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 3kav_1_D DATA FIRST_RESID 31 DATA SEQUENCE QAPEERCRLA AQACIRACER YLALCTESSR EQRQHAGDCA DLCRLAALLX DATA SEQUENCE ERRSPWAPAA CELAARYALA CAERCDGDEP LERECAGACR RFVEACRPLL 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 31 Q HA 0.000 nan 4.340 nan 0.000 0.214 31 Q C 0.000 176.002 176.000 0.003 0.000 1.003 31 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 31 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 32 A N 2.780 125.602 122.820 0.002 0.000 1.873 32 A HA 0.035 4.359 4.320 0.006 0.000 0.215 32 A C -0.084 177.503 177.584 0.005 0.000 1.186 32 A CA 1.691 53.730 52.037 0.004 0.000 0.616 32 A CB -1.261 17.740 19.000 0.002 0.000 0.823 32 A HN 0.507 nan 8.150 nan 0.000 0.442 33 P HA -0.160 nan 4.420 nan 0.000 0.222 33 P C 1.143 178.444 177.300 0.002 0.000 1.147 33 P CA 1.384 64.483 63.100 -0.002 0.000 0.790 33 P CB -0.038 31.656 31.700 -0.010 0.000 0.780 34 E N 0.133 120.337 120.200 0.007 0.000 2.152 34 E HA -0.194 4.159 4.350 0.006 0.000 0.192 34 E C 2.064 178.681 176.600 0.028 0.000 0.983 34 E CA 0.695 57.104 56.400 0.016 0.000 0.818 34 E CB 0.030 29.738 29.700 0.014 0.000 0.758 34 E HN 0.053 nan 8.360 nan 0.000 0.467 35 E N 1.093 121.306 120.200 0.023 0.000 2.107 35 E HA -0.189 4.165 4.350 0.006 0.000 0.191 35 E C 1.971 178.592 176.600 0.035 0.000 0.982 35 E CA 1.644 58.060 56.400 0.027 0.000 0.809 35 E CB -0.119 29.593 29.700 0.019 0.000 0.756 35 E HN 0.280 nan 8.360 nan 0.000 0.459 36 R N -0.379 120.139 120.500 0.030 0.000 2.115 36 R HA 0.024 4.368 4.340 0.006 0.000 0.226 36 R C 2.601 178.936 176.300 0.058 0.000 1.100 36 R CA 1.169 57.291 56.100 0.036 0.000 0.980 36 R CB -1.451 28.863 30.300 0.023 0.000 0.875 36 R HN 0.261 nan 8.270 nan 0.000 0.445 37 C N 1.057 120.389 119.300 0.054 0.000 2.429 37 C HA 0.051 4.514 4.460 0.006 0.000 0.277 37 C C 2.871 177.968 174.990 0.178 0.000 1.262 37 C CA 1.014 60.083 59.018 0.085 0.000 1.733 37 C CB -0.863 26.895 27.740 0.030 0.000 2.010 37 C HN 0.692 nan 8.230 nan 0.000 0.483 38 R N -0.171 120.402 120.500 0.121 0.000 2.083 38 R HA -0.127 4.217 4.340 0.006 0.000 0.237 38 R C 2.083 178.440 176.300 0.095 0.000 1.137 38 R CA 1.833 58.001 56.100 0.113 0.000 0.951 38 R CB -0.464 29.877 30.300 0.068 0.000 0.851 38 R HN 0.439 nan 8.270 nan 0.000 0.434 39 L N 0.823 122.092 121.223 0.077 0.000 2.046 39 L HA -0.068 4.275 4.340 0.006 0.000 0.208 39 L C 2.563 179.480 176.870 0.078 0.000 1.077 39 L CA 2.057 56.932 54.840 0.059 0.000 0.747 39 L CB -0.939 41.148 42.059 0.046 0.000 0.896 39 L HN 0.309 nan 8.230 nan 0.000 0.432 40 A N -0.922 121.972 122.820 0.124 0.000 1.978 40 A HA -0.175 4.149 4.320 0.006 0.000 0.220 40 A C 2.439 180.147 177.584 0.205 0.000 1.170 40 A CA 1.824 53.968 52.037 0.178 0.000 0.636 40 A CB -0.787 18.346 19.000 0.223 0.000 0.810 40 A HN 0.420 nan 8.150 nan 0.000 0.448 41 A N -0.982 121.949 122.820 0.185 0.000 1.930 41 A HA -0.108 4.215 4.320 0.006 0.000 0.215 41 A C 2.091 179.592 177.584 -0.139 0.000 1.176 41 A CA 1.334 53.288 52.037 -0.138 0.000 0.632 41 A CB -0.432 18.515 19.000 -0.088 0.000 0.819 41 A HN 0.623 nan 8.150 nan 0.000 0.445 42 Q N -0.506 119.273 119.800 -0.036 0.000 2.119 42 Q HA -0.093 4.251 4.340 0.006 0.000 0.201 42 Q C 2.385 178.368 176.000 -0.028 0.000 0.972 42 Q CA 1.282 57.066 55.803 -0.032 0.000 0.847 42 Q CB -0.349 28.387 28.738 -0.003 0.000 0.903 42 Q HN 0.678 nan 8.270 nan 0.000 0.433 43 A N 0.379 123.194 122.820 -0.007 0.000 1.898 43 A HA -0.204 4.120 4.320 0.006 0.000 0.216 43 A C 2.305 179.881 177.584 -0.014 0.000 1.181 43 A CA 1.310 53.349 52.037 0.003 0.000 0.620 43 A CB -1.154 17.862 19.000 0.027 0.000 0.819 43 A HN 0.572 nan 8.150 nan 0.000 0.442 44 C N 0.196 119.468 119.300 -0.046 0.000 2.436 44 C HA -0.114 4.350 4.460 0.006 0.000 0.277 44 C C 2.686 177.624 174.990 -0.086 0.000 1.241 44 C CA 1.211 60.181 59.018 -0.080 0.000 1.721 44 C CB -1.490 26.133 27.740 -0.195 0.000 2.043 44 C HN 0.730 nan 8.230 nan 0.000 0.472 45 I N 0.901 121.405 120.570 -0.110 0.000 2.226 45 I HA -0.124 4.050 4.170 0.006 0.000 0.245 45 I C 2.544 178.643 176.117 -0.030 0.000 1.100 45 I CA 2.147 63.401 61.300 -0.076 0.000 1.374 45 I CB -0.850 37.102 38.000 -0.080 0.000 1.057 45 I HN 0.256 nan 8.210 nan 0.000 0.413 46 R N 0.896 121.383 120.500 -0.021 0.000 2.070 46 R HA -0.092 4.252 4.340 0.006 0.000 0.233 46 R C 2.441 178.751 176.300 0.017 0.000 1.137 46 R CA 1.814 57.914 56.100 0.001 0.000 0.945 46 R CB -0.626 29.675 30.300 0.002 0.000 0.845 46 R HN 0.597 nan 8.270 nan 0.000 0.430 47 A N -0.020 122.809 122.820 0.015 0.000 1.908 47 A HA -0.213 4.111 4.320 0.006 0.000 0.218 47 A C 2.435 180.056 177.584 0.061 0.000 1.181 47 A CA 1.723 53.780 52.037 0.034 0.000 0.627 47 A CB -0.959 18.051 19.000 0.018 0.000 0.818 47 A HN 0.567 nan 8.150 nan 0.000 0.445 48 C N -0.859 118.458 119.300 0.029 0.000 2.432 48 C HA -0.082 4.382 4.460 0.006 0.000 0.277 48 C C 2.673 177.735 174.990 0.120 0.000 1.249 48 C CA 1.138 60.189 59.018 0.055 0.000 1.725 48 C CB -1.303 26.438 27.740 0.001 0.000 2.028 48 C HN 0.689 nan 8.230 nan 0.000 0.477 49 E N 0.284 120.524 120.200 0.067 0.000 2.038 49 E HA -0.242 4.111 4.350 0.006 0.000 0.195 49 E C 2.339 178.979 176.600 0.067 0.000 1.000 49 E CA 1.204 57.638 56.400 0.057 0.000 0.803 49 E CB -0.198 29.518 29.700 0.027 0.000 0.750 49 E HN 0.470 nan 8.360 nan 0.000 0.448 50 R N -0.069 120.471 120.500 0.068 0.000 2.096 50 R HA -0.224 4.120 4.340 0.006 0.000 0.240 50 R C 2.285 178.628 176.300 0.072 0.000 1.139 50 R CA 1.810 57.944 56.100 0.057 0.000 0.952 50 R CB -0.521 29.815 30.300 0.059 0.000 0.854 50 R HN 0.273 nan 8.270 nan 0.000 0.436 51 Y N 0.659 120.959 120.300 -0.000 0.000 2.165 51 Y HA -0.237 4.321 4.550 0.013 0.000 0.286 51 Y C 1.710 177.609 175.900 -0.001 0.000 1.155 51 Y CA 1.728 59.828 58.100 0.001 0.000 1.164 51 Y CB -0.160 38.303 38.460 0.005 0.000 0.978 51 Y HN 0.048 nan 8.280 nan 0.000 0.513 52 L N -0.664 120.602 121.223 0.072 0.000 2.056 52 L HA -0.193 4.150 4.340 0.006 0.000 0.207 52 L C 2.699 179.523 176.870 -0.076 0.000 1.078 52 L CA 1.273 56.107 54.840 -0.010 0.000 0.749 52 L CB -0.765 41.332 42.059 0.063 0.000 0.901 52 L HN 0.360 nan 8.230 nan 0.000 0.433 53 A N -0.954 121.840 122.820 -0.044 0.000 1.935 53 A HA -0.024 4.300 4.320 0.006 0.000 0.214 53 A C 1.954 179.498 177.584 -0.066 0.000 1.178 53 A CA 0.816 52.825 52.037 -0.046 0.000 0.640 53 A CB -0.083 18.905 19.000 -0.020 0.000 0.825 53 A HN 0.234 nan 8.150 nan 0.000 0.447 54 L N -0.891 120.287 121.223 -0.076 0.000 2.253 54 L HA 0.141 4.485 4.340 0.006 0.000 0.205 54 L C 1.444 178.243 176.870 -0.119 0.000 1.078 54 L CA 0.144 54.939 54.840 -0.075 0.000 0.805 54 L CB -1.923 40.112 42.059 -0.040 0.000 0.963 54 L HN 0.419 nan 8.230 nan 0.000 0.459 55 C N 1.846 121.017 119.300 -0.214 0.000 2.596 55 C HA 0.182 4.646 4.460 0.006 0.000 0.414 55 C C 1.962 176.822 174.990 -0.217 0.000 1.396 55 C CA 0.726 59.580 59.018 -0.273 0.000 1.698 55 C CB -0.231 27.142 27.740 -0.612 0.000 2.572 55 C HN 0.674 nan 8.230 nan 0.000 0.604 56 T N 0.403 114.873 114.554 -0.140 0.000 3.129 56 T HA 0.190 4.543 4.350 0.006 0.000 0.267 56 T C 0.571 175.222 174.700 -0.082 0.000 1.018 56 T CA 0.347 62.387 62.100 -0.100 0.000 0.903 56 T CB -0.268 68.562 68.868 -0.064 0.000 1.067 56 T HN 0.924 nan 8.240 nan 0.000 0.549 57 E N 0.778 120.924 120.200 -0.092 0.000 2.810 57 E HA 0.246 4.599 4.350 0.006 0.000 0.214 57 E C 0.131 176.704 176.600 -0.044 0.000 0.980 57 E CA -0.575 55.794 56.400 -0.052 0.000 1.159 57 E CB 0.327 30.012 29.700 -0.025 0.000 1.047 57 E HN 0.387 nan 8.360 nan 0.000 0.484 58 S N 0.941 116.583 115.700 -0.096 0.000 2.545 58 S HA 0.340 4.814 4.470 0.006 0.000 0.275 58 S C 0.537 175.126 174.600 -0.019 0.000 1.299 58 S CA -0.350 57.823 58.200 -0.045 0.000 1.048 58 S CB 1.357 64.435 63.200 -0.204 0.000 0.938 58 S HN 0.333 nan 8.310 nan 0.000 0.496 59 S N 2.630 118.338 115.700 0.013 0.000 2.661 59 S HA 0.309 4.782 4.470 0.006 0.000 0.265 59 S C 1.526 176.120 174.600 -0.010 0.000 1.225 59 S CA -0.849 57.346 58.200 -0.007 0.000 0.986 59 S CB 0.553 63.743 63.200 -0.016 0.000 1.008 59 S HN 0.909 nan 8.310 nan 0.000 0.565 60 R N 0.372 120.861 120.500 -0.018 0.000 2.092 60 R HA -0.071 4.272 4.340 0.006 0.000 0.231 60 R C 1.582 177.866 176.300 -0.027 0.000 1.119 60 R CA 1.688 57.779 56.100 -0.014 0.000 0.970 60 R CB -1.218 29.075 30.300 -0.012 0.000 0.864 60 R HN 0.711 nan 8.270 nan 0.000 0.440 61 E N 1.422 121.581 120.200 -0.069 0.000 2.077 61 E HA -0.147 4.206 4.350 0.006 0.000 0.193 61 E C 2.181 178.603 176.600 -0.297 0.000 0.989 61 E CA 1.616 57.914 56.400 -0.169 0.000 0.800 61 E CB -0.063 29.516 29.700 -0.202 0.000 0.746 61 E HN 0.532 nan 8.360 nan 0.000 0.452 62 Q N -0.440 119.257 119.800 -0.172 0.000 2.119 62 Q HA -0.107 4.236 4.340 0.006 0.000 0.201 62 Q C 2.344 178.411 176.000 0.111 0.000 0.972 62 Q CA 1.183 56.947 55.803 -0.065 0.000 0.847 62 Q CB -0.124 28.675 28.738 0.102 0.000 0.903 62 Q HN 0.129 nan 8.270 nan 0.000 0.433 63 R N 0.476 121.043 120.500 0.112 0.000 2.081 63 R HA -0.217 4.126 4.340 0.006 0.000 0.235 63 R C 2.322 178.687 176.300 0.108 0.000 1.131 63 R CA 1.697 57.876 56.100 0.132 0.000 0.960 63 R CB 0.006 30.338 30.300 0.054 0.000 0.856 63 R HN 0.160 nan 8.270 nan 0.000 0.436 64 Q N -0.515 119.333 119.800 0.080 0.000 2.020 64 Q HA -0.205 4.138 4.340 0.006 0.000 0.202 64 Q C 1.737 177.841 176.000 0.174 0.000 0.982 64 Q CA 1.999 57.866 55.803 0.107 0.000 0.838 64 Q CB -0.170 28.637 28.738 0.115 0.000 0.899 64 Q HN 0.431 nan 8.270 nan 0.000 0.423 65 H N -0.374 118.694 119.070 -0.003 0.000 2.290 65 H HA -0.044 4.514 4.556 0.003 0.000 0.298 65 H C 1.809 177.121 175.328 -0.026 0.000 1.087 65 H CA 1.707 57.741 56.048 -0.024 0.000 1.291 65 H CB -0.835 28.916 29.762 -0.018 0.000 1.369 65 H HN 0.455 nan 8.280 nan 0.000 0.492 66 A N 0.281 123.178 122.820 0.129 0.000 1.933 66 A HA -0.090 4.234 4.320 0.006 0.000 0.218 66 A C 2.758 180.378 177.584 0.059 0.000 1.175 66 A CA 1.675 53.745 52.037 0.055 0.000 0.628 66 A CB -1.120 17.946 19.000 0.111 0.000 0.814 66 A HN 0.507 nan 8.150 nan 0.000 0.444 67 G N -0.253 108.591 108.800 0.075 0.000 2.404 67 G HA2 -0.188 3.776 3.960 0.006 0.000 0.215 67 G HA3 -0.188 3.776 3.960 0.006 0.000 0.215 67 G C 1.134 176.040 174.900 0.009 0.000 1.174 67 G CA 1.124 46.249 45.100 0.042 0.000 0.780 67 G HN 0.460 nan 8.290 nan 0.000 0.537 68 D N -0.137 120.261 120.400 -0.003 0.000 2.144 68 D HA -0.096 4.548 4.640 0.006 0.000 0.200 68 D C 2.407 178.677 176.300 -0.050 0.000 0.978 68 D CA 0.848 54.820 54.000 -0.047 0.000 0.833 68 D CB -0.639 40.099 40.800 -0.104 0.000 0.961 68 D HN 0.265 nan 8.370 nan 0.000 0.470 69 C N 1.350 120.628 119.300 -0.037 0.000 2.413 69 C HA -0.099 4.365 4.460 0.006 0.000 0.276 69 C C 2.949 177.902 174.990 -0.062 0.000 1.236 69 C CA 1.537 60.535 59.018 -0.033 0.000 1.735 69 C CB -1.043 26.685 27.740 -0.020 0.000 2.031 69 C HN 0.350 nan 8.230 nan 0.000 0.474 70 A N 0.384 123.174 122.820 -0.050 0.000 1.908 70 A HA -0.212 4.112 4.320 0.006 0.000 0.218 70 A C 1.887 179.435 177.584 -0.060 0.000 1.181 70 A CA 2.369 54.369 52.037 -0.062 0.000 0.627 70 A CB -0.818 18.165 19.000 -0.028 0.000 0.818 70 A HN 0.693 nan 8.150 nan 0.000 0.445 71 D N -0.014 120.363 120.400 -0.038 0.000 2.104 71 D HA -0.133 4.510 4.640 0.006 0.000 0.194 71 D C 1.972 178.255 176.300 -0.028 0.000 0.994 71 D CA 1.270 55.253 54.000 -0.028 0.000 0.830 71 D CB -0.398 40.389 40.800 -0.022 0.000 0.959 71 D HN 0.464 nan 8.370 nan 0.000 0.452 72 L N 0.373 121.580 121.223 -0.027 0.000 2.017 72 L HA -0.187 4.157 4.340 0.006 0.000 0.208 72 L C 2.788 179.635 176.870 -0.038 0.000 1.073 72 L CA 0.952 55.791 54.840 -0.001 0.000 0.745 72 L CB -0.440 41.646 42.059 0.045 0.000 0.894 72 L HN 0.102 nan 8.230 nan 0.000 0.432 73 C N -0.365 118.849 119.300 -0.144 0.000 2.411 73 C HA -0.153 4.310 4.460 0.006 0.000 0.279 73 C C 2.910 177.816 174.990 -0.140 0.000 1.288 73 C CA 0.676 59.522 59.018 -0.286 0.000 1.764 73 C CB -1.141 26.305 27.740 -0.490 0.000 1.974 73 C HN 0.427 nan 8.230 nan 0.000 0.498 74 R N 0.227 120.677 120.500 -0.083 0.000 2.073 74 R HA -0.112 4.231 4.340 0.006 0.000 0.234 74 R C 2.135 178.432 176.300 -0.005 0.000 1.134 74 R CA 1.288 57.365 56.100 -0.039 0.000 0.952 74 R CB -0.589 29.695 30.300 -0.027 0.000 0.850 74 R HN 0.450 nan 8.270 nan 0.000 0.433 75 L N 0.885 122.113 121.223 0.008 0.000 1.994 75 L HA -0.106 4.237 4.340 0.006 0.000 0.208 75 L C 2.322 179.227 176.870 0.059 0.000 1.071 75 L CA 2.073 56.936 54.840 0.038 0.000 0.745 75 L CB -0.684 41.404 42.059 0.048 0.000 0.892 75 L HN 0.143 nan 8.230 nan 0.000 0.431 76 A N -0.188 122.674 122.820 0.070 0.000 1.892 76 A HA -0.213 4.111 4.320 0.006 0.000 0.218 76 A C 2.474 180.117 177.584 0.099 0.000 1.188 76 A CA 2.321 54.428 52.037 0.118 0.000 0.631 76 A CB -1.413 17.708 19.000 0.201 0.000 0.822 76 A HN 0.646 nan 8.150 nan 0.000 0.447 77 A N -0.738 122.119 122.820 0.062 0.000 1.933 77 A HA -0.053 4.270 4.320 0.006 0.000 0.218 77 A C 2.227 179.835 177.584 0.041 0.000 1.175 77 A CA 1.509 53.576 52.037 0.050 0.000 0.628 77 A CB -0.538 18.470 19.000 0.013 0.000 0.814 77 A HN 0.547 nan 8.150 nan 0.000 0.444 78 L N -0.527 120.717 121.223 0.035 0.000 2.056 78 L HA 0.021 4.365 4.340 0.006 0.000 0.207 78 L C 1.088 177.978 176.870 0.034 0.000 1.078 78 L CA 0.576 55.433 54.840 0.029 0.000 0.749 78 L CB -0.262 41.813 42.059 0.028 0.000 0.901 78 L HN 0.339 nan 8.230 nan 0.000 0.433 82 R N 1.960 122.457 120.500 -0.005 0.000 2.363 82 R HA 0.275 4.619 4.340 0.006 0.000 0.236 82 R C -0.038 176.241 176.300 -0.035 0.000 0.966 82 R CA -0.260 55.827 56.100 -0.022 0.000 1.100 82 R CB 0.031 30.314 30.300 -0.028 0.000 1.125 82 R HN -0.090 nan 8.270 nan 0.000 0.514 83 R N 0.591 121.078 120.500 -0.022 0.000 3.610 83 R HA -0.163 4.181 4.340 0.006 0.000 0.274 83 R C -0.192 176.074 176.300 -0.056 0.000 1.123 83 R CA 1.110 57.193 56.100 -0.028 0.000 0.747 83 R CB -2.736 27.546 30.300 -0.030 0.000 1.149 83 R HN 0.520 nan 8.270 nan 0.000 0.471 84 S N 1.435 117.097 115.700 -0.064 0.000 2.558 84 S HA 0.175 4.648 4.470 0.006 0.000 0.288 84 S C -0.374 174.157 174.600 -0.115 0.000 1.318 84 S CA -0.798 57.323 58.200 -0.131 0.000 1.056 84 S CB 0.947 64.088 63.200 -0.098 0.000 0.853 84 S HN 0.201 nan 8.310 nan 0.000 0.505 85 P HA 0.040 nan 4.420 nan 0.000 0.233 85 P C 0.397 177.740 177.300 0.073 0.000 1.167 85 P CA 0.672 63.702 63.100 -0.116 0.000 0.770 85 P CB 0.021 31.605 31.700 -0.193 0.000 0.837 86 W N -0.130 121.176 121.300 0.011 0.000 3.278 86 W HA 0.443 5.106 4.660 0.004 0.000 0.308 86 W C 2.023 178.552 176.519 0.018 0.000 1.253 86 W CA -0.529 56.824 57.345 0.013 0.000 1.759 86 W CB -1.375 28.093 29.460 0.014 0.000 1.093 86 W HN -0.004 nan 8.180 nan 0.000 0.648 87 A N 2.516 125.446 122.820 0.182 0.000 1.892 87 A HA -0.199 4.125 4.320 0.006 0.000 0.218 87 A C 0.353 178.007 177.584 0.116 0.000 1.188 87 A CA 2.020 54.135 52.037 0.129 0.000 0.631 87 A CB -1.897 17.149 19.000 0.078 0.000 0.822 87 A HN 0.064 nan 8.150 nan 0.000 0.447 88 P HA -0.175 nan 4.420 nan 0.000 0.215 88 P C 1.636 178.974 177.300 0.063 0.000 1.153 88 P CA 2.032 65.170 63.100 0.064 0.000 0.853 88 P CB -0.216 31.515 31.700 0.051 0.000 0.788 89 A N 0.849 123.721 122.820 0.086 0.000 1.865 89 A HA -0.115 4.208 4.320 0.006 0.000 0.217 89 A C 2.577 180.198 177.584 0.062 0.000 1.191 89 A CA 2.582 54.652 52.037 0.055 0.000 0.623 89 A CB -1.647 17.376 19.000 0.038 0.000 0.826 89 A HN 0.239 nan 8.150 nan 0.000 0.444 90 A N -0.874 122.005 122.820 0.100 0.000 1.865 90 A HA -0.222 4.102 4.320 0.006 0.000 0.217 90 A C 2.313 179.972 177.584 0.125 0.000 1.191 90 A CA 1.801 53.904 52.037 0.110 0.000 0.623 90 A CB -1.468 17.611 19.000 0.131 0.000 0.826 90 A HN 0.646 nan 8.150 nan 0.000 0.444 91 C N -0.809 118.567 119.300 0.128 0.000 2.403 91 C HA -0.115 4.348 4.460 0.006 0.000 0.279 91 C C 2.628 177.661 174.990 0.071 0.000 1.269 91 C CA 1.337 60.439 59.018 0.140 0.000 1.774 91 C CB -1.329 26.446 27.740 0.059 0.000 1.993 91 C HN 0.779 nan 8.230 nan 0.000 0.496 92 E N 0.109 120.329 120.200 0.033 0.000 2.107 92 E HA -0.133 4.221 4.350 0.006 0.000 0.191 92 E C 2.120 178.716 176.600 -0.007 0.000 0.982 92 E CA 0.589 56.982 56.400 -0.011 0.000 0.809 92 E CB -0.134 29.553 29.700 -0.022 0.000 0.756 92 E HN 0.658 nan 8.360 nan 0.000 0.459 93 L N -0.018 121.228 121.223 0.037 0.000 2.156 93 L HA -0.040 4.303 4.340 0.006 0.000 0.208 93 L C 2.287 179.240 176.870 0.138 0.000 1.095 93 L CA 1.081 55.953 54.840 0.054 0.000 0.770 93 L CB -0.152 41.970 42.059 0.104 0.000 0.914 93 L HN 0.191 nan 8.230 nan 0.000 0.439 94 A N -0.386 122.550 122.820 0.193 0.000 1.897 94 A HA -0.062 4.261 4.320 0.006 0.000 0.215 94 A C 2.416 180.223 177.584 0.372 0.000 1.181 94 A CA 1.294 53.505 52.037 0.290 0.000 0.620 94 A CB -0.737 18.474 19.000 0.353 0.000 0.821 94 A HN 0.486 nan 8.150 nan 0.000 0.443 95 A N 0.098 123.093 122.820 0.291 0.000 1.877 95 A HA -0.191 4.132 4.320 0.006 0.000 0.216 95 A C 2.244 179.853 177.584 0.041 0.000 1.186 95 A CA 1.884 53.996 52.037 0.125 0.000 0.620 95 A CB -0.608 18.321 19.000 -0.119 0.000 0.822 95 A HN 0.571 nan 8.150 nan 0.000 0.443 96 R N -1.775 118.684 120.500 -0.069 0.000 2.112 96 R HA -0.234 4.109 4.340 0.006 0.000 0.242 96 R C 1.766 177.921 176.300 -0.242 0.000 1.137 96 R CA 2.394 58.356 56.100 -0.230 0.000 0.944 96 R CB -0.475 29.569 30.300 -0.427 0.000 0.857 96 R HN 0.558 nan 8.270 nan 0.000 0.435 97 Y N -0.378 119.932 120.300 0.017 0.000 2.519 97 Y HA 0.215 4.768 4.550 0.005 0.000 0.287 97 Y C 2.200 178.100 175.900 -0.001 0.000 1.128 97 Y CA 0.411 58.498 58.100 -0.022 0.000 1.282 97 Y CB -0.195 38.235 38.460 -0.051 0.000 1.027 97 Y HN 0.245 nan 8.280 nan 0.000 0.551 98 A N -0.431 122.501 122.820 0.187 0.000 1.969 98 A HA -0.135 4.189 4.320 0.006 0.000 0.218 98 A C 2.121 179.773 177.584 0.112 0.000 1.169 98 A CA 1.239 53.376 52.037 0.167 0.000 0.635 98 A CB -0.798 18.396 19.000 0.325 0.000 0.810 98 A HN 0.380 nan 8.150 nan 0.000 0.445 99 L N -0.510 120.762 121.223 0.082 0.000 2.027 99 L HA -0.040 4.304 4.340 0.006 0.000 0.206 99 L C 2.868 179.770 176.870 0.053 0.000 1.074 99 L CA 1.851 56.718 54.840 0.046 0.000 0.745 99 L CB -0.658 41.405 42.059 0.008 0.000 0.898 99 L HN 0.359 nan 8.230 nan 0.000 0.433 100 A N -1.642 121.220 122.820 0.070 0.000 1.902 100 A HA -0.290 4.033 4.320 0.006 0.000 0.217 100 A C 2.532 180.189 177.584 0.122 0.000 1.181 100 A CA 1.776 53.868 52.037 0.093 0.000 0.623 100 A CB -1.539 17.525 19.000 0.107 0.000 0.818 100 A HN 0.625 nan 8.150 nan 0.000 0.443 101 C N -0.728 118.630 119.300 0.096 0.000 2.413 101 C HA 0.002 4.465 4.460 0.006 0.000 0.278 101 C C 3.206 178.213 174.990 0.030 0.000 1.224 101 C CA 1.535 60.606 59.018 0.088 0.000 1.732 101 C CB -1.347 26.413 27.740 0.034 0.000 2.050 101 C HN 0.699 nan 8.230 nan 0.000 0.463 102 A N -0.050 122.779 122.820 0.015 0.000 1.940 102 A HA -0.231 4.092 4.320 0.006 0.000 0.219 102 A C 1.969 179.556 177.584 0.005 0.000 1.176 102 A CA 2.102 54.135 52.037 -0.007 0.000 0.631 102 A CB -0.810 18.198 19.000 0.012 0.000 0.814 102 A HN 0.822 nan 8.150 nan 0.000 0.446 103 E N -0.904 119.315 120.200 0.031 0.000 2.204 103 E HA -0.135 4.219 4.350 0.006 0.000 0.195 103 E C 2.074 178.696 176.600 0.036 0.000 0.990 103 E CA 0.907 57.328 56.400 0.035 0.000 0.821 103 E CB -0.066 29.662 29.700 0.046 0.000 0.750 103 E HN 0.529 nan 8.360 nan 0.000 0.477 104 R N -0.932 119.597 120.500 0.049 0.000 2.282 104 R HA 0.163 4.506 4.340 0.006 0.000 0.195 104 R C 1.613 177.903 176.300 -0.017 0.000 0.909 104 R CA 0.237 56.355 56.100 0.030 0.000 1.039 104 R CB 0.402 30.742 30.300 0.067 0.000 1.015 104 R HN 0.183 nan 8.270 nan 0.000 0.513 105 C N 1.174 120.436 119.300 -0.063 0.000 2.791 105 C HA 0.068 4.532 4.460 0.006 0.000 0.288 105 C C 0.852 175.791 174.990 -0.085 0.000 1.271 105 C CA -0.553 58.373 59.018 -0.153 0.000 1.726 105 C CB -0.327 27.123 27.740 -0.483 0.000 2.145 105 C HN 0.445 nan 8.230 nan 0.000 0.572 106 D N 0.728 121.100 120.400 -0.046 0.000 2.329 106 D HA 0.493 5.136 4.640 0.006 0.000 0.246 106 D C 0.300 176.618 176.300 0.029 0.000 1.111 106 D CA 0.463 54.462 54.000 -0.002 0.000 0.941 106 D CB 1.699 42.497 40.800 -0.004 0.000 1.169 106 D HN 0.347 nan 8.370 nan 0.000 0.441 107 G N -0.038 108.788 108.800 0.043 0.000 2.726 107 G HA2 0.101 4.064 3.960 0.006 0.000 0.198 107 G HA3 0.101 4.064 3.960 0.006 0.000 0.198 107 G C -0.101 174.820 174.900 0.036 0.000 1.195 107 G CA -0.329 44.796 45.100 0.041 0.000 0.951 107 G HN 0.410 nan 8.290 nan 0.000 0.532 108 D N 0.658 121.078 120.400 0.034 0.000 2.213 108 D HA 0.070 4.714 4.640 0.006 0.000 0.205 108 D C 0.577 176.896 176.300 0.031 0.000 0.961 108 D CA 0.650 54.666 54.000 0.028 0.000 0.853 108 D CB 0.348 41.161 40.800 0.021 0.000 0.967 108 D HN 0.445 nan 8.370 nan 0.000 0.496 109 E N 2.023 122.247 120.200 0.039 0.000 2.373 109 E HA 0.029 4.383 4.350 0.006 0.000 0.267 109 E C -1.476 175.154 176.600 0.050 0.000 1.032 109 E CA -1.389 55.035 56.400 0.040 0.000 0.889 109 E CB 1.153 30.878 29.700 0.042 0.000 0.984 109 E HN 0.020 nan 8.360 nan 0.000 0.425 110 P HA -0.193 nan 4.420 nan 0.000 0.218 110 P C 1.317 178.655 177.300 0.063 0.000 1.148 110 P CA 1.230 64.356 63.100 0.043 0.000 0.822 110 P CB 0.204 31.923 31.700 0.032 0.000 0.784 111 L N -0.334 120.936 121.223 0.078 0.000 2.083 111 L HA -0.165 4.178 4.340 0.006 0.000 0.209 111 L C 2.628 179.629 176.870 0.217 0.000 1.083 111 L CA 1.673 56.588 54.840 0.126 0.000 0.752 111 L CB -0.799 41.316 42.059 0.092 0.000 0.899 111 L HN -0.005 nan 8.230 nan 0.000 0.433 112 E N -0.540 119.778 120.200 0.197 0.000 2.076 112 E HA -0.127 4.227 4.350 0.006 0.000 0.190 112 E C 2.298 178.935 176.600 0.061 0.000 0.979 112 E CA 0.580 57.089 56.400 0.182 0.000 0.807 112 E CB 0.025 29.828 29.700 0.171 0.000 0.761 112 E HN 0.399 nan 8.360 nan 0.000 0.454 113 R N 1.184 121.718 120.500 0.056 0.000 2.073 113 R HA -0.130 4.213 4.340 0.006 0.000 0.234 113 R C 2.196 178.511 176.300 0.025 0.000 1.134 113 R CA 1.476 57.595 56.100 0.032 0.000 0.952 113 R CB -0.252 30.067 30.300 0.032 0.000 0.850 113 R HN 0.207 nan 8.270 nan 0.000 0.433 114 E N 0.311 120.534 120.200 0.038 0.000 2.110 114 E HA -0.234 4.120 4.350 0.006 0.000 0.193 114 E C 2.199 178.811 176.600 0.020 0.000 0.988 114 E CA 1.314 57.734 56.400 0.033 0.000 0.804 114 E CB -0.303 29.424 29.700 0.045 0.000 0.745 114 E HN 0.335 nan 8.360 nan 0.000 0.458 115 C N 0.904 120.208 119.300 0.007 0.000 2.436 115 C HA -0.083 4.381 4.460 0.006 0.000 0.277 115 C C 2.950 177.902 174.990 -0.063 0.000 1.241 115 C CA 1.293 60.278 59.018 -0.055 0.000 1.721 115 C CB -0.956 26.658 27.740 -0.209 0.000 2.043 115 C HN 0.500 nan 8.230 nan 0.000 0.472 116 A N 0.427 123.208 122.820 -0.065 0.000 1.902 116 A HA 0.077 4.401 4.320 0.006 0.000 0.217 116 A C 2.493 180.078 177.584 0.001 0.000 1.181 116 A CA 2.254 54.270 52.037 -0.035 0.000 0.623 116 A CB -1.583 17.400 19.000 -0.028 0.000 0.818 116 A HN 0.755 nan 8.150 nan 0.000 0.443 117 G N -0.438 108.367 108.800 0.008 0.000 2.446 117 G HA2 -0.048 3.915 3.960 0.006 0.000 0.217 117 G HA3 -0.048 3.915 3.960 0.006 0.000 0.217 117 G C 1.761 176.682 174.900 0.035 0.000 1.168 117 G CA 1.605 46.718 45.100 0.021 0.000 0.771 117 G HN 0.848 nan 8.290 nan 0.000 0.551 118 A N -0.228 122.611 122.820 0.032 0.000 1.933 118 A HA -0.065 4.258 4.320 0.006 0.000 0.218 118 A C 2.598 180.232 177.584 0.082 0.000 1.175 118 A CA 1.795 53.860 52.037 0.046 0.000 0.628 118 A CB -0.950 18.064 19.000 0.023 0.000 0.814 118 A HN 0.432 nan 8.150 nan 0.000 0.444 119 C N -0.981 118.357 119.300 0.064 0.000 2.436 119 C HA -0.081 4.382 4.460 0.006 0.000 0.277 119 C C 2.889 177.972 174.990 0.155 0.000 1.241 119 C CA 1.150 60.236 59.018 0.113 0.000 1.721 119 C CB -1.288 26.488 27.740 0.061 0.000 2.043 119 C HN 0.633 nan 8.230 nan 0.000 0.472 120 R N 0.405 120.956 120.500 0.085 0.000 2.083 120 R HA -0.117 4.227 4.340 0.006 0.000 0.237 120 R C 2.434 178.769 176.300 0.057 0.000 1.137 120 R CA 1.354 57.489 56.100 0.058 0.000 0.951 120 R CB -0.362 29.957 30.300 0.032 0.000 0.851 120 R HN 0.558 nan 8.270 nan 0.000 0.434 121 R N -0.219 120.325 120.500 0.072 0.000 2.105 121 R HA -0.167 4.176 4.340 0.006 0.000 0.239 121 R C 2.158 178.513 176.300 0.092 0.000 1.135 121 R CA 1.642 57.781 56.100 0.066 0.000 0.967 121 R CB -0.406 29.937 30.300 0.071 0.000 0.861 121 R HN 0.199 nan 8.270 nan 0.000 0.442 122 F N 1.062 121.012 119.950 0.001 0.000 2.134 122 F HA -0.183 4.343 4.527 -0.001 0.000 0.299 122 F C 1.905 177.705 175.800 0.000 0.000 1.097 122 F CA 1.219 59.221 58.000 0.003 0.000 1.264 122 F CB -0.362 38.641 39.000 0.005 0.000 1.001 122 F HN -0.280 nan 8.300 nan 0.000 0.479 123 V N 0.427 120.234 119.914 -0.179 0.000 2.295 123 V HA -0.290 3.834 4.120 0.006 0.000 0.246 123 V C 2.357 178.311 176.094 -0.232 0.000 1.049 123 V CA 2.192 64.325 62.300 -0.278 0.000 1.024 123 V CB -0.891 30.887 31.823 -0.075 0.000 0.648 123 V HN 0.322 nan 8.190 nan 0.000 0.447 124 E N 0.681 120.807 120.200 -0.123 0.000 2.160 124 E HA -0.171 4.183 4.350 0.006 0.000 0.195 124 E C 1.967 178.500 176.600 -0.111 0.000 0.991 124 E CA 1.393 57.738 56.400 -0.091 0.000 0.810 124 E CB -0.345 29.329 29.700 -0.043 0.000 0.742 124 E HN 0.577 nan 8.360 nan 0.000 0.466 125 A N -0.938 121.795 122.820 -0.144 0.000 2.208 125 A HA -0.006 4.318 4.320 0.006 0.000 0.209 125 A C 2.082 179.550 177.584 -0.194 0.000 1.161 125 A CA 0.643 52.604 52.037 -0.127 0.000 0.782 125 A CB -0.357 18.603 19.000 -0.067 0.000 0.816 125 A HN 0.453 nan 8.150 nan 0.000 0.477 126 C N -0.821 118.292 119.300 -0.313 0.000 2.485 126 C HA 0.054 4.518 4.460 0.006 0.000 0.277 126 C C 2.655 177.545 174.990 -0.168 0.000 1.376 126 C CA 0.238 59.074 59.018 -0.303 0.000 1.759 126 C CB -1.066 26.403 27.740 -0.451 0.000 1.970 126 C HN 0.653 nan 8.230 nan 0.000 0.509 127 R N 1.967 122.383 120.500 -0.141 0.000 2.112 127 R HA -0.140 4.203 4.340 0.006 0.000 0.242 127 R C -0.670 175.590 176.300 -0.066 0.000 1.137 127 R CA 1.763 57.808 56.100 -0.091 0.000 0.944 127 R CB -2.007 28.248 30.300 -0.075 0.000 0.857 127 R HN 0.465 nan 8.270 nan 0.000 0.435 128 P HA -0.067 nan 4.420 nan 0.000 0.251 128 P C 0.253 177.532 177.300 -0.034 0.000 1.251 128 P CA 1.233 64.309 63.100 -0.040 0.000 0.763 128 P CB 0.018 31.697 31.700 -0.034 0.000 1.067 129 L N -2.212 118.985 121.223 -0.042 0.000 3.386 129 L HA 0.342 4.686 4.340 0.006 0.000 0.307 129 L C 0.695 177.549 176.870 -0.026 0.000 1.235 129 L CA -0.006 54.817 54.840 -0.028 0.000 1.056 129 L CB 0.618 42.660 42.059 -0.028 0.000 1.453 129 L HN -0.041 nan 8.230 nan 0.000 0.615 130 L N 0.000 121.201 121.223 -0.037 0.000 2.949 130 L HA 0.000 4.344 4.340 0.006 0.000 0.249 130 L CA 0.000 54.820 54.840 -0.034 0.000 0.813 130 L CB 0.000 42.028 42.059 -0.053 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502