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 1m4r_1_A DATA FIRST_RESID 38 DATA SEQUENCE SHcRLDKSNF QQPYITNRTF MLAKEASLAD NNTDVRLIGE KLFHGVSMSE DATA SEQUENCE RcYLMKQVLN FTLEEVLFPQ SDRFQPYMQE VVPFLARLSN RLSTcHIEGD DATA SEQUENCE DLHIQRNVQK LKDTVKKLGE SGEIKAIGEL DLLFMSLRNA cI 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 38 S HA 0.000 nan 4.470 nan 0.000 0.327 38 S C 0.000 174.514 174.600 -0.144 0.000 1.055 38 S CA 0.000 58.112 58.200 -0.146 0.000 1.107 38 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 39 H N -0.535 118.445 119.070 -0.149 0.000 2.646 39 H HA 0.548 5.104 4.556 -0.001 0.000 0.325 39 H C -0.161 175.143 175.328 -0.040 0.000 1.075 39 H CA -0.838 55.157 56.048 -0.089 0.000 1.421 39 H CB -0.299 29.436 29.762 -0.046 0.000 1.461 39 H HN 0.762 nan 8.280 nan 0.000 0.525 40 c N 5.218 123.784 118.600 -0.057 0.000 2.576 40 c HA 0.560 5.129 4.570 -0.002 0.000 0.401 40 c C 0.927 174.951 174.090 -0.111 0.000 1.314 40 c CA -0.118 56.168 56.329 -0.073 0.000 1.855 40 c CB -1.459 41.094 42.510 0.071 0.000 2.537 40 c HN 0.913 nan 8.230 nan 0.000 0.578 41 R N 2.406 122.808 120.500 -0.163 0.000 2.709 41 R HA 0.701 5.040 4.340 -0.002 0.000 0.270 41 R C -2.257 174.007 176.300 -0.060 0.000 1.038 41 R CA -0.621 55.418 56.100 -0.101 0.000 0.872 41 R CB 0.890 31.104 30.300 -0.143 0.000 1.259 41 R HN 0.732 nan 8.270 nan 0.000 0.473 42 L N 2.205 123.441 121.223 0.022 0.000 2.470 42 L HA 0.360 4.699 4.340 -0.002 0.000 0.268 42 L C -0.727 176.204 176.870 0.102 0.000 0.964 42 L CA -0.974 53.902 54.840 0.060 0.000 0.839 42 L CB 2.018 44.174 42.059 0.163 0.000 1.276 42 L HN 0.712 nan 8.230 nan 0.000 0.403 43 D N 2.788 123.214 120.400 0.043 0.000 2.472 43 D HA -0.077 4.562 4.640 -0.002 0.000 0.237 43 D C 0.790 177.156 176.300 0.111 0.000 1.141 43 D CA 0.303 54.337 54.000 0.057 0.000 0.875 43 D CB 1.361 42.174 40.800 0.022 0.000 1.192 43 D HN 0.554 nan 8.370 nan 0.000 0.450 44 K N 1.416 121.902 120.400 0.143 0.000 2.280 44 K HA -0.152 4.167 4.320 -0.002 0.000 0.202 44 K C 1.933 178.638 176.600 0.175 0.000 1.047 44 K CA 1.239 57.662 56.287 0.227 0.000 0.942 44 K CB 0.022 32.614 32.500 0.153 0.000 0.739 44 K HN 0.450 nan 8.250 nan 0.000 0.457 45 S N 0.587 116.332 115.700 0.075 0.000 2.440 45 S HA -0.131 4.339 4.470 -0.002 0.000 0.238 45 S C 1.511 176.099 174.600 -0.020 0.000 1.010 45 S CA 1.039 59.264 58.200 0.041 0.000 0.972 45 S CB -0.382 62.832 63.200 0.023 0.000 0.774 45 S HN 0.341 nan 8.310 nan 0.000 0.501 46 N N 1.105 119.703 118.700 -0.169 0.000 2.289 46 N HA -0.019 4.720 4.740 -0.002 0.000 0.184 46 N C 0.180 175.402 175.510 -0.481 0.000 1.016 46 N CA 1.168 53.969 53.050 -0.415 0.000 0.872 46 N CB -0.280 37.680 38.487 -0.879 0.000 0.973 46 N HN 0.585 nan 8.380 nan 0.000 0.433 47 F N -0.006 120.025 119.950 0.136 0.000 2.668 47 F HA 0.310 4.836 4.527 -0.002 0.000 0.301 47 F C 1.300 177.267 175.800 0.278 0.000 1.106 47 F CA -0.245 57.874 58.000 0.199 0.000 1.289 47 F CB 0.396 39.344 39.000 -0.087 0.000 1.006 47 F HN -0.162 nan 8.300 nan 0.000 0.535 48 Q N -0.160 119.796 119.800 0.260 0.000 2.171 48 Q HA 0.162 4.501 4.340 -0.002 0.000 0.218 48 Q C -0.032 176.034 176.000 0.110 0.000 0.822 48 Q CA -0.118 55.794 55.803 0.181 0.000 0.987 48 Q CB 0.672 29.487 28.738 0.129 0.000 1.144 48 Q HN 0.157 nan 8.270 nan 0.000 0.494 49 Q N 1.518 121.376 119.800 0.096 0.000 2.322 49 Q HA 0.147 4.486 4.340 -0.002 0.000 0.256 49 Q C -1.767 174.246 176.000 0.022 0.000 0.960 49 Q CA -2.054 53.775 55.803 0.044 0.000 0.934 49 Q CB 1.004 29.753 28.738 0.018 0.000 1.200 49 Q HN 0.049 nan 8.270 nan 0.000 0.435 50 P HA -0.246 nan 4.420 nan 0.000 0.215 50 P C 1.101 178.372 177.300 -0.048 0.000 1.153 50 P CA 1.332 64.416 63.100 -0.027 0.000 0.853 50 P CB 0.119 31.811 31.700 -0.014 0.000 0.788 51 Y N 0.814 121.059 120.300 -0.092 0.000 2.049 51 Y HA -0.198 4.350 4.550 -0.003 0.000 0.277 51 Y C 2.467 178.283 175.900 -0.140 0.000 1.143 51 Y CA 1.574 59.614 58.100 -0.100 0.000 1.115 51 Y CB -1.090 37.325 38.460 -0.074 0.000 0.975 51 Y HN -0.237 nan 8.280 nan 0.000 0.487 52 I N -0.247 120.237 120.570 -0.144 0.000 2.493 52 I HA -0.217 3.952 4.170 -0.002 0.000 0.254 52 I C 2.102 177.997 176.117 -0.369 0.000 1.160 52 I CA 1.855 62.952 61.300 -0.339 0.000 1.445 52 I CB -0.641 37.070 38.000 -0.481 0.000 1.086 52 I HN 0.309 nan 8.210 nan 0.000 0.433 53 T N 0.202 114.598 114.554 -0.263 0.000 2.821 53 T HA -0.148 4.201 4.350 -0.002 0.000 0.267 53 T C 1.756 176.305 174.700 -0.252 0.000 1.046 53 T CA 1.624 63.568 62.100 -0.260 0.000 1.139 53 T CB -0.419 68.341 68.868 -0.179 0.000 0.871 53 T HN 0.386 nan 8.240 nan 0.000 0.454 54 N N 1.023 119.546 118.700 -0.296 0.000 2.120 54 N HA -0.100 4.639 4.740 -0.002 0.000 0.188 54 N C 2.000 177.304 175.510 -0.343 0.000 1.024 54 N CA 1.000 53.866 53.050 -0.307 0.000 0.852 54 N CB -0.015 38.279 38.487 -0.321 0.000 1.003 54 N HN 0.036 nan 8.380 nan 0.000 0.424 55 R N -0.133 120.093 120.500 -0.456 0.000 2.081 55 R HA -0.023 4.316 4.340 -0.002 0.000 0.235 55 R C 2.033 178.176 176.300 -0.262 0.000 1.131 55 R CA 1.468 57.286 56.100 -0.469 0.000 0.960 55 R CB -1.424 28.628 30.300 -0.415 0.000 0.856 55 R HN 0.356 nan 8.270 nan 0.000 0.436 56 T N 1.091 115.545 114.554 -0.165 0.000 2.708 56 T HA -0.103 4.246 4.350 -0.002 0.000 0.266 56 T C 1.696 176.304 174.700 -0.153 0.000 1.037 56 T CA 1.367 63.414 62.100 -0.088 0.000 1.146 56 T CB -0.309 68.540 68.868 -0.032 0.000 0.865 56 T HN 0.079 nan 8.240 nan 0.000 0.435 57 F N 1.039 120.815 119.950 -0.291 0.000 2.234 57 F HA 0.087 4.613 4.527 -0.001 0.000 0.299 57 F C 2.410 178.089 175.800 -0.202 0.000 1.087 57 F CA 0.839 58.696 58.000 -0.237 0.000 1.340 57 F CB -0.589 38.256 39.000 -0.259 0.000 1.031 57 F HN 0.112 nan 8.300 nan 0.000 0.500 58 M N -1.035 118.505 119.600 -0.100 0.000 2.175 58 M HA -0.153 4.326 4.480 -0.002 0.000 0.264 58 M C 2.219 178.468 176.300 -0.084 0.000 1.063 58 M CA 1.171 56.369 55.300 -0.170 0.000 1.119 58 M CB -0.530 31.783 32.600 -0.479 0.000 1.377 58 M HN 0.218 nan 8.290 nan 0.000 0.415 59 L N 0.899 122.070 121.223 -0.086 0.000 2.056 59 L HA -0.027 4.312 4.340 -0.002 0.000 0.207 59 L C 2.508 179.290 176.870 -0.147 0.000 1.078 59 L CA 2.010 56.836 54.840 -0.023 0.000 0.749 59 L CB -0.904 41.154 42.059 -0.003 0.000 0.901 59 L HN 0.168 nan 8.230 nan 0.000 0.433 60 A N -0.394 122.329 122.820 -0.162 0.000 1.877 60 A HA -0.246 4.073 4.320 -0.002 0.000 0.216 60 A C 2.348 179.851 177.584 -0.136 0.000 1.186 60 A CA 1.938 53.863 52.037 -0.187 0.000 0.620 60 A CB -0.646 18.208 19.000 -0.243 0.000 0.822 60 A HN 0.435 nan 8.150 nan 0.000 0.443 61 K N 0.295 120.648 120.400 -0.080 0.000 2.009 61 K HA -0.190 4.129 4.320 -0.002 0.000 0.210 61 K C 1.975 178.564 176.600 -0.019 0.000 1.049 61 K CA 2.191 58.460 56.287 -0.031 0.000 0.929 61 K CB -0.459 32.042 32.500 0.001 0.000 0.714 61 K HN 0.588 nan 8.250 nan 0.000 0.440 62 E N -0.717 119.483 120.200 0.000 0.000 2.070 62 E HA -0.228 4.121 4.350 -0.002 0.000 0.197 62 E C 1.757 178.361 176.600 0.006 0.000 1.004 62 E CA 1.406 57.842 56.400 0.061 0.000 0.805 62 E CB -0.285 29.511 29.700 0.160 0.000 0.744 62 E HN 0.414 nan 8.360 nan 0.000 0.451 63 A N 0.690 123.355 122.820 -0.258 0.000 1.933 63 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 63 A C 2.314 179.842 177.584 -0.093 0.000 1.175 63 A CA 1.992 53.804 52.037 -0.375 0.000 0.628 63 A CB -0.778 17.829 19.000 -0.654 0.000 0.814 63 A HN 0.457 nan 8.150 nan 0.000 0.444 64 S N -0.052 115.601 115.700 -0.079 0.000 2.419 64 S HA -0.057 4.412 4.470 -0.002 0.000 0.233 64 S C 1.684 176.291 174.600 0.012 0.000 1.016 64 S CA 1.365 59.548 58.200 -0.029 0.000 0.974 64 S CB -0.637 62.544 63.200 -0.032 0.000 0.786 64 S HN 0.445 nan 8.310 nan 0.000 0.492 65 L N 0.507 121.749 121.223 0.032 0.000 2.478 65 L HA 0.202 4.541 4.340 -0.002 0.000 0.223 65 L C 2.524 179.438 176.870 0.074 0.000 1.140 65 L CA 0.785 55.657 54.840 0.053 0.000 0.842 65 L CB -0.357 41.740 42.059 0.064 0.000 0.953 65 L HN 0.514 nan 8.230 nan 0.000 0.452 66 A N -1.596 121.286 122.820 0.103 0.000 2.348 66 A HA 0.031 4.350 4.320 -0.002 0.000 0.224 66 A C 0.250 177.889 177.584 0.091 0.000 1.227 66 A CA -0.114 51.999 52.037 0.126 0.000 0.885 66 A CB -0.066 19.082 19.000 0.246 0.000 0.933 66 A HN 0.238 nan 8.150 nan 0.000 0.506 67 D N -0.246 120.190 120.400 0.061 0.000 2.392 67 D HA 0.227 4.866 4.640 -0.002 0.000 0.228 67 D C 0.102 176.420 176.300 0.030 0.000 1.074 67 D CA -0.383 53.642 54.000 0.042 0.000 0.838 67 D CB 0.481 41.295 40.800 0.024 0.000 1.067 67 D HN 0.024 nan 8.370 nan 0.000 0.511 68 N N 3.088 121.805 118.700 0.029 0.000 2.336 68 N HA -0.000 4.739 4.740 -0.002 0.000 0.189 68 N C -0.414 175.106 175.510 0.017 0.000 1.113 68 N CA 0.027 53.090 53.050 0.022 0.000 0.858 68 N CB 0.158 38.657 38.487 0.021 0.000 0.970 68 N HN 0.444 nan 8.380 nan 0.000 0.471 69 N N 1.439 120.149 118.700 0.017 0.000 2.819 69 N HA -0.016 4.723 4.740 -0.002 0.000 0.284 69 N C 1.169 176.685 175.510 0.010 0.000 1.196 69 N CA 0.226 53.284 53.050 0.013 0.000 1.114 69 N CB 0.393 38.888 38.487 0.013 0.000 1.437 69 N HN 0.239 nan 8.380 nan 0.000 0.518 70 T N -2.842 111.717 114.554 0.009 0.000 3.118 70 T HA -0.022 4.327 4.350 -0.002 0.000 0.260 70 T C 0.613 175.316 174.700 0.006 0.000 1.139 70 T CA 0.657 62.761 62.100 0.008 0.000 1.085 70 T CB 0.077 68.950 68.868 0.008 0.000 0.934 70 T HN 0.087 nan 8.240 nan 0.000 0.518 71 D N 0.525 120.928 120.400 0.005 0.000 2.367 71 D HA 0.229 4.868 4.640 -0.002 0.000 0.207 71 D C 0.016 176.316 176.300 0.001 0.000 1.034 71 D CA 0.081 54.083 54.000 0.003 0.000 0.861 71 D CB 0.477 41.278 40.800 0.002 0.000 0.943 71 D HN 0.327 nan 8.370 nan 0.000 0.515 72 V N 0.643 120.558 119.914 0.002 0.000 2.555 72 V HA 0.548 4.667 4.120 -0.002 0.000 0.302 72 V C -0.356 175.738 176.094 0.000 0.000 1.038 72 V CA -1.048 61.252 62.300 -0.001 0.000 0.887 72 V CB 2.084 33.907 31.823 -0.000 0.000 0.991 72 V HN -0.120 nan 8.190 nan 0.000 0.434 73 R N 3.000 123.498 120.500 -0.003 0.000 2.513 73 R HA 0.630 4.969 4.340 -0.002 0.000 0.301 73 R C -0.121 176.174 176.300 -0.009 0.000 0.968 73 R CA -0.481 55.619 56.100 -0.001 0.000 0.872 73 R CB 1.317 31.621 30.300 0.006 0.000 1.177 73 R HN 0.660 nan 8.270 nan 0.000 0.444 74 L N 3.266 124.484 121.223 -0.008 0.000 2.145 74 L HA 0.311 4.650 4.340 -0.002 0.000 0.201 74 L C 0.548 177.393 176.870 -0.042 0.000 1.075 74 L CA 0.593 55.421 54.840 -0.021 0.000 0.773 74 L CB 0.031 42.088 42.059 -0.002 0.000 0.936 74 L HN 0.540 nan 8.230 nan 0.000 0.451 75 I N 0.846 121.406 120.570 -0.016 0.000 2.287 75 I HA 0.361 4.530 4.170 -0.002 0.000 0.290 75 I C 0.333 176.488 176.117 0.064 0.000 1.069 75 I CA -0.171 61.126 61.300 -0.005 0.000 1.237 75 I CB 0.630 38.659 38.000 0.048 0.000 1.418 75 I HN 0.085 nan 8.210 nan 0.000 0.481 76 G N 3.838 112.667 108.800 0.048 0.000 2.706 76 G HA2 0.159 4.118 3.960 -0.002 0.000 0.307 76 G HA3 0.159 4.118 3.960 -0.002 0.000 0.307 76 G C 0.214 175.226 174.900 0.187 0.000 1.307 76 G CA -0.369 44.810 45.100 0.132 0.000 0.790 76 G HN 0.501 nan 8.290 nan 0.000 0.503 77 E N 0.143 120.447 120.200 0.174 0.000 2.086 77 E HA -0.291 4.058 4.350 -0.002 0.000 0.205 77 E C 2.401 179.092 176.600 0.152 0.000 1.027 77 E CA 2.235 58.751 56.400 0.193 0.000 0.830 77 E CB -0.044 29.719 29.700 0.106 0.000 0.751 77 E HN 0.395 nan 8.360 nan 0.000 0.456 78 K N 0.682 121.108 120.400 0.044 0.000 2.113 78 K HA -0.216 4.103 4.320 -0.002 0.000 0.208 78 K C 2.221 178.805 176.600 -0.026 0.000 1.047 78 K CA 1.257 57.545 56.287 0.003 0.000 0.928 78 K CB -0.970 31.503 32.500 -0.046 0.000 0.716 78 K HN 0.277 nan 8.250 nan 0.000 0.446 79 L N 0.629 121.751 121.223 -0.169 0.000 2.131 79 L HA -0.044 4.295 4.340 -0.002 0.000 0.210 79 L C 1.747 178.333 176.870 -0.474 0.000 1.092 79 L CA 1.551 56.145 54.840 -0.410 0.000 0.759 79 L CB -0.390 41.249 42.059 -0.699 0.000 0.903 79 L HN 0.062 nan 8.230 nan 0.000 0.435 80 F N -2.355 117.620 119.950 0.041 0.000 2.749 80 F HA 0.215 4.741 4.527 -0.001 0.000 0.300 80 F C 0.885 176.733 175.800 0.081 0.000 1.103 80 F CA -0.568 57.458 58.000 0.042 0.000 1.342 80 F CB -0.949 38.069 39.000 0.030 0.000 1.098 80 F HN 0.026 nan 8.300 nan 0.000 0.586 81 H N 0.654 119.805 119.070 0.135 0.000 3.157 81 H HA 0.326 4.881 4.556 -0.002 0.000 0.299 81 H C 1.357 176.757 175.328 0.119 0.000 0.961 81 H CA 0.655 56.766 56.048 0.106 0.000 1.428 81 H CB 0.203 30.001 29.762 0.059 0.000 1.459 81 H HN 0.436 nan 8.280 nan 0.000 0.566 82 G N 3.150 111.749 108.800 -0.335 0.000 2.179 82 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.260 82 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.260 82 G C -0.049 174.922 174.900 0.118 0.000 0.977 82 G CA 0.306 45.295 45.100 -0.185 0.000 0.641 82 G HN 0.682 nan 8.290 nan 0.000 0.533 83 V N 2.645 122.655 119.914 0.160 0.000 2.406 83 V HA 0.564 4.683 4.120 -0.002 0.000 0.272 83 V C 1.085 177.270 176.094 0.152 0.000 1.043 83 V CA -0.040 62.390 62.300 0.217 0.000 0.915 83 V CB 1.233 33.157 31.823 0.168 0.000 0.988 83 V HN 0.845 nan 8.190 nan 0.000 0.466 84 S N 6.140 121.929 115.700 0.148 0.000 2.593 84 S HA 0.262 4.731 4.470 -0.002 0.000 0.269 84 S C 1.236 175.882 174.600 0.078 0.000 1.334 84 S CA -0.698 57.552 58.200 0.083 0.000 1.015 84 S CB 0.858 64.096 63.200 0.064 0.000 0.912 84 S HN 0.509 nan 8.310 nan 0.000 0.541 85 M N 2.074 121.700 119.600 0.042 0.000 2.195 85 M HA -0.101 4.378 4.480 -0.002 0.000 0.260 85 M C 2.282 178.607 176.300 0.043 0.000 1.066 85 M CA 1.923 57.239 55.300 0.027 0.000 1.089 85 M CB -2.298 30.305 32.600 0.005 0.000 1.377 85 M HN 0.970 nan 8.290 nan 0.000 0.411 86 S N -0.542 115.189 115.700 0.051 0.000 2.561 86 S HA -0.045 4.424 4.470 -0.002 0.000 0.225 86 S C 1.285 175.934 174.600 0.083 0.000 0.977 86 S CA 0.646 58.881 58.200 0.058 0.000 0.926 86 S CB -0.353 62.876 63.200 0.047 0.000 0.769 86 S HN 0.650 nan 8.310 nan 0.000 0.533 87 E N 0.098 120.361 120.200 0.105 0.000 2.511 87 E HA 0.237 4.586 4.350 -0.002 0.000 0.209 87 E C 1.663 178.362 176.600 0.165 0.000 0.986 87 E CA -0.493 55.994 56.400 0.145 0.000 0.974 87 E CB 0.193 29.992 29.700 0.166 0.000 1.030 87 E HN 0.180 nan 8.360 nan 0.000 0.490 88 R N 0.872 121.450 120.500 0.130 0.000 2.083 88 R HA -0.152 4.187 4.340 -0.002 0.000 0.237 88 R C 2.330 178.703 176.300 0.120 0.000 1.137 88 R CA 1.162 57.346 56.100 0.139 0.000 0.951 88 R CB -1.200 29.149 30.300 0.082 0.000 0.851 88 R HN 0.277 nan 8.270 nan 0.000 0.434 89 c N 0.403 119.059 118.600 0.093 0.000 2.429 89 c HA -0.157 4.412 4.570 -0.002 0.000 0.277 89 c C 2.644 176.785 174.090 0.085 0.000 1.262 89 c CA 0.555 56.925 56.329 0.068 0.000 1.733 89 c CB -1.266 41.274 42.510 0.050 0.000 2.010 89 c HN 0.543 nan 8.230 nan 0.000 0.483 90 Y N 1.236 121.544 120.300 0.013 0.000 2.224 90 Y HA -0.099 4.450 4.550 -0.002 0.000 0.289 90 Y C 2.118 178.016 175.900 -0.003 0.000 1.146 90 Y CA 2.038 60.142 58.100 0.008 0.000 1.182 90 Y CB -0.643 37.830 38.460 0.022 0.000 0.983 90 Y HN 0.364 nan 8.280 nan 0.000 0.524 91 L N -0.283 120.934 121.223 -0.011 0.000 2.017 91 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 91 L C 1.996 178.783 176.870 -0.138 0.000 1.073 91 L CA 1.948 56.721 54.840 -0.112 0.000 0.745 91 L CB -0.779 41.280 42.059 0.001 0.000 0.894 91 L HN 0.204 nan 8.230 nan 0.000 0.432 92 M N -0.131 119.444 119.600 -0.041 0.000 2.279 92 M HA -0.187 4.292 4.480 -0.002 0.000 0.264 92 M C 2.222 178.471 176.300 -0.085 0.000 1.062 92 M CA 1.543 56.824 55.300 -0.031 0.000 1.099 92 M CB -1.223 31.392 32.600 0.024 0.000 1.394 92 M HN 0.444 nan 8.290 nan 0.000 0.426 93 K N 0.126 120.445 120.400 -0.135 0.000 2.057 93 K HA -0.186 4.133 4.320 -0.002 0.000 0.207 93 K C 1.849 178.337 176.600 -0.187 0.000 1.049 93 K CA 1.157 57.352 56.287 -0.155 0.000 0.931 93 K CB 0.155 32.545 32.500 -0.184 0.000 0.714 93 K HN 0.278 nan 8.250 nan 0.000 0.440 94 Q N 0.409 120.044 119.800 -0.276 0.000 2.119 94 Q HA -0.085 4.254 4.340 -0.002 0.000 0.201 94 Q C 2.312 178.253 176.000 -0.098 0.000 0.972 94 Q CA 1.105 56.775 55.803 -0.222 0.000 0.847 94 Q CB -0.334 28.224 28.738 -0.300 0.000 0.903 94 Q HN 0.202 nan 8.270 nan 0.000 0.433 95 V N 1.442 121.300 119.914 -0.094 0.000 2.358 95 V HA -0.222 3.898 4.120 -0.002 0.000 0.246 95 V C 2.332 178.443 176.094 0.028 0.000 1.047 95 V CA 1.372 63.665 62.300 -0.011 0.000 1.035 95 V CB -0.662 31.131 31.823 -0.049 0.000 0.658 95 V HN 0.211 nan 8.190 nan 0.000 0.452 96 L N 0.935 122.135 121.223 -0.039 0.000 1.994 96 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 96 L C 2.194 179.001 176.870 -0.104 0.000 1.071 96 L CA 2.046 56.845 54.840 -0.068 0.000 0.745 96 L CB -0.981 41.031 42.059 -0.080 0.000 0.892 96 L HN 0.290 nan 8.230 nan 0.000 0.431 97 N N -0.676 117.970 118.700 -0.089 0.000 2.166 97 N HA -0.230 4.510 4.740 -0.002 0.000 0.186 97 N C 1.779 177.221 175.510 -0.114 0.000 1.019 97 N CA 1.694 54.677 53.050 -0.112 0.000 0.856 97 N CB -0.636 37.807 38.487 -0.074 0.000 0.993 97 N HN 0.510 nan 8.380 nan 0.000 0.426 98 F N 2.040 121.895 119.950 -0.159 0.000 2.102 98 F HA -0.129 4.397 4.527 -0.001 0.000 0.298 98 F C 2.109 177.810 175.800 -0.165 0.000 1.105 98 F CA 1.341 59.255 58.000 -0.144 0.000 1.239 98 F CB -0.889 38.039 39.000 -0.120 0.000 0.991 98 F HN -0.085 nan 8.300 nan 0.000 0.474 99 T N 1.809 116.115 114.554 -0.414 0.000 2.788 99 T HA -0.168 4.181 4.350 -0.002 0.000 0.268 99 T C 2.180 176.580 174.700 -0.501 0.000 1.044 99 T CA 1.745 63.540 62.100 -0.508 0.000 1.139 99 T CB -0.510 68.234 68.868 -0.207 0.000 0.867 99 T HN 0.264 nan 8.240 nan 0.000 0.454 100 L N 0.525 121.452 121.223 -0.494 0.000 2.005 100 L HA -0.058 4.281 4.340 -0.002 0.000 0.207 100 L C 2.973 179.127 176.870 -1.194 0.000 1.072 100 L CA 1.169 55.543 54.840 -0.776 0.000 0.744 100 L CB -0.377 41.251 42.059 -0.717 0.000 0.895 100 L HN 0.126 nan 8.230 nan 0.000 0.433 101 E N 0.227 119.933 120.200 -0.823 0.000 2.072 101 E HA -0.196 4.153 4.350 -0.002 0.000 0.191 101 E C 1.745 178.163 176.600 -0.303 0.000 0.985 101 E CA 1.336 57.428 56.400 -0.513 0.000 0.801 101 E CB -0.013 29.554 29.700 -0.221 0.000 0.750 101 E HN 0.572 nan 8.360 nan 0.000 0.452 102 E N -0.321 119.623 120.200 -0.427 0.000 2.498 102 E HA 0.081 4.430 4.350 -0.002 0.000 0.203 102 E C 1.345 177.742 176.600 -0.338 0.000 1.013 102 E CA -0.114 56.084 56.400 -0.337 0.000 0.927 102 E CB 1.059 30.567 29.700 -0.321 0.000 1.012 102 E HN -0.039 nan 8.360 nan 0.000 0.482 103 V N -0.031 119.649 119.914 -0.389 0.000 3.264 103 V HA -0.015 4.104 4.120 -0.002 0.000 0.217 103 V C 1.824 177.855 176.094 -0.106 0.000 1.236 103 V CA 0.140 62.297 62.300 -0.238 0.000 1.287 103 V CB -0.136 31.515 31.823 -0.288 0.000 1.241 103 V HN 0.130 nan 8.190 nan 0.000 0.518 104 L N -0.528 120.614 121.223 -0.136 0.000 2.056 104 L HA -0.113 4.226 4.340 -0.002 0.000 0.207 104 L C 2.560 179.553 176.870 0.205 0.000 1.078 104 L CA 1.581 56.429 54.840 0.014 0.000 0.749 104 L CB -0.575 41.473 42.059 -0.018 0.000 0.901 104 L HN 0.269 nan 8.230 nan 0.000 0.433 105 F N 0.389 120.313 119.950 -0.043 0.000 2.075 105 F HA -0.066 4.463 4.527 0.003 0.000 0.297 105 F C 0.118 175.909 175.800 -0.015 0.000 1.113 105 F CA 0.554 58.539 58.000 -0.025 0.000 1.218 105 F CB -2.578 36.401 39.000 -0.034 0.000 0.984 105 F HN 0.072 nan 8.300 nan 0.000 0.472 106 P HA -0.142 nan 4.420 nan 0.000 0.219 106 P C 1.186 178.534 177.300 0.079 0.000 1.146 106 P CA 1.448 64.603 63.100 0.091 0.000 0.808 106 P CB -0.023 31.706 31.700 0.048 0.000 0.779 107 Q N -1.197 118.663 119.800 0.100 0.000 2.247 107 Q HA 0.121 4.460 4.340 -0.002 0.000 0.204 107 Q C 1.721 177.802 176.000 0.135 0.000 0.872 107 Q CA 0.330 56.203 55.803 0.117 0.000 0.951 107 Q CB -0.171 28.665 28.738 0.164 0.000 1.099 107 Q HN 0.333 nan 8.270 nan 0.000 0.501 108 S N 1.596 117.373 115.700 0.129 0.000 2.420 108 S HA -0.157 4.312 4.470 -0.002 0.000 0.237 108 S C 1.191 175.839 174.600 0.081 0.000 1.023 108 S CA 1.622 59.895 58.200 0.121 0.000 0.991 108 S CB -0.202 63.056 63.200 0.097 0.000 0.792 108 S HN 0.385 nan 8.310 nan 0.000 0.488 109 D N 0.194 120.623 120.400 0.049 0.000 2.358 109 D HA 0.234 4.873 4.640 -0.002 0.000 0.224 109 D C 0.530 176.830 176.300 -0.000 0.000 1.123 109 D CA -0.292 53.719 54.000 0.019 0.000 0.833 109 D CB -0.122 40.677 40.800 -0.002 0.000 0.946 109 D HN 0.381 nan 8.370 nan 0.000 0.505 110 R N -1.026 119.488 120.500 0.023 0.000 2.875 110 R HA 0.460 4.799 4.340 -0.002 0.000 0.251 110 R C -0.517 175.807 176.300 0.040 0.000 1.123 110 R CA -0.681 55.377 56.100 -0.070 0.000 1.064 110 R CB 0.487 30.697 30.300 -0.151 0.000 1.205 110 R HN -0.152 nan 8.270 nan 0.000 0.503 111 F N -0.077 119.869 119.950 -0.007 0.000 3.004 111 F HA -0.270 4.255 4.527 -0.003 0.000 0.264 111 F C -0.186 175.584 175.800 -0.051 0.000 0.979 111 F CA 0.864 58.857 58.000 -0.011 0.000 0.896 111 F CB -1.606 37.410 39.000 0.027 0.000 0.813 111 F HN 0.511 nan 8.300 nan 0.000 0.804 112 Q N 1.786 121.588 119.800 0.002 0.000 2.392 112 Q HA 0.138 4.477 4.340 -0.002 0.000 0.262 112 Q C -1.006 174.857 176.000 -0.227 0.000 1.003 112 Q CA -0.883 54.879 55.803 -0.067 0.000 0.888 112 Q CB 0.591 29.288 28.738 -0.069 0.000 1.260 112 Q HN 0.116 nan 8.270 nan 0.000 0.435 113 P HA 0.002 nan 4.420 nan 0.000 0.275 113 P C 0.038 177.310 177.300 -0.046 0.000 1.310 113 P CA 0.456 63.452 63.100 -0.174 0.000 0.904 113 P CB 0.420 32.035 31.700 -0.143 0.000 1.381 114 Y N 0.212 120.554 120.300 0.070 0.000 2.274 114 Y HA -0.101 4.448 4.550 -0.002 0.000 0.290 114 Y C 2.626 178.568 175.900 0.070 0.000 1.145 114 Y CA 0.743 58.872 58.100 0.049 0.000 1.203 114 Y CB -1.486 36.985 38.460 0.019 0.000 0.984 114 Y HN -0.072 nan 8.280 nan 0.000 0.533 115 M N 0.671 120.402 119.600 0.220 0.000 2.108 115 M HA -0.246 4.233 4.480 -0.002 0.000 0.261 115 M C 1.632 178.029 176.300 0.161 0.000 1.066 115 M CA 1.810 57.222 55.300 0.186 0.000 1.107 115 M CB -0.424 32.298 32.600 0.204 0.000 1.356 115 M HN 0.103 nan 8.290 nan 0.000 0.406 116 Q N 0.182 120.063 119.800 0.135 0.000 2.437 116 Q HA -0.080 4.260 4.340 -0.002 0.000 0.210 116 Q C 1.653 177.735 176.000 0.137 0.000 0.972 116 Q CA 1.459 57.332 55.803 0.115 0.000 0.903 116 Q CB -0.186 28.601 28.738 0.080 0.000 0.967 116 Q HN 0.686 nan 8.270 nan 0.000 0.486 117 E N -1.214 119.087 120.200 0.169 0.000 2.244 117 E HA 0.016 4.365 4.350 -0.002 0.000 0.196 117 E C 1.629 178.351 176.600 0.202 0.000 0.939 117 E CA 0.457 56.968 56.400 0.185 0.000 0.884 117 E CB 0.406 30.232 29.700 0.210 0.000 0.850 117 E HN 0.090 nan 8.360 nan 0.000 0.481 118 V N 1.179 121.213 119.914 0.201 0.000 2.379 118 V HA -0.181 3.939 4.120 -0.002 0.000 0.245 118 V C 2.317 178.580 176.094 0.282 0.000 1.044 118 V CA 1.051 63.506 62.300 0.258 0.000 1.036 118 V CB -0.194 31.747 31.823 0.196 0.000 0.664 118 V HN 0.093 nan 8.190 nan 0.000 0.453 119 V N 0.474 120.516 119.914 0.213 0.000 2.287 119 V HA -0.179 3.940 4.120 -0.002 0.000 0.248 119 V C 0.160 176.375 176.094 0.202 0.000 1.053 119 V CA 2.650 65.073 62.300 0.204 0.000 1.027 119 V CB -1.784 30.168 31.823 0.215 0.000 0.646 119 V HN 0.508 nan 8.190 nan 0.000 0.447 120 P HA -0.175 nan 4.420 nan 0.000 0.217 120 P C 1.691 179.106 177.300 0.192 0.000 1.150 120 P CA 1.357 64.556 63.100 0.166 0.000 0.832 120 P CB -0.127 31.660 31.700 0.145 0.000 0.787 121 F N 0.527 120.528 119.950 0.086 0.000 2.075 121 F HA -0.164 4.362 4.527 -0.002 0.000 0.297 121 F C 1.870 177.707 175.800 0.061 0.000 1.113 121 F CA 1.546 59.589 58.000 0.073 0.000 1.218 121 F CB -1.173 37.886 39.000 0.098 0.000 0.984 121 F HN -0.260 nan 8.300 nan 0.000 0.472 122 L N 0.130 121.243 121.223 -0.182 0.000 2.083 122 L HA -0.165 4.174 4.340 -0.002 0.000 0.209 122 L C 2.800 179.568 176.870 -0.170 0.000 1.083 122 L CA 1.108 55.768 54.840 -0.301 0.000 0.752 122 L CB -1.284 40.720 42.059 -0.092 0.000 0.899 122 L HN 0.297 nan 8.230 nan 0.000 0.433 123 A N 0.094 122.896 122.820 -0.029 0.000 1.933 123 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 123 A C 2.402 179.974 177.584 -0.020 0.000 1.175 123 A CA 1.294 53.347 52.037 0.026 0.000 0.628 123 A CB -0.415 18.668 19.000 0.139 0.000 0.814 123 A HN 0.317 nan 8.150 nan 0.000 0.444 124 R N -0.604 119.870 120.500 -0.043 0.000 2.115 124 R HA 0.001 4.340 4.340 -0.002 0.000 0.230 124 R C 1.965 178.201 176.300 -0.106 0.000 1.111 124 R CA 1.219 57.291 56.100 -0.047 0.000 0.976 124 R CB -0.458 29.837 30.300 -0.009 0.000 0.870 124 R HN 0.516 nan 8.270 nan 0.000 0.445 125 L N -0.030 121.068 121.223 -0.209 0.000 2.056 125 L HA -0.155 4.184 4.340 -0.002 0.000 0.207 125 L C 2.699 179.495 176.870 -0.123 0.000 1.078 125 L CA 1.176 55.888 54.840 -0.213 0.000 0.749 125 L CB -0.530 41.333 42.059 -0.327 0.000 0.901 125 L HN 0.209 nan 8.230 nan 0.000 0.433 126 S N 0.574 116.209 115.700 -0.109 0.000 2.370 126 S HA -0.252 4.217 4.470 -0.002 0.000 0.226 126 S C 1.834 176.409 174.600 -0.042 0.000 1.033 126 S CA 2.049 60.206 58.200 -0.070 0.000 1.011 126 S CB -0.333 62.830 63.200 -0.063 0.000 0.852 126 S HN 0.468 nan 8.310 nan 0.000 0.457 127 N N 1.166 119.847 118.700 -0.032 0.000 2.166 127 N HA -0.066 4.673 4.740 -0.002 0.000 0.186 127 N C 2.020 177.517 175.510 -0.022 0.000 1.019 127 N CA 1.059 54.101 53.050 -0.014 0.000 0.856 127 N CB -0.321 38.164 38.487 -0.003 0.000 0.993 127 N HN 0.228 nan 8.380 nan 0.000 0.426 128 R N 0.520 120.996 120.500 -0.040 0.000 2.075 128 R HA 0.022 4.361 4.340 -0.002 0.000 0.232 128 R C 1.769 178.044 176.300 -0.043 0.000 1.126 128 R CA 0.959 57.033 56.100 -0.044 0.000 0.963 128 R CB -0.637 29.626 30.300 -0.061 0.000 0.858 128 R HN 0.368 nan 8.270 nan 0.000 0.435 129 L N 1.663 122.861 121.223 -0.042 0.000 2.395 129 L HA 0.011 4.350 4.340 -0.002 0.000 0.218 129 L C 0.816 177.682 176.870 -0.007 0.000 1.130 129 L CA 0.291 55.112 54.840 -0.031 0.000 0.826 129 L CB -0.347 41.693 42.059 -0.032 0.000 0.941 129 L HN 0.090 nan 8.230 nan 0.000 0.451 130 S N -0.155 115.542 115.700 -0.005 0.000 2.784 130 S HA -0.109 4.360 4.470 -0.002 0.000 0.322 130 S C 0.979 175.600 174.600 0.034 0.000 1.234 130 S CA 0.427 58.636 58.200 0.015 0.000 1.064 130 S CB 0.116 63.325 63.200 0.013 0.000 0.787 130 S HN 0.473 nan 8.310 nan 0.000 0.506 131 T N -0.212 114.381 114.554 0.065 0.000 6.974 131 T HA -0.256 4.093 4.350 -0.002 0.000 0.287 131 T C 0.803 175.567 174.700 0.107 0.000 2.146 131 T CA 1.105 63.263 62.100 0.097 0.000 3.451 131 T CB -3.145 65.767 68.868 0.072 0.000 1.630 131 T HN 1.660 nan 8.240 nan 0.000 1.173 132 c N 2.987 121.629 118.600 0.070 0.000 2.689 132 c HA 0.768 5.337 4.570 -0.002 0.000 0.409 132 c C 0.699 174.859 174.090 0.116 0.000 1.293 132 c CA -0.171 56.155 56.329 -0.005 0.000 2.136 132 c CB -0.241 42.264 42.510 -0.008 0.000 2.719 132 c HN 0.813 nan 8.230 nan 0.000 0.644 133 H N 0.747 119.848 119.070 0.051 0.000 2.933 133 H HA 0.771 5.326 4.556 -0.002 0.000 0.310 133 H C -0.815 174.372 175.328 -0.236 0.000 1.351 133 H CA -1.218 54.744 56.048 -0.144 0.000 1.137 133 H CB 0.486 30.173 29.762 -0.125 0.000 1.853 133 H HN 0.920 nan 8.280 nan 0.000 0.539 134 I N -1.206 119.270 120.570 -0.156 0.000 2.562 134 I HA 0.407 4.576 4.170 -0.002 0.000 0.301 134 I C 0.729 176.872 176.117 0.043 0.000 1.003 134 I CA -1.014 60.240 61.300 -0.077 0.000 1.127 134 I CB 2.650 40.512 38.000 -0.230 0.000 1.304 134 I HN 0.942 nan 8.210 nan 0.000 0.446 135 E N 3.077 123.312 120.200 0.059 0.000 2.511 135 E HA 0.194 4.543 4.350 -0.002 0.000 0.196 135 E C 0.673 177.261 176.600 -0.019 0.000 1.066 135 E CA 0.040 56.456 56.400 0.027 0.000 0.871 135 E CB 0.178 29.904 29.700 0.042 0.000 0.863 135 E HN 0.857 nan 8.360 nan 0.000 0.520 136 G N 0.872 109.659 108.800 -0.023 0.000 2.705 136 G HA2 0.192 4.151 3.960 -0.002 0.000 0.299 136 G HA3 0.192 4.151 3.960 -0.002 0.000 0.299 136 G C -1.340 173.552 174.900 -0.014 0.000 1.315 136 G CA -0.627 44.464 45.100 -0.014 0.000 1.045 136 G HN 0.090 nan 8.290 nan 0.000 0.517 137 D N -1.136 119.272 120.400 0.012 0.000 2.350 137 D HA 0.244 4.883 4.640 -0.002 0.000 0.249 137 D C 0.299 176.690 176.300 0.152 0.000 1.119 137 D CA -0.380 53.644 54.000 0.040 0.000 0.886 137 D CB 1.127 41.941 40.800 0.022 0.000 1.195 137 D HN 0.297 nan 8.370 nan 0.000 0.437 138 D N 3.653 124.133 120.400 0.134 0.000 2.501 138 D HA -0.031 4.608 4.640 -0.002 0.000 0.226 138 D C 1.664 178.062 176.300 0.164 0.000 1.198 138 D CA -0.300 53.802 54.000 0.171 0.000 0.830 138 D CB -0.440 40.447 40.800 0.146 0.000 1.014 138 D HN 0.407 nan 8.370 nan 0.000 0.496 139 L N 1.123 122.475 121.223 0.215 0.000 2.042 139 L HA -0.249 4.090 4.340 -0.002 0.000 0.210 139 L C 2.532 179.501 176.870 0.166 0.000 1.076 139 L CA 1.666 56.594 54.840 0.147 0.000 0.749 139 L CB -0.349 41.774 42.059 0.107 0.000 0.893 139 L HN 0.268 nan 8.230 nan 0.000 0.432 140 H N -0.864 118.216 119.070 0.016 0.000 2.389 140 H HA -0.147 4.408 4.556 -0.001 0.000 0.299 140 H C 2.137 177.474 175.328 0.015 0.000 1.081 140 H CA 1.531 57.586 56.048 0.011 0.000 1.345 140 H CB -0.967 28.797 29.762 0.003 0.000 1.393 140 H HN 0.396 nan 8.280 nan 0.000 0.520 141 I N 1.105 121.378 120.570 -0.495 0.000 2.252 141 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 141 I C 2.743 178.770 176.117 -0.150 0.000 1.102 141 I CA 1.210 62.304 61.300 -0.343 0.000 1.385 141 I CB -0.258 37.585 38.000 -0.261 0.000 1.064 141 I HN 0.228 nan 8.210 nan 0.000 0.414 142 Q N 0.333 120.089 119.800 -0.074 0.000 2.084 142 Q HA -0.216 4.123 4.340 -0.002 0.000 0.202 142 Q C 2.372 178.330 176.000 -0.070 0.000 0.978 142 Q CA 1.467 57.237 55.803 -0.055 0.000 0.844 142 Q CB -0.117 28.615 28.738 -0.010 0.000 0.898 142 Q HN 0.460 nan 8.270 nan 0.000 0.426 143 R N 0.374 120.849 120.500 -0.043 0.000 2.073 143 R HA -0.106 4.233 4.340 -0.002 0.000 0.234 143 R C 1.956 178.215 176.300 -0.069 0.000 1.134 143 R CA 1.448 57.525 56.100 -0.038 0.000 0.952 143 R CB -0.180 30.123 30.300 0.005 0.000 0.850 143 R HN 0.239 nan 8.270 nan 0.000 0.433 144 N N 0.025 118.676 118.700 -0.081 0.000 2.166 144 N HA -0.117 4.622 4.740 -0.002 0.000 0.186 144 N C 1.751 177.159 175.510 -0.170 0.000 1.019 144 N CA 1.044 54.026 53.050 -0.114 0.000 0.856 144 N CB -0.283 38.128 38.487 -0.126 0.000 0.993 144 N HN 0.004 nan 8.380 nan 0.000 0.426 145 V N 0.745 120.547 119.914 -0.187 0.000 2.379 145 V HA -0.175 3.945 4.120 -0.002 0.000 0.245 145 V C 2.399 178.326 176.094 -0.279 0.000 1.044 145 V CA 1.322 63.477 62.300 -0.241 0.000 1.036 145 V CB -0.559 31.129 31.823 -0.225 0.000 0.664 145 V HN 0.229 nan 8.190 nan 0.000 0.453 146 Q N 0.929 120.604 119.800 -0.209 0.000 2.135 146 Q HA -0.244 4.095 4.340 -0.002 0.000 0.204 146 Q C 2.089 177.974 176.000 -0.192 0.000 0.981 146 Q CA 2.011 57.695 55.803 -0.199 0.000 0.856 146 Q CB -0.396 28.268 28.738 -0.123 0.000 0.902 146 Q HN 0.511 nan 8.270 nan 0.000 0.425 147 K N -0.084 120.222 120.400 -0.157 0.000 2.097 147 K HA -0.071 4.248 4.320 -0.002 0.000 0.205 147 K C 1.906 178.413 176.600 -0.155 0.000 1.050 147 K CA 1.164 57.373 56.287 -0.129 0.000 0.938 147 K CB -0.593 31.848 32.500 -0.099 0.000 0.718 147 K HN 0.396 nan 8.250 nan 0.000 0.442 148 L N 0.321 121.418 121.223 -0.210 0.000 2.056 148 L HA -0.162 4.177 4.340 -0.002 0.000 0.207 148 L C 1.896 178.595 176.870 -0.284 0.000 1.078 148 L CA 1.510 56.221 54.840 -0.215 0.000 0.749 148 L CB -0.217 41.698 42.059 -0.239 0.000 0.901 148 L HN 0.134 nan 8.230 nan 0.000 0.433 149 K N -0.219 119.883 120.400 -0.497 0.000 2.057 149 K HA -0.182 4.137 4.320 -0.002 0.000 0.207 149 K C 1.704 178.183 176.600 -0.202 0.000 1.049 149 K CA 1.714 57.645 56.287 -0.594 0.000 0.931 149 K CB -0.290 31.810 32.500 -0.667 0.000 0.714 149 K HN 0.395 nan 8.250 nan 0.000 0.440 150 D N 0.319 120.624 120.400 -0.159 0.000 2.117 150 D HA -0.114 4.525 4.640 -0.002 0.000 0.197 150 D C 1.878 178.151 176.300 -0.046 0.000 0.987 150 D CA 1.338 55.291 54.000 -0.079 0.000 0.829 150 D CB -0.407 40.349 40.800 -0.073 0.000 0.961 150 D HN 0.170 nan 8.370 nan 0.000 0.460 151 T N 0.659 115.180 114.554 -0.055 0.000 2.788 151 T HA -0.080 4.270 4.350 -0.002 0.000 0.268 151 T C 2.272 176.976 174.700 0.007 0.000 1.044 151 T CA 0.552 62.636 62.100 -0.026 0.000 1.139 151 T CB -0.267 68.580 68.868 -0.035 0.000 0.867 151 T HN -0.018 nan 8.240 nan 0.000 0.454 152 V N 1.519 121.453 119.914 0.033 0.000 2.343 152 V HA -0.174 3.945 4.120 -0.002 0.000 0.247 152 V C 2.409 178.548 176.094 0.075 0.000 1.051 152 V CA 1.592 63.947 62.300 0.091 0.000 1.036 152 V CB -0.441 31.521 31.823 0.231 0.000 0.654 152 V HN 0.500 nan 8.190 nan 0.000 0.451 153 K N 0.058 120.495 120.400 0.062 0.000 2.057 153 K HA -0.151 4.168 4.320 -0.002 0.000 0.206 153 K C 2.171 178.788 176.600 0.028 0.000 1.050 153 K CA 1.234 57.549 56.287 0.047 0.000 0.935 153 K CB -0.234 32.287 32.500 0.035 0.000 0.715 153 K HN 0.401 nan 8.250 nan 0.000 0.439 154 K N 0.854 121.264 120.400 0.016 0.000 2.152 154 K HA -0.095 4.224 4.320 -0.002 0.000 0.206 154 K C 1.857 178.466 176.600 0.014 0.000 1.048 154 K CA 1.037 57.329 56.287 0.009 0.000 0.933 154 K CB -0.060 32.441 32.500 0.001 0.000 0.721 154 K HN 0.128 nan 8.250 nan 0.000 0.447 155 L N -0.362 120.873 121.223 0.021 0.000 2.446 155 L HA 0.081 4.420 4.340 -0.002 0.000 0.219 155 L C 1.352 178.238 176.870 0.027 0.000 1.116 155 L CA 0.212 55.066 54.840 0.023 0.000 0.844 155 L CB -0.579 41.495 42.059 0.025 0.000 0.970 155 L HN 0.394 nan 8.230 nan 0.000 0.457 156 G N 1.167 109.986 108.800 0.031 0.000 2.550 156 G HA2 -0.464 3.495 3.960 -0.002 0.000 0.277 156 G HA3 -0.464 3.495 3.960 -0.002 0.000 0.277 156 G C 0.667 175.588 174.900 0.036 0.000 1.190 156 G CA 0.693 45.812 45.100 0.032 0.000 0.971 156 G HN 0.297 nan 8.290 nan 0.000 0.559 157 E N 0.567 120.786 120.200 0.032 0.000 2.085 157 E HA -0.122 4.227 4.350 -0.002 0.000 0.194 157 E C 2.821 179.448 176.600 0.046 0.000 0.994 157 E CA 2.899 59.321 56.400 0.037 0.000 0.801 157 E CB -0.532 29.186 29.700 0.031 0.000 0.743 157 E HN 1.061 nan 8.360 nan 0.000 0.453 158 S N -1.084 114.641 115.700 0.042 0.000 2.469 158 S HA -0.029 4.440 4.470 -0.002 0.000 0.238 158 S C 2.082 176.707 174.600 0.042 0.000 0.998 158 S CA 0.738 58.965 58.200 0.046 0.000 0.957 158 S CB -0.529 62.693 63.200 0.036 0.000 0.764 158 S HN 0.373 nan 8.310 nan 0.000 0.514 159 G N 1.460 110.285 108.800 0.041 0.000 2.394 159 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.215 159 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.215 159 G C 1.374 176.300 174.900 0.043 0.000 1.165 159 G CA 0.555 45.682 45.100 0.045 0.000 0.784 159 G HN 0.616 nan 8.290 nan 0.000 0.535 160 E N -0.052 120.171 120.200 0.039 0.000 2.106 160 E HA -0.056 4.293 4.350 -0.002 0.000 0.192 160 E C 2.499 179.117 176.600 0.031 0.000 0.984 160 E CA 0.408 56.821 56.400 0.021 0.000 0.806 160 E CB -0.021 29.695 29.700 0.025 0.000 0.750 160 E HN 0.276 nan 8.360 nan 0.000 0.458 161 I N 1.541 122.149 120.570 0.064 0.000 2.226 161 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 161 I C 2.387 178.507 176.117 0.004 0.000 1.100 161 I CA 1.421 62.768 61.300 0.079 0.000 1.374 161 I CB -0.949 37.126 38.000 0.124 0.000 1.057 161 I HN 0.079 nan 8.210 nan 0.000 0.413 162 K N 1.319 121.726 120.400 0.012 0.000 2.057 162 K HA -0.162 4.157 4.320 -0.002 0.000 0.207 162 K C 2.219 178.805 176.600 -0.024 0.000 1.049 162 K CA 1.670 57.954 56.287 -0.005 0.000 0.931 162 K CB -0.057 32.448 32.500 0.010 0.000 0.714 162 K HN 0.218 nan 8.250 nan 0.000 0.440 163 A N 1.349 124.160 122.820 -0.015 0.000 1.908 163 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 163 A C 2.082 179.625 177.584 -0.067 0.000 1.181 163 A CA 1.647 53.669 52.037 -0.026 0.000 0.627 163 A CB -0.600 18.386 19.000 -0.023 0.000 0.818 163 A HN 0.391 nan 8.150 nan 0.000 0.445 164 I N -0.490 120.022 120.570 -0.095 0.000 2.315 164 I HA -0.153 4.016 4.170 -0.002 0.000 0.248 164 I C 2.611 178.616 176.117 -0.187 0.000 1.117 164 I CA 1.016 62.219 61.300 -0.161 0.000 1.404 164 I CB -0.636 37.207 38.000 -0.263 0.000 1.071 164 I HN 0.392 nan 8.210 nan 0.000 0.419 165 G N 0.212 108.918 108.800 -0.157 0.000 2.471 165 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.219 165 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.219 165 G C 1.324 176.158 174.900 -0.112 0.000 1.125 165 G CA 0.322 45.341 45.100 -0.135 0.000 0.775 165 G HN 0.429 nan 8.290 nan 0.000 0.548 166 E N -0.214 119.931 120.200 -0.092 0.000 2.451 166 E HA 0.267 4.616 4.350 -0.002 0.000 0.194 166 E C 1.830 178.373 176.600 -0.095 0.000 1.027 166 E CA -0.415 55.938 56.400 -0.077 0.000 0.914 166 E CB 0.179 29.857 29.700 -0.037 0.000 1.054 166 E HN 0.346 nan 8.360 nan 0.000 0.461 167 L N 1.515 122.661 121.223 -0.128 0.000 2.265 167 L HA -0.200 4.139 4.340 -0.002 0.000 0.215 167 L C 2.044 178.800 176.870 -0.190 0.000 1.117 167 L CA 1.015 55.787 54.840 -0.114 0.000 0.782 167 L CB -0.411 41.583 42.059 -0.107 0.000 0.914 167 L HN 0.271 nan 8.230 nan 0.000 0.441 168 D N 0.236 120.415 120.400 -0.369 0.000 2.149 168 D HA -0.198 4.441 4.640 -0.002 0.000 0.201 168 D C 2.130 178.274 176.300 -0.260 0.000 0.972 168 D CA 1.128 54.702 54.000 -0.709 0.000 0.835 168 D CB -0.520 39.771 40.800 -0.848 0.000 0.966 168 D HN 0.312 nan 8.370 nan 0.000 0.476 169 L N -0.526 120.632 121.223 -0.109 0.000 2.156 169 L HA -0.022 4.317 4.340 -0.002 0.000 0.208 169 L C 2.509 179.405 176.870 0.044 0.000 1.095 169 L CA 0.292 55.134 54.840 0.003 0.000 0.770 169 L CB -0.346 41.725 42.059 0.019 0.000 0.914 169 L HN 0.053 nan 8.230 nan 0.000 0.439 170 L N -0.368 120.872 121.223 0.028 0.000 2.027 170 L HA -0.201 4.138 4.340 -0.002 0.000 0.206 170 L C 2.369 179.287 176.870 0.080 0.000 1.074 170 L CA 1.654 56.523 54.840 0.049 0.000 0.745 170 L CB -0.642 41.435 42.059 0.031 0.000 0.898 170 L HN 0.094 nan 8.230 nan 0.000 0.433 171 F N 0.764 120.690 119.950 -0.040 0.000 2.069 171 F HA -0.306 4.219 4.527 -0.002 0.000 0.298 171 F C 2.422 178.195 175.800 -0.045 0.000 1.113 171 F CA 2.549 60.576 58.000 0.044 0.000 1.214 171 F CB -0.336 38.703 39.000 0.065 0.000 0.978 171 F HN 0.297 nan 8.300 nan 0.000 0.474 172 M N -1.473 118.278 119.600 0.251 0.000 2.229 172 M HA -0.070 4.409 4.480 -0.002 0.000 0.264 172 M C 1.999 178.242 176.300 -0.095 0.000 1.063 172 M CA 1.996 57.358 55.300 0.102 0.000 1.114 172 M CB -0.895 31.816 32.600 0.185 0.000 1.387 172 M HN -0.015 nan 8.290 nan 0.000 0.420 173 S N 1.557 117.228 115.700 -0.049 0.000 2.371 173 S HA 0.088 4.557 4.470 -0.002 0.000 0.224 173 S C 1.934 176.457 174.600 -0.128 0.000 1.029 173 S CA 0.998 59.172 58.200 -0.043 0.000 0.978 173 S CB -0.385 62.901 63.200 0.143 0.000 0.833 173 S HN 0.440 nan 8.310 nan 0.000 0.466 174 L N 1.187 122.296 121.223 -0.190 0.000 2.017 174 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 174 L C 2.734 179.288 176.870 -0.528 0.000 1.073 174 L CA 1.429 56.120 54.840 -0.248 0.000 0.745 174 L CB -0.377 41.580 42.059 -0.171 0.000 0.894 174 L HN 0.272 nan 8.230 nan 0.000 0.432 175 R N 0.146 120.026 120.500 -1.034 0.000 2.070 175 R HA -0.180 4.159 4.340 -0.002 0.000 0.233 175 R C 2.122 178.128 176.300 -0.489 0.000 1.137 175 R CA 1.960 57.300 56.100 -1.266 0.000 0.945 175 R CB -0.189 29.333 30.300 -1.297 0.000 0.845 175 R HN 0.351 nan 8.270 nan 0.000 0.430 176 N N 0.469 118.971 118.700 -0.330 0.000 2.166 176 N HA -0.142 4.597 4.740 -0.002 0.000 0.186 176 N C 1.482 176.898 175.510 -0.156 0.000 1.019 176 N CA 1.673 54.605 53.050 -0.196 0.000 0.856 176 N CB -0.306 38.078 38.487 -0.172 0.000 0.993 176 N HN 0.399 nan 8.380 nan 0.000 0.426 177 A N -0.613 122.116 122.820 -0.152 0.000 2.072 177 A HA 0.036 4.356 4.320 -0.002 0.000 0.216 177 A C 2.119 179.674 177.584 -0.048 0.000 1.156 177 A CA 0.561 52.548 52.037 -0.084 0.000 0.701 177 A CB -0.168 18.812 19.000 -0.033 0.000 0.816 177 A HN 0.409 nan 8.150 nan 0.000 0.458 178 c N -0.447 118.111 118.600 -0.070 0.000 3.019 178 c HA 0.364 4.933 4.570 -0.002 0.000 0.295 178 c C 1.302 175.402 174.090 0.016 0.000 1.256 178 c CA -0.482 55.839 56.329 -0.013 0.000 1.706 178 c CB -1.333 41.187 42.510 0.017 0.000 2.153 178 c HN 0.681 nan 8.230 nan 0.000 0.618 179 I N 0.000 120.570 120.570 -0.000 0.000 2.984 179 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 179 I CA 0.000 61.326 61.300 0.043 0.000 1.566 179 I CB 0.000 38.026 38.000 0.043 0.000 1.214 179 I HN 0.000 nan 8.210 nan 0.000 0.494