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 3ix0_1_D DATA FIRST_RESID 1 DATA SEQUENCE ScYFIPNEGV PGDSTRKcMD LKGNKHPINS EWQTDNcETc TcYETEIScc DATA SEQUENCE TLVSTPVGYD KDNcQRIFKK EDcKYIVVEK KDPKKTcSVS EWII 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.567 174.600 -0.054 0.000 1.055 1 S CA 0.000 58.209 58.200 0.014 0.000 1.107 1 S CB 0.000 63.222 63.200 0.036 0.000 0.593 2 c N 2.588 121.140 118.600 -0.079 0.000 2.889 2 c HA 0.936 5.508 4.570 0.004 0.000 0.307 2 c C -0.859 173.079 174.090 -0.253 0.000 1.251 2 c CA -0.938 55.192 56.329 -0.331 0.000 1.593 2 c CB 0.728 42.910 42.510 -0.546 0.000 2.104 2 c HN 1.008 nan 8.230 nan 0.000 0.476 3 Y N -0.826 119.248 120.300 -0.376 0.000 2.509 3 Y HA 0.899 5.451 4.550 0.004 0.000 0.341 3 Y C -1.239 174.375 175.900 -0.478 0.000 1.038 3 Y CA -1.985 55.969 58.100 -0.243 0.000 1.089 3 Y CB 0.561 38.968 38.460 -0.089 0.000 1.241 3 Y HN 0.528 nan 8.280 nan 0.000 0.468 4 F N 2.304 122.391 119.950 0.230 0.000 2.557 4 F HA 0.573 5.102 4.527 0.004 0.000 0.316 4 F C -0.911 174.995 175.800 0.177 0.000 1.141 4 F CA -0.921 57.170 58.000 0.152 0.000 0.922 4 F CB 1.922 40.972 39.000 0.084 0.000 1.194 4 F HN 0.351 nan 8.300 nan 0.000 0.443 5 I N 5.266 126.038 120.570 0.336 0.000 2.371 5 I HA 0.276 4.449 4.170 0.004 0.000 0.282 5 I C -1.875 174.366 176.117 0.206 0.000 1.031 5 I CA -1.824 59.617 61.300 0.234 0.000 1.180 5 I CB 1.619 39.736 38.000 0.195 0.000 1.336 5 I HN 0.348 nan 8.210 nan 0.000 0.467 6 P HA -0.149 nan 4.420 nan 0.000 0.217 6 P C 0.167 177.529 177.300 0.105 0.000 1.148 6 P CA 1.377 64.544 63.100 0.113 0.000 0.828 6 P CB 0.142 31.880 31.700 0.063 0.000 0.783 7 N N -1.046 117.715 118.700 0.101 0.000 2.747 7 N HA -0.003 4.740 4.740 0.004 0.000 0.262 7 N C 0.447 176.009 175.510 0.087 0.000 1.261 7 N CA -0.124 52.979 53.050 0.088 0.000 0.809 7 N CB 0.597 39.121 38.487 0.062 0.000 1.450 7 N HN 0.006 nan 8.380 nan 0.000 0.560 8 E N 1.364 121.624 120.200 0.100 0.000 2.409 8 E HA 0.175 4.527 4.350 0.004 0.000 0.198 8 E C 0.663 177.305 176.600 0.069 0.000 1.024 8 E CA 0.486 56.941 56.400 0.092 0.000 0.861 8 E CB 0.201 29.966 29.700 0.109 0.000 0.788 8 E HN 0.541 nan 8.360 nan 0.000 0.521 9 G N -0.451 108.387 108.800 0.063 0.000 2.350 9 G HA2 0.099 4.061 3.960 0.004 0.000 0.304 9 G HA3 0.099 4.061 3.960 0.004 0.000 0.304 9 G C -1.257 173.670 174.900 0.045 0.000 1.421 9 G CA -0.538 44.592 45.100 0.049 0.000 0.934 9 G HN 0.061 nan 8.290 nan 0.000 0.632 10 V N 2.299 122.234 119.914 0.036 0.000 2.446 10 V HA 0.332 4.455 4.120 0.004 0.000 0.276 10 V C -1.164 174.948 176.094 0.030 0.000 1.030 10 V CA -0.649 61.669 62.300 0.031 0.000 1.033 10 V CB 0.505 32.343 31.823 0.025 0.000 0.993 10 V HN 0.642 nan 8.190 nan 0.000 0.477 11 P HA 0.247 nan 4.420 nan 0.000 0.269 11 P C 0.927 178.240 177.300 0.021 0.000 1.215 11 P CA -0.144 62.972 63.100 0.028 0.000 0.780 11 P CB 0.745 32.462 31.700 0.030 0.000 0.898 12 G N 0.175 108.985 108.800 0.017 0.000 3.088 12 G HA2 0.027 3.990 3.960 0.004 0.000 0.217 12 G HA3 0.027 3.990 3.960 0.004 0.000 0.217 12 G C -0.059 174.847 174.900 0.010 0.000 1.159 12 G CA 0.025 45.133 45.100 0.012 0.000 0.760 12 G HN 0.399 nan 8.290 nan 0.000 0.550 13 D N -0.601 119.806 120.400 0.012 0.000 2.228 13 D HA 0.493 5.136 4.640 0.004 0.000 0.247 13 D C 0.502 176.810 176.300 0.012 0.000 0.995 13 D CA -0.388 53.617 54.000 0.009 0.000 0.903 13 D CB 1.940 42.745 40.800 0.007 0.000 1.205 13 D HN -0.113 nan 8.370 nan 0.000 0.459 14 S N -0.449 115.256 115.700 0.009 0.000 2.572 14 S HA 0.029 4.502 4.470 0.004 0.000 0.228 14 S C 1.345 175.952 174.600 0.011 0.000 0.963 14 S CA -0.156 58.050 58.200 0.011 0.000 0.939 14 S CB 0.244 63.450 63.200 0.009 0.000 0.804 14 S HN 0.390 nan 8.310 nan 0.000 0.480 15 T N 2.035 116.594 114.554 0.009 0.000 3.088 15 T HA 0.117 4.469 4.350 0.004 0.000 0.259 15 T C 0.450 175.157 174.700 0.012 0.000 1.122 15 T CA -0.016 62.088 62.100 0.005 0.000 1.095 15 T CB -0.102 68.765 68.868 -0.002 0.000 0.930 15 T HN 0.377 nan 8.240 nan 0.000 0.508 16 R N 1.375 121.887 120.500 0.020 0.000 3.146 16 R HA -0.141 4.201 4.340 0.004 0.000 0.250 16 R C -0.684 175.636 176.300 0.033 0.000 0.912 16 R CA 0.573 56.691 56.100 0.031 0.000 0.633 16 R CB -1.328 28.992 30.300 0.033 0.000 1.180 16 R HN 0.413 nan 8.270 nan 0.000 0.464 17 K N 0.026 120.444 120.400 0.030 0.000 2.281 17 K HA 0.606 4.929 4.320 0.004 0.000 0.242 17 K C 0.237 176.870 176.600 0.055 0.000 0.971 17 K CA -0.612 55.693 56.287 0.030 0.000 0.834 17 K CB 1.975 34.473 32.500 -0.004 0.000 1.181 17 K HN 0.412 nan 8.250 nan 0.000 0.435 18 c N -0.218 118.430 118.600 0.079 0.000 2.822 18 c HA 0.825 5.397 4.570 0.004 0.000 0.341 18 c C -0.364 173.795 174.090 0.115 0.000 1.301 18 c CA -1.155 55.241 56.329 0.112 0.000 1.706 18 c CB 0.593 43.201 42.510 0.163 0.000 2.178 18 c HN 0.940 nan 8.230 nan 0.000 0.481 19 M N 1.651 121.334 119.600 0.138 0.000 2.464 19 M HA 0.637 5.119 4.480 0.004 0.000 0.308 19 M C -1.181 175.245 176.300 0.210 0.000 1.127 19 M CA -0.213 55.173 55.300 0.143 0.000 0.913 19 M CB 1.922 34.573 32.600 0.085 0.000 1.689 19 M HN 0.865 nan 8.290 nan 0.000 0.445 20 D N 2.339 122.891 120.400 0.254 0.000 2.478 20 D HA 0.258 4.900 4.640 0.004 0.000 0.269 20 D C 0.613 177.028 176.300 0.192 0.000 1.232 20 D CA -0.671 53.500 54.000 0.286 0.000 1.059 20 D CB 0.643 41.669 40.800 0.376 0.000 1.104 20 D HN 0.564 nan 8.370 nan 0.000 0.566 21 L N -1.107 120.227 121.223 0.185 0.000 2.551 21 L HA 0.047 4.390 4.340 0.004 0.000 0.228 21 L C 1.822 178.742 176.870 0.082 0.000 1.153 21 L CA 1.259 56.163 54.840 0.106 0.000 0.851 21 L CB -0.878 41.220 42.059 0.065 0.000 0.959 21 L HN 0.414 nan 8.230 nan 0.000 0.451 22 K N -0.720 119.741 120.400 0.102 0.000 2.404 22 K HA 0.239 4.561 4.320 0.004 0.000 0.194 22 K C 1.202 177.832 176.600 0.051 0.000 1.023 22 K CA 0.544 56.873 56.287 0.070 0.000 1.094 22 K CB 0.096 32.642 32.500 0.076 0.000 0.841 22 K HN 0.297 nan 8.250 nan 0.000 0.523 23 G N 2.070 110.906 108.800 0.061 0.000 2.168 23 G HA2 -0.235 3.727 3.960 0.004 0.000 0.257 23 G HA3 -0.235 3.727 3.960 0.004 0.000 0.257 23 G C -0.309 174.597 174.900 0.010 0.000 0.997 23 G CA -0.087 45.036 45.100 0.038 0.000 0.708 23 G HN 0.271 nan 8.290 nan 0.000 0.520 24 N N 0.617 119.322 118.700 0.009 0.000 2.518 24 N HA 0.345 5.087 4.740 0.004 0.000 0.283 24 N C 0.353 175.777 175.510 -0.144 0.000 1.119 24 N CA 0.021 53.017 53.050 -0.089 0.000 0.983 24 N CB 0.853 39.268 38.487 -0.120 0.000 1.139 24 N HN 0.362 nan 8.380 nan 0.000 0.465 25 K N 1.678 121.921 120.400 -0.261 0.000 2.144 25 K HA 0.338 4.661 4.320 0.004 0.000 0.270 25 K C -0.391 175.854 176.600 -0.591 0.000 1.005 25 K CA -0.352 55.785 56.287 -0.250 0.000 0.932 25 K CB 1.065 33.470 32.500 -0.158 0.000 1.021 25 K HN 0.513 nan 8.250 nan 0.000 0.462 26 H N 1.146 120.055 119.070 -0.268 0.000 2.851 26 H HA 0.266 4.824 4.556 0.004 0.000 0.372 26 H C -2.530 172.714 175.328 -0.140 0.000 1.158 26 H CA -2.081 53.757 56.048 -0.349 0.000 1.159 26 H CB 2.063 31.356 29.762 -0.782 0.000 1.757 26 H HN 0.333 nan 8.280 nan 0.000 0.546 27 P HA 0.060 nan 4.420 nan 0.000 0.271 27 P C 0.537 177.894 177.300 0.094 0.000 1.218 27 P CA -0.313 62.812 63.100 0.041 0.000 0.780 27 P CB 0.576 32.293 31.700 0.028 0.000 0.901 28 I N -1.392 119.231 120.570 0.088 0.000 2.892 28 I HA 0.102 4.275 4.170 0.004 0.000 0.287 28 I C 0.237 176.415 176.117 0.101 0.000 1.205 28 I CA -0.141 61.224 61.300 0.108 0.000 1.409 28 I CB -0.239 37.822 38.000 0.100 0.000 1.367 28 I HN 0.331 nan 8.210 nan 0.000 0.597 29 N N 2.443 121.206 118.700 0.104 0.000 2.727 29 N HA -0.186 4.556 4.740 0.004 0.000 0.251 29 N C -0.588 174.962 175.510 0.066 0.000 1.040 29 N CA 1.150 54.249 53.050 0.082 0.000 0.712 29 N CB -1.335 37.209 38.487 0.095 0.000 0.912 29 N HN 0.996 nan 8.380 nan 0.000 0.545 30 S N -1.129 114.620 115.700 0.082 0.000 2.661 30 S HA 0.771 5.243 4.470 0.004 0.000 0.285 30 S C -0.622 174.051 174.600 0.122 0.000 1.138 30 S CA -0.951 57.320 58.200 0.118 0.000 0.855 30 S CB 3.071 66.377 63.200 0.177 0.000 1.136 30 S HN 0.263 nan 8.310 nan 0.000 0.484 31 E N -0.245 120.031 120.200 0.126 0.000 2.317 31 E HA 0.735 5.087 4.350 0.004 0.000 0.270 31 E C -1.583 175.124 176.600 0.178 0.000 0.885 31 E CA -1.062 55.333 56.400 -0.009 0.000 0.760 31 E CB 1.763 31.378 29.700 -0.141 0.000 1.227 31 E HN 0.877 nan 8.360 nan 0.000 0.434 32 W N 0.592 121.822 121.300 -0.117 0.000 3.074 32 W HA 0.430 5.091 4.660 0.003 0.000 0.332 32 W C -1.685 174.785 176.519 -0.082 0.000 1.253 32 W CA -1.018 56.283 57.345 -0.073 0.000 1.180 32 W CB 1.122 30.560 29.460 -0.037 0.000 1.445 32 W HN 0.587 nan 8.180 nan 0.000 0.573 33 Q N 2.328 122.196 119.800 0.113 0.000 2.293 33 Q HA 0.485 4.828 4.340 0.004 0.000 0.261 33 Q C 0.257 176.367 176.000 0.183 0.000 0.960 33 Q CA -0.503 55.315 55.803 0.025 0.000 0.882 33 Q CB 1.794 30.543 28.738 0.019 0.000 1.275 33 Q HN 0.597 nan 8.270 nan 0.000 0.445 34 T N -0.274 114.353 114.554 0.123 0.000 2.788 34 T HA 0.073 4.425 4.350 0.004 0.000 0.280 34 T C 0.766 175.539 174.700 0.121 0.000 0.984 34 T CA -0.191 62.023 62.100 0.189 0.000 0.972 34 T CB 0.530 69.484 68.868 0.143 0.000 1.039 34 T HN 0.725 nan 8.240 nan 0.000 0.530 35 D N -0.618 119.852 120.400 0.117 0.000 2.378 35 D HA -0.062 4.580 4.640 0.004 0.000 0.227 35 D C 0.895 177.246 176.300 0.085 0.000 1.012 35 D CA 0.336 54.387 54.000 0.085 0.000 0.905 35 D CB -0.446 40.400 40.800 0.076 0.000 0.895 35 D HN 0.521 nan 8.370 nan 0.000 0.532 36 N N -0.461 118.292 118.700 0.089 0.000 2.282 36 N HA 0.062 4.805 4.740 0.004 0.000 0.240 36 N C -0.630 174.936 175.510 0.092 0.000 1.182 36 N CA -0.417 52.688 53.050 0.092 0.000 0.874 36 N CB -0.329 38.203 38.487 0.075 0.000 1.126 36 N HN 0.088 nan 8.380 nan 0.000 0.516 37 c N 0.771 119.421 118.600 0.084 0.000 4.454 37 c HA -0.164 4.408 4.570 0.004 0.000 0.298 37 c C -0.013 174.089 174.090 0.019 0.000 1.384 37 c CA 0.283 56.657 56.329 0.075 0.000 2.002 37 c CB -2.504 40.114 42.510 0.179 0.000 1.249 37 c HN 0.467 nan 8.230 nan 0.000 0.783 38 E N -0.578 119.609 120.200 -0.023 0.000 2.207 38 E HA 0.561 4.913 4.350 0.004 0.000 0.270 38 E C 0.071 176.562 176.600 -0.180 0.000 0.927 38 E CA -0.252 56.087 56.400 -0.102 0.000 0.799 38 E CB 1.691 31.321 29.700 -0.116 0.000 1.172 38 E HN 0.269 nan 8.360 nan 0.000 0.404 39 T N 1.189 115.594 114.554 -0.249 0.000 2.771 39 T HA 0.402 4.754 4.350 0.004 0.000 0.281 39 T C -0.856 173.523 174.700 -0.535 0.000 0.982 39 T CA -0.388 61.504 62.100 -0.346 0.000 0.978 39 T CB 0.022 68.742 68.868 -0.248 0.000 0.930 39 T HN 0.474 nan 8.240 nan 0.000 0.447 40 c N 3.798 121.885 118.600 -0.855 0.000 2.561 40 c HA 0.872 5.444 4.570 0.004 0.000 0.319 40 c C 0.188 173.561 174.090 -1.195 0.000 1.198 40 c CA -0.586 55.056 56.329 -1.144 0.000 1.665 40 c CB 1.669 43.179 42.510 -1.667 0.000 2.258 40 c HN 0.967 nan 8.230 nan 0.000 0.493 41 T N 1.070 115.091 114.554 -0.889 0.000 2.912 41 T HA 0.438 4.790 4.350 0.004 0.000 0.299 41 T C -0.978 173.409 174.700 -0.520 0.000 1.052 41 T CA -0.286 61.382 62.100 -0.719 0.000 0.996 41 T CB 1.069 69.463 68.868 -0.791 0.000 1.070 41 T HN 0.726 nan 8.240 nan 0.000 0.465 42 c N 3.840 122.299 118.600 -0.235 0.000 2.298 42 c HA 0.663 5.236 4.570 0.004 0.000 0.323 42 c C -0.746 173.286 174.090 -0.098 0.000 1.284 42 c CA -1.077 55.230 56.329 -0.036 0.000 1.577 42 c CB -1.142 41.490 42.510 0.202 0.000 2.249 42 c HN 0.920 nan 8.230 nan 0.000 0.497 43 Y N 2.071 122.420 120.300 0.081 0.000 2.376 43 Y HA 0.513 5.065 4.550 0.003 0.000 0.340 43 Y C 0.901 176.841 175.900 0.067 0.000 0.965 43 Y CA -1.073 57.068 58.100 0.068 0.000 1.078 43 Y CB 0.772 39.263 38.460 0.051 0.000 1.193 43 Y HN 0.660 nan 8.280 nan 0.000 0.452 44 E N 0.418 120.752 120.200 0.224 0.000 3.498 44 E HA -0.334 4.019 4.350 0.004 0.000 0.442 44 E C 1.436 178.119 176.600 0.138 0.000 1.565 44 E CA 2.914 59.400 56.400 0.143 0.000 1.284 44 E CB -1.442 28.321 29.700 0.105 0.000 1.343 44 E HN 0.927 nan 8.360 nan 0.000 0.403 45 T N -1.291 113.344 114.554 0.135 0.000 2.990 45 T HA 0.225 4.577 4.350 0.004 0.000 0.249 45 T C 0.828 175.623 174.700 0.158 0.000 1.039 45 T CA 0.708 62.882 62.100 0.123 0.000 1.036 45 T CB 0.593 69.514 68.868 0.089 0.000 0.994 45 T HN 0.293 nan 8.240 nan 0.000 0.489 46 E N 0.769 121.096 120.200 0.211 0.000 2.301 46 E HA 0.525 4.877 4.350 0.004 0.000 0.275 46 E C -1.209 175.565 176.600 0.290 0.000 1.030 46 E CA -0.794 55.759 56.400 0.254 0.000 0.852 46 E CB 1.003 30.861 29.700 0.264 0.000 1.060 46 E HN 0.464 nan 8.360 nan 0.000 0.401 47 I N 3.011 123.721 120.570 0.233 0.000 2.509 47 I HA 0.351 4.524 4.170 0.004 0.000 0.293 47 I C -1.249 174.925 176.117 0.094 0.000 1.020 47 I CA -0.298 61.093 61.300 0.152 0.000 1.088 47 I CB 1.517 39.622 38.000 0.174 0.000 1.267 47 I HN 0.618 nan 8.210 nan 0.000 0.430 48 S N 6.035 121.666 115.700 -0.115 0.000 2.541 48 S HA 0.706 5.178 4.470 0.004 0.000 0.280 48 S C -1.219 172.980 174.600 -0.668 0.000 1.112 48 S CA -0.670 57.279 58.200 -0.419 0.000 0.925 48 S CB 1.475 64.422 63.200 -0.421 0.000 1.067 48 S HN 0.684 nan 8.310 nan 0.000 0.479 49 c N 2.239 120.226 118.600 -1.022 0.000 2.547 49 c HA 0.821 5.394 4.570 0.004 0.000 0.313 49 c C -0.196 173.422 174.090 -0.787 0.000 1.191 49 c CA -0.458 55.338 56.329 -0.889 0.000 1.474 49 c CB 0.357 42.319 42.510 -0.913 0.000 2.081 49 c HN 1.071 nan 8.230 nan 0.000 0.476 50 c N 1.331 119.633 118.600 -0.496 0.000 2.634 50 c HA 0.706 5.278 4.570 0.004 0.000 0.313 50 c C 0.576 174.541 174.090 -0.207 0.000 1.198 50 c CA -0.365 55.767 56.329 -0.328 0.000 1.605 50 c CB 1.563 43.924 42.510 -0.248 0.000 2.196 50 c HN 0.904 nan 8.230 nan 0.000 0.486 51 T N 1.104 115.586 114.554 -0.120 0.000 2.919 51 T HA 0.288 4.640 4.350 0.004 0.000 0.302 51 T C 0.775 175.452 174.700 -0.038 0.000 1.031 51 T CA 0.017 62.084 62.100 -0.056 0.000 1.127 51 T CB 0.184 69.048 68.868 -0.007 0.000 0.952 51 T HN 0.555 nan 8.240 nan 0.000 0.540 52 L N 4.250 125.464 121.223 -0.014 0.000 2.567 52 L HA 0.251 4.594 4.340 0.004 0.000 0.225 52 L C 0.249 177.149 176.870 0.050 0.000 1.119 52 L CA -0.096 54.745 54.840 0.001 0.000 0.871 52 L CB 0.385 42.440 42.059 -0.006 0.000 1.036 52 L HN 0.387 nan 8.230 nan 0.000 0.459 53 V N -0.050 119.921 119.914 0.095 0.000 2.406 53 V HA 0.177 4.299 4.120 0.004 0.000 0.272 53 V C 0.372 176.589 176.094 0.206 0.000 1.043 53 V CA -0.399 62.011 62.300 0.183 0.000 0.915 53 V CB 1.259 33.225 31.823 0.238 0.000 0.988 53 V HN 0.105 nan 8.190 nan 0.000 0.466 54 S N 3.507 119.345 115.700 0.230 0.000 2.465 54 S HA 0.331 4.803 4.470 0.004 0.000 0.279 54 S C 0.349 175.269 174.600 0.533 0.000 1.201 54 S CA -0.414 57.964 58.200 0.295 0.000 1.053 54 S CB 0.699 63.993 63.200 0.156 0.000 0.953 54 S HN 0.804 nan 8.310 nan 0.000 0.488 55 T N 6.574 121.364 114.554 0.393 0.000 2.767 55 T HA 0.379 4.731 4.350 0.004 0.000 0.288 55 T C -2.481 172.284 174.700 0.109 0.000 0.963 55 T CA -1.421 60.790 62.100 0.185 0.000 1.019 55 T CB 0.943 69.842 68.868 0.052 0.000 0.923 55 T HN 0.345 nan 8.240 nan 0.000 0.468 56 P HA 0.212 nan 4.420 nan 0.000 0.281 56 P C 0.539 177.726 177.300 -0.188 0.000 1.252 56 P CA -0.380 62.381 63.100 -0.565 0.000 0.778 56 P CB 1.180 32.261 31.700 -1.031 0.000 0.895 57 V N 0.165 119.979 119.914 -0.168 0.000 3.451 57 V HA 0.488 4.611 4.120 0.004 0.000 0.288 57 V C 0.729 176.645 176.094 -0.296 0.000 1.502 57 V CA 0.483 62.677 62.300 -0.177 0.000 1.026 57 V CB 0.189 31.934 31.823 -0.130 0.000 0.840 57 V HN 0.507 nan 8.190 nan 0.000 0.437 58 G N 1.527 110.202 108.800 -0.208 0.000 2.873 58 G HA2 0.664 4.627 3.960 0.004 0.000 0.340 58 G HA3 0.664 4.627 3.960 0.004 0.000 0.340 58 G C -0.926 173.922 174.900 -0.086 0.000 1.171 58 G CA -0.309 44.673 45.100 -0.196 0.000 1.113 58 G HN 0.810 nan 8.290 nan 0.000 0.471 59 Y N -1.079 119.123 120.300 -0.164 0.000 2.779 59 Y HA 0.543 5.096 4.550 0.004 0.000 0.340 59 Y C -1.138 174.704 175.900 -0.097 0.000 1.252 59 Y CA -1.957 56.059 58.100 -0.139 0.000 1.072 59 Y CB 0.943 39.296 38.460 -0.179 0.000 1.343 59 Y HN 0.200 nan 8.280 nan 0.000 0.450 60 D N 1.826 122.318 120.400 0.154 0.000 2.348 60 D HA 0.123 4.766 4.640 0.004 0.000 0.259 60 D C 0.248 176.634 176.300 0.144 0.000 1.296 60 D CA 0.195 54.240 54.000 0.075 0.000 0.931 60 D CB 0.849 41.689 40.800 0.067 0.000 1.067 60 D HN 0.663 nan 8.370 nan 0.000 0.503 61 K N 2.543 122.933 120.400 -0.016 0.000 2.418 61 K HA -0.035 4.288 4.320 0.004 0.000 0.195 61 K C 0.701 177.324 176.600 0.039 0.000 1.035 61 K CA 0.207 56.500 56.287 0.009 0.000 1.003 61 K CB 0.618 33.019 32.500 -0.165 0.000 0.793 61 K HN 0.393 nan 8.250 nan 0.000 0.494 62 D N 1.230 121.642 120.400 0.019 0.000 2.137 62 D HA -0.051 4.591 4.640 0.004 0.000 0.202 62 D C 1.231 177.549 176.300 0.030 0.000 0.970 62 D CA 1.007 55.017 54.000 0.017 0.000 0.837 62 D CB 0.095 40.897 40.800 0.003 0.000 0.981 62 D HN 0.151 nan 8.370 nan 0.000 0.475 63 N N -0.619 118.104 118.700 0.039 0.000 2.205 63 N HA 0.059 4.802 4.740 0.004 0.000 0.201 63 N C -0.196 175.339 175.510 0.041 0.000 1.128 63 N CA 0.056 53.126 53.050 0.034 0.000 0.867 63 N CB 1.038 39.540 38.487 0.025 0.000 0.996 63 N HN 0.099 nan 8.380 nan 0.000 0.503 64 c N 0.756 119.399 118.600 0.072 0.000 2.898 64 c HA 0.539 5.112 4.570 0.004 0.000 0.304 64 c C -0.543 173.586 174.090 0.064 0.000 1.237 64 c CA -0.940 55.417 56.329 0.047 0.000 1.529 64 c CB 2.066 44.599 42.510 0.039 0.000 2.021 64 c HN 0.353 nan 8.230 nan 0.000 0.474 65 Q N 1.189 120.964 119.800 -0.042 0.000 2.421 65 Q HA 0.723 5.066 4.340 0.004 0.000 0.280 65 Q C -1.176 174.717 176.000 -0.180 0.000 1.085 65 Q CA -0.832 54.950 55.803 -0.036 0.000 0.807 65 Q CB 1.695 30.445 28.738 0.020 0.000 1.405 65 Q HN 0.841 nan 8.270 nan 0.000 0.419 66 R N 1.368 121.778 120.500 -0.150 0.000 2.428 66 R HA 0.716 5.058 4.340 0.004 0.000 0.294 66 R C -0.865 175.531 176.300 0.160 0.000 1.000 66 R CA -0.594 55.447 56.100 -0.097 0.000 0.960 66 R CB 0.849 31.005 30.300 -0.241 0.000 1.076 66 R HN 0.631 nan 8.270 nan 0.000 0.475 67 I N 3.231 123.960 120.570 0.266 0.000 2.478 67 I HA 0.254 4.426 4.170 0.004 0.000 0.287 67 I C -0.836 175.463 176.117 0.302 0.000 1.042 67 I CA -1.049 60.404 61.300 0.254 0.000 1.067 67 I CB 1.737 39.807 38.000 0.118 0.000 1.233 67 I HN 0.550 nan 8.210 nan 0.000 0.431 68 F N 6.811 126.759 119.950 -0.002 0.000 2.443 68 F HA 0.292 4.822 4.527 0.004 0.000 0.353 68 F C 0.128 175.827 175.800 -0.168 0.000 1.101 68 F CA -0.335 57.461 58.000 -0.340 0.000 1.226 68 F CB 0.580 39.320 39.000 -0.434 0.000 1.140 68 F HN 0.296 nan 8.300 nan 0.000 0.557 69 K N 7.128 127.074 120.400 -0.757 0.000 2.419 69 K HA 0.119 4.441 4.320 0.004 0.000 0.244 69 K C 0.799 176.804 176.600 -0.991 0.000 1.045 69 K CA -0.491 55.418 56.287 -0.630 0.000 1.004 69 K CB 1.498 33.803 32.500 -0.325 0.000 1.376 69 K HN 0.695 nan 8.250 nan 0.000 0.460 70 K N 2.695 122.528 120.400 -0.945 0.000 2.032 70 K HA -0.196 4.127 4.320 0.004 0.000 0.209 70 K C 1.720 178.086 176.600 -0.390 0.000 1.048 70 K CA 1.816 57.640 56.287 -0.772 0.000 0.927 70 K CB 0.303 32.666 32.500 -0.228 0.000 0.712 70 K HN 0.534 nan 8.250 nan 0.000 0.441 71 E N 0.351 120.392 120.200 -0.264 0.000 2.267 71 E HA -0.217 4.135 4.350 0.004 0.000 0.197 71 E C 0.516 177.023 176.600 -0.155 0.000 0.998 71 E CA 1.362 57.669 56.400 -0.155 0.000 0.830 71 E CB -0.110 29.522 29.700 -0.113 0.000 0.751 71 E HN 0.354 nan 8.360 nan 0.000 0.491 72 D N -0.161 120.108 120.400 -0.219 0.000 2.369 72 D HA 0.106 4.749 4.640 0.004 0.000 0.211 72 D C 0.012 176.209 176.300 -0.172 0.000 1.077 72 D CA 0.110 54.008 54.000 -0.170 0.000 0.842 72 D CB -0.085 40.619 40.800 -0.159 0.000 0.947 72 D HN 0.143 nan 8.370 nan 0.000 0.509 73 c N 1.884 120.337 118.600 -0.245 0.000 4.114 73 c HA -0.194 4.379 4.570 0.004 0.000 0.300 73 c C 0.697 174.762 174.090 -0.041 0.000 1.423 73 c CA 0.838 57.096 56.329 -0.119 0.000 2.034 73 c CB -2.379 40.132 42.510 0.002 0.000 1.299 73 c HN 0.422 nan 8.230 nan 0.000 0.727 74 K N -1.582 118.713 120.400 -0.175 0.000 2.495 74 K HA 0.755 5.078 4.320 0.004 0.000 0.268 74 K C -1.182 175.431 176.600 0.022 0.000 1.008 74 K CA -0.930 55.369 56.287 0.020 0.000 0.882 74 K CB 1.455 33.955 32.500 -0.000 0.000 1.443 74 K HN 0.068 nan 8.250 nan 0.000 0.447 75 Y N 0.629 121.096 120.300 0.278 0.000 2.496 75 Y HA 0.499 5.052 4.550 0.004 0.000 0.331 75 Y C 0.331 176.364 175.900 0.222 0.000 1.140 75 Y CA -0.883 57.388 58.100 0.285 0.000 1.166 75 Y CB 1.690 40.351 38.460 0.335 0.000 1.249 75 Y HN 0.543 nan 8.280 nan 0.000 0.479 76 I N -0.902 119.856 120.570 0.312 0.000 2.797 76 I HA 0.822 4.995 4.170 0.004 0.000 0.307 76 I C -1.492 174.678 176.117 0.087 0.000 1.033 76 I CA -1.176 60.241 61.300 0.196 0.000 1.071 76 I CB 1.991 40.051 38.000 0.100 0.000 1.255 76 I HN 0.205 nan 8.210 nan 0.000 0.445 77 V N 5.208 125.107 119.914 -0.025 0.000 2.407 77 V HA 0.622 4.744 4.120 0.004 0.000 0.291 77 V C 0.011 176.022 176.094 -0.139 0.000 1.018 77 V CA -0.427 61.735 62.300 -0.230 0.000 0.842 77 V CB 1.484 33.017 31.823 -0.485 0.000 0.996 77 V HN 0.728 nan 8.190 nan 0.000 0.426 78 V N 1.379 121.222 119.914 -0.119 0.000 3.160 78 V HA 0.670 4.792 4.120 0.004 0.000 0.310 78 V C -0.416 175.653 176.094 -0.042 0.000 1.181 78 V CA -1.090 61.178 62.300 -0.054 0.000 1.047 78 V CB 2.143 33.954 31.823 -0.020 0.000 1.068 78 V HN 0.754 nan 8.190 nan 0.000 0.441 79 E N 0.971 121.160 120.200 -0.017 0.000 2.344 79 E HA 0.187 4.539 4.350 0.004 0.000 0.270 79 E C 0.385 176.986 176.600 0.002 0.000 1.021 79 E CA -0.187 56.210 56.400 -0.004 0.000 0.887 79 E CB 1.331 31.032 29.700 0.002 0.000 0.997 79 E HN 0.606 nan 8.360 nan 0.000 0.429 80 K N 2.879 123.284 120.400 0.009 0.000 2.063 80 K HA -0.220 4.102 4.320 0.004 0.000 0.208 80 K C 1.890 178.496 176.600 0.011 0.000 1.048 80 K CA 1.605 57.900 56.287 0.013 0.000 0.928 80 K CB -0.081 32.430 32.500 0.019 0.000 0.713 80 K HN 0.418 nan 8.250 nan 0.000 0.442 81 K N 0.359 120.765 120.400 0.010 0.000 2.365 81 K HA -0.084 4.238 4.320 0.004 0.000 0.199 81 K C 0.081 176.685 176.600 0.007 0.000 1.045 81 K CA 1.249 57.541 56.287 0.009 0.000 0.962 81 K CB 0.286 32.791 32.500 0.008 0.000 0.759 81 K HN -0.095 nan 8.250 nan 0.000 0.469 82 D N 0.200 120.604 120.400 0.007 0.000 2.584 82 D HA 0.201 4.843 4.640 0.004 0.000 0.238 82 D C -2.501 173.801 176.300 0.005 0.000 1.302 82 D CA -1.934 52.069 54.000 0.006 0.000 0.884 82 D CB 1.535 42.338 40.800 0.005 0.000 1.456 82 D HN -0.194 nan 8.370 nan 0.000 0.528 83 P HA -0.050 nan 4.420 nan 0.000 0.234 83 P C 0.758 178.061 177.300 0.005 0.000 1.162 83 P CA 0.789 63.892 63.100 0.005 0.000 0.759 83 P CB 0.209 31.914 31.700 0.008 0.000 0.813 84 K N -1.196 119.207 120.400 0.004 0.000 2.379 84 K HA 0.060 4.383 4.320 0.004 0.000 0.194 84 K C 0.304 176.907 176.600 0.005 0.000 1.031 84 K CA 0.401 56.691 56.287 0.005 0.000 1.037 84 K CB 0.213 32.715 32.500 0.004 0.000 0.824 84 K HN -0.006 nan 8.250 nan 0.000 0.516 85 K N 1.543 121.946 120.400 0.004 0.000 2.293 85 K HA 0.179 4.501 4.320 0.004 0.000 0.267 85 K C -0.752 175.849 176.600 0.002 0.000 1.010 85 K CA -0.115 56.175 56.287 0.005 0.000 0.875 85 K CB 1.595 34.097 32.500 0.005 0.000 1.106 85 K HN -0.150 nan 8.250 nan 0.000 0.450 86 T N 2.057 116.615 114.554 0.007 0.000 2.903 86 T HA 0.117 4.470 4.350 0.004 0.000 0.314 86 T C 0.150 174.849 174.700 -0.001 0.000 1.078 86 T CA -0.195 61.908 62.100 0.005 0.000 1.114 86 T CB 0.187 69.069 68.868 0.023 0.000 0.987 86 T HN 0.539 nan 8.240 nan 0.000 0.548 87 c N 2.079 120.668 118.600 -0.019 0.000 2.486 87 c HA 0.726 5.298 4.570 0.004 0.000 0.348 87 c C 0.943 175.032 174.090 -0.002 0.000 1.203 87 c CA -1.116 55.205 56.329 -0.013 0.000 1.911 87 c CB 1.259 43.753 42.510 -0.027 0.000 2.340 87 c HN 1.011 nan 8.230 nan 0.000 0.511 88 S N 0.587 116.297 115.700 0.017 0.000 2.584 88 S HA 0.642 5.115 4.470 0.004 0.000 0.273 88 S C -0.767 173.843 174.600 0.017 0.000 1.311 88 S CA -0.378 57.842 58.200 0.033 0.000 1.034 88 S CB 0.534 63.757 63.200 0.039 0.000 0.939 88 S HN 0.574 nan 8.310 nan 0.000 0.513 89 V N 2.998 122.921 119.914 0.016 0.000 2.555 89 V HA 0.467 4.590 4.120 0.004 0.000 0.302 89 V C 1.016 177.095 176.094 -0.024 0.000 1.038 89 V CA -0.142 62.110 62.300 -0.080 0.000 0.887 89 V CB 1.702 33.305 31.823 -0.367 0.000 0.991 89 V HN 1.144 nan 8.190 nan 0.000 0.434 90 S N 2.030 117.699 115.700 -0.052 0.000 2.502 90 S HA 0.293 4.766 4.470 0.004 0.000 0.215 90 S C 0.299 174.897 174.600 -0.003 0.000 1.009 90 S CA -0.043 58.153 58.200 -0.006 0.000 0.908 90 S CB 0.336 63.527 63.200 -0.015 0.000 0.801 90 S HN 0.775 nan 8.310 nan 0.000 0.505 91 E N -0.554 119.593 120.200 -0.088 0.000 2.347 91 E HA 0.414 4.766 4.350 0.004 0.000 0.285 91 E C -2.222 174.301 176.600 -0.128 0.000 0.925 91 E CA -0.646 55.736 56.400 -0.029 0.000 0.779 91 E CB 1.329 31.012 29.700 -0.027 0.000 1.233 91 E HN 0.380 nan 8.360 nan 0.000 0.414 92 W N 3.886 125.206 121.300 0.034 0.000 2.706 92 W HA 0.648 5.310 4.660 0.004 0.000 0.346 92 W C -0.241 176.294 176.519 0.026 0.000 1.071 92 W CA -0.431 56.934 57.345 0.035 0.000 1.206 92 W CB 1.274 30.760 29.460 0.042 0.000 1.413 92 W HN 0.313 nan 8.180 nan 0.000 0.542 93 I N 3.090 123.823 120.570 0.271 0.000 2.730 93 I HA 0.567 4.740 4.170 0.004 0.000 0.298 93 I C -0.651 175.566 176.117 0.167 0.000 1.089 93 I CA -1.059 60.341 61.300 0.167 0.000 1.041 93 I CB 2.171 40.227 38.000 0.093 0.000 1.235 93 I HN 0.437 nan 8.210 nan 0.000 0.423 94 I N 0.000 120.641 120.570 0.119 0.000 2.984 94 I HA 0.000 4.173 4.170 0.004 0.000 0.288 94 I CA 0.000 61.358 61.300 0.097 0.000 1.566 94 I CB 0.000 38.050 38.000 0.083 0.000 1.214 94 I HN 0.000 nan 8.210 nan 0.000 0.494