 0.000 1.382 86 M HN 0.119 nan 8.290 nan 0.000 0.413 87 T N 0.479 115.030 114.554 -0.005 0.000 3.588 87 T HA 0.369 4.719 4.350 -0.000 0.000 0.253 87 T C -0.331 174.366 174.700 -0.004 0.000 0.887 87 T CA -0.398 61.699 62.100 -0.005 0.000 1.582 87 T CB -0.003 68.862 68.868 -0.004 0.000 0.810 87 T HN 0.266 nan 8.240 nan 0.000 0.598 88 L N 1.212 122.432 121.223 -0.005 0.000 3.794 88 L HA 0.195 4.535 4.340 -0.000 0.000 0.364 88 L C 0.470 177.337 176.870 -0.005 0.000 1.297 88 L CA -0.562 54.275 54.840 -0.004 0.000 1.130 88 L CB 0.468 42.524 42.059 -0.004 0.000 1.442 88 L HN 0.528 nan 8.230 nan 0.000 0.616 89 D N 0.512 120.908 120.400 -0.006 0.000 2.361 89 D HA 0.159 4.799 4.640 -0.000 0.000 0.239 89 D C 0.588 176.884 176.300 -0.006 0.000 1.200 89 D CA 0.009 54.005 54.000 -0.007 0.000 0.915 89 D CB 2.393 43.188 40.800 -0.009 0.000 1.170 89 D HN 0.093 nan 8.370 nan 0.000 0.444 90 L N -1.288 119.930 121.223 -0.007 0.000 2.406 90 L HA 0.120 4.460 4.340 -0.000 0.000 0.228 90 L C -1.452 175.414 176.870 -0.006 0.000 1.081 90 L CA -0.580 54.257 54.840 -0.005 0.000 1.089 90 L CB -0.602 41.454 42.059 -0.005 0.000 2.191 90 L HN 0.407 nan 8.230 nan 0.000 0.520 91 P HA 0.064 nan 4.420 nan 0.000 0.275 91 P C -0.052 177.244 177.300 -0.008 0.000 1.270 91 P CA 0.345 63.441 63.100 -0.006 0.000 0.791 91 P CB 1.184 32.879 31.700 -0.009 0.000 1.089 92 T N -3.177 111.374 114.554 -0.006 0.000 3.186 92 T HA 0.270 4.620 4.350 -0.000 0.000 0.292 92 T C 1.121 175.815 174.700 -0.010 0.000 0.915 92 T CA 0.477 62.572 62.100 -0.008 0.000 0.902 92 T CB -0.656 68.210 68.868 -0.003 0.000 1.192 92 T HN 0.518 nan 8.240 nan 0.000 0.563 93 G N 0.918 109.714 108.800 -0.008 0.000 3.088 93 G HA2 0.447 4.407 3.960 -0.000 0.000 0.217 93 G HA3 0.447 4.407 3.960 -0.000 0.000 0.217 93 G C 0.414 175.289 174.900 -0.043 0.000 1.159 93 G CA 0.228 45.324 45.100 -0.008 0.000 0.760 93 G HN 0.435 nan 8.290 nan 0.000 0.550 94 V N -0.677 119.209 119.914 -0.047 0.000 3.770 94 V HA 0.697 4.817 4.120 -0.000 0.000 0.288 94 V C -0.344 175.710 176.094 -0.067 0.000 1.291 94 V CA -0.911 61.348 62.300 -0.068 0.000 0.948 94 V CB 1.854 33.649 31.823 -0.047 0.000 1.269 94 V HN 0.201 nan 8.190 nan 0.000 0.469 95 E N 0.833 120.996 120.200 -0.061 0.000 2.647 95 E HA 0.240 4.590 4.350 -0.000 0.000 0.320 95 E C -1.708 174.867 176.600 -0.041 0.000 0.951 95 E CA -0.513 55.856 56.400 -0.051 0.000 0.809 95 E CB 1.603 31.265 29.700 -0.064 0.000 1.295 95 E HN 0.711 nan 8.360 nan 0.000 0.407 96 I N 1.199 121.751 120.570 -0.030 0.000 2.441 96 I HA 0.479 4.649 4.170 -0.000 0.000 0.287 96 I C -0.246 175.858 176.117 -0.022 0.000 1.049 96 I CA -0.384 60.901 61.300 -0.024 0.000 1.381 96 I CB 0.948 38.937 38.000 -0.018 0.000 1.409 96 I HN 0.234 nan 8.210 nan 0.000 0.523 97 E N 7.906 128.095 120.200 -0.020 0.000 2.182 97 E HA 0.594 4.944 4.350 -0.000 0.000 0.258 97 E C -0.776 175.816 176.600 -0.013 0.000 0.879 97 E CA -0.356 56.034 56.400 -0.017 0.000 0.754 97 E CB 2.403 32.092 29.700 -0.018 0.000 1.162 97 E HN 0.635 nan 8.360 nan 0.000 0.419 98 I N 1.377 121.941 120.570 -0.011 0.000 2.689 98 I HA 0.495 4.665 4.170 -0.000 0.000 0.299 98 I C 0.411 176.524 176.117 -0.007 0.000 1.059 98 I CA -0.674 60.621 61.300 -0.009 0.000 1.055 98 I CB 1.973 39.968 38.000 -0.008 0.000 1.243 98 I HN 0.162 nan 8.210 nan 0.000 0.425 99 K N 1.250 121.646 120.400 -0.006 0.000 2.007 99 K HA 0.699 5.019 4.320 -0.000 0.000 0.251 99 K C -0.967 175.630 176.600 -0.004 0.000 0.799 99 K CA -0.597 55.687 56.287 -0.005 0.000 0.656 99 K CB 2.156 34.653 32.500 -0.004 0.000 1.646 99 K HN 0.788 nan 8.250 nan 0.000 0.479 100 T N 0.000 114.552 114.554 -0.003 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 100 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658