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 2wdh_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 -0.002 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 2.562 123.131 120.570 -0.002 0.000 2.440 4 I HA 0.307 4.477 4.170 -0.000 0.000 0.294 4 I C -0.166 175.950 176.117 -0.003 0.000 0.995 4 I CA -0.631 60.668 61.300 -0.003 0.000 1.306 4 I CB 1.316 39.313 38.000 -0.003 0.000 1.407 4 I HN 0.038 nan 8.210 nan 0.000 0.501 5 R N 7.124 127.623 120.500 -0.003 0.000 2.534 5 R HA 0.706 5.046 4.340 -0.000 0.000 0.301 5 R C -1.263 175.035 176.300 -0.003 0.000 0.961 5 R CA -0.615 55.484 56.100 -0.002 0.000 0.871 5 R CB 1.562 31.861 30.300 -0.001 0.000 1.170 5 R HN 0.756 nan 8.270 nan 0.000 0.446 6 I N 0.931 121.499 120.570 -0.004 0.000 2.466 6 I HA 0.531 4.701 4.170 -0.000 0.000 0.289 6 I C -0.953 175.161 176.117 -0.004 0.000 1.026 6 I CA -1.068 60.229 61.300 -0.005 0.000 1.078 6 I CB 2.036 40.032 38.000 -0.007 0.000 1.249 6 I HN 0.278 nan 8.210 nan 0.000 0.429 7 K N 7.278 127.675 120.400 -0.005 0.000 2.213 7 K HA 0.632 4.952 4.320 -0.000 0.000 0.270 7 K C -1.048 175.548 176.600 -0.006 0.000 1.002 7 K CA -0.512 55.774 56.287 -0.002 0.000 0.868 7 K CB 2.392 34.892 32.500 -0.001 0.000 1.093 7 K HN 0.703 nan 8.250 nan 0.000 0.454 8 L N 3.845 125.065 121.223 -0.003 0.000 2.356 8 L HA 0.510 4.850 4.340 -0.000 0.000 0.277 8 L C 0.529 177.399 176.870 0.001 0.000 0.996 8 L CA -0.514 54.321 54.840 -0.009 0.000 0.822 8 L CB 1.698 43.749 42.059 -0.012 0.000 1.256 8 L HN 0.484 nan 8.230 nan 0.000 0.413 9 R N 1.126 121.619 120.500 -0.013 0.000 3.474 9 R HA 0.898 5.238 4.340 -0.000 0.000 0.224 9 R C -0.216 176.061 176.300 -0.039 0.000 1.554 9 R CA -0.513 55.587 56.100 0.000 0.000 0.952 9 R CB 1.328 31.622 30.300 -0.010 0.000 1.691 9 R HN 0.731 nan 8.270 nan 0.000 0.512 10 G N -0.424 108.317 108.800 -0.099 0.000 2.306 10 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.262 10 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.262 10 G C -0.428 174.423 174.900 -0.082 0.000 1.263 10 G CA -0.430 44.522 45.100 -0.247 0.000 1.088 10 G HN 0.449 nan 8.290 nan 0.000 0.489 11 F N -0.212 119.799 119.950 0.101 0.000 2.577 11 F HA 0.299 4.826 4.527 0.000 0.000 0.276 11 F C 1.079 176.975 175.800 0.160 0.000 1.032 11 F CA 0.166 58.260 58.000 0.156 0.000 1.297 11 F CB 0.689 39.745 39.000 0.092 0.000 1.061 11 F HN 0.365 nan 8.300 nan 0.000 0.680 12 D N 0.818 121.357 120.400 0.232 0.000 2.348 12 D HA -0.031 4.609 4.640 -0.000 0.000 0.253 12 D C 0.831 177.110 176.300 -0.035 0.000 1.161 12 D CA 0.099 54.165 54.000 0.109 0.000 0.876 12 D CB 0.531 41.386 40.800 0.091 0.000 1.160 12 D HN 0.211 nan 8.370 nan 0.000 0.459 13 H N 3.309 122.173 119.070 -0.344 0.000 2.556 13 H HA 0.135 4.691 4.556 0.000 0.000 0.273 13 H C 0.024 175.229 175.328 -0.205 0.000 1.030 13 H CA 0.554 56.298 56.048 -0.507 0.000 1.156 13 H CB 0.184 29.606 29.762 -0.567 0.000 1.326 13 H HN 0.383 nan 8.280 nan 0.000 0.609 14 K N -0.392 120.007 120.400 -0.001 0.000 2.353 14 K HA 0.027 4.347 4.320 -0.000 0.000 0.206 14 K C 1.967 178.530 176.600 -0.062 0.000 1.191 14 K CA 0.844 57.089 56.287 -0.071 0.000 0.897 14 K CB 0.259 32.788 32.500 0.048 0.000 1.283 14 K HN 0.278 nan 8.250 nan 0.000 0.477 15 T N 0.466 115.006 114.554 -0.023 0.000 3.098 15 T HA 0.008 4.358 4.350 -0.000 0.000 0.266 15 T C 1.472 176.147 174.700 -0.041 0.000 1.145 15 T CA 0.559 62.644 62.100 -0.024 0.000 1.092 15 T CB 0.092 68.957 68.868 -0.006 0.000 0.908 15 T HN 0.017 nan 8.240 nan 0.000 0.526 16 L N 0.205 121.391 121.223 -0.063 0.000 2.672 16 L HA 0.376 4.716 4.340 -0.000 0.000 0.236 16 L C 1.334 178.154 176.870 -0.082 0.000 1.092 16 L CA 0.989 55.790 54.840 -0.065 0.000 0.887 16 L CB 0.025 42.046 42.059 -0.062 0.000 1.168 16 L HN 0.144 nan 8.230 nan 0.000 0.502 17 D N 0.030 120.357 120.400 -0.121 0.000 2.323 17 D HA 0.057 4.697 4.640 -0.000 0.000 0.209 17 D C 1.777 178.020 176.300 -0.095 0.000 0.973 17 D CA 1.046 54.964 54.000 -0.138 0.000 0.874 17 D CB 0.670 41.323 40.800 -0.245 0.000 0.930 17 D HN 0.349 nan 8.370 nan 0.000 0.521 18 A N -0.565 122.211 122.820 -0.074 0.000 2.108 18 A HA 0.104 4.424 4.320 -0.000 0.000 0.206 18 A C 2.029 179.589 177.584 -0.040 0.000 1.212 18 A CA 0.710 52.715 52.037 -0.053 0.000 0.843 18 A CB -0.198 18.775 19.000 -0.045 0.000 0.902 18 A HN 0.212 nan 8.150 nan 0.000 0.477 19 S N -0.253 115.423 115.700 -0.039 0.000 2.496 19 S HA 0.275 4.745 4.470 -0.000 0.000 0.224 19 S C 1.696 176.278 174.600 -0.029 0.000 0.996 19 S CA 0.903 59.084 58.200 -0.031 0.000 0.927 19 S CB -0.041 63.140 63.200 -0.031 0.000 0.774 19 S HN 0.718 nan 8.310 nan 0.000 0.524 20 A N 0.852 123.651 122.820 -0.034 0.000 2.095 20 A HA 0.261 4.581 4.320 -0.000 0.000 0.212 20 A C 2.047 179.616 177.584 -0.026 0.000 1.162 20 A CA 0.588 52.608 52.037 -0.028 0.000 0.753 20 A CB -0.361 18.621 19.000 -0.030 0.000 0.840 20 A HN 0.570 nan 8.150 nan 0.000 0.468 21 Q N -0.770 119.012 119.800 -0.031 0.000 2.356 21 Q HA 0.045 4.385 4.340 -0.000 0.000 0.205 21 Q C 1.790 177.777 176.000 -0.023 0.000 0.901 21 Q CA 0.302 56.089 55.803 -0.027 0.000 0.938 21 Q CB 0.143 28.861 28.738 -0.033 0.000 1.081 21 Q HN 0.411 nan 8.270 nan 0.000 0.517 22 K N 1.062 121.448 120.400 -0.022 0.000 2.078 22 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 22 K C 1.060 177.651 176.600 -0.016 0.000 1.043 22 K CA 0.641 56.917 56.287 -0.018 0.000 0.960 22 K CB -0.020 32.469 32.500 -0.019 0.000 0.761 22 K HN 0.270 nan 8.250 nan 0.000 0.448 23 I N 2.436 122.997 120.570 -0.016 0.000 3.426 23 I HA -0.046 4.124 4.170 -0.000 0.000 0.295 23 I C 0.520 176.630 176.117 -0.012 0.000 1.215 23 I CA 0.010 61.302 61.300 -0.013 0.000 1.383 23 I CB 0.062 38.054 38.000 -0.013 0.000 1.110 23 I HN -0.173 nan 8.210 nan 0.000 0.540 24 V N -0.035 119.872 119.914 -0.012 0.000 3.356 24 V HA 0.079 4.199 4.120 -0.000 0.000 0.274 24 V C 1.414 177.502 176.094 -0.010 0.000 1.631 24 V CA 0.171 62.464 62.300 -0.011 0.000 1.025 24 V CB 0.459 32.275 31.823 -0.012 0.000 0.840 24 V HN 0.413 nan 8.190 nan 0.000 0.419 25 E N 0.937 121.131 120.200 -0.010 0.000 2.441 25 E HA 0.353 4.703 4.350 -0.000 0.000 0.212 25 E C 1.595 178.190 176.600 -0.008 0.000 0.840 25 E CA 0.754 57.149 56.400 -0.009 0.000 1.143 25 E CB 0.723 30.417 29.700 -0.010 0.000 1.153 25 E HN 0.398 nan 8.360 nan 0.000 0.539 26 A N 0.573 123.388 122.820 -0.009 0.000 2.460 26 A HA 0.549 4.869 4.320 -0.000 0.000 0.258 26 A C 1.420 179.000 177.584 -0.007 0.000 1.300 26 A CA 0.604 52.636 52.037 -0.008 0.000 0.913 26 A CB 0.099 19.094 19.000 -0.009 0.000 1.031 26 A HN 0.198 nan 8.150 nan 0.000 0.512 27 A N -0.839 121.977 122.820 -0.007 0.000 2.141 27 A HA 0.265 4.585 4.320 -0.000 0.000 0.196 27 A C 1.853 179.433 177.584 -0.006 0.000 1.502 27 A CA 0.192 52.225 52.037 -0.007 0.000 1.075 27 A CB 0.051 19.047 19.000 -0.007 0.000 1.217 27 A HN 0.310 nan 8.150 nan 0.000 0.477 28 R N 0.066 120.562 120.500 -0.006 0.000 2.115 28 R HA -0.014 4.326 4.340 -0.000 0.000 0.226 28 R C 2.363 178.660 176.300 -0.005 0.000 1.100 28 R CA 1.387 57.484 56.100 -0.005 0.000 0.980 28 R CB -0.150 30.146 30.300 -0.006 0.000 0.875 28 R HN 0.531 nan 8.270 nan 0.000 0.445 29 R N 0.626 121.123 120.500 -0.005 0.000 2.092 29 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 29 R C 1.936 178.233 176.300 -0.004 0.000 1.119 29 R CA 1.966 58.063 56.100 -0.005 0.000 0.970 29 R CB -0.005 30.292 30.300 -0.005 0.000 0.864 29 R HN 0.205 nan 8.270 nan 0.000 0.440 30 S N -1.375 114.322 115.700 -0.005 0.000 2.501 30 S HA 0.215 4.684 4.470 -0.000 0.000 0.220 30 S C 0.718 175.315 174.600 -0.004 0.000 0.997 30 S CA 0.017 58.214 58.200 -0.004 0.000 0.919 30 S CB 0.801 63.998 63.200 -0.005 0.000 0.778 30 S HN 0.408 nan 8.310 nan 0.000 0.523 31 G N -0.389 108.409 108.800 -0.004 0.000 2.818 31 G HA2 0.681 4.641 3.960 -0.000 0.000 0.286 31 G HA3 0.681 4.641 3.960 -0.000 0.000 0.286 31 G C 0.603 175.501 174.900 -0.004 0.000 1.364 31 G CA -0.377 44.721 45.100 -0.004 0.000 0.938 31 G HN 0.296 nan 8.290 nan 0.000 0.490 32 A N -0.531 122.288 122.820 -0.003 0.000 1.873 32 A HA 0.197 4.517 4.320 -0.000 0.000 0.211 32 A C 0.964 178.546 177.584 -0.003 0.000 1.218 32 A CA 1.529 53.564 52.037 -0.003 0.000 0.659 32 A CB -0.683 18.315 19.000 -0.003 0.000 0.853 32 A HN 0.647 nan 8.150 nan 0.000 0.466 33 Q N -2.230 117.568 119.800 -0.003 0.000 2.418 33 Q HA 0.579 4.919 4.340 -0.000 0.000 0.282 33 Q C -1.879 174.119 176.000 -0.004 0.000 1.044 33 Q CA -0.745 55.056 55.803 -0.004 0.000 0.813 33 Q CB 2.751 31.487 28.738 -0.003 0.000 1.428 33 Q HN 0.282 nan 8.270 nan 0.000 0.402 34 V N 1.246 121.157 119.914 -0.004 0.000 2.495 34 V HA 0.388 4.508 4.120 -0.000 0.000 0.298 34 V C -0.127 175.964 176.094 -0.005 0.000 1.031 34 V CA -0.899 61.399 62.300 -0.005 0.000 0.871 34 V CB 1.625 33.444 31.823 -0.006 0.000 0.988 34 V HN 0.884 nan 8.190 nan 0.000 0.432 35 S N 3.203 118.901 115.700 -0.004 0.000 2.516 35 S HA 0.387 4.857 4.470 -0.000 0.000 0.282 35 S C 0.820 175.417 174.600 -0.004 0.000 1.286 35 S CA -0.067 58.131 58.200 -0.003 0.000 1.066 35 S CB 0.678 63.877 63.200 -0.002 0.000 0.884 35 S HN 1.414 nan 8.310 nan 0.000 0.491 36 G N 3.369 112.167 108.800 -0.005 0.000 2.614 36 G HA2 0.215 4.175 3.960 -0.000 0.000 0.229 36 G HA3 0.215 4.175 3.960 -0.000 0.000 0.229 36 G C -2.633 172.264 174.900 -0.006 0.000 1.232 36 G CA -0.941 44.155 45.100 -0.006 0.000 0.857 36 G HN 0.618 nan 8.290 nan 0.000 0.560 37 P HA 0.140 nan 4.420 nan 0.000 0.261 37 P C 0.108 177.405 177.300 -0.004 0.000 1.203 37 P CA 0.308 63.403 63.100 -0.009 0.000 0.767 37 P CB 0.244 31.935 31.700 -0.015 0.000 0.785 38 I N 2.827 123.397 120.570 -0.000 0.000 2.354 38 I HA 0.621 4.791 4.170 -0.000 0.000 0.292 38 I C -2.623 173.500 176.117 0.011 0.000 0.989 38 I CA -3.109 58.194 61.300 0.005 0.000 1.188 38 I CB 2.379 40.382 38.000 0.005 0.000 1.342 38 I HN 0.102 nan 8.210 nan 0.000 0.457 39 P HA 0.333 nan 4.420 nan 0.000 0.300 39 P C -0.468 176.852 177.300 0.034 0.000 1.356 39 P CA -0.471 62.648 63.100 0.032 0.000 0.823 39 P CB 1.506 33.230 31.700 0.040 0.000 0.934 40 L N 3.577 124.820 121.223 0.034 0.000 2.490 40 L HA 0.648 4.988 4.340 -0.000 0.000 0.245 40 L C -1.911 174.978 176.870 0.032 0.000 1.185 40 L CA -2.480 52.376 54.840 0.027 0.000 0.813 40 L CB -1.083 40.989 42.059 0.022 0.000 1.233 40 L HN 0.177 nan 8.230 nan 0.000 0.489 41 P HA -0.047 nan 4.420 nan 0.000 0.261 41 P C -0.450 176.855 177.300 0.007 0.000 1.173 41 P CA 0.189 63.295 63.100 0.011 0.000 0.760 41 P CB 0.203 31.904 31.700 0.002 0.000 0.783 42 T N 5.352 119.901 114.554 -0.007 0.000 3.455 42 T HA 0.099 4.449 4.350 -0.000 0.000 0.286 42 T C 0.781 175.427 174.700 -0.090 0.000 1.157 42 T CA -0.402 61.664 62.100 -0.057 0.000 1.090 42 T CB -0.536 68.262 68.868 -0.117 0.000 1.112 42 T HN 0.218 nan 8.240 nan 0.000 0.779 43 R N 2.182 122.650 120.500 -0.052 0.000 2.486 43 R HA 0.075 4.415 4.340 -0.000 0.000 0.303 43 R C -0.100 176.147 176.300 -0.088 0.000 0.958 43 R CA -0.022 56.047 56.100 -0.052 0.000 1.077 43 R CB -0.072 30.218 30.300 -0.018 0.000 0.921 43 R HN 0.281 nan 8.270 nan 0.000 0.406 44 V N 4.522 124.372 119.914 -0.106 0.000 2.617 44 V HA 0.295 4.415 4.120 -0.000 0.000 0.298 44 V C 0.779 176.776 176.094 -0.161 0.000 1.048 44 V CA -0.626 61.585 62.300 -0.149 0.000 0.964 44 V CB 1.751 33.481 31.823 -0.156 0.000 1.004 44 V HN 0.529 nan 8.190 nan 0.000 0.466 45 R N 3.871 124.231 120.500 -0.234 0.000 2.443 45 R HA 0.418 4.758 4.340 -0.000 0.000 0.287 45 R C -0.350 175.578 176.300 -0.621 0.000 1.425 45 R CA -0.358 55.557 56.100 -0.307 0.000 1.300 45 R CB 0.734 30.899 30.300 -0.226 0.000 1.129 45 R HN 0.725 nan 8.270 nan 0.000 0.577 46 R N 2.083 122.272 120.500 -0.518 0.000 2.549 46 R HA 0.579 4.919 4.340 -0.000 0.000 0.267 46 R C -0.557 175.401 176.300 -0.571 0.000 1.045 46 R CA -0.424 55.306 56.100 -0.617 0.000 1.115 46 R CB 0.844 30.950 30.300 -0.322 0.000 1.121 46 R HN 0.210 nan 8.270 nan 0.000 0.543 47 F N -2.678 117.299 119.950 0.044 0.000 2.651 47 F HA 0.280 4.807 4.527 -0.000 0.000 0.327 47 F C -0.963 174.901 175.800 0.107 0.000 1.133 47 F CA -1.205 56.840 58.000 0.074 0.000 1.076 47 F CB 0.357 39.411 39.000 0.090 0.000 1.315 47 F HN 0.230 nan 8.300 nan 0.000 0.499 48 T N 2.633 117.370 114.554 0.305 0.000 2.922 48 T HA 0.736 5.086 4.350 -0.000 0.000 0.285 48 T C -0.715 174.051 174.700 0.111 0.000 1.005 48 T CA -0.646 61.580 62.100 0.210 0.000 1.061 48 T CB 2.151 71.149 68.868 0.217 0.000 1.007 48 T HN 0.793 nan 8.240 nan 0.000 0.502 49 V N 2.712 122.624 119.914 -0.004 0.000 3.159 49 V HA 0.566 4.686 4.120 -0.000 0.000 0.308 49 V C -1.578 174.485 176.094 -0.051 0.000 1.190 49 V CA -1.236 61.062 62.300 -0.004 0.000 1.037 49 V CB 2.036 33.887 31.823 0.046 0.000 1.060 49 V HN 0.773 nan 8.190 nan 0.000 0.437 50 I N 4.069 124.629 120.570 -0.016 0.000 2.287 50 I HA 0.497 4.667 4.170 -0.000 0.000 0.290 50 I C 1.380 177.501 176.117 0.008 0.000 1.069 50 I CA -0.239 61.052 61.300 -0.015 0.000 1.237 50 I CB -0.078 37.923 38.000 0.002 0.000 1.418 50 I HN 0.750 nan 8.210 nan 0.000 0.481 51 R N 4.278 124.769 120.500 -0.016 0.000 2.273 51 R HA -0.202 4.138 4.340 -0.000 0.000 0.229 51 R C 1.259 177.581 176.300 0.037 0.000 1.104 51 R CA 1.834 57.933 56.100 -0.001 0.000 0.870 51 R CB -0.963 29.317 30.300 -0.033 0.000 0.894 51 R HN 0.786 nan 8.270 nan 0.000 0.421 52 G N 1.140 109.973 108.800 0.055 0.000 2.562 52 G HA2 0.030 3.990 3.960 -0.000 0.000 0.233 52 G HA3 0.030 3.990 3.960 -0.000 0.000 0.233 52 G C -1.413 173.584 174.900 0.162 0.000 1.266 52 G CA -0.869 44.307 45.100 0.127 0.000 0.852 52 G HN 0.247 nan 8.290 nan 0.000 0.581 53 P HA -0.094 nan 4.420 nan 0.000 0.214 53 P C 1.510 178.951 177.300 0.235 0.000 1.162 53 P CA 0.602 63.798 63.100 0.161 0.000 0.871 53 P CB 0.137 31.913 31.700 0.126 0.000 0.783 54 F N 2.136 122.124 119.950 0.062 0.000 2.016 54 F HA 0.036 4.563 4.527 -0.000 0.000 0.290 54 F C 0.962 176.734 175.800 -0.046 0.000 1.166 54 F CA 1.157 59.159 58.000 0.002 0.000 1.156 54 F CB -0.320 38.669 39.000 -0.018 0.000 0.995 54 F HN -0.089 nan 8.300 nan 0.000 0.477 55 K N -0.176 120.118 120.400 -0.177 0.000 2.579 55 K HA 0.182 4.502 4.320 -0.000 0.000 0.283 55 K C -1.853 174.421 176.600 -0.544 0.000 1.069 55 K CA -0.560 55.508 56.287 -0.364 0.000 0.977 55 K CB 0.145 32.305 32.500 -0.567 0.000 1.334 55 K HN 0.340 nan 8.250 nan 0.000 0.462 56 H N 3.321 122.364 119.070 -0.046 0.000 2.927 56 H HA 0.118 4.674 4.556 -0.000 0.000 0.213 56 H C -0.185 175.118 175.328 -0.041 0.000 1.363 56 H CA -0.723 55.307 56.048 -0.030 0.000 1.369 56 H CB 1.039 30.797 29.762 -0.007 0.000 2.040 56 H HN 0.490 nan 8.280 nan 0.000 0.544 57 K N 0.730 121.134 120.400 0.005 0.000 2.638 57 K HA -0.113 4.207 4.320 -0.000 0.000 0.196 57 K C 0.215 176.811 176.600 -0.007 0.000 1.046 57 K CA 1.023 57.303 56.287 -0.011 0.000 0.925 57 K CB 0.010 32.488 32.500 -0.036 0.000 0.773 57 K HN 0.594 nan 8.250 nan 0.000 0.499 58 D N -1.497 118.910 120.400 0.012 0.000 2.808 58 D HA 0.041 4.681 4.640 -0.000 0.000 0.249 58 D C -0.247 176.033 176.300 -0.033 0.000 1.151 58 D CA -0.041 53.950 54.000 -0.016 0.000 1.089 58 D CB 0.255 41.049 40.800 -0.010 0.000 1.295 58 D HN -0.065 nan 8.370 nan 0.000 0.631 59 S N -0.020 115.648 115.700 -0.052 0.000 3.252 59 S HA -0.285 4.185 4.470 -0.000 0.000 0.349 59 S C 0.396 174.937 174.600 -0.097 0.000 0.899 59 S CA 0.728 58.884 58.200 -0.074 0.000 1.273 59 S CB -1.406 61.760 63.200 -0.058 0.000 0.868 59 S HN 0.366 nan 8.310 nan 0.000 0.472 60 R N 0.846 121.266 120.500 -0.133 0.000 2.745 60 R HA 0.646 4.986 4.340 -0.000 0.000 0.251 60 R C 0.401 176.558 176.300 -0.239 0.000 1.257 60 R CA -0.555 55.447 56.100 -0.163 0.000 1.102 60 R CB 0.324 30.517 30.300 -0.177 0.000 1.151 60 R HN 0.692 nan 8.270 nan 0.000 0.571 61 E N 0.555 120.579 120.200 -0.294 0.000 2.321 61 E HA 0.171 4.521 4.350 -0.000 0.000 0.281 61 E C -1.723 174.580 176.600 -0.495 0.000 0.910 61 E CA -0.524 55.658 56.400 -0.363 0.000 0.770 61 E CB 1.433 30.967 29.700 -0.276 0.000 1.225 61 E HN 0.769 nan 8.360 nan 0.000 0.417 62 H N 2.784 121.574 119.070 -0.466 0.000 2.667 62 H HA 0.589 5.145 4.556 0.000 0.000 0.353 62 H C -0.983 174.110 175.328 -0.392 0.000 1.072 62 H CA -1.045 54.704 56.048 -0.499 0.000 1.214 62 H CB 1.049 30.704 29.762 -0.178 0.000 1.600 62 H HN 0.244 nan 8.280 nan 0.000 0.527 63 F N 0.265 120.344 119.950 0.215 0.000 2.639 63 F HA 0.561 5.088 4.527 -0.000 0.000 0.339 63 F C -0.119 175.660 175.800 -0.035 0.000 1.071 63 F CA -1.298 56.758 58.000 0.093 0.000 0.994 63 F CB 1.713 40.788 39.000 0.125 0.000 1.341 63 F HN 0.635 nan 8.300 nan 0.000 0.498 64 E N 0.291 120.545 120.200 0.090 0.000 2.423 64 E HA 0.629 4.979 4.350 -0.000 0.000 0.269 64 E C -1.835 174.618 176.600 -0.246 0.000 0.948 64 E CA -1.171 55.072 56.400 -0.262 0.000 0.802 64 E CB 2.755 32.300 29.700 -0.259 0.000 1.339 64 E HN 0.593 nan 8.360 nan 0.000 0.445 65 L N 1.387 122.378 121.223 -0.387 0.000 2.556 65 L HA 0.341 4.681 4.340 -0.000 0.000 0.243 65 L C -0.729 175.949 176.870 -0.320 0.000 1.331 65 L CA -0.370 54.262 54.840 -0.347 0.000 0.927 65 L CB 0.345 42.217 42.059 -0.311 0.000 1.219 65 L HN 0.468 nan 8.230 nan 0.000 0.490 66 R N 1.297 121.648 120.500 -0.249 0.000 2.543 66 R HA 0.035 4.375 4.340 -0.000 0.000 0.348 66 R C 0.164 176.390 176.300 -0.123 0.000 0.981 66 R CA 0.242 56.205 56.100 -0.227 0.000 1.019 66 R CB -0.020 30.124 30.300 -0.260 0.000 0.944 66 R HN 0.471 nan 8.270 nan 0.000 0.425 67 T N 4.159 118.693 114.554 -0.034 0.000 3.005 67 T HA 0.116 4.466 4.350 -0.000 0.000 0.323 67 T C -0.173 174.587 174.700 0.101 0.000 1.131 67 T CA -0.669 61.568 62.100 0.229 0.000 0.977 67 T CB -0.182 68.849 68.868 0.272 0.000 1.055 67 T HN 0.479 nan 8.240 nan 0.000 0.562 68 H N 3.456 122.625 119.070 0.165 0.000 2.822 68 H HA 0.380 4.936 4.556 -0.000 0.000 0.373 68 H C 0.644 176.013 175.328 0.068 0.000 1.223 68 H CA 0.332 56.442 56.048 0.102 0.000 1.436 68 H CB 0.461 30.290 29.762 0.111 0.000 1.439 68 H HN 0.452 nan 8.280 nan 0.000 0.618 69 N N 0.831 119.639 118.700 0.181 0.000 2.242 69 N HA 0.444 5.184 4.740 -0.000 0.000 0.292 69 N C -1.082 174.477 175.510 0.082 0.000 1.125 69 N CA -0.742 52.367 53.050 0.098 0.000 0.783 69 N CB 2.947 41.470 38.487 0.060 0.000 1.558 69 N HN 0.512 nan 8.380 nan 0.000 0.472 70 R N 0.988 121.517 120.500 0.049 0.000 2.629 70 R HA 0.591 4.931 4.340 -0.000 0.000 0.266 70 R C -2.056 174.254 176.300 0.016 0.000 1.051 70 R CA -0.632 55.486 56.100 0.031 0.000 0.895 70 R CB 1.421 31.733 30.300 0.020 0.000 1.246 70 R HN 0.453 nan 8.270 nan 0.000 0.459 71 L N 3.235 124.464 121.223 0.010 0.000 2.409 71 L HA 0.766 5.106 4.340 -0.000 0.000 0.262 71 L C -1.774 175.096 176.870 0.001 0.000 0.992 71 L CA -0.654 54.190 54.840 0.005 0.000 0.817 71 L CB 2.602 44.665 42.059 0.007 0.000 1.350 71 L HN 0.441 nan 8.230 nan 0.000 0.411 72 V N 3.084 122.997 119.914 -0.002 0.000 2.777 72 V HA 0.579 4.699 4.120 -0.000 0.000 0.306 72 V C -1.552 174.540 176.094 -0.004 0.000 1.112 72 V CA -0.718 61.580 62.300 -0.004 0.000 0.917 72 V CB 2.164 33.982 31.823 -0.007 0.000 1.018 72 V HN 0.726 nan 8.190 nan 0.000 0.426 73 D N 3.635 124.033 120.400 -0.003 0.000 2.619 73 D HA 0.612 5.252 4.640 -0.000 0.000 0.241 73 D C -0.519 175.779 176.300 -0.003 0.000 1.087 73 D CA -0.198 53.800 54.000 -0.003 0.000 0.851 73 D CB 2.709 43.508 40.800 -0.002 0.000 1.474 73 D HN 0.613 nan 8.370 nan 0.000 0.478 74 I N -0.491 120.077 120.570 -0.004 0.000 2.498 74 I HA 0.443 4.613 4.170 -0.000 0.000 0.301 74 I C 1.417 177.532 176.117 -0.003 0.000 0.984 74 I CA -0.833 60.465 61.300 -0.004 0.000 1.204 74 I CB 1.701 39.699 38.000 -0.004 0.000 1.362 74 I HN 0.364 nan 8.210 nan 0.000 0.471 75 I N 1.246 121.814 120.570 -0.003 0.000 2.628 75 I HA 0.171 4.341 4.170 -0.000 0.000 0.255 75 I C 0.671 176.787 176.117 -0.002 0.000 1.119 75 I CA 0.495 61.794 61.300 -0.002 0.000 1.448 75 I CB -0.174 37.825 38.000 -0.002 0.000 1.133 75 I HN 0.707 nan 8.210 nan 0.000 0.438 76 N N 4.007 122.705 118.700 -0.003 0.000 2.439 76 N HA 0.314 5.054 4.740 -0.000 0.000 0.249 76 N C -2.561 172.947 175.510 -0.003 0.000 1.003 76 N CA -2.277 50.772 53.050 -0.003 0.000 0.942 76 N CB 1.057 39.542 38.487 -0.003 0.000 1.115 76 N HN 0.089 nan 8.380 nan 0.000 0.505 77 P HA 0.197 nan 4.420 nan 0.000 0.234 77 P C -1.344 175.955 177.300 -0.003 0.000 1.799 77 P CA -0.461 62.637 63.100 -0.003 0.000 1.118 77 P CB -0.136 31.562 31.700 -0.003 0.000 1.827 78 N N 2.282 120.981 118.700 -0.003 0.000 2.471 78 N HA 0.263 5.003 4.740 -0.000 0.000 0.288 78 N C 0.822 176.330 175.510 -0.003 0.000 1.220 78 N CA -0.729 52.319 53.050 -0.003 0.000 0.893 78 N CB 1.384 39.869 38.487 -0.003 0.000 1.256 78 N HN -0.131 nan 8.380 nan 0.000 0.534 79 R N 0.218 120.716 120.500 -0.003 0.000 2.189 79 R HA 0.001 4.341 4.340 -0.000 0.000 0.223 79 R C 1.597 177.895 176.300 -0.003 0.000 1.092 79 R CA 0.574 56.672 56.100 -0.003 0.000 0.989 79 R CB -0.513 29.786 30.300 -0.003 0.000 0.876 79 R HN 0.627 nan 8.270 nan 0.000 0.457 80 K N 0.599 120.997 120.400 -0.003 0.000 2.057 80 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 80 K C 1.914 178.512 176.600 -0.004 0.000 1.050 80 K CA 1.970 58.255 56.287 -0.004 0.000 0.935 80 K CB -0.049 32.449 32.500 -0.003 0.000 0.715 80 K HN 0.359 nan 8.250 nan 0.000 0.439 81 T N 0.029 114.581 114.554 -0.004 0.000 2.732 81 T HA -0.073 4.277 4.350 -0.000 0.000 0.261 81 T C 1.996 176.693 174.700 -0.005 0.000 1.040 81 T CA 0.773 62.870 62.100 -0.005 0.000 1.145 81 T CB -0.348 68.517 68.868 -0.005 0.000 0.866 81 T HN 0.006 nan 8.240 nan 0.000 0.427 82 I N 2.328 122.895 120.570 -0.004 0.000 2.462 82 I HA -0.202 3.968 4.170 -0.000 0.000 0.259 82 I C 2.366 178.480 176.117 -0.005 0.000 1.156 82 I CA 1.476 62.773 61.300 -0.005 0.000 1.417 82 I CB -1.365 36.632 38.000 -0.004 0.000 1.088 82 I HN 0.569 nan 8.210 nan 0.000 0.442 83 E N 0.993 121.191 120.200 -0.005 0.000 2.014 83 E HA -0.201 4.149 4.350 -0.000 0.000 0.190 83 E C 1.499 178.096 176.600 -0.006 0.000 0.980 83 E CA 0.616 57.013 56.400 -0.005 0.000 0.807 83 E CB 0.047 29.744 29.700 -0.004 0.000 0.770 83 E HN 0.389 nan 8.360 nan 0.000 0.451 84 Q N 0.255 120.052 119.800 -0.006 0.000 2.541 84 Q HA -0.002 4.338 4.340 -0.000 0.000 0.216 84 Q C 0.926 176.921 176.000 -0.008 0.000 0.968 84 Q CA 0.542 56.341 55.803 -0.007 0.000 0.989 84 Q CB 0.050 28.784 28.738 -0.007 0.000 0.991 84 Q HN 0.351 nan 8.270 nan 0.000 0.549 85 L N -2.870 118.349 121.223 -0.007 0.000 2.932 85 L HA 0.198 4.538 4.340 -0.000 0.000 0.168 85 L C 1.402 178.267 176.870 -0.008 0.000 1.125 85 L CA -0.215 54.620 54.840 -0.008 0.000 0.868 85 L CB -0.375 41.679 42.059 -0.008 0.000 1.496 85 L HN 0.158 nan 8.230 nan 0.000 0.519 86 M N 0.869 120.464 119.600 -0.007 0.000 2.521 86 M HA -0.146 4.334 4.480 -0.000 0.000 0.260 86 M C 1.720 178.016 176.300 -0.007 0.000 1.068 86 M CA 2.022 57.318 55.300 -0.007 0.000 1.060 86 M CB -0.347 32.249 32.600 -0.005 0.000 1.398 86 M HN 0.633 nan 8.290 nan 0.000 0.473 87 T N -3.531 111.019 114.554 -0.007 0.000 3.330 87 T HA 0.137 4.487 4.350 -0.000 0.000 0.240 87 T C 0.454 175.149 174.700 -0.008 0.000 0.988 87 T CA -0.440 61.656 62.100 -0.007 0.000 1.253 87 T CB -0.581 68.283 68.868 -0.006 0.000 1.163 87 T HN 0.075 nan 8.240 nan 0.000 0.382 88 L N 3.964 125.182 121.223 -0.008 0.000 2.694 88 L HA 0.265 4.605 4.340 -0.000 0.000 0.287 88 L C -1.261 175.603 176.870 -0.010 0.000 1.249 88 L CA 0.180 55.015 54.840 -0.009 0.000 1.177 88 L CB -1.369 40.685 42.059 -0.008 0.000 1.435 88 L HN 0.315 nan 8.230 nan 0.000 0.440 89 D N 5.395 125.788 120.400 -0.011 0.000 2.344 89 D HA 0.387 5.027 4.640 -0.000 0.000 0.239 89 D C -0.191 176.101 176.300 -0.013 0.000 1.064 89 D CA -0.182 53.811 54.000 -0.013 0.000 0.829 89 D CB 2.000 42.792 40.800 -0.013 0.000 1.129 89 D HN 0.283 nan 8.370 nan 0.000 0.506 90 L N 2.959 124.173 121.223 -0.015 0.000 3.186 90 L HA 0.220 4.560 4.340 -0.000 0.000 0.317 90 L C -2.180 174.679 176.870 -0.018 0.000 1.296 90 L CA -0.988 53.843 54.840 -0.015 0.000 0.870 90 L CB 0.604 42.655 42.059 -0.014 0.000 1.302 90 L HN 0.157 nan 8.230 nan 0.000 0.590 91 P HA 0.160 nan 4.420 nan 0.000 0.245 91 P C 1.072 178.357 177.300 -0.025 0.000 1.740 91 P CA -0.097 62.987 63.100 -0.027 0.000 1.125 91 P CB 1.335 33.015 31.700 -0.033 0.000 1.747 92 T N 2.070 116.612 114.554 -0.019 0.000 2.680 92 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 92 T C 1.298 175.988 174.700 -0.016 0.000 1.033 92 T CA 2.444 64.536 62.100 -0.013 0.000 1.152 92 T CB -0.372 68.493 68.868 -0.006 0.000 0.859 92 T HN 0.509 nan 8.240 nan 0.000 0.452 93 G N -0.335 108.449 108.800 -0.027 0.000 4.247 93 G HA2 0.407 4.367 3.960 -0.000 0.000 0.231 93 G HA3 0.407 4.367 3.960 -0.000 0.000 0.231 93 G C -0.070 174.777 174.900 -0.089 0.000 1.079 93 G CA 0.037 45.110 45.100 -0.044 0.000 0.850 93 G HN 0.480 nan 8.290 nan 0.000 0.435 94 V N 0.616 120.488 119.914 -0.070 0.000 3.133 94 V HA 0.536 4.656 4.120 -0.000 0.000 0.305 94 V C 0.280 176.321 176.094 -0.089 0.000 1.084 94 V CA -0.218 62.034 62.300 -0.081 0.000 1.089 94 V CB 1.764 33.555 31.823 -0.052 0.000 1.073 94 V HN 0.284 nan 8.190 nan 0.000 0.477 95 E N 1.967 122.113 120.200 -0.089 0.000 2.263 95 E HA 0.701 5.051 4.350 -0.000 0.000 0.264 95 E C -1.187 175.384 176.600 -0.048 0.000 0.923 95 E CA -0.610 55.744 56.400 -0.077 0.000 0.802 95 E CB 1.583 31.226 29.700 -0.096 0.000 1.228 95 E HN 0.555 nan 8.360 nan 0.000 0.417 96 I N -0.158 120.389 120.570 -0.038 0.000 2.692 96 I HA 0.631 4.801 4.170 -0.000 0.000 0.293 96 I C -1.182 174.923 176.117 -0.020 0.000 1.200 96 I CA -0.736 60.548 61.300 -0.026 0.000 1.036 96 I CB 1.718 39.704 38.000 -0.023 0.000 1.258 96 I HN 0.394 nan 8.210 nan 0.000 0.421 97 E N 4.856 125.047 120.200 -0.015 0.000 2.317 97 E HA 0.669 5.019 4.350 -0.000 0.000 0.270 97 E C -1.465 175.130 176.600 -0.008 0.000 0.885 97 E CA -0.668 55.725 56.400 -0.011 0.000 0.760 97 E CB 3.318 33.013 29.700 -0.009 0.000 1.227 97 E HN 0.621 nan 8.360 nan 0.000 0.434 98 I N 2.189 122.755 120.570 -0.007 0.000 2.468 98 I HA 0.249 4.419 4.170 -0.000 0.000 0.285 98 I C -0.550 175.565 176.117 -0.004 0.000 1.039 98 I CA -0.435 60.861 61.300 -0.006 0.000 1.074 98 I CB 1.048 39.044 38.000 -0.006 0.000 1.228 98 I HN 0.075 nan 8.210 nan 0.000 0.436 99 K N 3.612 124.010 120.400 -0.003 0.000 2.395 99 K HA 0.906 5.226 4.320 -0.000 0.000 0.247 99 K C -0.444 176.155 176.600 -0.002 0.000 0.973 99 K CA -0.694 55.592 56.287 -0.002 0.000 0.828 99 K CB 2.402 34.902 32.500 -0.001 0.000 1.272 99 K HN 0.675 nan 8.250 nan 0.000 0.439 100 T N -3.464 111.090 114.554 -0.001 0.000 2.792 100 T HA 0.885 5.235 4.350 -0.000 0.000 0.303 100 T C -0.334 174.366 174.700 -0.001 0.000 1.310 100 T CA -0.485 61.614 62.100 -0.001 0.000 1.007 100 T CB 1.183 70.050 68.868 -0.002 0.000 1.335 100 T HN 0.629 nan 8.240 nan 0.000 0.504 101 V N 0.000 119.914 119.914 -0.001 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