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 1i4k_1_C DATA FIRST_RESID 3 DATA SEQUENCE PRPLDVLNRS LKSPVIVRLK GGREFRGTLD GYDIHMNLVL LDAEEIQNGE DATA SEQUENCE VVRKVGSVVI RGDTVVFVSP A 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 0.000 177.295 177.300 -0.008 0.000 0.000 3 P CA 0.000 63.097 63.100 -0.005 0.000 0.000 3 P CB 0.000 31.696 31.700 -0.007 0.000 0.000 4 R N 0.196 120.694 120.500 -0.004 0.000 3.016 4 R HA 0.133 4.474 4.340 0.002 0.000 0.285 4 R C -1.523 174.767 176.300 -0.016 0.000 1.041 4 R CA -0.319 55.777 56.100 -0.006 0.000 1.196 4 R CB -0.921 29.380 30.300 0.000 0.000 1.160 4 R HN -0.126 nan 8.270 nan 0.000 0.530 5 P HA -0.194 nan 4.420 nan 0.000 0.215 5 P C 1.244 178.502 177.300 -0.071 0.000 1.163 5 P CA 1.587 64.666 63.100 -0.034 0.000 0.894 5 P CB -0.090 31.600 31.700 -0.017 0.000 0.791 6 L N -0.882 120.314 121.223 -0.046 0.000 2.191 6 L HA -0.161 4.180 4.340 0.002 0.000 0.212 6 L C 1.971 178.792 176.870 -0.081 0.000 1.103 6 L CA 1.328 56.129 54.840 -0.067 0.000 0.769 6 L CB -0.918 41.199 42.059 0.096 0.000 0.908 6 L HN 0.027 nan 8.230 nan 0.000 0.438 7 D N -0.124 120.260 120.400 -0.028 0.000 2.117 7 D HA -0.139 4.502 4.640 0.002 0.000 0.197 7 D C 2.322 178.591 176.300 -0.051 0.000 0.987 7 D CA 1.156 55.149 54.000 -0.011 0.000 0.829 7 D CB -0.053 40.747 40.800 -0.000 0.000 0.961 7 D HN 0.150 nan 8.370 nan 0.000 0.460 8 V N 1.477 121.346 119.914 -0.074 0.000 2.343 8 V HA -0.210 3.911 4.120 0.002 0.000 0.247 8 V C 2.684 178.698 176.094 -0.133 0.000 1.051 8 V CA 1.067 63.319 62.300 -0.079 0.000 1.036 8 V CB -0.493 31.292 31.823 -0.064 0.000 0.654 8 V HN 0.188 nan 8.190 nan 0.000 0.451 9 L N 0.296 121.363 121.223 -0.260 0.000 2.083 9 L HA -0.177 4.164 4.340 0.002 0.000 0.209 9 L C 2.547 179.198 176.870 -0.366 0.000 1.083 9 L CA 1.588 56.164 54.840 -0.440 0.000 0.752 9 L CB -0.732 40.781 42.059 -0.910 0.000 0.899 9 L HN 0.432 nan 8.230 nan 0.000 0.433 10 N N 0.878 119.445 118.700 -0.221 0.000 2.142 10 N HA -0.165 4.576 4.740 0.002 0.000 0.186 10 N C 1.915 177.454 175.510 0.048 0.000 1.023 10 N CA 1.171 54.276 53.050 0.091 0.000 0.852 10 N CB 0.070 38.662 38.487 0.174 0.000 0.998 10 N HN 0.292 nan 8.380 nan 0.000 0.424 11 R N -0.169 120.331 120.500 0.000 0.000 2.193 11 R HA 0.048 4.389 4.340 0.002 0.000 0.229 11 R C 1.514 177.816 176.300 0.004 0.000 1.110 11 R CA 0.885 56.988 56.100 0.005 0.000 0.988 11 R CB 0.001 30.297 30.300 -0.008 0.000 0.871 11 R HN 0.098 nan 8.270 nan 0.000 0.458 12 S N 0.376 116.070 115.700 -0.009 0.000 2.556 12 S HA 0.180 4.651 4.470 0.002 0.000 0.216 12 S C 0.435 175.049 174.600 0.024 0.000 0.970 12 S CA -0.264 57.935 58.200 -0.001 0.000 0.912 12 S CB 0.194 63.382 63.200 -0.021 0.000 0.790 12 S HN 0.130 nan 8.310 nan 0.000 0.504 13 L N 2.096 123.350 121.223 0.051 0.000 2.485 13 L HA 0.098 4.439 4.340 0.002 0.000 0.275 13 L C 0.920 177.817 176.870 0.045 0.000 1.207 13 L CA 0.272 55.156 54.840 0.072 0.000 0.855 13 L CB 0.182 42.302 42.059 0.102 0.000 1.114 13 L HN 0.244 nan 8.230 nan 0.000 0.485 14 K N -0.274 120.150 120.400 0.041 0.000 3.529 14 K HA -0.169 4.152 4.320 0.002 0.000 0.313 14 K C -0.098 176.517 176.600 0.026 0.000 1.316 14 K CA 0.757 57.061 56.287 0.029 0.000 0.988 14 K CB -1.353 31.162 32.500 0.026 0.000 1.252 14 K HN 0.634 nan 8.250 nan 0.000 0.438 15 S N 0.583 116.299 115.700 0.027 0.000 2.621 15 S HA 0.514 4.985 4.470 0.002 0.000 0.302 15 S C -2.521 172.095 174.600 0.026 0.000 1.093 15 S CA -1.237 56.977 58.200 0.023 0.000 1.017 15 S CB 2.139 65.351 63.200 0.019 0.000 1.077 15 S HN -0.021 nan 8.310 nan 0.000 0.517 16 P HA 0.366 nan 4.420 nan 0.000 0.279 16 P C -0.888 176.433 177.300 0.035 0.000 1.239 16 P CA -0.336 62.783 63.100 0.032 0.000 0.789 16 P CB 0.876 32.595 31.700 0.031 0.000 0.933 17 V N 0.922 120.863 119.914 0.043 0.000 3.130 17 V HA 0.613 4.734 4.120 0.002 0.000 0.310 17 V C -0.430 175.706 176.094 0.069 0.000 1.158 17 V CA -1.234 61.097 62.300 0.052 0.000 1.029 17 V CB 2.198 34.046 31.823 0.042 0.000 1.057 17 V HN 0.313 nan 8.190 nan 0.000 0.436 18 I N 1.630 122.253 120.570 0.088 0.000 2.354 18 I HA 0.579 4.751 4.170 0.002 0.000 0.292 18 I C -1.000 175.164 176.117 0.077 0.000 0.989 18 I CA -0.869 60.491 61.300 0.100 0.000 1.188 18 I CB 2.002 40.091 38.000 0.148 0.000 1.342 18 I HN 0.445 nan 8.210 nan 0.000 0.457 19 V N 6.322 126.254 119.914 0.030 0.000 2.349 19 V HA 0.377 4.498 4.120 0.002 0.000 0.284 19 V C -0.101 175.900 176.094 -0.155 0.000 1.014 19 V CA -0.742 61.530 62.300 -0.047 0.000 0.826 19 V CB 1.513 33.355 31.823 0.031 0.000 1.009 19 V HN 0.613 nan 8.190 nan 0.000 0.431 20 R N 4.933 125.135 120.500 -0.497 0.000 2.254 20 R HA 0.675 5.016 4.340 0.002 0.000 0.318 20 R C -0.974 175.124 176.300 -0.337 0.000 1.031 20 R CA -0.053 55.711 56.100 -0.559 0.000 0.905 20 R CB 0.533 30.076 30.300 -1.263 0.000 1.050 20 R HN 0.702 nan 8.270 nan 0.000 0.456 21 L N 3.390 124.519 121.223 -0.158 0.000 2.313 21 L HA 0.533 4.874 4.340 0.002 0.000 0.268 21 L C 0.140 176.975 176.870 -0.058 0.000 1.010 21 L CA -1.315 53.482 54.840 -0.072 0.000 0.814 21 L CB 1.601 43.668 42.059 0.014 0.000 1.304 21 L HN 0.506 nan 8.230 nan 0.000 0.441 22 K N 0.717 121.100 120.400 -0.028 0.000 2.412 22 K HA 0.349 4.670 4.320 0.002 0.000 0.281 22 K C 0.689 177.284 176.600 -0.009 0.000 1.027 22 K CA 0.716 56.995 56.287 -0.013 0.000 0.989 22 K CB 0.496 32.996 32.500 -0.001 0.000 0.935 22 K HN 0.910 nan 8.250 nan 0.000 0.475 23 G N 1.466 110.261 108.800 -0.009 0.000 2.154 23 G HA2 -0.134 3.827 3.960 0.002 0.000 0.186 23 G HA3 -0.134 3.827 3.960 0.002 0.000 0.186 23 G C 0.755 175.645 174.900 -0.017 0.000 1.000 23 G CA 0.040 45.135 45.100 -0.008 0.000 0.664 23 G HN 1.068 nan 8.290 nan 0.000 0.513 24 G N -0.500 108.286 108.800 -0.023 0.000 2.363 24 G HA2 -0.285 3.676 3.960 0.002 0.000 0.238 24 G HA3 -0.285 3.676 3.960 0.002 0.000 0.238 24 G C 0.652 175.520 174.900 -0.053 0.000 1.062 24 G CA 0.894 45.976 45.100 -0.031 0.000 0.629 24 G HN 1.065 nan 8.290 nan 0.000 0.514 25 R N 1.409 121.874 120.500 -0.057 0.000 2.697 25 R HA 0.420 4.761 4.340 0.002 0.000 0.265 25 R C 0.122 176.361 176.300 -0.102 0.000 1.009 25 R CA 0.796 56.841 56.100 -0.093 0.000 1.099 25 R CB 0.427 30.686 30.300 -0.070 0.000 0.965 25 R HN 0.562 nan 8.270 nan 0.000 0.428 26 E N 1.647 121.746 120.200 -0.167 0.000 2.314 26 E HA 0.369 4.720 4.350 0.002 0.000 0.272 26 E C -1.589 174.885 176.600 -0.210 0.000 0.884 26 E CA -0.580 55.744 56.400 -0.127 0.000 0.753 26 E CB 1.224 30.865 29.700 -0.099 0.000 1.213 26 E HN 0.301 nan 8.360 nan 0.000 0.432 27 F N 1.881 121.796 119.950 -0.058 0.000 2.532 27 F HA 0.563 5.091 4.527 0.002 0.000 0.321 27 F C -0.122 175.664 175.800 -0.024 0.000 1.089 27 F CA -0.696 57.283 58.000 -0.035 0.000 0.926 27 F CB 1.947 40.927 39.000 -0.033 0.000 1.168 27 F HN 0.232 nan 8.300 nan 0.000 0.459 28 R N 2.154 122.777 120.500 0.205 0.000 2.502 28 R HA 0.773 5.114 4.340 0.002 0.000 0.300 28 R C -0.554 175.822 176.300 0.126 0.000 0.984 28 R CA -0.981 55.192 56.100 0.122 0.000 0.882 28 R CB 1.988 32.328 30.300 0.066 0.000 1.180 28 R HN 0.880 nan 8.270 nan 0.000 0.444 29 G N 0.586 109.443 108.800 0.094 0.000 2.428 29 G HA2 0.170 4.131 3.960 0.002 0.000 0.304 29 G HA3 0.170 4.131 3.960 0.002 0.000 0.304 29 G C -1.223 173.705 174.900 0.048 0.000 1.303 29 G CA -0.592 44.551 45.100 0.072 0.000 0.825 29 G HN 0.276 nan 8.290 nan 0.000 0.484 30 T N 0.780 115.357 114.554 0.037 0.000 2.869 30 T HA 0.407 4.758 4.350 0.002 0.000 0.295 30 T C 0.003 174.719 174.700 0.027 0.000 0.987 30 T CA -0.032 62.086 62.100 0.030 0.000 1.109 30 T CB 1.250 70.134 68.868 0.026 0.000 0.932 30 T HN 0.607 nan 8.240 nan 0.000 0.518 31 L N 3.433 124.675 121.223 0.031 0.000 2.295 31 L HA 0.341 4.683 4.340 0.002 0.000 0.288 31 L C 0.653 177.553 176.870 0.051 0.000 1.079 31 L CA 0.162 55.025 54.840 0.038 0.000 0.830 31 L CB 0.519 42.602 42.059 0.039 0.000 1.200 31 L HN 0.584 nan 8.230 nan 0.000 0.438 32 D N 2.712 123.137 120.400 0.043 0.000 2.366 32 D HA 0.313 4.955 4.640 0.002 0.000 0.205 32 D C 0.381 176.712 176.300 0.052 0.000 1.022 32 D CA 0.894 54.918 54.000 0.039 0.000 0.868 32 D CB 0.628 41.437 40.800 0.016 0.000 0.953 32 D HN 0.659 nan 8.370 nan 0.000 0.514 33 G N -1.065 107.784 108.800 0.082 0.000 2.547 33 G HA2 0.486 4.447 3.960 0.002 0.000 0.291 33 G HA3 0.486 4.447 3.960 0.002 0.000 0.291 33 G C -1.875 173.127 174.900 0.170 0.000 1.471 33 G CA -0.614 44.532 45.100 0.077 0.000 0.798 33 G HN 0.123 nan 8.290 nan 0.000 0.504 34 Y N -0.733 119.563 120.300 -0.006 0.000 2.713 34 Y HA 0.781 5.331 4.550 0.001 0.000 0.335 34 Y C -1.416 174.487 175.900 0.005 0.000 1.222 34 Y CA -1.066 57.034 58.100 -0.000 0.000 1.061 34 Y CB 1.394 39.855 38.460 0.001 0.000 1.314 34 Y HN 0.862 nan 8.280 nan 0.000 0.453 35 D N 0.110 120.570 120.400 0.100 0.000 2.652 35 D HA 0.361 5.002 4.640 0.002 0.000 0.285 35 D C 0.331 176.707 176.300 0.127 0.000 1.173 35 D CA -0.803 53.200 54.000 0.006 0.000 0.981 35 D CB 0.923 41.728 40.800 0.008 0.000 1.440 35 D HN 0.613 nan 8.370 nan 0.000 0.485 36 I N -0.300 120.268 120.570 -0.002 0.000 2.335 36 I HA -0.273 3.898 4.170 0.002 0.000 0.251 36 I C 1.625 177.704 176.117 -0.062 0.000 1.129 36 I CA 1.041 62.309 61.300 -0.053 0.000 1.402 36 I CB -0.448 37.442 38.000 -0.183 0.000 1.069 36 I HN 0.386 nan 8.210 nan 0.000 0.424 37 H N 0.192 119.291 119.070 0.049 0.000 2.545 37 H HA -0.023 4.534 4.556 0.001 0.000 0.282 37 H C 1.517 176.871 175.328 0.044 0.000 1.020 37 H CA 0.721 56.790 56.048 0.036 0.000 1.243 37 H CB -0.028 29.747 29.762 0.021 0.000 1.377 37 H HN 0.325 nan 8.280 nan 0.000 0.581 38 M N 0.436 120.136 119.600 0.167 0.000 2.879 38 M HA -0.207 4.275 4.480 0.002 0.000 0.210 38 M C -0.946 175.422 176.300 0.114 0.000 0.550 38 M CA 0.057 55.436 55.300 0.132 0.000 0.732 38 M CB -0.738 31.913 32.600 0.085 0.000 2.662 38 M HN 0.102 nan 8.290 nan 0.000 0.516 39 N N 1.310 120.087 118.700 0.127 0.000 2.482 39 N HA 0.608 5.349 4.740 0.002 0.000 0.260 39 N C -0.500 175.054 175.510 0.073 0.000 1.236 39 N CA 0.323 53.415 53.050 0.071 0.000 0.938 39 N CB 0.702 39.222 38.487 0.056 0.000 1.128 39 N HN 0.444 nan 8.380 nan 0.000 0.448 40 L N 0.438 121.674 121.223 0.021 0.000 2.371 40 L HA 0.595 4.936 4.340 0.002 0.000 0.262 40 L C -0.609 176.243 176.870 -0.031 0.000 1.006 40 L CA -1.092 53.760 54.840 0.020 0.000 0.818 40 L CB 2.178 44.232 42.059 -0.007 0.000 1.354 40 L HN 0.041 nan 8.230 nan 0.000 0.415 41 V N 3.184 123.090 119.914 -0.012 0.000 2.483 41 V HA 0.505 4.626 4.120 0.002 0.000 0.297 41 V C -0.294 175.776 176.094 -0.040 0.000 1.027 41 V CA -0.328 61.947 62.300 -0.041 0.000 0.855 41 V CB 2.063 33.874 31.823 -0.020 0.000 0.995 41 V HN 0.478 nan 8.190 nan 0.000 0.424 42 L N 5.536 126.710 121.223 -0.081 0.000 2.333 42 L HA 0.688 5.029 4.340 0.002 0.000 0.269 42 L C -0.828 176.021 176.870 -0.035 0.000 1.010 42 L CA -0.693 54.114 54.840 -0.056 0.000 0.818 42 L CB 2.228 44.232 42.059 -0.093 0.000 1.306 42 L HN 0.395 nan 8.230 nan 0.000 0.430 43 L N 0.563 121.784 121.223 -0.002 0.000 2.333 43 L HA 0.419 4.760 4.340 0.002 0.000 0.269 43 L C -0.723 176.163 176.870 0.027 0.000 1.010 43 L CA -0.819 54.026 54.840 0.009 0.000 0.818 43 L CB 1.761 43.826 42.059 0.011 0.000 1.306 43 L HN 0.580 nan 8.230 nan 0.000 0.430 44 D N 1.352 121.771 120.400 0.032 0.000 2.886 44 D HA -0.099 4.542 4.640 0.002 0.000 0.221 44 D C -0.383 175.955 176.300 0.063 0.000 1.227 44 D CA 1.088 55.113 54.000 0.042 0.000 0.746 44 D CB -0.408 40.411 40.800 0.032 0.000 0.935 44 D HN 0.664 nan 8.370 nan 0.000 0.399 45 A N 1.273 124.150 122.820 0.095 0.000 2.354 45 A HA 0.715 5.036 4.320 0.002 0.000 0.321 45 A C -0.003 177.689 177.584 0.179 0.000 1.125 45 A CA -0.730 51.404 52.037 0.162 0.000 0.799 45 A CB 1.513 20.652 19.000 0.233 0.000 1.293 45 A HN 0.180 nan 8.150 nan 0.000 0.452 46 E N 0.568 120.857 120.200 0.149 0.000 2.199 46 E HA 0.340 4.691 4.350 0.002 0.000 0.269 46 E C -1.052 175.455 176.600 -0.155 0.000 0.899 46 E CA -0.496 55.920 56.400 0.026 0.000 0.772 46 E CB 2.258 31.954 29.700 -0.006 0.000 1.155 46 E HN 0.689 nan 8.360 nan 0.000 0.408 47 E N 3.824 123.814 120.200 -0.351 0.000 2.200 47 E HA 0.293 4.644 4.350 0.002 0.000 0.283 47 E C -0.936 175.428 176.600 -0.394 0.000 1.015 47 E CA -0.323 55.601 56.400 -0.793 0.000 0.819 47 E CB 0.717 29.970 29.700 -0.744 0.000 1.081 47 E HN 0.413 nan 8.360 nan 0.000 0.397 48 I N 3.950 124.307 120.570 -0.355 0.000 2.474 48 I HA 0.274 4.445 4.170 0.002 0.000 0.294 48 I C -0.488 175.530 176.117 -0.165 0.000 1.005 48 I CA -0.656 60.529 61.300 -0.192 0.000 1.113 48 I CB 1.948 39.872 38.000 -0.126 0.000 1.289 48 I HN 0.534 nan 8.210 nan 0.000 0.436 49 Q N 5.490 125.221 119.800 -0.114 0.000 2.374 49 Q HA 0.311 4.652 4.340 0.002 0.000 0.250 49 Q C -0.841 175.125 176.000 -0.056 0.000 0.918 49 Q CA -0.348 55.403 55.803 -0.086 0.000 0.778 49 Q CB 0.873 29.557 28.738 -0.089 0.000 1.328 49 Q HN 0.731 nan 8.270 nan 0.000 0.445 50 N N 2.445 121.120 118.700 -0.042 0.000 2.952 50 N HA -0.181 4.560 4.740 0.002 0.000 0.245 50 N C 0.336 175.831 175.510 -0.025 0.000 1.029 50 N CA 1.472 54.505 53.050 -0.028 0.000 0.870 50 N CB -1.143 37.328 38.487 -0.025 0.000 1.121 50 N HN 1.022 nan 8.380 nan 0.000 0.559 51 G N -0.555 108.227 108.800 -0.029 0.000 2.157 51 G HA2 -0.312 3.649 3.960 0.002 0.000 0.248 51 G HA3 -0.312 3.649 3.960 0.002 0.000 0.248 51 G C -0.382 174.501 174.900 -0.027 0.000 0.979 51 G CA 0.512 45.598 45.100 -0.024 0.000 0.650 51 G HN 0.800 nan 8.290 nan 0.000 0.529 52 E N -0.050 120.128 120.200 -0.037 0.000 2.210 52 E HA 0.636 4.987 4.350 0.002 0.000 0.266 52 E C -0.224 176.344 176.600 -0.053 0.000 0.883 52 E CA -1.217 55.160 56.400 -0.037 0.000 0.761 52 E CB 2.678 32.359 29.700 -0.032 0.000 1.156 52 E HN 0.118 nan 8.360 nan 0.000 0.412 53 V N 3.566 123.451 119.914 -0.047 0.000 2.485 53 V HA -0.036 4.085 4.120 0.002 0.000 0.287 53 V C 1.018 177.077 176.094 -0.059 0.000 1.022 53 V CA 0.313 62.578 62.300 -0.059 0.000 1.067 53 V CB 0.832 32.631 31.823 -0.039 0.000 0.967 53 V HN 0.747 nan 8.190 nan 0.000 0.479 54 V N 2.784 122.649 119.914 -0.083 0.000 3.528 54 V HA 0.553 4.674 4.120 0.002 0.000 0.294 54 V C 0.393 176.451 176.094 -0.061 0.000 1.404 54 V CA 0.013 62.272 62.300 -0.070 0.000 1.065 54 V CB -0.278 31.496 31.823 -0.082 0.000 0.904 54 V HN 0.839 nan 8.190 nan 0.000 0.435 55 R N 0.477 120.940 120.500 -0.062 0.000 2.907 55 R HA 0.427 4.768 4.340 0.002 0.000 0.246 55 R C -1.808 174.490 176.300 -0.004 0.000 1.082 55 R CA -0.389 55.695 56.100 -0.027 0.000 1.003 55 R CB 1.291 31.579 30.300 -0.020 0.000 1.261 55 R HN 0.315 nan 8.270 nan 0.000 0.474 56 K N 3.517 123.932 120.400 0.025 0.000 2.450 56 K HA 0.439 4.760 4.320 0.002 0.000 0.257 56 K C -0.912 175.726 176.600 0.062 0.000 0.953 56 K CA -0.896 55.417 56.287 0.043 0.000 0.844 56 K CB 2.241 34.756 32.500 0.026 0.000 1.103 56 K HN 0.387 nan 8.250 nan 0.000 0.429 57 V N -0.706 119.265 119.914 0.095 0.000 2.680 57 V HA 0.556 4.677 4.120 0.002 0.000 0.309 57 V C 0.907 177.036 176.094 0.059 0.000 1.052 57 V CA -0.500 61.850 62.300 0.083 0.000 0.908 57 V CB 1.598 33.492 31.823 0.117 0.000 1.001 57 V HN 0.806 nan 8.190 nan 0.000 0.431 58 G N 2.988 111.810 108.800 0.037 0.000 2.422 58 G HA2 0.220 4.181 3.960 0.002 0.000 0.218 58 G HA3 0.220 4.181 3.960 0.002 0.000 0.218 58 G C 0.578 175.487 174.900 0.016 0.000 1.140 58 G CA 0.930 46.044 45.100 0.024 0.000 0.775 58 G HN 1.636 nan 8.290 nan 0.000 0.545 59 S N -2.223 113.482 115.700 0.008 0.000 2.535 59 S HA 0.564 5.035 4.470 0.002 0.000 0.272 59 S C -1.584 172.991 174.600 -0.042 0.000 1.149 59 S CA -0.678 57.512 58.200 -0.016 0.000 0.888 59 S CB 2.230 65.420 63.200 -0.016 0.000 1.110 59 S HN 0.737 nan 8.310 nan 0.000 0.463 60 V N 2.282 122.137 119.914 -0.099 0.000 2.808 60 V HA 0.754 4.875 4.120 0.002 0.000 0.308 60 V C -1.453 174.526 176.094 -0.193 0.000 1.099 60 V CA -0.500 61.697 62.300 -0.172 0.000 0.920 60 V CB 2.028 33.640 31.823 -0.353 0.000 1.014 60 V HN 1.022 nan 8.190 nan 0.000 0.425 61 V N 7.746 127.568 119.914 -0.153 0.000 2.370 61 V HA 0.548 4.669 4.120 0.002 0.000 0.283 61 V C -0.071 175.934 176.094 -0.148 0.000 1.023 61 V CA -0.346 61.881 62.300 -0.122 0.000 0.857 61 V CB 1.504 33.285 31.823 -0.070 0.000 0.985 61 V HN 0.699 nan 8.190 nan 0.000 0.443 62 I N 5.244 125.724 120.570 -0.150 0.000 2.378 62 I HA 0.479 4.650 4.170 0.002 0.000 0.291 62 I C 0.462 176.543 176.117 -0.061 0.000 0.992 62 I CA -0.727 60.494 61.300 -0.131 0.000 1.154 62 I CB 1.372 39.267 38.000 -0.175 0.000 1.315 62 I HN 0.408 nan 8.210 nan 0.000 0.448 63 R N 3.716 124.191 120.500 -0.041 0.000 2.449 63 R HA 0.086 4.427 4.340 0.002 0.000 0.296 63 R C 1.248 177.543 176.300 -0.007 0.000 1.047 63 R CA 0.174 56.259 56.100 -0.024 0.000 1.018 63 R CB 1.053 31.337 30.300 -0.025 0.000 0.962 63 R HN 0.959 nan 8.270 nan 0.000 0.428 64 G N 2.550 111.359 108.800 0.015 0.000 2.469 64 G HA2 -0.319 3.642 3.960 0.002 0.000 0.220 64 G HA3 -0.319 3.642 3.960 0.002 0.000 0.220 64 G C 1.025 175.942 174.900 0.029 0.000 1.136 64 G CA 0.691 45.813 45.100 0.037 0.000 0.759 64 G HN 0.711 nan 8.290 nan 0.000 0.562 65 D N -0.232 120.180 120.400 0.020 0.000 2.351 65 D HA -0.089 4.552 4.640 0.002 0.000 0.216 65 D C 1.914 178.221 176.300 0.011 0.000 0.968 65 D CA 1.306 55.316 54.000 0.017 0.000 0.899 65 D CB -0.026 40.777 40.800 0.006 0.000 0.907 65 D HN 0.275 nan 8.370 nan 0.000 0.514 66 T N -0.567 113.990 114.554 0.006 0.000 3.044 66 T HA 0.119 4.470 4.350 0.002 0.000 0.250 66 T C 0.512 175.209 174.700 -0.005 0.000 1.081 66 T CA -0.145 61.958 62.100 0.004 0.000 1.040 66 T CB 0.366 69.238 68.868 0.006 0.000 0.962 66 T HN -0.157 nan 8.240 nan 0.000 0.506 67 V N 2.093 122.003 119.914 -0.006 0.000 2.583 67 V HA 0.206 4.327 4.120 0.002 0.000 0.287 67 V C 1.278 177.359 176.094 -0.021 0.000 1.051 67 V CA -0.049 62.235 62.300 -0.027 0.000 1.010 67 V CB 1.637 33.451 31.823 -0.014 0.000 0.988 67 V HN 0.123 nan 8.190 nan 0.000 0.478 68 V N 4.555 124.426 119.914 -0.072 0.000 2.436 68 V HA 0.223 4.344 4.120 0.002 0.000 0.240 68 V C 0.229 176.389 176.094 0.111 0.000 1.040 68 V CA 1.160 63.459 62.300 -0.002 0.000 1.052 68 V CB -0.007 31.795 31.823 -0.035 0.000 0.707 68 V HN 0.846 nan 8.190 nan 0.000 0.469 69 F N -2.212 117.749 119.950 0.017 0.000 2.693 69 F HA 0.815 5.343 4.527 0.001 0.000 0.309 69 F C -1.420 174.385 175.800 0.009 0.000 1.129 69 F CA -1.534 56.471 58.000 0.008 0.000 0.948 69 F CB 1.220 40.223 39.000 0.005 0.000 1.315 69 F HN -0.289 nan 8.300 nan 0.000 0.447 70 V N 1.773 121.882 119.914 0.325 0.000 2.540 70 V HA 0.764 4.885 4.120 0.002 0.000 0.302 70 V C -0.774 175.460 176.094 0.234 0.000 1.035 70 V CA -0.530 61.889 62.300 0.200 0.000 0.873 70 V CB 1.459 33.321 31.823 0.065 0.000 0.992 70 V HN 0.996 nan 8.190 nan 0.000 0.428 71 S N 5.240 121.068 115.700 0.214 0.000 2.571 71 S HA 0.671 5.142 4.470 0.002 0.000 0.284 71 S C -2.995 171.654 174.600 0.082 0.000 1.128 71 S CA -1.375 56.908 58.200 0.138 0.000 0.970 71 S CB 2.383 65.681 63.200 0.165 0.000 1.039 71 S HN 0.501 nan 8.310 nan 0.000 0.485 72 P HA 0.377 nan 4.420 nan 0.000 0.271 72 P C -1.045 176.274 177.300 0.033 0.000 1.220 72 P CA 0.021 63.138 63.100 0.028 0.000 0.768 72 P CB 0.920 32.627 31.700 0.011 0.000 0.848 73 A N 0.000 122.841 122.820 0.035 0.000 0.000 73 A HA 0.000 4.321 4.320 0.002 0.000 0.000 73 A CA 0.000 52.057 52.037 0.034 0.000 0.000 73 A CB 0.000 19.027 19.000 0.044 0.000 0.000 73 A HN 0.000 nan 8.150 nan 0.000 0.000