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 1i5l_1_B DATA FIRST_RESID 3 DATA SEQUENCE PRPLDVLNRS LKSPVIVRLK GGREFRGTLD GYDIHMNLVL LDAEEIQNGE DATA SEQUENCE VVRKVGSVVI RGDTVVFVSP APG 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 P HA 0.000 nan 4.420 nan 0.000 0.000 3 P C 0.000 177.305 177.300 0.008 0.000 0.000 3 P CA 0.000 63.104 63.100 0.007 0.000 0.000 3 P CB 0.000 31.706 31.700 0.010 0.000 0.000 4 R N -0.079 120.422 120.500 0.003 0.000 2.310 4 R HA 0.238 4.577 4.340 -0.001 0.000 0.199 4 R C -1.227 175.067 176.300 -0.009 0.000 0.891 4 R CA 0.244 56.344 56.100 -0.001 0.000 1.060 4 R CB -1.015 29.284 30.300 -0.003 0.000 1.188 4 R HN 0.196 nan 8.270 nan 0.000 0.607 5 P HA -0.094 nan 4.420 nan 0.000 0.215 5 P C 1.402 178.671 177.300 -0.051 0.000 1.157 5 P CA 1.135 64.219 63.100 -0.027 0.000 0.868 5 P CB -0.047 31.642 31.700 -0.017 0.000 0.788 6 L N -0.934 120.270 121.223 -0.032 0.000 2.187 6 L HA -0.216 4.123 4.340 -0.001 0.000 0.213 6 L C 1.759 178.606 176.870 -0.037 0.000 1.100 6 L CA 1.483 56.300 54.840 -0.038 0.000 0.765 6 L CB -0.956 41.144 42.059 0.068 0.000 0.904 6 L HN -0.002 nan 8.230 nan 0.000 0.437 7 D N -0.540 119.856 120.400 -0.006 0.000 2.117 7 D HA -0.141 4.498 4.640 -0.001 0.000 0.198 7 D C 2.293 178.579 176.300 -0.023 0.000 0.982 7 D CA 0.878 54.885 54.000 0.011 0.000 0.828 7 D CB -0.124 40.684 40.800 0.013 0.000 0.967 7 D HN 0.012 nan 8.370 nan 0.000 0.464 8 V N 0.760 120.646 119.914 -0.048 0.000 2.392 8 V HA -0.213 3.906 4.120 -0.001 0.000 0.249 8 V C 2.426 178.463 176.094 -0.095 0.000 1.059 8 V CA 1.153 63.420 62.300 -0.055 0.000 1.051 8 V CB -0.454 31.338 31.823 -0.050 0.000 0.658 8 V HN 0.258 nan 8.190 nan 0.000 0.455 9 L N 0.304 121.411 121.223 -0.194 0.000 2.046 9 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 9 L C 2.602 179.321 176.870 -0.250 0.000 1.077 9 L CA 1.908 56.540 54.840 -0.347 0.000 0.747 9 L CB -0.765 40.819 42.059 -0.793 0.000 0.896 9 L HN 0.442 nan 8.230 nan 0.000 0.432 10 N N 1.077 119.701 118.700 -0.127 0.000 2.120 10 N HA -0.201 4.538 4.740 -0.001 0.000 0.188 10 N C 1.829 177.381 175.510 0.070 0.000 1.024 10 N CA 1.345 54.473 53.050 0.131 0.000 0.852 10 N CB 0.013 38.622 38.487 0.203 0.000 1.003 10 N HN 0.235 nan 8.380 nan 0.000 0.424 11 R N -0.311 120.202 120.500 0.022 0.000 2.357 11 R HA 0.104 4.444 4.340 -0.001 0.000 0.202 11 R C 1.061 177.370 176.300 0.014 0.000 1.047 11 R CA 0.542 56.653 56.100 0.018 0.000 1.034 11 R CB 0.157 30.459 30.300 0.004 0.000 0.875 11 R HN 0.120 nan 8.270 nan 0.000 0.473 12 S N -0.289 115.417 115.700 0.010 0.000 2.603 12 S HA 0.219 4.689 4.470 -0.001 0.000 0.232 12 S C 0.164 174.785 174.600 0.035 0.000 1.016 12 S CA -0.470 57.737 58.200 0.012 0.000 0.976 12 S CB 0.534 63.728 63.200 -0.009 0.000 0.921 12 S HN 0.127 nan 8.310 nan 0.000 0.516 13 L N 2.656 123.917 121.223 0.064 0.000 2.601 13 L HA 0.053 4.392 4.340 -0.001 0.000 0.277 13 L C 0.867 177.772 176.870 0.057 0.000 1.219 13 L CA 0.613 55.505 54.840 0.087 0.000 0.915 13 L CB 0.116 42.247 42.059 0.119 0.000 1.160 13 L HN 0.301 nan 8.230 nan 0.000 0.494 14 K N -0.462 119.969 120.400 0.052 0.000 3.604 14 K HA -0.159 4.160 4.320 -0.001 0.000 0.271 14 K C 0.243 176.863 176.600 0.033 0.000 1.180 14 K CA 0.973 57.283 56.287 0.039 0.000 1.017 14 K CB -1.131 31.389 32.500 0.033 0.000 1.292 14 K HN 0.759 nan 8.250 nan 0.000 0.501 15 S N 1.125 116.845 115.700 0.033 0.000 2.654 15 S HA 0.584 5.053 4.470 -0.001 0.000 0.283 15 S C -2.390 172.228 174.600 0.031 0.000 1.180 15 S CA -1.338 56.879 58.200 0.028 0.000 1.021 15 S CB 1.768 64.982 63.200 0.023 0.000 1.018 15 S HN -0.032 nan 8.310 nan 0.000 0.532 16 P HA 0.365 nan 4.420 nan 0.000 0.274 16 P C -0.444 176.880 177.300 0.040 0.000 1.231 16 P CA -0.325 62.797 63.100 0.037 0.000 0.790 16 P CB 0.986 32.706 31.700 0.033 0.000 0.951 17 V N -0.194 119.751 119.914 0.051 0.000 3.206 17 V HA 0.636 4.755 4.120 -0.001 0.000 0.305 17 V C -0.927 175.216 176.094 0.081 0.000 1.257 17 V CA -1.121 61.215 62.300 0.061 0.000 1.057 17 V CB 2.033 33.887 31.823 0.052 0.000 1.075 17 V HN 0.330 nan 8.190 nan 0.000 0.443 18 I N 1.561 122.194 120.570 0.105 0.000 2.418 18 I HA 0.680 4.849 4.170 -0.001 0.000 0.287 18 I C -0.814 175.378 176.117 0.125 0.000 1.008 18 I CA -0.925 60.450 61.300 0.125 0.000 1.104 18 I CB 2.027 40.120 38.000 0.155 0.000 1.264 18 I HN 0.513 nan 8.210 nan 0.000 0.438 19 V N 6.025 125.982 119.914 0.072 0.000 2.715 19 V HA 0.563 4.682 4.120 -0.001 0.000 0.310 19 V C -0.185 175.816 176.094 -0.155 0.000 1.054 19 V CA -0.798 61.483 62.300 -0.032 0.000 0.928 19 V CB 2.175 33.991 31.823 -0.011 0.000 1.007 19 V HN 0.694 nan 8.190 nan 0.000 0.437 20 R N 2.949 123.179 120.500 -0.449 0.000 2.534 20 R HA 0.752 5.091 4.340 -0.001 0.000 0.301 20 R C -1.589 174.529 176.300 -0.302 0.000 0.961 20 R CA -0.627 55.178 56.100 -0.492 0.000 0.871 20 R CB 1.437 31.083 30.300 -1.090 0.000 1.170 20 R HN 0.741 nan 8.270 nan 0.000 0.446 21 L N 3.387 124.528 121.223 -0.138 0.000 2.331 21 L HA 0.492 4.831 4.340 -0.001 0.000 0.275 21 L C 0.143 176.976 176.870 -0.061 0.000 1.022 21 L CA -1.193 53.600 54.840 -0.078 0.000 0.812 21 L CB 1.550 43.601 42.059 -0.013 0.000 1.257 21 L HN 0.462 nan 8.230 nan 0.000 0.435 22 K N 1.624 121.998 120.400 -0.042 0.000 2.530 22 K HA 0.115 4.435 4.320 -0.001 0.000 0.280 22 K C 0.873 177.464 176.600 -0.014 0.000 1.004 22 K CA 0.990 57.264 56.287 -0.022 0.000 1.071 22 K CB 0.173 32.666 32.500 -0.011 0.000 0.876 22 K HN 0.975 nan 8.250 nan 0.000 0.487 23 G N 1.421 110.215 108.800 -0.009 0.000 2.784 23 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.204 23 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.204 23 G C 0.683 175.580 174.900 -0.004 0.000 1.300 23 G CA 0.332 45.430 45.100 -0.003 0.000 0.863 23 G HN 0.967 nan 8.290 nan 0.000 0.541 24 G N -0.398 108.396 108.800 -0.011 0.000 3.724 24 G HA2 0.108 4.067 3.960 -0.001 0.000 0.212 24 G HA3 0.108 4.067 3.960 -0.001 0.000 0.212 24 G C 0.330 175.218 174.900 -0.020 0.000 0.928 24 G CA 0.544 45.636 45.100 -0.013 0.000 0.879 24 G HN 0.660 nan 8.290 nan 0.000 0.424 25 R N 1.338 121.836 120.500 -0.004 0.000 2.585 25 R HA 0.434 4.773 4.340 -0.001 0.000 0.275 25 R C -0.428 175.880 176.300 0.014 0.000 1.018 25 R CA 0.662 56.764 56.100 0.003 0.000 1.072 25 R CB 0.491 30.834 30.300 0.071 0.000 0.953 25 R HN 0.332 nan 8.270 nan 0.000 0.419 26 E N 1.776 121.949 120.200 -0.044 0.000 2.238 26 E HA 0.355 4.704 4.350 -0.001 0.000 0.267 26 E C -1.275 175.279 176.600 -0.078 0.000 0.887 26 E CA -0.634 55.756 56.400 -0.017 0.000 0.769 26 E CB 1.519 31.192 29.700 -0.044 0.000 1.187 26 E HN 0.238 nan 8.360 nan 0.000 0.416 27 F N 0.993 120.911 119.950 -0.052 0.000 2.546 27 F HA 0.510 5.036 4.527 -0.001 0.000 0.320 27 F C -0.061 175.732 175.800 -0.012 0.000 1.076 27 F CA -0.661 57.322 58.000 -0.028 0.000 0.928 27 F CB 1.860 40.842 39.000 -0.029 0.000 1.189 27 F HN 0.132 nan 8.300 nan 0.000 0.465 28 R N 1.551 122.140 120.500 0.147 0.000 2.483 28 R HA 0.724 5.064 4.340 -0.001 0.000 0.303 28 R C -0.546 175.817 176.300 0.105 0.000 0.987 28 R CA -0.781 55.380 56.100 0.100 0.000 0.881 28 R CB 1.854 32.179 30.300 0.042 0.000 1.177 28 R HN 0.899 nan 8.270 nan 0.000 0.451 29 G N 0.474 109.333 108.800 0.099 0.000 2.430 29 G HA2 0.166 4.125 3.960 -0.001 0.000 0.300 29 G HA3 0.166 4.125 3.960 -0.001 0.000 0.300 29 G C -1.204 173.735 174.900 0.064 0.000 1.330 29 G CA -0.620 44.529 45.100 0.082 0.000 0.813 29 G HN 0.262 nan 8.290 nan 0.000 0.487 30 T N 1.264 115.850 114.554 0.053 0.000 2.779 30 T HA 0.357 4.706 4.350 -0.001 0.000 0.296 30 T C 0.253 174.981 174.700 0.047 0.000 0.938 30 T CA -0.103 62.025 62.100 0.045 0.000 1.119 30 T CB 1.133 70.025 68.868 0.038 0.000 0.891 30 T HN 0.555 nan 8.240 nan 0.000 0.526 31 L N 3.543 124.795 121.223 0.048 0.000 2.477 31 L HA 0.225 4.564 4.340 -0.001 0.000 0.272 31 L C 0.777 177.687 176.870 0.066 0.000 1.157 31 L CA 0.362 55.236 54.840 0.056 0.000 0.889 31 L CB 0.402 42.493 42.059 0.052 0.000 1.158 31 L HN 0.666 nan 8.230 nan 0.000 0.473 32 D N 2.506 122.946 120.400 0.067 0.000 2.414 32 D HA 0.279 4.918 4.640 -0.001 0.000 0.237 32 D C 0.576 176.922 176.300 0.077 0.000 0.975 32 D CA 1.044 55.079 54.000 0.058 0.000 0.917 32 D CB 0.496 41.317 40.800 0.036 0.000 1.061 32 D HN 0.659 nan 8.370 nan 0.000 0.480 33 G N -2.228 106.629 108.800 0.095 0.000 2.870 33 G HA2 0.575 4.534 3.960 -0.001 0.000 0.299 33 G HA3 0.575 4.534 3.960 -0.001 0.000 0.299 33 G C -1.685 173.345 174.900 0.217 0.000 1.324 33 G CA -0.285 44.866 45.100 0.085 0.000 0.808 33 G HN 0.302 nan 8.290 nan 0.000 0.535 34 Y N -1.767 118.534 120.300 0.002 0.000 2.932 34 Y HA 0.590 5.139 4.550 -0.002 0.000 0.384 34 Y C -2.150 173.756 175.900 0.011 0.000 1.193 34 Y CA -0.964 57.139 58.100 0.005 0.000 1.161 34 Y CB 0.836 39.300 38.460 0.006 0.000 1.500 34 Y HN 0.953 nan 8.280 nan 0.000 0.463 35 D N -0.365 120.130 120.400 0.158 0.000 2.706 35 D HA 0.394 5.033 4.640 -0.001 0.000 0.225 35 D C -0.042 176.335 176.300 0.128 0.000 1.241 35 D CA -0.658 53.371 54.000 0.049 0.000 0.784 35 D CB 1.298 42.106 40.800 0.014 0.000 1.521 35 D HN 0.577 nan 8.370 nan 0.000 0.461 36 I N 0.488 121.085 120.570 0.045 0.000 2.850 36 I HA -0.451 3.718 4.170 -0.001 0.000 0.221 36 I C 2.132 178.233 176.117 -0.026 0.000 0.864 36 I CA 2.062 63.347 61.300 -0.025 0.000 1.196 36 I CB -1.243 36.657 38.000 -0.166 0.000 0.926 36 I HN 0.627 nan 8.210 nan 0.000 0.373 37 H N -1.087 118.010 119.070 0.045 0.000 2.421 37 H HA -0.036 4.520 4.556 -0.000 0.000 0.298 37 H C 1.856 177.207 175.328 0.038 0.000 1.087 37 H CA 1.571 57.638 56.048 0.032 0.000 1.330 37 H CB -0.039 29.734 29.762 0.019 0.000 1.388 37 H HN 0.486 nan 8.280 nan 0.000 0.526 38 M N 0.098 119.807 119.600 0.182 0.000 3.101 38 M HA -0.171 4.308 4.480 -0.001 0.000 0.237 38 M C -1.100 175.261 176.300 0.102 0.000 0.509 38 M CA -0.047 55.330 55.300 0.128 0.000 0.903 38 M CB -0.737 31.909 32.600 0.077 0.000 3.206 38 M HN 0.078 nan 8.290 nan 0.000 0.342 39 N N 1.698 120.466 118.700 0.114 0.000 2.508 39 N HA 0.617 5.356 4.740 -0.001 0.000 0.264 39 N C -0.486 175.067 175.510 0.072 0.000 1.216 39 N CA 0.377 53.461 53.050 0.056 0.000 0.943 39 N CB 0.720 39.231 38.487 0.040 0.000 1.113 39 N HN 0.419 nan 8.380 nan 0.000 0.447 40 L N 0.097 121.334 121.223 0.024 0.000 2.309 40 L HA 0.667 5.006 4.340 -0.001 0.000 0.261 40 L C -0.480 176.391 176.870 0.002 0.000 1.021 40 L CA -1.164 53.700 54.840 0.040 0.000 0.823 40 L CB 1.817 43.879 42.059 0.006 0.000 1.366 40 L HN 0.043 nan 8.230 nan 0.000 0.423 41 V N 2.380 122.307 119.914 0.023 0.000 2.443 41 V HA 0.478 4.597 4.120 -0.001 0.000 0.293 41 V C -0.354 175.745 176.094 0.008 0.000 1.021 41 V CA -0.319 61.982 62.300 0.002 0.000 0.848 41 V CB 1.803 33.635 31.823 0.014 0.000 0.998 41 V HN 0.464 nan 8.190 nan 0.000 0.424 42 L N 5.410 126.626 121.223 -0.012 0.000 2.334 42 L HA 0.662 5.001 4.340 -0.001 0.000 0.276 42 L C -0.656 176.231 176.870 0.028 0.000 1.014 42 L CA -0.569 54.279 54.840 0.014 0.000 0.815 42 L CB 2.100 44.167 42.059 0.014 0.000 1.268 42 L HN 0.404 nan 8.230 nan 0.000 0.428 43 L N 1.271 122.518 121.223 0.040 0.000 2.334 43 L HA 0.386 4.726 4.340 -0.001 0.000 0.273 43 L C -0.643 176.256 176.870 0.050 0.000 1.013 43 L CA -0.738 54.126 54.840 0.039 0.000 0.816 43 L CB 1.681 43.759 42.059 0.031 0.000 1.278 43 L HN 0.616 nan 8.230 nan 0.000 0.431 44 D N 1.660 122.088 120.400 0.047 0.000 2.980 44 D HA -0.109 4.530 4.640 -0.001 0.000 0.218 44 D C -0.394 175.945 176.300 0.064 0.000 1.225 44 D CA 1.047 55.075 54.000 0.047 0.000 0.804 44 D CB -0.364 40.457 40.800 0.035 0.000 0.906 44 D HN 0.639 nan 8.370 nan 0.000 0.396 45 A N 1.613 124.489 122.820 0.093 0.000 2.346 45 A HA 0.816 5.135 4.320 -0.001 0.000 0.313 45 A C -0.116 177.523 177.584 0.091 0.000 1.140 45 A CA -0.727 51.392 52.037 0.135 0.000 0.826 45 A CB 1.567 20.726 19.000 0.266 0.000 1.332 45 A HN 0.216 nan 8.150 nan 0.000 0.457 46 E N 0.084 120.301 120.200 0.029 0.000 2.314 46 E HA 0.378 4.727 4.350 -0.001 0.000 0.272 46 E C -1.327 175.057 176.600 -0.361 0.000 0.884 46 E CA -0.603 55.734 56.400 -0.105 0.000 0.753 46 E CB 2.388 32.044 29.700 -0.072 0.000 1.213 46 E HN 0.694 nan 8.360 nan 0.000 0.432 47 E N 2.659 122.564 120.200 -0.492 0.000 2.313 47 E HA 0.375 4.724 4.350 -0.001 0.000 0.276 47 E C -0.839 175.536 176.600 -0.374 0.000 1.031 47 E CA -0.138 55.822 56.400 -0.734 0.000 0.857 47 E CB 0.747 30.113 29.700 -0.557 0.000 1.040 47 E HN 0.351 nan 8.360 nan 0.000 0.408 48 I N 2.572 122.950 120.570 -0.320 0.000 2.969 48 I HA 0.340 4.510 4.170 -0.001 0.000 0.307 48 I C -0.663 175.389 176.117 -0.108 0.000 1.149 48 I CA -0.866 60.336 61.300 -0.163 0.000 1.008 48 I CB 2.252 40.183 38.000 -0.115 0.000 1.232 48 I HN 0.511 nan 8.210 nan 0.000 0.435 49 Q N 2.382 122.140 119.800 -0.070 0.000 2.353 49 Q HA 0.334 4.673 4.340 -0.001 0.000 0.275 49 Q C -0.828 175.155 176.000 -0.028 0.000 1.029 49 Q CA -0.928 54.849 55.803 -0.044 0.000 0.848 49 Q CB 2.099 30.811 28.738 -0.042 0.000 1.390 49 Q HN 0.631 nan 8.270 nan 0.000 0.401 50 N N 0.466 119.157 118.700 -0.015 0.000 2.693 50 N HA -0.284 4.455 4.740 -0.001 0.000 0.249 50 N C 0.583 176.090 175.510 -0.006 0.000 1.119 50 N CA 1.901 54.947 53.050 -0.007 0.000 0.717 50 N CB -0.917 37.564 38.487 -0.009 0.000 1.071 50 N HN 1.071 nan 8.380 nan 0.000 0.555 51 G N -2.201 106.596 108.800 -0.005 0.000 2.284 51 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.230 51 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.230 51 G C -0.043 174.852 174.900 -0.009 0.000 1.021 51 G CA 0.492 45.591 45.100 -0.002 0.000 0.619 51 G HN 0.520 nan 8.290 nan 0.000 0.510 52 E N -0.904 119.285 120.200 -0.019 0.000 2.456 52 E HA 0.545 4.894 4.350 -0.001 0.000 0.276 52 E C 0.286 176.863 176.600 -0.039 0.000 0.981 52 E CA -0.758 55.627 56.400 -0.024 0.000 0.814 52 E CB 2.676 32.367 29.700 -0.016 0.000 1.382 52 E HN 0.332 nan 8.360 nan 0.000 0.459 53 V N 1.076 120.966 119.914 -0.039 0.000 3.020 53 V HA -0.194 3.926 4.120 -0.001 0.000 0.266 53 V C 0.632 176.693 176.094 -0.055 0.000 1.583 53 V CA 1.139 63.410 62.300 -0.049 0.000 1.531 53 V CB -0.042 31.761 31.823 -0.033 0.000 0.913 53 V HN 0.634 nan 8.190 nan 0.000 0.530 54 V N 3.372 123.243 119.914 -0.072 0.000 3.289 54 V HA 0.328 4.447 4.120 -0.001 0.000 0.262 54 V C 0.221 176.273 176.094 -0.069 0.000 1.707 54 V CA 0.720 62.978 62.300 -0.070 0.000 1.024 54 V CB 0.590 32.360 31.823 -0.089 0.000 0.871 54 V HN 0.966 nan 8.190 nan 0.000 0.397 55 R N -0.068 120.386 120.500 -0.077 0.000 2.979 55 R HA 0.478 4.818 4.340 -0.001 0.000 0.286 55 R C -2.026 174.242 176.300 -0.053 0.000 0.972 55 R CA -0.532 55.533 56.100 -0.059 0.000 0.828 55 R CB 1.192 31.454 30.300 -0.063 0.000 1.368 55 R HN 0.108 nan 8.270 nan 0.000 0.511 56 K N 0.506 120.892 120.400 -0.023 0.000 2.536 56 K HA 0.623 4.942 4.320 -0.001 0.000 0.269 56 K C -1.711 174.906 176.600 0.029 0.000 0.965 56 K CA -0.928 55.359 56.287 0.001 0.000 0.860 56 K CB 2.836 35.338 32.500 0.003 0.000 1.423 56 K HN 0.354 nan 8.250 nan 0.000 0.438 57 V N -1.963 117.984 119.914 0.054 0.000 2.737 57 V HA 0.370 4.489 4.120 -0.001 0.000 0.298 57 V C 0.713 176.844 176.094 0.061 0.000 1.163 57 V CA -0.676 61.663 62.300 0.066 0.000 0.925 57 V CB 1.190 33.076 31.823 0.106 0.000 1.037 57 V HN 0.925 nan 8.190 nan 0.000 0.433 58 G N 3.220 112.045 108.800 0.042 0.000 2.517 58 G HA2 0.157 4.116 3.960 -0.001 0.000 0.222 58 G HA3 0.157 4.116 3.960 -0.001 0.000 0.222 58 G C 0.584 175.506 174.900 0.037 0.000 1.109 58 G CA 1.374 46.495 45.100 0.035 0.000 0.746 58 G HN 2.056 nan 8.290 nan 0.000 0.576 59 S N -2.681 113.044 115.700 0.042 0.000 2.680 59 S HA 0.477 4.947 4.470 -0.001 0.000 0.284 59 S C -1.205 173.408 174.600 0.022 0.000 1.055 59 S CA -0.401 57.819 58.200 0.033 0.000 0.849 59 S CB 1.546 64.757 63.200 0.018 0.000 1.068 59 S HN 1.329 nan 8.310 nan 0.000 0.453 60 V N -1.565 118.344 119.914 -0.009 0.000 3.012 60 V HA 0.929 5.048 4.120 -0.001 0.000 0.307 60 V C -1.106 174.932 176.094 -0.093 0.000 1.166 60 V CA -0.893 61.371 62.300 -0.059 0.000 0.974 60 V CB 1.548 33.293 31.823 -0.130 0.000 1.040 60 V HN 1.083 nan 8.190 nan 0.000 0.428 61 V N 4.766 124.624 119.914 -0.092 0.000 2.326 61 V HA 0.512 4.632 4.120 -0.001 0.000 0.281 61 V C 0.005 176.029 176.094 -0.116 0.000 1.015 61 V CA -0.250 62.001 62.300 -0.082 0.000 0.823 61 V CB 1.018 32.811 31.823 -0.049 0.000 1.009 61 V HN 0.776 nan 8.190 nan 0.000 0.436 62 I N 4.574 125.058 120.570 -0.143 0.000 2.440 62 I HA 0.452 4.621 4.170 -0.001 0.000 0.294 62 I C 0.667 176.728 176.117 -0.093 0.000 0.995 62 I CA -0.610 60.593 61.300 -0.163 0.000 1.306 62 I CB 0.932 38.796 38.000 -0.228 0.000 1.407 62 I HN 0.368 nan 8.210 nan 0.000 0.501 63 R N 3.780 124.230 120.500 -0.084 0.000 2.248 63 R HA 0.135 4.474 4.340 -0.001 0.000 0.328 63 R C 1.189 177.463 176.300 -0.043 0.000 1.067 63 R CA -0.014 56.049 56.100 -0.061 0.000 0.924 63 R CB 1.218 31.480 30.300 -0.063 0.000 1.013 63 R HN 0.970 nan 8.270 nan 0.000 0.454 64 G N 2.648 111.439 108.800 -0.015 0.000 2.550 64 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.222 64 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.222 64 G C 1.051 175.953 174.900 0.003 0.000 1.113 64 G CA 0.732 45.840 45.100 0.013 0.000 0.748 64 G HN 0.554 nan 8.290 nan 0.000 0.585 65 D N -0.425 119.967 120.400 -0.013 0.000 2.263 65 D HA -0.038 4.601 4.640 -0.001 0.000 0.208 65 D C 2.402 178.692 176.300 -0.016 0.000 0.971 65 D CA 1.078 55.071 54.000 -0.012 0.000 0.867 65 D CB -0.109 40.675 40.800 -0.027 0.000 0.929 65 D HN 0.261 nan 8.370 nan 0.000 0.492 66 T N -0.710 113.827 114.554 -0.028 0.000 3.057 66 T HA 0.104 4.453 4.350 -0.001 0.000 0.254 66 T C 0.655 175.330 174.700 -0.041 0.000 1.094 66 T CA -0.118 61.962 62.100 -0.034 0.000 1.088 66 T CB 0.611 69.452 68.868 -0.046 0.000 0.934 66 T HN -0.144 nan 8.240 nan 0.000 0.497 67 V N 1.847 121.737 119.914 -0.039 0.000 2.686 67 V HA 0.158 4.277 4.120 -0.001 0.000 0.295 67 V C 1.190 177.263 176.094 -0.034 0.000 1.055 67 V CA 0.055 62.325 62.300 -0.050 0.000 1.050 67 V CB 1.607 33.409 31.823 -0.034 0.000 0.984 67 V HN 0.077 nan 8.190 nan 0.000 0.482 68 V N 3.714 123.585 119.914 -0.072 0.000 2.743 68 V HA 0.327 4.446 4.120 -0.001 0.000 0.237 68 V C 0.069 176.220 176.094 0.095 0.000 1.113 68 V CA 0.840 63.131 62.300 -0.014 0.000 1.141 68 V CB 0.505 32.289 31.823 -0.065 0.000 0.873 68 V HN 0.845 nan 8.190 nan 0.000 0.486 69 F N -1.535 118.420 119.950 0.008 0.000 2.693 69 F HA 0.830 5.357 4.527 -0.001 0.000 0.309 69 F C -1.518 174.283 175.800 0.001 0.000 1.129 69 F CA -1.612 56.389 58.000 0.001 0.000 0.948 69 F CB 1.130 40.131 39.000 0.002 0.000 1.315 69 F HN -0.249 nan 8.300 nan 0.000 0.447 70 V N 2.051 122.198 119.914 0.388 0.000 2.656 70 V HA 0.834 4.953 4.120 -0.001 0.000 0.307 70 V C -0.783 175.457 176.094 0.244 0.000 1.051 70 V CA -0.286 62.169 62.300 0.258 0.000 0.893 70 V CB 1.598 33.470 31.823 0.082 0.000 0.999 70 V HN 1.155 nan 8.190 nan 0.000 0.426 71 S N 3.901 119.729 115.700 0.215 0.000 2.572 71 S HA 0.693 5.162 4.470 -0.001 0.000 0.274 71 S C -3.269 171.375 174.600 0.073 0.000 1.150 71 S CA -1.567 56.693 58.200 0.099 0.000 0.944 71 S CB 2.365 65.593 63.200 0.047 0.000 1.071 71 S HN 0.452 nan 8.310 nan 0.000 0.479 72 P HA 0.419 nan 4.420 nan 0.000 0.264 72 P C -1.007 176.311 177.300 0.029 0.000 1.193 72 P CA 0.075 63.191 63.100 0.027 0.000 0.763 72 P CB 0.650 32.356 31.700 0.010 0.000 0.810 73 A N 5.287 128.128 122.820 0.035 0.000 2.547 73 A HA 0.487 4.806 4.320 -0.001 0.000 0.279 73 A C -2.233 175.368 177.584 0.029 0.000 1.088 73 A CA -0.884 51.172 52.037 0.033 0.000 0.796 73 A CB 1.100 20.128 19.000 0.046 0.000 1.308 73 A HN 0.269 nan 8.150 nan 0.000 0.415 74 P HA 0.119 nan 4.420 nan 0.000 0.220 74 P C 0.963 178.274 177.300 0.018 0.000 1.152 74 P CA 1.514 64.625 63.100 0.018 0.000 0.812 74 P CB 0.503 32.211 31.700 0.013 0.000 0.792 75 G N 0.000 108.810 108.800 0.017 0.000 5.446 75 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 75 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 75 G CA 0.000 45.109 45.100 0.016 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925