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 2x3d_1_E DATA FIRST_RESID 0 DATA SEQUENCE GMAIRRLVLD VLKPIRGTSI VDLAERISKL DGVEGVNISV TDMDVETMGL DATA SEQUENCE MIIIEGTSLN FDDIRKMLEE EGCAIHSIDE VVSGNRIIEG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.902 174.900 0.004 0.000 0.946 0 G CA 0.000 45.102 45.100 0.003 0.000 0.502 1 M N 1.449 121.051 119.600 0.004 0.000 1.869 1 M HA 0.599 5.080 4.480 0.000 0.000 0.287 1 M C 1.399 177.702 176.300 0.005 0.000 1.017 1 M CA 1.954 57.257 55.300 0.004 0.000 1.077 1 M CB 0.456 33.057 32.600 0.002 0.000 1.989 1 M HN 2.394 nan 8.290 nan 0.000 0.694 2 A N 0.706 123.528 122.820 0.003 0.000 5.585 2 A HA -0.240 4.080 4.320 0.000 0.000 0.295 2 A C -0.013 177.572 177.584 0.001 0.000 1.985 2 A CA 0.978 53.017 52.037 0.003 0.000 0.716 2 A CB -1.866 17.141 19.000 0.010 0.000 1.237 2 A HN 0.393 nan 8.150 nan 0.000 0.371 3 I N 1.634 122.207 120.570 0.006 0.000 2.533 3 I HA 0.222 4.392 4.170 0.000 0.000 0.284 3 I C 1.565 177.686 176.117 0.007 0.000 1.109 3 I CA 0.561 61.862 61.300 0.002 0.000 1.412 3 I CB 0.609 38.615 38.000 0.010 0.000 1.396 3 I HN 0.603 nan 8.210 nan 0.000 0.543 4 R N 4.537 125.037 120.500 0.001 0.000 2.225 4 R HA 0.255 4.595 4.340 0.000 0.000 0.194 4 R C 0.656 176.960 176.300 0.006 0.000 0.949 4 R CA 0.229 56.331 56.100 0.004 0.000 1.088 4 R CB 0.483 30.783 30.300 -0.000 0.000 1.106 4 R HN 0.531 nan 8.270 nan 0.000 0.566 5 R N 0.482 120.982 120.500 -0.001 0.000 2.564 5 R HA 0.468 4.808 4.340 0.000 0.000 0.284 5 R C -1.531 174.766 176.300 -0.005 0.000 1.031 5 R CA -0.452 55.649 56.100 0.002 0.000 0.904 5 R CB 1.339 31.638 30.300 -0.002 0.000 1.199 5 R HN -0.063 nan 8.270 nan 0.000 0.443 6 L N 4.154 125.384 121.223 0.011 0.000 2.356 6 L HA 0.535 4.875 4.340 0.000 0.000 0.277 6 L C -0.825 176.058 176.870 0.022 0.000 0.996 6 L CA -1.075 53.771 54.840 0.011 0.000 0.822 6 L CB 2.317 44.412 42.059 0.059 0.000 1.256 6 L HN 0.301 nan 8.230 nan 0.000 0.413 7 V N 5.109 125.028 119.914 0.009 0.000 2.334 7 V HA 0.445 4.565 4.120 0.000 0.000 0.281 7 V C -0.096 176.016 176.094 0.030 0.000 1.016 7 V CA -0.353 61.958 62.300 0.019 0.000 0.832 7 V CB 1.511 33.339 31.823 0.009 0.000 0.999 7 V HN 0.503 nan 8.190 nan 0.000 0.439 8 L N 3.619 124.873 121.223 0.052 0.000 2.329 8 L HA 0.608 4.949 4.340 0.000 0.000 0.279 8 L C -0.489 176.422 176.870 0.068 0.000 1.014 8 L CA -0.599 54.283 54.840 0.071 0.000 0.814 8 L CB 2.063 44.185 42.059 0.104 0.000 1.257 8 L HN 0.469 nan 8.230 nan 0.000 0.424 9 D N 2.731 123.179 120.400 0.080 0.000 2.359 9 D HA 0.422 5.062 4.640 0.000 0.000 0.230 9 D C -0.979 175.394 176.300 0.122 0.000 1.118 9 D CA -0.078 53.985 54.000 0.104 0.000 0.844 9 D CB 1.451 42.343 40.800 0.152 0.000 1.059 9 D HN 0.074 nan 8.370 nan 0.000 0.493 10 V N 4.673 124.638 119.914 0.085 0.000 2.680 10 V HA 0.418 4.538 4.120 0.000 0.000 0.309 10 V C 0.098 176.218 176.094 0.043 0.000 1.052 10 V CA -0.869 61.473 62.300 0.070 0.000 0.908 10 V CB 2.015 33.869 31.823 0.052 0.000 1.001 10 V HN 0.452 nan 8.190 nan 0.000 0.431 11 L N 4.298 125.543 121.223 0.036 0.000 2.295 11 L HA 0.638 4.978 4.340 0.000 0.000 0.285 11 L C -0.165 176.710 176.870 0.008 0.000 1.035 11 L CA -0.255 54.590 54.840 0.009 0.000 0.806 11 L CB 1.489 43.549 42.059 0.001 0.000 1.214 11 L HN 0.577 nan 8.230 nan 0.000 0.426 12 K N 4.332 124.733 120.400 0.001 0.000 2.464 12 K HA 0.540 4.860 4.320 0.000 0.000 0.253 12 K C -2.688 173.910 176.600 -0.003 0.000 0.933 12 K CA -1.920 54.367 56.287 0.001 0.000 0.801 12 K CB 2.594 35.096 32.500 0.002 0.000 1.271 12 K HN 0.109 nan 8.250 nan 0.000 0.430 13 P HA 0.020 nan 4.420 nan 0.000 0.265 13 P C 0.586 177.883 177.300 -0.004 0.000 1.193 13 P CA 0.119 63.217 63.100 -0.004 0.000 0.765 13 P CB 0.443 32.141 31.700 -0.004 0.000 0.823 14 I N 2.344 122.911 120.570 -0.005 0.000 2.502 14 I HA -0.227 3.943 4.170 0.000 0.000 0.258 14 I C 0.900 177.015 176.117 -0.003 0.000 1.172 14 I CA 1.393 62.690 61.300 -0.004 0.000 1.430 14 I CB 0.021 38.018 38.000 -0.005 0.000 1.086 14 I HN 0.430 nan 8.210 nan 0.000 0.440 15 R N -1.140 119.358 120.500 -0.003 0.000 2.774 15 R HA 0.758 5.099 4.340 0.000 0.000 0.272 15 R C -0.205 176.094 176.300 -0.003 0.000 1.000 15 R CA -0.331 55.767 56.100 -0.003 0.000 0.906 15 R CB 1.301 31.599 30.300 -0.002 0.000 1.227 15 R HN -0.002 nan 8.270 nan 0.000 0.468 16 G N 0.207 109.005 108.800 -0.002 0.000 2.249 16 G HA2 -0.029 3.931 3.960 0.000 0.000 0.089 16 G HA3 -0.029 3.931 3.960 0.000 0.000 0.089 16 G C -1.123 173.776 174.900 -0.002 0.000 1.206 16 G CA -0.422 44.676 45.100 -0.003 0.000 1.190 16 G HN 0.655 nan 8.290 nan 0.000 0.454 17 T N 2.296 116.849 114.554 -0.003 0.000 2.784 17 T HA 0.473 4.824 4.350 0.000 0.000 0.291 17 T C 1.057 175.756 174.700 -0.001 0.000 0.942 17 T CA 0.799 62.897 62.100 -0.002 0.000 1.161 17 T CB 0.654 69.520 68.868 -0.003 0.000 0.885 17 T HN 1.400 nan 8.240 nan 0.000 0.534 18 S N 3.486 119.185 115.700 -0.001 0.000 2.573 18 S HA 0.102 4.572 4.470 0.000 0.000 0.277 18 S C 1.694 176.294 174.600 0.001 0.000 1.346 18 S CA -0.773 57.427 58.200 -0.000 0.000 1.034 18 S CB -0.010 63.190 63.200 0.000 0.000 0.879 18 S HN 0.726 nan 8.310 nan 0.000 0.528 19 I N 0.525 121.096 120.570 0.002 0.000 2.614 19 I HA -0.034 4.137 4.170 0.000 0.000 0.258 19 I C 1.624 177.743 176.117 0.003 0.000 1.189 19 I CA 0.767 62.069 61.300 0.003 0.000 1.462 19 I CB -0.547 37.456 38.000 0.005 0.000 1.092 19 I HN 0.462 nan 8.210 nan 0.000 0.442 20 V N 2.136 122.052 119.914 0.003 0.000 2.270 20 V HA -0.241 3.879 4.120 0.000 0.000 0.245 20 V C 2.307 178.403 176.094 0.002 0.000 1.043 20 V CA 2.356 64.657 62.300 0.003 0.000 1.014 20 V CB -0.825 30.999 31.823 0.002 0.000 0.645 20 V HN 0.452 nan 8.190 nan 0.000 0.447 21 D N -0.154 120.247 120.400 0.001 0.000 2.144 21 D HA -0.150 4.490 4.640 0.000 0.000 0.199 21 D C 1.989 178.289 176.300 0.000 0.000 0.984 21 D CA 1.117 55.117 54.000 0.000 0.000 0.834 21 D CB -0.162 40.637 40.800 -0.001 0.000 0.955 21 D HN 0.317 nan 8.370 nan 0.000 0.465 22 L N 1.122 122.346 121.223 0.001 0.000 2.056 22 L HA -0.065 4.275 4.340 0.000 0.000 0.207 22 L C 2.200 179.071 176.870 0.003 0.000 1.078 22 L CA 1.673 56.514 54.840 0.001 0.000 0.749 22 L CB -0.783 41.277 42.059 0.002 0.000 0.901 22 L HN -0.051 nan 8.230 nan 0.000 0.433 23 A N -0.866 121.956 122.820 0.005 0.000 1.902 23 A HA -0.265 4.056 4.320 0.000 0.000 0.217 23 A C 2.320 179.907 177.584 0.005 0.000 1.181 23 A CA 1.770 53.811 52.037 0.006 0.000 0.623 23 A CB -0.698 18.306 19.000 0.007 0.000 0.818 23 A HN 0.626 nan 8.150 nan 0.000 0.443 24 E N -0.310 119.892 120.200 0.003 0.000 2.047 24 E HA -0.207 4.143 4.350 0.000 0.000 0.191 24 E C 2.256 178.857 176.600 0.002 0.000 0.987 24 E CA 1.079 57.480 56.400 0.003 0.000 0.799 24 E CB -0.133 29.568 29.700 0.002 0.000 0.752 24 E HN 0.577 nan 8.360 nan 0.000 0.449 25 R N 0.149 120.650 120.500 0.000 0.000 2.083 25 R HA -0.142 4.198 4.340 0.000 0.000 0.237 25 R C 2.523 178.823 176.300 -0.001 0.000 1.137 25 R CA 1.822 57.922 56.100 -0.001 0.000 0.951 25 R CB -0.383 29.915 30.300 -0.004 0.000 0.851 25 R HN 0.320 nan 8.270 nan 0.000 0.434 26 I N 0.604 121.174 120.570 0.001 0.000 2.286 26 I HA -0.267 3.903 4.170 0.000 0.000 0.248 26 I C 2.444 178.566 176.117 0.007 0.000 1.115 26 I CA 1.480 62.782 61.300 0.004 0.000 1.392 26 I CB -0.362 37.643 38.000 0.008 0.000 1.065 26 I HN 0.246 nan 8.210 nan 0.000 0.418 27 S N 0.547 116.251 115.700 0.007 0.000 2.474 27 S HA -0.124 4.346 4.470 0.000 0.000 0.235 27 S C 1.750 176.354 174.600 0.006 0.000 0.997 27 S CA 0.725 58.929 58.200 0.008 0.000 0.949 27 S CB -0.341 62.863 63.200 0.007 0.000 0.766 27 S HN 0.439 nan 8.310 nan 0.000 0.517 28 K N 0.474 120.877 120.400 0.004 0.000 2.426 28 K HA 0.302 4.622 4.320 0.000 0.000 0.193 28 K C 0.143 176.745 176.600 0.003 0.000 1.028 28 K CA -0.126 56.163 56.287 0.003 0.000 1.047 28 K CB -0.124 32.377 32.500 0.001 0.000 0.821 28 K HN 0.416 nan 8.250 nan 0.000 0.513 29 L N 1.944 123.170 121.223 0.004 0.000 2.467 29 L HA 0.008 4.348 4.340 0.000 0.000 0.270 29 L C 0.238 177.113 176.870 0.007 0.000 1.205 29 L CA -0.275 54.568 54.840 0.005 0.000 0.828 29 L CB 0.245 42.307 42.059 0.006 0.000 1.101 29 L HN 0.065 nan 8.230 nan 0.000 0.479 30 D N 1.783 122.188 120.400 0.007 0.000 2.450 30 D HA 0.188 4.828 4.640 0.000 0.000 0.247 30 D C 1.014 177.322 176.300 0.013 0.000 1.162 30 D CA 1.366 55.371 54.000 0.009 0.000 0.879 30 D CB 1.188 41.992 40.800 0.008 0.000 1.163 30 D HN 0.798 nan 8.370 nan 0.000 0.472 31 G N 1.417 110.224 108.800 0.012 0.000 2.268 31 G HA2 -0.278 3.682 3.960 0.000 0.000 0.240 31 G HA3 -0.278 3.682 3.960 0.000 0.000 0.240 31 G C 0.430 175.339 174.900 0.015 0.000 1.010 31 G CA 0.071 45.179 45.100 0.014 0.000 0.618 31 G HN 0.537 nan 8.290 nan 0.000 0.516 32 V N 1.474 121.397 119.914 0.015 0.000 2.521 32 V HA 0.324 4.444 4.120 0.000 0.000 0.286 32 V C 1.227 177.329 176.094 0.013 0.000 1.034 32 V CA 1.110 63.420 62.300 0.016 0.000 1.045 32 V CB 1.342 33.175 31.823 0.017 0.000 0.974 32 V HN 0.512 nan 8.190 nan 0.000 0.480 33 E N 3.006 123.213 120.200 0.012 0.000 2.447 33 E HA 0.343 4.693 4.350 0.000 0.000 0.204 33 E C 0.770 177.375 176.600 0.010 0.000 0.977 33 E CA 0.422 56.828 56.400 0.010 0.000 0.950 33 E CB 1.153 30.858 29.700 0.009 0.000 0.975 33 E HN 0.840 nan 8.360 nan 0.000 0.496 34 G N 0.501 109.308 108.800 0.012 0.000 2.655 34 G HA2 0.427 4.387 3.960 0.000 0.000 0.296 34 G HA3 0.427 4.387 3.960 0.000 0.000 0.296 34 G C -1.503 173.406 174.900 0.014 0.000 1.485 34 G CA -0.544 44.562 45.100 0.011 0.000 0.869 34 G HN -0.043 nan 8.290 nan 0.000 0.540 35 V N 1.806 121.728 119.914 0.013 0.000 2.588 35 V HA 0.620 4.740 4.120 0.000 0.000 0.304 35 V C -0.761 175.342 176.094 0.013 0.000 1.042 35 V CA -1.190 61.119 62.300 0.015 0.000 0.877 35 V CB 2.051 33.883 31.823 0.015 0.000 0.996 35 V HN 0.752 nan 8.190 nan 0.000 0.425 36 N N 4.531 123.240 118.700 0.015 0.000 2.483 36 N HA 0.510 5.250 4.740 0.000 0.000 0.267 36 N C -1.383 174.136 175.510 0.015 0.000 0.998 36 N CA -0.332 52.726 53.050 0.013 0.000 0.918 36 N CB 1.516 40.010 38.487 0.012 0.000 1.215 36 N HN 0.681 nan 8.380 nan 0.000 0.500 37 I N 2.371 122.949 120.570 0.013 0.000 2.339 37 I HA 0.261 4.431 4.170 0.000 0.000 0.290 37 I C 0.072 176.196 176.117 0.012 0.000 0.994 37 I CA -0.553 60.755 61.300 0.014 0.000 1.191 37 I CB 1.533 39.541 38.000 0.013 0.000 1.343 37 I HN 0.482 nan 8.210 nan 0.000 0.458 38 S N 5.037 120.745 115.700 0.013 0.000 2.548 38 S HA 0.626 5.096 4.470 0.000 0.000 0.286 38 S C -0.697 173.909 174.600 0.010 0.000 1.098 38 S CA -0.839 57.367 58.200 0.010 0.000 0.930 38 S CB 2.037 65.242 63.200 0.010 0.000 1.070 38 S HN 0.221 nan 8.310 nan 0.000 0.480 39 V N 3.185 123.103 119.914 0.007 0.000 2.488 39 V HA 0.268 4.388 4.120 0.000 0.000 0.277 39 V C 1.681 177.778 176.094 0.005 0.000 1.046 39 V CA 0.377 62.680 62.300 0.005 0.000 0.986 39 V CB 0.530 32.354 31.823 0.003 0.000 0.989 39 V HN 1.202 nan 8.190 nan 0.000 0.475 40 T N 0.368 114.925 114.554 0.005 0.000 2.983 40 T HA 0.134 4.484 4.350 0.000 0.000 0.250 40 T C 0.280 174.980 174.700 -0.000 0.000 1.037 40 T CA 0.665 62.768 62.100 0.005 0.000 1.142 40 T CB 0.194 69.067 68.868 0.009 0.000 0.876 40 T HN 0.753 nan 8.240 nan 0.000 0.455 41 D N 0.667 121.065 120.400 -0.004 0.000 2.692 41 D HA 0.461 5.101 4.640 0.000 0.000 0.290 41 D C -1.064 175.229 176.300 -0.011 0.000 1.281 41 D CA -0.937 53.058 54.000 -0.008 0.000 0.804 41 D CB 1.058 41.851 40.800 -0.012 0.000 1.331 41 D HN 0.545 nan 8.370 nan 0.000 0.432 42 M N -0.833 118.760 119.600 -0.012 0.000 2.322 42 M HA 0.499 4.979 4.480 0.000 0.000 0.285 42 M C -1.683 174.609 176.300 -0.013 0.000 1.119 42 M CA -0.815 54.477 55.300 -0.013 0.000 0.953 42 M CB 2.784 35.378 32.600 -0.009 0.000 1.701 42 M HN 0.083 nan 8.290 nan 0.000 0.479 43 D N 1.823 122.214 120.400 -0.016 0.000 2.348 43 D HA 0.184 4.824 4.640 0.000 0.000 0.272 43 D C 1.593 177.887 176.300 -0.011 0.000 1.237 43 D CA 0.158 54.149 54.000 -0.015 0.000 1.042 43 D CB 1.107 41.896 40.800 -0.018 0.000 1.117 43 D HN 0.645 nan 8.370 nan 0.000 0.548 44 V N -1.588 118.321 119.914 -0.010 0.000 2.427 44 V HA -0.137 3.983 4.120 0.000 0.000 0.248 44 V C 1.598 177.687 176.094 -0.007 0.000 1.051 44 V CA 2.055 64.350 62.300 -0.008 0.000 1.048 44 V CB -0.763 31.056 31.823 -0.007 0.000 0.666 44 V HN 0.690 nan 8.190 nan 0.000 0.456 45 E N 1.386 121.581 120.200 -0.009 0.000 2.514 45 E HA 0.180 4.530 4.350 0.000 0.000 0.215 45 E C 0.748 177.343 176.600 -0.009 0.000 0.946 45 E CA 0.526 56.921 56.400 -0.008 0.000 1.038 45 E CB 0.516 30.211 29.700 -0.007 0.000 1.069 45 E HN 0.681 nan 8.360 nan 0.000 0.503 46 T N -1.267 113.280 114.554 -0.012 0.000 2.906 46 T HA 0.614 4.964 4.350 0.000 0.000 0.295 46 T C -0.616 174.076 174.700 -0.015 0.000 1.061 46 T CA -0.850 61.242 62.100 -0.014 0.000 1.000 46 T CB 2.152 71.009 68.868 -0.020 0.000 1.103 46 T HN 0.101 nan 8.240 nan 0.000 0.486 47 M N 2.030 121.623 119.600 -0.012 0.000 2.311 47 M HA 0.596 5.076 4.480 0.000 0.000 0.325 47 M C 0.018 176.311 176.300 -0.012 0.000 1.061 47 M CA -0.500 54.794 55.300 -0.010 0.000 0.957 47 M CB 1.442 34.039 32.600 -0.005 0.000 1.646 47 M HN 1.035 nan 8.290 nan 0.000 0.434 48 G N 5.960 114.751 108.800 -0.014 0.000 2.329 48 G HA2 0.609 4.569 3.960 0.000 0.000 0.309 48 G HA3 0.609 4.569 3.960 0.000 0.000 0.309 48 G C -1.172 173.729 174.900 0.002 0.000 1.110 48 G CA -0.518 44.574 45.100 -0.013 0.000 0.923 48 G HN 0.682 nan 8.290 nan 0.000 0.430 49 L N 2.066 123.297 121.223 0.012 0.000 2.362 49 L HA 0.549 4.889 4.340 0.000 0.000 0.271 49 L C -0.253 176.635 176.870 0.029 0.000 1.002 49 L CA -1.060 53.791 54.840 0.018 0.000 0.818 49 L CB 2.494 44.564 42.059 0.018 0.000 1.298 49 L HN 0.426 nan 8.230 nan 0.000 0.420 50 M N 4.225 123.841 119.600 0.026 0.000 2.101 50 M HA 0.484 4.964 4.480 0.000 0.000 0.340 50 M C -1.021 175.296 176.300 0.029 0.000 1.057 50 M CA 0.070 55.389 55.300 0.031 0.000 0.984 50 M CB 0.668 33.283 32.600 0.026 0.000 1.560 50 M HN 0.337 nan 8.290 nan 0.000 0.435 51 I N 6.756 127.348 120.570 0.036 0.000 2.328 51 I HA 0.364 4.535 4.170 0.000 0.000 0.287 51 I C -0.748 175.391 176.117 0.036 0.000 1.012 51 I CA -0.418 60.903 61.300 0.035 0.000 1.195 51 I CB 0.776 38.800 38.000 0.040 0.000 1.350 51 I HN 0.628 nan 8.210 nan 0.000 0.464 52 I N 7.520 128.107 120.570 0.029 0.000 2.312 52 I HA 0.416 4.586 4.170 0.000 0.000 0.290 52 I C -0.200 175.933 176.117 0.027 0.000 1.008 52 I CA -0.426 60.890 61.300 0.026 0.000 1.226 52 I CB 1.138 39.149 38.000 0.019 0.000 1.371 52 I HN 0.389 nan 8.210 nan 0.000 0.468 53 I N 6.283 126.873 120.570 0.033 0.000 2.404 53 I HA 0.413 4.584 4.170 0.000 0.000 0.293 53 I C -0.151 175.983 176.117 0.027 0.000 0.992 53 I CA -0.532 60.788 61.300 0.033 0.000 1.149 53 I CB 1.585 39.614 38.000 0.048 0.000 1.315 53 I HN 0.557 nan 8.210 nan 0.000 0.446 54 E N 3.683 123.896 120.200 0.021 0.000 2.312 54 E HA 0.801 5.151 4.350 0.000 0.000 0.267 54 E C -0.209 176.401 176.600 0.017 0.000 0.894 54 E CA -0.725 55.685 56.400 0.017 0.000 0.773 54 E CB 3.008 32.715 29.700 0.012 0.000 1.241 54 E HN 0.859 nan 8.360 nan 0.000 0.432 55 G N 0.579 109.388 108.800 0.015 0.000 2.441 55 G HA2 0.234 4.194 3.960 0.000 0.000 0.225 55 G HA3 0.234 4.194 3.960 0.000 0.000 0.225 55 G C -1.283 173.625 174.900 0.013 0.000 1.200 55 G CA -0.517 44.592 45.100 0.014 0.000 0.947 55 G HN 0.373 nan 8.290 nan 0.000 0.484 56 T N 1.001 115.563 114.554 0.013 0.000 2.886 56 T HA 0.543 4.893 4.350 0.000 0.000 0.292 56 T C 0.462 175.171 174.700 0.015 0.000 1.012 56 T CA 0.629 62.736 62.100 0.012 0.000 0.982 56 T CB 1.328 70.201 68.868 0.009 0.000 1.018 56 T HN 2.219 nan 8.240 nan 0.000 0.451 57 S N 2.044 117.753 115.700 0.015 0.000 3.317 57 S HA -0.184 4.286 4.470 0.000 0.000 0.358 57 S C 0.219 174.836 174.600 0.029 0.000 0.945 57 S CA 0.082 58.294 58.200 0.020 0.000 1.279 57 S CB -2.044 61.166 63.200 0.016 0.000 0.905 57 S HN 0.675 nan 8.310 nan 0.000 0.507 58 L N 1.290 122.535 121.223 0.036 0.000 2.499 58 L HA 0.184 4.524 4.340 0.000 0.000 0.273 58 L C 1.143 178.057 176.870 0.073 0.000 1.195 58 L CA -0.043 54.829 54.840 0.052 0.000 0.882 58 L CB 0.155 42.251 42.059 0.062 0.000 1.133 58 L HN 0.488 nan 8.230 nan 0.000 0.483 59 N N 2.812 121.553 118.700 0.069 0.000 2.469 59 N HA -0.017 4.723 4.740 0.000 0.000 0.239 59 N C 0.515 176.092 175.510 0.112 0.000 1.053 59 N CA -0.114 52.983 53.050 0.079 0.000 0.937 59 N CB 0.531 39.041 38.487 0.039 0.000 1.163 59 N HN 0.499 nan 8.380 nan 0.000 0.509 60 F N 3.927 123.877 119.950 0.000 0.000 2.171 60 F HA -0.120 4.407 4.527 0.000 0.000 0.300 60 F C 1.459 177.259 175.800 0.000 0.000 1.090 60 F CA 1.347 59.347 58.000 0.000 0.000 1.293 60 F CB 0.204 39.204 39.000 -0.001 0.000 1.013 60 F HN 0.425 nan 8.300 nan 0.000 0.486 61 D N 0.466 120.820 120.400 -0.077 0.000 2.104 61 D HA -0.195 4.445 4.640 0.000 0.000 0.194 61 D C 1.889 178.087 176.300 -0.171 0.000 0.994 61 D CA 1.694 55.596 54.000 -0.163 0.000 0.830 61 D CB -0.532 40.245 40.800 -0.039 0.000 0.959 61 D HN 0.325 nan 8.370 nan 0.000 0.452 62 D N 0.286 120.629 120.400 -0.094 0.000 2.097 62 D HA -0.088 4.552 4.640 0.000 0.000 0.195 62 D C 2.360 178.596 176.300 -0.107 0.000 0.989 62 D CA 0.415 54.370 54.000 -0.076 0.000 0.827 62 D CB -0.291 40.489 40.800 -0.033 0.000 0.966 62 D HN 0.275 nan 8.370 nan 0.000 0.456 63 I N 0.724 121.219 120.570 -0.125 0.000 2.179 63 I HA -0.252 3.918 4.170 0.000 0.000 0.242 63 I C 2.652 178.649 176.117 -0.201 0.000 1.088 63 I CA 0.966 62.194 61.300 -0.119 0.000 1.357 63 I CB -0.216 37.756 38.000 -0.048 0.000 1.051 63 I HN -0.055 nan 8.210 nan 0.000 0.409 64 R N 1.630 121.885 120.500 -0.408 0.000 2.091 64 R HA -0.247 4.093 4.340 0.000 0.000 0.238 64 R C 2.313 178.489 176.300 -0.207 0.000 1.136 64 R CA 1.882 57.745 56.100 -0.394 0.000 0.959 64 R CB -0.270 29.639 30.300 -0.651 0.000 0.856 64 R HN 0.227 nan 8.270 nan 0.000 0.437 65 K N 0.361 120.655 120.400 -0.177 0.000 2.032 65 K HA -0.208 4.112 4.320 0.000 0.000 0.209 65 K C 2.232 178.786 176.600 -0.076 0.000 1.048 65 K CA 1.961 58.184 56.287 -0.105 0.000 0.927 65 K CB -0.162 32.286 32.500 -0.085 0.000 0.712 65 K HN 0.277 nan 8.250 nan 0.000 0.441 66 M N 0.751 120.306 119.600 -0.075 0.000 2.117 66 M HA -0.169 4.311 4.480 0.000 0.000 0.262 66 M C 1.784 178.059 176.300 -0.042 0.000 1.065 66 M CA 1.450 56.721 55.300 -0.049 0.000 1.114 66 M CB -0.009 32.566 32.600 -0.042 0.000 1.361 66 M HN 0.150 nan 8.290 nan 0.000 0.408 67 L N -0.041 121.151 121.223 -0.052 0.000 2.046 67 L HA -0.204 4.136 4.340 0.000 0.000 0.208 67 L C 2.314 179.167 176.870 -0.029 0.000 1.077 67 L CA 1.507 56.326 54.840 -0.035 0.000 0.747 67 L CB -0.798 41.240 42.059 -0.035 0.000 0.896 67 L HN 0.384 nan 8.230 nan 0.000 0.432 68 E N 0.128 120.304 120.200 -0.041 0.000 2.051 68 E HA -0.250 4.100 4.350 0.000 0.000 0.192 68 E C 2.082 178.668 176.600 -0.023 0.000 0.991 68 E CA 1.352 57.734 56.400 -0.030 0.000 0.799 68 E CB -0.081 29.596 29.700 -0.038 0.000 0.748 68 E HN 0.509 nan 8.360 nan 0.000 0.449 69 E N 0.507 120.691 120.200 -0.026 0.000 2.160 69 E HA -0.170 4.181 4.350 0.000 0.000 0.195 69 E C 1.391 177.982 176.600 -0.015 0.000 0.991 69 E CA 0.728 57.116 56.400 -0.020 0.000 0.810 69 E CB 0.099 29.786 29.700 -0.022 0.000 0.742 69 E HN 0.170 nan 8.360 nan 0.000 0.466 70 E N -0.547 119.644 120.200 -0.015 0.000 2.445 70 E HA 0.051 4.401 4.350 0.000 0.000 0.189 70 E C 0.922 177.518 176.600 -0.008 0.000 1.069 70 E CA 0.488 56.882 56.400 -0.010 0.000 0.871 70 E CB 0.757 30.451 29.700 -0.009 0.000 0.991 70 E HN 0.376 nan 8.360 nan 0.000 0.481 71 G N 0.861 109.656 108.800 -0.008 0.000 2.143 71 G HA2 -0.294 3.666 3.960 0.000 0.000 0.249 71 G HA3 -0.294 3.666 3.960 0.000 0.000 0.249 71 G C 0.434 175.332 174.900 -0.003 0.000 0.981 71 G CA 0.243 45.340 45.100 -0.005 0.000 0.665 71 G HN 0.337 nan 8.290 nan 0.000 0.528 72 C N 0.489 119.787 119.300 -0.003 0.000 2.351 72 C HA 0.920 5.380 4.460 0.000 0.000 0.359 72 C C 0.893 175.887 174.990 0.007 0.000 1.193 72 C CA 0.138 59.158 59.018 0.003 0.000 2.270 72 C CB 1.201 28.944 27.740 0.005 0.000 2.369 72 C HN 1.245 nan 8.230 nan 0.000 0.553 73 A N 1.750 124.582 122.820 0.020 0.000 2.355 73 A HA 0.780 5.100 4.320 0.000 0.000 0.317 73 A C -0.694 176.926 177.584 0.059 0.000 1.094 73 A CA -0.445 51.612 52.037 0.034 0.000 0.764 73 A CB 0.445 19.469 19.000 0.040 0.000 1.230 73 A HN 0.822 nan 8.150 nan 0.000 0.448 74 I N 3.457 124.068 120.570 0.067 0.000 2.322 74 I HA 0.082 4.252 4.170 0.000 0.000 0.292 74 I C 1.499 177.692 176.117 0.127 0.000 1.060 74 I CA -0.066 61.293 61.300 0.099 0.000 1.309 74 I CB 0.585 38.651 38.000 0.111 0.000 1.415 74 I HN 0.986 nan 8.210 nan 0.000 0.492 75 H N 4.722 123.813 119.070 0.035 0.000 2.403 75 H HA 0.035 4.591 4.556 0.000 0.000 0.298 75 H C 0.449 175.796 175.328 0.032 0.000 1.059 75 H CA 0.721 56.786 56.048 0.028 0.000 1.363 75 H CB 0.754 30.529 29.762 0.021 0.000 1.410 75 H HN 0.559 nan 8.280 nan 0.000 0.528 76 S N -0.184 115.493 115.700 -0.037 0.000 2.548 76 S HA 0.289 4.759 4.470 0.000 0.000 0.278 76 S C -1.194 173.402 174.600 -0.007 0.000 1.150 76 S CA -0.794 57.342 58.200 -0.107 0.000 0.907 76 S CB 0.870 63.957 63.200 -0.188 0.000 1.108 76 S HN 0.258 nan 8.310 nan 0.000 0.459 77 I N 4.632 125.189 120.570 -0.021 0.000 2.294 77 I HA 0.260 4.430 4.170 0.000 0.000 0.295 77 I C 0.379 176.470 176.117 -0.044 0.000 1.098 77 I CA -0.422 60.861 61.300 -0.028 0.000 1.277 77 I CB 0.758 38.702 38.000 -0.093 0.000 1.434 77 I HN 0.633 nan 8.210 nan 0.000 0.498 78 D N 4.150 124.536 120.400 -0.022 0.000 2.194 78 D HA -0.039 4.601 4.640 0.000 0.000 0.204 78 D C 0.679 176.961 176.300 -0.029 0.000 0.964 78 D CA 1.146 55.134 54.000 -0.021 0.000 0.846 78 D CB 0.433 41.233 40.800 -0.000 0.000 0.962 78 D HN 0.638 nan 8.370 nan 0.000 0.490 79 E N -0.257 119.922 120.200 -0.034 0.000 2.352 79 E HA 0.419 4.769 4.350 0.000 0.000 0.280 79 E C -1.960 174.607 176.600 -0.054 0.000 0.930 79 E CA -0.629 55.748 56.400 -0.038 0.000 0.765 79 E CB 2.523 32.210 29.700 -0.022 0.000 1.219 79 E HN -0.189 nan 8.360 nan 0.000 0.434 80 V N 4.122 123.997 119.914 -0.065 0.000 2.760 80 V HA 0.668 4.789 4.120 0.000 0.000 0.309 80 V C -1.692 174.371 176.094 -0.053 0.000 1.077 80 V CA -0.393 61.861 62.300 -0.075 0.000 0.910 80 V CB 1.951 33.698 31.823 -0.127 0.000 1.008 80 V HN 0.546 nan 8.190 nan 0.000 0.424 81 V N 5.267 125.157 119.914 -0.040 0.000 2.540 81 V HA 0.771 4.891 4.120 0.000 0.000 0.302 81 V C -0.103 175.975 176.094 -0.026 0.000 1.035 81 V CA -0.199 62.084 62.300 -0.028 0.000 0.873 81 V CB 1.838 33.651 31.823 -0.018 0.000 0.992 81 V HN 0.982 nan 8.190 nan 0.000 0.428 82 S N 2.417 118.103 115.700 -0.024 0.000 2.570 82 S HA 0.961 5.431 4.470 0.000 0.000 0.286 82 S C -0.117 174.475 174.600 -0.013 0.000 1.099 82 S CA 0.522 58.711 58.200 -0.019 0.000 0.913 82 S CB 1.745 64.930 63.200 -0.025 0.000 1.085 82 S HN 1.952 nan 8.310 nan 0.000 0.480 83 G N 3.477 112.272 108.800 -0.008 0.000 2.352 83 G HA2 -0.116 3.844 3.960 0.000 0.000 0.324 83 G HA3 -0.116 3.844 3.960 0.000 0.000 0.324 83 G C -0.098 174.799 174.900 -0.004 0.000 1.249 83 G CA -0.097 44.999 45.100 -0.006 0.000 1.053 83 G HN 0.588 nan 8.290 nan 0.000 0.492 84 N N 0.738 119.437 118.700 -0.003 0.000 2.300 84 N HA 0.057 4.797 4.740 0.000 0.000 0.179 84 N C 1.184 176.693 175.510 -0.002 0.000 1.016 84 N CA 1.764 54.813 53.050 -0.002 0.000 0.876 84 N CB -0.203 38.283 38.487 -0.002 0.000 0.979 84 N HN 0.849 nan 8.380 nan 0.000 0.432 85 R N -0.702 119.797 120.500 -0.003 0.000 2.808 85 R HA 0.444 4.784 4.340 0.000 0.000 0.272 85 R C -0.883 175.415 176.300 -0.004 0.000 0.995 85 R CA -0.794 55.305 56.100 -0.003 0.000 0.917 85 R CB 1.157 31.456 30.300 -0.002 0.000 1.217 85 R HN -0.271 nan 8.270 nan 0.000 0.471 86 I N 3.069 123.637 120.570 -0.003 0.000 2.494 86 I HA 0.077 4.247 4.170 0.000 0.000 0.289 86 I C 0.111 176.225 176.117 -0.005 0.000 1.106 86 I CA -0.311 60.986 61.300 -0.004 0.000 1.369 86 I CB 0.021 38.020 38.000 -0.003 0.000 1.410 86 I HN 0.543 nan 8.210 nan 0.000 0.523 87 I N 6.846 127.412 120.570 -0.007 0.000 2.331 87 I HA 0.227 4.397 4.170 0.000 0.000 0.292 87 I C 0.831 176.943 176.117 -0.008 0.000 0.998 87 I CA -0.520 60.775 61.300 -0.008 0.000 1.267 87 I CB 0.845 38.840 38.000 -0.009 0.000 1.386 87 I HN 0.441 nan 8.210 nan 0.000 0.476 88 E N 3.978 124.174 120.200 -0.007 0.000 2.280 88 E HA 0.506 4.856 4.350 0.000 0.000 0.261 88 E C 0.339 176.935 176.600 -0.008 0.000 1.088 88 E CA -0.447 55.949 56.400 -0.007 0.000 0.915 88 E CB 1.313 31.010 29.700 -0.004 0.000 1.141 88 E HN 0.718 nan 8.360 nan 0.000 0.433 89 G N 0.000 108.796 108.800 -0.007 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925