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 3h3m_1_B DATA FIRST_RESID 19 DATA SEQUENCE PVLEIYQDIA NLTSRXLAAA NASNWDLVLN HGQEYVCLVE RLREXXXXXX DATA SEQUENCE LDEAARGXKF DLLVRILEND AAVRDLALPQ LARLSDLL 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.323 177.300 0.038 0.000 1.155 19 P CA 0.000 63.117 63.100 0.029 0.000 0.800 19 P CB 0.000 31.721 31.700 0.035 0.000 0.726 20 V N 0.437 120.384 119.914 0.055 0.000 2.944 20 V HA -0.162 3.958 4.120 -0.000 0.000 0.265 20 V C 1.844 178.044 176.094 0.176 0.000 1.125 20 V CA 1.755 64.104 62.300 0.083 0.000 1.145 20 V CB -0.901 30.997 31.823 0.125 0.000 0.725 20 V HN 0.363 nan 8.190 nan 0.000 0.510 21 L N 0.012 121.323 121.223 0.147 0.000 2.131 21 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 21 L C 2.913 179.850 176.870 0.113 0.000 1.092 21 L CA 1.797 56.728 54.840 0.151 0.000 0.759 21 L CB -1.200 40.903 42.059 0.073 0.000 0.903 21 L HN 0.543 nan 8.230 nan 0.000 0.435 22 E N 1.154 121.389 120.200 0.059 0.000 2.058 22 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 22 E C 1.937 178.540 176.600 0.004 0.000 0.997 22 E CA 1.903 58.317 56.400 0.025 0.000 0.801 22 E CB -0.797 28.908 29.700 0.008 0.000 0.746 22 E HN 0.542 nan 8.360 nan 0.000 0.450 23 I N -1.068 119.487 120.570 -0.026 0.000 2.113 23 I HA -0.210 3.960 4.170 -0.000 0.000 0.238 23 I C 2.680 178.714 176.117 -0.139 0.000 1.070 23 I CA 1.650 62.878 61.300 -0.120 0.000 1.332 23 I CB -0.460 37.413 38.000 -0.212 0.000 1.044 23 I HN 0.332 nan 8.210 nan 0.000 0.402 24 Y N 0.886 121.148 120.300 -0.062 0.000 2.193 24 Y HA -0.357 4.193 4.550 0.000 0.000 0.285 24 Y C 3.172 179.031 175.900 -0.069 0.000 1.166 24 Y CA 1.875 59.932 58.100 -0.071 0.000 1.181 24 Y CB -0.665 37.764 38.460 -0.052 0.000 0.976 24 Y HN 0.106 nan 8.280 nan 0.000 0.520 25 Q N 0.080 119.943 119.800 0.104 0.000 2.046 25 Q HA -0.186 4.154 4.340 -0.000 0.000 0.200 25 Q C 1.767 177.770 176.000 0.005 0.000 0.975 25 Q CA 1.916 57.745 55.803 0.044 0.000 0.836 25 Q CB -0.445 28.310 28.738 0.029 0.000 0.896 25 Q HN 0.595 nan 8.270 nan 0.000 0.428 26 D N -0.188 120.201 120.400 -0.018 0.000 2.144 26 D HA -0.057 4.583 4.640 -0.000 0.000 0.199 26 D C 1.858 178.121 176.300 -0.062 0.000 0.984 26 D CA 1.415 55.391 54.000 -0.039 0.000 0.834 26 D CB -0.214 40.558 40.800 -0.047 0.000 0.955 26 D HN 0.460 nan 8.370 nan 0.000 0.465 27 I N 1.338 121.845 120.570 -0.105 0.000 2.252 27 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 27 I C 2.582 178.658 176.117 -0.069 0.000 1.102 27 I CA 0.870 62.070 61.300 -0.166 0.000 1.385 27 I CB -0.238 37.564 38.000 -0.330 0.000 1.064 27 I HN -0.099 nan 8.210 nan 0.000 0.414 28 A N 1.311 124.118 122.820 -0.021 0.000 1.865 28 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 28 A C 2.107 179.686 177.584 -0.007 0.000 1.191 28 A CA 2.212 54.250 52.037 0.002 0.000 0.623 28 A CB -0.815 18.190 19.000 0.009 0.000 0.826 28 A HN 0.412 nan 8.150 nan 0.000 0.444 29 N N -0.206 118.483 118.700 -0.019 0.000 2.069 29 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 29 N C 1.596 177.071 175.510 -0.058 0.000 1.031 29 N CA 1.621 54.652 53.050 -0.033 0.000 0.852 29 N CB -0.701 37.767 38.487 -0.031 0.000 1.018 29 N HN 0.422 nan 8.380 nan 0.000 0.423 30 L N 1.276 122.465 121.223 -0.056 0.000 2.042 30 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 30 L C 2.287 179.114 176.870 -0.071 0.000 1.076 30 L CA 1.981 56.766 54.840 -0.093 0.000 0.749 30 L CB -1.287 40.764 42.059 -0.014 0.000 0.893 30 L HN 0.378 nan 8.230 nan 0.000 0.432 31 T N -4.744 109.822 114.554 0.022 0.000 2.995 31 T HA -0.069 4.281 4.350 -0.000 0.000 0.269 31 T C 1.896 176.603 174.700 0.010 0.000 1.091 31 T CA 1.222 63.360 62.100 0.063 0.000 1.128 31 T CB -0.566 68.376 68.868 0.124 0.000 0.891 31 T HN 0.351 nan 8.240 nan 0.000 0.492 32 S N 1.096 116.784 115.700 -0.019 0.000 2.355 32 S HA 0.094 4.564 4.470 -0.000 0.000 0.222 32 S C 1.406 175.974 174.600 -0.053 0.000 1.031 32 S CA 0.370 58.553 58.200 -0.028 0.000 0.993 32 S CB -0.230 62.953 63.200 -0.030 0.000 0.859 32 S HN 0.542 nan 8.310 nan 0.000 0.453 36 A N 0.549 123.362 122.820 -0.012 0.000 1.908 36 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 36 A C 2.242 179.796 177.584 -0.049 0.000 1.181 36 A CA 2.760 54.781 52.037 -0.026 0.000 0.627 36 A CB -0.938 18.048 19.000 -0.022 0.000 0.818 36 A HN 0.659 nan 8.150 nan 0.000 0.445 37 A N -0.142 122.655 122.820 -0.039 0.000 1.855 37 A HA 0.178 4.498 4.320 -0.000 0.000 0.215 37 A C 2.559 180.002 177.584 -0.235 0.000 1.191 37 A CA 2.192 54.173 52.037 -0.092 0.000 0.613 37 A CB -1.232 17.764 19.000 -0.006 0.000 0.829 37 A HN 1.141 nan 8.150 nan 0.000 0.442 38 A N 0.604 123.328 122.820 -0.159 0.000 1.884 38 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 38 A C 1.959 179.406 177.584 -0.229 0.000 1.197 38 A CA 2.008 53.930 52.037 -0.191 0.000 0.637 38 A CB -0.962 18.121 19.000 0.138 0.000 0.827 38 A HN 0.614 nan 8.150 nan 0.000 0.450 39 N N 0.117 118.760 118.700 -0.095 0.000 2.137 39 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 39 N C 1.619 177.053 175.510 -0.126 0.000 1.017 39 N CA 1.613 54.622 53.050 -0.067 0.000 0.859 39 N CB -0.371 38.093 38.487 -0.038 0.000 1.002 39 N HN 0.538 nan 8.380 nan 0.000 0.428 40 A N -0.070 122.633 122.820 -0.194 0.000 2.251 40 A HA 0.210 4.530 4.320 -0.000 0.000 0.209 40 A C 0.994 178.374 177.584 -0.340 0.000 1.187 40 A CA 0.205 52.119 52.037 -0.205 0.000 0.823 40 A CB 0.147 19.049 19.000 -0.165 0.000 0.846 40 A HN 0.110 nan 8.150 nan 0.000 0.486 41 S N -0.565 114.773 115.700 -0.604 0.000 3.476 41 S HA -0.154 4.316 4.470 -0.000 0.000 0.309 41 S C 0.224 174.077 174.600 -1.246 0.000 1.222 41 S CA 0.822 58.380 58.200 -1.071 0.000 0.922 41 S CB -1.775 61.210 63.200 -0.358 0.000 1.023 41 S HN 0.770 nan 8.310 nan 0.000 0.591 42 N N 0.315 118.489 118.700 -0.876 0.000 3.188 42 N HA 0.304 5.044 4.740 -0.000 0.000 0.279 42 N C 0.598 175.850 175.510 -0.430 0.000 1.213 42 N CA -0.534 52.209 53.050 -0.512 0.000 1.138 42 N CB -0.398 37.928 38.487 -0.268 0.000 1.417 42 N HN 0.560 nan 8.380 nan 0.000 0.526 43 W N 0.627 121.926 121.300 -0.001 0.000 2.374 43 W HA -0.091 4.569 4.660 -0.000 0.000 0.288 43 W C 1.619 178.131 176.519 -0.012 0.000 1.218 43 W CA -0.024 57.318 57.345 -0.004 0.000 1.245 43 W CB 0.147 29.602 29.460 -0.008 0.000 1.126 43 W HN 0.292 nan 8.180 nan 0.000 0.545 44 D N 0.460 120.949 120.400 0.149 0.000 2.104 44 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 44 D C 2.083 178.388 176.300 0.009 0.000 0.994 44 D CA 1.473 55.513 54.000 0.066 0.000 0.830 44 D CB -0.712 40.103 40.800 0.024 0.000 0.959 44 D HN 0.139 nan 8.370 nan 0.000 0.452 45 L N 0.805 122.009 121.223 -0.032 0.000 2.056 45 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 45 L C 2.302 179.150 176.870 -0.036 0.000 1.078 45 L CA 1.132 55.916 54.840 -0.095 0.000 0.749 45 L CB -0.380 41.623 42.059 -0.092 0.000 0.901 45 L HN -0.159 nan 8.230 nan 0.000 0.433 46 V N -0.207 119.753 119.914 0.076 0.000 2.282 46 V HA -0.348 3.772 4.120 -0.000 0.000 0.249 46 V C 2.612 178.781 176.094 0.124 0.000 1.057 46 V CA 2.198 64.597 62.300 0.165 0.000 1.032 46 V CB -0.709 31.254 31.823 0.232 0.000 0.645 46 V HN 0.449 nan 8.190 nan 0.000 0.447 47 L N 0.213 121.493 121.223 0.096 0.000 2.079 47 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 47 L C 2.555 179.438 176.870 0.022 0.000 1.081 47 L CA 1.959 56.833 54.840 0.056 0.000 0.752 47 L CB -0.648 41.444 42.059 0.055 0.000 0.896 47 L HN 0.457 nan 8.230 nan 0.000 0.433 48 N N -1.877 116.805 118.700 -0.031 0.000 2.216 48 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 48 N C 1.734 177.215 175.510 -0.049 0.000 1.017 48 N CA 0.683 53.688 53.050 -0.076 0.000 0.861 48 N CB -0.439 37.958 38.487 -0.149 0.000 0.986 48 N HN 0.468 nan 8.380 nan 0.000 0.428 49 H N -0.114 118.977 119.070 0.035 0.000 2.457 49 H HA 0.069 4.625 4.556 0.000 0.000 0.294 49 H C 2.517 177.886 175.328 0.070 0.000 1.064 49 H CA 1.141 57.219 56.048 0.051 0.000 1.330 49 H CB -0.794 28.999 29.762 0.053 0.000 1.395 49 H HN 0.439 nan 8.280 nan 0.000 0.541 50 G N 0.079 108.965 108.800 0.143 0.000 2.432 50 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 50 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 50 G C 1.843 176.800 174.900 0.095 0.000 1.135 50 G CA 0.582 45.724 45.100 0.069 0.000 0.767 50 G HN 0.319 nan 8.290 nan 0.000 0.550 51 Q N -0.347 119.501 119.800 0.081 0.000 2.084 51 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 51 Q C 2.585 178.644 176.000 0.100 0.000 0.978 51 Q CA 1.682 57.528 55.803 0.072 0.000 0.844 51 Q CB -0.357 28.407 28.738 0.043 0.000 0.898 51 Q HN 0.847 nan 8.270 nan 0.000 0.426 52 E N -1.266 119.009 120.200 0.126 0.000 2.072 52 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 52 E C 1.834 178.517 176.600 0.138 0.000 0.985 52 E CA 1.165 57.638 56.400 0.120 0.000 0.801 52 E CB -0.193 29.594 29.700 0.145 0.000 0.750 52 E HN 0.692 nan 8.360 nan 0.000 0.452 53 Y N 0.616 120.935 120.300 0.032 0.000 2.070 53 Y HA -0.293 4.257 4.550 -0.000 0.000 0.280 53 Y C 2.260 178.159 175.900 -0.003 0.000 1.148 53 Y CA 1.643 59.749 58.100 0.010 0.000 1.125 53 Y CB -0.354 38.119 38.460 0.022 0.000 0.975 53 Y HN -0.142 nan 8.280 nan 0.000 0.492 54 V N -0.231 119.893 119.914 0.349 0.000 2.282 54 V HA -0.418 3.702 4.120 -0.000 0.000 0.249 54 V C 2.781 178.925 176.094 0.083 0.000 1.057 54 V CA 2.021 64.446 62.300 0.208 0.000 1.032 54 V CB -1.019 30.886 31.823 0.136 0.000 0.645 54 V HN 0.846 nan 8.190 nan 0.000 0.447 55 C N -0.458 118.880 119.300 0.062 0.000 2.401 55 C HA -0.194 4.266 4.460 -0.000 0.000 0.276 55 C C 2.576 177.555 174.990 -0.018 0.000 1.233 55 C CA 1.577 60.608 59.018 0.021 0.000 1.753 55 C CB -1.205 26.550 27.740 0.025 0.000 2.029 55 C HN 0.573 nan 8.230 nan 0.000 0.478 56 L N 0.251 121.449 121.223 -0.042 0.000 2.056 56 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 56 L C 2.755 179.530 176.870 -0.159 0.000 1.078 56 L CA 1.314 56.087 54.840 -0.111 0.000 0.749 56 L CB -0.593 41.374 42.059 -0.154 0.000 0.901 56 L HN 0.245 nan 8.230 nan 0.000 0.433 57 V N -0.215 119.599 119.914 -0.166 0.000 2.332 57 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 57 V C 2.503 178.545 176.094 -0.086 0.000 1.055 57 V CA 1.708 63.916 62.300 -0.153 0.000 1.038 57 V CB -0.434 31.349 31.823 -0.066 0.000 0.651 57 V HN 0.456 nan 8.190 nan 0.000 0.450 58 E N -0.268 119.906 120.200 -0.043 0.000 2.152 58 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 58 E C 2.348 178.924 176.600 -0.040 0.000 0.983 58 E CA 0.927 57.311 56.400 -0.027 0.000 0.818 58 E CB -0.543 29.153 29.700 -0.005 0.000 0.758 58 E HN 0.424 nan 8.360 nan 0.000 0.467 59 R N 0.675 121.143 120.500 -0.052 0.000 2.159 59 R HA -0.045 4.295 4.340 -0.000 0.000 0.237 59 R C 2.421 178.675 176.300 -0.076 0.000 1.131 59 R CA 0.770 56.835 56.100 -0.057 0.000 0.982 59 R CB -1.087 29.176 30.300 -0.062 0.000 0.868 59 R HN 0.311 nan 8.270 nan 0.000 0.453 60 L N 0.189 121.347 121.223 -0.108 0.000 2.027 60 L HA 0.084 4.424 4.340 -0.000 0.000 0.206 60 L C 1.655 178.483 176.870 -0.070 0.000 1.074 60 L CA 1.264 56.028 54.840 -0.127 0.000 0.745 60 L CB -0.294 41.644 42.059 -0.201 0.000 0.898 60 L HN 0.222 nan 8.230 nan 0.000 0.433 61 R N 1.756 122.226 120.500 -0.051 0.000 4.219 61 R HA -0.082 4.258 4.340 -0.000 0.000 0.159 61 R C -0.160 176.129 176.300 -0.019 0.000 1.934 61 R CA 0.437 56.522 56.100 -0.025 0.000 1.395 61 R CB -1.019 29.271 30.300 -0.016 0.000 1.320 61 R HN 0.468 nan 8.270 nan 0.000 0.765 70 D N 0.130 120.532 120.400 0.003 0.000 2.384 70 D HA 0.201 4.841 4.640 -0.000 0.000 0.244 70 D C 0.881 177.179 176.300 -0.003 0.000 1.251 70 D CA 0.647 54.647 54.000 -0.001 0.000 0.961 70 D CB 1.219 42.020 40.800 0.001 0.000 1.116 70 D HN 0.811 nan 8.370 nan 0.000 0.484 71 E N -0.101 120.096 120.200 -0.006 0.000 2.046 71 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 71 E C 2.052 178.649 176.600 -0.005 0.000 0.982 71 E CA 1.249 57.644 56.400 -0.009 0.000 0.800 71 E CB -0.402 29.290 29.700 -0.013 0.000 0.756 71 E HN 0.547 nan 8.360 nan 0.000 0.449 72 A N 1.066 123.886 122.820 -0.001 0.000 1.917 72 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 72 A C 2.395 179.981 177.584 0.005 0.000 1.182 72 A CA 2.121 54.160 52.037 0.003 0.000 0.633 72 A CB -0.957 18.045 19.000 0.003 0.000 0.819 72 A HN 0.426 nan 8.150 nan 0.000 0.448 73 A N -0.654 122.167 122.820 0.003 0.000 1.968 73 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 73 A C 2.236 179.819 177.584 -0.001 0.000 1.169 73 A CA 1.242 53.281 52.037 0.003 0.000 0.638 73 A CB -0.354 18.650 19.000 0.006 0.000 0.812 73 A HN 0.557 nan 8.150 nan 0.000 0.446 74 R N -0.195 120.305 120.500 -0.000 0.000 2.119 74 R HA 0.040 4.380 4.340 -0.000 0.000 0.222 74 R C 1.533 177.852 176.300 0.032 0.000 1.088 74 R CA 0.415 56.516 56.100 0.001 0.000 0.984 74 R CB -0.478 29.815 30.300 -0.010 0.000 0.884 74 R HN 0.463 nan 8.270 nan 0.000 0.447 78 F N 3.726 123.563 119.950 -0.188 0.000 2.095 78 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 78 F C 1.517 177.255 175.800 -0.104 0.000 1.104 78 F CA 2.324 60.238 58.000 -0.143 0.000 1.232 78 F CB -0.127 38.819 39.000 -0.090 0.000 0.987 78 F HN 0.145 nan 8.300 nan 0.000 0.475 79 D N 0.520 120.805 120.400 -0.192 0.000 2.158 79 D HA -0.206 4.434 4.640 -0.000 0.000 0.197 79 D C 2.453 178.611 176.300 -0.236 0.000 0.995 79 D CA 1.531 55.404 54.000 -0.211 0.000 0.846 79 D CB -0.459 40.307 40.800 -0.057 0.000 0.941 79 D HN 0.354 nan 8.370 nan 0.000 0.456 80 L N 0.104 121.202 121.223 -0.208 0.000 2.095 80 L HA -0.058 4.282 4.340 -0.000 0.000 0.204 80 L C 2.539 179.317 176.870 -0.152 0.000 1.080 80 L CA 0.285 55.044 54.840 -0.134 0.000 0.759 80 L CB -0.212 41.800 42.059 -0.079 0.000 0.914 80 L HN 0.095 nan 8.230 nan 0.000 0.439 81 L N -0.103 120.959 121.223 -0.268 0.000 1.990 81 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 81 L C 2.573 179.290 176.870 -0.255 0.000 1.072 81 L CA 1.805 56.505 54.840 -0.233 0.000 0.755 81 L CB -0.284 41.580 42.059 -0.324 0.000 0.889 81 L HN 0.086 nan 8.230 nan 0.000 0.432 82 V N 0.003 119.641 119.914 -0.460 0.000 2.392 82 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 82 V C 2.730 178.722 176.094 -0.170 0.000 1.059 82 V CA 2.122 64.209 62.300 -0.355 0.000 1.051 82 V CB -0.736 30.812 31.823 -0.459 0.000 0.658 82 V HN 0.506 nan 8.190 nan 0.000 0.455 83 R N 0.016 120.428 120.500 -0.148 0.000 2.066 83 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 83 R C 2.264 178.546 176.300 -0.030 0.000 1.131 83 R CA 1.744 57.800 56.100 -0.072 0.000 0.955 83 R CB -0.348 29.915 30.300 -0.063 0.000 0.851 83 R HN 0.456 nan 8.270 nan 0.000 0.432 84 I N 0.992 121.552 120.570 -0.018 0.000 2.163 84 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 84 I C 2.237 178.387 176.117 0.053 0.000 1.085 84 I CA 1.365 62.689 61.300 0.040 0.000 1.347 84 I CB -0.271 37.764 38.000 0.059 0.000 1.044 84 I HN 0.244 nan 8.210 nan 0.000 0.408 85 L N 0.115 121.347 121.223 0.016 0.000 2.017 85 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 85 L C 2.543 179.423 176.870 0.016 0.000 1.073 85 L CA 1.608 56.460 54.840 0.020 0.000 0.745 85 L CB -0.681 41.373 42.059 -0.008 0.000 0.894 85 L HN 0.277 nan 8.230 nan 0.000 0.432 86 E N -0.048 120.150 120.200 -0.003 0.000 2.110 86 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 86 E C 1.931 178.542 176.600 0.018 0.000 0.988 86 E CA 1.127 57.529 56.400 0.003 0.000 0.804 86 E CB -0.054 29.641 29.700 -0.010 0.000 0.745 86 E HN 0.445 nan 8.360 nan 0.000 0.458 87 N N 0.892 119.608 118.700 0.027 0.000 2.171 87 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 87 N C 1.276 176.815 175.510 0.048 0.000 1.021 87 N CA 0.998 54.071 53.050 0.039 0.000 0.854 87 N CB -0.213 38.301 38.487 0.046 0.000 0.994 87 N HN 0.128 nan 8.380 nan 0.000 0.426 88 D N 0.748 121.182 120.400 0.057 0.000 2.117 88 D HA -0.056 4.584 4.640 -0.000 0.000 0.197 88 D C 1.775 178.092 176.300 0.028 0.000 0.987 88 D CA 1.155 55.180 54.000 0.042 0.000 0.829 88 D CB -0.301 40.532 40.800 0.055 0.000 0.961 88 D HN 0.228 nan 8.370 nan 0.000 0.460 89 A N 0.907 123.744 122.820 0.028 0.000 1.930 89 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 89 A C 2.293 179.893 177.584 0.025 0.000 1.175 89 A CA 1.992 54.042 52.037 0.021 0.000 0.627 89 A CB -0.632 18.380 19.000 0.019 0.000 0.815 89 A HN 0.226 nan 8.150 nan 0.000 0.443 90 A N -0.461 122.378 122.820 0.031 0.000 1.902 90 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 90 A C 2.210 179.827 177.584 0.056 0.000 1.181 90 A CA 1.771 53.831 52.037 0.038 0.000 0.623 90 A CB -0.856 18.165 19.000 0.034 0.000 0.818 90 A HN 0.376 nan 8.150 nan 0.000 0.443 91 V N 0.030 119.982 119.914 0.063 0.000 2.307 91 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 91 V C 2.604 178.743 176.094 0.075 0.000 1.045 91 V CA 2.130 64.490 62.300 0.099 0.000 1.024 91 V CB -0.857 31.026 31.823 0.100 0.000 0.651 91 V HN 0.509 nan 8.190 nan 0.000 0.449 92 R N 0.093 120.610 120.500 0.028 0.000 2.083 92 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 92 R C 2.090 178.389 176.300 -0.002 0.000 1.137 92 R CA 1.870 57.966 56.100 -0.006 0.000 0.951 92 R CB -0.557 29.736 30.300 -0.012 0.000 0.851 92 R HN 0.524 nan 8.270 nan 0.000 0.434 93 D N 0.597 121.007 120.400 0.018 0.000 2.178 93 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 93 D C 1.958 178.281 176.300 0.038 0.000 0.980 93 D CA 0.994 55.006 54.000 0.021 0.000 0.842 93 D CB -0.044 40.771 40.800 0.025 0.000 0.948 93 D HN 0.218 nan 8.370 nan 0.000 0.472 94 L N 0.368 121.636 121.223 0.076 0.000 2.049 94 L HA -0.033 4.307 4.340 -0.000 0.000 0.203 94 L C 2.547 179.482 176.870 0.108 0.000 1.074 94 L CA 1.053 55.975 54.840 0.137 0.000 0.749 94 L CB -0.383 41.815 42.059 0.232 0.000 0.907 94 L HN -0.052 nan 8.230 nan 0.000 0.439 95 A N -0.039 122.790 122.820 0.015 0.000 1.898 95 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 95 A C 2.216 179.628 177.584 -0.286 0.000 1.181 95 A CA 1.238 53.070 52.037 -0.343 0.000 0.620 95 A CB -0.611 18.106 19.000 -0.471 0.000 0.819 95 A HN 0.340 nan 8.150 nan 0.000 0.442 96 L N -0.668 120.463 121.223 -0.153 0.000 2.109 96 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 96 L C -0.588 176.226 176.870 -0.092 0.000 1.086 96 L CA 0.933 55.696 54.840 -0.128 0.000 0.760 96 L CB -1.426 40.582 42.059 -0.084 0.000 0.910 96 L HN 0.258 nan 8.230 nan 0.000 0.437 97 P HA -0.150 nan 4.420 nan 0.000 0.219 97 P C 1.492 178.766 177.300 -0.043 0.000 1.150 97 P CA 1.127 64.205 63.100 -0.037 0.000 0.814 97 P CB 0.019 31.713 31.700 -0.011 0.000 0.787 98 Q N -0.875 118.892 119.800 -0.055 0.000 2.084 98 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 98 Q C 2.051 177.994 176.000 -0.095 0.000 0.978 98 Q CA 1.045 56.817 55.803 -0.052 0.000 0.844 98 Q CB -0.877 27.841 28.738 -0.033 0.000 0.898 98 Q HN 0.187 nan 8.270 nan 0.000 0.426 99 L N 0.863 121.992 121.223 -0.157 0.000 2.056 99 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 99 L C 2.204 179.018 176.870 -0.094 0.000 1.078 99 L CA 1.969 56.716 54.840 -0.154 0.000 0.749 99 L CB -1.012 40.924 42.059 -0.205 0.000 0.901 99 L HN 0.112 nan 8.230 nan 0.000 0.433 100 A N 0.339 123.112 122.820 -0.078 0.000 1.908 100 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 100 A C 2.481 180.041 177.584 -0.041 0.000 1.181 100 A CA 2.041 54.047 52.037 -0.053 0.000 0.627 100 A CB -0.651 18.323 19.000 -0.043 0.000 0.818 100 A HN 0.627 nan 8.150 nan 0.000 0.445 101 R N -0.223 120.255 120.500 -0.036 0.000 2.161 101 R HA 0.133 4.473 4.340 -0.000 0.000 0.213 101 R C 1.667 177.954 176.300 -0.022 0.000 1.055 101 R CA 1.134 57.220 56.100 -0.023 0.000 0.996 101 R CB -0.495 29.796 30.300 -0.014 0.000 0.901 101 R HN 0.467 nan 8.270 nan 0.000 0.456 102 L N 1.398 122.602 121.223 -0.030 0.000 2.109 102 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 102 L C 2.411 179.264 176.870 -0.029 0.000 1.086 102 L CA 1.381 56.205 54.840 -0.027 0.000 0.760 102 L CB -0.438 41.601 42.059 -0.032 0.000 0.910 102 L HN 0.227 nan 8.230 nan 0.000 0.437 103 S N -0.389 115.288 115.700 -0.039 0.000 2.399 103 S HA -0.218 4.252 4.470 -0.000 0.000 0.231 103 S C 1.525 176.110 174.600 -0.025 0.000 1.022 103 S CA 1.507 59.686 58.200 -0.034 0.000 0.983 103 S CB -0.379 62.797 63.200 -0.040 0.000 0.803 103 S HN 0.428 nan 8.310 nan 0.000 0.480 104 D N 1.144 121.530 120.400 -0.023 0.000 2.144 104 D HA -0.063 4.577 4.640 -0.000 0.000 0.200 104 D C 1.825 178.117 176.300 -0.013 0.000 0.978 104 D CA 0.510 54.499 54.000 -0.017 0.000 0.833 104 D CB -0.254 40.536 40.800 -0.016 0.000 0.961 104 D HN 0.212 nan 8.370 nan 0.000 0.470 105 L N -0.013 121.203 121.223 -0.012 0.000 1.976 105 L HA 0.069 4.409 4.340 -0.000 0.000 0.209 105 L C 0.437 177.302 176.870 -0.009 0.000 1.071 105 L CA 1.374 56.209 54.840 -0.008 0.000 0.746 105 L CB -0.657 41.398 42.059 -0.006 0.000 0.890 105 L HN -0.001 nan 8.230 nan 0.000 0.432 106 L N 0.000 121.216 121.223 -0.011 0.000 2.949 106 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 106 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 106 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 106 L HN 0.000 nan 8.230 nan 0.000 0.502