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 2a06_1_G DATA FIRST_RESID 1 DATA SEQUENCE GRQFGHLTRV RHVITYSLSP FEQRAFPHYF SKGIPNVLRR TRACILRVAP DATA SEQUENCE PFVAFYLVYT WGTQEFEKSK RKNPA 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 1 G C 0.000 174.891 174.900 -0.015 0.000 0.000 1 G CA 0.000 nan 45.100 nan 0.000 0.000 2 R N 0.853 121.333 120.500 -0.034 0.000 2.246 2 R HA 0.418 4.758 4.340 0.000 0.000 0.332 2 R C -0.358 175.885 176.300 -0.095 0.000 0.974 2 R CA -0.526 55.537 56.100 -0.062 0.000 0.837 2 R CB 1.444 31.688 30.300 -0.094 0.000 1.145 2 R HN 0.788 nan 8.270 nan 0.000 0.467 3 Q N 1.848 121.609 119.800 -0.066 0.000 2.421 3 Q HA 0.386 4.726 4.340 0.000 0.000 0.280 3 Q C -1.060 174.868 176.000 -0.120 0.000 1.085 3 Q CA -0.914 54.837 55.803 -0.087 0.000 0.807 3 Q CB 1.169 29.923 28.738 0.027 0.000 1.405 3 Q HN 0.239 nan 8.270 nan 0.000 0.419 4 F N 1.108 121.040 119.950 -0.029 0.000 2.608 4 F HA 0.321 4.848 4.527 0.000 0.000 0.380 4 F C 1.634 177.362 175.800 -0.120 0.000 1.083 4 F CA 2.266 60.234 58.000 -0.053 0.000 1.266 4 F CB 0.785 39.755 39.000 -0.048 0.000 1.076 4 F HN 0.980 nan 8.300 nan 0.000 0.574 5 G N 1.960 110.786 108.800 0.043 0.000 2.278 5 G HA2 -0.268 3.692 3.960 0.000 0.000 0.210 5 G HA3 -0.268 3.692 3.960 0.000 0.000 0.210 5 G C 0.391 175.169 174.900 -0.204 0.000 1.000 5 G CA -0.028 44.989 45.100 -0.138 0.000 0.635 5 G HN 0.785 nan 8.290 nan 0.000 0.495 6 H N -0.059 119.016 119.070 0.009 0.000 2.885 6 H HA 0.469 5.025 4.556 0.000 0.000 0.254 6 H C 2.110 177.414 175.328 -0.040 0.000 1.185 6 H CA -0.384 55.655 56.048 -0.016 0.000 1.029 6 H CB 0.442 30.192 29.762 -0.020 0.000 1.743 6 H HN 0.291 nan 8.280 nan 0.000 0.632 7 L N -0.443 120.806 121.223 0.043 0.000 1.982 7 L HA 0.049 4.389 4.340 0.000 0.000 0.206 7 L C 1.066 177.937 176.870 0.002 0.000 1.078 7 L CA 1.185 56.014 54.840 -0.017 0.000 0.749 7 L CB 0.123 42.138 42.059 -0.074 0.000 0.894 7 L HN 0.159 nan 8.230 nan 0.000 0.436 8 T N -2.155 112.406 114.554 0.012 0.000 2.693 8 T HA 0.263 4.613 4.350 0.000 0.000 0.304 8 T C -1.480 173.225 174.700 0.008 0.000 1.471 8 T CA -0.752 61.353 62.100 0.008 0.000 0.993 8 T CB 1.594 70.461 68.868 -0.002 0.000 1.554 8 T HN 0.086 nan 8.240 nan 0.000 0.496 9 R N 1.909 122.409 120.500 0.000 0.000 2.229 9 R HA 0.683 5.023 4.340 0.000 0.000 0.328 9 R C -1.526 174.761 176.300 -0.022 0.000 1.009 9 R CA -0.344 55.750 56.100 -0.010 0.000 0.864 9 R CB 0.442 30.736 30.300 -0.010 0.000 1.085 9 R HN 0.408 nan 8.270 nan 0.000 0.453 10 V N 5.699 125.590 119.914 -0.038 0.000 2.638 10 V HA 0.524 4.644 4.120 0.000 0.000 0.306 10 V C -0.403 175.622 176.094 -0.116 0.000 1.052 10 V CA -0.824 61.444 62.300 -0.054 0.000 0.885 10 V CB 1.964 33.767 31.823 -0.034 0.000 0.999 10 V HN 0.809 nan 8.190 nan 0.000 0.424 11 R N 3.147 123.542 120.500 -0.175 0.000 2.686 11 R HA 0.601 4.941 4.340 0.000 0.000 0.283 11 R C -0.455 175.588 176.300 -0.428 0.000 0.978 11 R CA -0.846 54.993 56.100 -0.435 0.000 0.897 11 R CB 1.389 31.297 30.300 -0.654 0.000 1.192 11 R HN 0.935 nan 8.270 nan 0.000 0.457 12 H N -1.394 117.670 119.070 -0.010 0.000 2.903 12 H HA -0.118 4.438 4.556 0.000 0.000 0.285 12 H C -0.793 174.525 175.328 -0.017 0.000 1.231 12 H CA 0.363 56.404 56.048 -0.012 0.000 1.135 12 H CB -1.864 27.896 29.762 -0.004 0.000 1.328 12 H HN 0.170 nan 8.280 nan 0.000 0.388 13 V N 1.885 121.807 119.914 0.015 0.000 2.417 13 V HA 0.451 4.571 4.120 0.000 0.000 0.291 13 V C 0.918 176.978 176.094 -0.057 0.000 1.024 13 V CA -0.578 61.719 62.300 -0.004 0.000 0.861 13 V CB 2.507 34.322 31.823 -0.014 0.000 0.985 13 V HN 0.191 nan 8.190 nan 0.000 0.436 14 I N 3.601 124.118 120.570 -0.089 0.000 2.404 14 I HA 0.481 4.651 4.170 0.000 0.000 0.293 14 I C -0.013 175.909 176.117 -0.325 0.000 0.992 14 I CA -0.188 60.969 61.300 -0.238 0.000 1.149 14 I CB 2.087 39.908 38.000 -0.299 0.000 1.315 14 I HN 0.503 nan 8.210 nan 0.000 0.446 15 T N 5.190 119.524 114.554 -0.366 0.000 2.807 15 T HA 0.544 4.894 4.350 0.000 0.000 0.279 15 T C -0.970 173.508 174.700 -0.370 0.000 0.993 15 T CA -0.455 61.486 62.100 -0.264 0.000 0.970 15 T CB 0.753 69.549 68.868 -0.121 0.000 0.950 15 T HN 0.187 nan 8.240 nan 0.000 0.441 16 Y N 0.907 121.204 120.300 -0.005 0.000 2.364 16 Y HA 0.640 5.191 4.550 0.000 0.000 0.340 16 Y C 0.583 176.476 175.900 -0.012 0.000 0.975 16 Y CA -0.799 57.297 58.100 -0.007 0.000 1.089 16 Y CB 1.908 40.366 38.460 -0.003 0.000 1.192 16 Y HN 0.545 nan 8.280 nan 0.000 0.454 17 S N 3.100 118.877 115.700 0.128 0.000 2.564 17 S HA 0.671 5.141 4.470 0.000 0.000 0.274 17 S C -1.232 173.396 174.600 0.046 0.000 1.124 17 S CA -0.862 57.375 58.200 0.061 0.000 0.869 17 S CB 1.582 64.793 63.200 0.018 0.000 1.105 17 S HN 0.472 nan 8.310 nan 0.000 0.472 18 L N 1.599 122.835 121.223 0.021 0.000 2.334 18 L HA 0.563 4.903 4.340 0.000 0.000 0.273 18 L C 0.546 177.418 176.870 0.002 0.000 1.013 18 L CA -0.670 54.178 54.840 0.015 0.000 0.816 18 L CB 1.997 44.058 42.059 0.004 0.000 1.278 18 L HN 0.718 nan 8.230 nan 0.000 0.431 19 S N 3.117 118.830 115.700 0.022 0.000 2.568 19 S HA 0.132 4.602 4.470 0.000 0.000 0.282 19 S C -1.327 173.262 174.600 -0.019 0.000 1.338 19 S CA -0.863 57.356 58.200 0.031 0.000 1.045 19 S CB 0.755 64.018 63.200 0.105 0.000 0.873 19 S HN 0.510 nan 8.310 nan 0.000 0.516 20 P HA -0.051 nan 4.420 nan 0.000 0.221 20 P C 0.890 178.032 177.300 -0.264 0.000 1.150 20 P CA 1.143 64.095 63.100 -0.245 0.000 0.800 20 P CB -0.117 31.348 31.700 -0.391 0.000 0.787 21 F N 0.797 120.732 119.950 -0.026 0.000 2.661 21 F HA 0.015 4.542 4.527 0.000 0.000 0.298 21 F C 2.127 177.917 175.800 -0.018 0.000 1.137 21 F CA 0.825 58.813 58.000 -0.020 0.000 1.454 21 F CB -0.517 38.473 39.000 -0.016 0.000 1.103 21 F HN -0.073 nan 8.300 nan 0.000 0.577 22 E N 0.339 120.610 120.200 0.118 0.000 2.474 22 E HA 0.037 4.387 4.350 0.000 0.000 0.195 22 E C 0.371 176.984 176.600 0.022 0.000 1.039 22 E CA 0.162 56.602 56.400 0.068 0.000 0.881 22 E CB 0.071 29.802 29.700 0.051 0.000 0.970 22 E HN 0.538 nan 8.360 nan 0.000 0.486 23 Q N 0.102 119.896 119.800 -0.009 0.000 2.451 23 Q HA 0.518 4.858 4.340 0.000 0.000 0.281 23 Q C -0.468 175.498 176.000 -0.057 0.000 1.099 23 Q CA -0.986 54.795 55.803 -0.038 0.000 0.806 23 Q CB 1.633 30.336 28.738 -0.058 0.000 1.419 23 Q HN -0.182 nan 8.270 nan 0.000 0.427 24 R N 0.120 120.585 120.500 -0.059 0.000 2.594 24 R HA 0.336 4.676 4.340 0.000 0.000 0.272 24 R C 0.412 176.640 176.300 -0.120 0.000 1.074 24 R CA 0.491 56.559 56.100 -0.054 0.000 1.105 24 R CB 0.606 30.883 30.300 -0.039 0.000 1.008 24 R HN 0.859 nan 8.270 nan 0.000 0.472 25 A N 2.292 125.022 122.820 -0.151 0.000 2.132 25 A HA 0.084 4.404 4.320 0.000 0.000 0.213 25 A C 0.476 177.648 177.584 -0.687 0.000 1.154 25 A CA 0.508 52.297 52.037 -0.413 0.000 0.753 25 A CB 0.195 18.899 19.000 -0.494 0.000 0.826 25 A HN 0.610 nan 8.150 nan 0.000 0.469 26 F N 0.874 120.748 119.950 -0.127 0.000 2.831 26 F HA 0.256 4.783 4.527 0.000 0.000 0.355 26 F C -2.275 173.482 175.800 -0.071 0.000 1.341 26 F CA -2.524 55.400 58.000 -0.127 0.000 1.201 26 F CB 0.725 39.555 39.000 -0.283 0.000 1.058 26 F HN 0.034 nan 8.300 nan 0.000 0.514 27 P HA -0.048 nan 4.420 nan 0.000 0.262 27 P C -0.259 176.979 177.300 -0.102 0.000 1.199 27 P CA 0.771 63.759 63.100 -0.186 0.000 0.763 27 P CB 0.031 31.559 31.700 -0.286 0.000 0.790 28 H N -0.311 118.816 119.070 0.095 0.000 2.741 28 H HA -0.260 4.296 4.556 0.000 0.000 0.305 28 H C 0.720 176.087 175.328 0.066 0.000 1.169 28 H CA 0.135 56.233 56.048 0.083 0.000 1.144 28 H CB -2.199 27.592 29.762 0.050 0.000 1.397 28 H HN 0.439 nan 8.280 nan 0.000 0.409 29 Y N 0.275 120.567 120.300 -0.012 0.000 2.062 29 Y HA -0.348 4.202 4.550 0.000 0.000 0.276 29 Y C 1.779 177.503 175.900 -0.293 0.000 1.189 29 Y CA 2.496 60.461 58.100 -0.224 0.000 1.130 29 Y CB -0.375 37.790 38.460 -0.493 0.000 0.959 29 Y HN 0.293 nan 8.280 nan 0.000 0.499 30 F N -0.988 119.037 119.950 0.126 0.000 2.220 30 F HA -0.027 4.500 4.527 0.000 0.000 0.290 30 F C 2.876 178.679 175.800 0.004 0.000 1.080 30 F CA 1.074 59.078 58.000 0.005 0.000 1.318 30 F CB -1.439 37.602 39.000 0.067 0.000 1.063 30 F HN 0.066 nan 8.300 nan 0.000 0.498 31 S N 0.188 116.021 115.700 0.223 0.000 2.383 31 S HA -0.218 4.252 4.470 0.000 0.000 0.229 31 S C 1.777 176.403 174.600 0.045 0.000 1.030 31 S CA 1.577 59.840 58.200 0.105 0.000 1.002 31 S CB -0.427 62.803 63.200 0.052 0.000 0.829 31 S HN 0.428 nan 8.310 nan 0.000 0.467 32 K N 0.143 120.577 120.400 0.057 0.000 2.365 32 K HA 0.297 4.617 4.320 0.000 0.000 0.195 32 K C 2.320 178.916 176.600 -0.008 0.000 1.079 32 K CA 0.436 56.739 56.287 0.027 0.000 0.979 32 K CB -0.239 32.303 32.500 0.071 0.000 0.929 32 K HN 0.407 nan 8.250 nan 0.000 0.523 33 G N 2.207 110.972 108.800 -0.057 0.000 2.453 33 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 33 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 33 G C 1.385 176.222 174.900 -0.105 0.000 1.201 33 G CA 0.641 45.644 45.100 -0.162 0.000 0.784 33 G HN 0.004 nan 8.290 nan 0.000 0.545 34 I N 2.149 122.688 120.570 -0.051 0.000 2.118 34 I HA -0.115 4.055 4.170 0.000 0.000 0.241 34 I C 0.074 176.184 176.117 -0.011 0.000 1.070 34 I CA 1.226 62.521 61.300 -0.008 0.000 1.327 34 I CB -2.254 35.771 38.000 0.043 0.000 1.034 34 I HN 0.139 nan 8.210 nan 0.000 0.405 35 P HA -0.144 nan 4.420 nan 0.000 0.215 35 P C 1.544 178.838 177.300 -0.010 0.000 1.153 35 P CA 1.609 64.706 63.100 -0.005 0.000 0.853 35 P CB -0.052 31.646 31.700 -0.003 0.000 0.788 36 N N -0.946 117.743 118.700 -0.017 0.000 2.142 36 N HA -0.110 4.630 4.740 0.000 0.000 0.186 36 N C 1.491 176.989 175.510 -0.019 0.000 1.023 36 N CA 0.848 53.888 53.050 -0.017 0.000 0.852 36 N CB -0.832 37.642 38.487 -0.022 0.000 0.998 36 N HN -0.164 nan 8.380 nan 0.000 0.424 37 V N 0.862 120.759 119.914 -0.028 0.000 2.490 37 V HA -0.171 3.949 4.120 0.000 0.000 0.250 37 V C 2.218 178.304 176.094 -0.013 0.000 1.061 37 V CA 1.159 63.446 62.300 -0.023 0.000 1.064 37 V CB -0.482 31.323 31.823 -0.030 0.000 0.670 37 V HN 0.357 nan 8.190 nan 0.000 0.461 38 L N -0.420 120.796 121.223 -0.010 0.000 2.109 38 L HA -0.131 4.209 4.340 0.000 0.000 0.207 38 L C 2.718 179.586 176.870 -0.004 0.000 1.086 38 L CA 1.656 56.493 54.840 -0.005 0.000 0.760 38 L CB -0.607 41.450 42.059 -0.004 0.000 0.910 38 L HN 0.288 nan 8.230 nan 0.000 0.437 39 R N 0.736 121.234 120.500 -0.004 0.000 2.073 39 R HA -0.166 4.174 4.340 0.000 0.000 0.234 39 R C 2.455 178.755 176.300 -0.000 0.000 1.134 39 R CA 1.472 57.571 56.100 -0.002 0.000 0.952 39 R CB -0.076 30.223 30.300 -0.002 0.000 0.850 39 R HN 0.228 nan 8.270 nan 0.000 0.433 40 R N -0.451 120.048 120.500 -0.002 0.000 2.096 40 R HA -0.072 4.268 4.340 0.000 0.000 0.235 40 R C 2.323 178.624 176.300 0.002 0.000 1.127 40 R CA 2.072 58.172 56.100 -0.000 0.000 0.968 40 R CB -0.395 29.903 30.300 -0.003 0.000 0.861 40 R HN 0.299 nan 8.270 nan 0.000 0.440 41 T N 0.494 115.048 114.554 -0.001 0.000 2.674 41 T HA -0.124 4.226 4.350 0.000 0.000 0.265 41 T C 1.777 176.480 174.700 0.005 0.000 1.039 41 T CA 1.181 63.282 62.100 0.001 0.000 1.150 41 T CB -0.148 68.719 68.868 -0.002 0.000 0.864 41 T HN 0.259 nan 8.240 nan 0.000 0.427 42 R N 0.908 121.411 120.500 0.005 0.000 2.105 42 R HA 0.001 4.341 4.340 0.000 0.000 0.239 42 R C 2.724 179.030 176.300 0.010 0.000 1.135 42 R CA 1.235 57.339 56.100 0.007 0.000 0.967 42 R CB -0.465 29.838 30.300 0.005 0.000 0.861 42 R HN 0.370 nan 8.270 nan 0.000 0.442 43 A N 0.426 123.251 122.820 0.008 0.000 2.070 43 A HA -0.170 4.150 4.320 0.000 0.000 0.220 43 A C 2.294 179.886 177.584 0.014 0.000 1.159 43 A CA 1.551 53.594 52.037 0.010 0.000 0.656 43 A CB -0.489 18.515 19.000 0.008 0.000 0.800 43 A HN 0.687 nan 8.150 nan 0.000 0.453 44 C N -3.684 115.626 119.300 0.017 0.000 3.123 44 C HA 0.435 4.895 4.460 0.000 0.000 0.399 44 C C 2.105 177.115 174.990 0.033 0.000 1.320 44 C CA 0.187 59.219 59.018 0.024 0.000 1.949 44 C CB -0.960 26.794 27.740 0.024 0.000 2.692 44 C HN 0.430 nan 8.230 nan 0.000 0.623 45 I N 1.640 122.228 120.570 0.029 0.000 2.300 45 I HA -0.233 3.937 4.170 0.000 0.000 0.252 45 I C 2.226 178.371 176.117 0.046 0.000 1.119 45 I CA 1.726 63.048 61.300 0.038 0.000 1.384 45 I CB -0.074 37.942 38.000 0.027 0.000 1.062 45 I HN 0.318 nan 8.210 nan 0.000 0.426 46 L N -0.076 121.168 121.223 0.036 0.000 2.376 46 L HA -0.129 4.211 4.340 0.000 0.000 0.219 46 L C 2.265 179.158 176.870 0.038 0.000 1.133 46 L CA 1.485 56.345 54.840 0.034 0.000 0.816 46 L CB -0.454 41.620 42.059 0.024 0.000 0.933 46 L HN 0.094 nan 8.230 nan 0.000 0.449 47 R N -2.559 117.967 120.500 0.042 0.000 2.175 47 R HA 0.117 4.457 4.340 0.000 0.000 0.202 47 R C 1.965 178.305 176.300 0.066 0.000 1.018 47 R CA 0.467 56.592 56.100 0.043 0.000 1.029 47 R CB -0.112 30.209 30.300 0.035 0.000 0.959 47 R HN 0.050 nan 8.270 nan 0.000 0.480 48 V N 0.299 120.270 119.914 0.094 0.000 2.575 48 V HA 0.066 4.186 4.120 0.000 0.000 0.242 48 V C 2.134 178.387 176.094 0.265 0.000 1.045 48 V CA 1.618 64.019 62.300 0.169 0.000 1.065 48 V CB -0.240 31.671 31.823 0.146 0.000 0.717 48 V HN 0.330 nan 8.190 nan 0.000 0.467 49 A N 0.787 123.719 122.820 0.187 0.000 1.873 49 A HA -0.058 4.263 4.320 0.000 0.000 0.215 49 A C 0.501 178.199 177.584 0.191 0.000 1.186 49 A CA 1.765 53.927 52.037 0.209 0.000 0.616 49 A CB -1.860 17.210 19.000 0.115 0.000 0.823 49 A HN 0.496 nan 8.150 nan 0.000 0.442 50 P HA -0.170 nan 4.420 nan 0.000 0.217 50 P C -1.421 175.915 177.300 0.059 0.000 1.158 50 P CA 2.204 65.351 63.100 0.078 0.000 0.887 50 P CB -0.843 30.884 31.700 0.046 0.000 0.792 51 P HA -0.118 nan 4.420 nan 0.000 0.217 51 P C 1.111 178.320 177.300 -0.151 0.000 1.150 51 P CA 1.215 64.230 63.100 -0.142 0.000 0.832 51 P CB -0.476 31.038 31.700 -0.310 0.000 0.787 52 F N -1.483 118.546 119.950 0.131 0.000 2.456 52 F HA -0.071 4.456 4.527 0.000 0.000 0.298 52 F C 2.179 178.140 175.800 0.268 0.000 1.104 52 F CA 0.777 58.900 58.000 0.205 0.000 1.435 52 F CB -1.141 37.936 39.000 0.129 0.000 1.078 52 F HN -0.268 nan 8.300 nan 0.000 0.546 53 V N -0.473 119.635 119.914 0.323 0.000 2.488 53 V HA -0.183 3.937 4.120 0.000 0.000 0.246 53 V C 2.498 178.748 176.094 0.261 0.000 1.046 53 V CA 1.493 63.959 62.300 0.277 0.000 1.053 53 V CB -1.020 30.907 31.823 0.175 0.000 0.679 53 V HN 0.313 nan 8.190 nan 0.000 0.458 54 A N -0.079 122.851 122.820 0.183 0.000 1.898 54 A HA -0.222 4.098 4.320 0.000 0.000 0.216 54 A C 2.094 179.771 177.584 0.155 0.000 1.181 54 A CA 1.926 54.038 52.037 0.124 0.000 0.620 54 A CB -0.674 18.367 19.000 0.069 0.000 0.819 54 A HN 0.535 nan 8.150 nan 0.000 0.442 55 F N -0.484 119.525 119.950 0.098 0.000 2.102 55 F HA -0.216 4.311 4.527 0.000 0.000 0.298 55 F C 2.112 178.034 175.800 0.203 0.000 1.105 55 F CA 1.812 59.887 58.000 0.125 0.000 1.239 55 F CB -0.834 38.240 39.000 0.125 0.000 0.991 55 F HN 0.377 nan 8.300 nan 0.000 0.474 56 Y N 0.772 121.014 120.300 -0.096 0.000 2.207 56 Y HA -0.215 4.335 4.550 0.000 0.000 0.287 56 Y C 1.964 177.829 175.900 -0.058 0.000 1.156 56 Y CA 2.002 60.009 58.100 -0.155 0.000 1.182 56 Y CB -0.547 37.944 38.460 0.051 0.000 0.979 56 Y HN 0.181 nan 8.280 nan 0.000 0.521 57 L N -1.408 119.758 121.223 -0.094 0.000 2.044 57 L HA -0.180 4.160 4.340 0.000 0.000 0.205 57 L C 2.376 179.186 176.870 -0.100 0.000 1.075 57 L CA 1.063 55.831 54.840 -0.120 0.000 0.747 57 L CB -0.782 41.295 42.059 0.030 0.000 0.903 57 L HN 0.081 nan 8.230 nan 0.000 0.435 58 V N -0.754 119.121 119.914 -0.065 0.000 2.407 58 V HA -0.336 3.784 4.120 0.000 0.000 0.248 58 V C 2.230 178.319 176.094 -0.008 0.000 1.055 58 V CA 1.888 64.198 62.300 0.017 0.000 1.049 58 V CB -0.685 31.161 31.823 0.038 0.000 0.662 58 V HN 0.421 nan 8.190 nan 0.000 0.455 59 Y N 2.070 122.150 120.300 -0.366 0.000 2.114 59 Y HA -0.303 4.247 4.550 0.000 0.000 0.284 59 Y C 2.898 178.635 175.900 -0.271 0.000 1.143 59 Y CA 2.537 60.400 58.100 -0.394 0.000 1.135 59 Y CB -0.671 37.345 38.460 -0.740 0.000 0.980 59 Y HN 0.422 nan 8.280 nan 0.000 0.499 60 T N -2.380 111.965 114.554 -0.348 0.000 2.777 60 T HA -0.285 4.065 4.350 0.000 0.000 0.266 60 T C 1.699 176.255 174.700 -0.240 0.000 1.040 60 T CA 1.324 63.212 62.100 -0.353 0.000 1.141 60 T CB -1.325 67.330 68.868 -0.354 0.000 0.868 60 T HN 0.679 nan 8.240 nan 0.000 0.444 61 W N 2.476 123.621 121.300 -0.258 0.000 2.333 61 W HA 0.064 4.724 4.660 0.000 0.000 0.316 61 W C 2.547 178.972 176.519 -0.158 0.000 1.215 61 W CA 1.646 58.892 57.345 -0.166 0.000 1.278 61 W CB -0.833 28.555 29.460 -0.121 0.000 1.154 61 W HN 0.316 nan 8.180 nan 0.000 0.486 62 G N -0.568 108.182 108.800 -0.083 0.000 2.446 62 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 62 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 62 G C 1.407 176.085 174.900 -0.370 0.000 1.168 62 G CA 1.781 46.722 45.100 -0.266 0.000 0.771 62 G HN 0.318 nan 8.290 nan 0.000 0.551 63 T N 0.736 115.039 114.554 -0.418 0.000 2.708 63 T HA -0.132 4.218 4.350 0.000 0.000 0.266 63 T C 2.468 177.026 174.700 -0.238 0.000 1.037 63 T CA 1.636 63.526 62.100 -0.350 0.000 1.146 63 T CB -0.248 68.275 68.868 -0.574 0.000 0.865 63 T HN 0.357 nan 8.240 nan 0.000 0.435 64 Q N 0.235 119.842 119.800 -0.321 0.000 2.124 64 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 64 Q C 2.429 178.220 176.000 -0.349 0.000 0.977 64 Q CA 1.399 57.032 55.803 -0.283 0.000 0.850 64 Q CB -0.130 28.449 28.738 -0.264 0.000 0.901 64 Q HN 0.414 nan 8.270 nan 0.000 0.429 65 E N 0.395 120.251 120.200 -0.575 0.000 2.110 65 E HA -0.196 4.154 4.350 0.000 0.000 0.193 65 E C 1.439 177.853 176.600 -0.310 0.000 0.988 65 E CA 0.975 57.009 56.400 -0.610 0.000 0.804 65 E CB -0.270 28.714 29.700 -1.194 0.000 0.745 65 E HN 0.343 nan 8.360 nan 0.000 0.458 66 F N 1.659 121.393 119.950 -0.360 0.000 2.113 66 F HA -0.095 4.432 4.527 0.000 0.000 0.297 66 F C 1.878 177.573 175.800 -0.176 0.000 1.103 66 F CA 1.769 59.633 58.000 -0.227 0.000 1.248 66 F CB -0.204 38.680 39.000 -0.194 0.000 0.999 66 F HN 0.027 nan 8.300 nan 0.000 0.475 67 E N 0.638 120.661 120.200 -0.294 0.000 2.051 67 E HA -0.238 4.112 4.350 0.000 0.000 0.192 67 E C 2.166 178.585 176.600 -0.301 0.000 0.991 67 E CA 1.465 57.666 56.400 -0.331 0.000 0.799 67 E CB -0.549 29.050 29.700 -0.168 0.000 0.748 67 E HN 0.462 nan 8.360 nan 0.000 0.449 68 K N 1.074 121.329 120.400 -0.241 0.000 2.063 68 K HA -0.112 4.208 4.320 0.000 0.000 0.208 68 K C 2.400 178.882 176.600 -0.197 0.000 1.048 68 K CA 1.625 57.797 56.287 -0.192 0.000 0.928 68 K CB -0.183 32.214 32.500 -0.171 0.000 0.713 68 K HN 0.109 nan 8.250 nan 0.000 0.442 69 S N 0.699 116.258 115.700 -0.236 0.000 2.507 69 S HA -0.078 4.392 4.470 0.000 0.000 0.235 69 S C 1.510 175.973 174.600 -0.228 0.000 0.988 69 S CA 0.893 58.973 58.200 -0.201 0.000 0.944 69 S CB -0.020 63.077 63.200 -0.171 0.000 0.762 69 S HN 0.205 nan 8.310 nan 0.000 0.526 70 K N 0.864 121.076 120.400 -0.314 0.000 2.379 70 K HA 0.147 4.467 4.320 0.000 0.000 0.194 70 K C 0.835 177.327 176.600 -0.179 0.000 1.031 70 K CA 0.008 56.127 56.287 -0.280 0.000 1.037 70 K CB 0.277 32.534 32.500 -0.405 0.000 0.824 70 K HN 0.589 nan 8.250 nan 0.000 0.516 71 R N 0.152 120.558 120.500 -0.156 0.000 2.700 71 R HA 0.317 4.657 4.340 0.000 0.000 0.253 71 R C 0.471 176.721 176.300 -0.084 0.000 1.091 71 R CA -0.772 55.262 56.100 -0.110 0.000 1.104 71 R CB 0.619 30.858 30.300 -0.101 0.000 1.202 71 R HN -0.247 nan 8.270 nan 0.000 0.532 72 K N 0.253 120.614 120.400 -0.065 0.000 2.002 72 K HA -0.156 4.164 4.320 0.000 0.000 0.209 72 K C 0.532 177.105 176.600 -0.047 0.000 1.048 72 K CA 1.640 57.897 56.287 -0.050 0.000 0.930 72 K CB -0.151 32.325 32.500 -0.040 0.000 0.714 72 K HN 0.549 nan 8.250 nan 0.000 0.438 73 N N 1.288 119.960 118.700 -0.047 0.000 2.800 73 N HA 0.203 4.943 4.740 0.000 0.000 0.240 73 N C -2.745 172.736 175.510 -0.048 0.000 1.096 73 N CA -1.555 51.471 53.050 -0.041 0.000 0.877 73 N CB 0.974 39.442 38.487 -0.032 0.000 1.138 73 N HN -0.131 nan 8.380 nan 0.000 0.509 74 P HA 0.187 nan 4.420 nan 0.000 0.265 74 P C -0.910 176.360 177.300 -0.050 0.000 1.193 74 P CA 0.052 63.113 63.100 -0.065 0.000 0.765 74 P CB 1.148 32.807 31.700 -0.068 0.000 0.823 75 A N 0.000 122.788 122.820 -0.054 0.000 2.254 75 A HA 0.000 4.320 4.320 0.000 0.000 0.244 75 A CA 0.000 nan 52.037 nan 0.000 0.836 75 A CB 0.000 19.000 19.000 0.000 0.000 0.831 75 A HN 0.000 nan 8.150 nan 0.000 0.486