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 1oz6_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYQFGRMIW NRTGXKLPIL SYGSYGcYcG WGGQGPPKDA TDRccLVHDc DATA SEQUENCE cYTRVGXXDX cXXXXXSPKM TLYSYRFENG DIIcDNXKDP cKRAVcEcDR DATA SEQUENCE EAAIcLGENV NTYDKKYKSY EDXXcTEEVQ EXc 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.544 175.510 0.057 0.000 1.280 1 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 1 N CB 0.000 38.516 38.487 0.049 0.000 1.341 2 L N -2.465 118.766 121.223 0.014 0.000 2.191 2 L HA 0.143 4.483 4.340 -0.001 0.000 0.212 2 L C 1.498 178.336 176.870 -0.053 0.000 1.103 2 L CA 1.238 56.092 54.840 0.022 0.000 0.769 2 L CB -1.208 40.786 42.059 -0.109 0.000 0.908 2 L HN 0.642 nan 8.230 nan 0.000 0.438 3 Y N 0.727 121.087 120.300 0.101 0.000 2.145 3 Y HA -0.182 4.367 4.550 -0.001 0.000 0.286 3 Y C 2.846 178.797 175.900 0.085 0.000 1.145 3 Y CA 1.815 59.955 58.100 0.068 0.000 1.148 3 Y CB -0.917 37.566 38.460 0.038 0.000 0.981 3 Y HN 0.301 nan 8.280 nan 0.000 0.507 4 Q N -1.162 118.766 119.800 0.213 0.000 2.050 4 Q HA -0.206 4.134 4.340 -0.001 0.000 0.202 4 Q C 2.127 178.223 176.000 0.160 0.000 0.980 4 Q CA 1.693 57.585 55.803 0.148 0.000 0.840 4 Q CB -0.528 28.194 28.738 -0.027 0.000 0.898 4 Q HN 0.432 nan 8.270 nan 0.000 0.424 5 F N 1.187 121.159 119.950 0.038 0.000 2.126 5 F HA -0.120 4.407 4.527 -0.001 0.000 0.299 5 F C 2.030 177.839 175.800 0.015 0.000 1.096 5 F CA 1.708 59.726 58.000 0.029 0.000 1.255 5 F CB -0.988 38.051 39.000 0.065 0.000 0.997 5 F HN 0.026 nan 8.300 nan 0.000 0.479 6 G N -0.001 108.794 108.800 -0.008 0.000 2.446 6 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.217 6 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.217 6 G C 1.836 176.763 174.900 0.045 0.000 1.168 6 G CA 0.926 45.972 45.100 -0.091 0.000 0.771 6 G HN 0.255 nan 8.290 nan 0.000 0.551 7 R N -0.109 120.475 120.500 0.140 0.000 2.096 7 R HA 0.036 4.375 4.340 -0.001 0.000 0.240 7 R C 2.838 179.315 176.300 0.295 0.000 1.139 7 R CA 1.555 57.798 56.100 0.239 0.000 0.952 7 R CB -0.585 29.896 30.300 0.303 0.000 0.854 7 R HN 0.408 nan 8.270 nan 0.000 0.436 8 M N -0.344 119.372 119.600 0.194 0.000 2.082 8 M HA -0.233 4.247 4.480 -0.001 0.000 0.258 8 M C 2.224 178.601 176.300 0.129 0.000 1.071 8 M CA 1.892 57.300 55.300 0.181 0.000 1.103 8 M CB -0.581 32.081 32.600 0.104 0.000 1.307 8 M HN 0.111 nan 8.290 nan 0.000 0.409 9 I N -0.576 119.983 120.570 -0.018 0.000 2.151 9 I HA -0.364 3.805 4.170 -0.001 0.000 0.243 9 I C 2.445 178.569 176.117 0.012 0.000 1.080 9 I CA 1.608 62.831 61.300 -0.129 0.000 1.339 9 I CB -0.681 37.093 38.000 -0.376 0.000 1.039 9 I HN 0.628 nan 8.210 nan 0.000 0.409 10 W N 2.650 123.918 121.300 -0.053 0.000 2.358 10 W HA -0.252 4.407 4.660 -0.001 0.000 0.303 10 W C 2.343 178.871 176.519 0.015 0.000 1.208 10 W CA 1.916 59.256 57.345 -0.008 0.000 1.274 10 W CB -0.634 28.836 29.460 0.018 0.000 1.138 10 W HN 0.280 nan 8.180 nan 0.000 0.515 11 N N 0.829 119.610 118.700 0.134 0.000 2.084 11 N HA -0.200 4.540 4.740 -0.001 0.000 0.190 11 N C 1.790 177.243 175.510 -0.095 0.000 1.030 11 N CA 1.506 54.565 53.050 0.015 0.000 0.849 11 N CB -0.327 38.316 38.487 0.261 0.000 1.012 11 N HN 0.104 nan 8.380 nan 0.000 0.423 12 R N -0.102 120.382 120.500 -0.028 0.000 2.093 12 R HA -0.008 4.332 4.340 -0.001 0.000 0.224 12 R C 2.229 178.460 176.300 -0.114 0.000 1.101 12 R CA 1.657 57.727 56.100 -0.050 0.000 0.979 12 R CB -0.942 29.352 30.300 -0.009 0.000 0.877 12 R HN 0.542 nan 8.270 nan 0.000 0.441 13 T N -2.975 111.489 114.554 -0.149 0.000 3.033 13 T HA 0.273 4.622 4.350 -0.001 0.000 0.248 13 T C 1.049 175.598 174.700 -0.253 0.000 1.040 13 T CA 0.620 62.627 62.100 -0.155 0.000 1.133 13 T CB 0.302 69.114 68.868 -0.093 0.000 0.895 13 T HN 0.428 nan 8.240 nan 0.000 0.465 17 L N 3.523 124.940 121.223 0.324 0.000 2.565 17 L HA 0.034 4.374 4.340 -0.001 0.000 0.275 17 L C -1.641 175.357 176.870 0.214 0.000 1.137 17 L CA -1.201 53.809 54.840 0.283 0.000 0.915 17 L CB -0.209 41.945 42.059 0.158 0.000 1.232 17 L HN 0.386 nan 8.230 nan 0.000 0.473 18 P HA -0.330 nan 4.420 nan 0.000 0.211 18 P C 1.651 179.051 177.300 0.167 0.000 1.038 18 P CA 1.704 64.890 63.100 0.144 0.000 0.988 18 P CB 0.247 31.962 31.700 0.024 0.000 0.758 19 I N -1.153 119.476 120.570 0.099 0.000 2.315 19 I HA -0.165 4.004 4.170 -0.001 0.000 0.248 19 I C 1.619 177.803 176.117 0.112 0.000 1.117 19 I CA 1.206 62.567 61.300 0.102 0.000 1.404 19 I CB -0.234 37.807 38.000 0.069 0.000 1.071 19 I HN -0.144 nan 8.210 nan 0.000 0.419 20 L N -2.188 119.092 121.223 0.094 0.000 2.627 20 L HA 0.266 4.606 4.340 -0.001 0.000 0.233 20 L C 1.326 178.239 176.870 0.072 0.000 1.144 20 L CA 0.623 55.512 54.840 0.081 0.000 0.892 20 L CB 0.025 42.123 42.059 0.065 0.000 1.039 20 L HN -0.078 nan 8.230 nan 0.000 0.442 21 S N -2.114 113.612 115.700 0.043 0.000 2.628 21 S HA 0.294 4.764 4.470 -0.001 0.000 0.246 21 S C 0.676 175.110 174.600 -0.278 0.000 1.062 21 S CA -0.111 58.026 58.200 -0.105 0.000 1.028 21 S CB 0.152 63.140 63.200 -0.353 0.000 0.985 21 S HN 0.513 nan 8.310 nan 0.000 0.551 22 Y N 0.237 120.634 120.300 0.162 0.000 2.540 22 Y HA 0.348 4.898 4.550 -0.001 0.000 0.257 22 Y C 2.126 178.114 175.900 0.147 0.000 1.090 22 Y CA -0.333 57.855 58.100 0.147 0.000 1.242 22 Y CB -0.283 38.183 38.460 0.011 0.000 1.325 22 Y HN 0.250 nan 8.280 nan 0.000 0.544 23 G N -0.241 108.702 108.800 0.238 0.000 2.462 23 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.220 23 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.220 23 G C 1.076 176.088 174.900 0.188 0.000 1.121 23 G CA 1.497 46.709 45.100 0.186 0.000 0.758 23 G HN 0.274 nan 8.290 nan 0.000 0.559 24 S N -1.370 114.448 115.700 0.196 0.000 2.977 24 S HA 0.266 4.736 4.470 -0.001 0.000 0.250 24 S C -0.853 173.853 174.600 0.177 0.000 1.005 24 S CA -0.740 57.557 58.200 0.162 0.000 1.081 24 S CB 0.248 63.512 63.200 0.106 0.000 1.018 24 S HN 0.363 nan 8.310 nan 0.000 0.539 25 Y N 2.684 123.050 120.300 0.111 0.000 2.335 25 Y HA 0.493 5.043 4.550 -0.001 0.000 0.331 25 Y C 1.127 177.085 175.900 0.096 0.000 1.094 25 Y CA 1.342 59.501 58.100 0.099 0.000 1.253 25 Y CB 0.204 38.743 38.460 0.131 0.000 1.203 25 Y HN 0.514 nan 8.280 nan 0.000 0.508 26 G N 3.022 111.706 108.800 -0.193 0.000 2.578 26 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.284 26 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.284 26 G C 0.651 175.546 174.900 -0.007 0.000 1.283 26 G CA 0.022 45.062 45.100 -0.100 0.000 0.944 26 G HN 0.882 nan 8.290 nan 0.000 0.558 27 c N -1.252 117.356 118.600 0.014 0.000 2.799 27 c HA 0.459 5.029 4.570 -0.001 0.000 0.267 27 c C 1.585 175.478 174.090 -0.328 0.000 1.257 27 c CA 1.062 57.302 56.329 -0.149 0.000 1.702 27 c CB -1.112 41.275 42.510 -0.205 0.000 1.934 27 c HN 0.495 nan 8.230 nan 0.000 0.594 28 Y N -2.569 117.753 120.300 0.038 0.000 2.499 28 Y HA 0.161 4.711 4.550 -0.001 0.000 0.253 28 Y C 2.141 178.079 175.900 0.065 0.000 1.105 28 Y CA -0.157 57.960 58.100 0.028 0.000 1.240 28 Y CB -0.478 37.988 38.460 0.010 0.000 1.289 28 Y HN 0.205 nan 8.280 nan 0.000 0.534 29 c N 0.098 118.850 118.600 0.253 0.000 2.475 29 c HA 0.174 4.743 4.570 -0.001 0.000 0.279 29 c C 2.210 176.421 174.090 0.203 0.000 1.322 29 c CA 0.910 57.384 56.329 0.242 0.000 1.734 29 c CB -1.221 41.498 42.510 0.348 0.000 2.005 29 c HN 0.623 nan 8.230 nan 0.000 0.495 30 G N -1.458 107.452 108.800 0.184 0.000 2.447 30 G HA2 0.175 4.135 3.960 -0.001 0.000 0.269 30 G HA3 0.175 4.135 3.960 -0.001 0.000 0.269 30 G C -0.787 174.231 174.900 0.197 0.000 1.455 30 G CA -0.369 44.844 45.100 0.188 0.000 1.061 30 G HN 0.564 nan 8.290 nan 0.000 0.545 31 W N 0.160 121.500 121.300 0.066 0.000 2.315 31 W HA 0.495 5.155 4.660 -0.001 0.000 0.316 31 W C 0.719 177.260 176.519 0.036 0.000 1.211 31 W CA 1.085 58.469 57.345 0.065 0.000 1.201 31 W CB 0.633 30.127 29.460 0.057 0.000 1.184 31 W HN 1.294 nan 8.180 nan 0.000 0.544 32 G N 2.290 110.619 108.800 -0.785 0.000 2.484 32 G HA2 0.409 4.369 3.960 -0.001 0.000 0.225 32 G HA3 0.409 4.369 3.960 -0.001 0.000 0.225 32 G C -0.090 174.604 174.900 -0.343 0.000 1.250 32 G CA -0.210 44.506 45.100 -0.641 0.000 0.926 32 G HN 2.035 nan 8.290 nan 0.000 0.581 33 G N -1.326 107.287 108.800 -0.311 0.000 2.397 33 G HA2 0.717 4.676 3.960 -0.001 0.000 0.453 33 G HA3 0.717 4.676 3.960 -0.001 0.000 0.453 33 G C -0.836 173.723 174.900 -0.568 0.000 1.579 33 G CA 0.721 45.486 45.100 -0.558 0.000 0.906 33 G HN 2.471 nan 8.290 nan 0.000 0.675 34 Q N 0.470 119.800 119.800 -0.784 0.000 2.804 34 Q HA 0.747 5.086 4.340 -0.001 0.000 0.302 34 Q C 0.433 176.273 176.000 -0.267 0.000 0.885 34 Q CA -0.156 55.442 55.803 -0.342 0.000 0.759 34 Q CB 1.237 29.881 28.738 -0.156 0.000 1.465 34 Q HN 2.705 nan 8.270 nan 0.000 0.432 35 G N 0.389 109.184 108.800 -0.008 0.000 2.681 35 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.220 35 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.220 35 G C -2.894 172.117 174.900 0.184 0.000 1.353 35 G CA -0.308 44.820 45.100 0.048 0.000 0.872 35 G HN 0.738 nan 8.290 nan 0.000 0.557 36 P HA 0.441 nan 4.420 nan 0.000 0.286 36 P C -2.764 174.626 177.300 0.151 0.000 1.261 36 P CA -1.551 61.622 63.100 0.120 0.000 0.821 36 P CB 1.142 32.873 31.700 0.051 0.000 1.013 37 P HA 0.095 nan 4.420 nan 0.000 0.267 37 P C 0.953 178.237 177.300 -0.026 0.000 1.209 37 P CA 0.111 63.253 63.100 0.070 0.000 0.763 37 P CB 0.244 31.921 31.700 -0.038 0.000 0.816 38 K N 2.044 122.378 120.400 -0.109 0.000 2.211 38 K HA -0.037 4.282 4.320 -0.001 0.000 0.203 38 K C 0.705 177.070 176.600 -0.392 0.000 1.050 38 K CA 1.469 57.550 56.287 -0.344 0.000 0.945 38 K CB -0.390 31.698 32.500 -0.687 0.000 0.732 38 K HN 0.688 nan 8.250 nan 0.000 0.451 39 D N -3.673 116.595 120.400 -0.219 0.000 2.769 39 D HA 0.147 4.787 4.640 -0.001 0.000 0.309 39 D C 0.588 176.889 176.300 0.003 0.000 1.315 39 D CA 0.082 54.023 54.000 -0.097 0.000 0.780 39 D CB 0.133 40.876 40.800 -0.094 0.000 1.312 39 D HN -0.156 nan 8.370 nan 0.000 0.437 40 A N 0.301 123.142 122.820 0.035 0.000 1.869 40 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 40 A C 2.033 179.650 177.584 0.055 0.000 1.203 40 A CA 3.479 55.539 52.037 0.039 0.000 0.638 40 A CB -1.627 17.402 19.000 0.049 0.000 0.831 40 A HN 0.680 nan 8.150 nan 0.000 0.450 41 T N -0.447 114.167 114.554 0.100 0.000 2.635 41 T HA -0.207 4.143 4.350 -0.001 0.000 0.267 41 T C 1.744 176.516 174.700 0.120 0.000 1.040 41 T CA 1.888 64.049 62.100 0.100 0.000 1.156 41 T CB -0.543 68.372 68.868 0.078 0.000 0.863 41 T HN 0.610 nan 8.240 nan 0.000 0.430 42 D N 0.473 120.991 120.400 0.196 0.000 2.149 42 D HA -0.106 4.534 4.640 -0.001 0.000 0.198 42 D C 2.272 178.620 176.300 0.081 0.000 0.990 42 D CA 1.041 55.163 54.000 0.204 0.000 0.839 42 D CB -0.212 40.676 40.800 0.146 0.000 0.948 42 D HN 0.300 nan 8.370 nan 0.000 0.460 43 R N -0.592 119.915 120.500 0.011 0.000 2.096 43 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 43 R C 2.298 178.561 176.300 -0.062 0.000 1.127 43 R CA 1.466 57.526 56.100 -0.067 0.000 0.968 43 R CB -0.503 29.765 30.300 -0.054 0.000 0.861 43 R HN 0.234 nan 8.270 nan 0.000 0.440 44 c N -0.442 118.149 118.600 -0.015 0.000 2.413 44 c HA -0.126 4.444 4.570 -0.001 0.000 0.276 44 c C 2.768 176.856 174.090 -0.004 0.000 1.248 44 c CA 0.583 56.902 56.329 -0.016 0.000 1.742 44 c CB -0.951 41.547 42.510 -0.019 0.000 2.017 44 c HN 0.683 nan 8.230 nan 0.000 0.481 45 c N 0.164 118.780 118.600 0.027 0.000 2.432 45 c HA -0.038 4.532 4.570 -0.001 0.000 0.282 45 c C 2.525 176.643 174.090 0.047 0.000 1.388 45 c CA 0.601 56.973 56.329 0.070 0.000 1.777 45 c CB -1.742 40.861 42.510 0.155 0.000 1.882 45 c HN 0.693 nan 8.230 nan 0.000 0.520 46 L N 0.673 121.835 121.223 -0.101 0.000 1.961 46 L HA -0.110 4.230 4.340 -0.001 0.000 0.209 46 L C 2.583 179.345 176.870 -0.179 0.000 1.075 46 L CA 1.667 56.297 54.840 -0.350 0.000 0.749 46 L CB -0.590 41.093 42.059 -0.626 0.000 0.890 46 L HN 0.137 nan 8.230 nan 0.000 0.433 47 V N 0.255 120.085 119.914 -0.140 0.000 2.313 47 V HA -0.427 3.692 4.120 -0.001 0.000 0.253 47 V C 2.606 178.651 176.094 -0.081 0.000 1.070 47 V CA 2.379 64.622 62.300 -0.096 0.000 1.057 47 V CB -1.215 30.568 31.823 -0.068 0.000 0.653 47 V HN 0.644 nan 8.190 nan 0.000 0.450 48 H N -0.189 118.781 119.070 -0.166 0.000 2.353 48 H HA -0.172 4.383 4.556 -0.001 0.000 0.300 48 H C 2.187 177.331 175.328 -0.306 0.000 1.090 48 H CA 2.080 57.969 56.048 -0.265 0.000 1.327 48 H CB 0.046 29.636 29.762 -0.286 0.000 1.383 48 H HN 0.461 nan 8.280 nan 0.000 0.508 49 D N -0.090 120.229 120.400 -0.136 0.000 2.092 49 D HA -0.143 4.497 4.640 -0.001 0.000 0.193 49 D C 2.559 178.804 176.300 -0.091 0.000 0.994 49 D CA 1.326 55.258 54.000 -0.114 0.000 0.828 49 D CB -0.691 40.114 40.800 0.008 0.000 0.963 49 D HN 0.328 nan 8.370 nan 0.000 0.450 50 c N -0.102 118.446 118.600 -0.087 0.000 2.425 50 c HA -0.136 4.434 4.570 -0.001 0.000 0.277 50 c C 3.021 177.072 174.090 -0.064 0.000 1.280 50 c CA 0.096 56.386 56.329 -0.065 0.000 1.744 50 c CB -0.950 41.515 42.510 -0.075 0.000 1.989 50 c HN 0.506 nan 8.230 nan 0.000 0.491 51 c N -0.465 118.068 118.600 -0.111 0.000 2.425 51 c HA -0.123 4.447 4.570 -0.001 0.000 0.277 51 c C 2.585 176.677 174.090 0.004 0.000 1.280 51 c CA 0.903 57.172 56.329 -0.099 0.000 1.744 51 c CB -1.438 40.954 42.510 -0.198 0.000 1.989 51 c HN 0.660 nan 8.230 nan 0.000 0.491 52 Y N 1.679 121.823 120.300 -0.260 0.000 2.293 52 Y HA -0.080 4.469 4.550 -0.001 0.000 0.291 52 Y C 2.881 178.707 175.900 -0.122 0.000 1.137 52 Y CA 1.771 59.745 58.100 -0.210 0.000 1.202 52 Y CB -1.264 37.068 38.460 -0.215 0.000 0.990 52 Y HN 0.572 nan 8.280 nan 0.000 0.537 53 T N -1.832 112.755 114.554 0.054 0.000 2.708 53 T HA -0.186 4.163 4.350 -0.001 0.000 0.266 53 T C 1.930 176.623 174.700 -0.013 0.000 1.037 53 T CA 1.282 63.388 62.100 0.010 0.000 1.146 53 T CB -0.377 68.490 68.868 -0.001 0.000 0.865 53 T HN 0.263 nan 8.240 nan 0.000 0.435 54 R N 0.838 121.327 120.500 -0.018 0.000 2.193 54 R HA 0.082 4.422 4.340 -0.001 0.000 0.229 54 R C 0.948 177.224 176.300 -0.039 0.000 1.110 54 R CA 0.649 56.732 56.100 -0.028 0.000 0.988 54 R CB -0.401 29.880 30.300 -0.031 0.000 0.871 54 R HN 0.316 nan 8.270 nan 0.000 0.458 55 V N 1.815 121.698 119.914 -0.052 0.000 2.836 55 V HA 0.155 4.274 4.120 -0.001 0.000 0.368 55 V C 0.940 176.976 176.094 -0.096 0.000 1.452 55 V CA -0.330 61.919 62.300 -0.084 0.000 1.586 55 V CB -0.101 31.645 31.823 -0.128 0.000 1.436 55 V HN 0.268 nan 8.190 nan 0.000 0.541 68 P HA -0.200 nan 4.420 nan 0.000 0.220 68 P C 1.047 178.142 177.300 -0.341 0.000 1.155 68 P CA 1.558 64.283 63.100 -0.624 0.000 0.880 68 P CB 0.156 31.018 31.700 -1.396 0.000 0.790 69 K N -2.118 118.200 120.400 -0.136 0.000 2.314 69 K HA 0.159 4.479 4.320 -0.001 0.000 0.198 69 K C 1.741 178.362 176.600 0.035 0.000 1.045 69 K CA 0.921 57.240 56.287 0.054 0.000 0.988 69 K CB -0.038 32.535 32.500 0.121 0.000 0.783 69 K HN 0.208 nan 8.250 nan 0.000 0.484 70 M N -0.170 119.432 119.600 0.004 0.000 2.331 70 M HA 0.071 4.550 4.480 -0.001 0.000 0.266 70 M C -0.025 176.276 176.300 0.001 0.000 1.055 70 M CA 0.123 55.432 55.300 0.016 0.000 1.048 70 M CB 0.964 33.577 32.600 0.021 0.000 1.460 70 M HN -0.214 nan 8.290 nan 0.000 0.519 71 T N 2.980 117.527 114.554 -0.011 0.000 2.793 71 T HA 0.145 4.494 4.350 -0.001 0.000 0.289 71 T C -0.424 174.257 174.700 -0.031 0.000 0.956 71 T CA 0.023 62.126 62.100 0.005 0.000 1.177 71 T CB 0.225 69.113 68.868 0.033 0.000 0.897 71 T HN 0.041 nan 8.240 nan 0.000 0.533 72 L N 6.656 127.856 121.223 -0.039 0.000 2.281 72 L HA 0.456 4.795 4.340 -0.001 0.000 0.285 72 L C -0.543 176.308 176.870 -0.031 0.000 1.074 72 L CA -0.311 54.461 54.840 -0.112 0.000 0.817 72 L CB -0.246 41.786 42.059 -0.045 0.000 1.168 72 L HN 0.612 nan 8.230 nan 0.000 0.434 73 Y N 1.728 122.075 120.300 0.079 0.000 2.686 73 Y HA 0.768 5.317 4.550 -0.001 0.000 0.330 73 Y C -0.287 175.684 175.900 0.118 0.000 1.082 73 Y CA -1.724 56.421 58.100 0.076 0.000 1.158 73 Y CB 0.825 39.319 38.460 0.057 0.000 1.333 73 Y HN 0.475 nan 8.280 nan 0.000 0.519 74 S N 1.159 117.105 115.700 0.409 0.000 2.433 74 S HA 0.657 5.126 4.470 -0.001 0.000 0.310 74 S C -1.494 173.303 174.600 0.328 0.000 1.097 74 S CA -0.439 57.925 58.200 0.274 0.000 1.103 74 S CB -0.448 62.828 63.200 0.126 0.000 0.992 74 S HN 0.811 nan 8.310 nan 0.000 0.469 75 Y N 2.713 123.087 120.300 0.124 0.000 2.562 75 Y HA 0.839 5.388 4.550 -0.001 0.000 0.345 75 Y C -0.897 174.960 175.900 -0.072 0.000 1.045 75 Y CA -1.251 56.860 58.100 0.017 0.000 1.028 75 Y CB 1.051 39.541 38.460 0.049 0.000 1.297 75 Y HN 0.778 nan 8.280 nan 0.000 0.463 76 R N 1.557 121.923 120.500 -0.223 0.000 2.764 76 R HA 0.670 5.010 4.340 -0.001 0.000 0.270 76 R C -2.186 173.973 176.300 -0.235 0.000 1.014 76 R CA -0.882 55.029 56.100 -0.316 0.000 0.904 76 R CB 1.738 31.962 30.300 -0.126 0.000 1.236 76 R HN 0.484 nan 8.270 nan 0.000 0.466 77 F N 0.751 120.708 119.950 0.011 0.000 2.399 77 F HA 0.387 4.913 4.527 -0.001 0.000 0.334 77 F C 0.080 175.900 175.800 0.033 0.000 1.097 77 F CA -0.432 57.600 58.000 0.055 0.000 1.076 77 F CB 1.848 40.882 39.000 0.057 0.000 1.162 77 F HN 0.452 nan 8.300 nan 0.000 0.495 78 E N 2.397 122.746 120.200 0.248 0.000 2.761 78 E HA 0.200 4.550 4.350 -0.001 0.000 0.266 78 E C -1.079 175.590 176.600 0.114 0.000 1.097 78 E CA -0.599 55.883 56.400 0.138 0.000 0.773 78 E CB 0.691 30.445 29.700 0.090 0.000 1.453 78 E HN 0.657 nan 8.360 nan 0.000 0.388 79 N N 1.514 120.269 118.700 0.092 0.000 2.780 79 N HA -0.227 4.512 4.740 -0.001 0.000 0.248 79 N C 0.682 176.226 175.510 0.057 0.000 1.102 79 N CA 1.399 54.482 53.050 0.056 0.000 0.697 79 N CB -1.213 37.300 38.487 0.044 0.000 1.028 79 N HN 0.914 nan 8.380 nan 0.000 0.554 80 G N -1.820 107.022 108.800 0.071 0.000 2.358 80 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.224 80 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.224 80 G C -0.179 174.839 174.900 0.197 0.000 1.073 80 G CA 0.188 45.317 45.100 0.049 0.000 0.635 80 G HN 0.523 nan 8.290 nan 0.000 0.509 81 D N 0.983 121.500 120.400 0.196 0.000 2.399 81 D HA 0.514 5.154 4.640 -0.001 0.000 0.241 81 D C 0.830 177.302 176.300 0.287 0.000 1.133 81 D CA 0.171 54.293 54.000 0.204 0.000 0.890 81 D CB 0.924 41.795 40.800 0.118 0.000 1.201 81 D HN 0.387 nan 8.370 nan 0.000 0.432 82 I N 2.581 123.279 120.570 0.213 0.000 2.342 82 I HA 0.262 4.432 4.170 -0.001 0.000 0.291 82 I C -0.475 175.675 176.117 0.055 0.000 1.010 82 I CA -0.507 60.855 61.300 0.102 0.000 1.308 82 I CB 0.652 38.699 38.000 0.079 0.000 1.400 82 I HN 0.121 nan 8.210 nan 0.000 0.488 83 I N 6.317 126.907 120.570 0.034 0.000 2.466 83 I HA 0.236 4.405 4.170 -0.001 0.000 0.289 83 I C -0.515 175.620 176.117 0.029 0.000 1.026 83 I CA -0.120 61.196 61.300 0.026 0.000 1.078 83 I CB 1.700 39.717 38.000 0.028 0.000 1.249 83 I HN 0.501 nan 8.210 nan 0.000 0.429 84 c N 4.414 123.014 118.600 0.001 0.000 2.256 84 c HA 0.395 4.964 4.570 -0.001 0.000 0.333 84 c C 0.055 174.145 174.090 -0.000 0.000 1.183 84 c CA -0.606 55.717 56.329 -0.011 0.000 1.692 84 c CB -0.948 41.505 42.510 -0.095 0.000 2.274 84 c HN 0.748 nan 8.230 nan 0.000 0.509 85 D N 2.253 122.668 120.400 0.024 0.000 2.930 85 D HA 0.144 4.783 4.640 -0.001 0.000 0.304 85 D C -0.206 176.111 176.300 0.027 0.000 1.298 85 D CA -0.065 53.946 54.000 0.019 0.000 0.949 85 D CB -0.306 40.504 40.800 0.017 0.000 1.013 85 D HN 0.522 nan 8.370 nan 0.000 0.510 89 D N 4.038 124.446 120.400 0.014 0.000 2.358 89 D HA 0.160 4.799 4.640 -0.001 0.000 0.258 89 D C -1.687 174.615 176.300 0.003 0.000 1.223 89 D CA -1.800 52.206 54.000 0.011 0.000 0.886 89 D CB 1.517 42.330 40.800 0.021 0.000 1.120 89 D HN -0.139 nan 8.370 nan 0.000 0.482 90 P HA -0.146 nan 4.420 nan 0.000 0.217 90 P C 1.252 178.541 177.300 -0.019 0.000 1.148 90 P CA 0.682 63.774 63.100 -0.014 0.000 0.828 90 P CB 0.243 31.934 31.700 -0.014 0.000 0.783 91 c N -0.664 117.928 118.600 -0.012 0.000 2.541 91 c HA -0.077 4.492 4.570 -0.001 0.000 0.282 91 c C 2.474 176.559 174.090 -0.008 0.000 1.263 91 c CA 1.064 57.383 56.329 -0.017 0.000 1.709 91 c CB -1.296 41.208 42.510 -0.011 0.000 2.097 91 c HN 0.212 nan 8.230 nan 0.000 0.480 92 K N 0.140 120.556 120.400 0.026 0.000 2.152 92 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 92 K C 2.256 178.865 176.600 0.016 0.000 1.048 92 K CA 1.326 57.662 56.287 0.082 0.000 0.933 92 K CB -0.221 32.353 32.500 0.124 0.000 0.721 92 K HN 0.464 nan 8.250 nan 0.000 0.447 93 R N 0.825 121.312 120.500 -0.022 0.000 2.057 93 R HA -0.083 4.256 4.340 -0.001 0.000 0.229 93 R C 2.273 178.503 176.300 -0.117 0.000 1.136 93 R CA 1.345 57.402 56.100 -0.072 0.000 0.952 93 R CB -0.261 30.013 30.300 -0.042 0.000 0.848 93 R HN 0.172 nan 8.270 nan 0.000 0.430 94 A N 0.508 123.279 122.820 -0.083 0.000 1.908 94 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 94 A C 2.260 179.774 177.584 -0.115 0.000 1.181 94 A CA 1.834 53.818 52.037 -0.088 0.000 0.627 94 A CB -0.632 18.329 19.000 -0.065 0.000 0.818 94 A HN 0.254 nan 8.150 nan 0.000 0.445 95 V N -1.210 118.637 119.914 -0.112 0.000 2.427 95 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 95 V C 2.652 178.600 176.094 -0.244 0.000 1.051 95 V CA 1.786 64.025 62.300 -0.101 0.000 1.048 95 V CB -1.204 30.619 31.823 0.000 0.000 0.666 95 V HN 0.808 nan 8.190 nan 0.000 0.456 96 c N 0.460 118.738 118.600 -0.536 0.000 2.429 96 c HA -0.125 4.444 4.570 -0.001 0.000 0.277 96 c C 2.811 176.617 174.090 -0.473 0.000 1.262 96 c CA 1.070 56.793 56.329 -1.011 0.000 1.733 96 c CB -0.965 40.961 42.510 -0.973 0.000 2.010 96 c HN 0.590 nan 8.230 nan 0.000 0.483 97 E N -0.204 119.828 120.200 -0.280 0.000 2.153 97 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 97 E C 2.232 178.750 176.600 -0.138 0.000 0.988 97 E CA 1.382 57.681 56.400 -0.169 0.000 0.811 97 E CB -0.606 29.024 29.700 -0.118 0.000 0.746 97 E HN 0.758 nan 8.360 nan 0.000 0.466 98 c N 1.344 119.858 118.600 -0.144 0.000 2.440 98 c HA -0.093 4.476 4.570 -0.001 0.000 0.278 98 c C 2.141 176.169 174.090 -0.105 0.000 1.295 98 c CA 0.549 56.795 56.329 -0.137 0.000 1.738 98 c CB -0.599 41.825 42.510 -0.144 0.000 1.987 98 c HN 0.386 nan 8.230 nan 0.000 0.492 99 D N 0.008 120.308 120.400 -0.167 0.000 2.162 99 D HA -0.059 4.580 4.640 -0.001 0.000 0.203 99 D C 2.397 178.659 176.300 -0.064 0.000 0.967 99 D CA 0.560 54.385 54.000 -0.292 0.000 0.840 99 D CB -0.507 40.141 40.800 -0.252 0.000 0.972 99 D HN 0.351 nan 8.370 nan 0.000 0.482 100 R N 1.216 121.660 120.500 -0.094 0.000 2.080 100 R HA -0.165 4.174 4.340 -0.001 0.000 0.236 100 R C 2.159 178.456 176.300 -0.004 0.000 1.137 100 R CA 1.751 57.823 56.100 -0.046 0.000 0.943 100 R CB -0.194 30.056 30.300 -0.084 0.000 0.846 100 R HN 0.424 nan 8.270 nan 0.000 0.431 101 E N 0.028 120.216 120.200 -0.021 0.000 2.049 101 E HA -0.210 4.140 4.350 -0.001 0.000 0.198 101 E C 1.921 178.529 176.600 0.013 0.000 1.007 101 E CA 1.604 57.999 56.400 -0.008 0.000 0.809 101 E CB -0.524 29.163 29.700 -0.023 0.000 0.749 101 E HN 0.323 nan 8.360 nan 0.000 0.450 102 A N 1.844 124.688 122.820 0.040 0.000 1.883 102 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 102 A C 2.603 180.215 177.584 0.045 0.000 1.186 102 A CA 2.373 54.440 52.037 0.049 0.000 0.624 102 A CB -1.120 17.898 19.000 0.029 0.000 0.822 102 A HN 0.473 nan 8.150 nan 0.000 0.444 103 A N -0.334 122.557 122.820 0.118 0.000 1.908 103 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 103 A C 2.130 179.712 177.584 -0.003 0.000 1.181 103 A CA 1.701 53.770 52.037 0.052 0.000 0.627 103 A CB -0.593 18.473 19.000 0.109 0.000 0.818 103 A HN 0.524 nan 8.150 nan 0.000 0.445 104 I N -1.314 119.264 120.570 0.014 0.000 2.500 104 I HA -0.206 3.964 4.170 -0.001 0.000 0.252 104 I C 2.590 178.701 176.117 -0.010 0.000 1.142 104 I CA 0.840 62.144 61.300 0.006 0.000 1.451 104 I CB -0.224 37.786 38.000 0.016 0.000 1.093 104 I HN 0.568 nan 8.210 nan 0.000 0.430 105 c N 1.038 119.629 118.600 -0.015 0.000 2.457 105 c HA -0.064 4.505 4.570 -0.001 0.000 0.278 105 c C 2.648 176.719 174.090 -0.031 0.000 1.309 105 c CA 0.578 56.896 56.329 -0.018 0.000 1.735 105 c CB -0.877 41.623 42.510 -0.017 0.000 1.992 105 c HN 0.404 nan 8.230 nan 0.000 0.493 106 L N 0.708 121.888 121.223 -0.072 0.000 2.156 106 L HA 0.077 4.416 4.340 -0.001 0.000 0.208 106 L C 2.790 179.622 176.870 -0.064 0.000 1.095 106 L CA 1.520 56.293 54.840 -0.112 0.000 0.770 106 L CB -0.890 40.974 42.059 -0.324 0.000 0.914 106 L HN 0.552 nan 8.230 nan 0.000 0.439 107 G N -0.597 108.166 108.800 -0.061 0.000 2.464 107 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.217 107 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.217 107 G C 1.334 176.221 174.900 -0.021 0.000 1.138 107 G CA 0.092 45.165 45.100 -0.045 0.000 0.793 107 G HN 0.394 nan 8.290 nan 0.000 0.539 108 E N 0.355 120.549 120.200 -0.010 0.000 2.502 108 E HA 0.051 4.400 4.350 -0.001 0.000 0.194 108 E C 0.799 177.409 176.600 0.016 0.000 1.062 108 E CA 0.021 56.422 56.400 0.001 0.000 0.867 108 E CB 0.197 29.898 29.700 0.002 0.000 0.888 108 E HN 0.336 nan 8.360 nan 0.000 0.510 109 N N 0.159 118.876 118.700 0.029 0.000 2.194 109 N HA -0.012 4.727 4.740 -0.001 0.000 0.231 109 N C 1.216 176.784 175.510 0.098 0.000 1.247 109 N CA 0.108 53.194 53.050 0.060 0.000 0.884 109 N CB 1.285 39.811 38.487 0.064 0.000 1.146 109 N HN -0.032 nan 8.380 nan 0.000 0.516 110 V N 2.682 122.639 119.914 0.071 0.000 2.688 110 V HA -0.236 3.884 4.120 -0.001 0.000 0.256 110 V C 2.018 178.172 176.094 0.100 0.000 1.084 110 V CA 1.997 64.344 62.300 0.078 0.000 1.103 110 V CB -0.406 31.411 31.823 -0.009 0.000 0.688 110 V HN 0.395 nan 8.190 nan 0.000 0.480 111 N N 0.967 119.713 118.700 0.076 0.000 2.244 111 N HA -0.142 4.598 4.740 -0.001 0.000 0.183 111 N C 1.512 177.088 175.510 0.110 0.000 1.016 111 N CA 1.944 55.038 53.050 0.073 0.000 0.866 111 N CB -0.985 37.530 38.487 0.046 0.000 0.980 111 N HN 0.669 nan 8.380 nan 0.000 0.430 112 T N -3.826 110.810 114.554 0.137 0.000 3.186 112 T HA 0.091 4.440 4.350 -0.001 0.000 0.257 112 T C 0.040 174.878 174.700 0.229 0.000 1.029 112 T CA -0.852 61.341 62.100 0.155 0.000 0.916 112 T CB -1.075 67.871 68.868 0.131 0.000 1.041 112 T HN 0.206 nan 8.240 nan 0.000 0.562 113 Y N 2.556 122.922 120.300 0.111 0.000 2.544 113 Y HA 0.381 4.930 4.550 -0.001 0.000 0.330 113 Y C -0.359 175.650 175.900 0.182 0.000 1.136 113 Y CA -0.563 57.619 58.100 0.137 0.000 1.417 113 Y CB 0.389 38.857 38.460 0.013 0.000 1.229 113 Y HN 0.132 nan 8.280 nan 0.000 0.532 114 D N 6.729 127.094 120.400 -0.058 0.000 2.505 114 D HA 0.104 4.743 4.640 -0.001 0.000 0.250 114 D C 0.401 176.547 176.300 -0.257 0.000 1.164 114 D CA -0.573 53.361 54.000 -0.109 0.000 0.870 114 D CB 1.211 41.907 40.800 -0.173 0.000 1.160 114 D HN 0.681 nan 8.370 nan 0.000 0.549 115 K N 4.090 124.397 120.400 -0.156 0.000 2.442 115 K HA -0.205 4.115 4.320 -0.001 0.000 0.199 115 K C 1.067 177.575 176.600 -0.153 0.000 1.044 115 K CA 0.949 57.188 56.287 -0.081 0.000 0.941 115 K CB -0.382 32.156 32.500 0.063 0.000 0.759 115 K HN 0.476 nan 8.250 nan 0.000 0.472 116 K N -0.591 119.645 120.400 -0.273 0.000 2.439 116 K HA -0.073 4.246 4.320 -0.001 0.000 0.197 116 K C 0.729 177.123 176.600 -0.344 0.000 1.041 116 K CA 0.664 56.773 56.287 -0.296 0.000 0.970 116 K CB -0.262 31.995 32.500 -0.405 0.000 0.773 116 K HN -0.015 nan 8.250 nan 0.000 0.479 117 Y N 2.353 122.442 120.300 -0.352 0.000 2.490 117 Y HA 0.100 4.650 4.550 -0.001 0.000 0.281 117 Y C 1.130 176.721 175.900 -0.515 0.000 1.174 117 Y CA 0.025 57.801 58.100 -0.540 0.000 1.295 117 Y CB 0.190 38.049 38.460 -1.001 0.000 1.062 117 Y HN 0.210 nan 8.280 nan 0.000 0.522 118 K N -2.766 117.517 120.400 -0.194 0.000 2.374 118 K HA 0.323 4.643 4.320 -0.001 0.000 0.202 118 K C 0.866 177.443 176.600 -0.038 0.000 1.040 118 K CA 0.471 56.709 56.287 -0.081 0.000 1.085 118 K CB 0.402 32.906 32.500 0.007 0.000 0.873 118 K HN -0.075 nan 8.250 nan 0.000 0.539 119 S N -0.286 115.396 115.700 -0.030 0.000 2.665 119 S HA 0.192 4.661 4.470 -0.001 0.000 0.240 119 S C -0.586 173.953 174.600 -0.101 0.000 1.081 119 S CA -0.232 57.951 58.200 -0.030 0.000 0.887 119 S CB 0.079 63.305 63.200 0.043 0.000 0.805 119 S HN 0.238 nan 8.310 nan 0.000 0.486 120 Y N 2.205 122.466 120.300 -0.065 0.000 2.328 120 Y HA 0.530 5.079 4.550 -0.001 0.000 0.336 120 Y C -0.277 175.634 175.900 0.018 0.000 0.960 120 Y CA -0.557 57.525 58.100 -0.031 0.000 1.134 120 Y CB 1.129 39.558 38.460 -0.052 0.000 1.166 120 Y HN 0.070 nan 8.280 nan 0.000 0.464 121 E N 2.940 123.180 120.200 0.068 0.000 2.290 121 E HA 0.356 4.706 4.350 -0.001 0.000 0.274 121 E C -1.654 174.967 176.600 0.036 0.000 0.889 121 E CA -0.871 55.560 56.400 0.051 0.000 0.760 121 E CB 2.313 32.007 29.700 -0.011 0.000 1.206 121 E HN 0.550 nan 8.360 nan 0.000 0.419 126 T N 1.844 116.395 114.554 -0.006 0.000 2.680 126 T HA 0.074 4.423 4.350 -0.001 0.000 0.314 126 T C 1.442 176.138 174.700 -0.006 0.000 1.045 126 T CA 0.286 62.385 62.100 -0.001 0.000 1.025 126 T CB 0.546 69.421 68.868 0.011 0.000 1.000 126 T HN 0.821 nan 8.240 nan 0.000 0.535 127 E N 0.745 120.944 120.200 -0.001 0.000 2.502 127 E HA -0.083 4.267 4.350 -0.001 0.000 0.194 127 E C 0.445 177.050 176.600 0.008 0.000 1.062 127 E CA 0.184 56.583 56.400 -0.002 0.000 0.867 127 E CB -0.444 29.256 29.700 0.000 0.000 0.888 127 E HN 0.870 nan 8.360 nan 0.000 0.510 128 E N 1.106 121.316 120.200 0.017 0.000 2.324 128 E HA 0.231 4.580 4.350 -0.001 0.000 0.271 128 E C -0.531 176.096 176.600 0.045 0.000 1.028 128 E CA -0.534 55.882 56.400 0.027 0.000 0.890 128 E CB 1.289 31.006 29.700 0.028 0.000 1.004 128 E HN -0.159 nan 8.360 nan 0.000 0.431 129 V N 3.848 123.786 119.914 0.040 0.000 2.427 129 V HA -0.001 4.118 4.120 -0.001 0.000 0.268 129 V C 0.528 176.658 176.094 0.059 0.000 1.046 129 V CA -0.346 61.988 62.300 0.057 0.000 0.970 129 V CB 0.630 32.473 31.823 0.034 0.000 1.001 129 V HN 0.716 nan 8.190 nan 0.000 0.476 130 Q N 3.034 122.891 119.800 0.093 0.000 2.651 130 Q HA 0.143 4.482 4.340 -0.001 0.000 0.224 130 Q C 0.489 176.487 176.000 -0.003 0.000 1.094 130 Q CA 0.465 56.291 55.803 0.037 0.000 1.018 130 Q CB 0.388 29.125 28.738 -0.002 0.000 1.292 130 Q HN 0.833 nan 8.270 nan 0.000 0.588 133 c N 0.000 118.576 118.600 -0.040 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 133 c CA 0.000 56.301 56.329 -0.046 0.000 1.963 133 c CB 0.000 42.489 42.510 -0.035 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568