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 3bja_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXNNRELYGN IRDVYHLLQK NLDKAIEQYD ISYVQFGVIQ VLAKSGKVSX DATA SEQUENCE SKLIENXGCV PSNXTTXIQR XKRDGYVXTE KNPNDQRETL VYLTKKGEET DATA SEQUENCE KKQVDVQYSD FLKENCGCFT KEEEGILEDL LLKWKKHLN 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.935 3.960 -0.042 0.000 0.244 0 G C 0.000 174.911 174.900 0.018 0.000 0.946 0 G CA 0.000 45.106 45.100 0.009 0.000 0.502 3 N N 1.445 120.159 118.700 0.022 0.000 2.142 3 N HA -0.030 4.684 4.740 -0.042 0.000 0.186 3 N C 1.692 177.264 175.510 0.103 0.000 1.023 3 N CA 1.264 54.341 53.050 0.045 0.000 0.852 3 N CB -0.107 38.399 38.487 0.031 0.000 0.998 3 N HN 0.425 nan 8.380 nan 0.000 0.424 4 R N 1.235 121.790 120.500 0.091 0.000 2.075 4 R HA -0.029 4.286 4.340 -0.042 0.000 0.232 4 R C 1.550 177.943 176.300 0.154 0.000 1.126 4 R CA 1.078 57.258 56.100 0.132 0.000 0.963 4 R CB 0.091 30.445 30.300 0.090 0.000 0.858 4 R HN 0.176 nan 8.270 nan 0.000 0.435 5 E N 0.554 120.815 120.200 0.101 0.000 2.153 5 E HA -0.210 4.115 4.350 -0.042 0.000 0.194 5 E C 1.936 178.597 176.600 0.102 0.000 0.988 5 E CA 0.903 57.354 56.400 0.084 0.000 0.811 5 E CB -0.098 29.633 29.700 0.052 0.000 0.746 5 E HN 0.248 nan 8.360 nan 0.000 0.466 6 L N 0.180 121.476 121.223 0.122 0.000 2.072 6 L HA -0.150 4.165 4.340 -0.042 0.000 0.205 6 L C 2.329 179.373 176.870 0.289 0.000 1.079 6 L CA 1.457 56.390 54.840 0.156 0.000 0.752 6 L CB -0.762 41.347 42.059 0.083 0.000 0.906 6 L HN 0.041 nan 8.230 nan 0.000 0.436 7 Y N 0.471 120.872 120.300 0.169 0.000 2.128 7 Y HA -0.138 4.385 4.550 -0.045 0.000 0.284 7 Y C 2.307 178.259 175.900 0.087 0.000 1.154 7 Y CA 1.794 59.984 58.100 0.150 0.000 1.149 7 Y CB -0.988 37.535 38.460 0.106 0.000 0.976 7 Y HN 0.203 nan 8.280 nan 0.000 0.505 8 G N 0.204 109.029 108.800 0.042 0.000 2.440 8 G HA2 -0.326 3.609 3.960 -0.042 0.000 0.218 8 G HA3 -0.326 3.609 3.960 -0.042 0.000 0.218 8 G C 1.586 176.459 174.900 -0.046 0.000 1.154 8 G CA 1.136 46.202 45.100 -0.057 0.000 0.767 8 G HN 0.408 nan 8.290 nan 0.000 0.552 9 N N 0.306 119.023 118.700 0.027 0.000 2.142 9 N HA -0.025 4.689 4.740 -0.042 0.000 0.186 9 N C 2.115 177.643 175.510 0.031 0.000 1.023 9 N CA 0.637 53.712 53.050 0.041 0.000 0.852 9 N CB -0.195 38.336 38.487 0.075 0.000 0.998 9 N HN 0.388 nan 8.380 nan 0.000 0.424 10 I N 1.179 121.776 120.570 0.045 0.000 2.252 10 I HA -0.201 3.944 4.170 -0.042 0.000 0.245 10 I C 2.274 178.311 176.117 -0.134 0.000 1.102 10 I CA 0.929 62.235 61.300 0.011 0.000 1.385 10 I CB 0.115 38.147 38.000 0.053 0.000 1.064 10 I HN 0.061 nan 8.210 nan 0.000 0.414 11 R N 0.542 120.871 120.500 -0.284 0.000 2.070 11 R HA -0.192 4.123 4.340 -0.042 0.000 0.233 11 R C 1.906 177.988 176.300 -0.362 0.000 1.137 11 R CA 1.973 57.800 56.100 -0.454 0.000 0.945 11 R CB -0.528 29.474 30.300 -0.497 0.000 0.845 11 R HN 0.401 nan 8.270 nan 0.000 0.430 12 D N 0.194 120.508 120.400 -0.144 0.000 2.104 12 D HA -0.131 4.484 4.640 -0.042 0.000 0.194 12 D C 1.993 178.299 176.300 0.010 0.000 0.994 12 D CA 1.047 55.038 54.000 -0.015 0.000 0.830 12 D CB -0.300 40.511 40.800 0.017 0.000 0.959 12 D HN 0.003 nan 8.370 nan 0.000 0.452 13 V N 0.367 120.289 119.914 0.013 0.000 2.343 13 V HA -0.264 3.830 4.120 -0.042 0.000 0.247 13 V C 2.175 178.301 176.094 0.054 0.000 1.051 13 V CA 1.415 63.743 62.300 0.046 0.000 1.036 13 V CB -0.653 31.215 31.823 0.075 0.000 0.654 13 V HN 0.204 nan 8.190 nan 0.000 0.451 14 Y N 0.845 121.072 120.300 -0.121 0.000 2.145 14 Y HA -0.295 4.228 4.550 -0.045 0.000 0.286 14 Y C 2.560 178.414 175.900 -0.077 0.000 1.145 14 Y CA 2.246 60.267 58.100 -0.131 0.000 1.148 14 Y CB -0.433 37.885 38.460 -0.237 0.000 0.981 14 Y HN 0.420 nan 8.280 nan 0.000 0.507 15 H N -0.668 118.443 119.070 0.068 0.000 2.357 15 H HA -0.140 4.392 4.556 -0.040 0.000 0.301 15 H C 2.212 177.490 175.328 -0.083 0.000 1.082 15 H CA 1.345 57.370 56.048 -0.039 0.000 1.342 15 H CB -0.167 29.609 29.762 0.024 0.000 1.389 15 H HN 0.314 nan 8.280 nan 0.000 0.511 16 L N 0.339 121.609 121.223 0.077 0.000 2.083 16 L HA -0.199 4.115 4.340 -0.042 0.000 0.209 16 L C 2.185 179.072 176.870 0.029 0.000 1.083 16 L CA 0.844 55.709 54.840 0.041 0.000 0.752 16 L CB -0.292 41.790 42.059 0.039 0.000 0.899 16 L HN 0.289 nan 8.230 nan 0.000 0.433 17 L N -0.993 120.235 121.223 0.008 0.000 2.056 17 L HA -0.226 4.088 4.340 -0.042 0.000 0.207 17 L C 2.715 179.567 176.870 -0.030 0.000 1.078 17 L CA 1.230 56.121 54.840 0.085 0.000 0.749 17 L CB -0.466 41.633 42.059 0.065 0.000 0.901 17 L HN 0.328 nan 8.230 nan 0.000 0.433 18 Q N 0.000 119.643 119.800 -0.262 0.000 2.020 18 Q HA -0.276 4.039 4.340 -0.042 0.000 0.202 18 Q C 2.251 178.129 176.000 -0.203 0.000 0.982 18 Q CA 1.775 57.339 55.803 -0.398 0.000 0.838 18 Q CB -0.158 28.209 28.738 -0.617 0.000 0.899 18 Q HN 0.350 nan 8.270 nan 0.000 0.423 19 K N 0.621 120.957 120.400 -0.105 0.000 2.034 19 K HA -0.233 4.062 4.320 -0.042 0.000 0.214 19 K C 1.615 178.203 176.600 -0.021 0.000 1.051 19 K CA 1.844 58.109 56.287 -0.036 0.000 0.931 19 K CB -0.020 32.475 32.500 -0.007 0.000 0.715 19 K HN 0.116 nan 8.250 nan 0.000 0.446 20 N N 0.814 119.529 118.700 0.026 0.000 2.244 20 N HA -0.138 4.576 4.740 -0.042 0.000 0.183 20 N C 1.597 177.115 175.510 0.013 0.000 1.016 20 N CA 0.762 53.872 53.050 0.100 0.000 0.866 20 N CB -0.284 38.346 38.487 0.238 0.000 0.980 20 N HN 0.177 nan 8.380 nan 0.000 0.430 21 L N 1.312 122.354 121.223 -0.302 0.000 2.056 21 L HA -0.069 4.245 4.340 -0.042 0.000 0.207 21 L C 1.234 177.877 176.870 -0.378 0.000 1.078 21 L CA 1.826 56.178 54.840 -0.814 0.000 0.749 21 L CB -0.726 40.684 42.059 -1.082 0.000 0.901 21 L HN -0.043 nan 8.230 nan 0.000 0.433 22 D N -0.367 119.917 120.400 -0.193 0.000 2.149 22 D HA -0.191 4.424 4.640 -0.042 0.000 0.198 22 D C 2.129 178.392 176.300 -0.062 0.000 0.990 22 D CA 0.872 54.825 54.000 -0.079 0.000 0.839 22 D CB -0.088 40.720 40.800 0.013 0.000 0.948 22 D HN 0.205 nan 8.370 nan 0.000 0.460 23 K N 0.786 121.156 120.400 -0.050 0.000 2.026 23 K HA -0.029 4.266 4.320 -0.042 0.000 0.208 23 K C 1.921 178.508 176.600 -0.022 0.000 1.048 23 K CA 1.127 57.401 56.287 -0.022 0.000 0.929 23 K CB -0.290 32.210 32.500 0.001 0.000 0.713 23 K HN 0.060 nan 8.250 nan 0.000 0.439 24 A N 1.703 124.503 122.820 -0.034 0.000 1.902 24 A HA -0.129 4.166 4.320 -0.042 0.000 0.217 24 A C 2.054 179.638 177.584 0.000 0.000 1.181 24 A CA 1.688 53.721 52.037 -0.006 0.000 0.623 24 A CB -0.566 18.440 19.000 0.010 0.000 0.818 24 A HN 0.536 nan 8.150 nan 0.000 0.443 25 I N -3.430 117.107 120.570 -0.054 0.000 3.883 25 I HA 0.181 4.326 4.170 -0.042 0.000 0.326 25 I C 1.543 177.714 176.117 0.090 0.000 1.283 25 I CA 0.836 62.165 61.300 0.048 0.000 1.161 25 I CB -0.154 37.753 38.000 -0.155 0.000 1.012 25 I HN 0.393 nan 8.210 nan 0.000 0.421 26 E N 2.690 122.894 120.200 0.006 0.000 2.086 26 E HA -0.354 3.971 4.350 -0.042 0.000 0.200 26 E C 2.142 178.719 176.600 -0.039 0.000 1.012 26 E CA 2.677 59.068 56.400 -0.014 0.000 0.812 26 E CB -0.193 29.491 29.700 -0.027 0.000 0.743 26 E HN 0.866 nan 8.360 nan 0.000 0.453 27 Q N -0.835 118.890 119.800 -0.125 0.000 2.248 27 Q HA -0.206 4.108 4.340 -0.042 0.000 0.208 27 Q C 1.092 176.899 176.000 -0.322 0.000 0.984 27 Q CA 1.655 57.299 55.803 -0.265 0.000 0.875 27 Q CB -0.510 27.980 28.738 -0.415 0.000 0.910 27 Q HN 0.459 nan 8.270 nan 0.000 0.433 28 Y N 1.462 121.765 120.300 0.006 0.000 2.462 28 Y HA 0.098 4.622 4.550 -0.043 0.000 0.293 28 Y C -0.280 175.648 175.900 0.047 0.000 1.195 28 Y CA -0.057 58.060 58.100 0.028 0.000 1.276 28 Y CB 0.163 38.630 38.460 0.012 0.000 1.082 28 Y HN 0.133 nan 8.280 nan 0.000 0.514 29 D N 1.075 121.546 120.400 0.119 0.000 2.708 29 D HA -0.212 4.403 4.640 -0.042 0.000 0.236 29 D C -0.232 176.129 176.300 0.102 0.000 1.146 29 D CA 1.200 55.263 54.000 0.106 0.000 0.662 29 D CB -1.562 39.315 40.800 0.128 0.000 1.059 29 D HN 0.569 nan 8.370 nan 0.000 0.428 30 I N -3.763 116.840 120.570 0.055 0.000 2.994 30 I HA 0.648 4.793 4.170 -0.042 0.000 0.306 30 I C 0.123 176.223 176.117 -0.028 0.000 1.195 30 I CA -0.906 60.383 61.300 -0.017 0.000 1.001 30 I CB 2.469 40.411 38.000 -0.096 0.000 1.244 30 I HN -0.075 nan 8.210 nan 0.000 0.437 31 S N 1.769 117.428 115.700 -0.068 0.000 0.000 31 S HA 0.436 4.881 4.470 -0.042 0.000 0.000 31 S C 0.890 175.440 174.600 -0.083 0.000 0.000 31 S CA -0.123 58.026 58.200 -0.086 0.000 0.000 31 S CB 0.885 63.992 63.200 -0.156 0.000 0.000 31 S HN 0.929 nan 8.310 nan 0.000 0.000 32 Y N -0.520 119.747 120.300 -0.056 0.000 2.193 32 Y HA -0.073 4.453 4.550 -0.040 0.000 0.285 32 Y C 2.305 178.237 175.900 0.054 0.000 1.166 32 Y CA 1.458 59.550 58.100 -0.014 0.000 1.181 32 Y CB -1.254 37.169 38.460 -0.061 0.000 0.976 32 Y HN 0.357 nan 8.280 nan 0.000 0.520 33 V N 1.072 120.635 119.914 -0.586 0.000 2.295 33 V HA -0.320 3.775 4.120 -0.042 0.000 0.246 33 V C 2.087 178.088 176.094 -0.155 0.000 1.049 33 V CA 2.570 64.660 62.300 -0.351 0.000 1.024 33 V CB -0.402 31.149 31.823 -0.453 0.000 0.648 33 V HN 0.539 nan 8.190 nan 0.000 0.447 34 Q N -0.652 119.058 119.800 -0.150 0.000 2.083 34 Q HA -0.095 4.219 4.340 -0.042 0.000 0.198 34 Q C 1.881 177.808 176.000 -0.122 0.000 0.969 34 Q CA 2.150 57.872 55.803 -0.135 0.000 0.838 34 Q CB -0.623 28.017 28.738 -0.163 0.000 0.900 34 Q HN 0.755 nan 8.270 nan 0.000 0.436 35 F N 0.810 120.630 119.950 -0.218 0.000 2.091 35 F HA -0.176 4.325 4.527 -0.043 0.000 0.299 35 F C 2.016 177.701 175.800 -0.191 0.000 1.103 35 F CA 1.940 59.806 58.000 -0.224 0.000 1.228 35 F CB -0.809 38.066 39.000 -0.208 0.000 0.984 35 F HN 0.120 nan 8.300 nan 0.000 0.477 36 G N 0.102 108.829 108.800 -0.122 0.000 2.476 36 G HA2 -0.273 3.661 3.960 -0.042 0.000 0.218 36 G HA3 -0.273 3.661 3.960 -0.042 0.000 0.218 36 G C 1.784 176.558 174.900 -0.211 0.000 1.164 36 G CA 1.483 46.482 45.100 -0.169 0.000 0.768 36 G HN 0.373 nan 8.290 nan 0.000 0.560 37 V N 1.118 120.936 119.914 -0.159 0.000 2.287 37 V HA -0.187 3.907 4.120 -0.042 0.000 0.248 37 V C 2.809 178.797 176.094 -0.177 0.000 1.053 37 V CA 1.735 63.953 62.300 -0.136 0.000 1.027 37 V CB -0.406 31.355 31.823 -0.104 0.000 0.646 37 V HN 0.416 nan 8.190 nan 0.000 0.447 38 I N -0.501 119.920 120.570 -0.248 0.000 2.226 38 I HA -0.256 3.888 4.170 -0.042 0.000 0.245 38 I C 2.763 178.697 176.117 -0.305 0.000 1.100 38 I CA 1.298 62.438 61.300 -0.267 0.000 1.374 38 I CB -0.413 37.398 38.000 -0.315 0.000 1.057 38 I HN 0.342 nan 8.210 nan 0.000 0.413 39 Q N 0.273 119.800 119.800 -0.456 0.000 2.020 39 Q HA -0.147 4.167 4.340 -0.042 0.000 0.202 39 Q C 2.528 178.392 176.000 -0.226 0.000 0.982 39 Q CA 1.445 56.998 55.803 -0.415 0.000 0.838 39 Q CB -0.809 27.582 28.738 -0.578 0.000 0.899 39 Q HN 0.384 nan 8.270 nan 0.000 0.423 40 V N 1.500 121.303 119.914 -0.185 0.000 2.255 40 V HA -0.253 3.842 4.120 -0.042 0.000 0.247 40 V C 2.438 178.486 176.094 -0.078 0.000 1.051 40 V CA 1.606 63.843 62.300 -0.104 0.000 1.018 40 V CB -0.636 31.140 31.823 -0.077 0.000 0.641 40 V HN 0.283 nan 8.190 nan 0.000 0.445 41 L N -0.343 120.831 121.223 -0.081 0.000 2.362 41 L HA -0.067 4.248 4.340 -0.042 0.000 0.219 41 L C 2.526 179.375 176.870 -0.035 0.000 1.134 41 L CA 0.967 55.782 54.840 -0.041 0.000 0.807 41 L CB -0.638 41.403 42.059 -0.029 0.000 0.927 41 L HN 0.369 nan 8.230 nan 0.000 0.447 42 A N 0.028 122.807 122.820 -0.069 0.000 1.874 42 A HA -0.135 4.160 4.320 -0.042 0.000 0.214 42 A C 2.534 180.094 177.584 -0.039 0.000 1.189 42 A CA 1.239 53.243 52.037 -0.055 0.000 0.615 42 A CB -0.239 18.710 19.000 -0.085 0.000 0.830 42 A HN 0.185 nan 8.150 nan 0.000 0.443 43 K N 0.769 121.140 120.400 -0.049 0.000 1.985 43 K HA -0.037 4.258 4.320 -0.042 0.000 0.210 43 K C 1.605 178.192 176.600 -0.021 0.000 1.047 43 K CA 1.137 57.404 56.287 -0.033 0.000 0.932 43 K CB -1.134 31.344 32.500 -0.035 0.000 0.716 43 K HN 0.857 nan 8.250 nan 0.000 0.439 44 S N -0.367 115.321 115.700 -0.020 0.000 2.632 44 S HA 0.555 5.000 4.470 -0.042 0.000 0.267 44 S C 1.017 175.614 174.600 -0.004 0.000 1.276 44 S CA -0.558 57.636 58.200 -0.011 0.000 0.998 44 S CB 1.476 64.670 63.200 -0.009 0.000 0.953 44 S HN 0.450 nan 8.310 nan 0.000 0.547 45 G N 0.431 109.228 108.800 -0.004 0.000 2.928 45 G HA2 0.249 4.184 3.960 -0.042 0.000 0.163 45 G HA3 0.249 4.184 3.960 -0.042 0.000 0.163 45 G C -0.417 174.494 174.900 0.019 0.000 1.573 45 G CA -0.851 44.248 45.100 -0.002 0.000 1.084 45 G HN 0.846 nan 8.290 nan 0.000 0.569 46 K N 0.726 121.121 120.400 -0.008 0.000 2.294 46 K HA 0.307 4.602 4.320 -0.042 0.000 0.288 46 K C 0.156 176.768 176.600 0.020 0.000 1.072 46 K CA -0.358 55.937 56.287 0.014 0.000 0.960 46 K CB -0.215 32.203 32.500 -0.136 0.000 1.043 46 K HN 0.303 nan 8.250 nan 0.000 0.455 47 V N 0.826 120.767 119.914 0.045 0.000 3.193 47 V HA 0.526 4.621 4.120 -0.042 0.000 0.320 47 V C 0.297 176.413 176.094 0.037 0.000 1.112 47 V CA -0.824 61.493 62.300 0.027 0.000 1.026 47 V CB 1.396 33.230 31.823 0.017 0.000 1.128 47 V HN 0.760 nan 8.190 nan 0.000 0.452 51 K N 1.625 122.028 120.400 0.005 0.000 2.074 51 K HA -0.015 4.280 4.320 -0.042 0.000 0.209 51 K C 1.964 178.565 176.600 0.002 0.000 1.048 51 K CA 1.393 57.683 56.287 0.004 0.000 0.926 51 K CB -0.569 31.934 32.500 0.004 0.000 0.713 51 K HN 0.328 nan 8.250 nan 0.000 0.444 52 L N 1.241 122.465 121.223 0.002 0.000 2.027 52 L HA -0.100 4.214 4.340 -0.042 0.000 0.206 52 L C 2.128 178.996 176.870 -0.002 0.000 1.074 52 L CA 1.390 56.229 54.840 -0.003 0.000 0.745 52 L CB -0.420 41.637 42.059 -0.003 0.000 0.898 52 L HN 0.084 nan 8.230 nan 0.000 0.433 53 I N -0.405 120.166 120.570 0.001 0.000 2.208 53 I HA -0.313 3.832 4.170 -0.042 0.000 0.245 53 I C 2.385 178.505 176.117 0.006 0.000 1.097 53 I CA 1.577 62.879 61.300 0.004 0.000 1.363 53 I CB -0.361 37.642 38.000 0.004 0.000 1.051 53 I HN 0.367 nan 8.210 nan 0.000 0.413 54 E N 0.524 120.726 120.200 0.004 0.000 2.047 54 E HA -0.128 4.196 4.350 -0.042 0.000 0.191 54 E C 0.771 177.374 176.600 0.005 0.000 0.987 54 E CA 0.698 57.101 56.400 0.005 0.000 0.799 54 E CB -0.087 29.615 29.700 0.003 0.000 0.752 54 E HN 0.456 nan 8.360 nan 0.000 0.449 58 C N 2.364 121.720 119.300 0.092 0.000 2.397 58 C HA 0.748 5.183 4.460 -0.042 0.000 0.325 58 C C -0.165 174.879 174.990 0.091 0.000 1.201 58 C CA -0.574 58.505 59.018 0.102 0.000 1.377 58 C CB 0.411 28.251 27.740 0.166 0.000 2.038 58 C HN 0.313 nan 8.230 nan 0.000 0.457 59 V N 9.006 128.957 119.914 0.062 0.000 2.432 59 V HA 0.429 4.524 4.120 -0.042 0.000 0.275 59 V C -1.164 174.957 176.094 0.046 0.000 1.043 59 V CA -0.618 61.708 62.300 0.043 0.000 0.925 59 V CB 1.105 32.944 31.823 0.027 0.000 0.985 59 V HN 0.895 nan 8.190 nan 0.000 0.466 60 P HA 0.353 nan 4.420 nan 0.000 0.275 60 P C 0.326 177.637 177.300 0.018 0.000 1.266 60 P CA -0.486 62.630 63.100 0.026 0.000 0.793 60 P CB 0.923 32.620 31.700 -0.004 0.000 1.074 61 S N -0.398 115.312 115.700 0.017 0.000 2.743 61 S HA 0.148 4.592 4.470 -0.042 0.000 0.230 61 S C 0.657 175.260 174.600 0.005 0.000 0.950 61 S CA -0.298 57.910 58.200 0.013 0.000 0.976 61 S CB -1.185 62.025 63.200 0.016 0.000 0.779 61 S HN 0.703 nan 8.310 nan 0.000 0.487 68 Q N 1.193 120.987 119.800 -0.011 0.000 2.135 68 Q HA -0.112 4.203 4.340 -0.042 0.000 0.204 68 Q C 1.374 177.367 176.000 -0.010 0.000 0.981 68 Q CA 1.323 57.118 55.803 -0.014 0.000 0.856 68 Q CB -0.149 28.581 28.738 -0.013 0.000 0.902 68 Q HN 0.249 nan 8.270 nan 0.000 0.425 72 R N 1.089 121.552 120.500 -0.062 0.000 2.075 72 R HA -0.033 4.282 4.340 -0.042 0.000 0.232 72 R C 0.831 177.060 176.300 -0.119 0.000 1.126 72 R CA 1.998 58.054 56.100 -0.073 0.000 0.963 72 R CB -0.336 29.934 30.300 -0.050 0.000 0.858 72 R HN 0.060 nan 8.270 nan 0.000 0.435 73 D N 0.326 120.637 120.400 -0.148 0.000 2.265 73 D HA -0.057 4.558 4.640 -0.042 0.000 0.208 73 D C 1.063 177.062 176.300 -0.502 0.000 0.977 73 D CA 1.848 55.660 54.000 -0.313 0.000 0.871 73 D CB -0.015 40.578 40.800 -0.344 0.000 0.925 73 D HN 0.667 nan 8.370 nan 0.000 0.485 74 G N -0.446 108.150 108.800 -0.340 0.000 2.141 74 G HA2 -0.334 3.600 3.960 -0.042 0.000 0.242 74 G HA3 -0.334 3.600 3.960 -0.042 0.000 0.242 74 G C 0.670 175.426 174.900 -0.240 0.000 0.982 74 G CA 0.389 45.326 45.100 -0.271 0.000 0.662 74 G HN 0.289 nan 8.290 nan 0.000 0.527 75 Y N -0.101 120.166 120.300 -0.055 0.000 2.231 75 Y HA 0.366 4.891 4.550 -0.041 0.000 0.294 75 Y C 2.053 177.898 175.900 -0.092 0.000 1.120 75 Y CA 1.105 59.169 58.100 -0.059 0.000 1.141 75 Y CB -0.422 38.007 38.460 -0.051 0.000 1.022 75 Y HN 0.702 nan 8.280 nan 0.000 0.523 79 E N -0.567 119.686 120.200 0.089 0.000 2.372 79 E HA 0.655 4.980 4.350 -0.042 0.000 0.279 79 E C -0.654 175.985 176.600 0.065 0.000 0.946 79 E CA -1.387 55.067 56.400 0.089 0.000 0.769 79 E CB 1.305 31.093 29.700 0.146 0.000 1.230 79 E HN 0.946 nan 8.360 nan 0.000 0.442 80 K N 2.143 122.568 120.400 0.042 0.000 2.350 80 K HA 0.127 4.421 4.320 -0.042 0.000 0.279 80 K C -0.041 176.576 176.600 0.027 0.000 1.027 80 K CA -0.301 56.004 56.287 0.029 0.000 0.969 80 K CB 0.267 32.779 32.500 0.019 0.000 0.954 80 K HN 0.565 nan 8.250 nan 0.000 0.474 81 N N 3.295 122.008 118.700 0.021 0.000 2.452 81 N HA 0.095 4.809 4.740 -0.042 0.000 0.266 81 N C -1.783 173.732 175.510 0.008 0.000 1.209 81 N CA -2.089 50.969 53.050 0.013 0.000 0.929 81 N CB 1.375 39.868 38.487 0.010 0.000 1.063 81 N HN 0.324 nan 8.380 nan 0.000 0.472 82 P HA -0.072 nan 4.420 nan 0.000 0.221 82 P C 0.275 177.575 177.300 0.000 0.000 1.145 82 P CA 0.950 64.051 63.100 0.002 0.000 0.795 82 P CB 0.350 32.050 31.700 -0.002 0.000 0.775 83 N N -0.526 118.174 118.700 -0.001 0.000 2.124 83 N HA -0.072 4.643 4.740 -0.042 0.000 0.189 83 N C 0.512 176.022 175.510 0.000 0.000 1.050 83 N CA 1.249 54.298 53.050 -0.001 0.000 0.848 83 N CB -1.034 37.451 38.487 -0.003 0.000 1.027 83 N HN 0.079 nan 8.380 nan 0.000 0.435 84 D N 0.195 120.596 120.400 0.002 0.000 2.427 84 D HA 0.325 4.940 4.640 -0.042 0.000 0.226 84 D C 0.771 177.074 176.300 0.005 0.000 1.076 84 D CA -0.140 53.862 54.000 0.003 0.000 0.849 84 D CB 0.801 41.603 40.800 0.003 0.000 1.052 84 D HN 0.222 nan 8.370 nan 0.000 0.515 85 Q N 3.650 123.452 119.800 0.004 0.000 2.291 85 Q HA -0.144 4.171 4.340 -0.042 0.000 0.206 85 Q C 1.857 177.861 176.000 0.006 0.000 0.976 85 Q CA 1.456 57.263 55.803 0.006 0.000 0.875 85 Q CB -0.531 28.209 28.738 0.004 0.000 0.927 85 Q HN 0.545 nan 8.270 nan 0.000 0.450 86 R N 0.018 120.521 120.500 0.005 0.000 2.335 86 R HA 0.162 4.477 4.340 -0.042 0.000 0.223 86 R C -0.089 176.215 176.300 0.006 0.000 0.940 86 R CA 0.040 56.143 56.100 0.005 0.000 1.086 86 R CB 0.171 30.473 30.300 0.004 0.000 1.073 86 R HN 0.624 nan 8.270 nan 0.000 0.504 87 E N -0.108 120.097 120.200 0.008 0.000 2.222 87 E HA 0.210 4.535 4.350 -0.042 0.000 0.267 87 E C -1.351 175.258 176.600 0.016 0.000 0.884 87 E CA -0.628 55.779 56.400 0.011 0.000 0.764 87 E CB 1.837 31.543 29.700 0.010 0.000 1.169 87 E HN -0.051 nan 8.360 nan 0.000 0.413 88 T N 4.339 118.904 114.554 0.019 0.000 2.779 88 T HA 0.388 4.713 4.350 -0.042 0.000 0.280 88 T C -0.193 174.531 174.700 0.038 0.000 0.987 88 T CA -0.533 61.583 62.100 0.027 0.000 0.966 88 T CB 0.414 69.294 68.868 0.019 0.000 0.933 88 T HN 0.333 nan 8.240 nan 0.000 0.442 89 L N 3.355 124.615 121.223 0.061 0.000 2.334 89 L HA 0.724 5.039 4.340 -0.042 0.000 0.277 89 L C -0.370 176.586 176.870 0.143 0.000 1.075 89 L CA -0.906 53.989 54.840 0.091 0.000 0.804 89 L CB 1.252 43.366 42.059 0.090 0.000 1.174 89 L HN 0.321 nan 8.230 nan 0.000 0.438 90 V N 2.450 122.455 119.914 0.151 0.000 2.823 90 V HA 0.619 4.714 4.120 -0.042 0.000 0.312 90 V C -1.072 175.166 176.094 0.240 0.000 1.072 90 V CA -0.737 61.639 62.300 0.127 0.000 0.937 90 V CB 1.752 33.596 31.823 0.035 0.000 1.013 90 V HN 0.697 nan 8.190 nan 0.000 0.430 91 Y N 1.105 121.400 120.300 -0.007 0.000 2.641 91 Y HA 0.739 5.264 4.550 -0.043 0.000 0.333 91 Y C -1.291 174.607 175.900 -0.002 0.000 1.174 91 Y CA -1.581 56.514 58.100 -0.009 0.000 1.057 91 Y CB 0.993 39.448 38.460 -0.008 0.000 1.322 91 Y HN 0.461 nan 8.280 nan 0.000 0.457 92 L N 3.047 124.329 121.223 0.099 0.000 2.426 92 L HA 0.395 4.709 4.340 -0.042 0.000 0.271 92 L C 0.863 177.759 176.870 0.042 0.000 1.169 92 L CA -0.104 54.752 54.840 0.028 0.000 0.836 92 L CB 1.154 43.237 42.059 0.040 0.000 1.112 92 L HN 0.999 nan 8.230 nan 0.000 0.465 93 T N -1.137 113.408 114.554 -0.014 0.000 2.810 93 T HA 0.161 4.486 4.350 -0.042 0.000 0.277 93 T C 0.953 175.679 174.700 0.043 0.000 0.973 93 T CA -0.710 61.392 62.100 0.004 0.000 0.949 93 T CB 1.346 70.190 68.868 -0.040 0.000 1.075 93 T HN 0.614 nan 8.240 nan 0.000 0.537 94 K N 0.298 120.722 120.400 0.041 0.000 2.032 94 K HA -0.154 4.141 4.320 -0.042 0.000 0.209 94 K C 2.341 178.964 176.600 0.039 0.000 1.048 94 K CA 1.521 57.831 56.287 0.039 0.000 0.927 94 K CB -0.236 32.283 32.500 0.032 0.000 0.712 94 K HN 0.682 nan 8.250 nan 0.000 0.441 95 K N -0.340 120.080 120.400 0.034 0.000 2.032 95 K HA -0.138 4.156 4.320 -0.042 0.000 0.209 95 K C 2.026 178.694 176.600 0.113 0.000 1.048 95 K CA 1.809 58.127 56.287 0.052 0.000 0.927 95 K CB -0.385 32.118 32.500 0.005 0.000 0.712 95 K HN 0.326 nan 8.250 nan 0.000 0.441 96 G N 0.462 109.339 108.800 0.127 0.000 2.422 96 G HA2 -0.257 3.678 3.960 -0.042 0.000 0.218 96 G HA3 -0.257 3.678 3.960 -0.042 0.000 0.218 96 G C 1.326 176.255 174.900 0.049 0.000 1.140 96 G CA 0.815 46.004 45.100 0.148 0.000 0.775 96 G HN 0.419 nan 8.290 nan 0.000 0.545 97 E N 0.489 120.712 120.200 0.039 0.000 2.072 97 E HA -0.064 4.260 4.350 -0.042 0.000 0.191 97 E C 2.394 179.002 176.600 0.012 0.000 0.985 97 E CA 1.222 57.632 56.400 0.017 0.000 0.801 97 E CB -0.052 29.664 29.700 0.027 0.000 0.750 97 E HN 0.585 nan 8.360 nan 0.000 0.452 98 E N -0.778 119.441 120.200 0.031 0.000 2.072 98 E HA -0.133 4.191 4.350 -0.042 0.000 0.191 98 E C 2.041 178.658 176.600 0.027 0.000 0.985 98 E CA 1.518 57.939 56.400 0.034 0.000 0.801 98 E CB -0.027 29.701 29.700 0.048 0.000 0.750 98 E HN 0.211 nan 8.360 nan 0.000 0.452 99 T N 1.253 115.833 114.554 0.043 0.000 2.759 99 T HA -0.197 4.127 4.350 -0.042 0.000 0.269 99 T C 1.764 176.396 174.700 -0.113 0.000 1.042 99 T CA 1.282 63.383 62.100 0.003 0.000 1.140 99 T CB -0.102 68.810 68.868 0.073 0.000 0.864 99 T HN 0.111 nan 8.240 nan 0.000 0.455 100 K N 1.343 121.688 120.400 -0.091 0.000 2.032 100 K HA -0.180 4.114 4.320 -0.042 0.000 0.209 100 K C 2.761 179.313 176.600 -0.080 0.000 1.048 100 K CA 1.856 58.075 56.287 -0.114 0.000 0.927 100 K CB -0.313 32.120 32.500 -0.110 0.000 0.712 100 K HN 0.330 nan 8.250 nan 0.000 0.441 101 K N 1.159 121.532 120.400 -0.045 0.000 2.044 101 K HA -0.243 4.052 4.320 -0.042 0.000 0.210 101 K C 2.040 178.628 176.600 -0.021 0.000 1.049 101 K CA 2.119 58.398 56.287 -0.014 0.000 0.927 101 K CB -1.044 31.460 32.500 0.006 0.000 0.713 101 K HN 0.508 nan 8.250 nan 0.000 0.443 102 Q N -0.234 119.534 119.800 -0.053 0.000 2.119 102 Q HA -0.040 4.274 4.340 -0.042 0.000 0.201 102 Q C 2.297 178.143 176.000 -0.256 0.000 0.972 102 Q CA 1.401 57.169 55.803 -0.059 0.000 0.847 102 Q CB -0.091 28.676 28.738 0.048 0.000 0.903 102 Q HN 0.414 nan 8.270 nan 0.000 0.433 103 V N 1.221 120.853 119.914 -0.470 0.000 2.548 103 V HA -0.189 3.906 4.120 -0.042 0.000 0.249 103 V C 1.366 177.446 176.094 -0.023 0.000 1.055 103 V CA 1.478 63.496 62.300 -0.470 0.000 1.065 103 V CB -0.417 31.189 31.823 -0.361 0.000 0.681 103 V HN 0.281 nan 8.190 nan 0.000 0.462 104 D N 0.479 120.913 120.400 0.057 0.000 2.182 104 D HA -0.140 4.475 4.640 -0.042 0.000 0.201 104 D C 2.133 178.544 176.300 0.184 0.000 0.986 104 D CA 1.190 55.297 54.000 0.179 0.000 0.847 104 D CB -0.165 40.705 40.800 0.118 0.000 0.942 104 D HN 0.353 nan 8.370 nan 0.000 0.467 105 V N 0.414 120.400 119.914 0.120 0.000 2.307 105 V HA -0.237 3.857 4.120 -0.042 0.000 0.245 105 V C 2.371 178.550 176.094 0.141 0.000 1.045 105 V CA 1.512 63.884 62.300 0.120 0.000 1.024 105 V CB -0.446 31.444 31.823 0.111 0.000 0.651 105 V HN 0.070 nan 8.190 nan 0.000 0.449 106 Q N -1.232 118.667 119.800 0.164 0.000 2.167 106 Q HA -0.145 4.169 4.340 -0.042 0.000 0.202 106 Q C 2.027 178.140 176.000 0.189 0.000 0.970 106 Q CA 1.547 57.453 55.803 0.172 0.000 0.855 106 Q CB -0.521 28.347 28.738 0.217 0.000 0.911 106 Q HN 0.760 nan 8.270 nan 0.000 0.438 107 Y N 0.105 120.431 120.300 0.044 0.000 2.181 107 Y HA -0.208 4.317 4.550 -0.041 0.000 0.288 107 Y C 2.551 178.559 175.900 0.181 0.000 1.146 107 Y CA 1.587 59.740 58.100 0.088 0.000 1.164 107 Y CB -0.621 37.921 38.460 0.137 0.000 0.982 107 Y HN 0.121 nan 8.280 nan 0.000 0.515 108 S N -0.217 115.568 115.700 0.141 0.000 2.359 108 S HA -0.204 4.240 4.470 -0.042 0.000 0.224 108 S C 1.771 176.366 174.600 -0.009 0.000 1.035 108 S CA 1.896 60.110 58.200 0.024 0.000 1.018 108 S CB -0.512 62.732 63.200 0.072 0.000 0.876 108 S HN 0.590 nan 8.310 nan 0.000 0.448 109 D N 0.227 120.654 120.400 0.045 0.000 2.144 109 D HA -0.065 4.549 4.640 -0.042 0.000 0.200 109 D C 1.577 177.886 176.300 0.015 0.000 0.978 109 D CA 0.914 54.931 54.000 0.028 0.000 0.833 109 D CB -0.518 40.317 40.800 0.058 0.000 0.961 109 D HN 0.548 nan 8.370 nan 0.000 0.470 110 F N 1.713 121.609 119.950 -0.089 0.000 2.069 110 F HA -0.168 4.335 4.527 -0.039 0.000 0.298 110 F C 2.096 177.803 175.800 -0.155 0.000 1.113 110 F CA 1.249 59.181 58.000 -0.114 0.000 1.214 110 F CB -0.500 38.434 39.000 -0.110 0.000 0.978 110 F HN -0.137 nan 8.300 nan 0.000 0.474 111 L N 0.166 121.111 121.223 -0.462 0.000 2.042 111 L HA -0.263 4.052 4.340 -0.042 0.000 0.210 111 L C 2.557 179.213 176.870 -0.357 0.000 1.076 111 L CA 1.765 56.294 54.840 -0.520 0.000 0.749 111 L CB -1.009 40.836 42.059 -0.356 0.000 0.893 111 L HN -0.012 nan 8.230 nan 0.000 0.432 112 K N -0.229 120.034 120.400 -0.229 0.000 2.001 112 K HA -0.149 4.146 4.320 -0.042 0.000 0.208 112 K C 1.894 178.389 176.600 -0.175 0.000 1.048 112 K CA 1.453 57.646 56.287 -0.157 0.000 0.932 112 K CB -0.568 31.877 32.500 -0.093 0.000 0.715 112 K HN 0.510 nan 8.250 nan 0.000 0.437 113 E N 0.235 120.328 120.200 -0.179 0.000 2.268 113 E HA -0.040 4.285 4.350 -0.042 0.000 0.195 113 E C 1.664 178.135 176.600 -0.214 0.000 0.995 113 E CA 0.922 57.228 56.400 -0.156 0.000 0.836 113 E CB -0.015 29.629 29.700 -0.093 0.000 0.763 113 E HN 0.399 nan 8.360 nan 0.000 0.491 114 N N -1.021 117.466 118.700 -0.356 0.000 2.397 114 N HA 0.048 4.763 4.740 -0.042 0.000 0.190 114 N C 0.506 175.818 175.510 -0.331 0.000 1.099 114 N CA 0.272 53.089 53.050 -0.389 0.000 0.876 114 N CB 0.816 38.920 38.487 -0.639 0.000 1.143 114 N HN 0.097 nan 8.380 nan 0.000 0.468 115 C N 0.679 119.786 119.300 -0.321 0.000 2.760 115 C HA 0.423 4.857 4.460 -0.042 0.000 0.293 115 C C 1.598 176.532 174.990 -0.094 0.000 1.383 115 C CA -0.626 58.292 59.018 -0.166 0.000 1.771 115 C CB -0.577 27.070 27.740 -0.155 0.000 2.353 115 C HN 0.381 nan 8.230 nan 0.000 0.578 116 G N -0.543 108.170 108.800 -0.145 0.000 3.651 116 G HA2 0.128 4.062 3.960 -0.042 0.000 0.279 116 G HA3 0.128 4.062 3.960 -0.042 0.000 0.279 116 G C 1.017 175.833 174.900 -0.140 0.000 1.024 116 G CA 0.685 45.725 45.100 -0.100 0.000 0.813 116 G HN 0.671 nan 8.290 nan 0.000 0.518 117 C N -1.502 117.626 119.300 -0.287 0.000 2.539 117 C HA 0.486 4.920 4.460 -0.042 0.000 0.268 117 C C 0.812 175.547 174.990 -0.426 0.000 1.395 117 C CA -1.160 57.618 59.018 -0.400 0.000 1.757 117 C CB -1.625 25.783 27.740 -0.553 0.000 1.851 117 C HN 0.093 nan 8.230 nan 0.000 0.545 118 F N 2.739 122.668 119.950 -0.034 0.000 2.378 118 F HA 0.484 5.000 4.527 -0.017 0.000 0.325 118 F C 1.353 177.140 175.800 -0.022 0.000 1.097 118 F CA -0.271 57.715 58.000 -0.024 0.000 1.079 118 F CB 0.509 39.498 39.000 -0.020 0.000 1.240 118 F HN 0.083 nan 8.300 nan 0.000 0.519 119 T N -1.242 113.431 114.554 0.199 0.000 2.828 119 T HA 0.190 4.514 4.350 -0.042 0.000 0.290 119 T C 1.105 175.860 174.700 0.092 0.000 1.019 119 T CA -0.867 61.294 62.100 0.100 0.000 1.031 119 T CB 0.885 69.793 68.868 0.068 0.000 1.001 119 T HN 0.433 nan 8.240 nan 0.000 0.531 120 K N 0.607 121.039 120.400 0.052 0.000 2.103 120 K HA -0.147 4.148 4.320 -0.042 0.000 0.207 120 K C 2.094 178.706 176.600 0.021 0.000 1.048 120 K CA 1.690 57.998 56.287 0.034 0.000 0.930 120 K CB -0.425 32.087 32.500 0.021 0.000 0.716 120 K HN 0.888 nan 8.250 nan 0.000 0.444 121 E N 1.241 121.453 120.200 0.020 0.000 2.051 121 E HA -0.186 4.139 4.350 -0.042 0.000 0.192 121 E C 1.741 178.336 176.600 -0.008 0.000 0.991 121 E CA 1.187 57.590 56.400 0.006 0.000 0.799 121 E CB 0.144 29.849 29.700 0.008 0.000 0.748 121 E HN 0.337 nan 8.360 nan 0.000 0.449 122 E N 0.353 120.557 120.200 0.007 0.000 2.077 122 E HA -0.220 4.104 4.350 -0.042 0.000 0.193 122 E C 2.094 178.610 176.600 -0.139 0.000 0.989 122 E CA 1.199 57.575 56.400 -0.040 0.000 0.800 122 E CB -0.058 29.679 29.700 0.062 0.000 0.746 122 E HN 0.343 nan 8.360 nan 0.000 0.452 123 E N 0.074 120.234 120.200 -0.068 0.000 2.070 123 E HA -0.193 4.132 4.350 -0.042 0.000 0.197 123 E C 2.223 178.772 176.600 -0.085 0.000 1.004 123 E CA 1.077 57.425 56.400 -0.086 0.000 0.805 123 E CB -0.278 29.426 29.700 0.006 0.000 0.744 123 E HN 0.346 nan 8.360 nan 0.000 0.451 124 G N 0.895 109.665 108.800 -0.051 0.000 2.422 124 G HA2 -0.239 3.695 3.960 -0.042 0.000 0.218 124 G HA3 -0.239 3.695 3.960 -0.042 0.000 0.218 124 G C 1.572 176.439 174.900 -0.055 0.000 1.146 124 G CA 0.690 45.766 45.100 -0.040 0.000 0.769 124 G HN 0.128 nan 8.290 nan 0.000 0.547 125 I N -0.239 120.286 120.570 -0.074 0.000 2.233 125 I HA -0.068 4.077 4.170 -0.042 0.000 0.243 125 I C 2.545 178.600 176.117 -0.104 0.000 1.093 125 I CA 0.385 61.637 61.300 -0.080 0.000 1.380 125 I CB -0.224 37.728 38.000 -0.079 0.000 1.067 125 I HN 0.126 nan 8.210 nan 0.000 0.413 126 L N 1.051 122.173 121.223 -0.169 0.000 2.042 126 L HA -0.247 4.067 4.340 -0.042 0.000 0.210 126 L C 2.453 179.264 176.870 -0.098 0.000 1.076 126 L CA 1.902 56.624 54.840 -0.195 0.000 0.749 126 L CB -0.775 41.040 42.059 -0.407 0.000 0.893 126 L HN 0.264 nan 8.230 nan 0.000 0.432 127 E N -0.745 119.407 120.200 -0.079 0.000 2.038 127 E HA -0.268 4.056 4.350 -0.042 0.000 0.195 127 E C 1.763 178.358 176.600 -0.008 0.000 1.000 127 E CA 1.678 58.061 56.400 -0.029 0.000 0.803 127 E CB -0.045 29.642 29.700 -0.023 0.000 0.750 127 E HN 0.529 nan 8.360 nan 0.000 0.448 128 D N 0.563 120.951 120.400 -0.019 0.000 2.106 128 D HA -0.192 4.423 4.640 -0.042 0.000 0.191 128 D C 2.166 178.466 176.300 0.001 0.000 0.997 128 D CA 1.015 55.009 54.000 -0.009 0.000 0.834 128 D CB -0.394 40.393 40.800 -0.023 0.000 0.956 128 D HN 0.239 nan 8.370 nan 0.000 0.448 129 L N 0.133 121.347 121.223 -0.015 0.000 2.017 129 L HA -0.139 4.175 4.340 -0.042 0.000 0.208 129 L C 2.596 179.512 176.870 0.076 0.000 1.073 129 L CA 0.705 55.537 54.840 -0.013 0.000 0.745 129 L CB -0.334 41.693 42.059 -0.054 0.000 0.894 129 L HN 0.057 nan 8.230 nan 0.000 0.432 130 L N -1.041 120.247 121.223 0.108 0.000 2.093 130 L HA -0.215 4.099 4.340 -0.042 0.000 0.208 130 L C 2.452 179.428 176.870 0.176 0.000 1.085 130 L CA 0.675 55.635 54.840 0.200 0.000 0.755 130 L CB -0.364 41.773 42.059 0.130 0.000 0.904 130 L HN 0.245 nan 8.230 nan 0.000 0.435 131 L N 0.024 121.311 121.223 0.105 0.000 2.093 131 L HA -0.173 4.142 4.340 -0.042 0.000 0.208 131 L C 2.528 179.466 176.870 0.112 0.000 1.085 131 L CA 1.572 56.466 54.840 0.089 0.000 0.755 131 L CB -0.862 41.229 42.059 0.053 0.000 0.904 131 L HN 0.193 nan 8.230 nan 0.000 0.435 132 K N -1.506 118.956 120.400 0.103 0.000 2.063 132 K HA -0.259 4.036 4.320 -0.042 0.000 0.208 132 K C 2.235 178.953 176.600 0.196 0.000 1.048 132 K CA 1.452 57.797 56.287 0.097 0.000 0.928 132 K CB -0.309 32.206 32.500 0.025 0.000 0.713 132 K HN 0.289 nan 8.250 nan 0.000 0.442 133 W N 2.183 123.498 121.300 0.024 0.000 2.381 133 W HA -0.087 4.553 4.660 -0.033 0.000 0.301 133 W C 1.655 178.223 176.519 0.081 0.000 1.205 133 W CA 1.163 58.540 57.345 0.053 0.000 1.285 133 W CB -0.274 29.206 29.460 0.033 0.000 1.133 133 W HN 0.062 nan 8.180 nan 0.000 0.521 134 K N 0.048 120.593 120.400 0.243 0.000 2.009 134 K HA -0.196 4.098 4.320 -0.042 0.000 0.210 134 K C 2.085 178.753 176.600 0.115 0.000 1.049 134 K CA 1.818 58.167 56.287 0.104 0.000 0.929 134 K CB -0.411 32.125 32.500 0.061 0.000 0.714 134 K HN -0.041 nan 8.250 nan 0.000 0.440 135 K N 0.016 120.493 120.400 0.129 0.000 2.113 135 K HA -0.247 4.047 4.320 -0.042 0.000 0.208 135 K C 2.176 178.859 176.600 0.139 0.000 1.047 135 K CA 1.742 58.095 56.287 0.109 0.000 0.928 135 K CB -0.351 32.207 32.500 0.097 0.000 0.716 135 K HN 0.307 nan 8.250 nan 0.000 0.446 136 H N 0.985 120.117 119.070 0.104 0.000 2.326 136 H HA 0.010 4.543 4.556 -0.038 0.000 0.301 136 H C 1.901 177.286 175.328 0.094 0.000 1.081 136 H CA 1.397 57.510 56.048 0.108 0.000 1.334 136 H CB -0.114 29.746 29.762 0.162 0.000 1.385 136 H HN 0.029 nan 8.280 nan 0.000 0.504 137 L N 0.437 121.702 121.223 0.069 0.000 2.240 137 L HA -0.036 4.278 4.340 -0.042 0.000 0.211 137 L C 0.683 177.514 176.870 -0.065 0.000 1.106 137 L CA 0.458 55.273 54.840 -0.041 0.000 0.793 137 L CB -0.428 41.614 42.059 -0.028 0.000 0.927 137 L HN 0.406 nan 8.230 nan 0.000 0.446 138 N N 0.000 118.681 118.700 -0.032 0.000 1.763 138 N HA 0.000 4.715 4.740 -0.042 0.000 0.220 138 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 138 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 138 N HN 0.000 nan 8.380 nan 0.000 0.667