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 3f7n_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDESTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWMMP NMDGLELLKT IRADGAMSAL PVLMVTALAK KENIIAAAQA DATA SEQUENCE GASGYVVKPF TAATLEEKLN KIFEKLGM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.540 177.584 -0.073 0.000 1.274 2 A CA 0.000 51.834 52.037 -0.339 0.000 0.836 2 A CB 0.000 18.321 19.000 -1.131 0.000 0.831 3 D N 0.858 121.233 120.400 -0.041 0.000 2.487 3 D HA 0.125 4.770 4.640 0.008 0.000 0.243 3 D C 0.822 177.229 176.300 0.178 0.000 1.154 3 D CA 0.247 54.267 54.000 0.034 0.000 0.876 3 D CB 0.825 41.633 40.800 0.013 0.000 1.161 3 D HN 0.354 nan 8.370 nan 0.000 0.478 4 K N 2.979 123.428 120.400 0.082 0.000 2.486 4 K HA -0.034 4.290 4.320 0.008 0.000 0.194 4 K C 0.788 177.512 176.600 0.207 0.000 1.033 4 K CA 0.433 56.761 56.287 0.070 0.000 1.004 4 K CB 0.349 32.761 32.500 -0.146 0.000 0.798 4 K HN 0.515 nan 8.250 nan 0.000 0.495 5 E N 0.591 120.881 120.200 0.151 0.000 2.479 5 E HA 0.005 4.359 4.350 0.008 0.000 0.193 5 E C 0.216 176.900 176.600 0.139 0.000 1.049 5 E CA -0.309 56.167 56.400 0.127 0.000 0.870 5 E CB -0.184 29.548 29.700 0.055 0.000 0.944 5 E HN 0.056 nan 8.360 nan 0.000 0.492 6 L N 2.261 123.592 121.223 0.181 0.000 2.706 6 L HA -0.120 4.225 4.340 0.008 0.000 0.282 6 L C 0.403 177.328 176.870 0.091 0.000 1.219 6 L CA 0.887 55.766 54.840 0.066 0.000 0.935 6 L CB 0.136 42.178 42.059 -0.028 0.000 1.204 6 L HN -0.191 nan 8.230 nan 0.000 0.491 7 K N 5.028 125.415 120.400 -0.021 0.000 2.248 7 K HA 0.288 4.613 4.320 0.008 0.000 0.281 7 K C -1.107 175.535 176.600 0.070 0.000 1.054 7 K CA -0.464 55.836 56.287 0.023 0.000 0.903 7 K CB 0.372 32.761 32.500 -0.184 0.000 1.077 7 K HN 0.404 nan 8.250 nan 0.000 0.474 8 F N 3.945 123.993 119.950 0.164 0.000 2.421 8 F HA 0.332 4.862 4.527 0.006 0.000 0.337 8 F C -0.070 175.924 175.800 0.324 0.000 1.105 8 F CA -0.917 57.214 58.000 0.217 0.000 1.049 8 F CB 1.143 40.182 39.000 0.065 0.000 1.139 8 F HN 0.326 nan 8.300 nan 0.000 0.479 9 L N 4.387 125.843 121.223 0.389 0.000 2.305 9 L HA 0.651 4.996 4.340 0.008 0.000 0.284 9 L C -1.140 175.819 176.870 0.149 0.000 1.013 9 L CA -0.524 54.411 54.840 0.158 0.000 0.819 9 L CB 1.296 43.198 42.059 -0.262 0.000 1.227 9 L HN 0.331 nan 8.230 nan 0.000 0.417 10 V N 6.125 126.116 119.914 0.128 0.000 2.347 10 V HA 0.507 4.632 4.120 0.008 0.000 0.280 10 V C -0.430 175.695 176.094 0.051 0.000 1.021 10 V CA -0.609 61.750 62.300 0.099 0.000 0.847 10 V CB 1.544 33.425 31.823 0.097 0.000 0.990 10 V HN 0.510 nan 8.190 nan 0.000 0.444 11 V N 4.290 124.224 119.914 0.033 0.000 2.444 11 V HA 0.678 4.803 4.120 0.008 0.000 0.294 11 V C -0.582 175.526 176.094 0.023 0.000 1.022 11 V CA -0.343 61.963 62.300 0.011 0.000 0.850 11 V CB 1.669 33.481 31.823 -0.019 0.000 0.992 11 V HN 0.943 nan 8.190 nan 0.000 0.426 12 D N 2.655 123.072 120.400 0.028 0.000 2.745 12 D HA 0.104 4.749 4.640 0.008 0.000 0.221 12 D C -0.242 176.078 176.300 0.033 0.000 1.237 12 D CA -0.269 53.753 54.000 0.037 0.000 0.781 12 D CB 2.664 43.495 40.800 0.051 0.000 1.575 12 D HN 0.636 nan 8.370 nan 0.000 0.482 13 D N 1.097 121.518 120.400 0.035 0.000 2.363 13 D HA -0.065 4.580 4.640 0.008 0.000 0.220 13 D C -0.198 176.119 176.300 0.028 0.000 0.994 13 D CA 0.597 54.615 54.000 0.030 0.000 0.890 13 D CB 0.359 41.178 40.800 0.031 0.000 0.906 13 D HN 0.353 nan 8.370 nan 0.000 0.530 14 E N 0.529 120.748 120.200 0.032 0.000 2.133 14 E HA 0.199 4.554 4.350 0.008 0.000 0.274 14 E C 0.798 177.415 176.600 0.029 0.000 0.930 14 E CA -0.320 56.097 56.400 0.028 0.000 0.770 14 E CB 1.706 31.424 29.700 0.029 0.000 1.104 14 E HN 0.076 nan 8.360 nan 0.000 0.403 15 S N 1.808 117.522 115.700 0.023 0.000 2.399 15 S HA -0.195 4.280 4.470 0.008 0.000 0.231 15 S C 1.765 176.378 174.600 0.022 0.000 1.022 15 S CA 1.411 59.625 58.200 0.023 0.000 0.983 15 S CB -0.257 62.954 63.200 0.019 0.000 0.803 15 S HN 0.437 nan 8.310 nan 0.000 0.480 16 T N 2.116 116.680 114.554 0.017 0.000 2.746 16 T HA -0.023 4.331 4.350 0.008 0.000 0.267 16 T C 1.719 176.429 174.700 0.016 0.000 1.039 16 T CA 1.747 63.853 62.100 0.010 0.000 1.142 16 T CB -0.407 68.462 68.868 0.002 0.000 0.866 16 T HN 0.427 nan 8.240 nan 0.000 0.444 17 M N 1.181 120.800 119.600 0.031 0.000 2.254 17 M HA 0.116 4.600 4.480 0.008 0.000 0.265 17 M C 2.006 178.350 176.300 0.074 0.000 1.066 17 M CA 1.321 56.655 55.300 0.058 0.000 1.123 17 M CB -0.356 32.292 32.600 0.080 0.000 1.388 17 M HN -0.010 nan 8.290 nan 0.000 0.425 18 R N -0.828 119.707 120.500 0.058 0.000 2.092 18 R HA -0.102 4.243 4.340 0.008 0.000 0.231 18 R C 2.428 178.758 176.300 0.050 0.000 1.119 18 R CA 1.557 57.692 56.100 0.058 0.000 0.970 18 R CB -0.449 29.879 30.300 0.048 0.000 0.864 18 R HN 0.389 nan 8.270 nan 0.000 0.440 19 R N 0.967 121.489 120.500 0.036 0.000 2.075 19 R HA -0.053 4.291 4.340 0.008 0.000 0.232 19 R C 2.198 178.511 176.300 0.020 0.000 1.126 19 R CA 1.134 57.248 56.100 0.024 0.000 0.963 19 R CB -0.189 30.119 30.300 0.014 0.000 0.858 19 R HN 0.138 nan 8.270 nan 0.000 0.435 20 I N -0.210 120.371 120.570 0.019 0.000 2.118 20 I HA -0.327 3.847 4.170 0.008 0.000 0.241 20 I C 2.097 178.248 176.117 0.057 0.000 1.070 20 I CA 1.391 62.696 61.300 0.008 0.000 1.327 20 I CB -0.255 37.723 38.000 -0.038 0.000 1.034 20 I HN 0.048 nan 8.210 nan 0.000 0.405 21 V N 0.624 120.602 119.914 0.107 0.000 2.358 21 V HA -0.255 3.869 4.120 0.008 0.000 0.246 21 V C 2.592 178.704 176.094 0.031 0.000 1.047 21 V CA 1.867 64.236 62.300 0.114 0.000 1.035 21 V CB -0.819 31.074 31.823 0.117 0.000 0.658 21 V HN 0.417 nan 8.190 nan 0.000 0.452 22 R N 0.455 120.970 120.500 0.025 0.000 2.081 22 R HA -0.202 4.143 4.340 0.008 0.000 0.235 22 R C 2.094 178.394 176.300 -0.001 0.000 1.131 22 R CA 2.303 58.406 56.100 0.005 0.000 0.960 22 R CB -0.316 29.999 30.300 0.025 0.000 0.856 22 R HN 0.593 nan 8.270 nan 0.000 0.436 23 N N 0.150 118.855 118.700 0.008 0.000 2.142 23 N HA -0.108 4.636 4.740 0.008 0.000 0.186 23 N C 1.780 177.292 175.510 0.003 0.000 1.023 23 N CA 1.284 54.336 53.050 0.003 0.000 0.852 23 N CB -0.050 38.437 38.487 0.000 0.000 0.998 23 N HN 0.156 nan 8.380 nan 0.000 0.424 24 L N 0.385 121.616 121.223 0.014 0.000 2.046 24 L HA -0.171 4.173 4.340 0.008 0.000 0.208 24 L C 2.028 178.903 176.870 0.008 0.000 1.077 24 L CA 0.953 55.807 54.840 0.024 0.000 0.747 24 L CB -0.511 41.591 42.059 0.071 0.000 0.896 24 L HN 0.242 nan 8.230 nan 0.000 0.432 25 L N -0.090 121.113 121.223 -0.034 0.000 2.042 25 L HA -0.268 4.077 4.340 0.008 0.000 0.210 25 L C 2.762 179.646 176.870 0.024 0.000 1.076 25 L CA 1.486 56.292 54.840 -0.056 0.000 0.749 25 L CB -0.541 41.361 42.059 -0.262 0.000 0.893 25 L HN 0.297 nan 8.230 nan 0.000 0.432 26 K N 0.401 120.801 120.400 -0.001 0.000 2.032 26 K HA -0.282 4.042 4.320 0.008 0.000 0.209 26 K C 2.064 178.648 176.600 -0.026 0.000 1.048 26 K CA 1.917 58.200 56.287 -0.006 0.000 0.927 26 K CB -0.025 32.473 32.500 -0.003 0.000 0.712 26 K HN 0.064 nan 8.250 nan 0.000 0.441 27 E N 0.983 121.173 120.200 -0.016 0.000 2.118 27 E HA -0.156 4.199 4.350 0.008 0.000 0.195 27 E C 1.749 178.326 176.600 -0.039 0.000 0.992 27 E CA 1.333 57.720 56.400 -0.021 0.000 0.804 27 E CB -0.174 29.523 29.700 -0.005 0.000 0.741 27 E HN 0.427 nan 8.360 nan 0.000 0.458 28 L N -1.468 119.739 121.223 -0.027 0.000 2.552 28 L HA 0.168 4.513 4.340 0.008 0.000 0.227 28 L C 1.463 178.141 176.870 -0.321 0.000 1.146 28 L CA 0.518 55.319 54.840 -0.064 0.000 0.858 28 L CB -0.133 42.002 42.059 0.126 0.000 0.969 28 L HN 0.452 nan 8.230 nan 0.000 0.451 29 G N -0.580 108.047 108.800 -0.289 0.000 2.163 29 G HA2 -0.257 3.708 3.960 0.008 0.000 0.213 29 G HA3 -0.257 3.708 3.960 0.008 0.000 0.213 29 G C -0.073 174.568 174.900 -0.431 0.000 0.991 29 G CA -0.647 44.231 45.100 -0.369 0.000 0.653 29 G HN 0.150 nan 8.290 nan 0.000 0.518 30 F N 1.766 121.685 119.950 -0.051 0.000 2.334 30 F HA 0.487 5.019 4.527 0.009 0.000 0.367 30 F C 1.079 176.852 175.800 -0.044 0.000 1.115 30 F CA -1.140 56.834 58.000 -0.042 0.000 1.116 30 F CB 1.024 39.925 39.000 -0.164 0.000 1.230 30 F HN -0.059 nan 8.300 nan 0.000 0.484 31 N N 1.234 120.022 118.700 0.146 0.000 2.254 31 N HA -0.052 4.693 4.740 0.008 0.000 0.190 31 N C 0.127 175.706 175.510 0.115 0.000 1.107 31 N CA 0.157 53.264 53.050 0.094 0.000 0.869 31 N CB 0.192 38.708 38.487 0.048 0.000 0.983 31 N HN 0.330 nan 8.380 nan 0.000 0.487 32 N N 1.556 120.359 118.700 0.172 0.000 2.807 32 N HA 0.130 4.874 4.740 0.008 0.000 0.259 32 N C -1.442 174.199 175.510 0.217 0.000 1.149 32 N CA 0.083 53.225 53.050 0.154 0.000 1.042 32 N CB 0.056 38.626 38.487 0.137 0.000 1.367 32 N HN -0.223 nan 8.380 nan 0.000 0.516 33 V N 2.423 122.444 119.914 0.178 0.000 2.623 33 V HA 0.438 4.563 4.120 0.008 0.000 0.304 33 V C -0.315 175.892 176.094 0.188 0.000 1.054 33 V CA -0.856 61.571 62.300 0.212 0.000 0.882 33 V CB 1.982 33.882 31.823 0.128 0.000 1.002 33 V HN 0.332 nan 8.190 nan 0.000 0.424 34 E N 2.571 122.927 120.200 0.260 0.000 2.339 34 E HA 0.691 5.046 4.350 0.008 0.000 0.262 34 E C -0.924 175.776 176.600 0.166 0.000 0.934 34 E CA -0.779 55.752 56.400 0.218 0.000 0.802 34 E CB 2.705 32.591 29.700 0.309 0.000 1.275 34 E HN 0.706 nan 8.360 nan 0.000 0.427 35 E N -0.244 120.021 120.200 0.109 0.000 2.312 35 E HA 0.750 5.105 4.350 0.008 0.000 0.267 35 E C -1.275 175.348 176.600 0.038 0.000 0.894 35 E CA -1.012 55.429 56.400 0.068 0.000 0.773 35 E CB 2.370 32.105 29.700 0.059 0.000 1.241 35 E HN 0.466 nan 8.360 nan 0.000 0.432 36 A N 1.258 124.088 122.820 0.017 0.000 2.549 36 A HA 0.310 4.635 4.320 0.008 0.000 0.297 36 A C -0.019 177.568 177.584 0.005 0.000 1.061 36 A CA -0.657 51.379 52.037 -0.001 0.000 0.690 36 A CB 1.134 20.112 19.000 -0.038 0.000 1.287 36 A HN 0.839 nan 8.150 nan 0.000 0.402 37 E N 0.439 120.642 120.200 0.005 0.000 2.472 37 E HA 0.252 4.607 4.350 0.008 0.000 0.196 37 E C -0.177 176.428 176.600 0.009 0.000 1.033 37 E CA 0.719 57.126 56.400 0.011 0.000 0.886 37 E CB 0.058 29.766 29.700 0.014 0.000 0.944 37 E HN 0.699 nan 8.360 nan 0.000 0.492 38 D N -2.018 118.381 120.400 -0.002 0.000 2.713 38 D HA 0.178 4.823 4.640 0.008 0.000 0.306 38 D C 0.838 177.125 176.300 -0.022 0.000 1.299 38 D CA -0.323 53.674 54.000 -0.004 0.000 0.823 38 D CB 0.165 40.967 40.800 0.002 0.000 1.353 38 D HN -0.126 nan 8.370 nan 0.000 0.447 39 G N -0.637 108.147 108.800 -0.027 0.000 2.432 39 G HA2 -0.129 3.836 3.960 0.008 0.000 0.219 39 G HA3 -0.129 3.836 3.960 0.008 0.000 0.219 39 G C 1.255 176.128 174.900 -0.046 0.000 1.135 39 G CA 1.204 46.276 45.100 -0.047 0.000 0.767 39 G HN 0.293 nan 8.290 nan 0.000 0.550 40 V N 1.066 120.961 119.914 -0.031 0.000 2.270 40 V HA -0.145 3.979 4.120 0.008 0.000 0.245 40 V C 2.508 178.584 176.094 -0.030 0.000 1.043 40 V CA 2.104 64.388 62.300 -0.028 0.000 1.014 40 V CB -0.497 31.316 31.823 -0.017 0.000 0.645 40 V HN 0.320 nan 8.190 nan 0.000 0.447 41 D N 0.380 120.766 120.400 -0.024 0.000 2.133 41 D HA -0.230 4.414 4.640 0.008 0.000 0.192 41 D C 2.119 178.392 176.300 -0.047 0.000 1.001 41 D CA 1.958 55.944 54.000 -0.024 0.000 0.844 41 D CB -0.212 40.579 40.800 -0.014 0.000 0.944 41 D HN 0.389 nan 8.370 nan 0.000 0.447 42 A N -0.094 122.688 122.820 -0.064 0.000 1.877 42 A HA -0.122 4.202 4.320 0.008 0.000 0.216 42 A C 2.531 180.038 177.584 -0.128 0.000 1.186 42 A CA 1.375 53.346 52.037 -0.110 0.000 0.620 42 A CB -0.925 18.012 19.000 -0.104 0.000 0.822 42 A HN 0.357 nan 8.150 nan 0.000 0.443 43 L N -0.343 120.826 121.223 -0.090 0.000 2.131 43 L HA -0.229 4.116 4.340 0.008 0.000 0.210 43 L C 2.309 179.146 176.870 -0.056 0.000 1.092 43 L CA 1.599 56.393 54.840 -0.076 0.000 0.759 43 L CB -0.668 41.357 42.059 -0.057 0.000 0.903 43 L HN 0.504 nan 8.230 nan 0.000 0.435 44 N N -0.307 118.368 118.700 -0.043 0.000 2.120 44 N HA -0.192 4.553 4.740 0.008 0.000 0.188 44 N C 1.756 177.261 175.510 -0.009 0.000 1.024 44 N CA 1.048 54.087 53.050 -0.019 0.000 0.852 44 N CB 0.012 38.492 38.487 -0.010 0.000 1.003 44 N HN 0.318 nan 8.380 nan 0.000 0.424 45 K N 0.899 121.275 120.400 -0.039 0.000 2.057 45 K HA -0.055 4.270 4.320 0.008 0.000 0.206 45 K C 2.072 178.659 176.600 -0.023 0.000 1.050 45 K CA 0.772 57.048 56.287 -0.018 0.000 0.935 45 K CB -0.247 32.188 32.500 -0.108 0.000 0.715 45 K HN 0.196 nan 8.250 nan 0.000 0.439 46 L N 1.562 122.684 121.223 -0.167 0.000 2.042 46 L HA -0.225 4.120 4.340 0.008 0.000 0.210 46 L C 2.905 179.807 176.870 0.053 0.000 1.076 46 L CA 1.160 55.946 54.840 -0.091 0.000 0.749 46 L CB -0.562 41.418 42.059 -0.132 0.000 0.893 46 L HN 0.314 nan 8.230 nan 0.000 0.432 47 Q N 0.865 120.677 119.800 0.021 0.000 2.181 47 Q HA -0.245 4.100 4.340 0.008 0.000 0.205 47 Q C 2.068 178.103 176.000 0.059 0.000 0.980 47 Q CA 1.992 57.814 55.803 0.031 0.000 0.862 47 Q CB -0.083 28.662 28.738 0.012 0.000 0.905 47 Q HN 0.521 nan 8.270 nan 0.000 0.429 48 A N 0.211 123.087 122.820 0.094 0.000 2.121 48 A HA 0.259 4.584 4.320 0.008 0.000 0.218 48 A C 1.136 178.778 177.584 0.096 0.000 1.154 48 A CA 1.401 53.497 52.037 0.098 0.000 0.679 48 A CB -0.754 18.322 19.000 0.126 0.000 0.795 48 A HN 0.708 nan 8.150 nan 0.000 0.458 49 G N -3.464 105.422 108.800 0.144 0.000 2.756 49 G HA2 0.368 4.332 3.960 0.008 0.000 0.678 49 G HA3 0.368 4.332 3.960 0.008 0.000 0.678 49 G C 1.054 175.978 174.900 0.040 0.000 1.349 49 G CA 0.382 45.543 45.100 0.101 0.000 0.847 49 G HN 2.076 nan 8.290 nan 0.000 0.548 50 G N -1.936 106.854 108.800 -0.016 0.000 2.253 50 G HA2 -0.166 3.798 3.960 0.008 0.000 0.251 50 G HA3 -0.166 3.798 3.960 0.008 0.000 0.251 50 G C 0.633 175.420 174.900 -0.189 0.000 0.998 50 G CA 1.124 46.146 45.100 -0.131 0.000 0.621 50 G HN 1.736 nan 8.290 nan 0.000 0.524 51 Y N 0.632 120.922 120.300 -0.015 0.000 2.411 51 Y HA 0.438 4.994 4.550 0.011 0.000 0.333 51 Y C 1.667 177.533 175.900 -0.058 0.000 1.186 51 Y CA 1.076 59.159 58.100 -0.028 0.000 1.381 51 Y CB 1.558 40.005 38.460 -0.022 0.000 1.273 51 Y HN 0.136 nan 8.280 nan 0.000 0.546 52 G N 1.878 110.709 108.800 0.052 0.000 3.104 52 G HA2 0.167 4.132 3.960 0.008 0.000 0.237 52 G HA3 0.167 4.132 3.960 0.008 0.000 0.237 52 G C -0.950 173.919 174.900 -0.052 0.000 1.035 52 G CA 0.183 45.266 45.100 -0.029 0.000 0.844 52 G HN 0.417 nan 8.290 nan 0.000 0.531 53 F N 0.382 120.172 119.950 -0.267 0.000 2.654 53 F HA 0.546 5.076 4.527 0.005 0.000 0.314 53 F C -1.483 174.217 175.800 -0.167 0.000 1.116 53 F CA -0.988 56.812 58.000 -0.332 0.000 1.017 53 F CB 1.968 40.477 39.000 -0.818 0.000 1.285 53 F HN -0.128 nan 8.300 nan 0.000 0.448 54 V N 6.380 126.294 119.914 0.000 0.000 2.540 54 V HA 0.546 4.671 4.120 0.008 0.000 0.302 54 V C -0.398 175.807 176.094 0.185 0.000 1.035 54 V CA -0.649 61.695 62.300 0.073 0.000 0.873 54 V CB 1.899 33.668 31.823 -0.091 0.000 0.992 54 V HN 0.552 nan 8.190 nan 0.000 0.428 55 I N 3.554 124.259 120.570 0.224 0.000 2.382 55 I HA 0.533 4.708 4.170 0.008 0.000 0.286 55 I C -0.132 176.016 176.117 0.051 0.000 1.002 55 I CA -0.033 61.363 61.300 0.160 0.000 1.135 55 I CB 1.884 39.993 38.000 0.182 0.000 1.288 55 I HN 0.595 nan 8.210 nan 0.000 0.448 56 S N 4.296 119.991 115.700 -0.009 0.000 2.557 56 S HA 0.309 4.784 4.470 0.008 0.000 0.291 56 S C -0.762 173.816 174.600 -0.036 0.000 1.116 56 S CA -0.671 57.511 58.200 -0.031 0.000 0.992 56 S CB 1.505 64.665 63.200 -0.067 0.000 1.028 56 S HN 0.649 nan 8.310 nan 0.000 0.484 57 D N 2.287 122.688 120.400 0.003 0.000 2.362 57 D HA 0.083 4.727 4.640 0.008 0.000 0.238 57 D C 0.555 176.913 176.300 0.097 0.000 1.212 57 D CA -0.041 53.988 54.000 0.047 0.000 0.902 57 D CB 0.355 41.191 40.800 0.062 0.000 1.180 57 D HN 0.587 nan 8.370 nan 0.000 0.445 58 W N 1.962 123.225 121.300 -0.060 0.000 2.848 58 W HA 0.184 4.848 4.660 0.008 0.000 0.288 58 W C 0.255 176.764 176.519 -0.017 0.000 1.060 58 W CA 0.113 57.435 57.345 -0.039 0.000 1.712 58 W CB -0.352 29.089 29.460 -0.032 0.000 1.155 58 W HN 0.315 nan 8.180 nan 0.000 0.540 59 M N 2.526 122.335 119.600 0.348 0.000 2.266 59 M HA 0.179 4.663 4.480 0.008 0.000 0.340 59 M C -0.644 175.735 176.300 0.132 0.000 1.486 59 M CA 1.067 56.493 55.300 0.210 0.000 1.209 59 M CB 0.092 32.736 32.600 0.073 0.000 1.714 59 M HN -0.171 nan 8.290 nan 0.000 0.459 60 M N 4.627 124.299 119.600 0.119 0.000 2.470 60 M HA 0.516 5.000 4.480 0.008 0.000 0.285 60 M C -2.465 173.869 176.300 0.056 0.000 1.213 60 M CA -1.746 53.596 55.300 0.070 0.000 0.901 60 M CB 2.715 35.347 32.600 0.053 0.000 1.718 60 M HN 0.310 nan 8.290 nan 0.000 0.469 61 P HA 0.283 nan 4.420 nan 0.000 0.273 61 P C -0.385 176.929 177.300 0.022 0.000 1.250 61 P CA 0.165 63.283 63.100 0.030 0.000 0.793 61 P CB 0.637 32.350 31.700 0.023 0.000 1.011 62 N N -1.981 116.729 118.700 0.017 0.000 1.823 62 N HA -0.215 4.529 4.740 0.008 0.000 0.214 62 N C 0.252 175.764 175.510 0.004 0.000 0.706 62 N CA 1.967 55.023 53.050 0.009 0.000 4.239 62 N CB -1.148 37.342 38.487 0.005 0.000 0.705 62 N HN 0.631 nan 8.380 nan 0.000 0.239 63 M N 1.881 121.482 119.600 0.001 0.000 2.234 63 M HA 0.183 4.668 4.480 0.008 0.000 0.267 63 M C -1.533 174.762 176.300 -0.008 0.000 1.022 63 M CA -0.597 54.697 55.300 -0.010 0.000 0.993 63 M CB 1.443 34.026 32.600 -0.027 0.000 1.836 63 M HN 0.224 nan 8.290 nan 0.000 0.479 64 D N 3.125 123.527 120.400 0.004 0.000 2.363 64 D HA 0.226 4.871 4.640 0.008 0.000 0.240 64 D C 1.105 177.347 176.300 -0.097 0.000 1.236 64 D CA 0.282 54.291 54.000 0.016 0.000 0.927 64 D CB 0.673 41.545 40.800 0.121 0.000 1.150 64 D HN 0.673 nan 8.370 nan 0.000 0.458 65 G N -0.373 108.337 108.800 -0.149 0.000 2.448 65 G HA2 -0.143 3.822 3.960 0.008 0.000 0.218 65 G HA3 -0.143 3.822 3.960 0.008 0.000 0.218 65 G C 1.396 176.029 174.900 -0.445 0.000 1.135 65 G CA 0.123 45.077 45.100 -0.243 0.000 0.784 65 G HN 0.473 nan 8.290 nan 0.000 0.543 66 L N 0.079 120.840 121.223 -0.770 0.000 2.056 66 L HA -0.005 4.340 4.340 0.008 0.000 0.207 66 L C 2.768 179.421 176.870 -0.362 0.000 1.078 66 L CA 1.293 55.679 54.840 -0.756 0.000 0.749 66 L CB -0.211 41.240 42.059 -1.013 0.000 0.901 66 L HN 0.180 nan 8.230 nan 0.000 0.433 67 E N -0.034 120.017 120.200 -0.249 0.000 2.077 67 E HA -0.260 4.095 4.350 0.008 0.000 0.193 67 E C 2.049 178.566 176.600 -0.137 0.000 0.989 67 E CA 1.125 57.438 56.400 -0.144 0.000 0.800 67 E CB -0.353 29.294 29.700 -0.088 0.000 0.746 67 E HN 0.342 nan 8.360 nan 0.000 0.452 68 L N 1.109 122.241 121.223 -0.152 0.000 2.012 68 L HA -0.171 4.174 4.340 0.008 0.000 0.210 68 L C 2.372 179.157 176.870 -0.141 0.000 1.073 68 L CA 1.426 56.187 54.840 -0.131 0.000 0.748 68 L CB -0.866 41.117 42.059 -0.128 0.000 0.891 68 L HN 0.144 nan 8.230 nan 0.000 0.431 69 L N -0.210 120.905 121.223 -0.180 0.000 2.012 69 L HA -0.229 4.116 4.340 0.008 0.000 0.210 69 L C 2.446 179.232 176.870 -0.139 0.000 1.073 69 L CA 1.970 56.708 54.840 -0.170 0.000 0.748 69 L CB -0.829 41.105 42.059 -0.210 0.000 0.891 69 L HN 0.277 nan 8.230 nan 0.000 0.431 70 K N -1.157 119.159 120.400 -0.141 0.000 2.097 70 K HA -0.122 4.203 4.320 0.008 0.000 0.206 70 K C 1.886 178.435 176.600 -0.085 0.000 1.049 70 K CA 1.838 58.062 56.287 -0.105 0.000 0.933 70 K CB -0.409 32.031 32.500 -0.099 0.000 0.717 70 K HN 0.431 nan 8.250 nan 0.000 0.442 71 T N 1.740 116.242 114.554 -0.087 0.000 2.708 71 T HA -0.113 4.242 4.350 0.008 0.000 0.266 71 T C 1.914 176.572 174.700 -0.070 0.000 1.037 71 T CA 1.175 63.232 62.100 -0.071 0.000 1.146 71 T CB -0.212 68.614 68.868 -0.069 0.000 0.865 71 T HN 0.125 nan 8.240 nan 0.000 0.435 72 I N 0.576 121.096 120.570 -0.084 0.000 2.163 72 I HA -0.196 3.978 4.170 0.008 0.000 0.243 72 I C 2.846 178.918 176.117 -0.075 0.000 1.085 72 I CA 1.233 62.483 61.300 -0.083 0.000 1.347 72 I CB -0.263 37.675 38.000 -0.104 0.000 1.044 72 I HN 0.065 nan 8.210 nan 0.000 0.408 73 R N 0.612 121.065 120.500 -0.079 0.000 2.148 73 R HA -0.033 4.311 4.340 0.008 0.000 0.227 73 R C 2.107 178.374 176.300 -0.054 0.000 1.103 73 R CA 1.370 57.428 56.100 -0.069 0.000 0.983 73 R CB -0.493 29.764 30.300 -0.072 0.000 0.874 73 R HN 0.380 nan 8.270 nan 0.000 0.451 74 A N 0.545 123.334 122.820 -0.052 0.000 2.132 74 A HA -0.032 4.292 4.320 0.008 0.000 0.213 74 A C 0.653 178.215 177.584 -0.037 0.000 1.154 74 A CA -0.004 52.008 52.037 -0.041 0.000 0.753 74 A CB 0.079 19.055 19.000 -0.040 0.000 0.826 74 A HN 0.064 nan 8.150 nan 0.000 0.469 75 D N -0.028 120.348 120.400 -0.040 0.000 2.295 75 D HA 0.320 4.965 4.640 0.008 0.000 0.248 75 D C 1.340 177.621 176.300 -0.031 0.000 1.154 75 D CA 0.460 54.440 54.000 -0.034 0.000 0.857 75 D CB 1.461 42.238 40.800 -0.037 0.000 1.117 75 D HN 0.080 nan 8.370 nan 0.000 0.468 76 G N 3.159 111.944 108.800 -0.025 0.000 2.462 76 G HA2 -0.256 3.709 3.960 0.008 0.000 0.220 76 G HA3 -0.256 3.709 3.960 0.008 0.000 0.220 76 G C 1.305 176.193 174.900 -0.021 0.000 1.121 76 G CA 0.969 46.056 45.100 -0.022 0.000 0.758 76 G HN 0.589 nan 8.290 nan 0.000 0.559 77 A N -0.177 122.631 122.820 -0.020 0.000 2.067 77 A HA 0.358 4.682 4.320 0.008 0.000 0.217 77 A C 2.191 179.763 177.584 -0.019 0.000 1.156 77 A CA 1.173 53.201 52.037 -0.016 0.000 0.683 77 A CB -0.069 18.924 19.000 -0.010 0.000 0.808 77 A HN 0.402 nan 8.150 nan 0.000 0.455 78 M N -0.737 118.845 119.600 -0.029 0.000 2.306 78 M HA 0.028 4.512 4.480 0.008 0.000 0.292 78 M C 1.753 178.021 176.300 -0.054 0.000 1.018 78 M CA 0.687 55.963 55.300 -0.040 0.000 1.007 78 M CB 0.486 33.057 32.600 -0.048 0.000 1.510 78 M HN 0.450 nan 8.290 nan 0.000 0.537 79 S N 0.805 116.477 115.700 -0.048 0.000 2.442 79 S HA -0.030 4.444 4.470 0.008 0.000 0.236 79 S C 1.713 176.276 174.600 -0.063 0.000 1.007 79 S CA 1.066 59.233 58.200 -0.054 0.000 0.965 79 S CB -0.287 62.887 63.200 -0.043 0.000 0.773 79 S HN 0.453 nan 8.310 nan 0.000 0.504 80 A N 0.333 123.116 122.820 -0.061 0.000 2.267 80 A HA 0.498 4.823 4.320 0.008 0.000 0.213 80 A C 0.596 178.122 177.584 -0.097 0.000 1.192 80 A CA -0.419 51.578 52.037 -0.067 0.000 0.851 80 A CB -0.265 18.706 19.000 -0.048 0.000 0.881 80 A HN 0.429 nan 8.150 nan 0.000 0.494 81 L N 1.691 122.849 121.223 -0.109 0.000 2.601 81 L HA 0.176 4.520 4.340 0.008 0.000 0.277 81 L C -2.353 174.365 176.870 -0.252 0.000 1.219 81 L CA -1.607 53.140 54.840 -0.155 0.000 0.915 81 L CB 0.021 42.000 42.059 -0.133 0.000 1.160 81 L HN 0.033 nan 8.230 nan 0.000 0.494 82 P HA 0.086 nan 4.420 nan 0.000 0.267 82 P C -1.159 175.723 177.300 -0.697 0.000 1.205 82 P CA 0.027 62.747 63.100 -0.634 0.000 0.765 82 P CB 0.578 31.606 31.700 -1.120 0.000 0.828 83 V N 5.079 124.717 119.914 -0.460 0.000 2.409 83 V HA 0.241 4.366 4.120 0.008 0.000 0.290 83 V C -0.254 175.724 176.094 -0.193 0.000 1.017 83 V CA -0.651 61.470 62.300 -0.298 0.000 0.841 83 V CB 1.493 33.197 31.823 -0.198 0.000 1.003 83 V HN 0.345 nan 8.190 nan 0.000 0.426 84 L N 6.594 127.764 121.223 -0.088 0.000 2.264 84 L HA 0.605 4.950 4.340 0.008 0.000 0.289 84 L C -0.039 176.791 176.870 -0.067 0.000 1.044 84 L CA 0.001 54.838 54.840 -0.005 0.000 0.807 84 L CB 1.195 43.344 42.059 0.149 0.000 1.192 84 L HN 0.490 nan 8.230 nan 0.000 0.425 85 M N 5.742 125.266 119.600 -0.127 0.000 2.185 85 M HA 0.338 4.822 4.480 0.008 0.000 0.357 85 M C -0.696 175.407 176.300 -0.328 0.000 1.260 85 M CA -0.210 54.950 55.300 -0.235 0.000 1.124 85 M CB 1.094 33.494 32.600 -0.332 0.000 1.600 85 M HN 0.308 nan 8.290 nan 0.000 0.467 86 V N 2.660 122.421 119.914 -0.255 0.000 2.398 86 V HA 0.542 4.667 4.120 0.008 0.000 0.282 86 V C -0.141 175.879 176.094 -0.124 0.000 1.014 86 V CA -0.444 61.708 62.300 -0.247 0.000 0.838 86 V CB 1.601 33.271 31.823 -0.256 0.000 1.018 86 V HN 0.984 nan 8.190 nan 0.000 0.432 87 T N 2.652 117.128 114.554 -0.131 0.000 2.894 87 T HA 0.630 4.984 4.350 0.008 0.000 0.309 87 T C 0.867 175.580 174.700 0.021 0.000 1.208 87 T CA 0.482 62.566 62.100 -0.027 0.000 1.016 87 T CB 2.112 70.978 68.868 -0.004 0.000 1.192 87 T HN 0.640 nan 8.240 nan 0.000 0.491 88 A N 3.229 126.069 122.820 0.034 0.000 2.066 88 A HA 0.331 4.655 4.320 0.008 0.000 0.218 88 A C 1.044 178.635 177.584 0.011 0.000 1.157 88 A CA 0.481 52.538 52.037 0.033 0.000 0.670 88 A CB -0.700 18.311 19.000 0.017 0.000 0.804 88 A HN 0.743 nan 8.150 nan 0.000 0.453 89 L N -0.192 121.010 121.223 -0.035 0.000 2.513 89 L HA 0.201 4.546 4.340 0.008 0.000 0.272 89 L C 1.026 177.936 176.870 0.067 0.000 1.187 89 L CA 0.204 54.989 54.840 -0.093 0.000 0.895 89 L CB 0.861 42.697 42.059 -0.370 0.000 1.147 89 L HN 0.292 nan 8.230 nan 0.000 0.483 90 A N 3.448 126.275 122.820 0.011 0.000 2.671 90 A HA 0.211 4.536 4.320 0.008 0.000 0.265 90 A C 0.435 178.002 177.584 -0.028 0.000 1.148 90 A CA -0.420 51.639 52.037 0.038 0.000 0.977 90 A CB 0.215 19.242 19.000 0.046 0.000 1.242 90 A HN 0.643 nan 8.150 nan 0.000 0.591 91 K N 0.926 121.290 120.400 -0.060 0.000 2.295 91 K HA 0.191 4.516 4.320 0.008 0.000 0.270 91 K C 0.744 177.298 176.600 -0.076 0.000 1.011 91 K CA -0.262 55.986 56.287 -0.066 0.000 0.953 91 K CB 0.983 33.439 32.500 -0.075 0.000 0.956 91 K HN 0.177 nan 8.250 nan 0.000 0.477 92 K N 2.251 122.612 120.400 -0.064 0.000 2.052 92 K HA -0.298 4.026 4.320 0.008 0.000 0.215 92 K C 1.860 178.427 176.600 -0.056 0.000 1.053 92 K CA 2.378 58.625 56.287 -0.066 0.000 0.934 92 K CB -0.008 32.466 32.500 -0.044 0.000 0.717 92 K HN 0.749 nan 8.250 nan 0.000 0.450 93 E N 0.368 120.548 120.200 -0.034 0.000 2.153 93 E HA -0.205 4.149 4.350 0.008 0.000 0.194 93 E C 1.460 178.082 176.600 0.035 0.000 0.988 93 E CA 1.169 57.568 56.400 -0.003 0.000 0.811 93 E CB -0.245 29.456 29.700 0.001 0.000 0.746 93 E HN 0.286 nan 8.360 nan 0.000 0.466 94 N N 1.152 119.853 118.700 0.001 0.000 2.171 94 N HA -0.062 4.683 4.740 0.008 0.000 0.184 94 N C 2.115 177.742 175.510 0.194 0.000 1.021 94 N CA 1.140 54.241 53.050 0.084 0.000 0.854 94 N CB -0.213 38.154 38.487 -0.200 0.000 0.994 94 N HN 0.287 nan 8.380 nan 0.000 0.426 95 I N 1.174 121.678 120.570 -0.111 0.000 2.202 95 I HA -0.191 3.983 4.170 0.008 0.000 0.242 95 I C 2.059 178.082 176.117 -0.157 0.000 1.091 95 I CA 0.887 61.925 61.300 -0.437 0.000 1.368 95 I CB -0.151 37.531 38.000 -0.530 0.000 1.058 95 I HN -0.004 nan 8.210 nan 0.000 0.410 96 I N 0.623 121.154 120.570 -0.065 0.000 2.226 96 I HA -0.276 3.899 4.170 0.008 0.000 0.245 96 I C 2.774 178.914 176.117 0.039 0.000 1.100 96 I CA 1.301 62.591 61.300 -0.017 0.000 1.374 96 I CB -0.486 37.506 38.000 -0.013 0.000 1.057 96 I HN 0.170 nan 8.210 nan 0.000 0.413 97 A N 0.777 123.659 122.820 0.103 0.000 1.908 97 A HA -0.216 4.108 4.320 0.008 0.000 0.218 97 A C 2.540 180.179 177.584 0.092 0.000 1.181 97 A CA 2.070 54.186 52.037 0.131 0.000 0.627 97 A CB -0.918 18.232 19.000 0.250 0.000 0.818 97 A HN 0.438 nan 8.150 nan 0.000 0.445 98 A N -0.236 122.682 122.820 0.164 0.000 1.877 98 A HA 0.175 4.500 4.320 0.008 0.000 0.216 98 A C 2.541 180.163 177.584 0.063 0.000 1.186 98 A CA 2.159 54.260 52.037 0.106 0.000 0.620 98 A CB -1.108 18.139 19.000 0.411 0.000 0.822 98 A HN 1.088 nan 8.150 nan 0.000 0.443 99 A N -0.748 122.111 122.820 0.065 0.000 1.883 99 A HA -0.243 4.082 4.320 0.008 0.000 0.217 99 A C 2.124 179.710 177.584 0.003 0.000 1.186 99 A CA 1.748 53.800 52.037 0.026 0.000 0.624 99 A CB -0.646 18.357 19.000 0.005 0.000 0.822 99 A HN 0.642 nan 8.150 nan 0.000 0.444 100 Q N -1.049 118.753 119.800 0.003 0.000 2.224 100 Q HA -0.001 4.343 4.340 0.008 0.000 0.203 100 Q C 2.090 178.079 176.000 -0.019 0.000 0.970 100 Q CA 0.954 56.754 55.803 -0.006 0.000 0.865 100 Q CB -0.261 28.478 28.738 0.002 0.000 0.922 100 Q HN 0.690 nan 8.270 nan 0.000 0.445 101 A N -0.251 122.551 122.820 -0.029 0.000 2.208 101 A HA 0.247 4.571 4.320 0.008 0.000 0.209 101 A C 1.390 178.936 177.584 -0.064 0.000 1.161 101 A CA 0.935 52.938 52.037 -0.057 0.000 0.782 101 A CB -0.005 18.937 19.000 -0.097 0.000 0.816 101 A HN 0.437 nan 8.150 nan 0.000 0.477 102 G N -2.203 106.568 108.800 -0.049 0.000 2.143 102 G HA2 0.203 4.168 3.960 0.008 0.000 0.175 102 G HA3 0.203 4.168 3.960 0.008 0.000 0.175 102 G C 0.336 175.200 174.900 -0.060 0.000 1.004 102 G CA 0.014 45.082 45.100 -0.053 0.000 0.671 102 G HN 1.468 nan 8.290 nan 0.000 0.512 103 A N 0.388 123.183 122.820 -0.043 0.000 2.531 103 A HA 0.611 4.935 4.320 0.008 0.000 0.236 103 A C 1.582 179.147 177.584 -0.033 0.000 1.062 103 A CA 1.291 53.306 52.037 -0.036 0.000 0.760 103 A CB 0.342 19.364 19.000 0.037 0.000 0.995 103 A HN 1.056 nan 8.150 nan 0.000 0.501 104 S N 0.911 116.571 115.700 -0.067 0.000 2.470 104 S HA 0.348 4.823 4.470 0.008 0.000 0.225 104 S C 0.910 175.503 174.600 -0.013 0.000 1.006 104 S CA 0.720 58.881 58.200 -0.065 0.000 0.934 104 S CB -0.025 63.088 63.200 -0.145 0.000 0.778 104 S HN 1.503 nan 8.310 nan 0.000 0.517 105 G N -0.542 108.268 108.800 0.016 0.000 2.523 105 G HA2 0.533 4.498 3.960 0.008 0.000 0.291 105 G HA3 0.533 4.498 3.960 0.008 0.000 0.291 105 G C -2.315 172.659 174.900 0.123 0.000 1.450 105 G CA -0.713 44.422 45.100 0.059 0.000 0.790 105 G HN 0.109 nan 8.290 nan 0.000 0.496 106 Y N 0.068 120.359 120.300 -0.016 0.000 2.396 106 Y HA 0.582 5.136 4.550 0.007 0.000 0.332 106 Y C -0.918 174.966 175.900 -0.028 0.000 1.034 106 Y CA -0.757 57.341 58.100 -0.004 0.000 1.057 106 Y CB 2.328 40.805 38.460 0.027 0.000 1.220 106 Y HN 0.482 nan 8.280 nan 0.000 0.440 107 V N 6.468 126.342 119.914 -0.066 0.000 2.487 107 V HA 0.406 4.531 4.120 0.008 0.000 0.298 107 V C -0.741 175.329 176.094 -0.040 0.000 1.028 107 V CA -0.986 61.268 62.300 -0.075 0.000 0.860 107 V CB 1.568 33.191 31.823 -0.332 0.000 0.991 107 V HN 0.557 nan 8.190 nan 0.000 0.427 108 V N 5.206 125.195 119.914 0.125 0.000 2.461 108 V HA 0.294 4.419 4.120 0.008 0.000 0.275 108 V C 0.454 176.659 176.094 0.185 0.000 1.047 108 V CA -0.695 61.701 62.300 0.159 0.000 0.955 108 V CB 1.076 33.009 31.823 0.183 0.000 0.988 108 V HN 0.807 nan 8.190 nan 0.000 0.471 109 K N 6.175 126.688 120.400 0.189 0.000 2.237 109 K HA 0.373 4.697 4.320 0.008 0.000 0.270 109 K C -2.202 174.479 176.600 0.135 0.000 1.015 109 K CA -1.247 55.192 56.287 0.252 0.000 0.949 109 K CB 0.521 33.138 32.500 0.195 0.000 0.976 109 K HN 0.506 nan 8.250 nan 0.000 0.472 110 P HA 0.117 nan 4.420 nan 0.000 0.275 110 P C -1.075 176.298 177.300 0.122 0.000 1.228 110 P CA -0.245 62.884 63.100 0.048 0.000 0.786 110 P CB 0.357 32.036 31.700 -0.035 0.000 0.927 111 F N -1.287 118.669 119.950 0.010 0.000 2.593 111 F HA 0.695 5.222 4.527 -0.000 0.000 0.320 111 F C 0.163 175.967 175.800 0.007 0.000 1.060 111 F CA -1.054 56.953 58.000 0.012 0.000 0.940 111 F CB 0.933 39.940 39.000 0.013 0.000 1.268 111 F HN 0.323 nan 8.300 nan 0.000 0.475 112 T N -0.977 113.659 114.554 0.136 0.000 2.902 112 T HA 0.565 4.920 4.350 0.008 0.000 0.280 112 T C 1.083 175.878 174.700 0.157 0.000 0.992 112 T CA -0.232 61.898 62.100 0.051 0.000 1.015 112 T CB 1.467 70.368 68.868 0.056 0.000 1.044 112 T HN 1.046 nan 8.240 nan 0.000 0.520 113 A N 1.312 124.173 122.820 0.069 0.000 1.917 113 A HA 0.066 4.391 4.320 0.008 0.000 0.219 113 A C 2.629 180.274 177.584 0.102 0.000 1.182 113 A CA 2.150 54.243 52.037 0.094 0.000 0.633 113 A CB -1.600 17.423 19.000 0.040 0.000 0.819 113 A HN 1.265 nan 8.150 nan 0.000 0.448 114 A N -1.206 121.661 122.820 0.078 0.000 1.877 114 A HA -0.098 4.226 4.320 0.008 0.000 0.216 114 A C 2.323 179.953 177.584 0.076 0.000 1.186 114 A CA 2.368 54.444 52.037 0.065 0.000 0.620 114 A CB -1.382 17.648 19.000 0.049 0.000 0.822 114 A HN 0.443 nan 8.150 nan 0.000 0.443 115 T N 0.104 114.722 114.554 0.105 0.000 2.684 115 T HA -0.179 4.176 4.350 0.008 0.000 0.267 115 T C 1.844 176.580 174.700 0.060 0.000 1.036 115 T CA 1.669 63.827 62.100 0.097 0.000 1.148 115 T CB -0.425 68.529 68.868 0.144 0.000 0.863 115 T HN 0.308 nan 8.240 nan 0.000 0.436 116 L N 1.178 122.462 121.223 0.103 0.000 2.046 116 L HA -0.054 4.291 4.340 0.008 0.000 0.208 116 L C 2.490 179.349 176.870 -0.019 0.000 1.077 116 L CA 1.943 56.783 54.840 0.001 0.000 0.747 116 L CB -0.583 41.531 42.059 0.092 0.000 0.896 116 L HN 0.301 nan 8.230 nan 0.000 0.432 117 E N -0.677 119.540 120.200 0.029 0.000 2.077 117 E HA -0.266 4.089 4.350 0.008 0.000 0.193 117 E C 1.977 178.581 176.600 0.007 0.000 0.989 117 E CA 1.541 57.959 56.400 0.030 0.000 0.800 117 E CB -0.059 29.676 29.700 0.058 0.000 0.746 117 E HN 0.650 nan 8.360 nan 0.000 0.452 118 E N 0.128 120.336 120.200 0.012 0.000 2.072 118 E HA -0.162 4.193 4.350 0.008 0.000 0.191 118 E C 2.171 178.754 176.600 -0.028 0.000 0.985 118 E CA 0.886 57.290 56.400 0.007 0.000 0.801 118 E CB 0.116 29.828 29.700 0.020 0.000 0.750 118 E HN 0.080 nan 8.360 nan 0.000 0.452 119 K N 0.652 121.024 120.400 -0.045 0.000 2.026 119 K HA -0.119 4.205 4.320 0.008 0.000 0.208 119 K C 2.276 178.792 176.600 -0.139 0.000 1.048 119 K CA 0.883 57.130 56.287 -0.067 0.000 0.929 119 K CB -0.409 32.049 32.500 -0.071 0.000 0.713 119 K HN 0.196 nan 8.250 nan 0.000 0.439 120 L N 1.421 122.504 121.223 -0.234 0.000 2.017 120 L HA -0.211 4.133 4.340 0.008 0.000 0.208 120 L C 2.102 178.499 176.870 -0.788 0.000 1.073 120 L CA 1.115 55.620 54.840 -0.559 0.000 0.745 120 L CB -0.539 41.175 42.059 -0.575 0.000 0.894 120 L HN 0.193 nan 8.230 nan 0.000 0.432 121 N N 0.179 118.681 118.700 -0.331 0.000 2.166 121 N HA -0.210 4.534 4.740 0.008 0.000 0.186 121 N C 1.759 177.259 175.510 -0.017 0.000 1.019 121 N CA 1.135 54.149 53.050 -0.061 0.000 0.856 121 N CB -0.177 38.363 38.487 0.089 0.000 0.993 121 N HN 0.315 nan 8.380 nan 0.000 0.426 122 K N 0.876 121.250 120.400 -0.044 0.000 2.103 122 K HA -0.037 4.288 4.320 0.008 0.000 0.207 122 K C 1.981 178.587 176.600 0.010 0.000 1.048 122 K CA 0.881 57.167 56.287 -0.001 0.000 0.930 122 K CB -0.030 32.468 32.500 -0.004 0.000 0.716 122 K HN 0.090 nan 8.250 nan 0.000 0.444 123 I N 0.213 120.757 120.570 -0.044 0.000 2.233 123 I HA -0.232 3.942 4.170 0.008 0.000 0.243 123 I C 1.835 178.036 176.117 0.141 0.000 1.093 123 I CA 0.767 62.078 61.300 0.018 0.000 1.380 123 I CB -0.304 37.718 38.000 0.038 0.000 1.067 123 I HN 0.050 nan 8.210 nan 0.000 0.413 124 F N 1.432 121.471 119.950 0.150 0.000 2.087 124 F HA -0.250 4.282 4.527 0.009 0.000 0.299 124 F C 2.664 178.515 175.800 0.085 0.000 1.100 124 F CA 1.255 59.329 58.000 0.124 0.000 1.226 124 F CB -1.204 37.869 39.000 0.122 0.000 0.983 124 F HN 0.101 nan 8.300 nan 0.000 0.479 125 E N 0.279 120.635 120.200 0.261 0.000 2.051 125 E HA -0.210 4.144 4.350 0.008 0.000 0.192 125 E C 2.187 178.855 176.600 0.113 0.000 0.991 125 E CA 1.206 57.701 56.400 0.158 0.000 0.799 125 E CB -0.503 29.267 29.700 0.117 0.000 0.748 125 E HN 0.204 nan 8.360 nan 0.000 0.449 126 K N 0.964 121.422 120.400 0.096 0.000 2.152 126 K HA -0.065 4.260 4.320 0.008 0.000 0.206 126 K C 1.794 178.434 176.600 0.067 0.000 1.048 126 K CA 0.927 57.253 56.287 0.066 0.000 0.933 126 K CB -0.192 32.336 32.500 0.047 0.000 0.721 126 K HN 0.086 nan 8.250 nan 0.000 0.447 127 L N -0.777 120.504 121.223 0.098 0.000 2.700 127 L HA 0.269 4.614 4.340 0.008 0.000 0.234 127 L C 0.750 177.672 176.870 0.085 0.000 1.156 127 L CA 0.154 55.044 54.840 0.084 0.000 0.946 127 L CB 0.020 42.136 42.059 0.094 0.000 1.216 127 L HN 0.467 nan 8.230 nan 0.000 0.493 128 G N 0.802 109.657 108.800 0.092 0.000 2.249 128 G HA2 -0.316 3.648 3.960 0.008 0.000 0.273 128 G HA3 -0.316 3.648 3.960 0.008 0.000 0.273 128 G C 0.233 175.175 174.900 0.069 0.000 1.036 128 G CA 0.426 45.570 45.100 0.072 0.000 0.824 128 G HN 0.295 nan 8.290 nan 0.000 0.504 129 M N 0.000 119.664 119.600 0.106 0.000 2.572 129 M HA 0.000 4.485 4.480 0.008 0.000 0.227 129 M CA 0.000 55.327 55.300 0.045 0.000 0.988 129 M CB 0.000 32.657 32.600 0.094 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411