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 3die_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHMAIVKVTD ADFDSKVESG VQLVDFWATA CGPCKMIAPV LEELAADYEG DATA SEQUENCE KADILKLDVD ENPSTAAKYE VMSIPTLIVF KDGQPVDKVV GFQPKENLAE DATA SEQUENCE VLDKHL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.621 174.600 0.034 0.000 1.055 -1 S CA 0.000 58.246 58.200 0.077 0.000 1.107 -1 S CB 0.000 63.284 63.200 0.141 0.000 0.593 0 H N 0.861 119.920 119.070 -0.019 0.000 2.717 0 H HA 0.798 5.356 4.556 0.004 0.000 0.366 0 H C -0.837 174.477 175.328 -0.024 0.000 1.132 0 H CA 0.006 56.041 56.048 -0.023 0.000 1.180 0 H CB 1.850 31.596 29.762 -0.026 0.000 1.678 0 H HN 0.340 nan 8.280 nan 0.000 0.537 1 M N 1.479 121.124 119.600 0.075 0.000 2.518 1 M HA 0.826 5.308 4.480 0.003 0.000 0.300 1 M C -0.926 175.387 176.300 0.022 0.000 1.175 1 M CA -0.812 54.509 55.300 0.035 0.000 0.890 1 M CB 1.538 34.140 32.600 0.004 0.000 1.710 1 M HN 0.892 nan 8.290 nan 0.000 0.453 2 A N 3.498 126.323 122.820 0.008 0.000 2.425 2 A HA 0.655 4.977 4.320 0.003 0.000 0.249 2 A C -0.053 177.518 177.584 -0.022 0.000 1.084 2 A CA -0.400 51.633 52.037 -0.008 0.000 0.781 2 A CB -0.209 18.784 19.000 -0.011 0.000 1.019 2 A HN 1.002 nan 8.150 nan 0.000 0.490 3 I N 1.395 121.941 120.570 -0.040 0.000 2.496 3 I HA 0.318 4.490 4.170 0.003 0.000 0.285 3 I C 0.659 176.754 176.117 -0.038 0.000 1.080 3 I CA -0.126 61.144 61.300 -0.050 0.000 1.404 3 I CB 0.958 38.908 38.000 -0.085 0.000 1.403 3 I HN 0.578 nan 8.210 nan 0.000 0.539 4 V N 6.950 126.846 119.914 -0.031 0.000 2.488 4 V HA 0.213 4.335 4.120 0.003 0.000 0.277 4 V C 0.341 176.432 176.094 -0.006 0.000 1.046 4 V CA -0.377 61.912 62.300 -0.020 0.000 0.986 4 V CB 0.762 32.568 31.823 -0.028 0.000 0.989 4 V HN 0.757 nan 8.190 nan 0.000 0.475 5 K N 4.207 124.617 120.400 0.016 0.000 2.298 5 K HA 0.641 4.962 4.320 0.003 0.000 0.280 5 K C -0.574 176.050 176.600 0.041 0.000 1.032 5 K CA -0.025 56.293 56.287 0.052 0.000 0.958 5 K CB 1.293 33.834 32.500 0.068 0.000 0.978 5 K HN 0.923 nan 8.250 nan 0.000 0.472 6 V N 0.148 120.098 119.914 0.061 0.000 2.914 6 V HA 0.678 4.800 4.120 0.003 0.000 0.314 6 V C -0.369 175.791 176.094 0.110 0.000 1.084 6 V CA -0.746 61.599 62.300 0.075 0.000 0.963 6 V CB 1.461 33.321 31.823 0.063 0.000 1.025 6 V HN 0.957 nan 8.190 nan 0.000 0.432 7 T N -1.901 112.725 114.554 0.120 0.000 2.864 7 T HA 0.461 4.813 4.350 0.003 0.000 0.289 7 T C 0.324 175.095 174.700 0.118 0.000 1.082 7 T CA -0.260 61.895 62.100 0.092 0.000 1.009 7 T CB 1.805 70.706 68.868 0.055 0.000 1.234 7 T HN 0.564 nan 8.240 nan 0.000 0.526 8 D N 0.666 121.098 120.400 0.055 0.000 2.158 8 D HA -0.104 4.538 4.640 0.003 0.000 0.197 8 D C 2.242 178.586 176.300 0.074 0.000 0.995 8 D CA 1.873 55.898 54.000 0.042 0.000 0.846 8 D CB -0.622 40.179 40.800 0.002 0.000 0.941 8 D HN 0.751 nan 8.370 nan 0.000 0.456 9 A N 0.916 123.773 122.820 0.061 0.000 2.015 9 A HA -0.151 4.171 4.320 0.003 0.000 0.219 9 A C 1.321 178.946 177.584 0.068 0.000 1.163 9 A CA 1.907 53.976 52.037 0.054 0.000 0.646 9 A CB -0.062 18.960 19.000 0.036 0.000 0.806 9 A HN 0.307 nan 8.150 nan 0.000 0.448 10 D N -3.541 116.913 120.400 0.091 0.000 2.527 10 D HA 0.074 4.716 4.640 0.003 0.000 0.224 10 D C 0.993 177.350 176.300 0.095 0.000 1.217 10 D CA -0.431 53.614 54.000 0.074 0.000 0.819 10 D CB -0.863 39.960 40.800 0.038 0.000 1.061 10 D HN 0.223 nan 8.370 nan 0.000 0.515 11 F N 1.947 121.899 119.950 0.004 0.000 2.095 11 F HA -0.234 4.294 4.527 0.003 0.000 0.298 11 F C 1.667 177.475 175.800 0.013 0.000 1.104 11 F CA 2.208 60.211 58.000 0.006 0.000 1.232 11 F CB -0.142 38.868 39.000 0.016 0.000 0.987 11 F HN -0.079 nan 8.300 nan 0.000 0.475 12 D N -1.449 119.082 120.400 0.218 0.000 2.219 12 D HA -0.143 4.498 4.640 0.003 0.000 0.205 12 D C 2.448 178.753 176.300 0.008 0.000 0.970 12 D CA 1.073 55.150 54.000 0.127 0.000 0.851 12 D CB -0.371 40.517 40.800 0.146 0.000 0.943 12 D HN 0.563 nan 8.370 nan 0.000 0.488 13 S N 0.053 115.751 115.700 -0.003 0.000 2.436 13 S HA -0.056 4.416 4.470 0.003 0.000 0.228 13 S C 1.766 176.324 174.600 -0.071 0.000 1.014 13 S CA 0.426 58.611 58.200 -0.026 0.000 0.950 13 S CB -0.152 63.044 63.200 -0.007 0.000 0.784 13 S HN 0.196 nan 8.310 nan 0.000 0.504 14 K N 0.767 121.090 120.400 -0.128 0.000 2.262 14 K HA 0.228 4.550 4.320 0.003 0.000 0.200 14 K C 0.013 176.480 176.600 -0.222 0.000 1.049 14 K CA 0.453 56.641 56.287 -0.166 0.000 0.979 14 K CB 0.167 32.556 32.500 -0.186 0.000 0.773 14 K HN 0.287 nan 8.250 nan 0.000 0.474 15 V N 2.020 121.744 119.914 -0.316 0.000 2.220 15 V HA 0.210 4.332 4.120 0.003 0.000 0.265 15 V C 0.794 176.803 176.094 -0.143 0.000 1.078 15 V CA 0.298 62.420 62.300 -0.296 0.000 0.872 15 V CB 0.688 32.173 31.823 -0.563 0.000 1.121 15 V HN 0.356 nan 8.190 nan 0.000 0.460 16 E N 1.619 121.766 120.200 -0.087 0.000 2.583 16 E HA 0.387 4.739 4.350 0.003 0.000 0.204 16 E C 0.818 177.402 176.600 -0.026 0.000 0.860 16 E CA 0.784 57.160 56.400 -0.040 0.000 1.473 16 E CB 0.952 30.632 29.700 -0.032 0.000 1.469 16 E HN 0.533 nan 8.360 nan 0.000 0.788 17 S N -1.209 114.471 115.700 -0.033 0.000 2.540 17 S HA 0.631 5.102 4.470 0.003 0.000 0.275 17 S C 0.431 175.017 174.600 -0.024 0.000 1.123 17 S CA 0.547 58.734 58.200 -0.021 0.000 0.907 17 S CB 0.943 64.132 63.200 -0.017 0.000 1.081 17 S HN 1.837 nan 8.310 nan 0.000 0.476 18 G N 1.825 110.616 108.800 -0.015 0.000 2.568 18 G HA2 -0.130 3.832 3.960 0.003 0.000 0.222 18 G HA3 -0.130 3.832 3.960 0.003 0.000 0.222 18 G C -1.167 173.725 174.900 -0.013 0.000 1.321 18 G CA -0.278 44.813 45.100 -0.014 0.000 0.893 18 G HN 1.478 nan 8.290 nan 0.000 0.569 19 V N 1.382 121.288 119.914 -0.013 0.000 2.378 19 V HA 0.640 4.762 4.120 0.003 0.000 0.288 19 V C -0.081 176.004 176.094 -0.015 0.000 1.016 19 V CA -0.273 62.022 62.300 -0.008 0.000 0.840 19 V CB 1.314 33.136 31.823 -0.002 0.000 0.994 19 V HN 0.753 nan 8.190 nan 0.000 0.431 20 Q N 3.493 123.283 119.800 -0.017 0.000 2.342 20 Q HA 0.666 5.007 4.340 0.003 0.000 0.267 20 Q C -0.874 175.130 176.000 0.007 0.000 1.038 20 Q CA -0.308 55.481 55.803 -0.024 0.000 0.832 20 Q CB 2.920 31.619 28.738 -0.065 0.000 1.323 20 Q HN 0.746 nan 8.270 nan 0.000 0.448 21 L N 2.256 123.484 121.223 0.009 0.000 2.296 21 L HA 0.701 5.043 4.340 0.003 0.000 0.286 21 L C -1.359 175.534 176.870 0.038 0.000 1.023 21 L CA -0.937 53.926 54.840 0.040 0.000 0.812 21 L CB 1.018 43.096 42.059 0.031 0.000 1.223 21 L HN 0.441 nan 8.230 nan 0.000 0.421 22 V N 3.600 123.571 119.914 0.094 0.000 2.448 22 V HA 0.272 4.394 4.120 0.003 0.000 0.295 22 V C -0.657 175.496 176.094 0.098 0.000 1.025 22 V CA -0.646 61.680 62.300 0.044 0.000 0.859 22 V CB 1.676 33.523 31.823 0.040 0.000 0.988 22 V HN 0.688 nan 8.190 nan 0.000 0.431 23 D N 4.075 124.499 120.400 0.040 0.000 2.347 23 D HA 0.310 4.952 4.640 0.003 0.000 0.235 23 D C -0.723 175.687 176.300 0.183 0.000 1.149 23 D CA -0.158 53.930 54.000 0.146 0.000 0.850 23 D CB 0.410 41.252 40.800 0.071 0.000 1.061 23 D HN 0.287 nan 8.370 nan 0.000 0.487 24 F N 5.435 125.519 119.950 0.224 0.000 2.390 24 F HA 0.354 4.882 4.527 0.003 0.000 0.361 24 F C 0.346 176.297 175.800 0.251 0.000 1.124 24 F CA -0.578 57.543 58.000 0.202 0.000 1.149 24 F CB 0.468 39.526 39.000 0.098 0.000 1.160 24 F HN 0.332 nan 8.300 nan 0.000 0.501 25 W N 2.579 123.962 121.300 0.139 0.000 3.165 25 W HA 0.912 5.573 4.660 0.001 0.000 0.351 25 W C -1.809 174.751 176.519 0.068 0.000 1.164 25 W CA -1.782 55.617 57.345 0.092 0.000 1.074 25 W CB 1.230 30.723 29.460 0.056 0.000 1.499 25 W HN 0.615 nan 8.180 nan 0.000 0.600 26 A N -0.151 122.558 122.820 -0.184 0.000 2.608 26 A HA 0.498 4.820 4.320 0.003 0.000 0.292 26 A C 0.126 177.609 177.584 -0.169 0.000 1.066 26 A CA 0.060 51.724 52.037 -0.622 0.000 0.676 26 A CB 1.050 19.859 19.000 -0.319 0.000 1.277 26 A HN 0.546 nan 8.150 nan 0.000 0.413 27 T N 0.772 115.195 114.554 -0.218 0.000 2.777 27 T HA 0.259 4.610 4.350 0.003 0.000 0.266 27 T C 1.059 175.789 174.700 0.050 0.000 1.040 27 T CA 2.010 64.156 62.100 0.078 0.000 1.141 27 T CB -0.184 68.722 68.868 0.063 0.000 0.868 27 T HN 1.328 nan 8.240 nan 0.000 0.444 28 A N -0.347 122.463 122.820 -0.017 0.000 2.330 28 A HA 0.568 4.890 4.320 0.003 0.000 0.329 28 A C -0.180 177.400 177.584 -0.006 0.000 1.135 28 A CA -0.669 51.367 52.037 -0.002 0.000 0.817 28 A CB 0.945 19.935 19.000 -0.018 0.000 1.269 28 A HN 0.409 nan 8.150 nan 0.000 0.469 29 C N 2.124 121.430 119.300 0.010 0.000 2.116 29 C HA 0.521 4.983 4.460 0.003 0.000 0.367 29 C C 1.688 176.679 174.990 0.000 0.000 1.039 29 C CA -0.063 58.965 59.018 0.016 0.000 1.465 29 C CB -1.566 26.195 27.740 0.036 0.000 1.783 29 C HN 0.992 nan 8.230 nan 0.000 0.470 30 G N 5.453 114.239 108.800 -0.024 0.000 2.421 30 G HA2 -0.113 3.849 3.960 0.003 0.000 0.216 30 G HA3 -0.113 3.849 3.960 0.003 0.000 0.216 30 G C -0.522 174.356 174.900 -0.036 0.000 1.171 30 G CA 0.939 46.013 45.100 -0.042 0.000 0.775 30 G HN 0.574 nan 8.290 nan 0.000 0.543 31 P HA -0.011 nan 4.420 nan 0.000 0.220 31 P C 1.784 179.134 177.300 0.083 0.000 1.148 31 P CA 0.767 63.880 63.100 0.023 0.000 0.803 31 P CB -0.144 31.594 31.700 0.064 0.000 0.782 32 C N -0.641 118.695 119.300 0.060 0.000 2.429 32 C HA -0.098 4.364 4.460 0.003 0.000 0.277 32 C C 2.665 177.691 174.990 0.060 0.000 1.262 32 C CA 0.981 60.038 59.018 0.065 0.000 1.733 32 C CB -1.307 26.461 27.740 0.048 0.000 2.010 32 C HN 0.234 nan 8.230 nan 0.000 0.483 33 K N 0.148 120.567 120.400 0.032 0.000 2.097 33 K HA 0.023 4.344 4.320 0.003 0.000 0.205 33 K C 1.807 178.424 176.600 0.029 0.000 1.050 33 K CA 1.186 57.485 56.287 0.021 0.000 0.938 33 K CB -0.484 32.014 32.500 -0.003 0.000 0.718 33 K HN 0.661 nan 8.250 nan 0.000 0.442 34 M N -0.345 119.262 119.600 0.012 0.000 2.175 34 M HA 0.061 4.543 4.480 0.003 0.000 0.264 34 M C 2.292 178.729 176.300 0.228 0.000 1.063 34 M CA 1.555 56.849 55.300 -0.012 0.000 1.119 34 M CB -0.265 32.147 32.600 -0.313 0.000 1.377 34 M HN 0.152 nan 8.290 nan 0.000 0.415 35 I N -0.045 120.714 120.570 0.315 0.000 2.876 35 I HA -0.120 4.052 4.170 0.003 0.000 0.264 35 I C 2.355 178.557 176.117 0.141 0.000 1.204 35 I CA 0.366 61.848 61.300 0.304 0.000 1.485 35 I CB -0.019 38.106 38.000 0.207 0.000 1.103 35 I HN 0.183 nan 8.210 nan 0.000 0.446 36 A N 2.300 125.183 122.820 0.104 0.000 1.883 36 A HA -0.113 4.209 4.320 0.003 0.000 0.217 36 A C -0.116 177.502 177.584 0.058 0.000 1.186 36 A CA 1.835 53.909 52.037 0.063 0.000 0.624 36 A CB -2.012 17.017 19.000 0.047 0.000 0.822 36 A HN 0.357 nan 8.150 nan 0.000 0.444 37 P HA -0.024 nan 4.420 nan 0.000 0.222 37 P C 1.568 178.905 177.300 0.060 0.000 1.153 37 P CA 1.000 64.133 63.100 0.055 0.000 0.798 37 P CB -0.184 31.547 31.700 0.052 0.000 0.796 38 V N 0.683 120.646 119.914 0.082 0.000 2.287 38 V HA -0.233 3.889 4.120 0.003 0.000 0.248 38 V C 2.751 178.864 176.094 0.032 0.000 1.053 38 V CA 1.693 64.029 62.300 0.059 0.000 1.027 38 V CB -1.235 30.617 31.823 0.050 0.000 0.646 38 V HN 0.032 nan 8.190 nan 0.000 0.447 39 L N -0.546 120.693 121.223 0.027 0.000 2.093 39 L HA -0.177 4.165 4.340 0.003 0.000 0.208 39 L C 2.549 179.436 176.870 0.027 0.000 1.085 39 L CA 1.515 56.364 54.840 0.015 0.000 0.755 39 L CB -0.587 41.478 42.059 0.010 0.000 0.904 39 L HN 0.389 nan 8.230 nan 0.000 0.435 40 E N 0.024 120.244 120.200 0.033 0.000 2.077 40 E HA -0.228 4.124 4.350 0.003 0.000 0.193 40 E C 2.084 178.708 176.600 0.040 0.000 0.989 40 E CA 1.181 57.601 56.400 0.033 0.000 0.800 40 E CB 0.023 29.741 29.700 0.030 0.000 0.746 40 E HN 0.500 nan 8.360 nan 0.000 0.452 41 E N 0.352 120.578 120.200 0.043 0.000 2.106 41 E HA -0.169 4.183 4.350 0.003 0.000 0.192 41 E C 2.100 178.743 176.600 0.073 0.000 0.984 41 E CA 0.447 56.876 56.400 0.048 0.000 0.806 41 E CB -0.011 29.716 29.700 0.045 0.000 0.750 41 E HN 0.100 nan 8.360 nan 0.000 0.458 42 L N 1.035 122.306 121.223 0.081 0.000 2.046 42 L HA -0.143 4.199 4.340 0.003 0.000 0.208 42 L C 2.239 179.215 176.870 0.175 0.000 1.077 42 L CA 1.777 56.701 54.840 0.140 0.000 0.747 42 L CB -0.495 41.597 42.059 0.056 0.000 0.896 42 L HN 0.026 nan 8.230 nan 0.000 0.432 43 A N -0.805 122.073 122.820 0.097 0.000 1.933 43 A HA -0.139 4.182 4.320 0.003 0.000 0.218 43 A C 2.426 180.065 177.584 0.093 0.000 1.175 43 A CA 1.786 53.876 52.037 0.089 0.000 0.628 43 A CB -1.026 18.003 19.000 0.049 0.000 0.814 43 A HN 0.530 nan 8.150 nan 0.000 0.444 44 A N -0.136 122.726 122.820 0.071 0.000 1.898 44 A HA -0.126 4.196 4.320 0.003 0.000 0.216 44 A C 1.740 179.343 177.584 0.032 0.000 1.181 44 A CA 1.714 53.778 52.037 0.044 0.000 0.620 44 A CB -0.482 18.536 19.000 0.030 0.000 0.819 44 A HN 0.433 nan 8.150 nan 0.000 0.442 45 D N -1.533 118.897 120.400 0.051 0.000 2.219 45 D HA -0.088 4.553 4.640 0.003 0.000 0.205 45 D C 0.611 176.792 176.300 -0.198 0.000 0.970 45 D CA 1.167 55.137 54.000 -0.051 0.000 0.851 45 D CB -0.206 40.588 40.800 -0.010 0.000 0.943 45 D HN 0.651 nan 8.370 nan 0.000 0.488 46 Y N 0.553 120.854 120.300 0.001 0.000 2.607 46 Y HA 0.154 4.706 4.550 0.003 0.000 0.266 46 Y C 0.473 176.374 175.900 0.003 0.000 1.178 46 Y CA -0.550 57.552 58.100 0.003 0.000 1.226 46 Y CB 0.120 38.582 38.460 0.004 0.000 1.144 46 Y HN -0.184 nan 8.280 nan 0.000 0.528 47 E N 0.648 120.894 120.200 0.078 0.000 2.765 47 E HA 0.040 4.392 4.350 0.003 0.000 0.256 47 E C 1.351 177.976 176.600 0.042 0.000 0.935 47 E CA 1.377 57.807 56.400 0.050 0.000 0.954 47 E CB 0.017 29.729 29.700 0.020 0.000 0.908 47 E HN 0.686 nan 8.360 nan 0.000 0.500 48 G N 4.493 113.320 108.800 0.045 0.000 2.253 48 G HA2 -0.292 3.670 3.960 0.003 0.000 0.251 48 G HA3 -0.292 3.670 3.960 0.003 0.000 0.251 48 G C 0.994 175.925 174.900 0.051 0.000 0.998 48 G CA 0.516 45.637 45.100 0.036 0.000 0.621 48 G HN 0.546 nan 8.290 nan 0.000 0.524 49 K N -0.012 120.439 120.400 0.086 0.000 2.329 49 K HA 0.652 4.974 4.320 0.003 0.000 0.198 49 K C 0.900 177.574 176.600 0.123 0.000 1.085 49 K CA 1.175 57.531 56.287 0.115 0.000 0.961 49 K CB 0.908 33.508 32.500 0.166 0.000 0.971 49 K HN 1.127 nan 8.250 nan 0.000 0.502 50 A N 1.537 124.437 122.820 0.133 0.000 2.520 50 A HA 0.496 4.817 4.320 0.003 0.000 0.298 50 A C -1.609 176.004 177.584 0.049 0.000 1.051 50 A CA -0.773 51.304 52.037 0.067 0.000 0.690 50 A CB 1.274 20.277 19.000 0.006 0.000 1.281 50 A HN -0.064 nan 8.150 nan 0.000 0.402 51 D N 1.334 121.745 120.400 0.019 0.000 2.193 51 D HA 0.565 5.207 4.640 0.003 0.000 0.249 51 D C -0.388 175.909 176.300 -0.004 0.000 1.034 51 D CA 0.048 54.054 54.000 0.010 0.000 0.902 51 D CB 1.512 42.309 40.800 -0.005 0.000 1.182 51 D HN 0.285 nan 8.370 nan 0.000 0.436 52 I N 2.261 122.830 120.570 -0.002 0.000 2.436 52 I HA 0.396 4.568 4.170 0.003 0.000 0.289 52 I C -0.281 175.829 176.117 -0.010 0.000 1.010 52 I CA -0.539 60.755 61.300 -0.009 0.000 1.098 52 I CB 1.014 39.012 38.000 -0.004 0.000 1.266 52 I HN 0.159 nan 8.210 nan 0.000 0.434 53 L N 6.049 127.262 121.223 -0.017 0.000 2.327 53 L HA 0.642 4.984 4.340 0.003 0.000 0.258 53 L C -0.334 176.528 176.870 -0.013 0.000 1.024 53 L CA -0.584 54.243 54.840 -0.022 0.000 0.825 53 L CB 2.129 44.159 42.059 -0.048 0.000 1.386 53 L HN 0.574 nan 8.230 nan 0.000 0.417 54 K N 0.895 121.289 120.400 -0.010 0.000 2.469 54 K HA 0.837 5.159 4.320 0.003 0.000 0.254 54 K C -1.690 174.911 176.600 0.001 0.000 0.939 54 K CA -0.772 55.516 56.287 0.001 0.000 0.812 54 K CB 2.783 35.288 32.500 0.009 0.000 1.301 54 K HN 0.470 nan 8.250 nan 0.000 0.433 55 L N 1.894 123.124 121.223 0.012 0.000 2.406 55 L HA 0.346 4.688 4.340 0.003 0.000 0.272 55 L C -1.347 175.540 176.870 0.029 0.000 0.980 55 L CA -0.490 54.361 54.840 0.017 0.000 0.831 55 L CB 1.832 43.904 42.059 0.022 0.000 1.253 55 L HN 0.812 nan 8.230 nan 0.000 0.406 56 D N 3.689 124.105 120.400 0.027 0.000 2.339 56 D HA 0.058 4.700 4.640 0.003 0.000 0.256 56 D C 1.151 177.474 176.300 0.038 0.000 1.214 56 D CA 0.003 54.022 54.000 0.031 0.000 0.877 56 D CB 1.797 42.613 40.800 0.026 0.000 1.111 56 D HN 0.484 nan 8.370 nan 0.000 0.478 57 V N 1.635 121.575 119.914 0.044 0.000 2.809 57 V HA -0.090 4.032 4.120 0.003 0.000 0.256 57 V C 1.248 177.369 176.094 0.044 0.000 1.080 57 V CA 1.083 63.413 62.300 0.050 0.000 1.102 57 V CB -0.174 31.684 31.823 0.058 0.000 0.705 57 V HN 0.274 nan 8.190 nan 0.000 0.475 58 D N 0.891 121.316 120.400 0.040 0.000 2.183 58 D HA -0.063 4.579 4.640 0.003 0.000 0.203 58 D C 2.156 178.474 176.300 0.030 0.000 0.969 58 D CA 1.525 55.547 54.000 0.036 0.000 0.842 58 D CB -0.022 40.800 40.800 0.037 0.000 0.957 58 D HN 0.649 nan 8.370 nan 0.000 0.484 59 E N -0.210 120.007 120.200 0.029 0.000 2.442 59 E HA 0.091 4.443 4.350 0.003 0.000 0.195 59 E C -0.012 176.602 176.600 0.024 0.000 1.030 59 E CA 0.179 56.593 56.400 0.024 0.000 0.869 59 E CB 0.388 30.101 29.700 0.021 0.000 0.857 59 E HN 0.106 nan 8.360 nan 0.000 0.505 60 N N 0.915 119.633 118.700 0.030 0.000 2.733 60 N HA 0.089 4.831 4.740 0.003 0.000 0.271 60 N C -2.259 173.274 175.510 0.039 0.000 1.720 60 N CA -0.753 52.317 53.050 0.032 0.000 0.803 60 N CB 1.384 39.892 38.487 0.035 0.000 1.208 60 N HN 0.063 nan 8.380 nan 0.000 0.498 61 P HA -0.006 nan 4.420 nan 0.000 0.221 61 P C 1.264 178.581 177.300 0.029 0.000 1.150 61 P CA 0.831 63.950 63.100 0.031 0.000 0.800 61 P CB 0.600 32.313 31.700 0.023 0.000 0.787 62 S N -0.117 115.597 115.700 0.023 0.000 2.348 62 S HA -0.101 4.371 4.470 0.003 0.000 0.221 62 S C 2.032 176.643 174.600 0.019 0.000 1.033 62 S CA 2.004 60.212 58.200 0.013 0.000 1.010 62 S CB -1.259 61.946 63.200 0.009 0.000 0.891 62 S HN 0.275 nan 8.310 nan 0.000 0.442 63 T N 2.323 116.910 114.554 0.055 0.000 2.777 63 T HA 0.002 4.354 4.350 0.003 0.000 0.266 63 T C 2.115 176.917 174.700 0.169 0.000 1.040 63 T CA 1.146 63.320 62.100 0.124 0.000 1.141 63 T CB -0.485 68.479 68.868 0.160 0.000 0.868 63 T HN 0.437 nan 8.240 nan 0.000 0.444 64 A N 1.408 124.301 122.820 0.122 0.000 1.933 64 A HA 0.128 4.450 4.320 0.003 0.000 0.218 64 A C 2.601 180.241 177.584 0.093 0.000 1.175 64 A CA 1.842 53.953 52.037 0.125 0.000 0.628 64 A CB -0.993 18.058 19.000 0.084 0.000 0.814 64 A HN 0.512 nan 8.150 nan 0.000 0.444 65 A N -0.516 122.329 122.820 0.042 0.000 1.897 65 A HA -0.087 4.235 4.320 0.003 0.000 0.215 65 A C 2.210 179.766 177.584 -0.048 0.000 1.181 65 A CA 2.169 54.209 52.037 0.005 0.000 0.620 65 A CB -0.654 18.343 19.000 -0.005 0.000 0.821 65 A HN 0.444 nan 8.150 nan 0.000 0.443 66 K N -1.156 119.170 120.400 -0.122 0.000 2.113 66 K HA -0.175 4.147 4.320 0.003 0.000 0.208 66 K C 1.307 177.629 176.600 -0.463 0.000 1.047 66 K CA 1.869 57.956 56.287 -0.334 0.000 0.928 66 K CB -0.809 31.398 32.500 -0.489 0.000 0.716 66 K HN 0.733 nan 8.250 nan 0.000 0.446 67 Y N 0.264 120.596 120.300 0.052 0.000 2.524 67 Y HA 0.316 4.868 4.550 0.002 0.000 0.266 67 Y C 1.262 177.176 175.900 0.024 0.000 1.180 67 Y CA 0.433 58.562 58.100 0.048 0.000 1.244 67 Y CB -0.209 38.305 38.460 0.090 0.000 1.125 67 Y HN 0.470 nan 8.280 nan 0.000 0.524 68 E N -0.456 119.797 120.200 0.088 0.000 2.320 68 E HA -0.162 4.190 4.350 0.003 0.000 0.234 68 E C -0.337 176.307 176.600 0.074 0.000 1.183 68 E CA 0.691 57.126 56.400 0.059 0.000 0.713 68 E CB -2.548 27.175 29.700 0.039 0.000 1.226 68 E HN 0.184 nan 8.360 nan 0.000 0.382 69 V N 0.452 120.420 119.914 0.091 0.000 2.470 69 V HA 0.482 4.604 4.120 0.003 0.000 0.276 69 V C 1.593 177.724 176.094 0.061 0.000 1.040 69 V CA 0.957 63.306 62.300 0.080 0.000 1.008 69 V CB 1.116 32.996 31.823 0.094 0.000 0.990 69 V HN 0.698 nan 8.190 nan 0.000 0.477 70 M N 2.392 122.024 119.600 0.054 0.000 2.627 70 M HA 0.135 4.617 4.480 0.003 0.000 0.236 70 M C 0.909 177.242 176.300 0.055 0.000 1.483 70 M CA 0.261 55.591 55.300 0.050 0.000 1.139 70 M CB 0.706 33.331 32.600 0.042 0.000 1.399 70 M HN 0.710 nan 8.290 nan 0.000 0.549 71 S N 1.605 117.338 115.700 0.055 0.000 2.713 71 S HA 0.774 5.245 4.470 0.003 0.000 0.283 71 S C -0.264 174.372 174.600 0.060 0.000 1.161 71 S CA -1.005 57.232 58.200 0.062 0.000 0.999 71 S CB 1.351 64.588 63.200 0.061 0.000 1.039 71 S HN 0.339 nan 8.310 nan 0.000 0.548 72 I N -2.007 118.602 120.570 0.065 0.000 2.693 72 I HA 0.683 4.855 4.170 0.003 0.000 0.303 72 I C -2.772 173.383 176.117 0.064 0.000 1.025 72 I CA -2.881 58.455 61.300 0.061 0.000 1.086 72 I CB 1.809 39.846 38.000 0.062 0.000 1.268 72 I HN 0.407 nan 8.210 nan 0.000 0.440 73 P HA 0.304 nan 4.420 nan 0.000 0.277 73 P C -0.788 176.536 177.300 0.040 0.000 1.240 73 P CA -0.085 63.047 63.100 0.053 0.000 0.798 73 P CB 1.305 33.041 31.700 0.059 0.000 0.979 74 T N 2.412 116.986 114.554 0.033 0.000 2.848 74 T HA 0.483 4.835 4.350 0.003 0.000 0.285 74 T C -0.545 174.158 174.700 0.005 0.000 0.995 74 T CA -0.306 61.805 62.100 0.018 0.000 0.970 74 T CB 0.664 69.548 68.868 0.027 0.000 0.976 74 T HN 0.097 nan 8.240 nan 0.000 0.441 75 L N 3.802 125.014 121.223 -0.020 0.000 2.313 75 L HA 0.590 4.932 4.340 0.003 0.000 0.283 75 L C -0.343 176.484 176.870 -0.072 0.000 1.013 75 L CA -0.338 54.481 54.840 -0.035 0.000 0.816 75 L CB 1.247 43.277 42.059 -0.048 0.000 1.236 75 L HN 0.599 nan 8.230 nan 0.000 0.419 76 I N 3.631 124.149 120.570 -0.086 0.000 2.355 76 I HA 0.323 4.495 4.170 0.003 0.000 0.288 76 I C -0.394 175.566 176.117 -0.262 0.000 0.999 76 I CA -0.953 60.203 61.300 -0.239 0.000 1.163 76 I CB 1.805 39.570 38.000 -0.392 0.000 1.316 76 I HN 0.164 nan 8.210 nan 0.000 0.454 77 V N 7.141 126.868 119.914 -0.311 0.000 2.470 77 V HA 0.152 4.274 4.120 0.003 0.000 0.276 77 V C -0.116 175.712 176.094 -0.443 0.000 1.040 77 V CA 0.162 62.293 62.300 -0.281 0.000 1.008 77 V CB -0.015 31.620 31.823 -0.314 0.000 0.990 77 V HN 0.356 nan 8.190 nan 0.000 0.477 78 F N 3.302 123.133 119.950 -0.198 0.000 2.422 78 F HA 0.678 5.207 4.527 0.003 0.000 0.333 78 F C 0.502 176.215 175.800 -0.145 0.000 1.095 78 F CA -0.491 57.407 58.000 -0.170 0.000 1.038 78 F CB 1.505 40.414 39.000 -0.151 0.000 1.156 78 F HN 0.425 nan 8.300 nan 0.000 0.483 79 K N 1.370 121.786 120.400 0.026 0.000 2.483 79 K HA 0.426 4.748 4.320 0.003 0.000 0.256 79 K C -0.389 176.244 176.600 0.054 0.000 0.961 79 K CA -0.758 55.539 56.287 0.017 0.000 0.873 79 K CB 0.335 32.816 32.500 -0.031 0.000 1.107 79 K HN 0.734 nan 8.250 nan 0.000 0.432 80 D N 1.831 122.265 120.400 0.056 0.000 2.723 80 D HA -0.200 4.442 4.640 0.003 0.000 0.236 80 D C 1.058 177.399 176.300 0.068 0.000 1.138 80 D CA 2.526 56.554 54.000 0.048 0.000 0.676 80 D CB -1.283 39.538 40.800 0.036 0.000 1.069 80 D HN 1.877 nan 8.370 nan 0.000 0.430 81 G N -2.132 106.729 108.800 0.102 0.000 2.176 81 G HA2 -0.164 3.798 3.960 0.003 0.000 0.253 81 G HA3 -0.164 3.798 3.960 0.003 0.000 0.253 81 G C 0.314 175.384 174.900 0.283 0.000 0.979 81 G CA 1.250 46.429 45.100 0.132 0.000 0.641 81 G HN 1.082 nan 8.290 nan 0.000 0.530 82 Q N 0.982 120.919 119.800 0.229 0.000 2.293 82 Q HA 0.777 5.119 4.340 0.003 0.000 0.261 82 Q C -2.576 173.423 176.000 -0.002 0.000 0.960 82 Q CA -1.485 54.411 55.803 0.156 0.000 0.882 82 Q CB 1.485 30.263 28.738 0.067 0.000 1.275 82 Q HN 0.351 nan 8.270 nan 0.000 0.445 83 P HA 0.145 nan 4.420 nan 0.000 0.271 83 P C 0.449 177.556 177.300 -0.322 0.000 1.226 83 P CA 0.227 62.985 63.100 -0.571 0.000 0.765 83 P CB 1.102 32.484 31.700 -0.529 0.000 0.835 84 V N -1.042 118.644 119.914 -0.381 0.000 3.548 84 V HA 0.457 4.578 4.120 0.003 0.000 0.279 84 V C 0.134 176.069 176.094 -0.266 0.000 1.446 84 V CA 0.402 62.531 62.300 -0.284 0.000 1.023 84 V CB 0.389 32.010 31.823 -0.338 0.000 0.820 84 V HN 0.331 nan 8.190 nan 0.000 0.438 85 D N 0.179 120.394 120.400 -0.308 0.000 2.653 85 D HA 0.454 5.095 4.640 0.003 0.000 0.258 85 D C -1.740 174.450 176.300 -0.183 0.000 1.252 85 D CA -0.354 53.543 54.000 -0.171 0.000 0.777 85 D CB 3.032 43.779 40.800 -0.088 0.000 1.339 85 D HN 0.283 nan 8.370 nan 0.000 0.422 86 K N 1.225 121.561 120.400 -0.107 0.000 2.501 86 K HA 0.588 4.910 4.320 0.003 0.000 0.252 86 K C -1.881 174.682 176.600 -0.062 0.000 0.934 86 K CA -0.655 55.574 56.287 -0.098 0.000 0.797 86 K CB 1.863 34.315 32.500 -0.080 0.000 1.270 86 K HN 0.151 nan 8.250 nan 0.000 0.431 87 V N 3.643 123.520 119.914 -0.060 0.000 2.487 87 V HA 0.386 4.508 4.120 0.003 0.000 0.298 87 V C -0.596 175.477 176.094 -0.036 0.000 1.028 87 V CA -0.951 61.319 62.300 -0.050 0.000 0.860 87 V CB 1.700 33.484 31.823 -0.065 0.000 0.991 87 V HN 0.521 nan 8.190 nan 0.000 0.427 88 V N 4.211 124.111 119.914 -0.023 0.000 2.394 88 V HA 0.925 5.047 4.120 0.003 0.000 0.282 88 V C 0.739 176.834 176.094 0.003 0.000 1.031 88 V CA 0.549 62.846 62.300 -0.004 0.000 0.881 88 V CB 0.674 32.499 31.823 0.004 0.000 0.982 88 V HN 1.392 nan 8.190 nan 0.000 0.451 89 G N 4.028 112.840 108.800 0.021 0.000 2.756 89 G HA2 -0.152 3.810 3.960 0.003 0.000 0.678 89 G HA3 -0.152 3.810 3.960 0.003 0.000 0.678 89 G C -0.628 174.309 174.900 0.062 0.000 1.349 89 G CA -0.380 44.753 45.100 0.055 0.000 0.847 89 G HN 1.133 nan 8.290 nan 0.000 0.548 90 F N 1.392 121.335 119.950 -0.012 0.000 2.607 90 F HA 0.507 5.036 4.527 0.003 0.000 0.374 90 F C 0.674 176.465 175.800 -0.015 0.000 1.104 90 F CA 0.548 58.540 58.000 -0.013 0.000 1.296 90 F CB 0.559 39.551 39.000 -0.015 0.000 1.085 90 F HN 0.578 nan 8.300 nan 0.000 0.584 91 Q N 6.597 125.775 119.800 -1.037 0.000 2.379 91 Q HA 0.371 4.713 4.340 0.003 0.000 0.278 91 Q C -2.546 172.848 176.000 -1.011 0.000 1.068 91 Q CA -2.000 53.348 55.803 -0.757 0.000 0.816 91 Q CB 2.020 30.552 28.738 -0.343 0.000 1.387 91 Q HN 0.389 nan 8.270 nan 0.000 0.413 92 P HA 0.040 nan 4.420 nan 0.000 0.270 92 P C 0.521 177.710 177.300 -0.186 0.000 1.223 92 P CA -0.032 62.919 63.100 -0.247 0.000 0.785 92 P CB 0.998 32.663 31.700 -0.058 0.000 0.923 93 K N 1.613 121.963 120.400 -0.085 0.000 2.032 93 K HA -0.248 4.074 4.320 0.003 0.000 0.209 93 K C 2.207 178.791 176.600 -0.027 0.000 1.048 93 K CA 2.234 58.494 56.287 -0.045 0.000 0.927 93 K CB -0.528 31.977 32.500 0.009 0.000 0.712 93 K HN 0.508 nan 8.250 nan 0.000 0.441 94 E N 1.383 121.574 120.200 -0.015 0.000 2.097 94 E HA -0.252 4.100 4.350 0.003 0.000 0.196 94 E C 1.663 178.251 176.600 -0.019 0.000 1.000 94 E CA 1.885 58.284 56.400 -0.001 0.000 0.804 94 E CB -0.863 nan 29.700 nan 0.000 0.740 94 E HN 0.421 nan 8.360 nan 0.000 0.454 95 N N 0.108 118.779 118.700 -0.048 0.000 2.106 95 N HA -0.006 4.736 4.740 0.003 0.000 0.188 95 N C 2.025 177.493 175.510 -0.071 0.000 1.029 95 N CA 1.315 54.329 53.050 -0.060 0.000 0.848 95 N CB -0.276 38.162 38.487 -0.081 0.000 1.007 95 N HN 0.438 nan 8.380 nan 0.000 0.423 96 L N 0.728 121.894 121.223 -0.095 0.000 2.083 96 L HA -0.100 4.242 4.340 0.003 0.000 0.209 96 L C 2.403 179.211 176.870 -0.103 0.000 1.083 96 L CA 1.046 55.822 54.840 -0.106 0.000 0.752 96 L CB -0.530 41.452 42.059 -0.127 0.000 0.899 96 L HN 0.110 nan 8.230 nan 0.000 0.433 97 A N 0.389 123.177 122.820 -0.054 0.000 1.908 97 A HA -0.273 4.049 4.320 0.003 0.000 0.218 97 A C 2.435 180.022 177.584 0.004 0.000 1.181 97 A CA 2.231 54.269 52.037 0.001 0.000 0.627 97 A CB -0.895 18.196 19.000 0.153 0.000 0.818 97 A HN 0.455 nan 8.150 nan 0.000 0.445 98 E N -0.646 119.552 120.200 -0.003 0.000 2.118 98 E HA -0.084 4.268 4.350 0.003 0.000 0.195 98 E C 2.048 178.627 176.600 -0.034 0.000 0.992 98 E CA 1.645 58.039 56.400 -0.010 0.000 0.804 98 E CB -1.211 28.478 29.700 -0.018 0.000 0.741 98 E HN 0.428 nan 8.360 nan 0.000 0.458 99 V N 0.804 120.692 119.914 -0.043 0.000 2.295 99 V HA -0.222 3.900 4.120 0.003 0.000 0.246 99 V C 2.759 178.863 176.094 0.017 0.000 1.049 99 V CA 1.807 64.096 62.300 -0.019 0.000 1.024 99 V CB -0.468 31.343 31.823 -0.020 0.000 0.648 99 V HN 0.553 nan 8.190 nan 0.000 0.447 100 L N -0.262 120.916 121.223 -0.074 0.000 2.046 100 L HA -0.195 4.147 4.340 0.003 0.000 0.208 100 L C 2.386 179.242 176.870 -0.024 0.000 1.077 100 L CA 1.597 56.366 54.840 -0.119 0.000 0.747 100 L CB -0.776 40.996 42.059 -0.479 0.000 0.896 100 L HN 0.340 nan 8.230 nan 0.000 0.432 101 D N 0.555 120.953 120.400 -0.003 0.000 2.149 101 D HA -0.174 4.467 4.640 0.003 0.000 0.198 101 D C 2.379 178.663 176.300 -0.027 0.000 0.990 101 D CA 1.754 55.781 54.000 0.045 0.000 0.839 101 D CB -0.011 40.825 40.800 0.061 0.000 0.948 101 D HN 0.283 nan 8.370 nan 0.000 0.460 102 K N 0.619 120.946 120.400 -0.122 0.000 2.362 102 K HA -0.114 4.208 4.320 0.003 0.000 0.200 102 K C 1.562 177.931 176.600 -0.385 0.000 1.046 102 K CA 1.135 57.251 56.287 -0.285 0.000 0.952 102 K CB -0.760 31.484 32.500 -0.427 0.000 0.753 102 K HN 0.440 nan 8.250 nan 0.000 0.466 103 H N -1.443 117.616 119.070 -0.018 0.000 2.893 103 H HA 0.354 4.912 4.556 0.003 0.000 0.270 103 H C 0.364 175.692 175.328 -0.000 0.000 1.095 103 H CA -0.411 55.627 56.048 -0.016 0.000 1.186 103 H CB 0.280 30.021 29.762 -0.033 0.000 1.562 103 H HN 0.229 nan 8.280 nan 0.000 0.536 104 L N 0.000 121.277 121.223 0.090 0.000 2.949 104 L HA 0.000 4.342 4.340 0.003 0.000 0.249 104 L CA 0.000 54.891 54.840 0.085 0.000 0.813 104 L CB 0.000 42.123 42.059 0.106 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502