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 1ffs_1_C 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 0.000 177.494 177.584 -0.150 0.000 1.274 2 A CA 0.000 51.815 52.037 -0.370 0.000 0.836 2 A CB 0.000 18.335 19.000 -1.108 0.000 0.831 3 D N 0.761 121.104 120.400 -0.096 0.000 2.382 3 D HA 0.223 4.600 4.640 -0.439 0.000 0.259 3 D C 0.865 177.244 176.300 0.132 0.000 1.224 3 D CA 0.058 54.062 54.000 0.007 0.000 0.894 3 D CB 0.833 41.643 40.800 0.017 0.000 1.127 3 D HN 0.342 nan 8.370 nan 0.000 0.487 4 K N 2.806 123.219 120.400 0.021 0.000 2.442 4 K HA -0.090 3.967 4.320 -0.439 0.000 0.198 4 K C 0.857 177.558 176.600 0.169 0.000 1.044 4 K CA 0.622 56.886 56.287 -0.039 0.000 0.948 4 K CB 0.169 32.560 32.500 -0.182 0.000 0.762 4 K HN 0.621 nan 8.250 nan 0.000 0.472 5 E N 0.344 120.641 120.200 0.160 0.000 2.474 5 E HA 0.019 4.106 4.350 -0.439 0.000 0.195 5 E C -0.249 176.474 176.600 0.205 0.000 1.039 5 E CA -0.379 56.117 56.400 0.161 0.000 0.881 5 E CB 0.173 29.920 29.700 0.078 0.000 0.970 5 E HN -0.029 nan 8.360 nan 0.000 0.486 6 L N 2.252 123.647 121.223 0.286 0.000 2.578 6 L HA -0.066 4.011 4.340 -0.439 0.000 0.279 6 L C 0.127 177.141 176.870 0.239 0.000 1.227 6 L CA 0.958 55.920 54.840 0.204 0.000 0.900 6 L CB 0.250 42.431 42.059 0.204 0.000 1.144 6 L HN -0.190 nan 8.230 nan 0.000 0.496 7 K N 5.030 125.487 120.400 0.095 0.000 2.284 7 K HA 0.251 4.308 4.320 -0.439 0.000 0.287 7 K C -1.052 175.656 176.600 0.180 0.000 1.081 7 K CA -0.442 55.923 56.287 0.130 0.000 0.910 7 K CB 0.224 32.683 32.500 -0.068 0.000 1.088 7 K HN 0.389 nan 8.250 nan 0.000 0.478 8 F N 3.426 123.509 119.950 0.221 0.000 2.377 8 F HA 0.356 4.621 4.527 -0.437 0.000 0.328 8 F C 0.081 176.086 175.800 0.342 0.000 1.094 8 F CA -0.994 57.162 58.000 0.260 0.000 1.093 8 F CB 0.834 39.892 39.000 0.096 0.000 1.214 8 F HN 0.293 nan 8.300 nan 0.000 0.518 9 L N 2.787 124.239 121.223 0.382 0.000 2.325 9 L HA 0.648 4.725 4.340 -0.439 0.000 0.281 9 L C -1.229 175.736 176.870 0.159 0.000 1.004 9 L CA -0.558 54.354 54.840 0.121 0.000 0.823 9 L CB 1.463 43.327 42.059 -0.326 0.000 1.236 9 L HN 0.334 nan 8.230 nan 0.000 0.415 10 V N 6.094 126.093 119.914 0.142 0.000 2.347 10 V HA 0.522 4.379 4.120 -0.439 0.000 0.280 10 V C -0.470 175.673 176.094 0.083 0.000 1.021 10 V CA -0.553 61.827 62.300 0.132 0.000 0.847 10 V CB 1.765 33.665 31.823 0.127 0.000 0.990 10 V HN 0.524 nan 8.190 nan 0.000 0.444 11 V N 4.514 124.477 119.914 0.081 0.000 2.448 11 V HA 0.689 4.546 4.120 -0.439 0.000 0.295 11 V C -0.515 175.625 176.094 0.076 0.000 1.025 11 V CA -0.397 61.935 62.300 0.053 0.000 0.859 11 V CB 1.701 33.537 31.823 0.023 0.000 0.988 11 V HN 0.917 nan 8.190 nan 0.000 0.431 12 D N 2.455 122.892 120.400 0.062 0.000 2.706 12 D HA 0.110 4.486 4.640 -0.439 0.000 0.227 12 D C -0.243 176.078 176.300 0.034 0.000 1.233 12 D CA -0.264 53.788 54.000 0.086 0.000 0.768 12 D CB 2.651 43.529 40.800 0.131 0.000 1.490 12 D HN 0.649 nan 8.370 nan 0.000 0.458 13 D N 1.036 121.439 120.400 0.006 0.000 2.347 13 D HA -0.034 4.343 4.640 -0.439 0.000 0.213 13 D C 0.296 176.374 176.300 -0.370 0.000 0.985 13 D CA 0.215 54.114 54.000 -0.168 0.000 0.879 13 D CB -0.027 40.648 40.800 -0.209 0.000 0.919 13 D HN 0.087 nan 8.370 nan 0.000 0.526 14 F N 1.895 121.859 119.950 0.023 0.000 2.361 14 F HA 0.174 4.431 4.527 -0.451 0.000 0.364 14 F C 1.873 177.681 175.800 0.013 0.000 1.117 14 F CA -0.819 57.191 58.000 0.016 0.000 1.071 14 F CB 1.820 40.830 39.000 0.016 0.000 1.188 14 F HN -0.165 nan 8.300 nan 0.000 0.464 15 S N 0.330 116.100 115.700 0.116 0.000 2.400 15 S HA -0.205 4.002 4.470 -0.439 0.000 0.232 15 S C 1.881 176.537 174.600 0.094 0.000 1.025 15 S CA 1.915 60.164 58.200 0.082 0.000 0.993 15 S CB -0.648 62.580 63.200 0.047 0.000 0.808 15 S HN 0.644 nan 8.310 nan 0.000 0.478 16 T N 1.917 116.546 114.554 0.124 0.000 2.746 16 T HA -0.024 4.063 4.350 -0.439 0.000 0.267 16 T C 1.705 176.433 174.700 0.047 0.000 1.039 16 T CA 1.756 63.899 62.100 0.071 0.000 1.142 16 T CB -0.432 68.470 68.868 0.057 0.000 0.866 16 T HN 0.387 nan 8.240 nan 0.000 0.444 17 M N 1.042 120.688 119.600 0.078 0.000 2.229 17 M HA 0.052 4.269 4.480 -0.439 0.000 0.264 17 M C 2.071 178.396 176.300 0.041 0.000 1.063 17 M CA 1.336 56.659 55.300 0.039 0.000 1.114 17 M CB -0.296 32.350 32.600 0.078 0.000 1.387 17 M HN 0.028 nan 8.290 nan 0.000 0.420 18 R N -1.057 119.485 120.500 0.069 0.000 2.081 18 R HA -0.136 3.941 4.340 -0.439 0.000 0.235 18 R C 2.421 178.744 176.300 0.039 0.000 1.131 18 R CA 1.703 57.840 56.100 0.061 0.000 0.960 18 R CB -0.532 29.805 30.300 0.063 0.000 0.856 18 R HN 0.407 nan 8.270 nan 0.000 0.436 19 R N 1.008 121.526 120.500 0.030 0.000 2.096 19 R HA -0.077 4.000 4.340 -0.439 0.000 0.235 19 R C 2.184 178.481 176.300 -0.006 0.000 1.127 19 R CA 1.141 57.250 56.100 0.016 0.000 0.968 19 R CB -0.153 30.157 30.300 0.016 0.000 0.861 19 R HN 0.177 nan 8.270 nan 0.000 0.440 20 I N 0.017 120.571 120.570 -0.026 0.000 2.179 20 I HA -0.271 3.635 4.170 -0.439 0.000 0.242 20 I C 2.152 178.229 176.117 -0.066 0.000 1.088 20 I CA 1.122 62.382 61.300 -0.067 0.000 1.357 20 I CB -0.170 37.756 38.000 -0.124 0.000 1.051 20 I HN 0.033 nan 8.210 nan 0.000 0.409 21 V N 0.834 120.721 119.914 -0.045 0.000 2.407 21 V HA -0.277 3.580 4.120 -0.439 0.000 0.248 21 V C 2.607 178.703 176.094 0.003 0.000 1.055 21 V CA 1.860 64.166 62.300 0.009 0.000 1.049 21 V CB -0.860 31.014 31.823 0.085 0.000 0.662 21 V HN 0.429 nan 8.190 nan 0.000 0.455 22 R N 0.433 120.936 120.500 0.005 0.000 2.081 22 R HA -0.189 3.887 4.340 -0.439 0.000 0.235 22 R C 2.096 178.390 176.300 -0.010 0.000 1.131 22 R CA 2.223 58.323 56.100 -0.000 0.000 0.960 22 R CB -0.297 30.017 30.300 0.024 0.000 0.856 22 R HN 0.552 nan 8.270 nan 0.000 0.436 23 N N 0.279 118.974 118.700 -0.008 0.000 2.244 23 N HA -0.084 4.393 4.740 -0.439 0.000 0.183 23 N C 1.707 177.213 175.510 -0.008 0.000 1.016 23 N CA 1.029 54.074 53.050 -0.008 0.000 0.866 23 N CB -0.026 38.454 38.487 -0.012 0.000 0.980 23 N HN 0.191 nan 8.380 nan 0.000 0.430 24 L N 0.010 121.228 121.223 -0.008 0.000 2.141 24 L HA -0.088 3.989 4.340 -0.439 0.000 0.209 24 L C 1.837 178.716 176.870 0.014 0.000 1.094 24 L CA 0.733 55.582 54.840 0.015 0.000 0.763 24 L CB -0.339 41.753 42.059 0.054 0.000 0.908 24 L HN 0.227 nan 8.230 nan 0.000 0.437 25 L N -0.102 121.102 121.223 -0.031 0.000 2.093 25 L HA -0.212 3.865 4.340 -0.439 0.000 0.208 25 L C 2.698 179.595 176.870 0.044 0.000 1.085 25 L CA 1.214 56.013 54.840 -0.068 0.000 0.755 25 L CB -0.423 41.454 42.059 -0.304 0.000 0.904 25 L HN 0.251 nan 8.230 nan 0.000 0.435 26 K N 0.538 120.946 120.400 0.013 0.000 2.097 26 K HA -0.193 3.864 4.320 -0.439 0.000 0.205 26 K C 1.821 178.421 176.600 -0.000 0.000 1.050 26 K CA 1.340 57.635 56.287 0.013 0.000 0.938 26 K CB 0.065 32.570 32.500 0.007 0.000 0.718 26 K HN 0.345 nan 8.250 nan 0.000 0.442 27 E N 0.412 120.616 120.200 0.006 0.000 2.204 27 E HA -0.139 3.948 4.350 -0.439 0.000 0.195 27 E C 1.534 178.130 176.600 -0.007 0.000 0.990 27 E CA 0.839 57.239 56.400 -0.000 0.000 0.821 27 E CB 0.048 29.754 29.700 0.009 0.000 0.750 27 E HN 0.357 nan 8.360 nan 0.000 0.477 28 L N -0.611 120.622 121.223 0.017 0.000 2.611 28 L HA 0.195 4.271 4.340 -0.439 0.000 0.229 28 L C 1.328 178.068 176.870 -0.217 0.000 1.137 28 L CA 0.330 55.168 54.840 -0.003 0.000 0.901 28 L CB 0.148 42.314 42.059 0.179 0.000 1.098 28 L HN 0.269 nan 8.230 nan 0.000 0.456 29 G N -0.139 108.544 108.800 -0.195 0.000 2.175 29 G HA2 -0.282 3.415 3.960 -0.439 0.000 0.244 29 G HA3 -0.282 3.415 3.960 -0.439 0.000 0.244 29 G C -0.003 174.688 174.900 -0.349 0.000 0.982 29 G CA -0.512 44.406 45.100 -0.303 0.000 0.641 29 G HN 0.196 nan 8.290 nan 0.000 0.527 30 F N 1.369 121.291 119.950 -0.047 0.000 2.350 30 F HA 0.524 4.789 4.527 -0.437 0.000 0.365 30 F C 1.012 176.786 175.800 -0.043 0.000 1.122 30 F CA -0.779 57.198 58.000 -0.039 0.000 1.139 30 F CB 1.226 40.117 39.000 -0.182 0.000 1.220 30 F HN -0.011 nan 8.300 nan 0.000 0.499 31 N N 0.788 119.584 118.700 0.160 0.000 2.220 31 N HA -0.026 4.451 4.740 -0.439 0.000 0.195 31 N C 0.040 175.627 175.510 0.128 0.000 1.123 31 N CA -0.105 53.008 53.050 0.106 0.000 0.874 31 N CB 0.135 38.657 38.487 0.058 0.000 0.995 31 N HN 0.268 nan 8.380 nan 0.000 0.498 32 N N 1.310 120.125 118.700 0.191 0.000 2.918 32 N HA 0.183 4.660 4.740 -0.439 0.000 0.247 32 N C -1.690 173.970 175.510 0.250 0.000 1.117 32 N CA -0.096 53.061 53.050 0.178 0.000 1.005 32 N CB 0.207 38.795 38.487 0.169 0.000 1.297 32 N HN -0.215 nan 8.380 nan 0.000 0.513 33 V N 2.162 122.198 119.914 0.203 0.000 2.638 33 V HA 0.482 4.339 4.120 -0.439 0.000 0.306 33 V C -0.316 175.902 176.094 0.208 0.000 1.052 33 V CA -0.857 61.586 62.300 0.238 0.000 0.885 33 V CB 2.011 33.921 31.823 0.144 0.000 0.999 33 V HN 0.359 nan 8.190 nan 0.000 0.424 34 E N 2.405 122.771 120.200 0.278 0.000 2.339 34 E HA 0.695 4.782 4.350 -0.439 0.000 0.262 34 E C -0.945 175.758 176.600 0.173 0.000 0.934 34 E CA -0.758 55.782 56.400 0.234 0.000 0.802 34 E CB 2.703 32.604 29.700 0.336 0.000 1.275 34 E HN 0.734 nan 8.360 nan 0.000 0.427 35 E N -0.263 120.007 120.200 0.116 0.000 2.336 35 E HA 0.776 4.862 4.350 -0.439 0.000 0.267 35 E C -1.230 175.393 176.600 0.039 0.000 0.906 35 E CA -1.092 55.352 56.400 0.074 0.000 0.781 35 E CB 2.363 32.101 29.700 0.063 0.000 1.261 35 E HN 0.456 nan 8.360 nan 0.000 0.436 36 A N 0.997 123.828 122.820 0.018 0.000 2.515 36 A HA 0.306 4.363 4.320 -0.439 0.000 0.298 36 A C 0.000 177.580 177.584 -0.006 0.000 1.059 36 A CA -0.680 51.353 52.037 -0.006 0.000 0.698 36 A CB 1.067 20.044 19.000 -0.039 0.000 1.289 36 A HN 0.831 nan 8.150 nan 0.000 0.404 37 E N 0.403 120.592 120.200 -0.020 0.000 2.474 37 E HA 0.245 4.332 4.350 -0.439 0.000 0.194 37 E C -0.130 176.443 176.600 -0.044 0.000 1.041 37 E CA 0.800 57.179 56.400 -0.035 0.000 0.874 37 E CB -0.074 29.596 29.700 -0.051 0.000 0.914 37 E HN 0.706 nan 8.360 nan 0.000 0.498 38 D N -2.233 118.144 120.400 -0.038 0.000 2.769 38 D HA 0.133 4.510 4.640 -0.439 0.000 0.309 38 D C 0.840 177.112 176.300 -0.047 0.000 1.315 38 D CA -0.288 53.686 54.000 -0.043 0.000 0.780 38 D CB 0.047 40.816 40.800 -0.051 0.000 1.312 38 D HN -0.131 nan 8.370 nan 0.000 0.437 39 G N -0.520 108.247 108.800 -0.055 0.000 2.440 39 G HA2 -0.180 3.517 3.960 -0.439 0.000 0.218 39 G HA3 -0.180 3.517 3.960 -0.439 0.000 0.218 39 G C 1.310 176.176 174.900 -0.057 0.000 1.154 39 G CA 1.497 46.559 45.100 -0.062 0.000 0.767 39 G HN 0.318 nan 8.290 nan 0.000 0.552 40 V N 1.226 121.110 119.914 -0.050 0.000 2.244 40 V HA -0.162 3.695 4.120 -0.439 0.000 0.244 40 V C 2.497 178.567 176.094 -0.040 0.000 1.042 40 V CA 2.272 64.546 62.300 -0.043 0.000 1.006 40 V CB -0.556 31.245 31.823 -0.037 0.000 0.641 40 V HN 0.422 nan 8.190 nan 0.000 0.446 41 D N 0.223 120.600 120.400 -0.038 0.000 2.133 41 D HA -0.184 4.193 4.640 -0.439 0.000 0.195 41 D C 2.071 178.343 176.300 -0.047 0.000 0.997 41 D CA 1.696 55.676 54.000 -0.034 0.000 0.840 41 D CB -0.159 40.623 40.800 -0.031 0.000 0.947 41 D HN 0.382 nan 8.370 nan 0.000 0.452 42 A N 0.027 122.810 122.820 -0.062 0.000 1.858 42 A HA -0.112 3.945 4.320 -0.439 0.000 0.216 42 A C 2.474 179.996 177.584 -0.104 0.000 1.190 42 A CA 1.409 53.388 52.037 -0.097 0.000 0.617 42 A CB -0.979 17.967 19.000 -0.090 0.000 0.827 42 A HN 0.359 nan 8.150 nan 0.000 0.443 43 L N -0.047 121.132 121.223 -0.073 0.000 2.042 43 L HA -0.251 3.826 4.340 -0.439 0.000 0.210 43 L C 2.389 179.236 176.870 -0.038 0.000 1.076 43 L CA 1.370 56.175 54.840 -0.058 0.000 0.749 43 L CB -0.758 41.274 42.059 -0.045 0.000 0.893 43 L HN 0.373 nan 8.230 nan 0.000 0.432 44 N N 0.392 119.074 118.700 -0.030 0.000 2.043 44 N HA -0.184 4.293 4.740 -0.439 0.000 0.193 44 N C 1.754 177.270 175.510 0.009 0.000 1.037 44 N CA 1.382 54.427 53.050 -0.008 0.000 0.851 44 N CB -0.237 38.247 38.487 -0.006 0.000 1.027 44 N HN 0.373 nan 8.380 nan 0.000 0.422 45 K N 0.761 121.158 120.400 -0.005 0.000 2.097 45 K HA 0.005 4.061 4.320 -0.439 0.000 0.206 45 K C 2.134 178.784 176.600 0.084 0.000 1.049 45 K CA 0.594 56.906 56.287 0.041 0.000 0.933 45 K CB -0.287 32.206 32.500 -0.012 0.000 0.717 45 K HN 0.157 nan 8.250 nan 0.000 0.442 46 L N 1.312 122.499 121.223 -0.060 0.000 2.187 46 L HA -0.229 3.848 4.340 -0.439 0.000 0.213 46 L C 2.438 179.380 176.870 0.119 0.000 1.100 46 L CA 0.885 55.727 54.840 0.003 0.000 0.765 46 L CB -0.384 41.626 42.059 -0.081 0.000 0.904 46 L HN 0.201 nan 8.230 nan 0.000 0.437 47 Q N -0.125 119.718 119.800 0.073 0.000 2.119 47 Q HA -0.115 3.962 4.340 -0.439 0.000 0.201 47 Q C 2.442 178.490 176.000 0.080 0.000 0.972 47 Q CA 1.585 57.425 55.803 0.062 0.000 0.847 47 Q CB -0.563 28.196 28.738 0.035 0.000 0.903 47 Q HN 0.509 nan 8.270 nan 0.000 0.433 48 A N 0.544 123.430 122.820 0.109 0.000 2.186 48 A HA 0.177 4.233 4.320 -0.439 0.000 0.219 48 A C 1.169 178.798 177.584 0.075 0.000 1.159 48 A CA 1.208 53.299 52.037 0.090 0.000 0.680 48 A CB -0.925 18.141 19.000 0.110 0.000 0.787 48 A HN 0.447 nan 8.150 nan 0.000 0.467 49 G N -2.875 106.000 108.800 0.125 0.000 2.804 49 G HA2 0.266 3.963 3.960 -0.439 0.000 0.230 49 G HA3 0.266 3.963 3.960 -0.439 0.000 0.230 49 G C 1.198 176.086 174.900 -0.020 0.000 1.386 49 G CA 0.545 45.699 45.100 0.090 0.000 0.875 49 G HN 2.138 nan 8.290 nan 0.000 0.557 50 G N -2.642 106.132 108.800 -0.044 0.000 2.258 50 G HA2 -0.142 3.555 3.960 -0.439 0.000 0.233 50 G HA3 -0.142 3.555 3.960 -0.439 0.000 0.233 50 G C 0.604 175.390 174.900 -0.189 0.000 1.006 50 G CA 0.916 45.928 45.100 -0.147 0.000 0.620 50 G HN 1.701 nan 8.290 nan 0.000 0.511 51 Y N 1.034 121.337 120.300 0.006 0.000 2.511 51 Y HA 0.415 4.702 4.550 -0.438 0.000 0.332 51 Y C 1.681 177.560 175.900 -0.035 0.000 1.177 51 Y CA 1.250 59.347 58.100 -0.005 0.000 1.422 51 Y CB 1.458 39.918 38.460 -0.000 0.000 1.271 51 Y HN 0.169 nan 8.280 nan 0.000 0.550 52 G N 2.259 111.106 108.800 0.078 0.000 3.228 52 G HA2 0.194 3.891 3.960 -0.439 0.000 0.245 52 G HA3 0.194 3.891 3.960 -0.439 0.000 0.245 52 G C -0.882 173.987 174.900 -0.052 0.000 1.051 52 G CA 0.184 45.283 45.100 -0.001 0.000 0.809 52 G HN 0.423 nan 8.290 nan 0.000 0.531 53 F N -0.083 119.715 119.950 -0.255 0.000 2.672 53 F HA 0.545 4.806 4.527 -0.443 0.000 0.311 53 F C -1.564 174.129 175.800 -0.179 0.000 1.113 53 F CA -0.981 56.805 58.000 -0.357 0.000 0.996 53 F CB 1.955 40.372 39.000 -0.973 0.000 1.286 53 F HN -0.134 nan 8.300 nan 0.000 0.441 54 V N 6.014 125.978 119.914 0.084 0.000 2.531 54 V HA 0.542 4.399 4.120 -0.439 0.000 0.301 54 V C -0.544 175.712 176.094 0.270 0.000 1.034 54 V CA -0.647 61.737 62.300 0.140 0.000 0.865 54 V CB 1.988 33.796 31.823 -0.024 0.000 0.995 54 V HN 0.549 nan 8.190 nan 0.000 0.424 55 I N 3.688 124.432 120.570 0.289 0.000 2.389 55 I HA 0.550 4.457 4.170 -0.439 0.000 0.288 55 I C -0.150 176.073 176.117 0.176 0.000 0.999 55 I CA -0.087 61.369 61.300 0.261 0.000 1.129 55 I CB 1.907 40.068 38.000 0.268 0.000 1.288 55 I HN 0.617 nan 8.210 nan 0.000 0.444 56 S N 4.377 120.172 115.700 0.157 0.000 2.536 56 S HA 0.355 4.562 4.470 -0.439 0.000 0.287 56 S C -0.805 173.901 174.600 0.177 0.000 1.101 56 S CA -0.677 57.602 58.200 0.132 0.000 0.950 56 S CB 1.801 65.046 63.200 0.074 0.000 1.056 56 S HN 0.653 nan 8.310 nan 0.000 0.481 57 D N 2.205 122.706 120.400 0.169 0.000 2.384 57 D HA 0.150 4.527 4.640 -0.439 0.000 0.244 57 D C 0.821 177.275 176.300 0.257 0.000 1.251 57 D CA -0.340 53.793 54.000 0.222 0.000 0.961 57 D CB 0.378 41.293 40.800 0.192 0.000 1.116 57 D HN 0.656 nan 8.370 nan 0.000 0.484 58 W N 0.979 122.326 121.300 0.079 0.000 2.619 58 W HA 0.073 4.459 4.660 -0.456 0.000 0.309 58 W C -0.074 176.476 176.519 0.050 0.000 1.126 58 W CA 0.099 57.479 57.345 0.059 0.000 1.472 58 W CB -0.145 29.349 29.460 0.057 0.000 1.164 58 W HN 0.343 nan 8.180 nan 0.000 0.503 59 N N 1.246 120.107 118.700 0.267 0.000 2.406 59 N HA 0.225 4.702 4.740 -0.439 0.000 0.251 59 N C -0.637 174.923 175.510 0.083 0.000 1.069 59 N CA 0.432 53.560 53.050 0.129 0.000 0.947 59 N CB 0.888 39.495 38.487 0.201 0.000 1.111 59 N HN -0.128 nan 8.380 nan 0.000 0.497 60 M N 2.208 121.810 119.600 0.002 0.000 2.484 60 M HA 0.483 4.700 4.480 -0.439 0.000 0.289 60 M C -2.529 173.749 176.300 -0.036 0.000 1.206 60 M CA -1.866 53.427 55.300 -0.012 0.000 0.892 60 M CB 2.661 35.246 32.600 -0.024 0.000 1.712 60 M HN 0.268 nan 8.290 nan 0.000 0.462 61 P HA 0.328 nan 4.420 nan 0.000 0.276 61 P C -0.544 176.726 177.300 -0.048 0.000 1.252 61 P CA 0.061 63.135 63.100 -0.043 0.000 0.802 61 P CB 0.748 32.418 31.700 -0.049 0.000 1.035 62 N N -1.782 116.892 118.700 -0.043 0.000 2.356 62 N HA -0.222 4.255 4.740 -0.439 0.000 0.217 62 N C 0.278 175.758 175.510 -0.050 0.000 0.296 62 N CA 1.884 54.908 53.050 -0.043 0.000 4.166 62 N CB -1.169 37.293 38.487 -0.043 0.000 0.821 62 N HN 0.619 nan 8.380 nan 0.000 0.229 63 M N 1.795 121.359 119.600 -0.060 0.000 2.255 63 M HA 0.220 4.437 4.480 -0.439 0.000 0.275 63 M C -1.691 174.552 176.300 -0.094 0.000 1.050 63 M CA -0.611 54.644 55.300 -0.075 0.000 0.978 63 M CB 1.646 34.203 32.600 -0.070 0.000 1.761 63 M HN 0.242 nan 8.290 nan 0.000 0.479 64 D N 3.223 123.546 120.400 -0.129 0.000 2.411 64 D HA 0.406 4.783 4.640 -0.439 0.000 0.251 64 D C 1.118 177.277 176.300 -0.235 0.000 1.201 64 D CA 0.083 53.974 54.000 -0.182 0.000 0.996 64 D CB 0.621 41.280 40.800 -0.235 0.000 1.101 64 D HN 0.676 nan 8.370 nan 0.000 0.504 65 G N -0.277 108.347 108.800 -0.293 0.000 2.476 65 G HA2 -0.287 3.410 3.960 -0.439 0.000 0.218 65 G HA3 -0.287 3.410 3.960 -0.439 0.000 0.218 65 G C 1.319 176.004 174.900 -0.359 0.000 1.164 65 G CA 1.155 46.092 45.100 -0.272 0.000 0.768 65 G HN 0.463 nan 8.290 nan 0.000 0.560 66 L N 0.160 120.991 121.223 -0.653 0.000 2.046 66 L HA 0.050 4.127 4.340 -0.439 0.000 0.208 66 L C 2.603 179.317 176.870 -0.260 0.000 1.077 66 L CA 1.877 56.413 54.840 -0.506 0.000 0.747 66 L CB -0.316 41.343 42.059 -0.666 0.000 0.896 66 L HN 0.097 nan 8.230 nan 0.000 0.432 67 E N -0.523 119.533 120.200 -0.239 0.000 2.106 67 E HA -0.197 3.889 4.350 -0.439 0.000 0.192 67 E C 2.138 178.666 176.600 -0.120 0.000 0.984 67 E CA 1.283 57.593 56.400 -0.149 0.000 0.806 67 E CB -0.382 29.240 29.700 -0.131 0.000 0.750 67 E HN 0.450 nan 8.360 nan 0.000 0.458 68 L N 0.833 121.978 121.223 -0.130 0.000 2.046 68 L HA -0.141 3.935 4.340 -0.439 0.000 0.208 68 L C 2.328 179.148 176.870 -0.084 0.000 1.077 68 L CA 1.350 56.132 54.840 -0.097 0.000 0.747 68 L CB -0.770 41.235 42.059 -0.091 0.000 0.896 68 L HN 0.147 nan 8.230 nan 0.000 0.432 69 L N -0.089 121.080 121.223 -0.090 0.000 1.989 69 L HA -0.223 3.854 4.340 -0.439 0.000 0.211 69 L C 2.449 179.285 176.870 -0.058 0.000 1.071 69 L CA 1.988 56.790 54.840 -0.064 0.000 0.749 69 L CB -0.847 41.184 42.059 -0.048 0.000 0.890 69 L HN 0.264 nan 8.230 nan 0.000 0.431 70 K N -1.098 119.263 120.400 -0.064 0.000 2.103 70 K HA -0.138 3.919 4.320 -0.439 0.000 0.207 70 K C 1.881 178.453 176.600 -0.048 0.000 1.048 70 K CA 1.922 58.178 56.287 -0.051 0.000 0.930 70 K CB -0.418 32.049 32.500 -0.055 0.000 0.716 70 K HN 0.450 nan 8.250 nan 0.000 0.444 71 T N 1.537 116.057 114.554 -0.055 0.000 2.708 71 T HA -0.092 3.995 4.350 -0.439 0.000 0.266 71 T C 1.911 176.585 174.700 -0.044 0.000 1.037 71 T CA 1.125 63.196 62.100 -0.048 0.000 1.146 71 T CB -0.175 68.661 68.868 -0.053 0.000 0.865 71 T HN 0.121 nan 8.240 nan 0.000 0.435 72 I N 0.548 121.088 120.570 -0.050 0.000 2.179 72 I HA -0.161 3.746 4.170 -0.439 0.000 0.242 72 I C 2.814 178.905 176.117 -0.043 0.000 1.088 72 I CA 1.094 62.364 61.300 -0.049 0.000 1.357 72 I CB -0.238 37.727 38.000 -0.060 0.000 1.051 72 I HN 0.026 nan 8.210 nan 0.000 0.409 73 R N 0.759 121.234 120.500 -0.042 0.000 2.152 73 R HA -0.060 4.017 4.340 -0.439 0.000 0.232 73 R C 2.049 178.332 176.300 -0.029 0.000 1.117 73 R CA 1.407 57.485 56.100 -0.036 0.000 0.981 73 R CB -0.656 29.625 30.300 -0.032 0.000 0.870 73 R HN 0.379 nan 8.270 nan 0.000 0.451 74 A N 0.642 123.445 122.820 -0.029 0.000 2.218 74 A HA -0.028 4.029 4.320 -0.439 0.000 0.209 74 A C 0.547 178.118 177.584 -0.022 0.000 1.168 74 A CA -0.100 51.923 52.037 -0.024 0.000 0.804 74 A CB 0.014 18.999 19.000 -0.025 0.000 0.834 74 A HN 0.082 nan 8.150 nan 0.000 0.482 75 D N -0.299 120.087 120.400 -0.024 0.000 2.249 75 D HA 0.337 4.714 4.640 -0.439 0.000 0.246 75 D C 1.350 177.640 176.300 -0.017 0.000 1.114 75 D CA 0.430 54.418 54.000 -0.020 0.000 0.854 75 D CB 1.588 42.376 40.800 -0.021 0.000 1.132 75 D HN 0.047 nan 8.370 nan 0.000 0.461 76 G N 3.230 112.022 108.800 -0.013 0.000 2.469 76 G HA2 -0.276 3.421 3.960 -0.439 0.000 0.219 76 G HA3 -0.276 3.421 3.960 -0.439 0.000 0.219 76 G C 1.288 176.183 174.900 -0.010 0.000 1.150 76 G CA 1.035 46.129 45.100 -0.011 0.000 0.763 76 G HN 0.609 nan 8.290 nan 0.000 0.561 77 A N 0.313 123.129 122.820 -0.007 0.000 2.167 77 A HA 0.337 4.393 4.320 -0.439 0.000 0.214 77 A C 1.970 179.552 177.584 -0.005 0.000 1.151 77 A CA 1.516 53.551 52.037 -0.004 0.000 0.735 77 A CB -0.327 18.674 19.000 0.001 0.000 0.802 77 A HN 0.697 nan 8.150 nan 0.000 0.467 78 M N -2.591 117.002 119.600 -0.011 0.000 2.783 78 M HA 0.200 4.417 4.480 -0.439 0.000 0.443 78 M C 0.928 177.210 176.300 -0.031 0.000 1.265 78 M CA 0.588 55.878 55.300 -0.017 0.000 0.844 78 M CB -0.156 32.438 32.600 -0.012 0.000 1.596 78 M HN 0.153 nan 8.290 nan 0.000 0.546 79 S N 0.926 116.610 115.700 -0.027 0.000 2.465 79 S HA -0.009 4.197 4.470 -0.439 0.000 0.241 79 S C 1.490 176.066 174.600 -0.041 0.000 1.000 79 S CA 1.187 59.368 58.200 -0.032 0.000 0.964 79 S CB -0.330 62.856 63.200 -0.024 0.000 0.763 79 S HN 0.677 nan 8.310 nan 0.000 0.512 80 A N 0.107 122.901 122.820 -0.043 0.000 2.387 80 A HA 0.552 4.608 4.320 -0.439 0.000 0.234 80 A C 0.442 177.975 177.584 -0.084 0.000 1.253 80 A CA -0.546 51.460 52.037 -0.052 0.000 0.894 80 A CB -0.195 18.784 19.000 -0.036 0.000 0.963 80 A HN 0.441 nan 8.150 nan 0.000 0.508 81 L N 1.788 122.955 121.223 -0.093 0.000 2.559 81 L HA 0.233 4.310 4.340 -0.439 0.000 0.274 81 L C -2.395 174.333 176.870 -0.237 0.000 1.205 81 L CA -1.542 53.213 54.840 -0.141 0.000 0.907 81 L CB 0.104 42.099 42.059 -0.108 0.000 1.153 81 L HN 0.023 nan 8.230 nan 0.000 0.490 82 P HA 0.088 nan 4.420 nan 0.000 0.265 82 P C -1.286 175.631 177.300 -0.638 0.000 1.193 82 P CA 0.069 62.791 63.100 -0.630 0.000 0.765 82 P CB 0.612 31.579 31.700 -1.222 0.000 0.823 83 V N 4.697 124.379 119.914 -0.387 0.000 2.488 83 V HA 0.255 4.111 4.120 -0.439 0.000 0.293 83 V C -0.472 175.592 176.094 -0.051 0.000 1.027 83 V CA -0.628 61.560 62.300 -0.187 0.000 0.862 83 V CB 1.691 33.459 31.823 -0.091 0.000 1.008 83 V HN 0.334 nan 8.190 nan 0.000 0.428 84 L N 6.488 127.763 121.223 0.086 0.000 2.272 84 L HA 0.667 4.744 4.340 -0.439 0.000 0.289 84 L C -0.237 176.723 176.870 0.150 0.000 1.032 84 L CA -0.012 54.914 54.840 0.143 0.000 0.810 84 L CB 1.275 43.477 42.059 0.238 0.000 1.205 84 L HN 0.507 nan 8.230 nan 0.000 0.422 85 M N 5.625 125.327 119.600 0.169 0.000 2.180 85 M HA 0.355 4.572 4.480 -0.439 0.000 0.358 85 M C -0.582 175.859 176.300 0.235 0.000 1.233 85 M CA -0.312 55.135 55.300 0.246 0.000 1.114 85 M CB 1.200 34.008 32.600 0.346 0.000 1.594 85 M HN 0.303 nan 8.290 nan 0.000 0.467 86 V N 2.878 122.949 119.914 0.261 0.000 2.427 86 V HA 0.590 4.447 4.120 -0.439 0.000 0.286 86 V C 0.331 176.577 176.094 0.253 0.000 1.034 86 V CA -0.384 62.068 62.300 0.253 0.000 0.893 86 V CB 1.737 33.739 31.823 0.299 0.000 0.982 86 V HN 0.923 nan 8.190 nan 0.000 0.452 87 T N 2.635 117.299 114.554 0.183 0.000 2.906 87 T HA 0.600 4.687 4.350 -0.439 0.000 0.295 87 T C 0.879 175.618 174.700 0.065 0.000 1.075 87 T CA 0.378 62.519 62.100 0.068 0.000 1.005 87 T CB 1.973 70.772 68.868 -0.115 0.000 1.136 87 T HN 0.749 nan 8.240 nan 0.000 0.498 88 A N 1.796 124.625 122.820 0.015 0.000 2.016 88 A HA 0.259 4.316 4.320 -0.439 0.000 0.217 88 A C 0.554 178.137 177.584 -0.001 0.000 1.162 88 A CA 0.903 52.951 52.037 0.018 0.000 0.662 88 A CB -0.239 18.769 19.000 0.013 0.000 0.812 88 A HN 0.803 nan 8.150 nan 0.000 0.450 89 E N -2.547 117.629 120.200 -0.040 0.000 2.390 89 E HA 0.577 4.664 4.350 -0.439 0.000 0.280 89 E C -0.760 175.801 176.600 -0.066 0.000 0.992 89 E CA -0.594 55.786 56.400 -0.033 0.000 0.790 89 E CB 1.208 30.885 29.700 -0.039 0.000 1.248 89 E HN 0.134 nan 8.360 nan 0.000 0.447 90 A N 2.665 125.474 122.820 -0.018 0.000 3.030 90 A HA 0.096 4.153 4.320 -0.439 0.000 0.273 90 A C 0.118 177.623 177.584 -0.132 0.000 1.841 90 A CA 0.036 52.044 52.037 -0.049 0.000 1.479 90 A CB -0.640 18.394 19.000 0.056 0.000 1.048 90 A HN 0.436 nan 8.150 nan 0.000 0.612 91 K N 1.675 121.953 120.400 -0.204 0.000 2.285 91 K HA 0.137 4.194 4.320 -0.439 0.000 0.286 91 K C 1.294 177.761 176.600 -0.221 0.000 1.072 91 K CA -0.344 55.829 56.287 -0.190 0.000 0.913 91 K CB 0.586 32.966 32.500 -0.200 0.000 1.067 91 K HN 0.582 nan 8.250 nan 0.000 0.479 92 K N 3.493 123.801 120.400 -0.153 0.000 2.030 92 K HA -0.283 3.774 4.320 -0.439 0.000 0.222 92 K C 1.106 177.624 176.600 -0.138 0.000 1.056 92 K CA 2.429 58.635 56.287 -0.135 0.000 0.957 92 K CB 0.015 32.465 32.500 -0.083 0.000 0.727 92 K HN 0.745 nan 8.250 nan 0.000 0.452 93 E N 0.375 120.514 120.200 -0.103 0.000 2.204 93 E HA -0.194 3.893 4.350 -0.439 0.000 0.195 93 E C 1.428 177.984 176.600 -0.074 0.000 0.990 93 E CA 1.598 57.959 56.400 -0.065 0.000 0.821 93 E CB -0.670 29.016 29.700 -0.024 0.000 0.750 93 E HN 0.590 nan 8.360 nan 0.000 0.477 94 N N 0.450 119.037 118.700 -0.188 0.000 2.207 94 N HA -0.027 4.450 4.740 -0.439 0.000 0.182 94 N C 1.831 177.127 175.510 -0.356 0.000 1.020 94 N CA 0.565 53.414 53.050 -0.335 0.000 0.858 94 N CB 0.072 38.088 38.487 -0.786 0.000 0.991 94 N HN 0.025 nan 8.380 nan 0.000 0.427 95 I N 1.867 122.190 120.570 -0.413 0.000 2.099 95 I HA -0.245 3.661 4.170 -0.439 0.000 0.239 95 I C 2.235 178.225 176.117 -0.212 0.000 1.066 95 I CA 1.381 62.403 61.300 -0.464 0.000 1.324 95 I CB -1.200 36.475 38.000 -0.542 0.000 1.037 95 I HN 0.160 nan 8.210 nan 0.000 0.401 96 I N 1.086 121.571 120.570 -0.141 0.000 2.163 96 I HA -0.304 3.603 4.170 -0.439 0.000 0.243 96 I C 2.762 178.876 176.117 -0.005 0.000 1.085 96 I CA 1.563 62.828 61.300 -0.059 0.000 1.347 96 I CB -0.501 37.472 38.000 -0.045 0.000 1.044 96 I HN 0.171 nan 8.210 nan 0.000 0.408 97 A N 0.648 123.487 122.820 0.030 0.000 1.902 97 A HA -0.161 3.896 4.320 -0.439 0.000 0.217 97 A C 2.532 180.203 177.584 0.145 0.000 1.181 97 A CA 1.920 54.022 52.037 0.108 0.000 0.623 97 A CB -0.815 18.306 19.000 0.202 0.000 0.818 97 A HN 0.447 nan 8.150 nan 0.000 0.443 98 A N -0.267 122.665 122.820 0.187 0.000 1.898 98 A HA 0.228 4.285 4.320 -0.439 0.000 0.216 98 A C 2.496 180.142 177.584 0.102 0.000 1.181 98 A CA 1.910 54.072 52.037 0.209 0.000 0.620 98 A CB -0.973 18.184 19.000 0.261 0.000 0.819 98 A HN 0.990 nan 8.150 nan 0.000 0.442 99 A N -0.892 121.960 122.820 0.054 0.000 1.858 99 A HA -0.198 3.859 4.320 -0.439 0.000 0.216 99 A C 2.110 179.713 177.584 0.032 0.000 1.190 99 A CA 1.661 53.722 52.037 0.039 0.000 0.617 99 A CB -0.561 18.448 19.000 0.016 0.000 0.827 99 A HN 0.477 nan 8.150 nan 0.000 0.443 100 Q N -0.656 119.161 119.800 0.028 0.000 2.170 100 Q HA -0.079 3.998 4.340 -0.439 0.000 0.203 100 Q C 2.144 178.156 176.000 0.021 0.000 0.976 100 Q CA 1.408 57.224 55.803 0.021 0.000 0.858 100 Q CB -0.567 28.182 28.738 0.019 0.000 0.907 100 Q HN 0.670 nan 8.270 nan 0.000 0.433 101 A N -0.349 122.490 122.820 0.032 0.000 2.235 101 A HA 0.287 4.344 4.320 -0.439 0.000 0.208 101 A C 1.411 179.002 177.584 0.011 0.000 1.172 101 A CA 1.042 53.090 52.037 0.020 0.000 0.786 101 A CB -0.135 18.880 19.000 0.023 0.000 0.804 101 A HN 0.425 nan 8.150 nan 0.000 0.479 102 G N -2.142 106.668 108.800 0.016 0.000 2.134 102 G HA2 0.154 3.851 3.960 -0.439 0.000 0.209 102 G HA3 0.154 3.851 3.960 -0.439 0.000 0.209 102 G C 0.367 175.269 174.900 0.004 0.000 0.993 102 G CA 0.128 45.231 45.100 0.004 0.000 0.669 102 G HN 1.526 nan 8.290 nan 0.000 0.519 103 A N 0.278 123.116 122.820 0.031 0.000 2.498 103 A HA 0.658 4.715 4.320 -0.439 0.000 0.239 103 A C 1.607 179.202 177.584 0.019 0.000 1.068 103 A CA 1.177 53.237 52.037 0.038 0.000 0.766 103 A CB 0.370 19.431 19.000 0.102 0.000 1.003 103 A HN 1.046 nan 8.150 nan 0.000 0.497 104 S N 0.696 116.387 115.700 -0.016 0.000 2.481 104 S HA 0.344 4.551 4.470 -0.439 0.000 0.231 104 S C 0.956 175.561 174.600 0.010 0.000 0.996 104 S CA 0.794 58.975 58.200 -0.032 0.000 0.942 104 S CB -0.175 62.959 63.200 -0.109 0.000 0.768 104 S HN 1.605 nan 8.310 nan 0.000 0.520 105 G N 0.004 108.833 108.800 0.048 0.000 2.320 105 G HA2 0.490 4.187 3.960 -0.439 0.000 0.296 105 G HA3 0.490 4.187 3.960 -0.439 0.000 0.296 105 G C -2.024 172.964 174.900 0.147 0.000 1.306 105 G CA -0.732 44.412 45.100 0.073 0.000 0.836 105 G HN 0.316 nan 8.290 nan 0.000 0.517 106 Y N -1.975 118.310 120.300 -0.026 0.000 2.571 106 Y HA 0.845 5.129 4.550 -0.444 0.000 0.341 106 Y C -1.507 174.346 175.900 -0.078 0.000 1.076 106 Y CA -1.594 56.488 58.100 -0.030 0.000 1.029 106 Y CB 2.017 40.455 38.460 -0.038 0.000 1.308 106 Y HN 1.105 nan 8.280 nan 0.000 0.461 107 V N 3.412 123.218 119.914 -0.179 0.000 2.851 107 V HA 0.602 4.459 4.120 -0.439 0.000 0.307 107 V C -1.625 174.466 176.094 -0.005 0.000 1.129 107 V CA -0.770 61.337 62.300 -0.321 0.000 0.932 107 V CB 2.200 33.701 31.823 -0.537 0.000 1.024 107 V HN 0.864 nan 8.190 nan 0.000 0.426 108 V N 7.386 127.323 119.914 0.038 0.000 2.406 108 V HA 0.372 4.229 4.120 -0.439 0.000 0.272 108 V C 0.369 176.620 176.094 0.262 0.000 1.043 108 V CA -0.548 61.845 62.300 0.155 0.000 0.915 108 V CB 1.329 33.225 31.823 0.122 0.000 0.988 108 V HN 0.947 nan 8.190 nan 0.000 0.466 109 K N 7.070 127.629 120.400 0.265 0.000 2.185 109 K HA 0.551 4.608 4.320 -0.439 0.000 0.271 109 K C -2.505 174.140 176.600 0.075 0.000 1.013 109 K CA -1.322 55.086 56.287 0.202 0.000 0.943 109 K CB 0.700 33.258 32.500 0.097 0.000 0.998 109 K HN 0.423 nan 8.250 nan 0.000 0.468 110 P HA 0.235 nan 4.420 nan 0.000 0.281 110 P C -1.177 176.131 177.300 0.014 0.000 1.249 110 P CA -0.491 62.552 63.100 -0.095 0.000 0.810 110 P CB 0.418 32.053 31.700 -0.109 0.000 1.008 111 F N -1.945 117.996 119.950 -0.016 0.000 2.613 111 F HA 0.687 5.230 4.527 0.028 0.000 0.314 111 F C 0.072 175.859 175.800 -0.022 0.000 1.075 111 F CA -1.089 56.897 58.000 -0.023 0.000 0.945 111 F CB 0.807 39.788 39.000 -0.032 0.000 1.310 111 F HN 0.361 nan 8.300 nan 0.000 0.467 112 T N -1.439 113.254 114.554 0.230 0.000 2.912 112 T HA 0.617 4.704 4.350 -0.439 0.000 0.280 112 T C 1.003 175.820 174.700 0.194 0.000 0.989 112 T CA -0.193 61.984 62.100 0.128 0.000 0.995 112 T CB 1.457 70.371 68.868 0.077 0.000 1.077 112 T HN 1.078 nan 8.240 nan 0.000 0.531 113 A N 0.754 123.640 122.820 0.111 0.000 1.933 113 A HA 0.216 4.272 4.320 -0.439 0.000 0.218 113 A C 2.608 180.237 177.584 0.074 0.000 1.175 113 A CA 1.766 53.863 52.037 0.101 0.000 0.628 113 A CB -1.549 17.486 19.000 0.058 0.000 0.814 113 A HN 1.241 nan 8.150 nan 0.000 0.444 114 A N -0.922 121.931 122.820 0.056 0.000 1.883 114 A HA -0.121 3.936 4.320 -0.439 0.000 0.217 114 A C 2.321 179.915 177.584 0.017 0.000 1.186 114 A CA 2.373 54.429 52.037 0.033 0.000 0.624 114 A CB -1.326 17.689 19.000 0.024 0.000 0.822 114 A HN 0.414 nan 8.150 nan 0.000 0.444 115 T N -0.000 114.569 114.554 0.025 0.000 2.746 115 T HA -0.132 3.954 4.350 -0.439 0.000 0.267 115 T C 1.836 176.471 174.700 -0.109 0.000 1.039 115 T CA 1.505 63.586 62.100 -0.032 0.000 1.142 115 T CB -0.377 68.486 68.868 -0.008 0.000 0.866 115 T HN 0.325 nan 8.240 nan 0.000 0.444 116 L N 1.551 122.731 121.223 -0.072 0.000 2.042 116 L HA -0.060 4.017 4.340 -0.439 0.000 0.210 116 L C 2.424 179.224 176.870 -0.118 0.000 1.076 116 L CA 1.991 56.733 54.840 -0.162 0.000 0.749 116 L CB -0.681 41.380 42.059 0.004 0.000 0.893 116 L HN 0.322 nan 8.230 nan 0.000 0.432 117 E N -0.592 119.590 120.200 -0.030 0.000 2.077 117 E HA -0.268 3.819 4.350 -0.439 0.000 0.193 117 E C 1.959 178.549 176.600 -0.017 0.000 0.989 117 E CA 1.538 57.947 56.400 0.014 0.000 0.800 117 E CB -0.141 29.591 29.700 0.054 0.000 0.746 117 E HN 0.684 nan 8.360 nan 0.000 0.452 118 E N 0.055 120.230 120.200 -0.042 0.000 2.110 118 E HA -0.163 3.924 4.350 -0.439 0.000 0.193 118 E C 2.142 178.687 176.600 -0.092 0.000 0.988 118 E CA 0.876 57.247 56.400 -0.049 0.000 0.804 118 E CB 0.136 29.803 29.700 -0.055 0.000 0.745 118 E HN 0.092 nan 8.360 nan 0.000 0.458 119 K N 0.376 120.685 120.400 -0.151 0.000 2.025 119 K HA -0.108 3.948 4.320 -0.439 0.000 0.207 119 K C 2.116 178.597 176.600 -0.199 0.000 1.049 119 K CA 0.660 56.835 56.287 -0.187 0.000 0.933 119 K CB -0.349 31.993 32.500 -0.262 0.000 0.714 119 K HN 0.083 nan 8.250 nan 0.000 0.438 120 L N 2.222 123.282 121.223 -0.272 0.000 1.994 120 L HA -0.155 3.921 4.340 -0.439 0.000 0.208 120 L C 1.913 178.445 176.870 -0.563 0.000 1.071 120 L CA 1.595 56.108 54.840 -0.546 0.000 0.745 120 L CB -1.240 40.492 42.059 -0.545 0.000 0.892 120 L HN 0.176 nan 8.230 nan 0.000 0.431 121 N N -0.115 118.506 118.700 -0.131 0.000 2.094 121 N HA -0.247 4.230 4.740 -0.439 0.000 0.191 121 N C 1.887 177.442 175.510 0.076 0.000 1.023 121 N CA 1.309 54.431 53.050 0.120 0.000 0.857 121 N CB -0.199 38.366 38.487 0.130 0.000 1.013 121 N HN 0.276 nan 8.380 nan 0.000 0.426 122 K N 0.472 120.867 120.400 -0.010 0.000 2.057 122 K HA -0.013 4.044 4.320 -0.439 0.000 0.207 122 K C 1.668 178.276 176.600 0.014 0.000 1.049 122 K CA 0.813 57.104 56.287 0.006 0.000 0.931 122 K CB -0.073 32.413 32.500 -0.025 0.000 0.714 122 K HN -0.029 nan 8.250 nan 0.000 0.440 123 I N 0.582 121.125 120.570 -0.045 0.000 2.252 123 I HA -0.196 3.711 4.170 -0.439 0.000 0.245 123 I C 2.016 178.201 176.117 0.112 0.000 1.102 123 I CA 1.300 62.595 61.300 -0.008 0.000 1.385 123 I CB -1.209 36.784 38.000 -0.012 0.000 1.064 123 I HN 0.157 nan 8.210 nan 0.000 0.414 124 F N 1.037 121.071 119.950 0.140 0.000 2.134 124 F HA -0.207 4.061 4.527 -0.432 0.000 0.299 124 F C 2.636 178.483 175.800 0.079 0.000 1.097 124 F CA 0.898 58.973 58.000 0.124 0.000 1.264 124 F CB -0.312 38.770 39.000 0.135 0.000 1.001 124 F HN 0.140 nan 8.300 nan 0.000 0.479 125 E N 0.606 120.962 120.200 0.260 0.000 2.058 125 E HA -0.239 3.848 4.350 -0.439 0.000 0.194 125 E C 2.061 178.728 176.600 0.111 0.000 0.997 125 E CA 1.304 57.796 56.400 0.153 0.000 0.801 125 E CB -0.066 29.700 29.700 0.110 0.000 0.746 125 E HN 0.382 nan 8.360 nan 0.000 0.450 126 K N 0.069 120.527 120.400 0.098 0.000 2.148 126 K HA -0.067 3.990 4.320 -0.439 0.000 0.204 126 K C 1.746 178.386 176.600 0.068 0.000 1.050 126 K CA 0.761 57.088 56.287 0.066 0.000 0.942 126 K CB 0.080 32.607 32.500 0.046 0.000 0.724 126 K HN 0.138 nan 8.250 nan 0.000 0.446 127 L N -0.206 121.076 121.223 0.099 0.000 2.653 127 L HA 0.192 4.269 4.340 -0.439 0.000 0.231 127 L C 0.820 177.741 176.870 0.085 0.000 1.153 127 L CA -0.022 54.869 54.840 0.084 0.000 0.933 127 L CB 0.204 42.317 42.059 0.090 0.000 1.175 127 L HN 0.340 nan 8.230 nan 0.000 0.473 128 G N 0.545 109.399 108.800 0.091 0.000 2.203 128 G HA2 -0.322 3.375 3.960 -0.439 0.000 0.263 128 G HA3 -0.322 3.375 3.960 -0.439 0.000 0.263 128 G C 0.299 175.237 174.900 0.063 0.000 1.012 128 G CA 0.468 45.608 45.100 0.068 0.000 0.749 128 G HN 0.309 nan 8.290 nan 0.000 0.512 129 M N 0.000 119.662 119.600 0.103 0.000 2.572 129 M HA 0.000 4.217 4.480 -0.439 0.000 0.227 129 M CA 0.000 55.320 55.300 0.033 0.000 0.988 129 M CB 0.000 32.672 32.600 0.121 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411