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_J 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 0.000 177.299 177.300 -0.001 0.000 0.000 3 P CA 0.000 63.099 63.100 -0.002 0.000 0.000 3 P CB 0.000 31.700 31.700 0.001 0.000 0.000 4 R N 0.855 121.355 120.500 0.001 0.000 2.308 4 R HA 0.357 4.696 4.340 -0.000 0.000 0.305 4 R C -1.928 174.369 176.300 -0.004 0.000 1.053 4 R CA -1.577 54.525 56.100 0.003 0.000 0.957 4 R CB 0.188 30.495 30.300 0.011 0.000 1.022 4 R HN 0.138 nan 8.270 nan 0.000 0.461 5 P HA -0.093 nan 4.420 nan 0.000 0.218 5 P C 1.142 178.421 177.300 -0.034 0.000 1.149 5 P CA 0.731 63.822 63.100 -0.016 0.000 0.817 5 P CB 0.332 32.029 31.700 -0.005 0.000 0.785 6 L N -0.423 120.789 121.223 -0.018 0.000 2.291 6 L HA -0.095 4.245 4.340 -0.000 0.000 0.214 6 L C 1.553 178.388 176.870 -0.057 0.000 1.120 6 L CA 1.735 56.556 54.840 -0.032 0.000 0.799 6 L CB -1.477 40.627 42.059 0.076 0.000 0.925 6 L HN 0.084 nan 8.230 nan 0.000 0.446 7 D N -0.211 120.178 120.400 -0.017 0.000 2.219 7 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 7 D C 2.275 178.547 176.300 -0.046 0.000 0.970 7 D CA 0.738 54.734 54.000 -0.007 0.000 0.851 7 D CB 0.402 41.205 40.800 0.005 0.000 0.943 7 D HN 0.162 nan 8.370 nan 0.000 0.488 8 V N 1.054 120.926 119.914 -0.070 0.000 2.667 8 V HA -0.139 3.981 4.120 -0.000 0.000 0.252 8 V C 2.500 178.515 176.094 -0.133 0.000 1.065 8 V CA 0.786 63.040 62.300 -0.076 0.000 1.083 8 V CB -0.188 31.598 31.823 -0.062 0.000 0.692 8 V HN 0.217 nan 8.190 nan 0.000 0.468 9 L N 0.284 121.354 121.223 -0.254 0.000 2.240 9 L HA -0.079 4.261 4.340 -0.000 0.000 0.211 9 L C 2.472 179.096 176.870 -0.409 0.000 1.106 9 L CA 1.191 55.746 54.840 -0.476 0.000 0.793 9 L CB -0.565 40.900 42.059 -0.990 0.000 0.927 9 L HN 0.439 nan 8.230 nan 0.000 0.446 10 N N 0.910 119.491 118.700 -0.197 0.000 2.216 10 N HA -0.152 4.588 4.740 -0.000 0.000 0.183 10 N C 1.876 177.408 175.510 0.037 0.000 1.017 10 N CA 1.027 54.117 53.050 0.066 0.000 0.861 10 N CB 0.162 38.731 38.487 0.137 0.000 0.986 10 N HN 0.298 nan 8.380 nan 0.000 0.428 11 R N -0.199 120.297 120.500 -0.007 0.000 2.189 11 R HA 0.121 4.461 4.340 -0.000 0.000 0.218 11 R C 1.521 177.819 176.300 -0.002 0.000 1.074 11 R CA 0.650 56.750 56.100 0.000 0.000 0.991 11 R CB 0.061 30.355 30.300 -0.009 0.000 0.883 11 R HN 0.107 nan 8.270 nan 0.000 0.457 12 S N 0.653 116.341 115.700 -0.021 0.000 2.575 12 S HA 0.157 4.627 4.470 -0.000 0.000 0.215 12 S C 0.577 175.181 174.600 0.008 0.000 0.966 12 S CA -0.182 58.010 58.200 -0.013 0.000 0.911 12 S CB 0.133 63.314 63.200 -0.032 0.000 0.780 12 S HN 0.157 nan 8.310 nan 0.000 0.514 13 L N 2.136 123.377 121.223 0.031 0.000 2.490 13 L HA 0.073 4.413 4.340 -0.000 0.000 0.274 13 L C 0.685 177.582 176.870 0.044 0.000 1.201 13 L CA 0.336 55.216 54.840 0.066 0.000 0.869 13 L CB 0.215 42.341 42.059 0.111 0.000 1.123 13 L HN 0.243 nan 8.230 nan 0.000 0.484 14 K N 0.701 121.126 120.400 0.042 0.000 3.230 14 K HA -0.158 4.162 4.320 -0.000 0.000 0.285 14 K C -0.523 176.092 176.600 0.025 0.000 1.196 14 K CA 0.460 56.765 56.287 0.031 0.000 0.838 14 K CB -1.239 31.277 32.500 0.027 0.000 1.262 14 K HN 0.628 nan 8.250 nan 0.000 0.492 15 S N -0.150 115.564 115.700 0.024 0.000 2.595 15 S HA 0.527 4.997 4.470 -0.000 0.000 0.281 15 S C -2.714 171.900 174.600 0.023 0.000 1.117 15 S CA -1.226 56.987 58.200 0.021 0.000 0.873 15 S CB 2.441 65.651 63.200 0.016 0.000 1.108 15 S HN -0.033 nan 8.310 nan 0.000 0.477 16 P HA 0.342 nan 4.420 nan 0.000 0.276 16 P C -0.839 176.482 177.300 0.034 0.000 1.230 16 P CA -0.253 62.865 63.100 0.031 0.000 0.776 16 P CB 0.717 32.435 31.700 0.030 0.000 0.888 17 V N 1.299 121.238 119.914 0.042 0.000 3.130 17 V HA 0.623 4.743 4.120 -0.000 0.000 0.310 17 V C -0.445 175.691 176.094 0.069 0.000 1.158 17 V CA -1.237 61.093 62.300 0.050 0.000 1.029 17 V CB 2.185 34.030 31.823 0.036 0.000 1.057 17 V HN 0.306 nan 8.190 nan 0.000 0.436 18 I N 1.794 122.420 120.570 0.094 0.000 2.404 18 I HA 0.608 4.778 4.170 -0.000 0.000 0.293 18 I C -0.890 175.269 176.117 0.071 0.000 0.992 18 I CA -0.929 60.432 61.300 0.101 0.000 1.149 18 I CB 2.054 40.144 38.000 0.150 0.000 1.315 18 I HN 0.447 nan 8.210 nan 0.000 0.446 19 V N 6.397 126.320 119.914 0.015 0.000 2.407 19 V HA 0.400 4.520 4.120 -0.000 0.000 0.291 19 V C -0.077 175.896 176.094 -0.201 0.000 1.018 19 V CA -0.726 61.531 62.300 -0.073 0.000 0.842 19 V CB 1.658 33.485 31.823 0.008 0.000 0.996 19 V HN 0.673 nan 8.190 nan 0.000 0.426 20 R N 5.258 125.420 120.500 -0.563 0.000 2.265 20 R HA 0.695 5.035 4.340 -0.000 0.000 0.319 20 R C -0.977 175.134 176.300 -0.314 0.000 1.006 20 R CA -0.234 55.504 56.100 -0.604 0.000 0.880 20 R CB 0.668 30.168 30.300 -1.333 0.000 1.077 20 R HN 0.710 nan 8.270 nan 0.000 0.454 21 L N 2.884 124.018 121.223 -0.148 0.000 2.347 21 L HA 0.518 4.858 4.340 -0.000 0.000 0.268 21 L C 0.125 176.964 176.870 -0.050 0.000 1.019 21 L CA -1.343 53.462 54.840 -0.059 0.000 0.806 21 L CB 1.256 43.328 42.059 0.022 0.000 1.339 21 L HN 0.567 nan 8.230 nan 0.000 0.463 22 K N 0.178 120.567 120.400 -0.019 0.000 2.298 22 K HA 0.374 4.694 4.320 -0.000 0.000 0.280 22 K C 0.581 177.176 176.600 -0.008 0.000 1.032 22 K CA 0.600 56.882 56.287 -0.009 0.000 0.958 22 K CB 0.787 33.288 32.500 0.001 0.000 0.978 22 K HN 0.878 nan 8.250 nan 0.000 0.472 23 G N 1.181 109.976 108.800 -0.008 0.000 2.176 23 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.232 23 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.232 23 G C 0.758 175.648 174.900 -0.017 0.000 0.986 23 G CA 0.202 45.297 45.100 -0.009 0.000 0.643 23 G HN 1.091 nan 8.290 nan 0.000 0.522 24 G N -0.804 107.983 108.800 -0.023 0.000 2.205 24 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.261 24 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.261 24 G C 0.606 175.475 174.900 -0.052 0.000 0.980 24 G CA 1.062 46.144 45.100 -0.030 0.000 0.632 24 G HN 0.961 nan 8.290 nan 0.000 0.533 25 R N 0.917 121.385 120.500 -0.055 0.000 2.756 25 R HA 0.412 4.752 4.340 -0.000 0.000 0.264 25 R C 0.260 176.502 176.300 -0.098 0.000 1.026 25 R CA 0.593 56.644 56.100 -0.082 0.000 1.121 25 R CB 0.371 30.629 30.300 -0.070 0.000 0.999 25 R HN 0.564 nan 8.270 nan 0.000 0.449 26 E N 0.571 120.681 120.200 -0.150 0.000 2.392 26 E HA 0.449 4.799 4.350 -0.000 0.000 0.269 26 E C -1.395 175.076 176.600 -0.215 0.000 0.924 26 E CA -0.698 55.626 56.400 -0.127 0.000 0.784 26 E CB 1.872 31.512 29.700 -0.100 0.000 1.292 26 E HN 0.282 nan 8.360 nan 0.000 0.447 27 F N 0.669 120.579 119.950 -0.065 0.000 2.573 27 F HA 0.423 4.950 4.527 0.000 0.000 0.316 27 F C -0.564 175.217 175.800 -0.030 0.000 1.148 27 F CA -0.663 57.312 58.000 -0.041 0.000 0.940 27 F CB 1.782 40.757 39.000 -0.041 0.000 1.214 27 F HN 0.113 nan 8.300 nan 0.000 0.448 28 R N 2.776 123.385 120.500 0.182 0.000 2.439 28 R HA 0.819 5.159 4.340 -0.000 0.000 0.310 28 R C -0.375 176.003 176.300 0.130 0.000 0.955 28 R CA -0.948 55.221 56.100 0.116 0.000 0.853 28 R CB 1.977 32.312 30.300 0.058 0.000 1.171 28 R HN 0.833 nan 8.270 nan 0.000 0.449 29 G N 0.449 109.310 108.800 0.102 0.000 2.430 29 G HA2 0.169 4.129 3.960 -0.000 0.000 0.300 29 G HA3 0.169 4.129 3.960 -0.000 0.000 0.300 29 G C -1.255 173.676 174.900 0.052 0.000 1.330 29 G CA -0.575 44.573 45.100 0.080 0.000 0.813 29 G HN 0.283 nan 8.290 nan 0.000 0.487 30 T N 0.975 115.553 114.554 0.039 0.000 2.780 30 T HA 0.377 4.727 4.350 -0.000 0.000 0.294 30 T C 0.086 174.802 174.700 0.026 0.000 0.949 30 T CA -0.050 62.069 62.100 0.031 0.000 1.074 30 T CB 1.066 69.950 68.868 0.027 0.000 0.910 30 T HN 0.505 nan 8.240 nan 0.000 0.501 31 L N 3.944 125.184 121.223 0.028 0.000 2.407 31 L HA 0.259 4.599 4.340 -0.000 0.000 0.282 31 L C 0.774 177.676 176.870 0.053 0.000 1.110 31 L CA 0.385 55.247 54.840 0.036 0.000 0.863 31 L CB 0.398 42.474 42.059 0.029 0.000 1.207 31 L HN 0.635 nan 8.230 nan 0.000 0.454 32 D N 2.355 122.785 120.400 0.051 0.000 2.423 32 D HA 0.299 4.939 4.640 -0.000 0.000 0.208 32 D C 0.435 176.775 176.300 0.068 0.000 1.068 32 D CA 0.756 54.785 54.000 0.049 0.000 0.860 32 D CB 0.632 41.446 40.800 0.023 0.000 0.992 32 D HN 0.617 nan 8.370 nan 0.000 0.504 33 G N -1.110 107.751 108.800 0.101 0.000 2.649 33 G HA2 0.535 4.495 3.960 -0.000 0.000 0.290 33 G HA3 0.535 4.495 3.960 -0.000 0.000 0.290 33 G C -1.898 173.146 174.900 0.240 0.000 1.426 33 G CA -0.544 44.620 45.100 0.106 0.000 0.794 33 G HN 0.209 nan 8.290 nan 0.000 0.483 34 Y N -1.039 119.252 120.300 -0.015 0.000 2.673 34 Y HA 0.517 5.067 4.550 -0.000 0.000 0.357 34 Y C -1.564 174.327 175.900 -0.016 0.000 1.211 34 Y CA -1.203 56.889 58.100 -0.013 0.000 1.307 34 Y CB 0.344 38.798 38.460 -0.010 0.000 1.384 34 Y HN 0.864 nan 8.280 nan 0.000 0.499 35 D N 3.005 123.406 120.400 0.002 0.000 2.650 35 D HA 0.393 5.033 4.640 -0.000 0.000 0.255 35 D C 1.140 177.444 176.300 0.006 0.000 1.135 35 D CA -0.416 53.528 54.000 -0.093 0.000 1.099 35 D CB 0.797 41.561 40.800 -0.060 0.000 1.273 35 D HN 0.864 nan 8.370 nan 0.000 0.628 36 I N -2.732 117.753 120.570 -0.141 0.000 2.830 36 I HA -0.051 4.119 4.170 -0.000 0.000 0.263 36 I C 0.850 176.885 176.117 -0.136 0.000 1.230 36 I CA 0.763 61.980 61.300 -0.138 0.000 1.480 36 I CB -0.459 37.410 38.000 -0.219 0.000 1.095 36 I HN 0.214 nan 8.210 nan 0.000 0.455 37 H N 1.211 120.309 119.070 0.045 0.000 2.551 37 H HA 0.174 4.730 4.556 -0.000 0.000 0.266 37 H C 1.314 176.669 175.328 0.045 0.000 0.977 37 H CA 0.682 56.751 56.048 0.035 0.000 1.163 37 H CB 0.243 30.017 29.762 0.020 0.000 1.381 37 H HN 0.454 nan 8.280 nan 0.000 0.581 38 M N 0.343 120.032 119.600 0.149 0.000 2.965 38 M HA -0.202 4.278 4.480 -0.000 0.000 0.213 38 M C -1.017 175.350 176.300 0.112 0.000 0.564 38 M CA 0.022 55.398 55.300 0.127 0.000 0.784 38 M CB -0.795 31.858 32.600 0.088 0.000 2.816 38 M HN 0.083 nan 8.290 nan 0.000 0.409 39 N N 1.451 120.225 118.700 0.123 0.000 2.453 39 N HA 0.619 5.359 4.740 -0.000 0.000 0.253 39 N C -0.542 175.016 175.510 0.081 0.000 1.252 39 N CA 0.413 53.509 53.050 0.077 0.000 0.917 39 N CB 0.600 39.130 38.487 0.071 0.000 1.117 39 N HN 0.447 nan 8.380 nan 0.000 0.442 40 L N 0.213 121.455 121.223 0.031 0.000 2.350 40 L HA 0.621 4.961 4.340 -0.000 0.000 0.260 40 L C -0.612 176.247 176.870 -0.019 0.000 1.015 40 L CA -1.090 53.770 54.840 0.032 0.000 0.821 40 L CB 2.095 44.154 42.059 0.000 0.000 1.370 40 L HN 0.025 nan 8.230 nan 0.000 0.416 41 V N 2.990 122.903 119.914 -0.001 0.000 2.483 41 V HA 0.497 4.617 4.120 -0.000 0.000 0.297 41 V C -0.408 175.668 176.094 -0.030 0.000 1.027 41 V CA -0.306 61.976 62.300 -0.030 0.000 0.855 41 V CB 2.013 33.830 31.823 -0.010 0.000 0.995 41 V HN 0.464 nan 8.190 nan 0.000 0.424 42 L N 5.734 126.915 121.223 -0.070 0.000 2.346 42 L HA 0.657 4.996 4.340 -0.000 0.000 0.274 42 L C -0.689 176.166 176.870 -0.025 0.000 1.007 42 L CA -0.597 54.216 54.840 -0.045 0.000 0.818 42 L CB 2.096 44.110 42.059 -0.074 0.000 1.284 42 L HN 0.376 nan 8.230 nan 0.000 0.424 43 L N 1.429 122.653 121.223 0.002 0.000 2.334 43 L HA 0.382 4.721 4.340 -0.000 0.000 0.272 43 L C 0.083 176.969 176.870 0.027 0.000 1.020 43 L CA -0.697 54.150 54.840 0.011 0.000 0.812 43 L CB 1.315 43.382 42.059 0.013 0.000 1.264 43 L HN 0.672 nan 8.230 nan 0.000 0.439 44 D N 1.996 122.414 120.400 0.031 0.000 2.980 44 D HA -0.170 4.469 4.640 -0.000 0.000 0.218 44 D C -0.677 175.658 176.300 0.059 0.000 1.225 44 D CA 0.838 54.862 54.000 0.040 0.000 0.804 44 D CB -0.017 40.802 40.800 0.031 0.000 0.906 44 D HN 0.681 nan 8.370 nan 0.000 0.396 45 A N 2.641 125.515 122.820 0.089 0.000 2.423 45 A HA 0.764 5.083 4.320 -0.000 0.000 0.304 45 A C -0.325 177.363 177.584 0.174 0.000 1.104 45 A CA -0.681 51.444 52.037 0.147 0.000 0.757 45 A CB 1.530 20.650 19.000 0.199 0.000 1.313 45 A HN 0.240 nan 8.150 nan 0.000 0.423 46 E N 0.404 120.694 120.200 0.150 0.000 2.238 46 E HA 0.388 4.738 4.350 -0.000 0.000 0.267 46 E C -1.194 175.299 176.600 -0.179 0.000 0.887 46 E CA -0.616 55.799 56.400 0.024 0.000 0.769 46 E CB 2.506 32.200 29.700 -0.011 0.000 1.187 46 E HN 0.662 nan 8.360 nan 0.000 0.416 47 E N 3.118 123.069 120.200 -0.417 0.000 2.081 47 E HA 0.235 4.585 4.350 -0.000 0.000 0.281 47 E C -1.068 175.282 176.600 -0.417 0.000 0.986 47 E CA -0.621 55.267 56.400 -0.852 0.000 0.796 47 E CB 0.547 29.692 29.700 -0.924 0.000 1.085 47 E HN 0.326 nan 8.360 nan 0.000 0.398 48 I N 4.368 124.734 120.570 -0.339 0.000 2.315 48 I HA 0.118 4.288 4.170 -0.000 0.000 0.291 48 I C -0.097 175.922 176.117 -0.163 0.000 1.006 48 I CA -0.219 60.968 61.300 -0.187 0.000 1.265 48 I CB 1.474 39.403 38.000 -0.118 0.000 1.387 48 I HN 0.396 nan 8.210 nan 0.000 0.475 49 Q N 5.497 125.223 119.800 -0.123 0.000 2.327 49 Q HA 0.326 4.666 4.340 -0.000 0.000 0.270 49 Q C -0.291 175.673 176.000 -0.060 0.000 1.022 49 Q CA -0.383 55.365 55.803 -0.092 0.000 0.773 49 Q CB 1.082 29.767 28.738 -0.089 0.000 1.251 49 Q HN 0.599 nan 8.270 nan 0.000 0.457 50 N N 2.638 121.310 118.700 -0.047 0.000 2.741 50 N HA -0.273 4.467 4.740 -0.000 0.000 0.251 50 N C 0.575 176.069 175.510 -0.028 0.000 1.112 50 N CA 1.817 54.849 53.050 -0.031 0.000 0.750 50 N CB -1.001 37.471 38.487 -0.026 0.000 1.119 50 N HN 0.973 nan 8.380 nan 0.000 0.561 51 G N -1.156 107.623 108.800 -0.034 0.000 2.254 51 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.225 51 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.225 51 G C -0.263 174.617 174.900 -0.032 0.000 1.003 51 G CA 0.335 45.419 45.100 -0.027 0.000 0.622 51 G HN 0.794 nan 8.290 nan 0.000 0.507 52 E N 0.826 121.002 120.200 -0.039 0.000 2.191 52 E HA 0.653 5.003 4.350 -0.000 0.000 0.274 52 E C -0.067 176.499 176.600 -0.056 0.000 0.948 52 E CA -1.034 55.343 56.400 -0.039 0.000 0.802 52 E CB 2.536 32.217 29.700 -0.032 0.000 1.137 52 E HN 0.198 nan 8.360 nan 0.000 0.397 53 V N 3.368 123.250 119.914 -0.052 0.000 2.585 53 V HA -0.029 4.090 4.120 -0.000 0.000 0.296 53 V C 1.133 177.188 176.094 -0.065 0.000 1.035 53 V CA 0.203 62.464 62.300 -0.066 0.000 1.084 53 V CB 0.853 32.648 31.823 -0.047 0.000 0.953 53 V HN 0.766 nan 8.190 nan 0.000 0.483 54 V N 2.159 122.019 119.914 -0.089 0.000 3.605 54 V HA 0.514 4.634 4.120 -0.000 0.000 0.284 54 V C 0.475 176.534 176.094 -0.059 0.000 1.386 54 V CA 0.289 62.545 62.300 -0.073 0.000 1.053 54 V CB -0.240 31.532 31.823 -0.086 0.000 0.857 54 V HN 0.888 nan 8.190 nan 0.000 0.436 55 R N 0.189 120.650 120.500 -0.065 0.000 2.824 55 R HA 0.460 4.800 4.340 -0.000 0.000 0.267 55 R C -1.804 174.491 176.300 -0.010 0.000 1.035 55 R CA -0.555 55.528 56.100 -0.029 0.000 0.887 55 R CB 1.397 31.689 30.300 -0.014 0.000 1.262 55 R HN 0.260 nan 8.270 nan 0.000 0.487 56 K N 2.162 122.574 120.400 0.019 0.000 2.259 56 K HA 0.590 4.910 4.320 -0.000 0.000 0.252 56 K C -1.178 175.460 176.600 0.063 0.000 0.936 56 K CA -0.945 55.366 56.287 0.039 0.000 0.810 56 K CB 2.428 34.943 32.500 0.025 0.000 1.143 56 K HN 0.403 nan 8.250 nan 0.000 0.427 57 V N -1.280 118.687 119.914 0.088 0.000 2.733 57 V HA 0.476 4.596 4.120 -0.000 0.000 0.306 57 V C 0.597 176.728 176.094 0.061 0.000 1.084 57 V CA -0.670 61.680 62.300 0.082 0.000 0.905 57 V CB 1.514 33.410 31.823 0.122 0.000 1.010 57 V HN 0.865 nan 8.190 nan 0.000 0.424 58 G N 2.906 111.729 108.800 0.039 0.000 2.443 58 G HA2 0.288 4.247 3.960 -0.000 0.000 0.219 58 G HA3 0.288 4.247 3.960 -0.000 0.000 0.219 58 G C 0.569 175.481 174.900 0.019 0.000 1.131 58 G CA 0.956 46.073 45.100 0.027 0.000 0.775 58 G HN 1.707 nan 8.290 nan 0.000 0.547 59 S N -2.270 113.438 115.700 0.014 0.000 2.537 59 S HA 0.591 5.060 4.470 -0.000 0.000 0.271 59 S C -1.584 172.999 174.600 -0.027 0.000 1.148 59 S CA -0.606 57.589 58.200 -0.008 0.000 0.868 59 S CB 2.297 65.491 63.200 -0.010 0.000 1.115 59 S HN 0.803 nan 8.310 nan 0.000 0.461 60 V N 1.873 121.740 119.914 -0.078 0.000 2.932 60 V HA 0.741 4.861 4.120 -0.000 0.000 0.307 60 V C -1.596 174.402 176.094 -0.161 0.000 1.147 60 V CA -0.503 61.714 62.300 -0.138 0.000 0.951 60 V CB 2.055 33.708 31.823 -0.285 0.000 1.031 60 V HN 1.060 nan 8.190 nan 0.000 0.426 61 V N 7.507 127.344 119.914 -0.130 0.000 2.398 61 V HA 0.556 4.675 4.120 -0.000 0.000 0.286 61 V C -0.066 175.950 176.094 -0.131 0.000 1.026 61 V CA -0.359 61.878 62.300 -0.105 0.000 0.868 61 V CB 1.479 33.268 31.823 -0.058 0.000 0.982 61 V HN 0.697 nan 8.190 nan 0.000 0.443 62 I N 5.167 125.656 120.570 -0.134 0.000 2.362 62 I HA 0.446 4.615 4.170 -0.000 0.000 0.289 62 I C 0.501 176.588 176.117 -0.051 0.000 0.994 62 I CA -0.669 60.557 61.300 -0.124 0.000 1.158 62 I CB 1.281 39.174 38.000 -0.179 0.000 1.315 62 I HN 0.435 nan 8.210 nan 0.000 0.451 63 R N 4.092 124.573 120.500 -0.032 0.000 2.458 63 R HA 0.052 4.392 4.340 -0.000 0.000 0.303 63 R C 1.261 177.564 176.300 0.004 0.000 1.013 63 R CA 0.200 56.294 56.100 -0.010 0.000 1.026 63 R CB 0.864 31.158 30.300 -0.010 0.000 0.948 63 R HN 0.950 nan 8.270 nan 0.000 0.417 64 G N 2.802 111.619 108.800 0.027 0.000 2.469 64 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.220 64 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.220 64 G C 1.069 175.988 174.900 0.032 0.000 1.136 64 G CA 0.487 45.613 45.100 0.044 0.000 0.759 64 G HN 0.614 nan 8.290 nan 0.000 0.562 65 D N 0.346 120.759 120.400 0.022 0.000 2.311 65 D HA -0.115 4.525 4.640 -0.000 0.000 0.212 65 D C 2.516 178.824 176.300 0.012 0.000 0.972 65 D CA 1.647 55.656 54.000 0.015 0.000 0.887 65 D CB -0.027 40.774 40.800 0.003 0.000 0.915 65 D HN 0.488 nan 8.370 nan 0.000 0.497 66 T N -2.856 111.703 114.554 0.009 0.000 3.069 66 T HA 0.180 4.529 4.350 -0.000 0.000 0.252 66 T C 0.840 175.540 174.700 0.001 0.000 1.053 66 T CA -0.386 61.718 62.100 0.008 0.000 0.964 66 T CB 0.365 69.240 68.868 0.012 0.000 1.005 66 T HN -0.227 nan 8.240 nan 0.000 0.532 67 V N 2.445 122.360 119.914 0.002 0.000 2.508 67 V HA 0.182 4.302 4.120 -0.000 0.000 0.281 67 V C 1.404 177.497 176.094 -0.003 0.000 1.041 67 V CA -0.154 62.139 62.300 -0.012 0.000 1.016 67 V CB 1.316 33.139 31.823 0.001 0.000 0.984 67 V HN 0.227 nan 8.190 nan 0.000 0.478 68 V N 5.061 124.951 119.914 -0.041 0.000 2.581 68 V HA 0.259 4.379 4.120 -0.000 0.000 0.240 68 V C 0.200 176.377 176.094 0.139 0.000 1.054 68 V CA 1.085 63.397 62.300 0.019 0.000 1.076 68 V CB 0.126 31.941 31.823 -0.015 0.000 0.748 68 V HN 0.867 nan 8.190 nan 0.000 0.474 69 F N -2.192 117.767 119.950 0.015 0.000 2.744 69 F HA 0.762 5.289 4.527 -0.000 0.000 0.311 69 F C -1.662 174.141 175.800 0.004 0.000 1.144 69 F CA -1.641 56.362 58.000 0.005 0.000 0.938 69 F CB 1.081 40.083 39.000 0.004 0.000 1.292 69 F HN -0.311 nan 8.300 nan 0.000 0.444 70 V N 2.408 122.574 119.914 0.420 0.000 2.638 70 V HA 0.822 4.941 4.120 -0.000 0.000 0.306 70 V C -0.782 175.459 176.094 0.245 0.000 1.052 70 V CA -0.126 62.329 62.300 0.258 0.000 0.885 70 V CB 1.521 33.389 31.823 0.075 0.000 0.999 70 V HN 1.192 nan 8.190 nan 0.000 0.424 71 S N 4.434 120.271 115.700 0.229 0.000 2.546 71 S HA 0.804 5.274 4.470 -0.000 0.000 0.274 71 S C -3.269 171.379 174.600 0.081 0.000 1.121 71 S CA -1.714 56.556 58.200 0.117 0.000 0.887 71 S CB 2.602 65.854 63.200 0.087 0.000 1.094 71 S HN 0.413 nan 8.310 nan 0.000 0.474 72 P HA 0.345 nan 4.420 nan 0.000 0.270 72 P C 0.173 177.497 177.300 0.041 0.000 1.223 72 P CA -0.031 63.087 63.100 0.030 0.000 0.785 72 P CB 0.241 31.948 31.700 0.012 0.000 0.923 73 A N 0.000 122.843 122.820 0.039 0.000 0.000 73 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 73 A CA 0.000 52.061 52.037 0.040 0.000 0.000 73 A CB 0.000 19.020 19.000 0.033 0.000 0.000 73 A HN 0.000 nan 8.150 nan 0.000 0.000