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 1f4v_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWNMP NMDGLELLKT IRADGAMSAL PVLMVTAEAK 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 0.000 177.568 177.584 -0.027 0.000 1.274 2 A CA 0.000 51.928 52.037 -0.182 0.000 0.836 2 A CB 0.000 18.635 19.000 -0.608 0.000 0.831 3 D N 0.451 120.855 120.400 0.007 0.000 2.389 3 D HA 0.251 4.891 4.640 -0.000 0.000 0.247 3 D C 0.800 177.183 176.300 0.137 0.000 1.128 3 D CA -0.077 53.944 54.000 0.033 0.000 0.884 3 D CB 0.960 41.771 40.800 0.018 0.000 1.194 3 D HN 0.342 nan 8.370 nan 0.000 0.441 4 K N 2.542 122.949 120.400 0.012 0.000 2.442 4 K HA -0.064 4.256 4.320 -0.000 0.000 0.198 4 K C 0.795 177.487 176.600 0.153 0.000 1.042 4 K CA 0.591 56.848 56.287 -0.051 0.000 0.958 4 K CB 0.262 32.626 32.500 -0.227 0.000 0.766 4 K HN 0.493 nan 8.250 nan 0.000 0.474 5 E N 0.479 120.753 120.200 0.125 0.000 2.479 5 E HA 0.057 4.407 4.350 -0.000 0.000 0.193 5 E C 0.603 177.280 176.600 0.128 0.000 1.049 5 E CA -0.224 56.242 56.400 0.110 0.000 0.870 5 E CB 0.070 29.795 29.700 0.042 0.000 0.944 5 E HN 0.224 nan 8.360 nan 0.000 0.492 6 L N 2.058 123.382 121.223 0.168 0.000 2.615 6 L HA -0.067 4.273 4.340 -0.000 0.000 0.284 6 L C 0.445 177.337 176.870 0.037 0.000 1.237 6 L CA 0.704 55.556 54.840 0.020 0.000 0.905 6 L CB 0.406 42.400 42.059 -0.108 0.000 1.149 6 L HN -0.141 nan 8.230 nan 0.000 0.499 7 K N 4.973 125.331 120.400 -0.070 0.000 2.248 7 K HA 0.343 4.663 4.320 -0.000 0.000 0.281 7 K C -1.116 175.514 176.600 0.050 0.000 1.054 7 K CA -0.517 55.774 56.287 0.007 0.000 0.903 7 K CB 0.637 33.028 32.500 -0.182 0.000 1.077 7 K HN 0.281 nan 8.250 nan 0.000 0.474 8 F N 3.459 123.517 119.950 0.179 0.000 2.432 8 F HA 0.426 4.953 4.527 -0.000 0.000 0.329 8 F C -0.173 175.822 175.800 0.326 0.000 1.076 8 F CA -1.085 57.062 58.000 0.246 0.000 1.018 8 F CB 1.049 40.108 39.000 0.099 0.000 1.201 8 F HN 0.273 nan 8.300 nan 0.000 0.489 9 L N 2.810 124.275 121.223 0.404 0.000 2.372 9 L HA 0.658 4.998 4.340 -0.000 0.000 0.274 9 L C -1.324 175.626 176.870 0.134 0.000 0.988 9 L CA -0.592 54.339 54.840 0.151 0.000 0.833 9 L CB 1.432 43.351 42.059 -0.233 0.000 1.236 9 L HN 0.337 nan 8.230 nan 0.000 0.410 10 V N 5.961 125.941 119.914 0.111 0.000 2.370 10 V HA 0.538 4.658 4.120 -0.000 0.000 0.283 10 V C -0.372 175.742 176.094 0.035 0.000 1.023 10 V CA -0.632 61.716 62.300 0.080 0.000 0.857 10 V CB 1.648 33.518 31.823 0.078 0.000 0.985 10 V HN 0.496 nan 8.190 nan 0.000 0.443 11 V N 4.390 124.313 119.914 0.014 0.000 2.409 11 V HA 0.657 4.777 4.120 -0.000 0.000 0.291 11 V C -0.460 175.638 176.094 0.006 0.000 1.020 11 V CA -0.330 61.964 62.300 -0.009 0.000 0.848 11 V CB 1.590 33.388 31.823 -0.041 0.000 0.990 11 V HN 0.947 nan 8.190 nan 0.000 0.430 12 D N 2.578 122.982 120.400 0.008 0.000 2.706 12 D HA 0.138 4.778 4.640 -0.000 0.000 0.225 12 D C -0.578 175.705 176.300 -0.028 0.000 1.241 12 D CA -0.291 53.727 54.000 0.030 0.000 0.784 12 D CB 2.820 43.670 40.800 0.084 0.000 1.521 12 D HN 0.635 nan 8.370 nan 0.000 0.461 13 D N 0.917 121.270 120.400 -0.077 0.000 2.340 13 D HA 0.051 4.691 4.640 -0.000 0.000 0.220 13 D C 0.068 175.973 176.300 -0.660 0.000 1.039 13 D CA 0.217 54.027 54.000 -0.318 0.000 0.866 13 D CB -0.053 40.532 40.800 -0.359 0.000 0.913 13 D HN 0.066 nan 8.370 nan 0.000 0.523 14 F N 0.710 120.680 119.950 0.032 0.000 2.556 14 F HA 0.200 4.727 4.527 -0.000 0.000 0.314 14 F C 1.560 177.379 175.800 0.032 0.000 1.106 14 F CA -1.152 56.865 58.000 0.030 0.000 0.911 14 F CB 2.110 41.128 39.000 0.030 0.000 1.190 14 F HN -0.226 nan 8.300 nan 0.000 0.448 15 S N -0.289 115.527 115.700 0.193 0.000 2.419 15 S HA -0.162 4.308 4.470 -0.000 0.000 0.233 15 S C 1.699 176.372 174.600 0.121 0.000 1.016 15 S CA 1.762 60.035 58.200 0.122 0.000 0.974 15 S CB -0.680 62.575 63.200 0.092 0.000 0.786 15 S HN 0.724 nan 8.310 nan 0.000 0.492 16 T N 3.208 117.845 114.554 0.140 0.000 2.597 16 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 16 T C 1.818 176.576 174.700 0.096 0.000 1.053 16 T CA 1.877 64.031 62.100 0.089 0.000 1.165 16 T CB -0.529 68.373 68.868 0.057 0.000 0.863 16 T HN 0.371 nan 8.240 nan 0.000 0.427 17 M N 1.351 121.032 119.600 0.135 0.000 2.108 17 M HA -0.116 4.364 4.480 -0.000 0.000 0.261 17 M C 2.160 178.548 176.300 0.147 0.000 1.066 17 M CA 1.664 57.066 55.300 0.169 0.000 1.107 17 M CB -0.755 31.961 32.600 0.193 0.000 1.356 17 M HN 0.206 nan 8.290 nan 0.000 0.406 18 R N -0.431 120.138 120.500 0.114 0.000 2.081 18 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 18 R C 2.274 178.619 176.300 0.076 0.000 1.131 18 R CA 1.637 57.789 56.100 0.087 0.000 0.960 18 R CB -0.472 29.870 30.300 0.071 0.000 0.856 18 R HN 0.482 nan 8.270 nan 0.000 0.436 19 R N 0.600 121.143 120.500 0.071 0.000 2.073 19 R HA -0.044 4.296 4.340 -0.000 0.000 0.234 19 R C 2.400 178.732 176.300 0.054 0.000 1.134 19 R CA 1.311 57.443 56.100 0.053 0.000 0.952 19 R CB -0.426 29.899 30.300 0.043 0.000 0.850 19 R HN 0.174 nan 8.270 nan 0.000 0.433 20 I N 0.172 120.782 120.570 0.067 0.000 2.069 20 I HA -0.336 3.834 4.170 -0.000 0.000 0.237 20 I C 2.250 178.438 176.117 0.118 0.000 1.053 20 I CA 1.528 62.872 61.300 0.073 0.000 1.311 20 I CB -0.434 37.608 38.000 0.069 0.000 1.030 20 I HN 0.006 nan 8.210 nan 0.000 0.398 21 V N 0.815 120.827 119.914 0.164 0.000 2.332 21 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 21 V C 2.626 178.732 176.094 0.021 0.000 1.055 21 V CA 2.259 64.624 62.300 0.108 0.000 1.038 21 V CB -0.882 30.983 31.823 0.068 0.000 0.651 21 V HN 0.440 nan 8.190 nan 0.000 0.450 22 R N 0.303 120.817 120.500 0.023 0.000 2.081 22 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 22 R C 2.076 178.375 176.300 -0.002 0.000 1.131 22 R CA 2.335 58.433 56.100 -0.002 0.000 0.960 22 R CB -0.304 30.010 30.300 0.023 0.000 0.856 22 R HN 0.623 nan 8.270 nan 0.000 0.436 23 N N 0.018 118.728 118.700 0.018 0.000 2.142 23 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 23 N C 1.693 177.214 175.510 0.017 0.000 1.023 23 N CA 1.216 54.275 53.050 0.016 0.000 0.852 23 N CB -0.031 38.467 38.487 0.018 0.000 0.998 23 N HN 0.148 nan 8.380 nan 0.000 0.424 24 L N 0.411 121.653 121.223 0.030 0.000 2.046 24 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 24 L C 2.022 178.904 176.870 0.020 0.000 1.077 24 L CA 0.878 55.742 54.840 0.039 0.000 0.747 24 L CB -0.467 41.638 42.059 0.077 0.000 0.896 24 L HN 0.239 nan 8.230 nan 0.000 0.432 25 L N -0.043 121.160 121.223 -0.032 0.000 2.012 25 L HA -0.285 4.055 4.340 -0.000 0.000 0.210 25 L C 2.751 179.644 176.870 0.039 0.000 1.073 25 L CA 1.586 56.390 54.840 -0.059 0.000 0.748 25 L CB -0.542 41.343 42.059 -0.290 0.000 0.891 25 L HN 0.300 nan 8.230 nan 0.000 0.431 26 K N 0.416 120.819 120.400 0.006 0.000 2.063 26 K HA -0.285 4.035 4.320 -0.000 0.000 0.208 26 K C 2.035 178.631 176.600 -0.007 0.000 1.048 26 K CA 1.947 58.237 56.287 0.004 0.000 0.928 26 K CB -0.020 32.481 32.500 0.002 0.000 0.713 26 K HN 0.106 nan 8.250 nan 0.000 0.442 27 E N 0.923 121.127 120.200 0.006 0.000 2.118 27 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 27 E C 1.685 178.281 176.600 -0.006 0.000 0.992 27 E CA 1.385 57.787 56.400 0.002 0.000 0.804 27 E CB -0.171 29.539 29.700 0.016 0.000 0.741 27 E HN 0.441 nan 8.360 nan 0.000 0.458 28 L N -1.361 119.876 121.223 0.024 0.000 2.552 28 L HA 0.223 4.563 4.340 -0.000 0.000 0.227 28 L C 1.492 178.227 176.870 -0.225 0.000 1.146 28 L CA 0.464 55.311 54.840 0.013 0.000 0.858 28 L CB -0.090 42.109 42.059 0.233 0.000 0.969 28 L HN 0.452 nan 8.230 nan 0.000 0.451 29 G N -0.458 108.206 108.800 -0.226 0.000 2.163 29 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.213 29 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.213 29 G C -0.048 174.578 174.900 -0.456 0.000 0.991 29 G CA -0.666 44.217 45.100 -0.361 0.000 0.653 29 G HN 0.183 nan 8.290 nan 0.000 0.518 30 F N 1.560 121.475 119.950 -0.058 0.000 2.332 30 F HA 0.504 5.031 4.527 -0.000 0.000 0.368 30 F C 0.999 176.762 175.800 -0.061 0.000 1.110 30 F CA -1.005 56.966 58.000 -0.050 0.000 1.087 30 F CB 1.243 40.159 39.000 -0.140 0.000 1.235 30 F HN -0.094 nan 8.300 nan 0.000 0.470 31 N N 1.223 120.002 118.700 0.132 0.000 2.250 31 N HA -0.048 4.692 4.740 -0.000 0.000 0.190 31 N C 0.128 175.704 175.510 0.110 0.000 1.116 31 N CA 0.137 53.237 53.050 0.083 0.000 0.881 31 N CB 0.149 38.661 38.487 0.041 0.000 1.006 31 N HN 0.367 nan 8.380 nan 0.000 0.491 32 N N 1.596 120.399 118.700 0.172 0.000 2.807 32 N HA 0.119 4.859 4.740 -0.000 0.000 0.259 32 N C -1.462 174.188 175.510 0.234 0.000 1.149 32 N CA 0.053 53.201 53.050 0.162 0.000 1.042 32 N CB 0.032 38.603 38.487 0.140 0.000 1.367 32 N HN -0.239 nan 8.380 nan 0.000 0.516 33 V N 2.488 122.511 119.914 0.181 0.000 2.577 33 V HA 0.437 4.557 4.120 -0.000 0.000 0.303 33 V C -0.306 175.897 176.094 0.181 0.000 1.042 33 V CA -0.873 61.551 62.300 0.208 0.000 0.872 33 V CB 1.812 33.700 31.823 0.108 0.000 0.998 33 V HN 0.368 nan 8.190 nan 0.000 0.423 34 E N 2.781 123.130 120.200 0.247 0.000 2.281 34 E HA 0.713 5.063 4.350 -0.000 0.000 0.262 34 E C -0.862 175.832 176.600 0.157 0.000 0.933 34 E CA -0.745 55.781 56.400 0.210 0.000 0.809 34 E CB 2.674 32.564 29.700 0.316 0.000 1.242 34 E HN 0.736 nan 8.360 nan 0.000 0.418 35 E N -0.294 119.966 120.200 0.099 0.000 2.336 35 E HA 0.783 5.133 4.350 -0.000 0.000 0.267 35 E C -1.191 175.421 176.600 0.020 0.000 0.906 35 E CA -1.070 55.363 56.400 0.056 0.000 0.781 35 E CB 2.346 32.076 29.700 0.049 0.000 1.261 35 E HN 0.479 nan 8.360 nan 0.000 0.436 36 A N 0.816 123.632 122.820 -0.006 0.000 2.556 36 A HA 0.376 4.696 4.320 -0.000 0.000 0.294 36 A C -0.207 177.357 177.584 -0.034 0.000 1.091 36 A CA -0.670 51.349 52.037 -0.031 0.000 0.704 36 A CB 1.164 20.125 19.000 -0.065 0.000 1.300 36 A HN 0.824 nan 8.150 nan 0.000 0.406 37 E N -0.130 120.041 120.200 -0.047 0.000 2.489 37 E HA 0.287 4.636 4.350 -0.000 0.000 0.204 37 E C -0.375 176.179 176.600 -0.076 0.000 1.006 37 E CA 0.568 56.928 56.400 -0.068 0.000 0.936 37 E CB 0.148 29.800 29.700 -0.081 0.000 1.002 37 E HN 0.680 nan 8.360 nan 0.000 0.488 38 D N -1.730 118.633 120.400 -0.063 0.000 2.738 38 D HA 0.143 4.782 4.640 -0.000 0.000 0.308 38 D C 0.880 177.143 176.300 -0.061 0.000 1.311 38 D CA -0.272 53.694 54.000 -0.058 0.000 0.799 38 D CB 0.124 40.891 40.800 -0.055 0.000 1.332 38 D HN -0.126 nan 8.370 nan 0.000 0.441 39 G N -0.508 108.256 108.800 -0.061 0.000 2.440 39 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 39 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 39 G C 1.320 176.179 174.900 -0.069 0.000 1.154 39 G CA 1.505 46.561 45.100 -0.074 0.000 0.767 39 G HN 0.324 nan 8.290 nan 0.000 0.552 40 V N 1.237 121.119 119.914 -0.055 0.000 2.270 40 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 40 V C 2.511 178.575 176.094 -0.050 0.000 1.043 40 V CA 2.201 64.472 62.300 -0.048 0.000 1.014 40 V CB -0.514 31.287 31.823 -0.036 0.000 0.645 40 V HN 0.393 nan 8.190 nan 0.000 0.447 41 D N 0.431 120.802 120.400 -0.050 0.000 2.133 41 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 41 D C 2.101 178.362 176.300 -0.066 0.000 0.997 41 D CA 1.763 55.734 54.000 -0.048 0.000 0.840 41 D CB -0.166 40.607 40.800 -0.046 0.000 0.947 41 D HN 0.373 nan 8.370 nan 0.000 0.452 42 A N 0.051 122.821 122.820 -0.084 0.000 1.877 42 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 42 A C 2.522 180.025 177.584 -0.135 0.000 1.186 42 A CA 1.246 53.208 52.037 -0.124 0.000 0.620 42 A CB -0.886 18.040 19.000 -0.124 0.000 0.822 42 A HN 0.369 nan 8.150 nan 0.000 0.443 43 L N -0.100 121.064 121.223 -0.099 0.000 2.083 43 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 43 L C 2.258 179.090 176.870 -0.064 0.000 1.083 43 L CA 1.095 55.884 54.840 -0.084 0.000 0.752 43 L CB -0.641 41.379 42.059 -0.065 0.000 0.899 43 L HN 0.383 nan 8.230 nan 0.000 0.433 44 N N 0.332 119.001 118.700 -0.051 0.000 2.149 44 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 44 N C 1.746 177.247 175.510 -0.015 0.000 1.019 44 N CA 1.307 54.341 53.050 -0.027 0.000 0.857 44 N CB -0.115 38.361 38.487 -0.019 0.000 0.997 44 N HN 0.407 nan 8.380 nan 0.000 0.426 45 K N 0.555 120.928 120.400 -0.045 0.000 2.116 45 K HA 0.090 4.410 4.320 -0.000 0.000 0.203 45 K C 2.151 178.751 176.600 0.000 0.000 1.052 45 K CA 0.440 56.722 56.287 -0.010 0.000 0.952 45 K CB -0.096 32.359 32.500 -0.075 0.000 0.729 45 K HN 0.095 nan 8.250 nan 0.000 0.446 46 L N 1.332 122.459 121.223 -0.159 0.000 2.083 46 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 46 L C 2.388 179.291 176.870 0.055 0.000 1.083 46 L CA 1.300 56.086 54.840 -0.090 0.000 0.752 46 L CB -0.401 41.567 42.059 -0.152 0.000 0.899 46 L HN 0.231 nan 8.230 nan 0.000 0.433 47 Q N -0.252 119.560 119.800 0.019 0.000 2.226 47 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 47 Q C 2.352 178.386 176.000 0.055 0.000 0.975 47 Q CA 1.270 57.089 55.803 0.027 0.000 0.866 47 Q CB -0.231 28.511 28.738 0.007 0.000 0.915 47 Q HN 0.570 nan 8.270 nan 0.000 0.440 48 A N 0.836 123.710 122.820 0.090 0.000 2.121 48 A HA 0.192 4.512 4.320 -0.000 0.000 0.218 48 A C 1.119 178.757 177.584 0.091 0.000 1.154 48 A CA 1.031 53.123 52.037 0.092 0.000 0.679 48 A CB -0.650 18.423 19.000 0.120 0.000 0.795 48 A HN 0.436 nan 8.150 nan 0.000 0.458 49 G N -3.523 105.360 108.800 0.137 0.000 2.746 49 G HA2 0.370 4.330 3.960 -0.000 0.000 0.685 49 G HA3 0.370 4.330 3.960 -0.000 0.000 0.685 49 G C 1.049 175.964 174.900 0.025 0.000 1.350 49 G CA 0.360 45.516 45.100 0.093 0.000 0.837 49 G HN 2.085 nan 8.290 nan 0.000 0.564 50 G N -1.735 107.049 108.800 -0.028 0.000 2.217 50 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.246 50 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.246 50 G C 0.664 175.432 174.900 -0.219 0.000 0.990 50 G CA 1.079 46.093 45.100 -0.143 0.000 0.627 50 G HN 1.737 nan 8.290 nan 0.000 0.522 51 Y N 0.503 120.791 120.300 -0.020 0.000 2.397 51 Y HA 0.425 4.975 4.550 -0.000 0.000 0.335 51 Y C 1.693 177.555 175.900 -0.063 0.000 1.213 51 Y CA 1.262 59.343 58.100 -0.032 0.000 1.391 51 Y CB 1.446 39.892 38.460 -0.023 0.000 1.293 51 Y HN 0.152 nan 8.280 nan 0.000 0.557 52 G N 1.342 110.168 108.800 0.044 0.000 3.146 52 G HA2 0.177 4.137 3.960 -0.000 0.000 0.238 52 G HA3 0.177 4.137 3.960 -0.000 0.000 0.238 52 G C -1.022 173.848 174.900 -0.050 0.000 1.022 52 G CA 0.168 45.244 45.100 -0.040 0.000 0.880 52 G HN 0.400 nan 8.290 nan 0.000 0.533 53 F N 0.530 120.347 119.950 -0.222 0.000 2.654 53 F HA 0.552 5.079 4.527 -0.000 0.000 0.314 53 F C -1.491 174.262 175.800 -0.077 0.000 1.116 53 F CA -0.986 56.868 58.000 -0.243 0.000 1.017 53 F CB 1.933 40.540 39.000 -0.655 0.000 1.285 53 F HN -0.114 nan 8.300 nan 0.000 0.448 54 V N 6.449 126.363 119.914 0.001 0.000 2.540 54 V HA 0.592 4.712 4.120 -0.000 0.000 0.302 54 V C -0.463 175.724 176.094 0.154 0.000 1.035 54 V CA -0.660 61.682 62.300 0.069 0.000 0.873 54 V CB 1.978 33.747 31.823 -0.090 0.000 0.992 54 V HN 0.569 nan 8.190 nan 0.000 0.428 55 I N 4.348 125.029 120.570 0.186 0.000 2.447 55 I HA 0.670 4.840 4.170 -0.000 0.000 0.287 55 I C -0.304 175.831 176.117 0.030 0.000 1.023 55 I CA -0.109 61.270 61.300 0.132 0.000 1.083 55 I CB 2.154 40.250 38.000 0.160 0.000 1.245 55 I HN 0.765 nan 8.210 nan 0.000 0.434 56 S N 2.567 118.249 115.700 -0.030 0.000 2.550 56 S HA 0.475 4.945 4.470 -0.000 0.000 0.270 56 S C -1.069 173.503 174.600 -0.048 0.000 1.145 56 S CA -0.999 57.177 58.200 -0.040 0.000 0.852 56 S CB 2.287 65.449 63.200 -0.064 0.000 1.119 56 S HN 0.576 nan 8.310 nan 0.000 0.465 57 D N 0.194 120.594 120.400 -0.001 0.000 2.384 57 D HA 0.211 4.851 4.640 -0.000 0.000 0.244 57 D C 0.387 176.745 176.300 0.096 0.000 1.251 57 D CA -0.329 53.705 54.000 0.057 0.000 0.961 57 D CB 0.416 41.273 40.800 0.095 0.000 1.116 57 D HN 0.588 nan 8.370 nan 0.000 0.484 58 W N 0.649 121.936 121.300 -0.021 0.000 2.924 58 W HA 0.179 4.839 4.660 -0.000 0.000 0.273 58 W C -0.257 176.273 176.519 0.017 0.000 1.046 58 W CA 0.055 57.397 57.345 -0.004 0.000 1.788 58 W CB -0.626 28.844 29.460 0.018 0.000 1.127 58 W HN 0.259 nan 8.180 nan 0.000 0.571 59 N N 2.430 121.403 118.700 0.456 0.000 2.406 59 N HA 0.106 4.846 4.740 -0.000 0.000 0.274 59 N C -0.480 175.146 175.510 0.194 0.000 1.249 59 N CA 0.925 54.156 53.050 0.301 0.000 0.951 59 N CB 0.017 38.613 38.487 0.182 0.000 1.241 59 N HN 0.110 nan 8.380 nan 0.000 0.485 60 M N 2.248 121.934 119.600 0.144 0.000 2.421 60 M HA 0.374 4.854 4.480 -0.000 0.000 0.287 60 M C -2.482 173.840 176.300 0.038 0.000 1.183 60 M CA -1.619 53.715 55.300 0.056 0.000 0.916 60 M CB 3.242 35.853 32.600 0.018 0.000 1.701 60 M HN 0.150 nan 8.290 nan 0.000 0.470 61 P HA 0.271 nan 4.420 nan 0.000 0.275 61 P C -0.402 176.894 177.300 -0.008 0.000 1.266 61 P CA 0.103 63.206 63.100 0.004 0.000 0.793 61 P CB 0.621 32.313 31.700 -0.014 0.000 1.074 62 N N -2.122 116.574 118.700 -0.006 0.000 1.922 62 N HA -0.224 4.516 4.740 -0.000 0.000 0.219 62 N C 0.374 175.876 175.510 -0.014 0.000 0.931 62 N CA 2.177 55.220 53.050 -0.013 0.000 3.603 62 N CB -1.081 37.392 38.487 -0.023 0.000 0.737 62 N HN 0.674 nan 8.380 nan 0.000 0.353 63 M N 1.349 120.938 119.600 -0.018 0.000 2.331 63 M HA 0.140 4.620 4.480 -0.000 0.000 0.249 63 M C -1.662 174.618 176.300 -0.035 0.000 1.010 63 M CA -0.535 54.748 55.300 -0.029 0.000 0.939 63 M CB 1.287 33.860 32.600 -0.045 0.000 2.126 63 M HN 0.184 nan 8.290 nan 0.000 0.472 64 D N 3.157 123.541 120.400 -0.027 0.000 2.414 64 D HA 0.381 5.021 4.640 -0.000 0.000 0.251 64 D C 1.162 177.360 176.300 -0.171 0.000 1.252 64 D CA 0.329 54.309 54.000 -0.035 0.000 0.999 64 D CB 0.378 41.221 40.800 0.073 0.000 1.093 64 D HN 0.651 nan 8.370 nan 0.000 0.515 65 G N -0.892 107.741 108.800 -0.277 0.000 2.422 65 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 65 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 65 G C 1.464 176.036 174.900 -0.547 0.000 1.146 65 G CA 0.375 45.246 45.100 -0.382 0.000 0.769 65 G HN 0.437 nan 8.290 nan 0.000 0.547 66 L N -0.041 120.653 121.223 -0.883 0.000 2.027 66 L HA -0.012 4.328 4.340 -0.000 0.000 0.206 66 L C 2.898 179.555 176.870 -0.356 0.000 1.074 66 L CA 1.247 55.647 54.840 -0.733 0.000 0.745 66 L CB -0.215 41.365 42.059 -0.799 0.000 0.898 66 L HN 0.184 nan 8.230 nan 0.000 0.433 67 E N -0.001 120.040 120.200 -0.264 0.000 2.077 67 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 67 E C 2.188 178.700 176.600 -0.147 0.000 0.989 67 E CA 0.920 57.229 56.400 -0.151 0.000 0.800 67 E CB -0.277 29.366 29.700 -0.095 0.000 0.746 67 E HN 0.477 nan 8.360 nan 0.000 0.452 68 L N 0.685 121.806 121.223 -0.170 0.000 1.994 68 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 68 L C 2.572 179.353 176.870 -0.148 0.000 1.071 68 L CA 1.114 55.867 54.840 -0.144 0.000 0.745 68 L CB -0.329 41.641 42.059 -0.148 0.000 0.892 68 L HN 0.175 nan 8.230 nan 0.000 0.431 69 L N 0.498 121.611 121.223 -0.184 0.000 1.990 69 L HA -0.295 4.045 4.340 -0.000 0.000 0.213 69 L C 2.498 179.290 176.870 -0.130 0.000 1.072 69 L CA 2.016 56.757 54.840 -0.165 0.000 0.755 69 L CB -0.692 41.250 42.059 -0.196 0.000 0.889 69 L HN 0.157 nan 8.230 nan 0.000 0.432 70 K N -1.000 119.322 120.400 -0.130 0.000 2.103 70 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 70 K C 2.029 178.582 176.600 -0.079 0.000 1.048 70 K CA 1.969 58.200 56.287 -0.095 0.000 0.930 70 K CB -0.517 31.931 32.500 -0.086 0.000 0.716 70 K HN 0.734 nan 8.250 nan 0.000 0.444 71 T N -0.214 114.290 114.554 -0.083 0.000 2.812 71 T HA -0.073 4.277 4.350 -0.000 0.000 0.264 71 T C 1.988 176.647 174.700 -0.069 0.000 1.042 71 T CA 0.801 62.860 62.100 -0.068 0.000 1.140 71 T CB -0.360 68.469 68.868 -0.066 0.000 0.870 71 T HN 0.082 nan 8.240 nan 0.000 0.445 72 I N 0.899 121.420 120.570 -0.083 0.000 2.151 72 I HA -0.180 3.990 4.170 -0.000 0.000 0.243 72 I C 3.191 179.263 176.117 -0.073 0.000 1.080 72 I CA 1.342 62.592 61.300 -0.082 0.000 1.339 72 I CB -0.301 37.638 38.000 -0.103 0.000 1.039 72 I HN 0.152 nan 8.210 nan 0.000 0.409 73 R N 0.650 121.104 120.500 -0.076 0.000 2.152 73 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 73 R C 2.006 178.275 176.300 -0.052 0.000 1.117 73 R CA 1.407 57.467 56.100 -0.066 0.000 0.981 73 R CB -0.613 29.648 30.300 -0.066 0.000 0.870 73 R HN 0.386 nan 8.270 nan 0.000 0.451 74 A N 0.562 123.352 122.820 -0.049 0.000 2.251 74 A HA -0.015 4.305 4.320 -0.000 0.000 0.209 74 A C 0.419 177.982 177.584 -0.036 0.000 1.187 74 A CA -0.158 51.856 52.037 -0.039 0.000 0.823 74 A CB 0.064 19.042 19.000 -0.037 0.000 0.846 74 A HN 0.034 nan 8.150 nan 0.000 0.486 75 D N 0.047 120.423 120.400 -0.039 0.000 2.313 75 D HA 0.310 4.950 4.640 -0.000 0.000 0.239 75 D C 1.371 177.653 176.300 -0.030 0.000 1.142 75 D CA 0.433 54.413 54.000 -0.034 0.000 0.847 75 D CB 1.423 42.200 40.800 -0.037 0.000 1.082 75 D HN 0.099 nan 8.370 nan 0.000 0.480 76 G N 3.035 111.821 108.800 -0.024 0.000 2.516 76 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.221 76 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.221 76 G C 1.093 175.981 174.900 -0.020 0.000 1.107 76 G CA 0.950 46.037 45.100 -0.021 0.000 0.747 76 G HN 0.564 nan 8.290 nan 0.000 0.567 77 A N -0.739 122.070 122.820 -0.019 0.000 2.348 77 A HA 0.616 4.936 4.320 -0.000 0.000 0.224 77 A C 1.752 179.325 177.584 -0.018 0.000 1.227 77 A CA 0.361 52.390 52.037 -0.015 0.000 0.885 77 A CB 0.192 19.187 19.000 -0.008 0.000 0.933 77 A HN 0.350 nan 8.150 nan 0.000 0.506 78 M N -1.081 118.502 119.600 -0.028 0.000 2.215 78 M HA 0.030 4.510 4.480 -0.000 0.000 0.391 78 M C 1.642 177.910 176.300 -0.053 0.000 0.914 78 M CA 0.728 56.004 55.300 -0.039 0.000 1.035 78 M CB 0.580 33.152 32.600 -0.045 0.000 1.944 78 M HN 0.377 nan 8.290 nan 0.000 0.656 79 S N 1.321 116.993 115.700 -0.047 0.000 2.407 79 S HA -0.151 4.319 4.470 -0.000 0.000 0.235 79 S C 1.589 176.153 174.600 -0.060 0.000 1.036 79 S CA 1.532 59.701 58.200 -0.051 0.000 1.013 79 S CB -0.314 62.862 63.200 -0.040 0.000 0.820 79 S HN 0.509 nan 8.310 nan 0.000 0.476 80 A N 0.100 122.884 122.820 -0.060 0.000 2.423 80 A HA 0.569 4.889 4.320 -0.000 0.000 0.246 80 A C 0.410 177.935 177.584 -0.100 0.000 1.278 80 A CA -0.550 51.446 52.037 -0.069 0.000 0.903 80 A CB -0.222 18.748 19.000 -0.051 0.000 0.997 80 A HN 0.444 nan 8.150 nan 0.000 0.510 81 L N 1.594 122.750 121.223 -0.111 0.000 2.513 81 L HA 0.255 4.595 4.340 -0.000 0.000 0.272 81 L C -2.434 174.285 176.870 -0.252 0.000 1.187 81 L CA -1.643 53.103 54.840 -0.157 0.000 0.895 81 L CB 0.230 42.213 42.059 -0.127 0.000 1.147 81 L HN 0.017 nan 8.230 nan 0.000 0.483 82 P HA 0.097 nan 4.420 nan 0.000 0.267 82 P C -1.278 175.642 177.300 -0.632 0.000 1.205 82 P CA 0.032 62.758 63.100 -0.622 0.000 0.765 82 P CB 0.653 31.671 31.700 -1.137 0.000 0.828 83 V N 5.150 124.817 119.914 -0.412 0.000 2.419 83 V HA 0.269 4.389 4.120 -0.000 0.000 0.287 83 V C -0.393 175.593 176.094 -0.180 0.000 1.017 83 V CA -0.593 61.548 62.300 -0.265 0.000 0.844 83 V CB 1.501 33.214 31.823 -0.183 0.000 1.011 83 V HN 0.338 nan 8.190 nan 0.000 0.429 84 L N 6.537 127.702 121.223 -0.097 0.000 2.287 84 L HA 0.665 5.005 4.340 -0.000 0.000 0.287 84 L C -0.177 176.642 176.870 -0.086 0.000 1.022 84 L CA -0.074 54.752 54.840 -0.023 0.000 0.814 84 L CB 1.333 43.474 42.059 0.136 0.000 1.217 84 L HN 0.489 nan 8.230 nan 0.000 0.420 85 M N 5.643 125.145 119.600 -0.163 0.000 2.180 85 M HA 0.380 4.860 4.480 -0.000 0.000 0.358 85 M C -0.726 175.342 176.300 -0.387 0.000 1.233 85 M CA -0.282 54.837 55.300 -0.302 0.000 1.114 85 M CB 1.193 33.495 32.600 -0.496 0.000 1.594 85 M HN 0.341 nan 8.290 nan 0.000 0.467 86 V N 2.605 122.346 119.914 -0.288 0.000 2.419 86 V HA 0.609 4.729 4.120 -0.000 0.000 0.287 86 V C -0.127 175.893 176.094 -0.122 0.000 1.017 86 V CA -0.385 61.755 62.300 -0.266 0.000 0.844 86 V CB 1.711 33.358 31.823 -0.292 0.000 1.011 86 V HN 1.016 nan 8.190 nan 0.000 0.429 87 T N 2.728 117.226 114.554 -0.094 0.000 2.802 87 T HA 0.622 4.972 4.350 -0.000 0.000 0.311 87 T C 0.732 175.486 174.700 0.090 0.000 1.405 87 T CA 0.473 62.596 62.100 0.039 0.000 1.016 87 T CB 2.084 71.005 68.868 0.087 0.000 1.352 87 T HN 0.639 nan 8.240 nan 0.000 0.498 88 A N 1.282 124.160 122.820 0.097 0.000 2.167 88 A HA 0.302 4.622 4.320 -0.000 0.000 0.214 88 A C 0.830 178.445 177.584 0.051 0.000 1.151 88 A CA 0.666 52.749 52.037 0.077 0.000 0.735 88 A CB -0.576 18.455 19.000 0.051 0.000 0.802 88 A HN 0.756 nan 8.150 nan 0.000 0.467 89 E N 0.371 120.591 120.200 0.034 0.000 2.415 89 E HA 0.377 4.726 4.350 -0.000 0.000 0.260 89 E C 0.246 176.880 176.600 0.057 0.000 1.016 89 E CA 0.742 57.100 56.400 -0.070 0.000 0.924 89 E CB 0.533 30.041 29.700 -0.321 0.000 0.961 89 E HN 0.263 nan 8.360 nan 0.000 0.459 90 A N 5.262 128.068 122.820 -0.024 0.000 2.674 90 A HA 0.166 4.486 4.320 -0.000 0.000 0.274 90 A C -0.158 177.384 177.584 -0.069 0.000 1.065 90 A CA -0.464 51.570 52.037 -0.004 0.000 0.978 90 A CB 0.171 19.189 19.000 0.030 0.000 1.242 90 A HN 0.472 nan 8.150 nan 0.000 0.583 91 K N 0.877 121.209 120.400 -0.113 0.000 2.326 91 K HA 0.138 4.458 4.320 -0.000 0.000 0.275 91 K C 0.911 177.447 176.600 -0.106 0.000 1.018 91 K CA -0.172 56.053 56.287 -0.104 0.000 0.962 91 K CB 1.362 33.791 32.500 -0.120 0.000 0.953 91 K HN 0.333 nan 8.250 nan 0.000 0.475 92 K N 2.946 123.299 120.400 -0.079 0.000 2.044 92 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 92 K C 1.723 178.287 176.600 -0.059 0.000 1.049 92 K CA 1.958 58.201 56.287 -0.073 0.000 0.927 92 K CB 0.127 32.596 32.500 -0.051 0.000 0.713 92 K HN 0.678 nan 8.250 nan 0.000 0.443 93 E N 0.567 120.741 120.200 -0.044 0.000 2.160 93 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 93 E C 1.238 177.844 176.600 0.010 0.000 0.991 93 E CA 1.264 57.654 56.400 -0.016 0.000 0.810 93 E CB -0.469 29.225 29.700 -0.010 0.000 0.742 93 E HN 0.394 nan 8.360 nan 0.000 0.466 94 N N 0.802 119.484 118.700 -0.031 0.000 2.250 94 N HA -0.017 4.723 4.740 -0.000 0.000 0.181 94 N C 1.992 177.584 175.510 0.136 0.000 1.017 94 N CA 0.740 53.807 53.050 0.029 0.000 0.866 94 N CB -0.037 38.219 38.487 -0.385 0.000 0.985 94 N HN 0.182 nan 8.380 nan 0.000 0.429 95 I N 1.875 122.405 120.570 -0.067 0.000 2.179 95 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 95 I C 2.304 178.371 176.117 -0.082 0.000 1.088 95 I CA 0.865 62.028 61.300 -0.228 0.000 1.357 95 I CB -0.930 36.873 38.000 -0.327 0.000 1.051 95 I HN 0.045 nan 8.210 nan 0.000 0.409 96 I N 0.915 121.463 120.570 -0.037 0.000 2.226 96 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 96 I C 2.737 178.877 176.117 0.038 0.000 1.100 96 I CA 1.318 62.614 61.300 -0.008 0.000 1.374 96 I CB -0.383 37.612 38.000 -0.007 0.000 1.057 96 I HN 0.139 nan 8.210 nan 0.000 0.413 97 A N 0.722 123.599 122.820 0.095 0.000 1.902 97 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 97 A C 2.552 180.202 177.584 0.110 0.000 1.181 97 A CA 1.847 53.958 52.037 0.124 0.000 0.623 97 A CB -0.825 18.303 19.000 0.214 0.000 0.818 97 A HN 0.431 nan 8.150 nan 0.000 0.443 98 A N -0.177 122.750 122.820 0.179 0.000 1.902 98 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 98 A C 2.497 180.125 177.584 0.073 0.000 1.181 98 A CA 2.132 54.249 52.037 0.132 0.000 0.623 98 A CB -0.980 18.242 19.000 0.369 0.000 0.818 98 A HN 1.042 nan 8.150 nan 0.000 0.443 99 A N -0.926 121.928 122.820 0.055 0.000 1.877 99 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 99 A C 2.075 179.666 177.584 0.012 0.000 1.186 99 A CA 1.588 53.640 52.037 0.025 0.000 0.620 99 A CB -0.472 18.529 19.000 0.001 0.000 0.822 99 A HN 0.505 nan 8.150 nan 0.000 0.443 100 Q N -0.474 119.333 119.800 0.013 0.000 2.224 100 Q HA -0.035 4.305 4.340 -0.000 0.000 0.203 100 Q C 2.007 178.004 176.000 -0.005 0.000 0.970 100 Q CA 1.355 57.161 55.803 0.004 0.000 0.865 100 Q CB -0.597 28.147 28.738 0.010 0.000 0.922 100 Q HN 0.663 nan 8.270 nan 0.000 0.445 101 A N -0.074 122.740 122.820 -0.009 0.000 2.251 101 A HA 0.369 4.689 4.320 -0.000 0.000 0.209 101 A C 1.302 178.862 177.584 -0.040 0.000 1.187 101 A CA 0.807 52.824 52.037 -0.032 0.000 0.823 101 A CB -0.093 18.874 19.000 -0.055 0.000 0.846 101 A HN 0.394 nan 8.150 nan 0.000 0.486 102 G N -1.613 107.171 108.800 -0.027 0.000 2.140 102 G HA2 0.162 4.122 3.960 -0.000 0.000 0.211 102 G HA3 0.162 4.122 3.960 -0.000 0.000 0.211 102 G C 0.315 175.189 174.900 -0.042 0.000 1.013 102 G CA 0.140 45.220 45.100 -0.035 0.000 0.705 102 G HN 1.510 nan 8.290 nan 0.000 0.508 103 A N -0.031 122.777 122.820 -0.020 0.000 2.498 103 A HA 0.689 5.009 4.320 -0.000 0.000 0.239 103 A C 1.555 179.129 177.584 -0.017 0.000 1.068 103 A CA 1.109 53.136 52.037 -0.016 0.000 0.766 103 A CB 0.442 19.481 19.000 0.064 0.000 1.003 103 A HN 1.015 nan 8.150 nan 0.000 0.497 104 S N 0.583 116.250 115.700 -0.054 0.000 2.496 104 S HA 0.353 4.823 4.470 -0.000 0.000 0.224 104 S C 0.882 175.476 174.600 -0.010 0.000 0.996 104 S CA 0.783 58.948 58.200 -0.059 0.000 0.927 104 S CB -0.034 63.080 63.200 -0.142 0.000 0.774 104 S HN 1.490 nan 8.310 nan 0.000 0.524 105 G N -0.526 108.288 108.800 0.024 0.000 2.466 105 G HA2 0.518 4.478 3.960 -0.000 0.000 0.291 105 G HA3 0.518 4.478 3.960 -0.000 0.000 0.291 105 G C -2.323 172.654 174.900 0.128 0.000 1.460 105 G CA -0.694 44.445 45.100 0.065 0.000 0.791 105 G HN 0.096 nan 8.290 nan 0.000 0.505 106 Y N 0.086 120.383 120.300 -0.006 0.000 2.358 106 Y HA 0.556 5.106 4.550 -0.000 0.000 0.324 106 Y C -0.980 174.916 175.900 -0.006 0.000 1.123 106 Y CA -0.690 57.416 58.100 0.010 0.000 1.067 106 Y CB 2.159 40.643 38.460 0.040 0.000 1.230 106 Y HN 0.502 nan 8.280 nan 0.000 0.429 107 V N 6.507 126.399 119.914 -0.037 0.000 2.540 107 V HA 0.463 4.583 4.120 -0.000 0.000 0.302 107 V C -0.746 175.353 176.094 0.008 0.000 1.035 107 V CA -0.921 61.368 62.300 -0.019 0.000 0.873 107 V CB 1.851 33.539 31.823 -0.225 0.000 0.992 107 V HN 0.529 nan 8.190 nan 0.000 0.428 108 V N 5.150 125.157 119.914 0.155 0.000 2.465 108 V HA 0.328 4.448 4.120 -0.000 0.000 0.279 108 V C 0.373 176.604 176.094 0.229 0.000 1.045 108 V CA -0.787 61.627 62.300 0.190 0.000 0.938 108 V CB 1.449 33.390 31.823 0.196 0.000 0.986 108 V HN 0.787 nan 8.190 nan 0.000 0.467 109 K N 6.370 126.905 120.400 0.224 0.000 2.298 109 K HA 0.341 4.661 4.320 -0.000 0.000 0.280 109 K C -2.208 174.476 176.600 0.139 0.000 1.032 109 K CA -1.154 55.295 56.287 0.271 0.000 0.958 109 K CB 0.706 33.334 32.500 0.213 0.000 0.978 109 K HN 0.515 nan 8.250 nan 0.000 0.472 110 P HA 0.158 nan 4.420 nan 0.000 0.278 110 P C -1.143 176.197 177.300 0.066 0.000 1.238 110 P CA -0.360 62.740 63.100 -0.000 0.000 0.794 110 P CB 0.462 32.121 31.700 -0.068 0.000 0.955 111 F N -1.108 118.850 119.950 0.013 0.000 2.577 111 F HA 0.645 5.171 4.527 -0.000 0.000 0.318 111 F C 0.191 175.997 175.800 0.009 0.000 1.065 111 F CA -1.061 56.947 58.000 0.014 0.000 0.929 111 F CB 0.893 39.902 39.000 0.016 0.000 1.237 111 F HN 0.316 nan 8.300 nan 0.000 0.468 112 T N -0.825 113.810 114.554 0.134 0.000 2.874 112 T HA 0.553 4.903 4.350 -0.000 0.000 0.281 112 T C 1.094 175.895 174.700 0.168 0.000 0.994 112 T CA -0.199 61.934 62.100 0.055 0.000 1.015 112 T CB 1.448 70.350 68.868 0.057 0.000 1.028 112 T HN 1.051 nan 8.240 nan 0.000 0.523 113 A N 1.107 123.980 122.820 0.089 0.000 1.933 113 A HA 0.163 4.483 4.320 -0.000 0.000 0.218 113 A C 2.616 180.266 177.584 0.111 0.000 1.175 113 A CA 1.808 53.915 52.037 0.116 0.000 0.628 113 A CB -1.534 17.501 19.000 0.058 0.000 0.814 113 A HN 1.228 nan 8.150 nan 0.000 0.444 114 A N -1.016 121.855 122.820 0.085 0.000 1.877 114 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 114 A C 2.314 179.942 177.584 0.073 0.000 1.186 114 A CA 2.309 54.386 52.037 0.068 0.000 0.620 114 A CB -1.323 17.708 19.000 0.052 0.000 0.822 114 A HN 0.419 nan 8.150 nan 0.000 0.443 115 T N 0.015 114.630 114.554 0.100 0.000 2.684 115 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 115 T C 1.845 176.573 174.700 0.047 0.000 1.036 115 T CA 1.651 63.804 62.100 0.089 0.000 1.148 115 T CB -0.363 68.587 68.868 0.138 0.000 0.863 115 T HN 0.314 nan 8.240 nan 0.000 0.436 116 L N 1.183 122.449 121.223 0.072 0.000 2.027 116 L HA 0.013 4.353 4.340 -0.000 0.000 0.206 116 L C 2.514 179.354 176.870 -0.050 0.000 1.074 116 L CA 1.912 56.727 54.840 -0.042 0.000 0.745 116 L CB -0.580 41.474 42.059 -0.008 0.000 0.898 116 L HN 0.297 nan 8.230 nan 0.000 0.433 117 E N -0.643 119.562 120.200 0.008 0.000 2.110 117 E HA -0.304 4.046 4.350 -0.000 0.000 0.193 117 E C 2.058 178.648 176.600 -0.015 0.000 0.988 117 E CA 1.425 57.830 56.400 0.009 0.000 0.804 117 E CB -0.180 29.552 29.700 0.053 0.000 0.745 117 E HN 0.690 nan 8.360 nan 0.000 0.458 118 E N 0.298 120.497 120.200 -0.001 0.000 2.017 118 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 118 E C 1.963 178.540 176.600 -0.038 0.000 0.997 118 E CA 1.402 57.801 56.400 -0.002 0.000 0.804 118 E CB 0.081 29.791 29.700 0.017 0.000 0.757 118 E HN -0.010 nan 8.360 nan 0.000 0.448 119 K N 0.627 120.995 120.400 -0.053 0.000 2.032 119 K HA -0.102 4.217 4.320 -0.000 0.000 0.209 119 K C 2.124 178.633 176.600 -0.152 0.000 1.048 119 K CA 1.075 57.320 56.287 -0.070 0.000 0.927 119 K CB -0.546 31.918 32.500 -0.059 0.000 0.712 119 K HN 0.196 nan 8.250 nan 0.000 0.441 120 L N 0.881 121.946 121.223 -0.264 0.000 1.989 120 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 120 L C 1.894 178.245 176.870 -0.866 0.000 1.071 120 L CA 1.298 55.759 54.840 -0.633 0.000 0.749 120 L CB -0.508 41.150 42.059 -0.667 0.000 0.890 120 L HN 0.282 nan 8.230 nan 0.000 0.431 121 N N -0.008 118.464 118.700 -0.379 0.000 2.205 121 N HA -0.221 4.519 4.740 -0.000 0.000 0.186 121 N C 1.760 177.273 175.510 0.005 0.000 1.015 121 N CA 1.195 54.207 53.050 -0.063 0.000 0.862 121 N CB -0.151 38.392 38.487 0.092 0.000 0.986 121 N HN 0.349 nan 8.380 nan 0.000 0.429 122 K N 0.897 121.274 120.400 -0.039 0.000 2.062 122 K HA 0.040 4.360 4.320 -0.000 0.000 0.205 122 K C 2.026 178.648 176.600 0.037 0.000 1.051 122 K CA 0.594 56.891 56.287 0.017 0.000 0.941 122 K CB 0.018 32.522 32.500 0.008 0.000 0.719 122 K HN 0.061 nan 8.250 nan 0.000 0.440 123 I N 0.400 120.965 120.570 -0.008 0.000 2.226 123 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 123 I C 1.966 178.218 176.117 0.225 0.000 1.100 123 I CA 1.324 62.672 61.300 0.079 0.000 1.374 123 I CB -0.329 37.750 38.000 0.132 0.000 1.057 123 I HN 0.151 nan 8.210 nan 0.000 0.413 124 F N 1.031 121.081 119.950 0.166 0.000 2.126 124 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 124 F C 2.705 178.566 175.800 0.101 0.000 1.096 124 F CA 0.630 58.714 58.000 0.139 0.000 1.255 124 F CB -0.308 38.768 39.000 0.126 0.000 0.997 124 F HN 0.099 nan 8.300 nan 0.000 0.479 125 E N 0.790 121.159 120.200 0.280 0.000 2.118 125 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 125 E C 1.991 178.669 176.600 0.129 0.000 0.992 125 E CA 1.118 57.620 56.400 0.171 0.000 0.804 125 E CB -0.322 29.452 29.700 0.124 0.000 0.741 125 E HN 0.490 nan 8.360 nan 0.000 0.458 126 K N 0.276 120.749 120.400 0.122 0.000 2.097 126 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 126 K C 2.067 178.718 176.600 0.086 0.000 1.050 126 K CA 0.618 56.956 56.287 0.085 0.000 0.938 126 K CB -0.095 32.443 32.500 0.064 0.000 0.718 126 K HN -0.005 nan 8.250 nan 0.000 0.442 127 L N 0.000 121.298 121.223 0.125 0.000 2.353 127 L HA -0.096 4.244 4.340 -0.000 0.000 0.220 127 L C 2.125 179.041 176.870 0.076 0.000 1.133 127 L CA 1.558 56.461 54.840 0.104 0.000 0.798 127 L CB -0.777 41.374 42.059 0.153 0.000 0.922 127 L HN 0.252 nan 8.230 nan 0.000 0.445 128 G N -3.116 105.734 108.800 0.083 0.000 2.796 128 G HA2 0.361 4.321 3.960 -0.000 0.000 0.210 128 G HA3 0.361 4.321 3.960 -0.000 0.000 0.210 128 G C 0.469 175.396 174.900 0.046 0.000 1.146 128 G CA 0.110 45.246 45.100 0.059 0.000 0.779 128 G HN 0.128 nan 8.290 nan 0.000 0.535 129 M N 0.000 119.629 119.600 0.049 0.000 2.572 129 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 129 M CA 0.000 55.322 55.300 0.037 0.000 0.988 129 M CB 0.000 32.617 32.600 0.029 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411