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 3i6c_1_A DATA FIRST_RESID 51 DATA SEQUENCE EPARVRCSHL LVKHSQSRRP SSWRQEQITR TQEEALELIN GYIQKIKSGE DATA SEQUENCE EDFESLASQF SDCSSAKARG DLGAFSRGQM QKPFEDASFA LRTGEMSGPV DATA SEQUENCE FTDSGIHIIL RTE 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 51 E HA 0.000 nan 4.350 nan 0.000 0.291 51 E C 0.000 176.652 176.600 0.087 0.000 1.382 51 E CA 0.000 56.451 56.400 0.085 0.000 0.976 51 E CB 0.000 29.763 29.700 0.105 0.000 0.812 52 P HA 0.272 nan 4.420 nan 0.000 0.274 52 P C 0.298 177.682 177.300 0.141 0.000 1.237 52 P CA -0.116 63.027 63.100 0.071 0.000 0.793 52 P CB 1.152 32.857 31.700 0.009 0.000 0.977 53 A N 2.139 125.012 122.820 0.088 0.000 1.972 53 A HA -0.085 4.238 4.320 0.005 0.000 0.219 53 A C 1.118 178.811 177.584 0.182 0.000 1.169 53 A CA 1.134 53.233 52.037 0.103 0.000 0.635 53 A CB -0.214 18.818 19.000 0.052 0.000 0.810 53 A HN 0.638 nan 8.150 nan 0.000 0.446 54 R N -1.730 118.831 120.500 0.102 0.000 2.740 54 R HA 0.525 4.868 4.340 0.005 0.000 0.273 54 R C -1.366 174.766 176.300 -0.281 0.000 0.998 54 R CA -0.353 55.748 56.100 0.001 0.000 0.900 54 R CB 2.263 32.539 30.300 -0.040 0.000 1.223 54 R HN 0.214 nan 8.270 nan 0.000 0.466 55 V N -1.371 118.133 119.914 -0.683 0.000 2.960 55 V HA 0.668 4.791 4.120 0.005 0.000 0.315 55 V C -0.422 175.253 176.094 -0.698 0.000 1.087 55 V CA -1.142 60.709 62.300 -0.748 0.000 0.982 55 V CB 2.092 33.294 31.823 -1.034 0.000 1.039 55 V HN 0.723 nan 8.190 nan 0.000 0.437 56 R N 0.931 121.181 120.500 -0.417 0.000 2.445 56 R HA 0.773 5.117 4.340 0.005 0.000 0.308 56 R C -1.524 174.682 176.300 -0.155 0.000 0.961 56 R CA -0.183 55.778 56.100 -0.232 0.000 0.862 56 R CB 1.348 31.576 30.300 -0.120 0.000 1.144 56 R HN 0.992 nan 8.270 nan 0.000 0.447 57 C N 1.471 120.790 119.300 0.031 0.000 2.898 57 C HA 0.575 5.038 4.460 0.005 0.000 0.304 57 C C -0.388 174.711 174.990 0.182 0.000 1.237 57 C CA -0.601 58.473 59.018 0.094 0.000 1.529 57 C CB 2.443 30.312 27.740 0.216 0.000 2.021 57 C HN 0.844 nan 8.230 nan 0.000 0.474 58 S N -0.247 115.537 115.700 0.140 0.000 2.638 58 S HA 0.794 5.267 4.470 0.005 0.000 0.298 58 S C -0.794 174.109 174.600 0.504 0.000 1.111 58 S CA -0.480 57.897 58.200 0.294 0.000 1.027 58 S CB 1.079 64.423 63.200 0.239 0.000 1.064 58 S HN 0.989 nan 8.310 nan 0.000 0.525 59 H N -0.942 118.416 119.070 0.480 0.000 3.008 59 H HA 0.744 5.303 4.556 0.005 0.000 0.354 59 H C -1.670 173.884 175.328 0.377 0.000 1.252 59 H CA -1.190 55.198 56.048 0.565 0.000 1.117 59 H CB 0.958 31.082 29.762 0.604 0.000 1.857 59 H HN 0.502 nan 8.280 nan 0.000 0.547 60 L N 2.848 124.099 121.223 0.047 0.000 2.343 60 L HA 0.424 4.767 4.340 0.005 0.000 0.278 60 L C -1.650 175.097 176.870 -0.204 0.000 0.996 60 L CA -1.246 53.441 54.840 -0.255 0.000 0.831 60 L CB 1.443 43.252 42.059 -0.418 0.000 1.232 60 L HN 0.636 nan 8.230 nan 0.000 0.413 61 L N 6.175 127.198 121.223 -0.334 0.000 2.295 61 L HA 0.584 4.928 4.340 0.005 0.000 0.285 61 L C -1.073 175.692 176.870 -0.176 0.000 1.035 61 L CA -0.125 54.532 54.840 -0.304 0.000 0.806 61 L CB 1.772 43.638 42.059 -0.320 0.000 1.214 61 L HN 0.346 nan 8.230 nan 0.000 0.426 62 V N 5.802 125.631 119.914 -0.142 0.000 2.350 62 V HA 0.424 4.547 4.120 0.005 0.000 0.285 62 V C 0.241 176.283 176.094 -0.086 0.000 1.014 62 V CA -0.851 61.415 62.300 -0.056 0.000 0.831 62 V CB 1.081 32.922 31.823 0.030 0.000 1.000 62 V HN 0.742 nan 8.190 nan 0.000 0.433 63 K N 3.144 123.479 120.400 -0.108 0.000 2.120 63 K HA 0.564 4.887 4.320 0.005 0.000 0.245 63 K C -0.344 176.211 176.600 -0.075 0.000 1.024 63 K CA -0.462 55.729 56.287 -0.160 0.000 0.906 63 K CB 0.736 33.139 32.500 -0.162 0.000 1.051 63 K HN 0.976 nan 8.250 nan 0.000 0.491 64 H N -3.384 115.675 119.070 -0.018 0.000 2.943 64 H HA 0.195 4.754 4.556 0.005 0.000 0.323 64 H C 0.315 175.641 175.328 -0.003 0.000 1.296 64 H CA -0.786 55.258 56.048 -0.007 0.000 1.155 64 H CB 0.809 30.578 29.762 0.012 0.000 1.882 64 H HN 0.448 nan 8.280 nan 0.000 0.553 65 S N -1.043 114.779 115.700 0.204 0.000 2.547 65 S HA -0.123 4.350 4.470 0.005 0.000 0.235 65 S C 0.733 175.412 174.600 0.132 0.000 0.980 65 S CA 0.999 59.264 58.200 0.108 0.000 0.941 65 S CB -0.410 62.838 63.200 0.080 0.000 0.763 65 S HN 0.696 nan 8.310 nan 0.000 0.532 66 Q N 1.000 120.987 119.800 0.312 0.000 2.198 66 Q HA 0.347 4.690 4.340 0.005 0.000 0.209 66 Q C -0.197 175.854 176.000 0.085 0.000 0.848 66 Q CA -0.307 55.630 55.803 0.222 0.000 0.974 66 Q CB 0.703 29.597 28.738 0.261 0.000 1.115 66 Q HN 0.376 nan 8.270 nan 0.000 0.494 67 S N 0.669 116.243 115.700 -0.210 0.000 2.580 67 S HA 0.028 4.501 4.470 0.005 0.000 0.266 67 S C 1.102 175.650 174.600 -0.086 0.000 1.354 67 S CA -0.252 57.787 58.200 -0.268 0.000 1.008 67 S CB 0.966 63.944 63.200 -0.369 0.000 0.898 67 S HN 0.384 nan 8.310 nan 0.000 0.555 68 R N 0.900 121.369 120.500 -0.052 0.000 2.105 68 R HA -0.035 4.308 4.340 0.005 0.000 0.239 68 R C 0.133 176.419 176.300 -0.023 0.000 1.135 68 R CA 1.398 57.488 56.100 -0.016 0.000 0.967 68 R CB 0.075 30.374 30.300 -0.001 0.000 0.861 68 R HN 0.458 nan 8.270 nan 0.000 0.442 69 R N 0.365 120.842 120.500 -0.039 0.000 2.547 69 R HA 0.241 4.584 4.340 0.005 0.000 0.280 69 R C -2.398 173.873 176.300 -0.049 0.000 1.630 69 R CA -1.513 54.569 56.100 -0.031 0.000 1.470 69 R CB 1.933 32.222 30.300 -0.019 0.000 1.178 69 R HN 0.180 nan 8.270 nan 0.000 0.591 70 P HA 0.029 nan 4.420 nan 0.000 0.220 70 P C -0.925 176.346 177.300 -0.049 0.000 1.806 70 P CA 0.161 63.225 63.100 -0.060 0.000 0.976 70 P CB 0.333 32.008 31.700 -0.042 0.000 1.952 71 S N -0.443 115.226 115.700 -0.052 0.000 2.596 71 S HA 0.810 5.283 4.470 0.005 0.000 0.270 71 S C -0.614 173.950 174.600 -0.060 0.000 1.155 71 S CA -0.590 57.579 58.200 -0.052 0.000 0.827 71 S CB 1.965 65.148 63.200 -0.028 0.000 1.130 71 S HN 0.300 nan 8.310 nan 0.000 0.467 72 S N 0.527 116.177 115.700 -0.084 0.000 2.672 72 S HA 0.491 4.964 4.470 0.005 0.000 0.271 72 S C 0.521 175.075 174.600 -0.078 0.000 1.171 72 S CA -0.552 57.593 58.200 -0.091 0.000 0.817 72 S CB 0.026 63.094 63.200 -0.219 0.000 1.150 72 S HN 1.541 nan 8.310 nan 0.000 0.478 73 W N 1.129 122.409 121.300 -0.033 0.000 2.421 73 W HA -0.005 4.659 4.660 0.007 0.000 0.270 73 W C 1.136 177.632 176.519 -0.039 0.000 1.233 73 W CA 0.890 58.214 57.345 -0.035 0.000 1.226 73 W CB -0.816 28.620 29.460 -0.039 0.000 1.121 73 W HN 0.674 nan 8.180 nan 0.000 0.579 74 R N 0.560 120.509 120.500 -0.918 0.000 2.127 74 R HA 0.106 4.450 4.340 0.005 0.000 0.217 74 R C 0.555 176.633 176.300 -0.369 0.000 1.074 74 R CA 0.887 56.459 56.100 -0.879 0.000 0.991 74 R CB -0.090 29.619 30.300 -0.986 0.000 0.895 74 R HN 0.221 nan 8.270 nan 0.000 0.450 75 Q N -0.558 119.081 119.800 -0.268 0.000 2.284 75 Q HA 0.060 4.403 4.340 0.005 0.000 0.269 75 Q C -0.178 175.764 176.000 -0.097 0.000 1.026 75 Q CA -0.290 55.422 55.803 -0.152 0.000 0.831 75 Q CB 2.552 31.207 28.738 -0.139 0.000 1.322 75 Q HN 0.185 nan 8.270 nan 0.000 0.419 76 E N 1.330 121.495 120.200 -0.059 0.000 2.153 76 E HA -0.216 4.137 4.350 0.005 0.000 0.194 76 E C 0.272 176.850 176.600 -0.036 0.000 0.988 76 E CA 0.948 57.326 56.400 -0.036 0.000 0.811 76 E CB 0.354 30.042 29.700 -0.020 0.000 0.746 76 E HN 0.419 nan 8.360 nan 0.000 0.466 77 Q N 0.657 120.432 119.800 -0.041 0.000 2.304 77 Q HA 0.284 4.627 4.340 0.005 0.000 0.270 77 Q C -1.282 174.692 176.000 -0.043 0.000 1.035 77 Q CA -0.796 54.986 55.803 -0.035 0.000 0.781 77 Q CB 1.485 30.210 28.738 -0.022 0.000 1.261 77 Q HN 0.053 nan 8.270 nan 0.000 0.444 78 I N 4.469 125.011 120.570 -0.046 0.000 2.436 78 I HA 0.045 4.218 4.170 0.005 0.000 0.289 78 I C 1.258 177.366 176.117 -0.016 0.000 1.083 78 I CA 0.475 61.749 61.300 -0.045 0.000 1.372 78 I CB 0.440 38.405 38.000 -0.058 0.000 1.408 78 I HN 0.878 nan 8.210 nan 0.000 0.516 79 T N 3.437 117.984 114.554 -0.012 0.000 2.990 79 T HA 0.094 4.447 4.350 0.005 0.000 0.250 79 T C 0.901 175.609 174.700 0.013 0.000 1.041 79 T CA -0.440 61.660 62.100 0.001 0.000 1.010 79 T CB 0.114 68.978 68.868 -0.007 0.000 1.003 79 T HN 0.631 nan 8.240 nan 0.000 0.499 80 R N 2.351 122.861 120.500 0.017 0.000 2.694 80 R HA 0.414 4.758 4.340 0.005 0.000 0.268 80 R C 0.253 176.584 176.300 0.053 0.000 1.061 80 R CA -0.306 55.809 56.100 0.025 0.000 1.133 80 R CB -0.235 30.076 30.300 0.019 0.000 1.020 80 R HN 0.215 nan 8.270 nan 0.000 0.475 81 T N -0.876 113.693 114.554 0.025 0.000 2.828 81 T HA 0.036 4.390 4.350 0.005 0.000 0.290 81 T C 1.136 175.821 174.700 -0.025 0.000 1.019 81 T CA -0.512 61.591 62.100 0.006 0.000 1.031 81 T CB 1.228 70.085 68.868 -0.019 0.000 1.001 81 T HN 0.718 nan 8.240 nan 0.000 0.531 82 Q N -0.065 119.634 119.800 -0.170 0.000 2.135 82 Q HA -0.190 4.153 4.340 0.005 0.000 0.204 82 Q C 2.268 178.201 176.000 -0.111 0.000 0.981 82 Q CA 1.969 57.558 55.803 -0.358 0.000 0.856 82 Q CB -0.150 28.297 28.738 -0.486 0.000 0.902 82 Q HN 0.938 nan 8.270 nan 0.000 0.425 83 E N 0.995 121.152 120.200 -0.072 0.000 2.077 83 E HA -0.229 4.124 4.350 0.005 0.000 0.193 83 E C 1.574 178.162 176.600 -0.021 0.000 0.989 83 E CA 1.151 57.533 56.400 -0.031 0.000 0.800 83 E CB 0.124 29.805 29.700 -0.032 0.000 0.746 83 E HN 0.362 nan 8.360 nan 0.000 0.452 84 E N 0.095 120.281 120.200 -0.023 0.000 2.110 84 E HA -0.174 4.179 4.350 0.005 0.000 0.193 84 E C 2.028 178.612 176.600 -0.027 0.000 0.988 84 E CA 0.842 57.225 56.400 -0.028 0.000 0.804 84 E CB -0.124 29.563 29.700 -0.022 0.000 0.745 84 E HN 0.375 nan 8.360 nan 0.000 0.458 85 A N 1.148 123.973 122.820 0.009 0.000 1.902 85 A HA -0.176 4.147 4.320 0.005 0.000 0.217 85 A C 2.144 179.729 177.584 0.002 0.000 1.181 85 A CA 1.075 53.129 52.037 0.028 0.000 0.623 85 A CB -0.461 18.613 19.000 0.123 0.000 0.818 85 A HN 0.227 nan 8.150 nan 0.000 0.443 86 L N 0.060 121.297 121.223 0.024 0.000 2.109 86 L HA -0.074 4.269 4.340 0.005 0.000 0.207 86 L C 2.087 178.945 176.870 -0.020 0.000 1.086 86 L CA 2.145 57.003 54.840 0.031 0.000 0.760 86 L CB -0.709 41.424 42.059 0.122 0.000 0.910 86 L HN 0.516 nan 8.230 nan 0.000 0.437 87 E N -0.574 119.601 120.200 -0.042 0.000 2.085 87 E HA -0.244 4.109 4.350 0.005 0.000 0.194 87 E C 2.240 178.741 176.600 -0.166 0.000 0.994 87 E CA 1.602 57.953 56.400 -0.082 0.000 0.801 87 E CB -0.261 29.393 29.700 -0.076 0.000 0.743 87 E HN 0.491 nan 8.360 nan 0.000 0.453 88 L N 0.707 121.805 121.223 -0.208 0.000 2.027 88 L HA -0.196 4.147 4.340 0.005 0.000 0.206 88 L C 2.427 178.982 176.870 -0.525 0.000 1.074 88 L CA 0.592 55.166 54.840 -0.443 0.000 0.745 88 L CB -0.297 41.549 42.059 -0.354 0.000 0.898 88 L HN 0.210 nan 8.230 nan 0.000 0.433 89 I N 0.214 120.671 120.570 -0.189 0.000 2.163 89 I HA -0.310 3.863 4.170 0.005 0.000 0.243 89 I C 2.239 178.331 176.117 -0.041 0.000 1.085 89 I CA 1.596 62.882 61.300 -0.024 0.000 1.347 89 I CB -1.107 36.887 38.000 -0.009 0.000 1.044 89 I HN 0.409 nan 8.210 nan 0.000 0.408 90 N N 0.959 119.619 118.700 -0.067 0.000 2.244 90 N HA -0.101 4.642 4.740 0.005 0.000 0.183 90 N C 1.907 177.376 175.510 -0.068 0.000 1.016 90 N CA 1.439 54.468 53.050 -0.036 0.000 0.866 90 N CB -0.385 38.090 38.487 -0.022 0.000 0.980 90 N HN 0.424 nan 8.380 nan 0.000 0.430 91 G N -0.299 108.398 108.800 -0.171 0.000 2.403 91 G HA2 -0.195 3.768 3.960 0.005 0.000 0.216 91 G HA3 -0.195 3.768 3.960 0.005 0.000 0.216 91 G C 1.138 175.959 174.900 -0.131 0.000 1.154 91 G CA 0.302 45.290 45.100 -0.186 0.000 0.784 91 G HN 0.230 nan 8.290 nan 0.000 0.538 92 Y N 0.812 121.058 120.300 -0.089 0.000 2.181 92 Y HA 0.012 4.567 4.550 0.008 0.000 0.288 92 Y C 2.736 178.605 175.900 -0.052 0.000 1.146 92 Y CA 0.121 58.159 58.100 -0.103 0.000 1.164 92 Y CB -0.696 37.682 38.460 -0.137 0.000 0.982 92 Y HN 0.125 nan 8.280 nan 0.000 0.515 93 I N -0.271 120.376 120.570 0.129 0.000 2.151 93 I HA -0.353 3.820 4.170 0.005 0.000 0.243 93 I C 2.321 178.481 176.117 0.071 0.000 1.080 93 I CA 1.335 62.695 61.300 0.101 0.000 1.339 93 I CB -0.364 37.684 38.000 0.081 0.000 1.039 93 I HN 0.226 nan 8.210 nan 0.000 0.409 94 Q N 0.854 120.678 119.800 0.040 0.000 2.119 94 Q HA -0.175 4.169 4.340 0.005 0.000 0.201 94 Q C 2.140 178.158 176.000 0.030 0.000 0.972 94 Q CA 1.456 57.274 55.803 0.025 0.000 0.847 94 Q CB -0.341 28.398 28.738 0.001 0.000 0.903 94 Q HN 0.532 nan 8.270 nan 0.000 0.433 95 K N 0.148 120.569 120.400 0.036 0.000 2.148 95 K HA -0.001 4.322 4.320 0.005 0.000 0.204 95 K C 2.160 178.790 176.600 0.049 0.000 1.050 95 K CA 0.739 57.048 56.287 0.036 0.000 0.942 95 K CB -0.037 32.487 32.500 0.040 0.000 0.724 95 K HN 0.157 nan 8.250 nan 0.000 0.446 96 I N 1.139 121.751 120.570 0.069 0.000 2.353 96 I HA -0.235 3.939 4.170 0.005 0.000 0.248 96 I C 2.047 178.208 176.117 0.074 0.000 1.119 96 I CA 1.202 62.553 61.300 0.086 0.000 1.417 96 I CB -0.082 37.999 38.000 0.135 0.000 1.078 96 I HN 0.066 nan 8.210 nan 0.000 0.421 97 K N 0.588 121.026 120.400 0.064 0.000 2.097 97 K HA -0.114 4.209 4.320 0.005 0.000 0.205 97 K C 2.267 178.889 176.600 0.037 0.000 1.050 97 K CA 1.711 58.028 56.287 0.049 0.000 0.938 97 K CB -0.153 32.373 32.500 0.044 0.000 0.718 97 K HN 0.358 nan 8.250 nan 0.000 0.442 98 S N -0.705 115.014 115.700 0.033 0.000 2.489 98 S HA 0.018 4.491 4.470 0.005 0.000 0.228 98 S C 1.530 176.145 174.600 0.026 0.000 0.995 98 S CA 0.859 59.073 58.200 0.024 0.000 0.934 98 S CB 0.147 63.358 63.200 0.018 0.000 0.771 98 S HN 0.455 nan 8.310 nan 0.000 0.522 99 G N 1.008 109.828 108.800 0.033 0.000 2.176 99 G HA2 -0.307 3.657 3.960 0.005 0.000 0.232 99 G HA3 -0.307 3.657 3.960 0.005 0.000 0.232 99 G C 0.580 175.499 174.900 0.031 0.000 0.986 99 G CA 0.500 45.620 45.100 0.033 0.000 0.643 99 G HN 0.558 nan 8.290 nan 0.000 0.522 100 E N 0.045 120.262 120.200 0.028 0.000 2.110 100 E HA -0.064 4.290 4.350 0.005 0.000 0.193 100 E C 0.504 177.121 176.600 0.028 0.000 0.988 100 E CA 1.184 57.598 56.400 0.024 0.000 0.804 100 E CB 0.043 29.754 29.700 0.018 0.000 0.745 100 E HN 0.543 nan 8.360 nan 0.000 0.458 101 E N 0.646 120.866 120.200 0.034 0.000 2.312 101 E HA 0.144 4.497 4.350 0.005 0.000 0.267 101 E C -1.273 175.357 176.600 0.049 0.000 0.894 101 E CA -0.586 55.834 56.400 0.033 0.000 0.773 101 E CB 1.569 31.278 29.700 0.015 0.000 1.241 101 E HN 0.132 nan 8.360 nan 0.000 0.432 102 D N 1.701 122.133 120.400 0.053 0.000 2.225 102 D HA 0.060 4.703 4.640 0.005 0.000 0.248 102 D C 0.657 177.018 176.300 0.101 0.000 1.096 102 D CA -0.357 53.694 54.000 0.085 0.000 0.863 102 D CB 0.778 41.623 40.800 0.074 0.000 1.156 102 D HN 0.261 nan 8.370 nan 0.000 0.450 103 F N 3.849 123.807 119.950 0.015 0.000 2.027 103 F HA -0.224 4.303 4.527 0.000 0.000 0.297 103 F C 2.021 177.827 175.800 0.011 0.000 1.129 103 F CA 1.786 59.792 58.000 0.010 0.000 1.195 103 F CB 0.106 39.119 39.000 0.021 0.000 0.960 103 F HN 0.539 nan 8.300 nan 0.000 0.485 104 E N -0.715 119.681 120.200 0.327 0.000 2.208 104 E HA -0.133 4.221 4.350 0.005 0.000 0.193 104 E C 2.299 178.947 176.600 0.080 0.000 0.988 104 E CA 1.059 57.592 56.400 0.221 0.000 0.828 104 E CB -0.138 29.684 29.700 0.203 0.000 0.763 104 E HN 0.376 nan 8.360 nan 0.000 0.478 105 S N 1.132 116.871 115.700 0.065 0.000 2.368 105 S HA -0.099 4.375 4.470 0.005 0.000 0.224 105 S C 2.035 176.661 174.600 0.043 0.000 1.029 105 S CA 0.695 58.923 58.200 0.046 0.000 0.988 105 S CB -0.130 63.103 63.200 0.054 0.000 0.838 105 S HN 0.195 nan 8.310 nan 0.000 0.462 106 L N 1.109 122.330 121.223 -0.003 0.000 2.046 106 L HA -0.134 4.209 4.340 0.005 0.000 0.208 106 L C 2.807 179.651 176.870 -0.043 0.000 1.077 106 L CA 1.227 56.060 54.840 -0.012 0.000 0.747 106 L CB -0.668 41.214 42.059 -0.294 0.000 0.896 106 L HN 0.340 nan 8.230 nan 0.000 0.432 107 A N -1.150 121.567 122.820 -0.173 0.000 1.933 107 A HA -0.246 4.077 4.320 0.005 0.000 0.218 107 A C 2.504 180.078 177.584 -0.017 0.000 1.175 107 A CA 2.026 53.979 52.037 -0.139 0.000 0.628 107 A CB -0.697 18.231 19.000 -0.120 0.000 0.814 107 A HN 0.377 nan 8.150 nan 0.000 0.444 108 S N -1.468 114.226 115.700 -0.011 0.000 2.419 108 S HA -0.138 4.335 4.470 0.005 0.000 0.233 108 S C 1.844 176.419 174.600 -0.042 0.000 1.016 108 S CA 1.588 59.767 58.200 -0.035 0.000 0.974 108 S CB -0.183 62.995 63.200 -0.037 0.000 0.786 108 S HN 0.595 nan 8.310 nan 0.000 0.492 109 Q N -1.506 118.246 119.800 -0.080 0.000 2.316 109 Q HA 0.284 4.628 4.340 0.005 0.000 0.235 109 Q C 0.267 175.972 176.000 -0.493 0.000 0.863 109 Q CA 0.329 55.966 55.803 -0.276 0.000 0.939 109 Q CB 0.352 28.739 28.738 -0.584 0.000 1.108 109 Q HN 0.649 nan 8.270 nan 0.000 0.522 110 F N -0.420 119.552 119.950 0.035 0.000 2.746 110 F HA 0.266 4.795 4.527 0.002 0.000 0.320 110 F C 0.918 176.656 175.800 -0.104 0.000 1.097 110 F CA -0.396 57.557 58.000 -0.078 0.000 1.195 110 F CB 0.754 39.625 39.000 -0.215 0.000 1.056 110 F HN -0.258 nan 8.300 nan 0.000 0.562 111 S N 0.708 116.464 115.700 0.094 0.000 2.548 111 S HA 0.055 4.528 4.470 0.005 0.000 0.277 111 S C 1.013 175.670 174.600 0.095 0.000 1.315 111 S CA -0.422 57.794 58.200 0.027 0.000 1.050 111 S CB 0.469 63.653 63.200 -0.028 0.000 0.918 111 S HN 0.163 nan 8.310 nan 0.000 0.497 112 D N 2.421 122.793 120.400 -0.048 0.000 2.363 112 D HA 0.030 4.673 4.640 0.005 0.000 0.226 112 D C 0.598 176.945 176.300 0.077 0.000 1.020 112 D CA 0.256 54.188 54.000 -0.113 0.000 0.892 112 D CB -0.088 40.621 40.800 -0.151 0.000 0.900 112 D HN 0.451 nan 8.370 nan 0.000 0.531 113 C N 1.461 120.842 119.300 0.135 0.000 2.463 113 C HA 0.165 4.629 4.460 0.005 0.000 0.380 113 C C 2.388 177.550 174.990 0.286 0.000 1.264 113 C CA -0.194 58.939 59.018 0.191 0.000 2.161 113 C CB 0.512 28.355 27.740 0.172 0.000 2.515 113 C HN 0.329 nan 8.230 nan 0.000 0.565 114 S N 2.751 118.575 115.700 0.207 0.000 2.469 114 S HA -0.152 4.322 4.470 0.005 0.000 0.238 114 S C 1.612 176.190 174.600 -0.037 0.000 0.998 114 S CA 1.481 59.707 58.200 0.044 0.000 0.957 114 S CB -0.642 62.576 63.200 0.031 0.000 0.764 114 S HN 1.192 nan 8.310 nan 0.000 0.514 115 S N 1.812 117.552 115.700 0.067 0.000 2.537 115 S HA 0.140 4.613 4.470 0.005 0.000 0.240 115 S C 1.898 176.510 174.600 0.019 0.000 0.981 115 S CA 0.579 58.821 58.200 0.070 0.000 0.948 115 S CB -0.780 62.538 63.200 0.196 0.000 0.759 115 S HN 0.800 nan 8.310 nan 0.000 0.531 116 A N 3.344 126.152 122.820 -0.021 0.000 1.986 116 A HA -0.212 4.112 4.320 0.005 0.000 0.220 116 A C 2.218 179.681 177.584 -0.201 0.000 1.171 116 A CA 1.818 53.807 52.037 -0.079 0.000 0.640 116 A CB -0.809 18.166 19.000 -0.042 0.000 0.811 116 A HN 0.877 nan 8.150 nan 0.000 0.451 117 K N -0.677 119.552 120.400 -0.286 0.000 2.280 117 K HA 0.123 4.447 4.320 0.005 0.000 0.202 117 K C 1.188 177.711 176.600 -0.128 0.000 1.047 117 K CA 1.312 57.447 56.287 -0.253 0.000 0.942 117 K CB -0.293 32.053 32.500 -0.257 0.000 0.739 117 K HN 0.297 nan 8.250 nan 0.000 0.457 118 A N 1.633 124.411 122.820 -0.069 0.000 2.610 118 A HA 0.276 4.599 4.320 0.005 0.000 0.286 118 A C -0.296 177.298 177.584 0.016 0.000 1.306 118 A CA -0.592 51.434 52.037 -0.018 0.000 0.942 118 A CB -0.327 18.676 19.000 0.006 0.000 1.112 118 A HN 0.393 nan 8.150 nan 0.000 0.527 119 R N -1.577 118.923 120.500 -0.000 0.000 3.525 119 R HA -0.249 4.094 4.340 0.005 0.000 0.276 119 R C 1.101 177.465 176.300 0.107 0.000 1.116 119 R CA 0.673 56.795 56.100 0.037 0.000 0.745 119 R CB -2.344 27.982 30.300 0.042 0.000 1.185 119 R HN 1.671 nan 8.270 nan 0.000 0.454 120 G N -0.141 108.729 108.800 0.116 0.000 2.195 120 G HA2 -0.345 3.618 3.960 0.005 0.000 0.246 120 G HA3 -0.345 3.618 3.960 0.005 0.000 0.246 120 G C -0.112 174.960 174.900 0.287 0.000 0.984 120 G CA 0.212 45.444 45.100 0.221 0.000 0.633 120 G HN 0.542 nan 8.290 nan 0.000 0.525 121 D N 0.360 120.872 120.400 0.185 0.000 2.417 121 D HA 0.411 5.054 4.640 0.005 0.000 0.250 121 D C 1.604 177.999 176.300 0.157 0.000 1.166 121 D CA -0.105 53.992 54.000 0.163 0.000 0.881 121 D CB 0.357 41.215 40.800 0.097 0.000 1.164 121 D HN 0.160 nan 8.370 nan 0.000 0.467 122 L N 3.094 124.422 121.223 0.175 0.000 2.585 122 L HA 0.327 4.670 4.340 0.005 0.000 0.226 122 L C 1.488 178.447 176.870 0.148 0.000 1.113 122 L CA 0.231 55.151 54.840 0.132 0.000 0.876 122 L CB -0.695 41.418 42.059 0.091 0.000 1.072 122 L HN 0.763 nan 8.230 nan 0.000 0.468 123 G N 0.485 109.367 108.800 0.136 0.000 2.741 123 G HA2 -0.150 3.814 3.960 0.005 0.000 0.222 123 G HA3 -0.150 3.814 3.960 0.005 0.000 0.222 123 G C -0.176 174.810 174.900 0.142 0.000 1.364 123 G CA -0.445 44.719 45.100 0.108 0.000 0.866 123 G HN 0.407 nan 8.290 nan 0.000 0.555 124 A N -0.372 122.491 122.820 0.072 0.000 2.340 124 A HA 0.944 5.267 4.320 0.005 0.000 0.268 124 A C -0.116 177.551 177.584 0.138 0.000 1.100 124 A CA 0.804 52.833 52.037 -0.014 0.000 0.803 124 A CB 0.246 19.219 19.000 -0.046 0.000 1.043 124 A HN 2.152 nan 8.150 nan 0.000 0.488 125 F N -0.170 119.801 119.950 0.036 0.000 2.654 125 F HA 0.704 5.234 4.527 0.004 0.000 0.308 125 F C 0.075 175.990 175.800 0.193 0.000 1.108 125 F CA -0.542 57.512 58.000 0.090 0.000 0.957 125 F CB 0.910 39.965 39.000 0.091 0.000 1.309 125 F HN 0.624 nan 8.300 nan 0.000 0.446 126 S N 0.983 116.910 115.700 0.377 0.000 2.738 126 S HA 0.638 5.112 4.470 0.005 0.000 0.284 126 S C -0.126 174.702 174.600 0.379 0.000 1.146 126 S CA -1.120 57.287 58.200 0.345 0.000 0.997 126 S CB 1.083 64.385 63.200 0.169 0.000 1.081 126 S HN 0.817 nan 8.310 nan 0.000 0.553 127 R N -0.425 120.118 120.500 0.072 0.000 2.738 127 R HA 0.426 4.769 4.340 0.005 0.000 0.268 127 R C 1.284 177.606 176.300 0.037 0.000 1.062 127 R CA 0.911 56.976 56.100 -0.058 0.000 1.158 127 R CB -0.157 29.960 30.300 -0.304 0.000 1.046 127 R HN 1.239 nan 8.270 nan 0.000 0.493 128 G N 0.508 109.328 108.800 0.034 0.000 2.143 128 G HA2 -0.226 3.738 3.960 0.005 0.000 0.249 128 G HA3 -0.226 3.738 3.960 0.005 0.000 0.249 128 G C 0.526 175.451 174.900 0.041 0.000 0.981 128 G CA 0.226 45.342 45.100 0.027 0.000 0.665 128 G HN 0.543 nan 8.290 nan 0.000 0.528 129 Q N -1.091 118.750 119.800 0.069 0.000 2.606 129 Q HA 0.379 4.722 4.340 0.005 0.000 0.215 129 Q C 1.795 177.774 176.000 -0.035 0.000 0.908 129 Q CA 0.534 56.358 55.803 0.035 0.000 0.908 129 Q CB -0.121 28.670 28.738 0.088 0.000 1.120 129 Q HN 0.526 nan 8.270 nan 0.000 0.628 130 M N 1.573 121.130 119.600 -0.071 0.000 2.197 130 M HA 0.227 4.710 4.480 0.005 0.000 0.305 130 M C 0.363 176.623 176.300 -0.066 0.000 1.162 130 M CA -0.157 55.030 55.300 -0.189 0.000 1.099 130 M CB 0.048 32.444 32.600 -0.341 0.000 1.430 130 M HN 0.084 nan 8.290 nan 0.000 0.481 131 Q N 0.728 120.479 119.800 -0.081 0.000 2.349 131 Q HA -0.055 4.288 4.340 0.005 0.000 0.287 131 Q C 0.931 176.978 176.000 0.078 0.000 1.044 131 Q CA 0.371 56.180 55.803 0.009 0.000 0.918 131 Q CB 0.801 29.552 28.738 0.022 0.000 1.242 131 Q HN 0.497 nan 8.270 nan 0.000 0.405 132 K N 3.088 123.532 120.400 0.074 0.000 2.032 132 K HA -0.173 4.150 4.320 0.005 0.000 0.209 132 K C -0.952 175.715 176.600 0.112 0.000 1.048 132 K CA 1.574 57.912 56.287 0.084 0.000 0.927 132 K CB -0.557 31.978 32.500 0.059 0.000 0.712 132 K HN 0.406 nan 8.250 nan 0.000 0.441 133 P HA -0.132 nan 4.420 nan 0.000 0.218 133 P C 0.914 178.287 177.300 0.121 0.000 1.149 133 P CA 0.952 64.129 63.100 0.129 0.000 0.817 133 P CB -0.034 31.764 31.700 0.164 0.000 0.785 134 F N 0.948 120.879 119.950 -0.030 0.000 2.113 134 F HA -0.129 4.401 4.527 0.004 0.000 0.297 134 F C 2.372 178.187 175.800 0.025 0.000 1.103 134 F CA 1.509 59.446 58.000 -0.105 0.000 1.248 134 F CB -0.416 38.414 39.000 -0.282 0.000 0.999 134 F HN -0.115 nan 8.300 nan 0.000 0.475 135 E N 0.041 120.426 120.200 0.308 0.000 2.038 135 E HA -0.270 4.083 4.350 0.005 0.000 0.195 135 E C 1.814 178.611 176.600 0.329 0.000 1.000 135 E CA 1.899 58.541 56.400 0.403 0.000 0.803 135 E CB -0.274 29.601 29.700 0.292 0.000 0.750 135 E HN 0.358 nan 8.360 nan 0.000 0.448 136 D N 0.125 120.631 120.400 0.177 0.000 2.117 136 D HA -0.136 4.507 4.640 0.005 0.000 0.197 136 D C 1.832 178.197 176.300 0.109 0.000 0.987 136 D CA 1.410 55.491 54.000 0.134 0.000 0.829 136 D CB -0.371 40.478 40.800 0.082 0.000 0.961 136 D HN 0.332 nan 8.370 nan 0.000 0.460 137 A N 0.426 123.266 122.820 0.033 0.000 1.902 137 A HA -0.147 4.176 4.320 0.005 0.000 0.217 137 A C 2.453 180.003 177.584 -0.057 0.000 1.181 137 A CA 1.810 53.827 52.037 -0.033 0.000 0.623 137 A CB -0.530 18.402 19.000 -0.113 0.000 0.818 137 A HN 0.154 nan 8.150 nan 0.000 0.443 138 S N -0.962 114.693 115.700 -0.075 0.000 2.368 138 S HA -0.081 4.392 4.470 0.005 0.000 0.225 138 S C 1.536 176.065 174.600 -0.118 0.000 1.030 138 S CA 1.389 59.525 58.200 -0.107 0.000 0.999 138 S CB -0.486 62.751 63.200 0.062 0.000 0.844 138 S HN 0.547 nan 8.310 nan 0.000 0.459 139 F N 1.440 121.381 119.950 -0.015 0.000 2.407 139 F HA 0.139 4.671 4.527 0.008 0.000 0.299 139 F C 2.261 178.041 175.800 -0.034 0.000 1.097 139 F CA 0.556 58.539 58.000 -0.029 0.000 1.422 139 F CB -0.280 38.720 39.000 -0.002 0.000 1.067 139 F HN 0.178 nan 8.300 nan 0.000 0.539 140 A N -0.275 122.608 122.820 0.105 0.000 2.169 140 A HA 0.161 4.484 4.320 0.005 0.000 0.212 140 A C 0.994 178.578 177.584 0.000 0.000 1.153 140 A CA 0.104 52.172 52.037 0.052 0.000 0.756 140 A CB -0.611 18.415 19.000 0.045 0.000 0.813 140 A HN 0.178 nan 8.150 nan 0.000 0.471 141 L N 0.615 121.814 121.223 -0.041 0.000 2.417 141 L HA 0.272 4.615 4.340 0.005 0.000 0.268 141 L C 0.562 177.387 176.870 -0.074 0.000 1.158 141 L CA -0.517 54.283 54.840 -0.066 0.000 0.819 141 L CB 0.693 42.690 42.059 -0.104 0.000 1.112 141 L HN 0.300 nan 8.230 nan 0.000 0.458 142 R N 0.512 120.975 120.500 -0.062 0.000 2.560 142 R HA 0.267 4.611 4.340 0.005 0.000 0.270 142 R C -0.266 175.982 176.300 -0.087 0.000 1.074 142 R CA -0.680 55.381 56.100 -0.065 0.000 1.140 142 R CB 0.522 30.795 30.300 -0.045 0.000 1.073 142 R HN 0.505 nan 8.270 nan 0.000 0.527 143 T N 1.220 115.721 114.554 -0.088 0.000 2.908 143 T HA 0.147 4.500 4.350 0.005 0.000 0.301 143 T C 1.233 175.884 174.700 -0.082 0.000 1.019 143 T CA 1.387 63.430 62.100 -0.095 0.000 1.152 143 T CB 0.556 69.374 68.868 -0.083 0.000 0.966 143 T HN 0.882 nan 8.240 nan 0.000 0.540 144 G N 2.693 111.435 108.800 -0.097 0.000 2.175 144 G HA2 -0.213 3.750 3.960 0.005 0.000 0.244 144 G HA3 -0.213 3.750 3.960 0.005 0.000 0.244 144 G C -0.045 174.802 174.900 -0.088 0.000 0.982 144 G CA 0.209 45.258 45.100 -0.086 0.000 0.641 144 G HN 0.775 nan 8.290 nan 0.000 0.527 145 E N -0.016 120.127 120.200 -0.095 0.000 2.242 145 E HA 0.690 5.044 4.350 0.005 0.000 0.275 145 E C 0.140 176.675 176.600 -0.109 0.000 1.002 145 E CA -0.873 55.479 56.400 -0.079 0.000 0.841 145 E CB 0.721 30.385 29.700 -0.061 0.000 1.109 145 E HN 0.322 nan 8.360 nan 0.000 0.394 146 M N 3.015 122.572 119.600 -0.072 0.000 2.436 146 M HA 0.288 4.772 4.480 0.005 0.000 0.331 146 M C -0.365 175.933 176.300 -0.003 0.000 1.135 146 M CA -0.514 54.752 55.300 -0.057 0.000 0.987 146 M CB 1.475 34.080 32.600 0.009 0.000 1.687 146 M HN 0.626 nan 8.290 nan 0.000 0.445 147 S N 2.995 118.701 115.700 0.010 0.000 2.624 147 S HA 0.670 5.143 4.470 0.005 0.000 0.263 147 S C 0.385 175.023 174.600 0.064 0.000 1.287 147 S CA -0.389 57.825 58.200 0.023 0.000 0.990 147 S CB 0.947 64.146 63.200 -0.002 0.000 0.950 147 S HN 0.875 nan 8.310 nan 0.000 0.561 148 G N -0.028 108.808 108.800 0.059 0.000 2.494 148 G HA2 0.529 4.493 3.960 0.005 0.000 0.270 148 G HA3 0.529 4.493 3.960 0.005 0.000 0.270 148 G C -2.892 172.049 174.900 0.068 0.000 1.423 148 G CA -1.790 43.354 45.100 0.073 0.000 1.055 148 G HN 0.615 nan 8.290 nan 0.000 0.536 149 P HA 0.263 nan 4.420 nan 0.000 0.264 149 P C -0.668 176.607 177.300 -0.041 0.000 1.193 149 P CA -0.079 62.992 63.100 -0.049 0.000 0.763 149 P CB 1.107 32.777 31.700 -0.050 0.000 0.810 150 V N 5.060 124.904 119.914 -0.117 0.000 2.487 150 V HA 0.397 4.521 4.120 0.005 0.000 0.298 150 V C -0.416 175.674 176.094 -0.005 0.000 1.028 150 V CA -0.381 61.939 62.300 0.033 0.000 0.860 150 V CB 0.987 32.835 31.823 0.042 0.000 0.991 150 V HN 0.322 nan 8.190 nan 0.000 0.427 151 F N 3.171 123.250 119.950 0.215 0.000 2.427 151 F HA 0.697 5.228 4.527 0.007 0.000 0.346 151 F C 0.755 176.697 175.800 0.236 0.000 1.120 151 F CA -0.326 57.814 58.000 0.233 0.000 1.033 151 F CB 2.030 41.124 39.000 0.156 0.000 1.126 151 F HN 0.590 nan 8.300 nan 0.000 0.462 152 T N -2.091 112.719 114.554 0.426 0.000 2.864 152 T HA 0.308 4.661 4.350 0.005 0.000 0.289 152 T C 0.454 175.306 174.700 0.254 0.000 1.082 152 T CA -0.827 61.465 62.100 0.319 0.000 1.009 152 T CB 1.580 70.647 68.868 0.332 0.000 1.234 152 T HN 0.327 nan 8.240 nan 0.000 0.526 153 D N 0.624 121.128 120.400 0.173 0.000 2.263 153 D HA -0.028 4.616 4.640 0.005 0.000 0.208 153 D C 2.032 178.377 176.300 0.075 0.000 0.971 153 D CA 1.071 55.142 54.000 0.118 0.000 0.867 153 D CB -0.277 40.569 40.800 0.077 0.000 0.929 153 D HN 0.503 nan 8.370 nan 0.000 0.492 154 S N -0.716 115.043 115.700 0.099 0.000 2.428 154 S HA 0.265 4.739 4.470 0.005 0.000 0.230 154 S C 1.255 175.807 174.600 -0.080 0.000 1.014 154 S CA 0.720 58.935 58.200 0.024 0.000 0.957 154 S CB 0.547 63.798 63.200 0.085 0.000 0.784 154 S HN 0.520 nan 8.310 nan 0.000 0.499 155 G N 0.391 109.173 108.800 -0.031 0.000 2.347 155 G HA2 0.187 4.150 3.960 0.005 0.000 0.224 155 G HA3 0.187 4.150 3.960 0.005 0.000 0.224 155 G C -1.779 173.104 174.900 -0.028 0.000 1.318 155 G CA -0.963 44.075 45.100 -0.103 0.000 1.016 155 G HN 0.180 nan 8.290 nan 0.000 0.469 156 I N 1.589 122.076 120.570 -0.140 0.000 2.433 156 I HA 0.500 4.674 4.170 0.005 0.000 0.292 156 I C -0.302 175.696 176.117 -0.198 0.000 1.001 156 I CA -0.852 60.321 61.300 -0.211 0.000 1.119 156 I CB 1.882 39.715 38.000 -0.277 0.000 1.289 156 I HN 0.440 nan 8.210 nan 0.000 0.438 157 H N 5.878 124.929 119.070 -0.033 0.000 2.731 157 H HA 0.643 5.202 4.556 0.005 0.000 0.368 157 H C -0.750 174.627 175.328 0.083 0.000 1.168 157 H CA -0.826 55.296 56.048 0.123 0.000 1.181 157 H CB 3.048 33.031 29.762 0.368 0.000 1.743 157 H HN 0.502 nan 8.280 nan 0.000 0.547 158 I N -0.040 120.703 120.570 0.288 0.000 2.530 158 I HA 0.566 4.739 4.170 0.005 0.000 0.297 158 I C -0.779 175.624 176.117 0.477 0.000 1.011 158 I CA -0.922 60.559 61.300 0.301 0.000 1.107 158 I CB 1.841 40.006 38.000 0.276 0.000 1.285 158 I HN 0.320 nan 8.210 nan 0.000 0.436 159 I N 5.740 126.489 120.570 0.298 0.000 2.509 159 I HA 0.436 4.609 4.170 0.005 0.000 0.293 159 I C -1.103 174.957 176.117 -0.095 0.000 1.020 159 I CA -0.850 60.541 61.300 0.150 0.000 1.088 159 I CB 2.327 40.240 38.000 -0.144 0.000 1.267 159 I HN 0.475 nan 8.210 nan 0.000 0.430 160 L N 6.546 127.553 121.223 -0.359 0.000 2.319 160 L HA 0.497 4.840 4.340 0.005 0.000 0.281 160 L C -0.227 176.470 176.870 -0.289 0.000 1.005 160 L CA -0.270 54.235 54.840 -0.559 0.000 0.828 160 L CB 1.233 42.567 42.059 -1.209 0.000 1.227 160 L HN 0.568 nan 8.230 nan 0.000 0.415 161 R N 2.279 122.649 120.500 -0.216 0.000 2.298 161 R HA 0.339 4.682 4.340 0.005 0.000 0.310 161 R C 0.458 176.660 176.300 -0.164 0.000 1.068 161 R CA 0.740 56.732 56.100 -0.181 0.000 0.957 161 R CB 0.872 31.060 30.300 -0.187 0.000 1.003 161 R HN 0.888 nan 8.270 nan 0.000 0.454 162 T N -0.222 114.247 114.554 -0.141 0.000 2.990 162 T HA 0.232 4.585 4.350 0.005 0.000 0.249 162 T C 0.196 174.834 174.700 -0.104 0.000 1.039 162 T CA -0.043 61.991 62.100 -0.110 0.000 1.036 162 T CB 0.337 69.158 68.868 -0.078 0.000 0.994 162 T HN 0.644 nan 8.240 nan 0.000 0.489 163 E N 0.000 120.121 120.200 -0.132 0.000 2.725 163 E HA 0.000 4.353 4.350 0.005 0.000 0.291 163 E CA 0.000 56.323 56.400 -0.128 0.000 0.976 163 E CB 0.000 29.636 29.700 -0.107 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440