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 2flk_1_A 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 0.000 177.502 177.584 -0.137 0.000 1.274 2 A CA 0.000 51.751 52.037 -0.477 0.000 0.836 2 A CB 0.000 18.197 19.000 -1.338 0.000 0.831 3 D N 0.863 121.227 120.400 -0.059 0.000 2.389 3 D HA 0.126 4.766 4.640 0.000 0.000 0.247 3 D C 0.911 177.310 176.300 0.164 0.000 1.128 3 D CA 0.057 54.074 54.000 0.027 0.000 0.884 3 D CB 1.024 41.835 40.800 0.019 0.000 1.194 3 D HN 0.545 nan 8.370 nan 0.000 0.441 4 K N 1.836 122.284 120.400 0.081 0.000 2.281 4 K HA -0.124 4.196 4.320 0.000 0.000 0.203 4 K C 0.887 177.619 176.600 0.221 0.000 1.046 4 K CA 0.955 57.279 56.287 0.061 0.000 0.938 4 K CB 0.312 32.769 32.500 -0.073 0.000 0.737 4 K HN 0.396 nan 8.250 nan 0.000 0.458 5 E N 0.628 120.925 120.200 0.163 0.000 2.465 5 E HA -0.021 4.329 4.350 0.000 0.000 0.191 5 E C -0.107 176.591 176.600 0.164 0.000 1.053 5 E CA -0.143 56.345 56.400 0.147 0.000 0.869 5 E CB -0.110 29.630 29.700 0.067 0.000 0.977 5 E HN 0.123 nan 8.360 nan 0.000 0.483 6 L N 2.044 123.396 121.223 0.214 0.000 2.601 6 L HA -0.062 4.278 4.340 0.000 0.000 0.277 6 L C 0.360 177.303 176.870 0.123 0.000 1.219 6 L CA 0.623 55.520 54.840 0.095 0.000 0.915 6 L CB 0.277 42.339 42.059 0.006 0.000 1.160 6 L HN -0.195 nan 8.230 nan 0.000 0.494 7 K N 4.899 125.315 120.400 0.026 0.000 2.285 7 K HA 0.275 4.595 4.320 0.000 0.000 0.286 7 K C -1.038 175.666 176.600 0.174 0.000 1.072 7 K CA -0.310 56.022 56.287 0.075 0.000 0.913 7 K CB 0.253 32.657 32.500 -0.161 0.000 1.067 7 K HN 0.428 nan 8.250 nan 0.000 0.479 8 F N 3.802 123.883 119.950 0.219 0.000 2.397 8 F HA 0.373 4.900 4.527 0.000 0.000 0.331 8 F C -0.121 175.902 175.800 0.372 0.000 1.090 8 F CA -0.933 57.228 58.000 0.269 0.000 1.065 8 F CB 1.094 40.154 39.000 0.099 0.000 1.184 8 F HN 0.312 nan 8.300 nan 0.000 0.499 9 L N 3.432 124.910 121.223 0.424 0.000 2.343 9 L HA 0.626 4.966 4.340 0.000 0.000 0.278 9 L C -1.278 175.683 176.870 0.152 0.000 0.996 9 L CA -0.533 54.401 54.840 0.156 0.000 0.831 9 L CB 1.356 43.205 42.059 -0.350 0.000 1.232 9 L HN 0.323 nan 8.230 nan 0.000 0.413 10 V N 6.126 126.123 119.914 0.139 0.000 2.350 10 V HA 0.490 4.610 4.120 0.000 0.000 0.276 10 V C -0.360 175.770 176.094 0.061 0.000 1.028 10 V CA -0.554 61.814 62.300 0.113 0.000 0.860 10 V CB 1.589 33.472 31.823 0.100 0.000 0.990 10 V HN 0.517 nan 8.190 nan 0.000 0.453 11 V N 4.318 124.265 119.914 0.054 0.000 2.409 11 V HA 0.694 4.814 4.120 0.000 0.000 0.291 11 V C -0.551 175.572 176.094 0.049 0.000 1.020 11 V CA -0.359 61.958 62.300 0.029 0.000 0.848 11 V CB 1.642 33.464 31.823 -0.001 0.000 0.990 11 V HN 0.918 nan 8.190 nan 0.000 0.430 12 D N 2.548 122.977 120.400 0.048 0.000 2.745 12 D HA 0.124 4.764 4.640 0.000 0.000 0.221 12 D C -0.156 176.191 176.300 0.078 0.000 1.237 12 D CA -0.291 53.754 54.000 0.075 0.000 0.781 12 D CB 2.527 43.383 40.800 0.094 0.000 1.575 12 D HN 0.630 nan 8.370 nan 0.000 0.482 13 D N 1.227 121.686 120.400 0.099 0.000 2.355 13 D HA -0.055 4.585 4.640 0.000 0.000 0.218 13 D C 0.597 177.009 176.300 0.187 0.000 1.004 13 D CA -0.071 53.991 54.000 0.103 0.000 0.880 13 D CB 0.003 40.848 40.800 0.075 0.000 0.911 13 D HN 0.093 nan 8.370 nan 0.000 0.528 14 F N 2.875 122.830 119.950 0.008 0.000 2.350 14 F HA 0.257 4.784 4.527 -0.000 0.000 0.365 14 F C 1.595 177.396 175.800 0.002 0.000 1.122 14 F CA -1.782 56.220 58.000 0.003 0.000 1.139 14 F CB 1.161 40.161 39.000 0.001 0.000 1.220 14 F HN -0.124 nan 8.300 nan 0.000 0.499 15 S N 2.168 117.761 115.700 -0.179 0.000 2.370 15 S HA -0.213 4.257 4.470 0.000 0.000 0.226 15 S C 1.787 176.107 174.600 -0.466 0.000 1.033 15 S CA 1.928 59.975 58.200 -0.255 0.000 1.011 15 S CB -0.827 62.287 63.200 -0.143 0.000 0.852 15 S HN 0.669 nan 8.310 nan 0.000 0.457 16 T N 1.974 115.955 114.554 -0.954 0.000 2.746 16 T HA -0.041 4.309 4.350 0.000 0.000 0.267 16 T C 1.728 176.108 174.700 -0.533 0.000 1.039 16 T CA 1.752 63.387 62.100 -0.775 0.000 1.142 16 T CB -0.457 67.843 68.868 -0.947 0.000 0.866 16 T HN 0.415 nan 8.240 nan 0.000 0.444 17 M N 1.263 120.515 119.600 -0.579 0.000 2.159 17 M HA 0.025 4.505 4.480 0.000 0.000 0.263 17 M C 2.092 178.320 176.300 -0.120 0.000 1.063 17 M CA 1.427 56.624 55.300 -0.171 0.000 1.110 17 M CB -0.339 32.302 32.600 0.068 0.000 1.374 17 M HN 0.011 nan 8.290 nan 0.000 0.411 18 R N -0.838 119.587 120.500 -0.124 0.000 2.081 18 R HA -0.159 4.181 4.340 0.000 0.000 0.235 18 R C 2.474 178.735 176.300 -0.066 0.000 1.131 18 R CA 1.753 57.818 56.100 -0.058 0.000 0.960 18 R CB -0.627 29.646 30.300 -0.045 0.000 0.856 18 R HN 0.461 nan 8.270 nan 0.000 0.436 19 R N 1.110 121.543 120.500 -0.111 0.000 2.081 19 R HA -0.101 4.239 4.340 0.000 0.000 0.235 19 R C 2.218 178.471 176.300 -0.079 0.000 1.131 19 R CA 1.329 57.375 56.100 -0.089 0.000 0.960 19 R CB -0.205 30.028 30.300 -0.112 0.000 0.856 19 R HN 0.183 nan 8.270 nan 0.000 0.436 20 I N 0.347 120.855 120.570 -0.103 0.000 2.179 20 I HA -0.260 3.910 4.170 0.000 0.000 0.242 20 I C 2.249 178.325 176.117 -0.069 0.000 1.088 20 I CA 1.043 62.286 61.300 -0.095 0.000 1.357 20 I CB -0.124 37.800 38.000 -0.127 0.000 1.051 20 I HN 0.047 nan 8.210 nan 0.000 0.409 21 V N 0.706 120.590 119.914 -0.050 0.000 2.343 21 V HA -0.284 3.836 4.120 0.000 0.000 0.247 21 V C 2.598 178.688 176.094 -0.006 0.000 1.051 21 V CA 1.873 64.181 62.300 0.014 0.000 1.036 21 V CB -0.809 31.057 31.823 0.072 0.000 0.654 21 V HN 0.411 nan 8.190 nan 0.000 0.451 22 R N 0.332 120.820 120.500 -0.020 0.000 2.081 22 R HA -0.180 4.160 4.340 0.000 0.000 0.235 22 R C 2.203 178.486 176.300 -0.028 0.000 1.131 22 R CA 1.899 57.984 56.100 -0.025 0.000 0.960 22 R CB -0.230 30.064 30.300 -0.011 0.000 0.856 22 R HN 0.520 nan 8.270 nan 0.000 0.436 23 N N 0.598 119.282 118.700 -0.028 0.000 2.188 23 N HA -0.123 4.617 4.740 0.000 0.000 0.184 23 N C 1.815 177.315 175.510 -0.016 0.000 1.018 23 N CA 1.020 54.056 53.050 -0.024 0.000 0.858 23 N CB -0.157 38.312 38.487 -0.031 0.000 0.989 23 N HN 0.262 nan 8.380 nan 0.000 0.426 24 L N 0.436 121.655 121.223 -0.008 0.000 2.056 24 L HA -0.086 4.254 4.340 0.000 0.000 0.207 24 L C 2.198 179.074 176.870 0.011 0.000 1.078 24 L CA 0.730 55.582 54.840 0.020 0.000 0.749 24 L CB -0.454 41.650 42.059 0.074 0.000 0.901 24 L HN 0.111 nan 8.230 nan 0.000 0.433 25 L N -0.025 121.180 121.223 -0.030 0.000 2.012 25 L HA -0.261 4.079 4.340 0.000 0.000 0.210 25 L C 2.762 179.637 176.870 0.008 0.000 1.073 25 L CA 1.466 56.270 54.840 -0.059 0.000 0.748 25 L CB -0.521 41.383 42.059 -0.258 0.000 0.891 25 L HN 0.261 nan 8.230 nan 0.000 0.431 26 K N 0.400 120.792 120.400 -0.012 0.000 2.103 26 K HA -0.281 4.039 4.320 0.000 0.000 0.207 26 K C 2.022 178.607 176.600 -0.026 0.000 1.048 26 K CA 1.862 58.142 56.287 -0.012 0.000 0.930 26 K CB -0.062 32.431 32.500 -0.012 0.000 0.716 26 K HN 0.286 nan 8.250 nan 0.000 0.444 27 E N 0.340 120.530 120.200 -0.017 0.000 2.204 27 E HA -0.147 4.203 4.350 0.000 0.000 0.195 27 E C 1.526 178.106 176.600 -0.034 0.000 0.990 27 E CA 0.774 57.162 56.400 -0.019 0.000 0.821 27 E CB 0.078 29.776 29.700 -0.004 0.000 0.750 27 E HN 0.370 nan 8.360 nan 0.000 0.477 28 L N -1.109 120.095 121.223 -0.032 0.000 2.592 28 L HA 0.247 4.587 4.340 0.000 0.000 0.227 28 L C 1.370 178.083 176.870 -0.263 0.000 1.127 28 L CA 0.414 55.208 54.840 -0.077 0.000 0.884 28 L CB 0.431 42.518 42.059 0.046 0.000 1.065 28 L HN 0.366 nan 8.230 nan 0.000 0.457 29 G N -0.270 108.398 108.800 -0.220 0.000 2.176 29 G HA2 -0.275 3.685 3.960 0.000 0.000 0.232 29 G HA3 -0.275 3.685 3.960 0.000 0.000 0.232 29 G C -0.042 174.660 174.900 -0.330 0.000 0.986 29 G CA -0.576 44.352 45.100 -0.285 0.000 0.643 29 G HN 0.153 nan 8.290 nan 0.000 0.522 30 F N 2.161 122.083 119.950 -0.046 0.000 2.334 30 F HA 0.444 4.971 4.527 -0.000 0.000 0.365 30 F C 1.242 177.012 175.800 -0.051 0.000 1.124 30 F CA -1.068 56.908 58.000 -0.040 0.000 1.166 30 F CB 0.753 39.636 39.000 -0.195 0.000 1.355 30 F HN -0.033 nan 8.300 nan 0.000 0.532 31 N N 1.144 119.930 118.700 0.144 0.000 2.405 31 N HA -0.077 4.663 4.740 0.000 0.000 0.175 31 N C 0.337 175.915 175.510 0.114 0.000 1.051 31 N CA 0.247 53.350 53.050 0.089 0.000 0.899 31 N CB 0.105 38.621 38.487 0.048 0.000 1.000 31 N HN 0.301 nan 8.380 nan 0.000 0.451 32 N N 1.728 120.532 118.700 0.175 0.000 2.739 32 N HA 0.107 4.847 4.740 0.000 0.000 0.266 32 N C -1.398 174.248 175.510 0.226 0.000 1.168 32 N CA 0.106 53.254 53.050 0.164 0.000 1.055 32 N CB -0.027 38.552 38.487 0.155 0.000 1.393 32 N HN -0.198 nan 8.380 nan 0.000 0.514 33 V N 2.016 122.036 119.914 0.177 0.000 2.588 33 V HA 0.446 4.566 4.120 0.000 0.000 0.304 33 V C 0.016 176.226 176.094 0.194 0.000 1.042 33 V CA -0.862 61.566 62.300 0.214 0.000 0.877 33 V CB 2.097 33.993 31.823 0.122 0.000 0.996 33 V HN 0.389 nan 8.190 nan 0.000 0.425 34 E N 2.345 122.712 120.200 0.278 0.000 2.339 34 E HA 0.685 5.035 4.350 0.000 0.000 0.262 34 E C -1.192 175.517 176.600 0.180 0.000 0.934 34 E CA -0.900 55.646 56.400 0.242 0.000 0.802 34 E CB 2.860 32.783 29.700 0.373 0.000 1.275 34 E HN 0.705 nan 8.360 nan 0.000 0.427 35 E N -0.108 120.162 120.200 0.117 0.000 2.277 35 E HA 0.706 5.056 4.350 0.000 0.000 0.266 35 E C -1.413 175.208 176.600 0.035 0.000 0.901 35 E CA -0.948 55.491 56.400 0.065 0.000 0.782 35 E CB 2.205 31.931 29.700 0.043 0.000 1.228 35 E HN 0.446 nan 8.360 nan 0.000 0.424 36 A N 1.089 123.915 122.820 0.010 0.000 2.515 36 A HA 0.329 4.649 4.320 0.000 0.000 0.298 36 A C 0.009 177.595 177.584 0.003 0.000 1.059 36 A CA -0.679 51.354 52.037 -0.007 0.000 0.698 36 A CB 1.050 20.021 19.000 -0.048 0.000 1.289 36 A HN 0.833 nan 8.150 nan 0.000 0.404 37 E N 0.321 120.524 120.200 0.005 0.000 2.472 37 E HA 0.261 4.611 4.350 0.000 0.000 0.196 37 E C -0.248 176.360 176.600 0.013 0.000 1.033 37 E CA 0.679 57.089 56.400 0.016 0.000 0.886 37 E CB 0.024 29.735 29.700 0.020 0.000 0.944 37 E HN 0.696 nan 8.360 nan 0.000 0.492 38 D N -2.025 118.373 120.400 -0.004 0.000 2.769 38 D HA 0.125 4.765 4.640 0.000 0.000 0.309 38 D C 0.847 177.127 176.300 -0.032 0.000 1.315 38 D CA -0.275 53.717 54.000 -0.013 0.000 0.780 38 D CB 0.096 40.889 40.800 -0.011 0.000 1.312 38 D HN -0.127 nan 8.370 nan 0.000 0.437 39 G N -0.497 108.276 108.800 -0.045 0.000 2.440 39 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 39 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 39 G C 1.325 176.193 174.900 -0.053 0.000 1.154 39 G CA 1.507 46.572 45.100 -0.059 0.000 0.767 39 G HN 0.328 nan 8.290 nan 0.000 0.552 40 V N 1.207 121.096 119.914 -0.041 0.000 2.270 40 V HA -0.161 3.959 4.120 0.000 0.000 0.245 40 V C 2.501 178.575 176.094 -0.032 0.000 1.043 40 V CA 2.260 64.539 62.300 -0.034 0.000 1.014 40 V CB -0.507 31.302 31.823 -0.025 0.000 0.645 40 V HN 0.417 nan 8.190 nan 0.000 0.447 41 D N 0.241 120.624 120.400 -0.028 0.000 2.149 41 D HA -0.161 4.479 4.640 0.000 0.000 0.198 41 D C 2.083 178.357 176.300 -0.043 0.000 0.990 41 D CA 1.610 55.596 54.000 -0.024 0.000 0.839 41 D CB -0.135 40.657 40.800 -0.014 0.000 0.948 41 D HN 0.376 nan 8.370 nan 0.000 0.460 42 A N 0.014 122.797 122.820 -0.063 0.000 1.877 42 A HA -0.092 4.228 4.320 0.000 0.000 0.216 42 A C 2.463 179.975 177.584 -0.121 0.000 1.186 42 A CA 1.207 53.179 52.037 -0.109 0.000 0.620 42 A CB -0.892 18.044 19.000 -0.107 0.000 0.822 42 A HN 0.357 nan 8.150 nan 0.000 0.443 43 L N -0.075 121.098 121.223 -0.084 0.000 2.083 43 L HA -0.203 4.137 4.340 0.000 0.000 0.209 43 L C 2.593 179.436 176.870 -0.046 0.000 1.083 43 L CA 1.448 56.247 54.840 -0.069 0.000 0.752 43 L CB -0.596 41.432 42.059 -0.051 0.000 0.899 43 L HN 0.589 nan 8.230 nan 0.000 0.433 44 N N 0.642 119.322 118.700 -0.033 0.000 2.104 44 N HA -0.222 4.518 4.740 0.000 0.000 0.190 44 N C 1.727 177.240 175.510 0.006 0.000 1.024 44 N CA 1.428 54.472 53.050 -0.010 0.000 0.853 44 N CB 0.118 38.602 38.487 -0.004 0.000 1.008 44 N HN 0.371 nan 8.380 nan 0.000 0.424 45 K N 0.420 120.814 120.400 -0.009 0.000 2.217 45 K HA 0.011 4.331 4.320 0.000 0.000 0.202 45 K C 2.108 178.755 176.600 0.078 0.000 1.051 45 K CA 0.372 56.684 56.287 0.042 0.000 0.952 45 K CB 0.074 32.584 32.500 0.016 0.000 0.736 45 K HN 0.224 nan 8.250 nan 0.000 0.453 46 L N 1.007 122.194 121.223 -0.059 0.000 2.141 46 L HA -0.156 4.184 4.340 0.000 0.000 0.209 46 L C 2.641 179.573 176.870 0.103 0.000 1.094 46 L CA 0.978 55.809 54.840 -0.015 0.000 0.763 46 L CB -0.252 41.739 42.059 -0.112 0.000 0.908 46 L HN 0.266 nan 8.230 nan 0.000 0.437 47 Q N 0.136 119.971 119.800 0.058 0.000 2.297 47 Q HA -0.214 4.126 4.340 0.000 0.000 0.208 47 Q C 2.109 178.155 176.000 0.077 0.000 0.981 47 Q CA 1.294 57.129 55.803 0.054 0.000 0.876 47 Q CB 0.033 28.790 28.738 0.031 0.000 0.921 47 Q HN 0.551 nan 8.270 nan 0.000 0.446 48 A N 0.103 122.995 122.820 0.120 0.000 2.066 48 A HA 0.246 4.566 4.320 0.000 0.000 0.218 48 A C 1.068 178.712 177.584 0.099 0.000 1.157 48 A CA 1.073 53.177 52.037 0.112 0.000 0.670 48 A CB -0.672 18.413 19.000 0.142 0.000 0.804 48 A HN 0.570 nan 8.150 nan 0.000 0.453 49 G N -3.322 105.569 108.800 0.152 0.000 2.795 49 G HA2 0.359 4.319 3.960 0.000 0.000 0.664 49 G HA3 0.359 4.319 3.960 0.000 0.000 0.664 49 G C 1.078 175.985 174.900 0.013 0.000 1.381 49 G CA 0.373 45.533 45.100 0.100 0.000 0.853 49 G HN 2.071 nan 8.290 nan 0.000 0.545 50 G N -1.665 107.121 108.800 -0.024 0.000 2.253 50 G HA2 -0.087 3.873 3.960 0.000 0.000 0.251 50 G HA3 -0.087 3.873 3.960 0.000 0.000 0.251 50 G C 0.633 175.427 174.900 -0.177 0.000 0.998 50 G CA 0.832 45.853 45.100 -0.132 0.000 0.621 50 G HN 1.643 nan 8.290 nan 0.000 0.524 51 F N 1.225 121.174 119.950 -0.001 0.000 2.529 51 F HA 0.476 5.003 4.527 -0.000 0.000 0.365 51 F C 1.662 177.440 175.800 -0.036 0.000 1.102 51 F CA 1.368 59.363 58.000 -0.009 0.000 1.271 51 F CB 1.508 40.507 39.000 -0.002 0.000 1.120 51 F HN 0.084 nan 8.300 nan 0.000 0.579 52 G N 2.199 111.067 108.800 0.114 0.000 3.104 52 G HA2 0.197 4.157 3.960 0.000 0.000 0.237 52 G HA3 0.197 4.157 3.960 0.000 0.000 0.237 52 G C -0.903 173.986 174.900 -0.017 0.000 1.035 52 G CA 0.172 45.282 45.100 0.016 0.000 0.844 52 G HN 0.412 nan 8.290 nan 0.000 0.531 53 F N 0.853 120.667 119.950 -0.226 0.000 2.654 53 F HA 0.551 5.078 4.527 -0.000 0.000 0.314 53 F C -1.830 173.887 175.800 -0.138 0.000 1.116 53 F CA -1.433 56.374 58.000 -0.322 0.000 1.017 53 F CB 1.724 40.193 39.000 -0.886 0.000 1.285 53 F HN -0.220 nan 8.300 nan 0.000 0.448 54 I N 6.475 127.074 120.570 0.048 0.000 2.465 54 I HA 0.474 4.644 4.170 0.000 0.000 0.291 54 I C -0.567 175.698 176.117 0.247 0.000 1.014 54 I CA -0.678 60.691 61.300 0.115 0.000 1.093 54 I CB 1.686 39.654 38.000 -0.053 0.000 1.267 54 I HN 0.459 nan 8.210 nan 0.000 0.431 55 I N 4.242 124.975 120.570 0.272 0.000 2.382 55 I HA 0.316 4.486 4.170 0.000 0.000 0.286 55 I C 0.009 176.208 176.117 0.136 0.000 1.002 55 I CA -0.257 61.182 61.300 0.233 0.000 1.135 55 I CB 1.879 40.032 38.000 0.254 0.000 1.288 55 I HN 0.528 nan 8.210 nan 0.000 0.448 56 S N 4.353 120.114 115.700 0.102 0.000 2.521 56 S HA 0.359 4.829 4.470 0.000 0.000 0.295 56 S C -0.832 173.826 174.600 0.098 0.000 1.098 56 S CA -0.653 57.591 58.200 0.072 0.000 0.999 56 S CB 1.777 64.991 63.200 0.023 0.000 1.034 56 S HN 0.644 nan 8.310 nan 0.000 0.483 57 D N 2.300 122.759 120.400 0.098 0.000 2.357 57 D HA 0.139 4.779 4.640 0.000 0.000 0.242 57 D C 0.861 177.253 176.300 0.153 0.000 1.153 57 D CA -0.227 53.853 54.000 0.134 0.000 0.918 57 D CB 0.401 41.275 40.800 0.123 0.000 1.181 57 D HN 0.670 nan 8.370 nan 0.000 0.435 58 W N 1.893 123.190 121.300 -0.005 0.000 2.441 58 W HA -0.009 4.651 4.660 0.000 0.000 0.302 58 W C 0.181 176.707 176.519 0.010 0.000 1.191 58 W CA 0.355 57.700 57.345 0.001 0.000 1.327 58 W CB 0.099 29.557 29.460 -0.004 0.000 1.128 58 W HN 0.330 nan 8.180 nan 0.000 0.522 59 N N 1.176 119.989 118.700 0.188 0.000 2.444 59 N HA 0.307 5.048 4.740 0.000 0.000 0.262 59 N C -1.259 174.277 175.510 0.043 0.000 0.974 59 N CA 0.190 53.295 53.050 0.093 0.000 0.933 59 N CB 0.479 39.059 38.487 0.155 0.000 1.137 59 N HN -0.112 nan 8.380 nan 0.000 0.498 60 M N 2.844 122.441 119.600 -0.005 0.000 2.520 60 M HA 0.442 4.922 4.480 0.000 0.000 0.283 60 M C -2.556 173.734 176.300 -0.016 0.000 1.237 60 M CA -1.598 53.702 55.300 -0.001 0.000 0.885 60 M CB 2.993 35.589 32.600 -0.008 0.000 1.727 60 M HN 0.290 nan 8.290 nan 0.000 0.468 61 P HA 0.312 nan 4.420 nan 0.000 0.276 61 P C -0.524 176.765 177.300 -0.019 0.000 1.252 61 P CA 0.133 63.227 63.100 -0.011 0.000 0.802 61 P CB 0.879 32.578 31.700 -0.001 0.000 1.035 62 N N -1.598 117.090 118.700 -0.020 0.000 1.771 62 N HA -0.226 4.514 4.740 0.000 0.000 0.215 62 N C 0.277 175.765 175.510 -0.036 0.000 0.901 62 N CA 1.906 54.942 53.050 -0.023 0.000 4.070 62 N CB -1.145 37.331 38.487 -0.019 0.000 0.698 62 N HN 0.601 nan 8.380 nan 0.000 0.274 63 M N 1.858 121.431 119.600 -0.045 0.000 2.234 63 M HA 0.188 4.668 4.480 0.000 0.000 0.267 63 M C -1.526 174.722 176.300 -0.086 0.000 1.022 63 M CA -0.574 54.687 55.300 -0.065 0.000 0.993 63 M CB 1.410 33.973 32.600 -0.061 0.000 1.836 63 M HN 0.224 nan 8.290 nan 0.000 0.479 64 D N 3.010 123.338 120.400 -0.121 0.000 2.440 64 D HA 0.421 5.061 4.640 0.000 0.000 0.269 64 D C 1.164 177.330 176.300 -0.223 0.000 1.249 64 D CA 0.033 53.932 54.000 -0.169 0.000 1.055 64 D CB 0.246 40.911 40.800 -0.224 0.000 1.104 64 D HN 0.602 nan 8.370 nan 0.000 0.561 65 G N -0.918 107.700 108.800 -0.304 0.000 2.421 65 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 65 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 65 G C 1.327 176.005 174.900 -0.371 0.000 1.171 65 G CA 0.891 45.819 45.100 -0.287 0.000 0.775 65 G HN 0.401 nan 8.290 nan 0.000 0.543 66 L N 0.769 121.601 121.223 -0.652 0.000 2.046 66 L HA 0.022 4.362 4.340 0.000 0.000 0.208 66 L C 2.679 179.389 176.870 -0.266 0.000 1.077 66 L CA 2.046 56.575 54.840 -0.519 0.000 0.747 66 L CB -0.594 41.065 42.059 -0.668 0.000 0.896 66 L HN 0.385 nan 8.230 nan 0.000 0.432 67 E N -0.835 119.219 120.200 -0.242 0.000 2.110 67 E HA -0.245 4.105 4.350 0.000 0.000 0.193 67 E C 2.092 178.619 176.600 -0.121 0.000 0.988 67 E CA 1.303 57.613 56.400 -0.150 0.000 0.804 67 E CB -0.345 29.277 29.700 -0.130 0.000 0.745 67 E HN 0.414 nan 8.360 nan 0.000 0.458 68 L N 1.180 122.323 121.223 -0.132 0.000 2.017 68 L HA -0.139 4.201 4.340 0.000 0.000 0.208 68 L C 2.193 179.007 176.870 -0.093 0.000 1.073 68 L CA 1.348 56.126 54.840 -0.103 0.000 0.745 68 L CB -0.571 41.428 42.059 -0.100 0.000 0.894 68 L HN 0.138 nan 8.230 nan 0.000 0.432 69 L N -0.098 121.064 121.223 -0.102 0.000 2.012 69 L HA -0.235 4.105 4.340 0.000 0.000 0.210 69 L C 2.456 179.288 176.870 -0.064 0.000 1.073 69 L CA 1.965 56.759 54.840 -0.076 0.000 0.748 69 L CB -0.849 41.173 42.059 -0.063 0.000 0.891 69 L HN 0.293 nan 8.230 nan 0.000 0.431 70 K N -1.234 119.125 120.400 -0.068 0.000 2.057 70 K HA -0.141 4.179 4.320 0.000 0.000 0.207 70 K C 1.911 178.482 176.600 -0.048 0.000 1.049 70 K CA 1.905 58.161 56.287 -0.052 0.000 0.931 70 K CB -0.501 31.968 32.500 -0.053 0.000 0.714 70 K HN 0.415 nan 8.250 nan 0.000 0.440 71 T N 1.865 116.386 114.554 -0.055 0.000 2.720 71 T HA -0.126 4.224 4.350 0.000 0.000 0.268 71 T C 1.923 176.596 174.700 -0.045 0.000 1.037 71 T CA 1.200 63.272 62.100 -0.048 0.000 1.144 71 T CB -0.202 68.634 68.868 -0.053 0.000 0.864 71 T HN 0.144 nan 8.240 nan 0.000 0.444 72 I N 0.492 121.030 120.570 -0.053 0.000 2.179 72 I HA -0.165 4.005 4.170 0.000 0.000 0.242 72 I C 2.785 178.875 176.117 -0.045 0.000 1.088 72 I CA 1.176 62.445 61.300 -0.053 0.000 1.357 72 I CB -0.263 37.697 38.000 -0.067 0.000 1.051 72 I HN 0.064 nan 8.210 nan 0.000 0.409 73 R N 0.751 121.225 120.500 -0.043 0.000 2.189 73 R HA -0.005 4.335 4.340 0.000 0.000 0.223 73 R C 1.897 178.180 176.300 -0.028 0.000 1.092 73 R CA 1.232 57.311 56.100 -0.036 0.000 0.989 73 R CB -0.420 29.860 30.300 -0.032 0.000 0.876 73 R HN 0.345 nan 8.270 nan 0.000 0.457 74 A N 0.721 123.525 122.820 -0.028 0.000 2.275 74 A HA -0.004 4.316 4.320 0.000 0.000 0.212 74 A C 0.036 177.608 177.584 -0.020 0.000 1.201 74 A CA -0.191 51.833 52.037 -0.022 0.000 0.843 74 A CB -0.044 18.943 19.000 -0.023 0.000 0.873 74 A HN 0.155 nan 8.150 nan 0.000 0.492 75 D N -0.696 119.691 120.400 -0.022 0.000 2.232 75 D HA 0.338 4.978 4.640 0.000 0.000 0.242 75 D C 1.508 177.799 176.300 -0.015 0.000 1.093 75 D CA 0.433 54.422 54.000 -0.018 0.000 0.845 75 D CB 1.263 42.050 40.800 -0.020 0.000 1.124 75 D HN 0.145 nan 8.370 nan 0.000 0.467 76 S N 2.912 118.605 115.700 -0.011 0.000 2.387 76 S HA -0.281 4.189 4.470 0.000 0.000 0.230 76 S C 1.887 176.483 174.600 -0.007 0.000 1.035 76 S CA 1.022 59.217 58.200 -0.009 0.000 1.014 76 S CB -0.341 62.855 63.200 -0.006 0.000 0.836 76 S HN 0.515 nan 8.310 nan 0.000 0.466 77 A N 1.089 123.905 122.820 -0.005 0.000 2.030 77 A HA 0.430 4.750 4.320 0.000 0.000 0.215 77 A C 2.159 179.741 177.584 -0.003 0.000 1.164 77 A CA 0.845 52.881 52.037 -0.001 0.000 0.697 77 A CB -0.372 18.631 19.000 0.005 0.000 0.827 77 A HN 0.592 nan 8.150 nan 0.000 0.457 78 M N 0.128 119.722 119.600 -0.009 0.000 2.371 78 M HA 0.018 4.498 4.480 0.000 0.000 0.246 78 M C 1.879 178.161 176.300 -0.030 0.000 1.103 78 M CA 0.721 56.011 55.300 -0.017 0.000 1.010 78 M CB 0.123 32.711 32.600 -0.021 0.000 1.457 78 M HN 0.496 nan 8.290 nan 0.000 0.486 79 S N 1.317 117.001 115.700 -0.026 0.000 2.423 79 S HA -0.171 4.299 4.470 0.000 0.000 0.238 79 S C 1.785 176.362 174.600 -0.039 0.000 1.028 79 S CA 1.442 59.624 58.200 -0.031 0.000 1.000 79 S CB -0.414 62.773 63.200 -0.023 0.000 0.797 79 S HN 0.525 nan 8.310 nan 0.000 0.487 80 A N 0.464 123.261 122.820 -0.038 0.000 2.308 80 A HA 0.524 4.844 4.320 0.000 0.000 0.217 80 A C 0.762 178.303 177.584 -0.073 0.000 1.216 80 A CA -0.475 51.535 52.037 -0.045 0.000 0.864 80 A CB -0.292 18.690 19.000 -0.029 0.000 0.902 80 A HN 0.508 nan 8.150 nan 0.000 0.499 81 L N 1.625 122.797 121.223 -0.084 0.000 2.601 81 L HA 0.075 4.415 4.340 0.000 0.000 0.277 81 L C -2.214 174.519 176.870 -0.229 0.000 1.219 81 L CA -1.233 53.528 54.840 -0.132 0.000 0.915 81 L CB 0.306 42.301 42.059 -0.108 0.000 1.160 81 L HN 0.109 nan 8.230 nan 0.000 0.494 82 P HA 0.065 nan 4.420 nan 0.000 0.268 82 P C -1.043 175.835 177.300 -0.704 0.000 1.204 82 P CA 0.001 62.726 63.100 -0.625 0.000 0.768 82 P CB 0.775 31.841 31.700 -1.056 0.000 0.842 83 V N 4.743 124.386 119.914 -0.451 0.000 2.524 83 V HA 0.254 4.374 4.120 0.000 0.000 0.297 83 V C -0.434 175.588 176.094 -0.120 0.000 1.035 83 V CA -0.657 61.490 62.300 -0.256 0.000 0.867 83 V CB 1.730 33.475 31.823 -0.130 0.000 1.004 83 V HN 0.334 nan 8.190 nan 0.000 0.426 84 L N 6.558 127.784 121.223 0.006 0.000 2.265 84 L HA 0.650 4.990 4.340 0.000 0.000 0.289 84 L C -0.196 176.720 176.870 0.078 0.000 1.033 84 L CA 0.034 54.928 54.840 0.090 0.000 0.814 84 L CB 1.184 43.366 42.059 0.205 0.000 1.203 84 L HN 0.508 nan 8.230 nan 0.000 0.423 85 M N 5.372 125.013 119.600 0.070 0.000 2.216 85 M HA 0.408 4.888 4.480 0.000 0.000 0.356 85 M C -0.605 175.661 176.300 -0.057 0.000 1.205 85 M CA -0.371 54.978 55.300 0.081 0.000 1.122 85 M CB 1.368 34.103 32.600 0.225 0.000 1.571 85 M HN 0.302 nan 8.290 nan 0.000 0.464 86 V N 1.911 121.834 119.914 0.015 0.000 2.495 86 V HA 0.664 4.784 4.120 0.000 0.000 0.298 86 V C 0.054 176.142 176.094 -0.010 0.000 1.031 86 V CA -0.522 61.779 62.300 0.000 0.000 0.871 86 V CB 1.956 33.875 31.823 0.160 0.000 0.988 86 V HN 0.964 nan 8.190 nan 0.000 0.432 87 T N 2.632 117.099 114.554 -0.144 0.000 2.903 87 T HA 0.638 4.988 4.350 0.000 0.000 0.299 87 T C 0.825 175.487 174.700 -0.062 0.000 1.093 87 T CA 0.360 62.381 62.100 -0.132 0.000 1.002 87 T CB 2.005 70.625 68.868 -0.413 0.000 1.127 87 T HN 0.761 nan 8.240 nan 0.000 0.488 88 A N 1.985 124.789 122.820 -0.027 0.000 2.067 88 A HA 0.313 4.633 4.320 0.000 0.000 0.217 88 A C 0.763 178.333 177.584 -0.023 0.000 1.156 88 A CA 0.727 52.758 52.037 -0.010 0.000 0.683 88 A CB -0.171 18.832 19.000 0.004 0.000 0.808 88 A HN 0.753 nan 8.150 nan 0.000 0.455 89 E N -0.911 119.257 120.200 -0.053 0.000 2.311 89 E HA 0.515 4.865 4.350 0.000 0.000 0.281 89 E C -1.133 175.446 176.600 -0.034 0.000 0.905 89 E CA -0.587 55.791 56.400 -0.036 0.000 0.778 89 E CB 1.637 31.317 29.700 -0.032 0.000 1.240 89 E HN 0.242 nan 8.360 nan 0.000 0.410 90 A N 4.558 127.394 122.820 0.026 0.000 2.451 90 A HA 0.364 4.684 4.320 0.000 0.000 0.266 90 A C -0.474 177.098 177.584 -0.020 0.000 1.119 90 A CA 0.189 52.276 52.037 0.083 0.000 0.786 90 A CB 0.237 19.300 19.000 0.106 0.000 1.061 90 A HN 0.504 nan 8.150 nan 0.000 0.503 91 K N 2.263 122.616 120.400 -0.079 0.000 2.422 91 K HA 0.286 4.606 4.320 0.000 0.000 0.251 91 K C 0.278 176.791 176.600 -0.145 0.000 0.933 91 K CA -0.857 55.371 56.287 -0.098 0.000 0.798 91 K CB 2.526 34.970 32.500 -0.093 0.000 1.238 91 K HN 0.659 nan 8.250 nan 0.000 0.428 92 K N 1.394 121.729 120.400 -0.108 0.000 2.001 92 K HA -0.283 4.037 4.320 0.000 0.000 0.214 92 K C 1.708 178.242 176.600 -0.110 0.000 1.050 92 K CA 1.871 58.092 56.287 -0.111 0.000 0.934 92 K CB 0.080 32.538 32.500 -0.070 0.000 0.718 92 K HN 0.643 nan 8.250 nan 0.000 0.443 93 E N 0.816 120.974 120.200 -0.069 0.000 2.085 93 E HA -0.217 4.133 4.350 0.000 0.000 0.194 93 E C 1.716 178.299 176.600 -0.028 0.000 0.994 93 E CA 1.336 57.717 56.400 -0.032 0.000 0.801 93 E CB 0.092 29.792 29.700 0.001 0.000 0.743 93 E HN 0.241 nan 8.360 nan 0.000 0.453 94 N N 0.395 119.041 118.700 -0.090 0.000 2.216 94 N HA -0.096 4.644 4.740 0.000 0.000 0.183 94 N C 1.902 177.271 175.510 -0.234 0.000 1.017 94 N CA 0.892 53.853 53.050 -0.149 0.000 0.861 94 N CB -0.177 38.030 38.487 -0.466 0.000 0.986 94 N HN 0.280 nan 8.380 nan 0.000 0.428 95 I N 0.749 121.075 120.570 -0.407 0.000 2.179 95 I HA -0.201 3.969 4.170 0.000 0.000 0.242 95 I C 1.674 177.644 176.117 -0.246 0.000 1.088 95 I CA 0.760 61.707 61.300 -0.588 0.000 1.357 95 I CB -0.143 37.508 38.000 -0.582 0.000 1.051 95 I HN 0.037 nan 8.210 nan 0.000 0.409 96 I N 1.072 121.560 120.570 -0.136 0.000 2.315 96 I HA -0.216 3.954 4.170 0.000 0.000 0.248 96 I C 2.856 178.978 176.117 0.010 0.000 1.117 96 I CA 1.519 62.785 61.300 -0.056 0.000 1.404 96 I CB -1.627 36.350 38.000 -0.038 0.000 1.071 96 I HN 0.163 nan 8.210 nan 0.000 0.419 97 A N 0.996 123.855 122.820 0.065 0.000 1.933 97 A HA -0.102 4.218 4.320 0.000 0.000 0.218 97 A C 2.579 180.282 177.584 0.199 0.000 1.175 97 A CA 1.920 54.050 52.037 0.154 0.000 0.628 97 A CB -0.705 18.454 19.000 0.265 0.000 0.814 97 A HN 0.405 nan 8.150 nan 0.000 0.444 98 A N -0.186 122.788 122.820 0.257 0.000 1.898 98 A HA 0.191 4.511 4.320 0.000 0.000 0.216 98 A C 2.494 180.160 177.584 0.136 0.000 1.181 98 A CA 1.989 54.204 52.037 0.297 0.000 0.620 98 A CB -0.959 18.279 19.000 0.395 0.000 0.819 98 A HN 1.002 nan 8.150 nan 0.000 0.442 99 A N -0.600 122.255 122.820 0.058 0.000 1.877 99 A HA -0.220 4.100 4.320 0.000 0.000 0.216 99 A C 2.118 179.719 177.584 0.028 0.000 1.186 99 A CA 1.658 53.710 52.037 0.025 0.000 0.620 99 A CB -0.662 18.331 19.000 -0.012 0.000 0.822 99 A HN 0.629 nan 8.150 nan 0.000 0.443 100 Q N -0.816 119.003 119.800 0.032 0.000 2.135 100 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 100 Q C 2.185 178.200 176.000 0.024 0.000 0.981 100 Q CA 1.443 57.261 55.803 0.025 0.000 0.856 100 Q CB -0.341 28.414 28.738 0.028 0.000 0.902 100 Q HN 0.691 nan 8.270 nan 0.000 0.425 101 A N -0.327 122.517 122.820 0.039 0.000 2.169 101 A HA 0.270 4.590 4.320 0.000 0.000 0.212 101 A C 1.413 179.006 177.584 0.014 0.000 1.153 101 A CA 0.871 52.922 52.037 0.023 0.000 0.756 101 A CB -0.006 19.010 19.000 0.026 0.000 0.813 101 A HN 0.459 nan 8.150 nan 0.000 0.471 102 G N -1.832 106.981 108.800 0.022 0.000 2.131 102 G HA2 0.183 4.143 3.960 0.000 0.000 0.201 102 G HA3 0.183 4.143 3.960 0.000 0.000 0.201 102 G C 0.300 175.207 174.900 0.010 0.000 1.000 102 G CA 0.085 45.190 45.100 0.008 0.000 0.680 102 G HN 1.501 nan 8.290 nan 0.000 0.514 103 A N 0.240 123.089 122.820 0.048 0.000 2.520 103 A HA 0.650 4.970 4.320 0.000 0.000 0.245 103 A C 1.594 179.195 177.584 0.028 0.000 1.072 103 A CA 1.234 53.308 52.037 0.062 0.000 0.761 103 A CB 0.354 19.451 19.000 0.162 0.000 1.004 103 A HN 1.039 nan 8.150 nan 0.000 0.499 104 S N 1.415 117.104 115.700 -0.017 0.000 2.414 104 S HA 0.237 4.707 4.470 0.000 0.000 0.227 104 S C 1.021 175.622 174.600 0.002 0.000 1.022 104 S CA 0.981 59.157 58.200 -0.040 0.000 0.958 104 S CB -0.012 63.109 63.200 -0.131 0.000 0.797 104 S HN 1.304 nan 8.310 nan 0.000 0.493 105 G N -0.741 108.081 108.800 0.037 0.000 2.684 105 G HA2 0.590 4.550 3.960 0.000 0.000 0.290 105 G HA3 0.590 4.550 3.960 0.000 0.000 0.290 105 G C -2.226 172.759 174.900 0.143 0.000 1.425 105 G CA -0.604 44.537 45.100 0.069 0.000 0.822 105 G HN 0.107 nan 8.290 nan 0.000 0.482 106 Y N 0.126 120.420 120.300 -0.010 0.000 2.330 106 Y HA 0.617 5.167 4.550 -0.000 0.000 0.324 106 Y C -1.328 174.550 175.900 -0.036 0.000 1.093 106 Y CA -0.875 57.222 58.100 -0.005 0.000 1.103 106 Y CB 1.858 40.309 38.460 -0.016 0.000 1.183 106 Y HN 0.656 nan 8.280 nan 0.000 0.433 107 V N 6.733 126.498 119.914 -0.249 0.000 2.925 107 V HA 0.697 4.817 4.120 0.000 0.000 0.311 107 V C -1.579 174.426 176.094 -0.148 0.000 1.104 107 V CA -0.711 61.497 62.300 -0.153 0.000 0.954 107 V CB 2.323 33.990 31.823 -0.260 0.000 1.022 107 V HN 0.548 nan 8.190 nan 0.000 0.427 108 V N 6.741 126.653 119.914 -0.003 0.000 2.465 108 V HA 0.416 4.536 4.120 0.000 0.000 0.279 108 V C 0.258 176.476 176.094 0.207 0.000 1.045 108 V CA -0.545 61.783 62.300 0.048 0.000 0.938 108 V CB 1.388 33.243 31.823 0.053 0.000 0.986 108 V HN 0.960 nan 8.190 nan 0.000 0.467 109 K N 6.431 126.931 120.400 0.167 0.000 2.098 109 K HA 0.652 4.972 4.320 0.000 0.000 0.261 109 K C -2.604 174.009 176.600 0.021 0.000 0.987 109 K CA -1.559 54.794 56.287 0.110 0.000 0.916 109 K CB 1.089 33.601 32.500 0.020 0.000 1.039 109 K HN 0.429 nan 8.250 nan 0.000 0.455 110 P HA 0.220 nan 4.420 nan 0.000 0.279 110 P C -1.159 176.094 177.300 -0.078 0.000 1.252 110 P CA -0.426 62.568 63.100 -0.177 0.000 0.811 110 P CB 0.344 31.960 31.700 -0.140 0.000 1.035 111 F N -2.099 117.851 119.950 0.001 0.000 2.613 111 F HA 0.645 5.172 4.527 -0.000 0.000 0.314 111 F C 0.195 175.994 175.800 -0.002 0.000 1.075 111 F CA -1.123 56.876 58.000 -0.001 0.000 0.945 111 F CB 0.494 39.491 39.000 -0.005 0.000 1.310 111 F HN 0.326 nan 8.300 nan 0.000 0.467 112 T N -1.368 113.334 114.554 0.247 0.000 2.824 112 T HA 0.575 4.925 4.350 0.000 0.000 0.277 112 T C 1.133 175.963 174.700 0.216 0.000 0.975 112 T CA -0.154 62.038 62.100 0.153 0.000 0.966 112 T CB 1.298 70.222 68.868 0.094 0.000 1.054 112 T HN 1.030 nan 8.240 nan 0.000 0.533 113 A N 0.730 123.626 122.820 0.126 0.000 1.908 113 A HA 0.138 4.458 4.320 0.000 0.000 0.218 113 A C 2.651 180.287 177.584 0.086 0.000 1.181 113 A CA 1.954 54.055 52.037 0.108 0.000 0.627 113 A CB -1.623 17.413 19.000 0.060 0.000 0.818 113 A HN 1.227 nan 8.150 nan 0.000 0.445 114 A N -1.126 121.735 122.820 0.069 0.000 1.908 114 A HA -0.121 4.199 4.320 0.000 0.000 0.218 114 A C 2.325 179.935 177.584 0.042 0.000 1.181 114 A CA 2.414 54.481 52.037 0.050 0.000 0.627 114 A CB -1.315 17.710 19.000 0.042 0.000 0.818 114 A HN 0.435 nan 8.150 nan 0.000 0.445 115 T N -0.035 114.554 114.554 0.058 0.000 2.708 115 T HA -0.129 4.221 4.350 0.000 0.000 0.266 115 T C 1.854 176.514 174.700 -0.067 0.000 1.037 115 T CA 1.504 63.614 62.100 0.018 0.000 1.146 115 T CB -0.404 68.504 68.868 0.067 0.000 0.865 115 T HN 0.334 nan 8.240 nan 0.000 0.435 116 L N 1.552 122.737 121.223 -0.063 0.000 1.989 116 L HA -0.097 4.243 4.340 0.000 0.000 0.211 116 L C 2.447 179.261 176.870 -0.093 0.000 1.071 116 L CA 2.097 56.833 54.840 -0.174 0.000 0.749 116 L CB -0.758 41.280 42.059 -0.035 0.000 0.890 116 L HN 0.321 nan 8.230 nan 0.000 0.431 117 E N -0.706 119.491 120.200 -0.004 0.000 2.085 117 E HA -0.324 4.026 4.350 0.000 0.000 0.194 117 E C 2.145 178.754 176.600 0.015 0.000 0.994 117 E CA 1.662 58.087 56.400 0.041 0.000 0.801 117 E CB -0.224 29.516 29.700 0.067 0.000 0.743 117 E HN 0.706 nan 8.360 nan 0.000 0.453 118 E N -0.153 120.043 120.200 -0.005 0.000 2.077 118 E HA -0.211 4.139 4.350 0.000 0.000 0.193 118 E C 1.936 178.510 176.600 -0.042 0.000 0.989 118 E CA 1.117 57.512 56.400 -0.008 0.000 0.800 118 E CB 0.174 29.870 29.700 -0.007 0.000 0.746 118 E HN 0.044 nan 8.360 nan 0.000 0.452 119 K N 0.440 120.787 120.400 -0.089 0.000 2.057 119 K HA -0.097 4.223 4.320 0.000 0.000 0.206 119 K C 2.269 178.783 176.600 -0.143 0.000 1.050 119 K CA 0.783 57.005 56.287 -0.108 0.000 0.935 119 K CB -0.491 31.915 32.500 -0.157 0.000 0.715 119 K HN 0.275 nan 8.250 nan 0.000 0.439 120 L N 1.255 122.347 121.223 -0.218 0.000 2.017 120 L HA -0.196 4.144 4.340 0.000 0.000 0.208 120 L C 1.972 178.485 176.870 -0.595 0.000 1.073 120 L CA 1.115 55.658 54.840 -0.495 0.000 0.745 120 L CB -0.567 41.194 42.059 -0.496 0.000 0.894 120 L HN 0.165 nan 8.230 nan 0.000 0.432 121 N N 0.350 118.957 118.700 -0.154 0.000 2.223 121 N HA -0.145 4.595 4.740 0.000 0.000 0.185 121 N C 1.745 177.282 175.510 0.045 0.000 1.016 121 N CA 1.078 54.176 53.050 0.081 0.000 0.863 121 N CB -0.088 38.488 38.487 0.149 0.000 0.983 121 N HN 0.345 nan 8.380 nan 0.000 0.429 122 K N 0.465 120.855 120.400 -0.015 0.000 2.057 122 K HA -0.003 4.317 4.320 0.000 0.000 0.207 122 K C 2.002 178.607 176.600 0.008 0.000 1.049 122 K CA 0.810 57.102 56.287 0.007 0.000 0.931 122 K CB -0.056 32.441 32.500 -0.006 0.000 0.714 122 K HN 0.182 nan 8.250 nan 0.000 0.440 123 I N 0.162 120.699 120.570 -0.055 0.000 2.233 123 I HA -0.233 3.937 4.170 0.000 0.000 0.243 123 I C 1.896 178.063 176.117 0.083 0.000 1.093 123 I CA 1.002 62.286 61.300 -0.028 0.000 1.380 123 I CB -0.243 37.724 38.000 -0.054 0.000 1.067 123 I HN -0.009 nan 8.210 nan 0.000 0.413 124 F N 1.523 121.557 119.950 0.140 0.000 2.095 124 F HA -0.211 4.316 4.527 0.000 0.000 0.298 124 F C 2.545 178.392 175.800 0.078 0.000 1.104 124 F CA 1.273 59.345 58.000 0.120 0.000 1.232 124 F CB -1.127 37.952 39.000 0.131 0.000 0.987 124 F HN 0.123 nan 8.300 nan 0.000 0.475 125 E N -0.048 120.305 120.200 0.255 0.000 2.051 125 E HA -0.223 4.127 4.350 0.000 0.000 0.192 125 E C 2.309 178.973 176.600 0.108 0.000 0.991 125 E CA 1.095 57.587 56.400 0.153 0.000 0.799 125 E CB -0.258 29.511 29.700 0.114 0.000 0.748 125 E HN 0.135 nan 8.360 nan 0.000 0.449 126 K N 1.219 121.673 120.400 0.090 0.000 2.063 126 K HA -0.149 4.171 4.320 0.000 0.000 0.208 126 K C 1.796 178.433 176.600 0.062 0.000 1.048 126 K CA 1.181 57.504 56.287 0.060 0.000 0.928 126 K CB -0.127 32.397 32.500 0.040 0.000 0.713 126 K HN 0.190 nan 8.250 nan 0.000 0.442 127 L N -0.085 121.191 121.223 0.088 0.000 2.592 127 L HA 0.127 4.467 4.340 0.000 0.000 0.227 127 L C 0.992 177.912 176.870 0.082 0.000 1.127 127 L CA 0.386 55.273 54.840 0.078 0.000 0.884 127 L CB -0.149 41.965 42.059 0.091 0.000 1.065 127 L HN 0.395 nan 8.230 nan 0.000 0.457 128 G N 0.787 109.641 108.800 0.091 0.000 2.249 128 G HA2 -0.312 3.648 3.960 0.000 0.000 0.273 128 G HA3 -0.312 3.648 3.960 0.000 0.000 0.273 128 G C 0.235 175.177 174.900 0.070 0.000 1.036 128 G CA 0.385 45.528 45.100 0.072 0.000 0.824 128 G HN 0.289 nan 8.290 nan 0.000 0.504 129 M N 0.000 119.666 119.600 0.110 0.000 2.572 129 M HA 0.000 4.480 4.480 0.000 0.000 0.227 129 M CA 0.000 55.332 55.300 0.054 0.000 0.988 129 M CB 0.000 32.672 32.600 0.120 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411