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 1byo_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEVLLGSSDG GLAFVPSDLS IASGEKITFK NNAGFPHNDL FDEDEVPAGV DATA SEQUENCE DVTKISMPEE DLLNAPGEEY SVTLTEKGTY KFYCAPHAGA GMVGKVTVN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.487 177.584 -0.162 0.000 1.274 1 A CA 0.000 51.965 52.037 -0.120 0.000 0.836 1 A CB 0.000 18.925 19.000 -0.126 0.000 0.831 2 E N 0.693 120.812 120.200 -0.135 0.000 2.210 2 E HA 0.662 5.012 4.350 -0.000 0.000 0.266 2 E C -1.637 174.888 176.600 -0.124 0.000 0.883 2 E CA -0.596 55.724 56.400 -0.132 0.000 0.761 2 E CB 1.871 31.532 29.700 -0.064 0.000 1.156 2 E HN 0.592 nan 8.360 nan 0.000 0.412 3 V N 5.008 124.827 119.914 -0.158 0.000 2.531 3 V HA 0.310 4.430 4.120 -0.000 0.000 0.301 3 V C -0.573 175.587 176.094 0.111 0.000 1.034 3 V CA -1.010 61.270 62.300 -0.032 0.000 0.865 3 V CB 1.469 33.225 31.823 -0.112 0.000 0.995 3 V HN 0.667 nan 8.190 nan 0.000 0.424 4 L N 5.191 126.495 121.223 0.136 0.000 2.326 4 L HA 0.486 4.826 4.340 -0.000 0.000 0.278 4 L C -0.054 176.898 176.870 0.136 0.000 1.092 4 L CA -0.114 54.805 54.840 0.132 0.000 0.810 4 L CB 1.186 43.297 42.059 0.085 0.000 1.153 4 L HN 0.514 nan 8.230 nan 0.000 0.439 5 L N 3.206 124.484 121.223 0.092 0.000 2.268 5 L HA 0.594 4.934 4.340 -0.000 0.000 0.289 5 L C 0.684 177.411 176.870 -0.237 0.000 1.064 5 L CA -0.327 54.405 54.840 -0.180 0.000 0.824 5 L CB 0.587 42.576 42.059 -0.117 0.000 1.202 5 L HN 0.840 nan 8.230 nan 0.000 0.433 6 G N 2.155 110.755 108.800 -0.333 0.000 2.705 6 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 6 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 6 G C -0.764 174.113 174.900 -0.038 0.000 1.285 6 G CA -0.696 44.331 45.100 -0.122 0.000 0.800 6 G HN 0.516 nan 8.290 nan 0.000 0.611 7 S N -0.258 115.415 115.700 -0.044 0.000 2.503 7 S HA 0.716 5.186 4.470 -0.000 0.000 0.301 7 S C 1.738 176.313 174.600 -0.041 0.000 1.087 7 S CA 0.665 58.848 58.200 -0.030 0.000 1.042 7 S CB 1.455 64.638 63.200 -0.029 0.000 1.043 7 S HN 2.151 nan 8.310 nan 0.000 0.489 8 S N 2.603 118.284 115.700 -0.031 0.000 2.393 8 S HA -0.265 4.205 4.470 -0.000 0.000 0.235 8 S C 1.271 175.842 174.600 -0.049 0.000 1.061 8 S CA 2.121 60.298 58.200 -0.039 0.000 1.129 8 S CB -0.922 62.265 63.200 -0.022 0.000 1.011 8 S HN 0.912 nan 8.310 nan 0.000 0.436 9 D N 1.165 121.542 120.400 -0.039 0.000 2.390 9 D HA 0.129 4.769 4.640 -0.000 0.000 0.235 9 D C 1.312 177.582 176.300 -0.050 0.000 1.040 9 D CA 0.756 54.733 54.000 -0.039 0.000 0.923 9 D CB -0.862 39.921 40.800 -0.028 0.000 0.886 9 D HN 0.883 nan 8.370 nan 0.000 0.532 10 G N -0.009 108.752 108.800 -0.065 0.000 2.132 10 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.234 10 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.234 10 G C 0.561 175.412 174.900 -0.081 0.000 0.989 10 G CA -0.177 44.875 45.100 -0.081 0.000 0.676 10 G HN 0.723 nan 8.290 nan 0.000 0.522 11 G N -0.171 108.589 108.800 -0.068 0.000 2.343 11 G HA2 0.509 4.469 3.960 -0.000 0.000 0.254 11 G HA3 0.509 4.469 3.960 -0.000 0.000 0.254 11 G C 0.317 175.158 174.900 -0.099 0.000 1.277 11 G CA -0.477 44.583 45.100 -0.067 0.000 0.909 11 G HN 0.404 nan 8.290 nan 0.000 0.502 12 L N 2.673 123.825 121.223 -0.119 0.000 2.423 12 L HA 0.530 4.870 4.340 -0.000 0.000 0.249 12 L C 0.761 177.532 176.870 -0.164 0.000 1.276 12 L CA -0.389 54.341 54.840 -0.183 0.000 1.199 12 L CB -0.958 40.969 42.059 -0.219 0.000 1.407 12 L HN 0.652 nan 8.230 nan 0.000 0.410 13 A N 0.933 123.636 122.820 -0.195 0.000 2.587 13 A HA 0.750 5.070 4.320 -0.000 0.000 0.293 13 A C -1.029 176.417 177.584 -0.230 0.000 1.087 13 A CA -0.563 51.381 52.037 -0.156 0.000 0.692 13 A CB 0.853 19.837 19.000 -0.027 0.000 1.291 13 A HN 0.118 nan 8.150 nan 0.000 0.407 14 F N 0.563 120.535 119.950 0.036 0.000 2.443 14 F HA 0.468 4.994 4.527 -0.000 0.000 0.353 14 F C 0.369 176.216 175.800 0.078 0.000 1.101 14 F CA 0.127 58.190 58.000 0.106 0.000 1.226 14 F CB 1.489 40.636 39.000 0.244 0.000 1.140 14 F HN 0.189 nan 8.300 nan 0.000 0.557 15 V N 5.251 125.310 119.914 0.241 0.000 2.349 15 V HA 0.337 4.457 4.120 -0.000 0.000 0.284 15 V C -2.125 174.045 176.094 0.127 0.000 1.014 15 V CA -1.758 60.628 62.300 0.144 0.000 0.826 15 V CB 1.235 33.106 31.823 0.080 0.000 1.009 15 V HN 0.537 nan 8.190 nan 0.000 0.431 16 P HA 0.228 nan 4.420 nan 0.000 0.276 16 P C 0.542 177.947 177.300 0.175 0.000 1.252 16 P CA -0.348 62.820 63.100 0.113 0.000 0.802 16 P CB 1.335 33.077 31.700 0.070 0.000 1.035 17 S N -1.944 113.844 115.700 0.147 0.000 2.556 17 S HA 0.113 4.583 4.470 -0.000 0.000 0.216 17 S C 0.257 174.883 174.600 0.043 0.000 0.970 17 S CA -0.076 58.220 58.200 0.161 0.000 0.912 17 S CB -0.279 63.009 63.200 0.148 0.000 0.790 17 S HN 0.551 nan 8.310 nan 0.000 0.504 18 D N 1.063 121.494 120.400 0.052 0.000 2.613 18 D HA 0.418 5.058 4.640 -0.000 0.000 0.230 18 D C -0.812 175.518 176.300 0.049 0.000 1.365 18 D CA -0.464 53.551 54.000 0.026 0.000 0.976 18 D CB 1.582 42.387 40.800 0.008 0.000 1.415 18 D HN 0.442 nan 8.370 nan 0.000 0.589 19 L N -0.168 121.094 121.223 0.065 0.000 2.341 19 L HA 0.826 5.166 4.340 -0.000 0.000 0.254 19 L C -0.842 176.058 176.870 0.049 0.000 1.040 19 L CA -0.805 54.065 54.840 0.049 0.000 0.837 19 L CB 2.187 44.270 42.059 0.039 0.000 1.425 19 L HN 0.058 nan 8.230 nan 0.000 0.414 20 S N 1.162 116.879 115.700 0.029 0.000 2.519 20 S HA 0.810 5.280 4.470 -0.000 0.000 0.309 20 S C -0.505 174.099 174.600 0.006 0.000 1.100 20 S CA -0.579 57.637 58.200 0.026 0.000 1.059 20 S CB 1.216 64.430 63.200 0.023 0.000 1.008 20 S HN 0.644 nan 8.310 nan 0.000 0.478 21 I N 0.116 120.686 120.570 0.001 0.000 3.206 21 I HA 0.993 5.163 4.170 -0.000 0.000 0.313 21 I C -0.308 175.802 176.117 -0.010 0.000 1.103 21 I CA -1.554 59.734 61.300 -0.020 0.000 0.985 21 I CB 1.651 39.621 38.000 -0.050 0.000 1.240 21 I HN 0.551 nan 8.210 nan 0.000 0.464 22 A N 1.787 124.596 122.820 -0.018 0.000 2.310 22 A HA 0.544 4.864 4.320 -0.000 0.000 0.299 22 A C 0.207 177.781 177.584 -0.016 0.000 1.147 22 A CA -0.409 51.622 52.037 -0.010 0.000 0.818 22 A CB 0.819 19.811 19.000 -0.013 0.000 1.096 22 A HN 0.774 nan 8.150 nan 0.000 0.495 23 S N 0.619 116.318 115.700 -0.002 0.000 2.593 23 S HA 0.340 4.810 4.470 -0.000 0.000 0.300 23 S C 1.557 176.146 174.600 -0.018 0.000 1.267 23 S CA 1.595 59.794 58.200 -0.003 0.000 1.065 23 S CB -0.265 62.941 63.200 0.010 0.000 0.807 23 S HN 2.445 nan 8.310 nan 0.000 0.499 24 G N 2.989 111.771 108.800 -0.030 0.000 2.205 24 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.261 24 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.261 24 G C -0.023 174.847 174.900 -0.050 0.000 0.980 24 G CA 0.457 45.535 45.100 -0.037 0.000 0.632 24 G HN 0.825 nan 8.290 nan 0.000 0.533 25 E N 0.597 120.763 120.200 -0.056 0.000 2.354 25 E HA 0.496 4.846 4.350 -0.000 0.000 0.269 25 E C 0.426 176.972 176.600 -0.091 0.000 1.036 25 E CA -0.468 55.892 56.400 -0.067 0.000 0.876 25 E CB 0.393 30.055 29.700 -0.063 0.000 1.009 25 E HN 0.317 nan 8.360 nan 0.000 0.416 26 K N 3.904 124.247 120.400 -0.095 0.000 2.143 26 K HA 0.338 4.658 4.320 -0.000 0.000 0.272 26 K C -0.959 175.550 176.600 -0.152 0.000 1.001 26 K CA -0.356 55.860 56.287 -0.119 0.000 0.915 26 K CB 0.740 33.176 32.500 -0.106 0.000 1.047 26 K HN 0.439 nan 8.250 nan 0.000 0.458 27 I N 3.521 123.973 120.570 -0.196 0.000 2.362 27 I HA 0.195 4.365 4.170 -0.000 0.000 0.289 27 I C -0.584 175.334 176.117 -0.332 0.000 0.994 27 I CA -0.725 60.386 61.300 -0.315 0.000 1.158 27 I CB 2.092 39.832 38.000 -0.433 0.000 1.315 27 I HN 0.594 nan 8.210 nan 0.000 0.451 28 T N 6.371 120.741 114.554 -0.307 0.000 2.749 28 T HA 0.445 4.795 4.350 -0.000 0.000 0.287 28 T C -0.422 174.142 174.700 -0.227 0.000 0.970 28 T CA -0.229 61.758 62.100 -0.188 0.000 0.980 28 T CB 0.262 69.073 68.868 -0.094 0.000 0.924 28 T HN 0.108 nan 8.240 nan 0.000 0.456 29 F N 3.397 123.364 119.950 0.028 0.000 2.350 29 F HA 0.350 4.877 4.527 -0.000 0.000 0.365 29 F C 1.060 176.921 175.800 0.102 0.000 1.122 29 F CA -0.771 57.285 58.000 0.094 0.000 1.139 29 F CB 0.740 39.835 39.000 0.158 0.000 1.220 29 F HN 0.175 nan 8.300 nan 0.000 0.499 30 K N 2.488 123.022 120.400 0.223 0.000 2.240 30 K HA 0.191 4.511 4.320 -0.000 0.000 0.271 30 K C -0.356 176.357 176.600 0.188 0.000 1.018 30 K CA -0.975 55.410 56.287 0.162 0.000 0.874 30 K CB 1.022 33.583 32.500 0.102 0.000 1.098 30 K HN 0.379 nan 8.250 nan 0.000 0.458 31 N N 2.130 120.931 118.700 0.169 0.000 2.447 31 N HA -0.069 4.671 4.740 -0.000 0.000 0.263 31 N C 0.200 175.909 175.510 0.332 0.000 1.226 31 N CA 0.619 53.802 53.050 0.223 0.000 0.906 31 N CB 0.580 39.056 38.487 -0.018 0.000 1.060 31 N HN 0.592 nan 8.380 nan 0.000 0.468 32 N N 2.038 121.024 118.700 0.476 0.000 2.804 32 N HA 0.415 5.155 4.740 -0.000 0.000 0.250 32 N C -1.331 174.331 175.510 0.253 0.000 1.024 32 N CA 0.470 53.709 53.050 0.315 0.000 0.995 32 N CB 0.506 39.090 38.487 0.162 0.000 1.690 32 N HN 0.520 nan 8.380 nan 0.000 0.515 33 A N -1.827 121.068 122.820 0.126 0.000 2.601 33 A HA 0.574 4.894 4.320 -0.000 0.000 0.291 33 A C -0.065 177.393 177.584 -0.210 0.000 1.075 33 A CA -0.216 51.636 52.037 -0.308 0.000 0.671 33 A CB 0.546 19.448 19.000 -0.164 0.000 1.277 33 A HN 0.889 nan 8.150 nan 0.000 0.417 34 G N -0.167 108.368 108.800 -0.441 0.000 2.256 34 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.272 34 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.272 34 G C -0.141 174.590 174.900 -0.281 0.000 1.076 34 G CA 0.303 45.250 45.100 -0.255 0.000 0.882 34 G HN 1.250 nan 8.290 nan 0.000 0.497 35 F N 0.513 120.343 119.950 -0.199 0.000 2.539 35 F HA 0.445 4.972 4.527 0.000 0.000 0.340 35 F C -0.343 175.346 175.800 -0.185 0.000 1.185 35 F CA -2.065 55.754 58.000 -0.302 0.000 1.333 35 F CB -0.380 38.552 39.000 -0.115 0.000 1.152 35 F HN 0.111 nan 8.300 nan 0.000 0.602 36 P HA 0.338 nan 4.420 nan 0.000 0.283 36 P C -0.997 176.161 177.300 -0.237 0.000 1.271 36 P CA -0.228 62.837 63.100 -0.059 0.000 0.841 36 P CB 1.625 33.296 31.700 -0.047 0.000 1.122 37 H N 0.187 119.327 119.070 0.117 0.000 2.907 37 H HA 0.493 5.049 4.556 -0.000 0.000 0.361 37 H C 0.018 175.332 175.328 -0.023 0.000 1.194 37 H CA -0.293 55.799 56.048 0.073 0.000 1.152 37 H CB 2.137 31.950 29.762 0.086 0.000 1.867 37 H HN 0.569 nan 8.280 nan 0.000 0.561 38 N N -0.259 118.501 118.700 0.100 0.000 3.039 38 N HA 0.155 4.895 4.740 -0.000 0.000 0.257 38 N C -1.623 173.811 175.510 -0.128 0.000 1.497 38 N CA -0.700 52.313 53.050 -0.061 0.000 0.861 38 N CB 1.676 40.091 38.487 -0.120 0.000 1.479 38 N HN 0.440 nan 8.380 nan 0.000 0.547 39 D N 0.367 120.568 120.400 -0.332 0.000 2.505 39 D HA 0.360 5.000 4.640 -0.000 0.000 0.250 39 D C -1.263 174.755 176.300 -0.469 0.000 1.164 39 D CA -0.275 53.431 54.000 -0.491 0.000 0.870 39 D CB 1.105 41.455 40.800 -0.750 0.000 1.160 39 D HN 0.283 nan 8.370 nan 0.000 0.549 40 L N 4.469 125.391 121.223 -0.501 0.000 2.406 40 L HA 0.421 4.761 4.340 -0.000 0.000 0.270 40 L C -0.885 175.714 176.870 -0.452 0.000 0.982 40 L CA -0.513 54.018 54.840 -0.516 0.000 0.843 40 L CB 1.229 42.650 42.059 -1.062 0.000 1.225 40 L HN 0.298 nan 8.230 nan 0.000 0.412 41 F N 2.389 122.282 119.950 -0.095 0.000 2.396 41 F HA 0.215 4.742 4.527 -0.000 0.000 0.343 41 F C 1.079 176.949 175.800 0.118 0.000 1.104 41 F CA -0.171 57.881 58.000 0.086 0.000 1.161 41 F CB 0.815 39.906 39.000 0.151 0.000 1.146 41 F HN 0.372 nan 8.300 nan 0.000 0.522 42 D N 3.225 123.823 120.400 0.330 0.000 2.317 42 D HA 0.007 4.647 4.640 -0.000 0.000 0.252 42 D C 1.096 177.528 176.300 0.219 0.000 1.174 42 D CA -0.051 54.126 54.000 0.295 0.000 0.866 42 D CB 0.903 41.861 40.800 0.264 0.000 1.127 42 D HN 0.805 nan 8.370 nan 0.000 0.467 43 E N 2.759 123.062 120.200 0.171 0.000 2.209 43 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 43 E C 0.278 176.925 176.600 0.078 0.000 0.993 43 E CA 1.150 57.618 56.400 0.114 0.000 0.819 43 E CB 0.138 29.891 29.700 0.089 0.000 0.745 43 E HN 0.391 nan 8.360 nan 0.000 0.477 44 D N 1.141 121.587 120.400 0.077 0.000 2.213 44 D HA -0.043 4.597 4.640 -0.000 0.000 0.205 44 D C 0.308 176.632 176.300 0.041 0.000 0.961 44 D CA 0.812 54.840 54.000 0.047 0.000 0.853 44 D CB 0.075 40.898 40.800 0.038 0.000 0.967 44 D HN 0.354 nan 8.370 nan 0.000 0.496 45 E N 0.904 121.143 120.200 0.066 0.000 2.698 45 E HA 0.240 4.590 4.350 -0.000 0.000 0.242 45 E C -0.427 176.212 176.600 0.066 0.000 1.243 45 E CA -0.322 56.114 56.400 0.060 0.000 1.483 45 E CB 0.895 30.639 29.700 0.074 0.000 1.495 45 E HN 0.010 nan 8.360 nan 0.000 0.440 46 V N -2.602 117.304 119.914 -0.013 0.000 3.130 46 V HA 0.653 4.773 4.120 -0.000 0.000 0.310 46 V C -2.638 173.314 176.094 -0.237 0.000 1.158 46 V CA -3.075 59.116 62.300 -0.181 0.000 1.029 46 V CB 1.311 33.047 31.823 -0.146 0.000 1.057 46 V HN -0.000 nan 8.190 nan 0.000 0.436 47 P HA 0.299 nan 4.420 nan 0.000 0.269 47 P C -0.101 177.109 177.300 -0.150 0.000 1.217 47 P CA 0.266 63.219 63.100 -0.245 0.000 0.783 47 P CB 0.161 31.689 31.700 -0.287 0.000 0.898 48 A N 1.619 124.385 122.820 -0.089 0.000 2.548 48 A HA 0.394 4.714 4.320 -0.000 0.000 0.247 48 A C 1.475 179.029 177.584 -0.051 0.000 1.067 48 A CA 0.713 52.717 52.037 -0.055 0.000 0.757 48 A CB -1.505 17.474 19.000 -0.036 0.000 0.996 48 A HN 0.934 nan 8.150 nan 0.000 0.504 49 G N 1.170 109.947 108.800 -0.038 0.000 2.159 49 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.256 49 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.256 49 G C 0.173 175.055 174.900 -0.030 0.000 0.977 49 G CA 0.123 45.207 45.100 -0.027 0.000 0.652 49 G HN 1.364 nan 8.290 nan 0.000 0.531 50 V N 1.066 120.950 119.914 -0.050 0.000 2.465 50 V HA 0.482 4.602 4.120 -0.000 0.000 0.279 50 V C 0.112 176.195 176.094 -0.018 0.000 1.045 50 V CA -0.191 62.083 62.300 -0.044 0.000 0.938 50 V CB 1.781 33.547 31.823 -0.095 0.000 0.986 50 V HN 0.332 nan 8.190 nan 0.000 0.467 51 D N 3.612 124.009 120.400 -0.006 0.000 2.428 51 D HA 0.209 4.849 4.640 -0.000 0.000 0.221 51 D C 0.981 177.291 176.300 0.017 0.000 1.123 51 D CA -0.283 53.722 54.000 0.008 0.000 0.869 51 D CB 1.582 42.385 40.800 0.006 0.000 1.032 51 D HN 0.321 nan 8.370 nan 0.000 0.506 52 V N 2.151 122.091 119.914 0.042 0.000 2.392 52 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 52 V C 2.025 178.160 176.094 0.067 0.000 1.059 52 V CA 1.963 64.309 62.300 0.077 0.000 1.051 52 V CB -1.406 30.506 31.823 0.148 0.000 0.658 52 V HN 0.509 nan 8.190 nan 0.000 0.455 53 T N 0.281 114.867 114.554 0.053 0.000 2.684 53 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 53 T C 1.852 176.575 174.700 0.039 0.000 1.032 53 T CA 2.414 64.539 62.100 0.042 0.000 1.155 53 T CB -0.361 68.526 68.868 0.031 0.000 0.857 53 T HN 0.569 nan 8.240 nan 0.000 0.457 54 K N 0.716 121.132 120.400 0.026 0.000 2.243 54 K HA 0.154 4.474 4.320 -0.000 0.000 0.201 54 K C 2.089 178.703 176.600 0.024 0.000 1.051 54 K CA 0.744 57.043 56.287 0.020 0.000 0.970 54 K CB -0.075 32.426 32.500 0.003 0.000 0.755 54 K HN 0.611 nan 8.250 nan 0.000 0.465 55 I N -2.774 117.798 120.570 0.003 0.000 4.139 55 I HA 0.166 4.336 4.170 -0.000 0.000 0.335 55 I C 0.174 176.382 176.117 0.151 0.000 1.327 55 I CA -0.296 60.980 61.300 -0.041 0.000 1.112 55 I CB 0.488 38.284 38.000 -0.339 0.000 1.058 55 I HN -0.273 nan 8.210 nan 0.000 0.396 56 S N 1.545 117.356 115.700 0.185 0.000 2.687 56 S HA 0.593 5.063 4.470 -0.000 0.000 0.283 56 S C -0.125 174.468 174.600 -0.012 0.000 1.170 56 S CA -0.588 57.720 58.200 0.180 0.000 1.008 56 S CB 1.666 64.941 63.200 0.124 0.000 1.026 56 S HN 0.149 nan 8.310 nan 0.000 0.541 57 M N 2.663 122.065 119.600 -0.329 0.000 2.235 57 M HA 0.279 4.759 4.480 -0.000 0.000 0.351 57 M C -2.314 173.882 176.300 -0.173 0.000 1.178 57 M CA -1.938 53.141 55.300 -0.369 0.000 1.143 57 M CB 0.214 32.464 32.600 -0.584 0.000 1.530 57 M HN 0.304 nan 8.290 nan 0.000 0.461 58 P HA -0.065 nan 4.420 nan 0.000 0.265 58 P C 0.058 177.311 177.300 -0.077 0.000 1.187 58 P CA 0.274 63.338 63.100 -0.060 0.000 0.766 58 P CB 0.380 32.057 31.700 -0.039 0.000 0.820 59 E N 2.108 122.279 120.200 -0.049 0.000 2.219 59 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 59 E C 1.474 178.050 176.600 -0.039 0.000 0.998 59 E CA 1.139 57.515 56.400 -0.040 0.000 0.818 59 E CB 0.195 29.901 29.700 0.010 0.000 0.741 59 E HN 0.627 nan 8.360 nan 0.000 0.477 60 E N 0.892 121.072 120.200 -0.034 0.000 2.435 60 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 60 E C -0.254 176.320 176.600 -0.044 0.000 1.029 60 E CA 0.313 56.694 56.400 -0.032 0.000 0.865 60 E CB 0.017 29.705 29.700 -0.020 0.000 0.833 60 E HN 0.002 nan 8.360 nan 0.000 0.510 61 D N 1.360 121.724 120.400 -0.061 0.000 2.304 61 D HA 0.382 5.022 4.640 -0.000 0.000 0.250 61 D C -0.416 175.839 176.300 -0.076 0.000 1.107 61 D CA -0.045 53.915 54.000 -0.066 0.000 0.885 61 D CB 1.240 41.992 40.800 -0.079 0.000 1.192 61 D HN 0.079 nan 8.370 nan 0.000 0.436 62 L N 1.733 122.919 121.223 -0.063 0.000 2.370 62 L HA 0.459 4.799 4.340 -0.000 0.000 0.266 62 L C -0.538 176.293 176.870 -0.066 0.000 1.002 62 L CA -0.957 53.845 54.840 -0.063 0.000 0.818 62 L CB 1.731 43.755 42.059 -0.058 0.000 1.325 62 L HN 0.103 nan 8.230 nan 0.000 0.418 63 L N 2.874 124.058 121.223 -0.066 0.000 2.262 63 L HA 0.389 4.729 4.340 -0.000 0.000 0.288 63 L C 0.511 177.258 176.870 -0.206 0.000 1.035 63 L CA -0.297 54.479 54.840 -0.106 0.000 0.820 63 L CB 0.812 42.834 42.059 -0.062 0.000 1.204 63 L HN 0.640 nan 8.230 nan 0.000 0.424 64 N N 2.025 120.580 118.700 -0.241 0.000 2.250 64 N HA 0.209 4.949 4.740 -0.000 0.000 0.190 64 N C 0.179 175.387 175.510 -0.504 0.000 1.116 64 N CA 0.121 53.019 53.050 -0.252 0.000 0.881 64 N CB 1.624 40.055 38.487 -0.093 0.000 1.006 64 N HN 0.605 nan 8.380 nan 0.000 0.491 65 A N 1.441 123.909 122.820 -0.587 0.000 2.515 65 A HA 0.651 4.971 4.320 -0.000 0.000 0.296 65 A C -2.692 174.586 177.584 -0.511 0.000 1.094 65 A CA -1.484 50.252 52.037 -0.502 0.000 0.718 65 A CB 1.579 20.480 19.000 -0.166 0.000 1.307 65 A HN -0.199 nan 8.150 nan 0.000 0.408 66 P HA 0.338 nan 4.420 nan 0.000 0.269 66 P C 0.974 178.259 177.300 -0.025 0.000 1.215 66 P CA 1.649 64.745 63.100 -0.007 0.000 0.780 66 P CB 0.928 32.725 31.700 0.161 0.000 0.898 67 G N 1.045 109.850 108.800 0.007 0.000 2.299 67 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.237 67 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.237 67 G C -0.000 174.898 174.900 -0.003 0.000 1.027 67 G CA -0.126 44.978 45.100 0.007 0.000 0.619 67 G HN 0.591 nan 8.290 nan 0.000 0.513 68 E N 1.916 122.093 120.200 -0.039 0.000 2.338 68 E HA 0.496 4.846 4.350 -0.000 0.000 0.272 68 E C 0.428 177.043 176.600 0.025 0.000 1.029 68 E CA 0.535 56.919 56.400 -0.026 0.000 0.872 68 E CB 0.451 30.101 29.700 -0.083 0.000 1.015 68 E HN 0.750 nan 8.360 nan 0.000 0.417 69 E N 2.026 122.268 120.200 0.070 0.000 2.458 69 E HA 0.395 4.744 4.350 -0.000 0.000 0.278 69 E C -1.495 175.234 176.600 0.216 0.000 1.004 69 E CA -1.008 55.474 56.400 0.136 0.000 0.823 69 E CB 1.356 31.119 29.700 0.104 0.000 1.396 69 E HN 0.405 nan 8.360 nan 0.000 0.463 70 Y N 0.524 120.898 120.300 0.123 0.000 2.373 70 Y HA 0.491 5.041 4.550 -0.000 0.000 0.336 70 Y C -1.499 174.516 175.900 0.192 0.000 0.979 70 Y CA -0.531 57.645 58.100 0.127 0.000 1.080 70 Y CB 2.340 40.856 38.460 0.093 0.000 1.190 70 Y HN 0.572 nan 8.280 nan 0.000 0.446 71 S N 4.862 120.297 115.700 -0.442 0.000 2.482 71 S HA 0.828 5.298 4.470 -0.000 0.000 0.303 71 S C -1.171 173.093 174.600 -0.561 0.000 1.091 71 S CA -0.640 57.347 58.200 -0.354 0.000 1.057 71 S CB 1.421 64.505 63.200 -0.194 0.000 1.031 71 S HN 0.707 nan 8.310 nan 0.000 0.485 72 V N 0.226 119.942 119.914 -0.329 0.000 2.971 72 V HA 0.768 4.888 4.120 -0.000 0.000 0.309 72 V C -0.603 175.393 176.094 -0.163 0.000 1.130 72 V CA -0.700 61.451 62.300 -0.248 0.000 0.964 72 V CB 1.771 33.508 31.823 -0.145 0.000 1.029 72 V HN 0.668 nan 8.190 nan 0.000 0.427 73 T N 5.028 119.496 114.554 -0.145 0.000 2.772 73 T HA 0.659 5.009 4.350 -0.000 0.000 0.288 73 T C -0.364 174.259 174.700 -0.128 0.000 0.994 73 T CA -0.241 61.785 62.100 -0.123 0.000 0.951 73 T CB 0.796 69.608 68.868 -0.094 0.000 0.933 73 T HN 0.618 nan 8.240 nan 0.000 0.447 74 L N 3.232 124.365 121.223 -0.150 0.000 2.307 74 L HA 0.485 4.825 4.340 -0.000 0.000 0.282 74 L C 1.573 178.403 176.870 -0.068 0.000 1.051 74 L CA -0.562 54.180 54.840 -0.162 0.000 0.804 74 L CB 1.606 43.455 42.059 -0.351 0.000 1.197 74 L HN 0.815 nan 8.230 nan 0.000 0.431 75 T N -2.431 112.122 114.554 -0.002 0.000 3.028 75 T HA 0.078 4.428 4.350 -0.000 0.000 0.250 75 T C 0.590 175.325 174.700 0.060 0.000 0.979 75 T CA -0.323 61.786 62.100 0.017 0.000 1.004 75 T CB 0.084 68.954 68.868 0.003 0.000 1.120 75 T HN 0.396 nan 8.240 nan 0.000 0.482 76 E N 2.184 122.449 120.200 0.109 0.000 2.351 76 E HA 0.263 4.613 4.350 -0.000 0.000 0.266 76 E C -0.608 176.098 176.600 0.177 0.000 1.031 76 E CA -0.104 56.364 56.400 0.113 0.000 0.911 76 E CB 0.461 30.212 29.700 0.086 0.000 0.986 76 E HN 0.377 nan 8.360 nan 0.000 0.446 77 K N 2.027 122.493 120.400 0.110 0.000 2.258 77 K HA 0.555 4.875 4.320 -0.000 0.000 0.264 77 K C 0.344 177.018 176.600 0.124 0.000 1.007 77 K CA 0.374 56.736 56.287 0.124 0.000 0.941 77 K CB 1.155 33.697 32.500 0.070 0.000 0.966 77 K HN 0.723 nan 8.250 nan 0.000 0.480 78 G N -0.069 108.827 108.800 0.161 0.000 2.293 78 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.282 78 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.282 78 G C -1.172 173.855 174.900 0.212 0.000 1.299 78 G CA -0.552 44.614 45.100 0.111 0.000 1.018 78 G HN 0.698 nan 8.290 nan 0.000 0.478 79 T N -1.682 112.944 114.554 0.121 0.000 2.797 79 T HA 0.737 5.087 4.350 -0.000 0.000 0.279 79 T C -1.158 173.670 174.700 0.212 0.000 0.991 79 T CA -0.560 61.667 62.100 0.211 0.000 0.979 79 T CB 1.608 70.546 68.868 0.116 0.000 0.943 79 T HN 0.897 nan 8.240 nan 0.000 0.444 80 Y N 0.770 121.173 120.300 0.171 0.000 2.462 80 Y HA 0.682 5.232 4.550 -0.000 0.000 0.346 80 Y C 0.162 176.201 175.900 0.232 0.000 0.976 80 Y CA -1.755 56.508 58.100 0.273 0.000 1.044 80 Y CB 2.061 40.803 38.460 0.470 0.000 1.230 80 Y HN 0.741 nan 8.280 nan 0.000 0.455 81 K N 3.501 124.107 120.400 0.343 0.000 2.244 81 K HA 0.708 5.028 4.320 -0.000 0.000 0.260 81 K C -1.583 175.055 176.600 0.064 0.000 0.951 81 K CA -0.487 55.846 56.287 0.078 0.000 0.826 81 K CB 0.952 33.485 32.500 0.055 0.000 1.108 81 K HN 0.553 nan 8.250 nan 0.000 0.433 82 F N 1.783 121.602 119.950 -0.217 0.000 2.640 82 F HA 0.712 5.239 4.527 0.000 0.000 0.324 82 F C -1.274 174.430 175.800 -0.161 0.000 1.077 82 F CA -1.205 56.509 58.000 -0.478 0.000 0.965 82 F CB 0.839 39.115 39.000 -1.208 0.000 1.351 82 F HN 0.504 nan 8.300 nan 0.000 0.487 83 Y N -0.814 119.524 120.300 0.063 0.000 2.638 83 Y HA 0.585 5.135 4.550 0.000 0.000 0.335 83 Y C -1.505 174.572 175.900 0.294 0.000 1.155 83 Y CA -2.336 55.890 58.100 0.210 0.000 1.046 83 Y CB 0.796 39.309 38.460 0.087 0.000 1.303 83 Y HN 1.061 nan 8.280 nan 0.000 0.460 84 C N 3.321 122.898 119.300 0.463 0.000 2.265 84 C HA 0.773 5.233 4.460 -0.000 0.000 0.332 84 C C 1.651 176.815 174.990 0.290 0.000 1.248 84 C CA 0.294 59.455 59.018 0.239 0.000 1.727 84 C CB -0.723 27.103 27.740 0.144 0.000 2.348 84 C HN 1.159 nan 8.230 nan 0.000 0.519 85 A N 7.904 130.836 122.820 0.185 0.000 1.859 85 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 85 A C 0.204 177.845 177.584 0.096 0.000 1.209 85 A CA 2.290 54.471 52.037 0.239 0.000 0.639 85 A CB -1.830 17.246 19.000 0.127 0.000 0.835 85 A HN 0.843 nan 8.150 nan 0.000 0.450 86 P HA -0.125 nan 4.420 nan 0.000 0.225 86 P C 0.214 177.325 177.300 -0.315 0.000 1.148 86 P CA 1.604 64.563 63.100 -0.235 0.000 0.779 86 P CB -0.339 31.119 31.700 -0.404 0.000 0.780 87 H N -1.837 117.290 119.070 0.095 0.000 2.893 87 H HA 0.424 4.980 4.556 -0.000 0.000 0.270 87 H C 1.948 177.321 175.328 0.074 0.000 1.095 87 H CA 0.184 56.277 56.048 0.076 0.000 1.186 87 H CB 0.348 30.162 29.762 0.087 0.000 1.562 87 H HN 0.013 nan 8.280 nan 0.000 0.536 88 A N 0.781 123.709 122.820 0.179 0.000 1.917 88 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 88 A C 2.569 180.183 177.584 0.049 0.000 1.182 88 A CA 1.816 53.922 52.037 0.116 0.000 0.633 88 A CB -1.166 17.836 19.000 0.004 0.000 0.819 88 A HN 0.516 nan 8.150 nan 0.000 0.448 89 G N -0.994 107.828 108.800 0.035 0.000 2.448 89 G HA2 0.083 4.043 3.960 -0.000 0.000 0.219 89 G HA3 0.083 4.043 3.960 -0.000 0.000 0.219 89 G C 1.379 176.301 174.900 0.037 0.000 1.127 89 G CA 1.121 46.233 45.100 0.019 0.000 0.766 89 G HN 0.910 nan 8.290 nan 0.000 0.552 90 A N -0.426 122.438 122.820 0.072 0.000 2.251 90 A HA 0.493 4.813 4.320 -0.000 0.000 0.209 90 A C 1.847 179.457 177.584 0.043 0.000 1.187 90 A CA 1.160 53.233 52.037 0.059 0.000 0.823 90 A CB -0.369 18.679 19.000 0.080 0.000 0.846 90 A HN 1.539 nan 8.150 nan 0.000 0.486 91 G N -1.294 107.537 108.800 0.051 0.000 2.132 91 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.228 91 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.228 91 G C 0.223 175.164 174.900 0.069 0.000 1.000 91 G CA 0.249 45.377 45.100 0.046 0.000 0.693 91 G HN 0.545 nan 8.290 nan 0.000 0.515 92 M N 1.579 121.236 119.600 0.095 0.000 3.213 92 M HA 0.523 5.003 4.480 -0.000 0.000 0.275 92 M C -0.355 176.123 176.300 0.297 0.000 1.424 92 M CA -0.024 55.325 55.300 0.081 0.000 1.561 92 M CB 0.108 32.692 32.600 -0.026 0.000 1.109 92 M HN -0.019 nan 8.290 nan 0.000 0.552 93 V N 1.886 121.986 119.914 0.310 0.000 2.769 93 V HA 0.943 5.063 4.120 -0.000 0.000 0.312 93 V C 0.293 176.424 176.094 0.062 0.000 1.061 93 V CA -0.709 61.732 62.300 0.234 0.000 0.931 93 V CB 2.096 33.966 31.823 0.079 0.000 1.010 93 V HN 0.747 nan 8.190 nan 0.000 0.433 94 G N 2.198 110.682 108.800 -0.527 0.000 2.708 94 G HA2 0.761 4.721 3.960 -0.000 0.000 0.289 94 G HA3 0.761 4.721 3.960 -0.000 0.000 0.289 94 G C -1.689 172.457 174.900 -1.257 0.000 1.416 94 G CA -0.705 43.792 45.100 -1.004 0.000 0.829 94 G HN 0.720 nan 8.290 nan 0.000 0.480 95 K N -0.991 118.933 120.400 -0.793 0.000 2.523 95 K HA 0.653 4.973 4.320 -0.000 0.000 0.257 95 K C -2.093 174.530 176.600 0.038 0.000 0.932 95 K CA -0.729 55.367 56.287 -0.319 0.000 0.812 95 K CB 2.913 35.329 32.500 -0.139 0.000 1.326 95 K HN 0.680 nan 8.250 nan 0.000 0.433 96 V N 2.429 122.492 119.914 0.248 0.000 2.789 96 V HA 0.600 4.720 4.120 -0.000 0.000 0.311 96 V C -1.492 174.734 176.094 0.219 0.000 1.073 96 V CA -0.175 62.273 62.300 0.246 0.000 0.921 96 V CB 2.303 34.293 31.823 0.278 0.000 1.009 96 V HN 0.903 nan 8.190 nan 0.000 0.426 97 T N 5.783 120.425 114.554 0.146 0.000 2.791 97 T HA 0.516 4.866 4.350 -0.000 0.000 0.288 97 T C -0.638 174.129 174.700 0.111 0.000 0.999 97 T CA -0.244 61.945 62.100 0.149 0.000 0.952 97 T CB 1.252 70.180 68.868 0.101 0.000 0.938 97 T HN 0.546 nan 8.240 nan 0.000 0.444 98 V N 5.266 125.271 119.914 0.153 0.000 2.383 98 V HA 0.379 4.499 4.120 -0.000 0.000 0.275 98 V C 0.174 176.319 176.094 0.084 0.000 1.036 98 V CA -0.825 61.531 62.300 0.093 0.000 0.889 98 V CB 0.890 32.779 31.823 0.110 0.000 0.985 98 V HN 0.794 nan 8.190 nan 0.000 0.459 99 N N 0.000 118.729 118.700 0.049 0.000 1.763 99 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 99 N CA 0.000 53.073 53.050 0.039 0.000 0.885 99 N CB 0.000 38.504 38.487 0.028 0.000 1.341 99 N HN 0.000 nan 8.380 nan 0.000 0.667