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 2wdm_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 -0.001 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 I N 2.648 123.217 120.570 -0.001 0.000 2.354 4 I HA 0.363 4.533 4.170 0.000 0.000 0.292 4 I C -0.332 175.784 176.117 -0.001 0.000 0.989 4 I CA -0.800 60.499 61.300 -0.001 0.000 1.188 4 I CB 1.502 39.501 38.000 -0.002 0.000 1.342 4 I HN 0.030 nan 8.210 nan 0.000 0.457 5 R N 7.477 127.977 120.500 -0.001 0.000 2.514 5 R HA 0.706 5.046 4.340 0.000 0.000 0.301 5 R C -1.017 175.282 176.300 -0.002 0.000 0.962 5 R CA -0.651 55.449 56.100 -0.001 0.000 0.882 5 R CB 1.631 31.931 30.300 -0.000 0.000 1.143 5 R HN 0.792 nan 8.270 nan 0.000 0.452 6 I N 1.338 121.907 120.570 -0.002 0.000 2.420 6 I HA 0.445 4.615 4.170 0.000 0.000 0.282 6 I C -0.823 175.294 176.117 -0.002 0.000 1.019 6 I CA -0.940 60.359 61.300 -0.002 0.000 1.130 6 I CB 1.753 39.751 38.000 -0.003 0.000 1.262 6 I HN 0.288 nan 8.210 nan 0.000 0.454 7 K N 7.419 127.818 120.400 -0.002 0.000 2.273 7 K HA 0.432 4.752 4.320 0.000 0.000 0.287 7 K C -0.904 175.694 176.600 -0.003 0.000 1.089 7 K CA -0.289 55.998 56.287 -0.000 0.000 0.909 7 K CB 1.650 34.150 32.500 -0.000 0.000 1.123 7 K HN 0.749 nan 8.250 nan 0.000 0.473 8 L N 5.212 126.436 121.223 0.001 0.000 2.283 8 L HA 0.292 4.632 4.340 0.000 0.000 0.281 8 L C 0.228 177.104 176.870 0.009 0.000 1.033 8 L CA -0.349 54.490 54.840 -0.000 0.000 0.848 8 L CB 0.517 42.577 42.059 0.001 0.000 1.226 8 L HN 0.364 nan 8.230 nan 0.000 0.429 9 R N 2.326 122.824 120.500 -0.002 0.000 2.691 9 R HA 0.911 5.251 4.340 0.000 0.000 0.259 9 R C -0.201 176.090 176.300 -0.016 0.000 1.048 9 R CA -0.833 55.270 56.100 0.006 0.000 1.086 9 R CB 1.771 32.060 30.300 -0.018 0.000 1.166 9 R HN 0.626 nan 8.270 nan 0.000 0.526 10 G N -0.615 108.185 108.800 -0.000 0.000 2.368 10 G HA2 0.219 4.179 3.960 0.000 0.000 0.293 10 G HA3 0.219 4.179 3.960 0.000 0.000 0.293 10 G C -0.632 174.316 174.900 0.079 0.000 1.467 10 G CA -0.797 44.281 45.100 -0.037 0.000 0.804 10 G HN 0.512 nan 8.290 nan 0.000 0.535 11 F N -0.600 119.364 119.950 0.025 0.000 2.262 11 F HA 0.189 4.716 4.527 0.000 0.000 0.292 11 F C 1.226 177.028 175.800 0.002 0.000 1.081 11 F CA 0.200 58.175 58.000 -0.043 0.000 1.355 11 F CB 0.643 39.623 39.000 -0.035 0.000 1.069 11 F HN 0.290 nan 8.300 nan 0.000 0.506 12 D N 0.128 120.710 120.400 0.303 0.000 2.277 12 D HA -0.004 4.636 4.640 0.000 0.000 0.249 12 D C 0.562 177.096 176.300 0.389 0.000 1.134 12 D CA -0.188 53.989 54.000 0.296 0.000 0.863 12 D CB 0.499 41.410 40.800 0.185 0.000 1.143 12 D HN 0.209 nan 8.370 nan 0.000 0.458 13 H N 2.751 122.005 119.070 0.307 0.000 2.669 13 H HA 0.201 4.757 4.556 0.000 0.000 0.297 13 H C -0.111 175.250 175.328 0.055 0.000 1.071 13 H CA 0.189 56.323 56.048 0.143 0.000 1.182 13 H CB 0.135 29.889 29.762 -0.014 0.000 1.343 13 H HN 0.370 nan 8.280 nan 0.000 0.582 14 K N -0.292 120.046 120.400 -0.104 0.000 2.410 14 K HA 0.034 4.354 4.320 0.000 0.000 0.204 14 K C 2.062 178.630 176.600 -0.053 0.000 1.268 14 K CA 0.848 57.032 56.287 -0.173 0.000 0.896 14 K CB 0.433 32.837 32.500 -0.161 0.000 1.401 14 K HN 0.270 nan 8.250 nan 0.000 0.479 15 T N 1.989 116.546 114.554 0.006 0.000 2.668 15 T HA -0.077 4.273 4.350 0.000 0.000 0.258 15 T C 1.896 176.608 174.700 0.020 0.000 1.051 15 T CA 0.683 62.792 62.100 0.016 0.000 1.155 15 T CB -0.570 68.319 68.868 0.035 0.000 0.864 15 T HN 0.032 nan 8.240 nan 0.000 0.413 16 L N 2.392 123.645 121.223 0.050 0.000 1.997 16 L HA -0.221 4.119 4.340 0.000 0.000 0.216 16 L C 2.177 179.063 176.870 0.026 0.000 1.074 16 L CA 3.089 57.958 54.840 0.048 0.000 0.763 16 L CB -1.620 40.497 42.059 0.097 0.000 0.890 16 L HN 0.397 nan 8.230 nan 0.000 0.434 17 D N -0.344 120.067 120.400 0.019 0.000 2.120 17 D HA -0.213 4.427 4.640 0.000 0.000 0.191 17 D C 2.058 178.345 176.300 -0.021 0.000 0.994 17 D CA 2.435 56.426 54.000 -0.014 0.000 0.838 17 D CB -0.112 40.659 40.800 -0.050 0.000 0.976 17 D HN 0.484 nan 8.370 nan 0.000 0.447 18 A N 0.167 122.969 122.820 -0.030 0.000 1.834 18 A HA -0.192 4.128 4.320 0.000 0.000 0.216 18 A C 2.461 180.036 177.584 -0.015 0.000 1.203 18 A CA 3.552 55.574 52.037 -0.026 0.000 0.621 18 A CB -1.625 17.357 19.000 -0.031 0.000 0.841 18 A HN 0.489 nan 8.150 nan 0.000 0.446 19 S N 0.599 116.293 115.700 -0.010 0.000 2.399 19 S HA -0.262 4.208 4.470 0.000 0.000 0.235 19 S C 2.068 176.664 174.600 -0.006 0.000 1.063 19 S CA 2.421 60.617 58.200 -0.006 0.000 1.070 19 S CB -1.141 62.057 63.200 -0.002 0.000 0.904 19 S HN 1.374 nan 8.310 nan 0.000 0.456 20 A N 1.144 123.961 122.820 -0.005 0.000 1.997 20 A HA -0.206 4.114 4.320 0.000 0.000 0.221 20 A C 2.243 179.824 177.584 -0.006 0.000 1.172 20 A CA 1.860 53.894 52.037 -0.004 0.000 0.645 20 A CB -0.975 18.024 19.000 -0.002 0.000 0.813 20 A HN 0.756 nan 8.150 nan 0.000 0.454 21 Q N -1.030 118.765 119.800 -0.008 0.000 2.482 21 Q HA -0.028 4.312 4.340 0.000 0.000 0.209 21 Q C 1.777 177.772 176.000 -0.008 0.000 0.961 21 Q CA 0.520 56.318 55.803 -0.009 0.000 0.945 21 Q CB 0.046 28.777 28.738 -0.011 0.000 1.012 21 Q HN 0.509 nan 8.270 nan 0.000 0.515 22 K N 0.391 120.787 120.400 -0.007 0.000 2.262 22 K HA 0.019 4.339 4.320 0.000 0.000 0.200 22 K C 1.327 177.924 176.600 -0.005 0.000 1.049 22 K CA 0.571 56.854 56.287 -0.006 0.000 0.979 22 K CB 0.220 32.717 32.500 -0.006 0.000 0.773 22 K HN 0.324 nan 8.250 nan 0.000 0.474 23 I N 0.831 121.398 120.570 -0.005 0.000 3.419 23 I HA -0.118 4.052 4.170 0.000 0.000 0.286 23 I C 1.748 177.863 176.117 -0.005 0.000 1.268 23 I CA 0.112 61.409 61.300 -0.005 0.000 1.414 23 I CB 0.332 38.329 38.000 -0.005 0.000 1.074 23 I HN -0.198 nan 8.210 nan 0.000 0.457 24 V N 0.892 120.803 119.914 -0.005 0.000 2.667 24 V HA -0.168 3.952 4.120 0.000 0.000 0.252 24 V C 1.852 177.943 176.094 -0.005 0.000 1.065 24 V CA 1.648 63.945 62.300 -0.005 0.000 1.083 24 V CB -0.489 31.331 31.823 -0.006 0.000 0.692 24 V HN 0.466 nan 8.190 nan 0.000 0.468 25 E N 0.206 120.403 120.200 -0.005 0.000 2.434 25 E HA 0.281 4.631 4.350 0.000 0.000 0.207 25 E C 1.648 178.246 176.600 -0.004 0.000 0.929 25 E CA 0.573 56.971 56.400 -0.004 0.000 1.001 25 E CB 0.090 29.787 29.700 -0.005 0.000 1.016 25 E HN 0.448 nan 8.360 nan 0.000 0.502 26 A N 0.843 123.661 122.820 -0.004 0.000 2.324 26 A HA 0.425 4.745 4.320 0.000 0.000 0.240 26 A C 1.275 178.857 177.584 -0.003 0.000 1.347 26 A CA 0.811 52.846 52.037 -0.004 0.000 1.036 26 A CB -0.462 18.536 19.000 -0.004 0.000 0.917 26 A HN 0.251 nan 8.150 nan 0.000 0.519 27 A N -0.874 121.944 122.820 -0.003 0.000 1.857 27 A HA 0.203 4.523 4.320 0.000 0.000 0.198 27 A C 1.829 179.412 177.584 -0.003 0.000 1.775 27 A CA 0.166 52.202 52.037 -0.003 0.000 1.281 27 A CB 0.060 19.058 19.000 -0.003 0.000 1.355 27 A HN 0.378 nan 8.150 nan 0.000 0.417 28 R N 0.172 120.670 120.500 -0.003 0.000 2.115 28 R HA 0.030 4.370 4.340 0.000 0.000 0.226 28 R C 2.134 178.433 176.300 -0.002 0.000 1.100 28 R CA 1.378 57.476 56.100 -0.003 0.000 0.980 28 R CB -0.109 30.189 30.300 -0.003 0.000 0.875 28 R HN 0.441 nan 8.270 nan 0.000 0.445 29 R N 1.151 121.649 120.500 -0.003 0.000 2.300 29 R HA 0.014 4.354 4.340 0.000 0.000 0.199 29 R C 0.759 177.058 176.300 -0.002 0.000 0.920 29 R CA 0.936 57.034 56.100 -0.002 0.000 1.046 29 R CB 0.408 30.706 30.300 -0.003 0.000 0.984 29 R HN 0.144 nan 8.270 nan 0.000 0.493 30 S N -1.599 114.100 115.700 -0.002 0.000 2.602 30 S HA 0.435 4.905 4.470 0.000 0.000 0.240 30 S C 0.564 175.163 174.600 -0.002 0.000 0.992 30 S CA -0.106 58.093 58.200 -0.002 0.000 0.971 30 S CB 1.236 64.435 63.200 -0.002 0.000 0.855 30 S HN 0.501 nan 8.310 nan 0.000 0.481 31 G N 1.476 110.275 108.800 -0.002 0.000 2.178 31 G HA2 0.333 4.293 3.960 0.000 0.000 0.147 31 G HA3 0.333 4.293 3.960 0.000 0.000 0.147 31 G C 0.191 175.089 174.900 -0.002 0.000 1.245 31 G CA -0.166 44.933 45.100 -0.002 0.000 1.275 31 G HN 1.175 nan 8.290 nan 0.000 0.491 32 A N -0.028 122.791 122.820 -0.002 0.000 2.611 32 A HA 0.396 4.716 4.320 0.000 0.000 0.259 32 A C 0.710 178.293 177.584 -0.002 0.000 1.177 32 A CA 1.666 53.702 52.037 -0.002 0.000 0.906 32 A CB -0.369 18.630 19.000 -0.002 0.000 1.095 32 A HN 0.848 nan 8.150 nan 0.000 0.530 33 Q N -1.378 118.421 119.800 -0.002 0.000 2.222 33 Q HA 0.573 4.913 4.340 0.000 0.000 0.252 33 Q C -0.840 175.159 176.000 -0.002 0.000 0.926 33 Q CA -0.653 55.149 55.803 -0.002 0.000 0.899 33 Q CB 1.717 30.454 28.738 -0.002 0.000 1.250 33 Q HN 0.511 nan 8.270 nan 0.000 0.441 34 V N 0.670 120.582 119.914 -0.002 0.000 3.046 34 V HA 0.476 4.596 4.120 0.000 0.000 0.316 34 V C -0.539 175.554 176.094 -0.002 0.000 1.104 34 V CA -0.828 61.471 62.300 -0.002 0.000 1.006 34 V CB 2.183 34.004 31.823 -0.003 0.000 1.058 34 V HN 0.907 nan 8.190 nan 0.000 0.440 35 S N 0.762 116.461 115.700 -0.002 0.000 2.566 35 S HA 0.625 5.095 4.470 0.000 0.000 0.324 35 S C 0.262 174.860 174.600 -0.003 0.000 1.081 35 S CA -0.223 57.976 58.200 -0.002 0.000 1.105 35 S CB 0.877 64.076 63.200 -0.002 0.000 0.981 35 S HN 1.452 nan 8.310 nan 0.000 0.464 36 G N 3.680 112.478 108.800 -0.004 0.000 2.391 36 G HA2 0.187 4.147 3.960 0.000 0.000 0.231 36 G HA3 0.187 4.147 3.960 0.000 0.000 0.231 36 G C -2.613 172.285 174.900 -0.005 0.000 1.107 36 G CA -0.748 44.350 45.100 -0.005 0.000 0.863 36 G HN 0.585 nan 8.290 nan 0.000 0.482 37 P HA 0.034 nan 4.420 nan 0.000 0.256 37 P C 0.427 177.724 177.300 -0.006 0.000 1.189 37 P CA 0.382 63.479 63.100 -0.006 0.000 0.808 37 P CB -0.016 31.680 31.700 -0.008 0.000 0.793 38 I N 3.277 123.844 120.570 -0.004 0.000 2.352 38 I HA 0.440 4.610 4.170 0.000 0.000 0.290 38 I C -2.343 173.772 176.117 -0.003 0.000 1.036 38 I CA -2.879 58.419 61.300 -0.003 0.000 1.336 38 I CB 1.331 39.330 38.000 -0.001 0.000 1.407 38 I HN 0.117 nan 8.210 nan 0.000 0.497 39 P HA 0.268 nan 4.420 nan 0.000 0.288 39 P C -0.536 176.764 177.300 -0.001 0.000 1.363 39 P CA -0.366 62.729 63.100 -0.009 0.000 0.837 39 P CB 1.085 32.771 31.700 -0.024 0.000 0.981 40 L N 3.791 125.019 121.223 0.009 0.000 2.375 40 L HA 0.631 4.971 4.340 0.000 0.000 0.271 40 L C -2.057 174.828 176.870 0.025 0.000 1.107 40 L CA -2.632 52.217 54.840 0.015 0.000 0.806 40 L CB -0.400 41.670 42.059 0.018 0.000 1.146 40 L HN 0.152 nan 8.230 nan 0.000 0.447 41 P HA -0.069 nan 4.420 nan 0.000 0.261 41 P C -0.143 177.190 177.300 0.056 0.000 1.158 41 P CA 0.239 63.359 63.100 0.032 0.000 0.758 41 P CB 0.164 31.878 31.700 0.024 0.000 0.763 42 T N 3.999 118.601 114.554 0.080 0.000 2.795 42 T HA 0.140 4.490 4.350 0.000 0.000 0.314 42 T C 0.826 175.570 174.700 0.074 0.000 1.069 42 T CA -0.183 61.991 62.100 0.125 0.000 1.071 42 T CB 0.239 69.212 68.868 0.175 0.000 0.988 42 T HN 0.317 nan 8.240 nan 0.000 0.543 43 R N 1.871 122.414 120.500 0.071 0.000 2.443 43 R HA 0.343 4.683 4.340 0.000 0.000 0.287 43 R C -0.930 175.389 176.300 0.033 0.000 1.425 43 R CA -0.353 55.775 56.100 0.048 0.000 1.300 43 R CB 0.603 30.935 30.300 0.054 0.000 1.129 43 R HN 0.377 nan 8.270 nan 0.000 0.577 44 V N 2.605 122.523 119.914 0.006 0.000 2.811 44 V HA 0.221 4.341 4.120 0.000 0.000 0.302 44 V C 1.303 177.383 176.094 -0.024 0.000 1.063 44 V CA -0.184 62.097 62.300 -0.032 0.000 1.088 44 V CB 0.932 32.720 31.823 -0.059 0.000 0.982 44 V HN 0.434 nan 8.190 nan 0.000 0.485 45 R N 2.533 123.000 120.500 -0.055 0.000 2.772 45 R HA 0.306 4.646 4.340 0.000 0.000 0.358 45 R C 0.390 176.604 176.300 -0.142 0.000 1.143 45 R CA -0.354 55.737 56.100 -0.013 0.000 1.153 45 R CB 0.342 30.684 30.300 0.070 0.000 1.329 45 R HN 0.738 nan 8.270 nan 0.000 0.615 46 R N 0.370 120.730 120.500 -0.232 0.000 3.073 46 R HA 0.156 4.496 4.340 0.000 0.000 0.290 46 R C -0.246 175.839 176.300 -0.359 0.000 1.130 46 R CA 0.645 56.471 56.100 -0.455 0.000 1.186 46 R CB 0.178 30.318 30.300 -0.268 0.000 1.166 46 R HN 0.068 nan 8.270 nan 0.000 0.563 47 F N -4.085 115.895 119.950 0.049 0.000 2.656 47 F HA 0.196 4.723 4.527 0.000 0.000 0.317 47 F C -1.139 174.685 175.800 0.040 0.000 1.016 47 F CA -1.155 56.875 58.000 0.051 0.000 1.097 47 F CB -0.253 38.786 39.000 0.065 0.000 1.360 47 F HN 0.237 nan 8.300 nan 0.000 0.593 48 T N 2.657 117.356 114.554 0.242 0.000 2.882 48 T HA 0.712 5.062 4.350 0.000 0.000 0.287 48 T C -0.767 173.975 174.700 0.069 0.000 1.014 48 T CA -0.506 61.678 62.100 0.140 0.000 1.049 48 T CB 1.825 70.749 68.868 0.094 0.000 1.001 48 T HN 1.252 nan 8.240 nan 0.000 0.525 49 V N 3.810 123.692 119.914 -0.053 0.000 2.823 49 V HA 0.345 4.465 4.120 0.000 0.000 0.296 49 V C -1.146 174.891 176.094 -0.096 0.000 1.250 49 V CA -1.240 61.028 62.300 -0.053 0.000 0.939 49 V CB 1.476 33.287 31.823 -0.020 0.000 1.062 49 V HN 0.854 nan 8.190 nan 0.000 0.433 50 I N 4.571 125.104 120.570 -0.063 0.000 2.683 50 I HA 0.324 4.495 4.170 0.000 0.000 0.286 50 I C 1.083 177.185 176.117 -0.024 0.000 1.175 50 I CA 0.194 61.463 61.300 -0.052 0.000 1.429 50 I CB -0.209 37.772 38.000 -0.032 0.000 1.371 50 I HN 0.792 nan 8.210 nan 0.000 0.569 51 R N 4.661 125.151 120.500 -0.017 0.000 0.865 51 R HA 0.176 4.516 4.340 0.000 0.000 0.047 51 R C 0.836 177.173 176.300 0.061 0.000 0.427 51 R CA 0.354 56.465 56.100 0.018 0.000 2.156 51 R CB -1.023 29.287 30.300 0.016 0.000 0.472 51 R HN 0.962 nan 8.270 nan 0.000 0.800 52 G N 1.835 110.691 108.800 0.093 0.000 2.946 52 G HA2 -0.181 3.780 3.960 0.000 0.000 0.333 52 G HA3 -0.181 3.780 3.960 0.000 0.000 0.333 52 G C -1.294 173.691 174.900 0.141 0.000 0.155 52 G CA -0.119 45.074 45.100 0.155 0.000 1.247 52 G HN 0.466 nan 8.290 nan 0.000 0.506 53 P HA -0.084 nan 4.420 nan 0.000 0.219 53 P C 1.389 178.809 177.300 0.200 0.000 1.150 53 P CA 0.985 64.170 63.100 0.142 0.000 0.814 53 P CB 0.207 31.983 31.700 0.128 0.000 0.787 54 F N 2.028 121.986 119.950 0.013 0.000 2.202 54 F HA 0.214 4.741 4.527 0.000 0.000 0.266 54 F C 0.759 176.488 175.800 -0.118 0.000 1.173 54 F CA 0.734 58.704 58.000 -0.049 0.000 1.075 54 F CB -0.054 38.910 39.000 -0.060 0.000 1.046 54 F HN -0.214 nan 8.300 nan 0.000 0.531 55 K N 0.361 120.580 120.400 -0.301 0.000 2.690 55 K HA 0.205 4.525 4.320 0.000 0.000 0.305 55 K C -1.862 174.369 176.600 -0.616 0.000 1.200 55 K CA -0.511 55.509 56.287 -0.445 0.000 1.071 55 K CB 0.067 32.221 32.500 -0.575 0.000 1.366 55 K HN 0.402 nan 8.250 nan 0.000 0.513 56 H N 2.883 121.944 119.070 -0.016 0.000 2.823 56 H HA 0.149 4.705 4.556 0.000 0.000 0.222 56 H C -0.047 175.264 175.328 -0.027 0.000 1.414 56 H CA -0.740 55.304 56.048 -0.006 0.000 1.289 56 H CB 0.949 30.720 29.762 0.015 0.000 1.970 56 H HN 0.450 nan 8.280 nan 0.000 0.517 57 K N 1.015 121.419 120.400 0.005 0.000 2.674 57 K HA -0.135 4.185 4.320 0.000 0.000 0.195 57 K C -0.035 176.557 176.600 -0.013 0.000 1.041 57 K CA 1.092 57.369 56.287 -0.017 0.000 0.920 57 K CB -0.123 32.352 32.500 -0.042 0.000 0.772 57 K HN 0.587 nan 8.250 nan 0.000 0.503 58 D N -1.868 118.537 120.400 0.008 0.000 2.837 58 D HA 0.028 4.668 4.640 0.000 0.000 0.294 58 D C -0.371 175.912 176.300 -0.029 0.000 1.158 58 D CA 0.020 54.009 54.000 -0.019 0.000 1.073 58 D CB 0.554 41.347 40.800 -0.011 0.000 1.419 58 D HN -0.066 nan 8.370 nan 0.000 0.584 59 S N -0.122 115.550 115.700 -0.047 0.000 3.367 59 S HA -0.293 4.177 4.470 0.000 0.000 0.375 59 S C 0.502 175.058 174.600 -0.073 0.000 0.962 59 S CA 0.936 59.101 58.200 -0.058 0.000 1.229 59 S CB -1.470 61.707 63.200 -0.038 0.000 0.905 59 S HN 0.459 nan 8.310 nan 0.000 0.482 60 R N 0.882 121.312 120.500 -0.116 0.000 2.743 60 R HA 0.627 4.967 4.340 0.000 0.000 0.167 60 R C 0.454 176.645 176.300 -0.181 0.000 0.873 60 R CA -0.286 55.731 56.100 -0.138 0.000 1.366 60 R CB 0.131 30.327 30.300 -0.173 0.000 0.940 60 R HN 0.666 nan 8.270 nan 0.000 0.545 61 E N 0.816 120.868 120.200 -0.248 0.000 2.415 61 E HA 0.121 4.471 4.350 0.000 0.000 0.302 61 E C -1.555 174.793 176.600 -0.421 0.000 0.907 61 E CA -0.429 55.811 56.400 -0.266 0.000 0.798 61 E CB 0.863 30.456 29.700 -0.179 0.000 1.315 61 E HN 0.754 nan 8.360 nan 0.000 0.396 62 H N 2.302 121.133 119.070 -0.398 0.000 2.533 62 H HA 0.606 5.162 4.556 0.000 0.000 0.343 62 H C -0.728 174.310 175.328 -0.483 0.000 1.160 62 H CA -0.992 54.789 56.048 -0.444 0.000 1.218 62 H CB 1.054 30.698 29.762 -0.197 0.000 1.566 62 H HN 0.129 nan 8.280 nan 0.000 0.522 63 F N -0.123 119.822 119.950 -0.008 0.000 2.611 63 F HA 0.361 4.888 4.527 0.000 0.000 0.374 63 F C 0.224 175.707 175.800 -0.529 0.000 1.110 63 F CA -1.113 56.744 58.000 -0.239 0.000 1.090 63 F CB 1.383 40.296 39.000 -0.144 0.000 1.388 63 F HN 0.760 nan 8.300 nan 0.000 0.501 64 E N -0.087 119.960 120.200 -0.255 0.000 2.413 64 E HA 0.624 4.974 4.350 0.000 0.000 0.277 64 E C -2.056 174.340 176.600 -0.340 0.000 0.958 64 E CA -1.035 55.152 56.400 -0.355 0.000 0.779 64 E CB 2.539 32.102 29.700 -0.228 0.000 1.278 64 E HN 0.452 nan 8.360 nan 0.000 0.456 65 L N 1.687 122.725 121.223 -0.308 0.000 2.489 65 L HA 0.378 4.718 4.340 0.000 0.000 0.257 65 L C -1.184 175.555 176.870 -0.220 0.000 1.215 65 L CA -0.261 54.403 54.840 -0.293 0.000 0.915 65 L CB 0.880 42.827 42.059 -0.187 0.000 1.146 65 L HN 0.556 nan 8.230 nan 0.000 0.494 66 R N 2.040 122.384 120.500 -0.259 0.000 2.459 66 R HA 0.234 4.574 4.340 0.000 0.000 0.301 66 R C -0.091 176.098 176.300 -0.185 0.000 1.286 66 R CA -0.041 55.922 56.100 -0.229 0.000 1.046 66 R CB 0.013 30.120 30.300 -0.320 0.000 1.071 66 R HN 0.452 nan 8.270 nan 0.000 0.512 67 T N 3.489 118.066 114.554 0.037 0.000 2.738 67 T HA 0.068 4.418 4.350 0.000 0.000 0.294 67 T C 0.046 174.819 174.700 0.122 0.000 0.914 67 T CA -0.116 62.097 62.100 0.189 0.000 1.052 67 T CB -0.145 68.842 68.868 0.198 0.000 0.897 67 T HN 0.456 nan 8.240 nan 0.000 0.522 68 H N 3.308 122.467 119.070 0.148 0.000 2.603 68 H HA 0.394 4.950 4.556 0.000 0.000 0.370 68 H C 0.369 175.728 175.328 0.051 0.000 1.225 68 H CA -0.861 55.240 56.048 0.088 0.000 1.410 68 H CB 0.718 30.544 29.762 0.105 0.000 1.495 68 H HN 0.457 nan 8.280 nan 0.000 0.602 69 N N 1.275 120.082 118.700 0.178 0.000 2.308 69 N HA 0.303 5.043 4.740 0.000 0.000 0.283 69 N C -1.258 174.278 175.510 0.044 0.000 1.105 69 N CA -0.738 52.362 53.050 0.084 0.000 0.840 69 N CB 2.928 41.453 38.487 0.064 0.000 1.633 69 N HN 0.504 nan 8.380 nan 0.000 0.476 70 R N 1.322 121.839 120.500 0.028 0.000 2.518 70 R HA 0.394 4.734 4.340 0.000 0.000 0.287 70 R C -1.759 174.545 176.300 0.008 0.000 1.135 70 R CA -0.594 55.512 56.100 0.011 0.000 0.967 70 R CB 1.059 31.362 30.300 0.005 0.000 1.212 70 R HN 0.488 nan 8.270 nan 0.000 0.422 71 L N 4.779 126.005 121.223 0.005 0.000 2.334 71 L HA 0.744 5.084 4.340 0.000 0.000 0.275 71 L C -1.258 175.612 176.870 0.000 0.000 1.036 71 L CA -0.421 54.421 54.840 0.003 0.000 0.807 71 L CB 2.039 44.101 42.059 0.004 0.000 1.231 71 L HN 0.436 nan 8.230 nan 0.000 0.438 72 V N 2.733 122.647 119.914 -0.000 0.000 3.012 72 V HA 0.618 4.738 4.120 0.000 0.000 0.307 72 V C -1.196 174.897 176.094 -0.001 0.000 1.166 72 V CA -0.894 61.405 62.300 -0.002 0.000 0.974 72 V CB 2.105 33.926 31.823 -0.002 0.000 1.040 72 V HN 0.715 nan 8.190 nan 0.000 0.428 73 D N 1.875 122.274 120.400 -0.002 0.000 2.493 73 D HA 0.774 5.414 4.640 0.000 0.000 0.239 73 D C -0.908 175.391 176.300 -0.002 0.000 1.049 73 D CA -0.206 53.793 54.000 -0.001 0.000 1.008 73 D CB 2.630 43.429 40.800 -0.001 0.000 1.398 73 D HN 0.668 nan 8.370 nan 0.000 0.513 74 I N -0.973 119.596 120.570 -0.002 0.000 2.644 74 I HA 0.377 4.547 4.170 0.000 0.000 0.291 74 I C 0.932 177.048 176.117 -0.001 0.000 1.180 74 I CA -0.907 60.391 61.300 -0.002 0.000 1.040 74 I CB 2.105 40.104 38.000 -0.002 0.000 1.255 74 I HN 0.378 nan 8.210 nan 0.000 0.422 75 I N 2.204 122.773 120.570 -0.001 0.000 2.244 75 I HA 0.146 4.316 4.170 0.000 0.000 0.231 75 I C 0.842 176.958 176.117 -0.001 0.000 1.065 75 I CA 0.822 62.121 61.300 -0.001 0.000 1.358 75 I CB -0.225 37.774 38.000 -0.001 0.000 1.130 75 I HN 0.724 nan 8.210 nan 0.000 0.411 76 N N 3.320 122.019 118.700 -0.001 0.000 2.521 76 N HA 0.293 5.033 4.740 0.000 0.000 0.236 76 N C -2.496 173.013 175.510 -0.001 0.000 1.067 76 N CA -2.492 50.557 53.050 -0.001 0.000 0.939 76 N CB 0.498 38.985 38.487 -0.001 0.000 1.201 76 N HN 0.204 nan 8.380 nan 0.000 0.511 77 P HA 0.059 nan 4.420 nan 0.000 0.268 77 P C -0.691 176.608 177.300 -0.001 0.000 1.485 77 P CA -0.178 62.921 63.100 -0.002 0.000 1.102 77 P CB -0.015 31.684 31.700 -0.002 0.000 1.501 78 N N 4.236 122.935 118.700 -0.002 0.000 2.465 78 N HA 0.185 4.925 4.740 0.000 0.000 0.294 78 N C 0.895 176.404 175.510 -0.002 0.000 1.333 78 N CA -0.419 52.630 53.050 -0.001 0.000 0.932 78 N CB 0.567 39.053 38.487 -0.001 0.000 1.092 78 N HN 0.039 nan 8.380 nan 0.000 0.519 79 R N -0.707 119.792 120.500 -0.002 0.000 2.237 79 R HA 0.183 4.523 4.340 0.000 0.000 0.195 79 R C 1.762 178.061 176.300 -0.002 0.000 0.956 79 R CA 0.107 56.206 56.100 -0.002 0.000 1.029 79 R CB -0.323 29.976 30.300 -0.001 0.000 0.972 79 R HN 0.554 nan 8.270 nan 0.000 0.493 80 K N 0.925 121.324 120.400 -0.002 0.000 2.283 80 K HA -0.061 4.259 4.320 0.000 0.000 0.202 80 K C 1.536 178.135 176.600 -0.002 0.000 1.048 80 K CA 1.655 57.941 56.287 -0.002 0.000 0.948 80 K CB 0.268 32.767 32.500 -0.002 0.000 0.742 80 K HN 0.295 nan 8.250 nan 0.000 0.458 81 T N -0.548 114.005 114.554 -0.002 0.000 2.818 81 T HA -0.000 4.350 4.350 0.000 0.000 0.246 81 T C 1.960 176.658 174.700 -0.003 0.000 1.036 81 T CA 0.170 62.268 62.100 -0.002 0.000 1.160 81 T CB -0.301 68.566 68.868 -0.002 0.000 0.869 81 T HN -0.081 nan 8.240 nan 0.000 0.419 82 I N 2.396 122.965 120.570 -0.002 0.000 2.367 82 I HA -0.191 3.979 4.170 0.000 0.000 0.256 82 I C 2.436 178.551 176.117 -0.003 0.000 1.132 82 I CA 1.729 63.027 61.300 -0.002 0.000 1.397 82 I CB -1.092 36.907 38.000 -0.002 0.000 1.074 82 I HN 0.563 nan 8.210 nan 0.000 0.435 83 E N 0.426 120.625 120.200 -0.002 0.000 2.127 83 E HA -0.213 4.137 4.350 0.000 0.000 0.191 83 E C 2.080 178.678 176.600 -0.003 0.000 0.964 83 E CA 0.234 56.633 56.400 -0.002 0.000 0.832 83 E CB 0.090 29.788 29.700 -0.002 0.000 0.790 83 E HN 0.249 nan 8.360 nan 0.000 0.465 84 Q N 0.322 120.120 119.800 -0.003 0.000 2.368 84 Q HA -0.094 4.246 4.340 0.000 0.000 0.210 84 Q C 1.241 177.239 176.000 -0.003 0.000 0.982 84 Q CA 1.399 57.200 55.803 -0.003 0.000 0.884 84 Q CB 0.197 28.933 28.738 -0.003 0.000 0.933 84 Q HN 0.401 nan 8.270 nan 0.000 0.460 85 L N -3.037 118.184 121.223 -0.003 0.000 3.147 85 L HA 0.178 4.518 4.340 0.000 0.000 0.166 85 L C 1.749 178.617 176.870 -0.004 0.000 1.146 85 L CA 0.364 55.201 54.840 -0.004 0.000 0.858 85 L CB -0.883 41.174 42.059 -0.004 0.000 1.500 85 L HN 0.115 nan 8.230 nan 0.000 0.547 86 M N 1.594 121.192 119.600 -0.004 0.000 2.492 86 M HA -0.321 4.159 4.480 0.000 0.000 0.253 86 M C 1.763 178.060 176.300 -0.004 0.000 1.038 86 M CA 3.152 58.449 55.300 -0.004 0.000 1.046 86 M CB -0.929 31.669 32.600 -0.003 0.000 1.330 86 M HN 0.521 nan 8.290 nan 0.000 0.440 87 T N -3.174 111.377 114.554 -0.004 0.000 3.001 87 T HA 0.264 4.614 4.350 0.000 0.000 0.251 87 T C 0.625 175.322 174.700 -0.004 0.000 1.040 87 T CA 0.052 62.150 62.100 -0.004 0.000 0.985 87 T CB -0.150 68.716 68.868 -0.003 0.000 1.011 87 T HN 0.292 nan 8.240 nan 0.000 0.509 88 L N 3.681 124.901 121.223 -0.004 0.000 2.648 88 L HA 0.381 4.721 4.340 0.000 0.000 0.238 88 L C -0.973 175.894 176.870 -0.004 0.000 1.316 88 L CA -0.594 54.244 54.840 -0.004 0.000 1.241 88 L CB -0.908 41.149 42.059 -0.003 0.000 1.499 88 L HN 0.088 nan 8.230 nan 0.000 0.411 89 D N 2.402 122.799 120.400 -0.005 0.000 2.313 89 D HA 0.380 5.020 4.640 0.000 0.000 0.247 89 D C 0.031 176.328 176.300 -0.005 0.000 1.094 89 D CA -0.076 53.921 54.000 -0.005 0.000 0.925 89 D CB 2.065 42.861 40.800 -0.006 0.000 1.188 89 D HN 0.224 nan 8.370 nan 0.000 0.430 90 L N 0.806 122.026 121.223 -0.005 0.000 3.293 90 L HA 0.174 4.514 4.340 0.000 0.000 0.345 90 L C -2.293 174.574 176.870 -0.005 0.000 1.311 90 L CA -0.941 53.897 54.840 -0.004 0.000 0.846 90 L CB 0.286 42.343 42.059 -0.004 0.000 1.293 90 L HN 0.202 nan 8.230 nan 0.000 0.601 91 P HA 0.221 nan 4.420 nan 0.000 0.287 91 P C 0.652 177.949 177.300 -0.006 0.000 1.281 91 P CA 0.000 63.096 63.100 -0.008 0.000 0.781 91 P CB 2.309 34.001 31.700 -0.013 0.000 0.903 92 T N 1.514 116.067 114.554 -0.002 0.000 2.781 92 T HA 0.098 4.448 4.350 0.000 0.000 0.252 92 T C 1.262 175.963 174.700 0.003 0.000 1.039 92 T CA 1.720 63.822 62.100 0.003 0.000 1.147 92 T CB -0.534 68.339 68.868 0.009 0.000 0.865 92 T HN 0.559 nan 8.240 nan 0.000 0.423 93 G N 0.590 109.390 108.800 0.001 0.000 4.162 93 G HA2 0.432 4.392 3.960 0.000 0.000 0.252 93 G HA3 0.432 4.392 3.960 0.000 0.000 0.252 93 G C -0.218 174.659 174.900 -0.038 0.000 1.064 93 G CA -0.133 44.963 45.100 -0.006 0.000 0.850 93 G HN 0.460 nan 8.290 nan 0.000 0.454 94 V N 0.684 120.581 119.914 -0.028 0.000 2.785 94 V HA 0.574 4.694 4.120 0.000 0.000 0.300 94 V C -0.102 175.958 176.094 -0.057 0.000 1.062 94 V CA -0.580 61.697 62.300 -0.039 0.000 1.029 94 V CB 1.811 33.628 31.823 -0.010 0.000 1.024 94 V HN 0.236 nan 8.190 nan 0.000 0.477 95 E N 3.292 123.450 120.200 -0.070 0.000 2.199 95 E HA 0.582 4.932 4.350 0.000 0.000 0.269 95 E C -1.087 175.489 176.600 -0.040 0.000 0.899 95 E CA -0.606 55.755 56.400 -0.066 0.000 0.772 95 E CB 1.279 30.920 29.700 -0.099 0.000 1.155 95 E HN 0.539 nan 8.360 nan 0.000 0.408 96 I N 0.897 121.448 120.570 -0.031 0.000 2.569 96 I HA 0.663 4.833 4.170 0.000 0.000 0.296 96 I C -0.574 175.532 176.117 -0.018 0.000 1.028 96 I CA -0.803 60.485 61.300 -0.020 0.000 1.082 96 I CB 1.673 39.664 38.000 -0.015 0.000 1.264 96 I HN 0.423 nan 8.210 nan 0.000 0.429 97 E N 4.782 124.974 120.200 -0.014 0.000 2.278 97 E HA 0.616 4.966 4.350 0.000 0.000 0.272 97 E C -1.668 174.928 176.600 -0.007 0.000 0.890 97 E CA -0.521 55.873 56.400 -0.011 0.000 0.770 97 E CB 3.130 32.823 29.700 -0.011 0.000 1.212 97 E HN 0.574 nan 8.360 nan 0.000 0.415 98 I N 3.147 123.713 120.570 -0.006 0.000 2.533 98 I HA 0.328 4.498 4.170 0.000 0.000 0.290 98 I C -0.300 175.815 176.117 -0.004 0.000 1.056 98 I CA -0.457 60.840 61.300 -0.005 0.000 1.057 98 I CB 1.394 39.391 38.000 -0.005 0.000 1.240 98 I HN 0.170 nan 8.210 nan 0.000 0.423 99 K N 3.293 123.692 120.400 -0.003 0.000 2.439 99 K HA 0.929 5.249 4.320 0.000 0.000 0.260 99 K C -0.891 175.709 176.600 -0.001 0.000 1.032 99 K CA -0.847 55.438 56.287 -0.002 0.000 0.882 99 K CB 2.321 34.820 32.500 -0.001 0.000 1.420 99 K HN 0.675 nan 8.250 nan 0.000 0.455 100 T N -3.902 110.651 114.554 -0.001 0.000 2.749 100 T HA 0.804 5.154 4.350 0.000 0.000 0.310 100 T C -0.458 174.241 174.700 -0.000 0.000 1.496 100 T CA -0.496 61.603 62.100 -0.001 0.000 1.006 100 T CB 1.047 69.914 68.868 -0.001 0.000 1.457 100 T HN 0.819 nan 8.240 nan 0.000 0.497 101 V N 0.000 119.914 119.914 -0.000 0.000 2.409 101 V HA 0.000 4.120 4.120 0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556