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 3k7r_1_L DATA FIRST_RESID 2 DATA SEQUENCE AEIKHYQFNV VMTCSGCSGA VNKVLTKLEP DVSKIDISLE KQLVDVYTTL DATA SEQUENCE PYDFILEKIK KTGKEVRS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.011 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 E N 2.167 122.377 120.200 0.016 0.000 2.259 3 E HA 0.564 4.914 4.350 0.000 0.000 0.281 3 E C -0.538 176.072 176.600 0.016 0.000 1.027 3 E CA -0.237 56.173 56.400 0.017 0.000 0.838 3 E CB 0.537 30.249 29.700 0.020 0.000 1.066 3 E HN 0.513 nan 8.360 nan 0.000 0.401 4 I N 4.964 125.544 120.570 0.016 0.000 2.363 4 I HA 0.128 4.298 4.170 0.000 0.000 0.292 4 I C 0.372 176.485 176.117 -0.007 0.000 1.075 4 I CA -0.182 61.128 61.300 0.017 0.000 1.333 4 I CB 0.513 38.536 38.000 0.038 0.000 1.415 4 I HN 0.352 nan 8.210 nan 0.000 0.502 5 K N 4.770 125.115 120.400 -0.091 0.000 2.098 5 K HA 0.351 4.671 4.320 0.000 0.000 0.261 5 K C -0.428 175.927 176.600 -0.407 0.000 0.987 5 K CA -0.624 55.522 56.287 -0.236 0.000 0.916 5 K CB 1.096 33.403 32.500 -0.321 0.000 1.039 5 K HN 0.522 nan 8.250 nan 0.000 0.455 6 H N 2.208 120.957 119.070 -0.535 0.000 2.504 6 H HA 0.255 4.811 4.556 0.000 0.000 0.322 6 H C -1.216 173.755 175.328 -0.595 0.000 1.055 6 H CA -0.876 54.755 56.048 -0.694 0.000 1.231 6 H CB 0.543 29.957 29.762 -0.580 0.000 1.417 6 H HN 0.430 nan 8.280 nan 0.000 0.472 7 Y N 2.273 122.569 120.300 -0.008 0.000 2.468 7 Y HA 0.238 4.788 4.550 0.000 0.000 0.342 7 Y C -0.155 175.588 175.900 -0.261 0.000 1.021 7 Y CA -1.071 56.917 58.100 -0.187 0.000 1.079 7 Y CB 1.748 40.144 38.460 -0.107 0.000 1.226 7 Y HN 0.605 nan 8.280 nan 0.000 0.460 8 Q N 2.300 121.944 119.800 -0.260 0.000 2.310 8 Q HA 0.558 4.898 4.340 0.000 0.000 0.270 8 Q C -2.070 173.771 176.000 -0.267 0.000 1.025 8 Q CA -0.487 55.219 55.803 -0.161 0.000 0.772 8 Q CB 1.100 29.755 28.738 -0.138 0.000 1.253 8 Q HN 0.651 nan 8.270 nan 0.000 0.450 9 F N 1.918 121.929 119.950 0.101 0.000 2.458 9 F HA 0.374 4.901 4.527 0.000 0.000 0.330 9 F C 0.459 176.289 175.800 0.050 0.000 1.082 9 F CA -1.049 56.995 58.000 0.074 0.000 0.995 9 F CB 1.166 40.182 39.000 0.027 0.000 1.170 9 F HN 0.481 nan 8.300 nan 0.000 0.478 10 N N 2.115 120.947 118.700 0.220 0.000 2.500 10 N HA 0.355 5.095 4.740 0.000 0.000 0.236 10 N C -1.561 174.022 175.510 0.121 0.000 1.022 10 N CA -0.101 53.028 53.050 0.132 0.000 0.935 10 N CB 0.646 39.184 38.487 0.085 0.000 1.147 10 N HN 0.347 nan 8.380 nan 0.000 0.512 11 V N 3.577 123.551 119.914 0.099 0.000 2.417 11 V HA 0.269 4.389 4.120 0.000 0.000 0.291 11 V C 0.205 176.322 176.094 0.038 0.000 1.024 11 V CA -1.010 61.325 62.300 0.057 0.000 0.861 11 V CB 1.765 33.609 31.823 0.036 0.000 0.985 11 V HN 0.303 nan 8.190 nan 0.000 0.436 12 V N 6.540 126.469 119.914 0.024 0.000 2.266 12 V HA 0.175 4.295 4.120 0.000 0.000 0.240 12 V C 0.302 176.402 176.094 0.010 0.000 1.225 12 V CA 0.444 62.754 62.300 0.017 0.000 1.237 12 V CB -0.924 30.907 31.823 0.013 0.000 1.343 12 V HN 0.784 nan 8.190 nan 0.000 0.496 13 M N 3.098 122.707 119.600 0.014 0.000 2.238 13 M HA 0.384 4.864 4.480 0.000 0.000 0.350 13 M C 0.815 177.121 176.300 0.011 0.000 1.138 13 M CA -0.173 55.133 55.300 0.010 0.000 1.040 13 M CB 1.796 34.404 32.600 0.014 0.000 1.639 13 M HN 0.379 nan 8.290 nan 0.000 0.451 14 T N -0.034 114.524 114.554 0.007 0.000 2.987 14 T HA 0.163 4.513 4.350 0.000 0.000 0.248 14 T C 0.267 174.971 174.700 0.007 0.000 0.997 14 T CA -0.006 62.098 62.100 0.007 0.000 1.013 14 T CB 0.291 69.161 68.868 0.005 0.000 1.077 14 T HN 0.894 nan 8.240 nan 0.000 0.483 15 C N 0.828 120.131 119.300 0.005 0.000 3.161 15 C HA 0.795 5.255 4.460 0.000 0.000 0.330 15 C C 2.188 177.181 174.990 0.005 0.000 1.396 15 C CA -0.182 58.839 59.018 0.005 0.000 1.536 15 C CB 0.988 28.730 27.740 0.003 0.000 1.978 15 C HN 0.292 nan 8.230 nan 0.000 0.454 16 S N 0.316 116.019 115.700 0.005 0.000 2.474 16 S HA 0.036 4.507 4.470 0.000 0.000 0.235 16 S C 1.583 176.185 174.600 0.003 0.000 0.997 16 S CA 1.505 59.708 58.200 0.006 0.000 0.949 16 S CB -0.994 62.210 63.200 0.006 0.000 0.766 16 S HN 1.529 nan 8.310 nan 0.000 0.517 17 G N 0.606 109.406 108.800 0.001 0.000 2.403 17 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 17 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 17 G C 1.484 176.381 174.900 -0.004 0.000 1.154 17 G CA 0.874 45.973 45.100 -0.002 0.000 0.784 17 G HN 0.628 nan 8.290 nan 0.000 0.538 18 C N 1.405 120.704 119.300 -0.003 0.000 2.432 18 C HA -0.054 4.406 4.460 0.000 0.000 0.277 18 C C 3.509 178.496 174.990 -0.005 0.000 1.249 18 C CA 1.628 60.643 59.018 -0.005 0.000 1.725 18 C CB -0.798 26.941 27.740 -0.002 0.000 2.028 18 C HN 0.578 nan 8.230 nan 0.000 0.477 19 S N 1.092 116.794 115.700 0.002 0.000 2.387 19 S HA 0.001 4.471 4.470 0.000 0.000 0.226 19 S C 2.041 176.644 174.600 0.005 0.000 1.026 19 S CA 1.388 59.592 58.200 0.007 0.000 0.972 19 S CB -0.976 62.233 63.200 0.015 0.000 0.814 19 S HN 0.601 nan 8.310 nan 0.000 0.477 20 G N 1.727 110.529 108.800 0.003 0.000 2.418 20 G HA2 0.023 3.983 3.960 0.000 0.000 0.217 20 G HA3 0.023 3.983 3.960 0.000 0.000 0.217 20 G C 1.634 176.531 174.900 -0.005 0.000 1.158 20 G CA 0.854 45.954 45.100 0.001 0.000 0.771 20 G HN 0.748 nan 8.290 nan 0.000 0.545 21 A N 0.057 122.871 122.820 -0.010 0.000 1.898 21 A HA 0.139 4.459 4.320 0.000 0.000 0.216 21 A C 2.603 180.172 177.584 -0.026 0.000 1.181 21 A CA 1.694 53.721 52.037 -0.018 0.000 0.620 21 A CB -0.538 18.448 19.000 -0.023 0.000 0.819 21 A HN 0.245 nan 8.150 nan 0.000 0.442 22 V N 0.817 120.715 119.914 -0.026 0.000 2.295 22 V HA -0.291 3.829 4.120 0.000 0.000 0.246 22 V C 2.418 178.501 176.094 -0.018 0.000 1.049 22 V CA 2.363 64.642 62.300 -0.035 0.000 1.024 22 V CB -1.189 30.615 31.823 -0.032 0.000 0.648 22 V HN 0.739 nan 8.190 nan 0.000 0.447 23 N N 0.296 118.996 118.700 -0.001 0.000 2.094 23 N HA -0.249 4.491 4.740 0.000 0.000 0.191 23 N C 1.876 177.389 175.510 0.006 0.000 1.023 23 N CA 1.879 54.935 53.050 0.010 0.000 0.857 23 N CB -0.247 38.248 38.487 0.014 0.000 1.013 23 N HN 0.427 nan 8.380 nan 0.000 0.426 24 K N -0.140 120.258 120.400 -0.003 0.000 2.057 24 K HA -0.111 4.209 4.320 0.000 0.000 0.207 24 K C 1.838 178.435 176.600 -0.005 0.000 1.049 24 K CA 1.629 57.914 56.287 -0.003 0.000 0.931 24 K CB -0.121 32.374 32.500 -0.008 0.000 0.714 24 K HN 0.274 nan 8.250 nan 0.000 0.440 25 V N -1.074 118.829 119.914 -0.018 0.000 2.719 25 V HA -0.092 4.028 4.120 0.000 0.000 0.252 25 V C 1.983 178.073 176.094 -0.006 0.000 1.065 25 V CA 1.027 63.313 62.300 -0.023 0.000 1.086 25 V CB -0.464 31.327 31.823 -0.054 0.000 0.700 25 V HN 0.166 nan 8.190 nan 0.000 0.467 26 L N 0.567 121.790 121.223 -0.000 0.000 2.109 26 L HA -0.068 4.272 4.340 0.000 0.000 0.207 26 L C 2.809 179.705 176.870 0.043 0.000 1.086 26 L CA 1.965 56.823 54.840 0.029 0.000 0.760 26 L CB -0.948 41.134 42.059 0.038 0.000 0.910 26 L HN 0.303 nan 8.230 nan 0.000 0.437 27 T N -0.695 113.876 114.554 0.030 0.000 2.867 27 T HA -0.162 4.189 4.350 0.000 0.000 0.268 27 T C 1.836 176.554 174.700 0.029 0.000 1.057 27 T CA 0.987 63.104 62.100 0.029 0.000 1.136 27 T CB -0.065 68.814 68.868 0.019 0.000 0.874 27 T HN 0.216 nan 8.240 nan 0.000 0.466 28 K N 0.521 120.938 120.400 0.028 0.000 2.360 28 K HA 0.063 4.383 4.320 0.000 0.000 0.201 28 K C 1.341 177.970 176.600 0.049 0.000 1.046 28 K CA 0.740 57.046 56.287 0.032 0.000 0.945 28 K CB -0.087 32.429 32.500 0.028 0.000 0.750 28 K HN 0.355 nan 8.250 nan 0.000 0.464 29 L N 0.300 121.560 121.223 0.062 0.000 2.640 29 L HA 0.125 4.465 4.340 0.000 0.000 0.230 29 L C 0.044 176.951 176.870 0.061 0.000 1.123 29 L CA -0.202 54.688 54.840 0.083 0.000 0.900 29 L CB 0.196 42.334 42.059 0.132 0.000 1.146 29 L HN 0.053 nan 8.230 nan 0.000 0.484 30 E N 1.925 122.153 120.200 0.047 0.000 2.404 30 E HA 0.025 4.375 4.350 0.000 0.000 0.261 30 E C -1.354 175.261 176.600 0.025 0.000 1.074 30 E CA -1.210 55.211 56.400 0.035 0.000 0.917 30 E CB 0.650 30.366 29.700 0.027 0.000 0.965 30 E HN -0.014 nan 8.360 nan 0.000 0.433 31 P HA -0.007 nan 4.420 nan 0.000 0.249 31 P C -0.081 177.231 177.300 0.019 0.000 1.229 31 P CA 0.428 63.536 63.100 0.015 0.000 0.788 31 P CB 0.446 32.149 31.700 0.006 0.000 1.072 32 D N 0.436 120.849 120.400 0.021 0.000 2.117 32 D HA -0.061 4.580 4.640 0.000 0.000 0.197 32 D C 0.708 177.035 176.300 0.046 0.000 0.987 32 D CA 0.899 54.912 54.000 0.021 0.000 0.829 32 D CB -0.146 40.656 40.800 0.003 0.000 0.961 32 D HN 0.074 nan 8.370 nan 0.000 0.460 33 V N 1.944 121.898 119.914 0.067 0.000 2.427 33 V HA 0.009 4.130 4.120 0.000 0.000 0.268 33 V C 1.377 177.511 176.094 0.067 0.000 1.046 33 V CA 0.243 62.598 62.300 0.092 0.000 0.970 33 V CB 1.388 33.279 31.823 0.114 0.000 1.001 33 V HN 0.172 nan 8.190 nan 0.000 0.476 34 S N 3.593 119.332 115.700 0.064 0.000 2.502 34 S HA 0.251 4.721 4.470 0.000 0.000 0.215 34 S C 0.471 175.066 174.600 -0.009 0.000 1.009 34 S CA -0.185 58.026 58.200 0.018 0.000 0.908 34 S CB 0.308 63.508 63.200 -0.001 0.000 0.801 34 S HN 0.633 nan 8.310 nan 0.000 0.505 35 K N 0.444 120.865 120.400 0.035 0.000 2.525 35 K HA 0.598 4.918 4.320 0.000 0.000 0.254 35 K C -2.186 174.505 176.600 0.151 0.000 0.934 35 K CA -0.713 55.569 56.287 -0.010 0.000 0.802 35 K CB 1.630 33.944 32.500 -0.310 0.000 1.295 35 K HN 0.205 nan 8.250 nan 0.000 0.433 36 I N 2.592 123.225 120.570 0.105 0.000 2.436 36 I HA 0.249 4.419 4.170 0.000 0.000 0.289 36 I C -1.163 175.028 176.117 0.124 0.000 1.010 36 I CA -0.661 60.723 61.300 0.140 0.000 1.098 36 I CB 1.943 39.999 38.000 0.094 0.000 1.266 36 I HN 0.538 nan 8.210 nan 0.000 0.434 37 D N 7.811 128.312 120.400 0.167 0.000 2.469 37 D HA 0.475 5.115 4.640 0.000 0.000 0.251 37 D C -1.045 175.332 176.300 0.128 0.000 1.173 37 D CA -0.169 53.912 54.000 0.135 0.000 0.882 37 D CB 1.042 41.935 40.800 0.156 0.000 1.129 37 D HN 0.306 nan 8.370 nan 0.000 0.549 38 I N 2.317 122.943 120.570 0.093 0.000 2.339 38 I HA 0.233 4.403 4.170 0.000 0.000 0.290 38 I C 0.075 176.232 176.117 0.067 0.000 0.994 38 I CA -0.676 60.673 61.300 0.083 0.000 1.191 38 I CB 1.851 39.889 38.000 0.063 0.000 1.343 38 I HN 0.256 nan 8.210 nan 0.000 0.458 39 S N 6.811 122.552 115.700 0.070 0.000 2.461 39 S HA 0.300 4.770 4.470 0.000 0.000 0.322 39 S C 1.002 175.630 174.600 0.047 0.000 1.063 39 S CA -0.667 57.566 58.200 0.055 0.000 1.120 39 S CB 0.639 63.873 63.200 0.057 0.000 0.968 39 S HN 0.716 nan 8.310 nan 0.000 0.467 40 L N 4.118 125.363 121.223 0.037 0.000 2.042 40 L HA -0.101 4.239 4.340 0.000 0.000 0.210 40 L C 1.873 178.760 176.870 0.028 0.000 1.076 40 L CA 1.926 56.784 54.840 0.030 0.000 0.749 40 L CB -0.303 41.770 42.059 0.023 0.000 0.893 40 L HN 0.648 nan 8.230 nan 0.000 0.432 41 E N 0.178 120.395 120.200 0.027 0.000 2.106 41 E HA -0.187 4.163 4.350 0.000 0.000 0.192 41 E C 1.892 178.508 176.600 0.027 0.000 0.984 41 E CA 1.232 57.647 56.400 0.024 0.000 0.806 41 E CB -0.022 29.692 29.700 0.023 0.000 0.750 41 E HN 0.437 nan 8.360 nan 0.000 0.458 42 K N 0.212 120.632 120.400 0.033 0.000 2.404 42 K HA 0.108 4.428 4.320 0.000 0.000 0.194 42 K C -0.244 176.380 176.600 0.041 0.000 1.023 42 K CA 0.084 56.392 56.287 0.036 0.000 1.094 42 K CB 0.374 32.897 32.500 0.040 0.000 0.841 42 K HN 0.068 nan 8.250 nan 0.000 0.523 43 Q N 0.589 120.414 119.800 0.042 0.000 2.468 43 Q HA -0.184 4.156 4.340 0.000 0.000 0.289 43 Q C -0.939 175.101 176.000 0.066 0.000 1.299 43 Q CA 0.516 56.348 55.803 0.047 0.000 0.838 43 Q CB -1.887 26.874 28.738 0.039 0.000 1.195 43 Q HN 0.339 nan 8.270 nan 0.000 0.456 44 L N -0.170 121.098 121.223 0.076 0.000 2.362 44 L HA 0.746 5.086 4.340 0.000 0.000 0.271 44 L C -0.125 176.821 176.870 0.127 0.000 1.002 44 L CA -1.189 53.712 54.840 0.102 0.000 0.818 44 L CB 2.198 44.310 42.059 0.089 0.000 1.298 44 L HN -0.134 nan 8.230 nan 0.000 0.420 45 V N 1.106 121.130 119.914 0.184 0.000 2.443 45 V HA 0.303 4.423 4.120 0.000 0.000 0.293 45 V C -1.161 175.109 176.094 0.295 0.000 1.021 45 V CA -0.603 61.826 62.300 0.215 0.000 0.848 45 V CB 1.893 33.832 31.823 0.195 0.000 0.998 45 V HN 0.672 nan 8.190 nan 0.000 0.424 46 D N 3.306 123.857 120.400 0.252 0.000 2.233 46 D HA 0.626 5.267 4.640 0.000 0.000 0.240 46 D C -0.659 175.794 176.300 0.255 0.000 1.074 46 D CA -0.063 54.099 54.000 0.269 0.000 0.838 46 D CB 2.106 43.078 40.800 0.287 0.000 1.124 46 D HN 0.323 nan 8.370 nan 0.000 0.475 47 V N 2.987 123.045 119.914 0.239 0.000 2.588 47 V HA 0.384 4.504 4.120 0.000 0.000 0.304 47 V C -1.118 174.980 176.094 0.008 0.000 1.042 47 V CA -0.879 61.568 62.300 0.245 0.000 0.877 47 V CB 1.048 33.116 31.823 0.410 0.000 0.996 47 V HN 0.443 nan 8.190 nan 0.000 0.425 48 Y N 2.170 122.475 120.300 0.010 0.000 2.328 48 Y HA 0.747 5.297 4.550 0.000 0.000 0.336 48 Y C 0.409 176.283 175.900 -0.043 0.000 0.960 48 Y CA -0.403 57.648 58.100 -0.083 0.000 1.134 48 Y CB 2.179 40.562 38.460 -0.127 0.000 1.166 48 Y HN 0.689 nan 8.280 nan 0.000 0.464 49 T N -0.196 114.381 114.554 0.037 0.000 2.830 49 T HA 0.226 4.576 4.350 0.000 0.000 0.322 49 T C 0.584 175.307 174.700 0.038 0.000 1.501 49 T CA -0.133 62.008 62.100 0.068 0.000 1.036 49 T CB 1.017 69.979 68.868 0.157 0.000 1.379 49 T HN 0.639 nan 8.240 nan 0.000 0.493 50 T N 1.366 115.949 114.554 0.049 0.000 3.113 50 T HA 0.341 4.691 4.350 0.000 0.000 0.256 50 T C 0.957 175.693 174.700 0.060 0.000 1.131 50 T CA 0.153 62.276 62.100 0.038 0.000 1.074 50 T CB -0.400 68.475 68.868 0.013 0.000 0.944 50 T HN 0.412 nan 8.240 nan 0.000 0.516 51 L N 1.730 123.008 121.223 0.091 0.000 2.418 51 L HA 0.450 4.790 4.340 0.000 0.000 0.265 51 L C -2.302 174.723 176.870 0.258 0.000 1.143 51 L CA -2.701 52.178 54.840 0.065 0.000 0.809 51 L CB 0.372 42.422 42.059 -0.016 0.000 1.124 51 L HN -0.070 nan 8.230 nan 0.000 0.456 52 P HA -0.008 nan 4.420 nan 0.000 0.274 52 P C 0.027 177.438 177.300 0.184 0.000 1.231 52 P CA -0.222 63.023 63.100 0.241 0.000 0.790 52 P CB 0.414 32.211 31.700 0.162 0.000 0.951 53 Y N 1.937 122.093 120.300 -0.240 0.000 2.114 53 Y HA -0.325 4.225 4.550 0.000 0.000 0.282 53 Y C 1.809 177.634 175.900 -0.125 0.000 1.165 53 Y CA 2.211 59.922 58.100 -0.649 0.000 1.148 53 Y CB -0.642 37.413 38.460 -0.676 0.000 0.972 53 Y HN 0.340 nan 8.280 nan 0.000 0.504 54 D N -0.818 119.644 120.400 0.103 0.000 2.178 54 D HA -0.177 4.463 4.640 0.000 0.000 0.202 54 D C 1.873 178.180 176.300 0.012 0.000 0.974 54 D CA 1.135 55.177 54.000 0.069 0.000 0.841 54 D CB -0.431 40.448 40.800 0.132 0.000 0.953 54 D HN 0.410 nan 8.370 nan 0.000 0.478 55 F N 0.713 120.634 119.950 -0.048 0.000 2.102 55 F HA -0.171 4.356 4.527 0.000 0.000 0.298 55 F C 1.929 177.675 175.800 -0.091 0.000 1.105 55 F CA 1.106 59.081 58.000 -0.042 0.000 1.239 55 F CB 0.007 39.012 39.000 0.007 0.000 0.991 55 F HN -0.076 nan 8.300 nan 0.000 0.474 56 I N 0.063 120.700 120.570 0.112 0.000 2.226 56 I HA -0.243 3.927 4.170 0.000 0.000 0.245 56 I C 2.436 178.321 176.117 -0.387 0.000 1.100 56 I CA 1.062 62.334 61.300 -0.047 0.000 1.374 56 I CB -1.632 36.447 38.000 0.132 0.000 1.057 56 I HN 0.273 nan 8.210 nan 0.000 0.413 57 L N 1.559 122.515 121.223 -0.446 0.000 2.012 57 L HA -0.246 4.094 4.340 0.000 0.000 0.210 57 L C 2.590 179.246 176.870 -0.357 0.000 1.073 57 L CA 2.383 56.926 54.840 -0.495 0.000 0.748 57 L CB -0.803 41.070 42.059 -0.309 0.000 0.891 57 L HN 0.358 nan 8.230 nan 0.000 0.431 58 E N -0.682 119.343 120.200 -0.292 0.000 2.051 58 E HA -0.232 4.118 4.350 0.000 0.000 0.192 58 E C 2.047 178.470 176.600 -0.295 0.000 0.991 58 E CA 1.389 57.630 56.400 -0.264 0.000 0.799 58 E CB -0.223 29.320 29.700 -0.260 0.000 0.748 58 E HN 0.283 nan 8.360 nan 0.000 0.449 59 K N 0.437 120.614 120.400 -0.371 0.000 2.074 59 K HA -0.145 4.176 4.320 0.000 0.000 0.209 59 K C 2.293 178.748 176.600 -0.242 0.000 1.048 59 K CA 1.622 57.729 56.287 -0.301 0.000 0.926 59 K CB -0.525 31.807 32.500 -0.280 0.000 0.713 59 K HN 0.363 nan 8.250 nan 0.000 0.444 60 I N 0.842 121.230 120.570 -0.304 0.000 2.252 60 I HA -0.255 3.915 4.170 0.000 0.000 0.245 60 I C 2.334 178.326 176.117 -0.208 0.000 1.102 60 I CA 1.175 62.303 61.300 -0.287 0.000 1.385 60 I CB -0.141 37.584 38.000 -0.458 0.000 1.064 60 I HN 0.136 nan 8.210 nan 0.000 0.414 61 K N 0.847 121.123 120.400 -0.207 0.000 2.097 61 K HA -0.175 4.145 4.320 0.000 0.000 0.206 61 K C 2.029 178.559 176.600 -0.117 0.000 1.049 61 K CA 1.157 57.358 56.287 -0.143 0.000 0.933 61 K CB -0.044 32.377 32.500 -0.131 0.000 0.717 61 K HN 0.208 nan 8.250 nan 0.000 0.442 62 K N 0.120 120.441 120.400 -0.133 0.000 2.228 62 K HA -0.172 4.148 4.320 0.000 0.000 0.205 62 K C 2.032 178.581 176.600 -0.084 0.000 1.045 62 K CA 1.866 58.089 56.287 -0.106 0.000 0.931 62 K CB -0.335 32.095 32.500 -0.116 0.000 0.727 62 K HN 0.406 nan 8.250 nan 0.000 0.458 63 T N -3.063 111.439 114.554 -0.087 0.000 3.035 63 T HA 0.030 4.380 4.350 0.000 0.000 0.268 63 T C 1.511 176.179 174.700 -0.053 0.000 1.109 63 T CA 1.048 63.109 62.100 -0.065 0.000 1.119 63 T CB 0.024 68.853 68.868 -0.065 0.000 0.900 63 T HN 0.400 nan 8.240 nan 0.000 0.503 64 G N 1.086 109.852 108.800 -0.057 0.000 2.195 64 G HA2 -0.220 3.740 3.960 0.000 0.000 0.246 64 G HA3 -0.220 3.740 3.960 0.000 0.000 0.246 64 G C 0.115 174.992 174.900 -0.038 0.000 0.984 64 G CA -0.021 45.053 45.100 -0.044 0.000 0.633 64 G HN 0.599 nan 8.290 nan 0.000 0.525 65 K N 1.254 121.628 120.400 -0.043 0.000 2.295 65 K HA 0.310 4.630 4.320 0.000 0.000 0.270 65 K C 0.524 177.104 176.600 -0.032 0.000 1.011 65 K CA -0.334 55.933 56.287 -0.034 0.000 0.953 65 K CB 1.020 33.499 32.500 -0.035 0.000 0.956 65 K HN 0.599 nan 8.250 nan 0.000 0.477 66 E N 1.585 121.775 120.200 -0.017 0.000 2.338 66 E HA 0.127 4.477 4.350 0.000 0.000 0.272 66 E C -0.971 175.631 176.600 0.002 0.000 1.029 66 E CA -0.496 55.899 56.400 -0.008 0.000 0.872 66 E CB 0.835 30.535 29.700 0.001 0.000 1.015 66 E HN 0.124 nan 8.360 nan 0.000 0.417 67 V N 6.015 125.934 119.914 0.009 0.000 2.370 67 V HA 0.366 4.486 4.120 0.000 0.000 0.283 67 V C 0.443 176.575 176.094 0.062 0.000 1.023 67 V CA -0.609 61.718 62.300 0.045 0.000 0.857 67 V CB 1.138 32.990 31.823 0.049 0.000 0.985 67 V HN 0.702 nan 8.190 nan 0.000 0.443 68 R N 2.052 122.594 120.500 0.071 0.000 2.602 68 R HA 0.615 4.955 4.340 0.000 0.000 0.237 68 R C 0.246 176.588 176.300 0.070 0.000 1.219 68 R CA -0.695 55.439 56.100 0.057 0.000 1.121 68 R CB 1.004 31.330 30.300 0.043 0.000 1.408 68 R HN 0.646 nan 8.270 nan 0.000 0.559 69 S N 0.000 115.728 115.700 0.047 0.000 0.000 69 S HA 0.000 4.470 4.470 0.000 0.000 0.000 69 S CA 0.000 58.222 58.200 0.037 0.000 0.000 69 S CB 0.000 63.212 63.200 0.019 0.000 0.000 69 S HN 0.000 nan 8.310 nan 0.000 0.000