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 2pmc_1_D DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGF DATA SEQUENCE GFIISDWNMP NMDGLELLKT IRADSAMSAL 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 0.000 177.525 177.584 -0.099 0.000 1.274 2 A CA 0.000 51.729 52.037 -0.513 0.000 0.836 2 A CB 0.000 18.519 19.000 -0.802 0.000 0.831 3 D N 1.973 122.384 120.400 0.019 0.000 2.371 3 D HA 0.215 4.855 4.640 -0.001 0.000 0.256 3 D C 0.907 177.336 176.300 0.214 0.000 1.193 3 D CA 0.295 54.344 54.000 0.082 0.000 0.881 3 D CB 0.917 41.767 40.800 0.084 0.000 1.143 3 D HN 0.300 nan 8.370 nan 0.000 0.473 4 K N 3.144 123.570 120.400 0.043 0.000 2.505 4 K HA 0.013 4.333 4.320 -0.001 0.000 0.192 4 K C 0.536 177.181 176.600 0.074 0.000 1.025 4 K CA 0.213 56.430 56.287 -0.118 0.000 1.086 4 K CB 0.507 32.770 32.500 -0.395 0.000 0.840 4 K HN 0.558 nan 8.250 nan 0.000 0.514 5 E N 0.420 120.708 120.200 0.147 0.000 2.473 5 E HA 0.045 4.395 4.350 -0.001 0.000 0.204 5 E C 0.226 176.954 176.600 0.213 0.000 0.994 5 E CA -0.275 56.212 56.400 0.146 0.000 0.945 5 E CB 0.265 30.009 29.700 0.073 0.000 0.990 5 E HN 0.102 nan 8.360 nan 0.000 0.493 6 L N 2.506 123.896 121.223 0.278 0.000 2.615 6 L HA -0.087 4.252 4.340 -0.001 0.000 0.284 6 L C 0.279 177.327 176.870 0.295 0.000 1.237 6 L CA 0.772 55.760 54.840 0.247 0.000 0.905 6 L CB 0.314 42.524 42.059 0.252 0.000 1.149 6 L HN -0.237 nan 8.230 nan 0.000 0.499 7 K N 4.401 124.905 120.400 0.174 0.000 2.349 7 K HA 0.253 4.573 4.320 -0.001 0.000 0.288 7 K C -1.022 175.746 176.600 0.279 0.000 1.058 7 K CA -0.084 56.328 56.287 0.208 0.000 0.953 7 K CB 0.291 32.786 32.500 -0.007 0.000 0.997 7 K HN 0.430 nan 8.250 nan 0.000 0.477 8 F N 4.223 124.323 119.950 0.250 0.000 2.421 8 F HA 0.367 4.893 4.527 -0.001 0.000 0.337 8 F C -0.196 175.770 175.800 0.276 0.000 1.105 8 F CA -0.772 57.365 58.000 0.227 0.000 1.049 8 F CB 1.191 40.243 39.000 0.087 0.000 1.139 8 F HN 0.327 nan 8.300 nan 0.000 0.479 9 L N 4.830 126.244 121.223 0.318 0.000 2.366 9 L HA 0.500 4.839 4.340 -0.001 0.000 0.266 9 L C -1.146 175.797 176.870 0.122 0.000 1.010 9 L CA -0.365 54.555 54.840 0.133 0.000 0.879 9 L CB 0.804 42.708 42.059 -0.259 0.000 1.228 9 L HN 0.314 nan 8.230 nan 0.000 0.439 10 V N 5.495 125.504 119.914 0.158 0.000 2.439 10 V HA 0.196 4.315 4.120 -0.001 0.000 0.271 10 V C 0.052 176.185 176.094 0.065 0.000 1.040 10 V CA -0.221 62.154 62.300 0.125 0.000 1.002 10 V CB 1.019 32.914 31.823 0.120 0.000 1.000 10 V HN 0.430 nan 8.190 nan 0.000 0.477 11 V N 4.944 124.883 119.914 0.042 0.000 2.384 11 V HA 0.622 4.742 4.120 -0.001 0.000 0.287 11 V C -0.267 175.834 176.094 0.013 0.000 1.020 11 V CA -0.415 61.889 62.300 0.008 0.000 0.850 11 V CB 1.606 33.411 31.823 -0.030 0.000 0.987 11 V HN 0.933 nan 8.190 nan 0.000 0.436 12 D N 2.887 123.295 120.400 0.014 0.000 2.836 12 D HA 0.094 4.733 4.640 -0.001 0.000 0.215 12 D C -0.102 176.217 176.300 0.030 0.000 1.255 12 D CA -0.281 53.720 54.000 0.002 0.000 0.822 12 D CB 2.610 43.420 40.800 0.017 0.000 1.656 12 D HN 0.670 nan 8.370 nan 0.000 0.511 13 D N 1.500 121.900 120.400 0.001 0.000 2.371 13 D HA -0.076 4.563 4.640 -0.001 0.000 0.221 13 D C 0.202 176.710 176.300 0.347 0.000 0.986 13 D CA 0.325 54.382 54.000 0.095 0.000 0.899 13 D CB -0.014 40.811 40.800 0.042 0.000 0.902 13 D HN 0.055 nan 8.370 nan 0.000 0.530 14 F N 1.665 121.619 119.950 0.007 0.000 2.427 14 F HA 0.209 4.736 4.527 -0.001 0.000 0.346 14 F C 1.830 177.630 175.800 0.001 0.000 1.120 14 F CA -2.209 55.793 58.000 0.002 0.000 1.033 14 F CB 1.760 40.760 39.000 -0.000 0.000 1.126 14 F HN -0.133 nan 8.300 nan 0.000 0.462 15 S N 0.751 116.541 115.700 0.150 0.000 2.423 15 S HA -0.144 4.325 4.470 -0.001 0.000 0.231 15 S C 1.643 176.284 174.600 0.069 0.000 1.014 15 S CA 1.682 59.931 58.200 0.081 0.000 0.965 15 S CB -0.498 62.724 63.200 0.036 0.000 0.785 15 S HN 0.632 nan 8.310 nan 0.000 0.495 16 T N 1.869 116.465 114.554 0.069 0.000 2.737 16 T HA 0.058 4.407 4.350 -0.001 0.000 0.265 16 T C 1.714 176.449 174.700 0.058 0.000 1.038 16 T CA 1.655 63.780 62.100 0.041 0.000 1.144 16 T CB -0.380 68.492 68.868 0.007 0.000 0.866 16 T HN 0.399 nan 8.240 nan 0.000 0.434 17 M N 1.074 120.746 119.600 0.120 0.000 2.132 17 M HA 0.056 4.535 4.480 -0.001 0.000 0.263 17 M C 2.155 178.476 176.300 0.035 0.000 1.065 17 M CA 1.384 56.723 55.300 0.066 0.000 1.122 17 M CB -0.231 32.423 32.600 0.090 0.000 1.365 17 M HN -0.007 nan 8.290 nan 0.000 0.411 18 R N -0.691 119.849 120.500 0.066 0.000 2.096 18 R HA -0.211 4.129 4.340 -0.001 0.000 0.240 18 R C 2.473 178.795 176.300 0.037 0.000 1.139 18 R CA 1.859 57.992 56.100 0.055 0.000 0.952 18 R CB -0.701 29.637 30.300 0.064 0.000 0.854 18 R HN 0.436 nan 8.270 nan 0.000 0.436 19 R N 1.143 121.660 120.500 0.028 0.000 2.066 19 R HA -0.089 4.250 4.340 -0.001 0.000 0.232 19 R C 2.268 178.564 176.300 -0.006 0.000 1.131 19 R CA 1.304 57.413 56.100 0.013 0.000 0.955 19 R CB -0.301 30.004 30.300 0.010 0.000 0.851 19 R HN 0.225 nan 8.270 nan 0.000 0.432 20 I N 0.771 121.326 120.570 -0.024 0.000 2.163 20 I HA -0.294 3.876 4.170 -0.001 0.000 0.243 20 I C 2.323 178.395 176.117 -0.076 0.000 1.085 20 I CA 1.304 62.565 61.300 -0.064 0.000 1.347 20 I CB -0.158 37.780 38.000 -0.104 0.000 1.044 20 I HN 0.037 nan 8.210 nan 0.000 0.408 21 V N 0.393 120.272 119.914 -0.057 0.000 2.343 21 V HA -0.280 3.839 4.120 -0.001 0.000 0.247 21 V C 2.554 178.652 176.094 0.007 0.000 1.051 21 V CA 1.764 64.061 62.300 -0.004 0.000 1.036 21 V CB -0.857 31.009 31.823 0.071 0.000 0.654 21 V HN 0.388 nan 8.190 nan 0.000 0.451 22 R N 0.426 120.930 120.500 0.008 0.000 2.096 22 R HA -0.227 4.112 4.340 -0.001 0.000 0.240 22 R C 2.309 178.603 176.300 -0.011 0.000 1.139 22 R CA 2.218 58.320 56.100 0.004 0.000 0.952 22 R CB -0.314 29.998 30.300 0.020 0.000 0.854 22 R HN 0.543 nan 8.270 nan 0.000 0.436 23 N N 0.476 119.170 118.700 -0.011 0.000 2.104 23 N HA -0.171 4.568 4.740 -0.001 0.000 0.190 23 N C 1.766 177.270 175.510 -0.010 0.000 1.024 23 N CA 1.290 54.333 53.050 -0.012 0.000 0.853 23 N CB -0.284 38.193 38.487 -0.017 0.000 1.008 23 N HN 0.240 nan 8.380 nan 0.000 0.424 24 L N 0.127 121.346 121.223 -0.007 0.000 2.141 24 L HA -0.049 4.290 4.340 -0.001 0.000 0.209 24 L C 2.056 178.931 176.870 0.009 0.000 1.094 24 L CA 0.645 55.496 54.840 0.018 0.000 0.763 24 L CB -0.324 41.771 42.059 0.060 0.000 0.908 24 L HN 0.126 nan 8.230 nan 0.000 0.437 25 L N -0.333 120.865 121.223 -0.042 0.000 2.109 25 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 25 L C 2.658 179.520 176.870 -0.014 0.000 1.086 25 L CA 1.079 55.856 54.840 -0.104 0.000 0.760 25 L CB -0.449 41.413 42.059 -0.328 0.000 0.910 25 L HN 0.215 nan 8.230 nan 0.000 0.437 26 K N 0.639 121.026 120.400 -0.021 0.000 2.097 26 K HA -0.245 4.074 4.320 -0.001 0.000 0.206 26 K C 1.970 178.563 176.600 -0.011 0.000 1.049 26 K CA 1.480 57.759 56.287 -0.013 0.000 0.933 26 K CB 0.033 32.527 32.500 -0.010 0.000 0.717 26 K HN 0.236 nan 8.250 nan 0.000 0.442 27 E N 0.069 120.269 120.200 -0.000 0.000 2.418 27 E HA -0.095 4.254 4.350 -0.001 0.000 0.197 27 E C 1.088 177.698 176.600 0.017 0.000 1.026 27 E CA 0.491 56.895 56.400 0.006 0.000 0.862 27 E CB 0.212 29.920 29.700 0.014 0.000 0.799 27 E HN 0.353 nan 8.360 nan 0.000 0.518 28 L N -1.598 119.650 121.223 0.043 0.000 2.766 28 L HA 0.334 4.673 4.340 -0.001 0.000 0.242 28 L C 1.309 178.140 176.870 -0.065 0.000 1.136 28 L CA 0.348 55.238 54.840 0.083 0.000 0.933 28 L CB 0.973 43.174 42.059 0.237 0.000 1.241 28 L HN 0.303 nan 8.230 nan 0.000 0.522 29 G N 0.216 108.948 108.800 -0.113 0.000 2.313 29 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.215 29 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.215 29 G C 0.194 174.926 174.900 -0.281 0.000 1.023 29 G CA -0.456 44.484 45.100 -0.267 0.000 0.626 29 G HN 0.157 nan 8.290 nan 0.000 0.503 30 F N 3.172 123.051 119.950 -0.119 0.000 2.650 30 F HA 0.299 4.825 4.527 -0.001 0.000 0.338 30 F C 1.502 177.239 175.800 -0.104 0.000 1.311 30 F CA -0.043 57.890 58.000 -0.113 0.000 1.106 30 F CB -0.030 38.795 39.000 -0.291 0.000 1.500 30 F HN 0.051 nan 8.300 nan 0.000 0.670 31 N N 1.022 119.760 118.700 0.063 0.000 2.494 31 N HA -0.123 4.616 4.740 -0.001 0.000 0.182 31 N C 0.320 175.884 175.510 0.090 0.000 1.076 31 N CA 0.325 53.405 53.050 0.050 0.000 0.908 31 N CB -0.022 38.476 38.487 0.018 0.000 0.967 31 N HN 0.373 nan 8.380 nan 0.000 0.449 32 N N 1.471 120.262 118.700 0.151 0.000 2.508 32 N HA 0.113 4.853 4.740 -0.001 0.000 0.253 32 N C -1.135 174.523 175.510 0.246 0.000 1.145 32 N CA 0.196 53.353 53.050 0.179 0.000 0.973 32 N CB 0.381 38.986 38.487 0.198 0.000 1.305 32 N HN -0.184 nan 8.380 nan 0.000 0.506 33 V N 1.903 121.933 119.914 0.193 0.000 2.876 33 V HA 0.491 4.610 4.120 -0.001 0.000 0.312 33 V C -0.131 176.095 176.094 0.221 0.000 1.085 33 V CA -0.874 61.563 62.300 0.229 0.000 0.945 33 V CB 2.703 34.612 31.823 0.144 0.000 1.017 33 V HN 0.358 nan 8.190 nan 0.000 0.428 34 E N 1.612 121.979 120.200 0.279 0.000 2.369 34 E HA 0.609 4.958 4.350 -0.001 0.000 0.270 34 E C -1.262 175.440 176.600 0.169 0.000 0.909 34 E CA -0.693 55.859 56.400 0.253 0.000 0.775 34 E CB 3.207 33.167 29.700 0.434 0.000 1.270 34 E HN 0.715 nan 8.360 nan 0.000 0.445 35 E N 0.079 120.350 120.200 0.118 0.000 2.256 35 E HA 0.747 5.097 4.350 -0.001 0.000 0.267 35 E C -1.271 175.355 176.600 0.043 0.000 0.892 35 E CA -0.931 55.513 56.400 0.074 0.000 0.775 35 E CB 2.342 32.084 29.700 0.069 0.000 1.207 35 E HN 0.476 nan 8.360 nan 0.000 0.420 36 A N 1.369 124.202 122.820 0.021 0.000 2.549 36 A HA 0.298 4.617 4.320 -0.001 0.000 0.297 36 A C -0.100 177.489 177.584 0.008 0.000 1.061 36 A CA -0.669 51.369 52.037 0.001 0.000 0.690 36 A CB 1.150 20.125 19.000 -0.041 0.000 1.287 36 A HN 0.823 nan 8.150 nan 0.000 0.402 37 E N 0.345 120.551 120.200 0.010 0.000 2.476 37 E HA 0.285 4.634 4.350 -0.001 0.000 0.199 37 E C -0.163 176.440 176.600 0.005 0.000 1.021 37 E CA 0.711 57.124 56.400 0.023 0.000 0.907 37 E CB 0.035 29.758 29.700 0.039 0.000 0.974 37 E HN 0.735 nan 8.360 nan 0.000 0.489 38 D N -2.192 118.198 120.400 -0.017 0.000 2.792 38 D HA 0.178 4.817 4.640 -0.001 0.000 0.335 38 D C 0.880 177.147 176.300 -0.055 0.000 1.353 38 D CA -0.350 53.627 54.000 -0.038 0.000 0.839 38 D CB 0.042 40.823 40.800 -0.031 0.000 1.396 38 D HN -0.140 nan 8.370 nan 0.000 0.479 39 G N -0.613 108.145 108.800 -0.071 0.000 2.440 39 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.218 39 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.218 39 G C 1.337 176.196 174.900 -0.067 0.000 1.154 39 G CA 1.561 46.612 45.100 -0.082 0.000 0.767 39 G HN 0.374 nan 8.290 nan 0.000 0.552 40 V N 1.156 121.039 119.914 -0.052 0.000 2.358 40 V HA -0.139 3.980 4.120 -0.001 0.000 0.246 40 V C 2.449 178.522 176.094 -0.035 0.000 1.047 40 V CA 2.080 64.356 62.300 -0.040 0.000 1.035 40 V CB -0.513 31.293 31.823 -0.029 0.000 0.658 40 V HN 0.330 nan 8.190 nan 0.000 0.452 41 D N 0.602 120.982 120.400 -0.032 0.000 2.097 41 D HA -0.129 4.510 4.640 -0.001 0.000 0.195 41 D C 2.147 178.420 176.300 -0.044 0.000 0.989 41 D CA 1.704 55.689 54.000 -0.025 0.000 0.827 41 D CB -0.160 40.631 40.800 -0.014 0.000 0.966 41 D HN 0.353 nan 8.370 nan 0.000 0.456 42 A N 0.464 123.242 122.820 -0.070 0.000 1.851 42 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 42 A C 2.546 180.053 177.584 -0.129 0.000 1.195 42 A CA 1.428 53.392 52.037 -0.122 0.000 0.622 42 A CB -1.116 17.806 19.000 -0.130 0.000 0.831 42 A HN 0.363 nan 8.150 nan 0.000 0.444 43 L N -0.208 120.960 121.223 -0.092 0.000 2.187 43 L HA -0.220 4.119 4.340 -0.001 0.000 0.213 43 L C 1.998 178.845 176.870 -0.038 0.000 1.100 43 L CA 1.125 55.924 54.840 -0.069 0.000 0.765 43 L CB -0.574 41.452 42.059 -0.055 0.000 0.904 43 L HN 0.371 nan 8.230 nan 0.000 0.437 44 N N -0.143 118.540 118.700 -0.028 0.000 2.381 44 N HA -0.131 4.608 4.740 -0.001 0.000 0.182 44 N C 1.620 177.145 175.510 0.026 0.000 1.025 44 N CA 1.026 54.076 53.050 0.000 0.000 0.888 44 N CB 0.065 38.554 38.487 0.003 0.000 0.965 44 N HN 0.327 nan 8.380 nan 0.000 0.438 45 K N -0.474 119.932 120.400 0.010 0.000 2.313 45 K HA 0.275 4.595 4.320 -0.001 0.000 0.197 45 K C 1.592 178.304 176.600 0.186 0.000 1.061 45 K CA 0.071 56.413 56.287 0.093 0.000 0.980 45 K CB 0.334 32.862 32.500 0.046 0.000 0.888 45 K HN 0.025 nan 8.250 nan 0.000 0.502 46 L N 1.074 122.289 121.223 -0.013 0.000 2.291 46 L HA -0.125 4.214 4.340 -0.001 0.000 0.214 46 L C 1.886 178.848 176.870 0.154 0.000 1.120 46 L CA 1.042 55.915 54.840 0.055 0.000 0.799 46 L CB -0.316 41.686 42.059 -0.096 0.000 0.925 46 L HN 0.197 nan 8.230 nan 0.000 0.446 47 Q N 0.178 120.035 119.800 0.095 0.000 2.364 47 Q HA -0.085 4.254 4.340 -0.001 0.000 0.207 47 Q C 2.184 178.239 176.000 0.092 0.000 0.970 47 Q CA 1.104 56.952 55.803 0.074 0.000 0.888 47 Q CB -0.111 28.654 28.738 0.044 0.000 0.951 47 Q HN 0.541 nan 8.270 nan 0.000 0.469 48 A N 0.589 123.494 122.820 0.142 0.000 2.238 48 A HA 0.333 4.652 4.320 -0.001 0.000 0.208 48 A C 1.139 178.766 177.584 0.073 0.000 1.177 48 A CA 0.682 52.783 52.037 0.106 0.000 0.804 48 A CB -0.532 18.541 19.000 0.122 0.000 0.823 48 A HN 0.395 nan 8.150 nan 0.000 0.482 49 G N -1.772 107.109 108.800 0.135 0.000 2.645 49 G HA2 0.201 4.160 3.960 -0.001 0.000 0.246 49 G HA3 0.201 4.160 3.960 -0.001 0.000 0.246 49 G C 1.310 176.177 174.900 -0.055 0.000 1.322 49 G CA 0.674 45.823 45.100 0.082 0.000 0.898 49 G HN 2.054 nan 8.290 nan 0.000 0.573 50 G N -1.791 106.966 108.800 -0.071 0.000 2.609 50 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.235 50 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.235 50 G C 0.847 175.668 174.900 -0.131 0.000 1.177 50 G CA 1.058 46.063 45.100 -0.160 0.000 0.707 50 G HN 1.634 nan 8.290 nan 0.000 0.513 51 F N 1.580 121.541 119.950 0.018 0.000 2.607 51 F HA 0.398 4.924 4.527 -0.001 0.000 0.374 51 F C 1.653 177.446 175.800 -0.012 0.000 1.104 51 F CA 1.236 59.242 58.000 0.010 0.000 1.296 51 F CB 1.113 40.116 39.000 0.005 0.000 1.085 51 F HN 0.250 nan 8.300 nan 0.000 0.584 52 G N 2.781 111.684 108.800 0.171 0.000 4.008 52 G HA2 0.258 4.217 3.960 -0.001 0.000 0.278 52 G HA3 0.258 4.217 3.960 -0.001 0.000 0.278 52 G C -1.094 173.811 174.900 0.008 0.000 1.021 52 G CA 0.055 45.194 45.100 0.066 0.000 0.833 52 G HN 0.437 nan 8.290 nan 0.000 0.454 53 F N 1.630 121.450 119.950 -0.217 0.000 2.767 53 F HA 0.432 4.959 4.527 -0.001 0.000 0.341 53 F C -1.412 174.214 175.800 -0.290 0.000 1.192 53 F CA -1.488 56.275 58.000 -0.396 0.000 1.127 53 F CB 1.203 39.650 39.000 -0.922 0.000 1.388 53 F HN -0.167 nan 8.300 nan 0.000 0.574 54 I N 6.224 126.781 120.570 -0.023 0.000 2.437 54 I HA 0.498 4.667 4.170 -0.001 0.000 0.298 54 I C -0.180 176.049 176.117 0.186 0.000 0.984 54 I CA -0.791 60.534 61.300 0.041 0.000 1.214 54 I CB 1.524 39.474 38.000 -0.083 0.000 1.365 54 I HN 0.428 nan 8.210 nan 0.000 0.469 55 I N 3.569 124.251 120.570 0.186 0.000 2.447 55 I HA 0.329 4.498 4.170 -0.001 0.000 0.287 55 I C -0.050 176.120 176.117 0.089 0.000 1.023 55 I CA -0.178 61.221 61.300 0.166 0.000 1.083 55 I CB 1.977 40.108 38.000 0.218 0.000 1.245 55 I HN 0.525 nan 8.210 nan 0.000 0.434 56 S N 3.750 119.483 115.700 0.055 0.000 2.536 56 S HA 0.377 4.846 4.470 -0.001 0.000 0.287 56 S C -1.054 173.568 174.600 0.036 0.000 1.101 56 S CA -0.631 57.583 58.200 0.023 0.000 0.950 56 S CB 1.620 64.809 63.200 -0.019 0.000 1.056 56 S HN 0.627 nan 8.310 nan 0.000 0.481 57 D N 2.396 122.805 120.400 0.016 0.000 2.372 57 D HA 0.105 4.744 4.640 -0.001 0.000 0.243 57 D C 0.805 177.135 176.300 0.050 0.000 1.121 57 D CA -0.279 53.732 54.000 0.020 0.000 0.898 57 D CB 0.438 41.212 40.800 -0.044 0.000 1.202 57 D HN 0.642 nan 8.370 nan 0.000 0.428 58 W N 3.575 124.827 121.300 -0.079 0.000 2.474 58 W HA -0.002 4.658 4.660 -0.001 0.000 0.319 58 W C -0.083 176.401 176.519 -0.058 0.000 1.165 58 W CA 0.349 57.662 57.345 -0.053 0.000 1.356 58 W CB -0.113 29.326 29.460 -0.034 0.000 1.172 58 W HN 0.348 nan 8.180 nan 0.000 0.478 59 N N 2.073 120.880 118.700 0.178 0.000 2.402 59 N HA 0.125 4.864 4.740 -0.001 0.000 0.259 59 N C -0.480 174.995 175.510 -0.058 0.000 1.167 59 N CA 0.732 53.819 53.050 0.062 0.000 0.949 59 N CB 0.491 39.035 38.487 0.095 0.000 1.212 59 N HN 0.066 nan 8.380 nan 0.000 0.493 60 M N 2.349 121.899 119.600 -0.084 0.000 2.518 60 M HA 0.425 4.905 4.480 -0.001 0.000 0.300 60 M C -2.376 173.896 176.300 -0.047 0.000 1.175 60 M CA -1.848 53.409 55.300 -0.072 0.000 0.890 60 M CB 2.775 35.325 32.600 -0.084 0.000 1.710 60 M HN 0.152 nan 8.290 nan 0.000 0.453 61 P HA 0.255 nan 4.420 nan 0.000 0.274 61 P C -0.528 176.759 177.300 -0.021 0.000 1.246 61 P CA 0.079 63.175 63.100 -0.007 0.000 0.795 61 P CB 0.555 32.266 31.700 0.018 0.000 1.006 62 N N -1.678 117.011 118.700 -0.019 0.000 3.078 62 N HA -0.250 4.489 4.740 -0.001 0.000 0.221 62 N C 0.310 175.794 175.510 -0.043 0.000 0.163 62 N CA 1.834 54.869 53.050 -0.025 0.000 3.866 62 N CB -1.336 37.139 38.487 -0.020 0.000 1.005 62 N HN 0.589 nan 8.380 nan 0.000 0.246 63 M N 2.170 121.735 119.600 -0.059 0.000 2.213 63 M HA 0.213 4.693 4.480 -0.001 0.000 0.286 63 M C -1.607 174.621 176.300 -0.121 0.000 1.008 63 M CA -0.547 54.701 55.300 -0.086 0.000 0.937 63 M CB 1.464 34.016 32.600 -0.080 0.000 1.600 63 M HN 0.306 nan 8.290 nan 0.000 0.450 64 D N 2.689 122.987 120.400 -0.169 0.000 2.329 64 D HA 0.407 5.046 4.640 -0.001 0.000 0.246 64 D C 1.256 177.361 176.300 -0.325 0.000 1.111 64 D CA -0.329 53.516 54.000 -0.259 0.000 0.941 64 D CB 0.912 41.508 40.800 -0.340 0.000 1.169 64 D HN 0.642 nan 8.370 nan 0.000 0.441 65 G N 0.429 109.002 108.800 -0.378 0.000 2.469 65 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.220 65 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.220 65 G C 1.223 175.879 174.900 -0.407 0.000 1.136 65 G CA 1.062 45.965 45.100 -0.328 0.000 0.759 65 G HN 0.517 nan 8.290 nan 0.000 0.562 66 L N 0.711 121.494 121.223 -0.732 0.000 1.970 66 L HA -0.027 4.313 4.340 -0.001 0.000 0.212 66 L C 2.644 179.329 176.870 -0.308 0.000 1.071 66 L CA 2.789 57.275 54.840 -0.589 0.000 0.751 66 L CB -0.714 40.862 42.059 -0.805 0.000 0.889 66 L HN 0.293 nan 8.230 nan 0.000 0.432 67 E N -0.762 119.264 120.200 -0.290 0.000 2.273 67 E HA -0.261 4.088 4.350 -0.001 0.000 0.198 67 E C 1.862 178.373 176.600 -0.148 0.000 1.002 67 E CA 1.718 58.011 56.400 -0.180 0.000 0.828 67 E CB -0.364 29.240 29.700 -0.160 0.000 0.747 67 E HN 0.552 nan 8.360 nan 0.000 0.491 68 L N -0.618 120.503 121.223 -0.171 0.000 2.121 68 L HA 0.098 4.438 4.340 -0.001 0.000 0.200 68 L C 2.099 178.900 176.870 -0.115 0.000 1.077 68 L CA 1.393 56.153 54.840 -0.132 0.000 0.766 68 L CB -0.917 41.061 42.059 -0.135 0.000 0.931 68 L HN 0.308 nan 8.230 nan 0.000 0.452 69 L N 0.140 121.289 121.223 -0.122 0.000 2.081 69 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 69 L C 2.367 179.190 176.870 -0.077 0.000 1.080 69 L CA 1.917 56.702 54.840 -0.092 0.000 0.754 69 L CB -0.820 41.196 42.059 -0.072 0.000 0.893 69 L HN 0.300 nan 8.230 nan 0.000 0.433 70 K N -0.956 119.396 120.400 -0.081 0.000 2.032 70 K HA -0.155 4.164 4.320 -0.001 0.000 0.209 70 K C 1.911 178.476 176.600 -0.059 0.000 1.048 70 K CA 2.090 58.339 56.287 -0.063 0.000 0.927 70 K CB -0.639 31.823 32.500 -0.065 0.000 0.712 70 K HN 0.448 nan 8.250 nan 0.000 0.441 71 T N 2.002 116.516 114.554 -0.067 0.000 2.720 71 T HA -0.130 4.220 4.350 -0.001 0.000 0.268 71 T C 1.991 176.658 174.700 -0.054 0.000 1.037 71 T CA 1.211 63.276 62.100 -0.057 0.000 1.144 71 T CB -0.230 68.601 68.868 -0.062 0.000 0.864 71 T HN 0.145 nan 8.240 nan 0.000 0.444 72 I N 0.507 121.038 120.570 -0.064 0.000 2.142 72 I HA -0.179 3.990 4.170 -0.001 0.000 0.240 72 I C 2.924 179.008 176.117 -0.055 0.000 1.078 72 I CA 1.178 62.439 61.300 -0.064 0.000 1.343 72 I CB -0.305 37.647 38.000 -0.081 0.000 1.046 72 I HN 0.066 nan 8.210 nan 0.000 0.405 73 R N 0.891 121.358 120.500 -0.056 0.000 2.091 73 R HA -0.124 4.215 4.340 -0.001 0.000 0.238 73 R C 2.085 178.362 176.300 -0.038 0.000 1.136 73 R CA 1.688 57.759 56.100 -0.047 0.000 0.959 73 R CB -0.774 29.500 30.300 -0.044 0.000 0.856 73 R HN 0.396 nan 8.270 nan 0.000 0.437 74 A N 0.733 123.531 122.820 -0.036 0.000 2.251 74 A HA -0.032 4.287 4.320 -0.001 0.000 0.209 74 A C 0.199 177.767 177.584 -0.027 0.000 1.187 74 A CA -0.152 51.868 52.037 -0.029 0.000 0.823 74 A CB -0.162 18.820 19.000 -0.029 0.000 0.846 74 A HN 0.191 nan 8.150 nan 0.000 0.486 75 D N -0.278 120.105 120.400 -0.030 0.000 2.348 75 D HA 0.278 4.918 4.640 -0.001 0.000 0.253 75 D C 1.617 177.905 176.300 -0.019 0.000 1.161 75 D CA 0.664 54.650 54.000 -0.024 0.000 0.876 75 D CB 1.037 41.821 40.800 -0.026 0.000 1.160 75 D HN 0.240 nan 8.370 nan 0.000 0.459 76 S N 3.191 118.883 115.700 -0.014 0.000 2.369 76 S HA -0.319 4.150 4.470 -0.001 0.000 0.225 76 S C 2.005 176.600 174.600 -0.009 0.000 1.043 76 S CA 1.064 59.257 58.200 -0.011 0.000 1.074 76 S CB -0.614 62.581 63.200 -0.007 0.000 0.962 76 S HN 0.542 nan 8.310 nan 0.000 0.433 77 A N 1.198 124.015 122.820 -0.006 0.000 2.067 77 A HA 0.376 4.695 4.320 -0.001 0.000 0.217 77 A C 1.774 179.356 177.584 -0.003 0.000 1.156 77 A CA 0.877 52.913 52.037 -0.001 0.000 0.683 77 A CB -0.495 18.509 19.000 0.007 0.000 0.808 77 A HN 0.656 nan 8.150 nan 0.000 0.455 78 M N 0.022 119.616 119.600 -0.011 0.000 2.963 78 M HA 0.125 4.605 4.480 -0.001 0.000 0.350 78 M C 1.175 177.454 176.300 -0.036 0.000 1.253 78 M CA 0.334 55.623 55.300 -0.019 0.000 0.856 78 M CB 0.710 33.299 32.600 -0.017 0.000 1.356 78 M HN 0.390 nan 8.290 nan 0.000 0.510 79 S N 0.607 116.287 115.700 -0.033 0.000 2.362 79 S HA 0.022 4.491 4.470 -0.001 0.000 0.221 79 S C 1.936 176.503 174.600 -0.054 0.000 1.032 79 S CA 0.894 59.069 58.200 -0.040 0.000 0.973 79 S CB -0.085 63.097 63.200 -0.030 0.000 0.849 79 S HN 0.538 nan 8.310 nan 0.000 0.465 80 A N 1.527 124.317 122.820 -0.050 0.000 2.119 80 A HA 0.373 4.692 4.320 -0.001 0.000 0.217 80 A C 1.098 178.623 177.584 -0.099 0.000 1.153 80 A CA 0.028 52.029 52.037 -0.061 0.000 0.692 80 A CB -0.758 18.218 19.000 -0.040 0.000 0.799 80 A HN 0.583 nan 8.150 nan 0.000 0.458 81 L N 0.976 122.135 121.223 -0.107 0.000 2.615 81 L HA 0.035 4.374 4.340 -0.001 0.000 0.284 81 L C -2.267 174.435 176.870 -0.280 0.000 1.237 81 L CA -1.020 53.721 54.840 -0.164 0.000 0.905 81 L CB 0.101 42.085 42.059 -0.126 0.000 1.149 81 L HN 0.118 nan 8.230 nan 0.000 0.499 82 P HA 0.084 nan 4.420 nan 0.000 0.275 82 P C -0.816 175.978 177.300 -0.843 0.000 1.276 82 P CA -0.055 62.562 63.100 -0.805 0.000 0.782 82 P CB 0.585 31.410 31.700 -1.458 0.000 0.851 83 V N 5.616 125.257 119.914 -0.455 0.000 2.313 83 V HA 0.211 4.330 4.120 -0.001 0.000 0.278 83 V C 0.099 176.107 176.094 -0.143 0.000 1.017 83 V CA -0.814 61.332 62.300 -0.256 0.000 0.823 83 V CB 1.251 32.983 31.823 -0.152 0.000 1.010 83 V HN 0.344 nan 8.190 nan 0.000 0.443 84 L N 6.658 127.853 121.223 -0.046 0.000 2.290 84 L HA 0.570 4.909 4.340 -0.001 0.000 0.284 84 L C -0.086 176.794 176.870 0.018 0.000 1.078 84 L CA 0.233 55.084 54.840 0.018 0.000 0.815 84 L CB 1.038 43.156 42.059 0.098 0.000 1.162 84 L HN 0.468 nan 8.230 nan 0.000 0.435 85 M N 5.814 125.425 119.600 0.017 0.000 2.188 85 M HA 0.411 4.890 4.480 -0.001 0.000 0.357 85 M C -0.548 175.676 176.300 -0.126 0.000 1.204 85 M CA -0.376 54.943 55.300 0.032 0.000 1.095 85 M CB 1.254 33.971 32.600 0.195 0.000 1.604 85 M HN 0.327 nan 8.290 nan 0.000 0.464 86 V N 1.886 121.765 119.914 -0.059 0.000 2.667 86 V HA 0.804 4.924 4.120 -0.001 0.000 0.308 86 V C 0.149 176.194 176.094 -0.082 0.000 1.048 86 V CA -0.550 61.698 62.300 -0.088 0.000 0.928 86 V CB 2.000 33.881 31.823 0.097 0.000 1.004 86 V HN 0.947 nan 8.190 nan 0.000 0.444 87 T N 1.102 115.562 114.554 -0.156 0.000 2.868 87 T HA 0.677 5.027 4.350 -0.001 0.000 0.306 87 T C 0.581 175.244 174.700 -0.061 0.000 1.224 87 T CA 0.450 62.483 62.100 -0.110 0.000 1.012 87 T CB 1.870 70.587 68.868 -0.252 0.000 1.221 87 T HN 0.900 nan 8.240 nan 0.000 0.499 88 A N 2.160 124.958 122.820 -0.037 0.000 1.994 88 A HA 0.238 4.558 4.320 -0.001 0.000 0.202 88 A C 0.686 178.260 177.584 -0.016 0.000 1.286 88 A CA 1.136 53.161 52.037 -0.019 0.000 0.653 88 A CB -0.995 17.997 19.000 -0.013 0.000 0.926 88 A HN 0.904 nan 8.150 nan 0.000 0.494 89 E N -0.309 119.880 120.200 -0.018 0.000 2.319 89 E HA 0.571 4.921 4.350 -0.001 0.000 0.268 89 E C -0.502 176.093 176.600 -0.009 0.000 1.050 89 E CA -0.400 55.995 56.400 -0.009 0.000 0.878 89 E CB 1.075 30.771 29.700 -0.007 0.000 1.066 89 E HN 0.479 nan 8.360 nan 0.000 0.406 90 A N 2.904 125.738 122.820 0.023 0.000 2.279 90 A HA 0.290 4.609 4.320 -0.001 0.000 0.306 90 A C -0.412 177.158 177.584 -0.024 0.000 1.300 90 A CA -0.573 51.502 52.037 0.063 0.000 0.925 90 A CB 0.174 19.240 19.000 0.111 0.000 1.152 90 A HN 0.569 nan 8.150 nan 0.000 0.544 91 K N 2.835 123.186 120.400 -0.081 0.000 2.413 91 K HA 0.302 4.622 4.320 -0.001 0.000 0.257 91 K C 0.664 177.165 176.600 -0.164 0.000 0.946 91 K CA -0.663 55.557 56.287 -0.111 0.000 0.823 91 K CB 1.202 33.640 32.500 -0.103 0.000 1.109 91 K HN 0.697 nan 8.250 nan 0.000 0.427 92 K N 1.878 122.196 120.400 -0.137 0.000 2.030 92 K HA -0.335 3.985 4.320 -0.001 0.000 0.222 92 K C 1.258 177.769 176.600 -0.149 0.000 1.056 92 K CA 2.709 58.908 56.287 -0.147 0.000 0.957 92 K CB -0.035 32.407 32.500 -0.098 0.000 0.727 92 K HN 0.726 nan 8.250 nan 0.000 0.452 93 E N 0.761 120.898 120.200 -0.105 0.000 2.169 93 E HA -0.282 4.067 4.350 -0.001 0.000 0.202 93 E C 1.812 178.356 176.600 -0.093 0.000 1.016 93 E CA 1.805 58.160 56.400 -0.075 0.000 0.817 93 E CB -0.497 29.178 29.700 -0.042 0.000 0.736 93 E HN 0.427 nan 8.360 nan 0.000 0.462 94 N N 1.766 120.351 118.700 -0.191 0.000 2.220 94 N HA -0.119 4.620 4.740 -0.001 0.000 0.182 94 N C 2.010 177.268 175.510 -0.420 0.000 1.023 94 N CA 1.205 54.038 53.050 -0.363 0.000 0.856 94 N CB -0.224 37.865 38.487 -0.663 0.000 0.997 94 N HN 0.312 nan 8.380 nan 0.000 0.429 95 I N 1.200 121.499 120.570 -0.452 0.000 2.194 95 I HA -0.281 3.888 4.170 -0.001 0.000 0.246 95 I C 2.316 178.238 176.117 -0.324 0.000 1.093 95 I CA 1.165 62.096 61.300 -0.616 0.000 1.355 95 I CB -0.292 37.322 38.000 -0.644 0.000 1.046 95 I HN 0.097 nan 8.210 nan 0.000 0.413 96 I N 0.800 121.252 120.570 -0.197 0.000 2.142 96 I HA -0.280 3.890 4.170 -0.001 0.000 0.240 96 I C 2.841 178.945 176.117 -0.022 0.000 1.078 96 I CA 1.463 62.705 61.300 -0.098 0.000 1.343 96 I CB -0.546 37.411 38.000 -0.070 0.000 1.046 96 I HN 0.177 nan 8.210 nan 0.000 0.405 97 A N 0.750 123.589 122.820 0.032 0.000 1.940 97 A HA -0.225 4.095 4.320 -0.001 0.000 0.219 97 A C 2.530 180.240 177.584 0.211 0.000 1.176 97 A CA 2.061 54.186 52.037 0.146 0.000 0.631 97 A CB -0.946 18.214 19.000 0.267 0.000 0.814 97 A HN 0.457 nan 8.150 nan 0.000 0.446 98 A N -0.076 122.896 122.820 0.255 0.000 1.851 98 A HA 0.101 4.421 4.320 -0.001 0.000 0.216 98 A C 2.568 180.232 177.584 0.134 0.000 1.195 98 A CA 2.464 54.685 52.037 0.307 0.000 0.622 98 A CB -1.228 17.974 19.000 0.337 0.000 0.831 98 A HN 1.162 nan 8.150 nan 0.000 0.444 99 A N -1.092 121.754 122.820 0.044 0.000 1.902 99 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 99 A C 2.219 179.812 177.584 0.014 0.000 1.181 99 A CA 1.887 53.930 52.037 0.009 0.000 0.623 99 A CB -0.665 18.314 19.000 -0.035 0.000 0.818 99 A HN 0.679 nan 8.150 nan 0.000 0.443 100 Q N -0.592 119.220 119.800 0.020 0.000 2.096 100 Q HA -0.192 4.148 4.340 -0.001 0.000 0.204 100 Q C 2.148 178.159 176.000 0.019 0.000 0.982 100 Q CA 1.720 57.533 55.803 0.017 0.000 0.850 100 Q CB -0.319 28.433 28.738 0.023 0.000 0.901 100 Q HN 0.633 nan 8.270 nan 0.000 0.422 101 A N -0.371 122.471 122.820 0.037 0.000 2.014 101 A HA 0.120 4.439 4.320 -0.001 0.000 0.218 101 A C 1.416 179.003 177.584 0.004 0.000 1.163 101 A CA 1.325 53.375 52.037 0.021 0.000 0.652 101 A CB -0.291 18.729 19.000 0.033 0.000 0.808 101 A HN 0.649 nan 8.150 nan 0.000 0.449 102 G N -2.199 106.607 108.800 0.010 0.000 2.245 102 G HA2 0.280 4.239 3.960 -0.001 0.000 0.130 102 G HA3 0.280 4.239 3.960 -0.001 0.000 0.130 102 G C 0.065 174.958 174.900 -0.012 0.000 1.040 102 G CA -0.021 45.074 45.100 -0.009 0.000 0.713 102 G HN 1.394 nan 8.290 nan 0.000 0.488 103 A N 0.430 123.260 122.820 0.018 0.000 2.396 103 A HA 0.738 5.058 4.320 -0.001 0.000 0.279 103 A C 1.579 179.161 177.584 -0.003 0.000 1.165 103 A CA 0.978 53.032 52.037 0.028 0.000 0.824 103 A CB 0.422 19.490 19.000 0.114 0.000 1.100 103 A HN 0.972 nan 8.150 nan 0.000 0.516 104 S N 1.999 117.667 115.700 -0.053 0.000 2.370 104 S HA 0.059 4.528 4.470 -0.001 0.000 0.226 104 S C 1.098 175.672 174.600 -0.043 0.000 1.033 104 S CA 1.471 59.622 58.200 -0.082 0.000 1.011 104 S CB -0.041 63.051 63.200 -0.180 0.000 0.852 104 S HN 1.216 nan 8.310 nan 0.000 0.457 105 G N -0.903 107.887 108.800 -0.017 0.000 2.696 105 G HA2 0.574 4.534 3.960 -0.001 0.000 0.295 105 G HA3 0.574 4.534 3.960 -0.001 0.000 0.295 105 G C -2.070 172.883 174.900 0.088 0.000 1.398 105 G CA -0.606 44.506 45.100 0.020 0.000 0.920 105 G HN 0.148 nan 8.290 nan 0.000 0.492 106 Y N 0.962 121.233 120.300 -0.048 0.000 2.361 106 Y HA 0.719 5.268 4.550 -0.001 0.000 0.337 106 Y C -1.189 174.665 175.900 -0.076 0.000 0.965 106 Y CA -0.996 57.079 58.100 -0.042 0.000 1.091 106 Y CB 2.128 40.563 38.460 -0.041 0.000 1.182 106 Y HN 0.595 nan 8.280 nan 0.000 0.450 107 V N 6.651 126.260 119.914 -0.509 0.000 3.007 107 V HA 0.686 4.806 4.120 -0.001 0.000 0.311 107 V C -1.593 174.257 176.094 -0.407 0.000 1.120 107 V CA -0.751 61.313 62.300 -0.393 0.000 0.980 107 V CB 2.441 33.979 31.823 -0.475 0.000 1.033 107 V HN 0.637 nan 8.190 nan 0.000 0.429 108 V N 5.326 125.148 119.914 -0.154 0.000 2.547 108 V HA 0.570 4.689 4.120 -0.001 0.000 0.299 108 V C -0.202 176.020 176.094 0.214 0.000 1.040 108 V CA -0.570 61.719 62.300 -0.018 0.000 0.913 108 V CB 2.003 33.842 31.823 0.027 0.000 0.992 108 V HN 0.956 nan 8.190 nan 0.000 0.449 109 K N 5.837 126.332 120.400 0.158 0.000 2.203 109 K HA 0.742 5.062 4.320 -0.001 0.000 0.251 109 K C -2.800 173.823 176.600 0.038 0.000 0.944 109 K CA -1.685 54.683 56.287 0.135 0.000 0.829 109 K CB 1.889 34.421 32.500 0.052 0.000 1.125 109 K HN 0.402 nan 8.250 nan 0.000 0.430 110 P HA 0.211 nan 4.420 nan 0.000 0.276 110 P C -1.147 176.152 177.300 -0.003 0.000 1.244 110 P CA -0.363 62.669 63.100 -0.114 0.000 0.801 110 P CB 0.200 31.834 31.700 -0.110 0.000 1.006 111 F N -1.975 117.970 119.950 -0.008 0.000 2.576 111 F HA 0.626 5.153 4.527 -0.001 0.000 0.313 111 F C 0.312 176.111 175.800 -0.002 0.000 1.078 111 F CA -1.008 56.988 58.000 -0.007 0.000 0.921 111 F CB 0.666 39.657 39.000 -0.014 0.000 1.232 111 F HN 0.296 nan 8.300 nan 0.000 0.459 112 T N -0.797 113.879 114.554 0.202 0.000 2.770 112 T HA 0.566 4.916 4.350 -0.001 0.000 0.281 112 T C 1.254 176.062 174.700 0.179 0.000 0.981 112 T CA -0.157 62.016 62.100 0.123 0.000 0.955 112 T CB 1.077 69.991 68.868 0.077 0.000 1.060 112 T HN 0.966 nan 8.240 nan 0.000 0.531 113 A N 0.626 123.511 122.820 0.109 0.000 1.865 113 A HA 0.092 4.412 4.320 -0.001 0.000 0.217 113 A C 2.678 180.322 177.584 0.101 0.000 1.191 113 A CA 2.187 54.286 52.037 0.104 0.000 0.623 113 A CB -1.684 17.355 19.000 0.064 0.000 0.826 113 A HN 1.207 nan 8.150 nan 0.000 0.444 114 A N -0.994 121.874 122.820 0.080 0.000 1.940 114 A HA -0.112 4.208 4.320 -0.001 0.000 0.219 114 A C 2.305 179.924 177.584 0.059 0.000 1.176 114 A CA 2.464 54.540 52.037 0.065 0.000 0.631 114 A CB -1.404 17.628 19.000 0.053 0.000 0.814 114 A HN 0.498 nan 8.150 nan 0.000 0.446 115 T N 0.211 114.810 114.554 0.075 0.000 2.652 115 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 115 T C 1.838 176.515 174.700 -0.039 0.000 1.039 115 T CA 1.572 63.695 62.100 0.038 0.000 1.153 115 T CB -0.507 68.421 68.868 0.099 0.000 0.863 115 T HN 0.306 nan 8.240 nan 0.000 0.428 116 L N 1.359 122.586 121.223 0.007 0.000 2.012 116 L HA -0.072 4.268 4.340 -0.001 0.000 0.210 116 L C 2.456 179.309 176.870 -0.028 0.000 1.073 116 L CA 1.903 56.700 54.840 -0.072 0.000 0.748 116 L CB -0.809 41.322 42.059 0.120 0.000 0.891 116 L HN 0.311 nan 8.230 nan 0.000 0.431 117 E N -0.641 119.583 120.200 0.041 0.000 2.051 117 E HA -0.265 4.084 4.350 -0.001 0.000 0.192 117 E C 2.017 178.662 176.600 0.075 0.000 0.991 117 E CA 1.693 58.141 56.400 0.081 0.000 0.799 117 E CB -0.068 29.690 29.700 0.097 0.000 0.748 117 E HN 0.651 nan 8.360 nan 0.000 0.449 118 E N -0.227 120.001 120.200 0.045 0.000 2.208 118 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 118 E C 2.010 178.619 176.600 0.015 0.000 0.988 118 E CA 0.555 56.981 56.400 0.042 0.000 0.828 118 E CB 0.225 29.945 29.700 0.033 0.000 0.763 118 E HN 0.065 nan 8.360 nan 0.000 0.478 119 K N 0.436 120.818 120.400 -0.030 0.000 2.167 119 K HA -0.019 4.300 4.320 -0.001 0.000 0.203 119 K C 2.149 178.707 176.600 -0.070 0.000 1.052 119 K CA 0.495 56.746 56.287 -0.060 0.000 0.956 119 K CB -0.048 32.376 32.500 -0.128 0.000 0.735 119 K HN 0.209 nan 8.250 nan 0.000 0.451 120 L N 1.294 122.464 121.223 -0.088 0.000 2.027 120 L HA -0.188 4.152 4.340 -0.001 0.000 0.206 120 L C 1.817 178.553 176.870 -0.223 0.000 1.074 120 L CA 1.148 55.857 54.840 -0.219 0.000 0.745 120 L CB -0.456 41.488 42.059 -0.192 0.000 0.898 120 L HN 0.164 nan 8.230 nan 0.000 0.433 121 N N 0.188 118.953 118.700 0.109 0.000 2.244 121 N HA -0.144 4.595 4.740 -0.001 0.000 0.183 121 N C 1.695 177.299 175.510 0.157 0.000 1.016 121 N CA 0.960 54.180 53.050 0.284 0.000 0.866 121 N CB -0.084 38.552 38.487 0.248 0.000 0.980 121 N HN 0.245 nan 8.380 nan 0.000 0.430 122 K N 0.324 120.761 120.400 0.062 0.000 2.103 122 K HA 0.001 4.320 4.320 -0.001 0.000 0.207 122 K C 1.760 178.371 176.600 0.019 0.000 1.048 122 K CA 0.843 57.153 56.287 0.037 0.000 0.930 122 K CB -0.039 32.468 32.500 0.011 0.000 0.716 122 K HN 0.189 nan 8.250 nan 0.000 0.444 123 I N -0.444 120.103 120.570 -0.039 0.000 2.500 123 I HA -0.164 4.005 4.170 -0.001 0.000 0.252 123 I C 1.360 177.470 176.117 -0.011 0.000 1.142 123 I CA 0.654 61.906 61.300 -0.081 0.000 1.451 123 I CB -0.012 37.901 38.000 -0.145 0.000 1.093 123 I HN 0.015 nan 8.210 nan 0.000 0.430 124 F N 1.145 121.177 119.950 0.136 0.000 2.451 124 F HA -0.091 4.435 4.527 -0.001 0.000 0.299 124 F C 2.257 178.105 175.800 0.080 0.000 1.101 124 F CA 1.018 59.093 58.000 0.125 0.000 1.436 124 F CB -0.471 38.610 39.000 0.136 0.000 1.074 124 F HN 0.116 nan 8.300 nan 0.000 0.553 125 E N -0.633 119.698 120.200 0.218 0.000 2.244 125 E HA -0.038 4.311 4.350 -0.001 0.000 0.196 125 E C 2.026 178.678 176.600 0.086 0.000 0.939 125 E CA 0.006 56.488 56.400 0.136 0.000 0.884 125 E CB 0.022 29.788 29.700 0.109 0.000 0.850 125 E HN 0.144 nan 8.360 nan 0.000 0.481 126 K N 0.767 121.204 120.400 0.062 0.000 2.152 126 K HA -0.112 4.208 4.320 -0.001 0.000 0.206 126 K C 1.587 178.203 176.600 0.027 0.000 1.048 126 K CA 1.061 57.366 56.287 0.030 0.000 0.933 126 K CB 0.157 32.661 32.500 0.006 0.000 0.721 126 K HN 0.103 nan 8.250 nan 0.000 0.447 127 L N -1.271 119.979 121.223 0.043 0.000 2.638 127 L HA 0.223 4.562 4.340 -0.001 0.000 0.232 127 L C 0.542 177.456 176.870 0.074 0.000 1.099 127 L CA 0.178 55.042 54.840 0.040 0.000 0.883 127 L CB 0.817 42.884 42.059 0.014 0.000 1.136 127 L HN 0.351 nan 8.230 nan 0.000 0.492 128 G N 1.586 110.452 108.800 0.110 0.000 2.385 128 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.294 128 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.294 128 G C -0.078 174.895 174.900 0.122 0.000 1.070 128 G CA 0.058 45.223 45.100 0.108 0.000 1.172 128 G HN 0.116 nan 8.290 nan 0.000 0.516 129 M N 0.000 119.716 119.600 0.193 0.000 2.572 129 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 129 M CA 0.000 55.400 55.300 0.166 0.000 0.988 129 M CB 0.000 32.808 32.600 0.347 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411