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 1mih_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWRMP 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 0.000 177.593 177.584 0.015 0.000 1.274 2 A CA 0.000 51.939 52.037 -0.163 0.000 0.836 2 A CB 0.000 18.591 19.000 -0.682 0.000 0.831 3 D N 0.985 121.402 120.400 0.028 0.000 2.434 3 D HA 0.065 4.704 4.640 -0.001 0.000 0.252 3 D C 0.534 176.972 176.300 0.229 0.000 1.185 3 D CA 0.086 54.131 54.000 0.076 0.000 0.886 3 D CB 0.781 41.608 40.800 0.044 0.000 1.148 3 D HN 0.372 nan 8.370 nan 0.000 0.483 4 K N 2.949 123.416 120.400 0.112 0.000 2.574 4 K HA -0.054 4.265 4.320 -0.001 0.000 0.193 4 K C 0.658 177.386 176.600 0.213 0.000 1.035 4 K CA 0.409 56.730 56.287 0.058 0.000 0.982 4 K CB 0.374 32.759 32.500 -0.191 0.000 0.795 4 K HN 0.497 nan 8.250 nan 0.000 0.491 5 E N 0.288 120.603 120.200 0.190 0.000 2.498 5 E HA 0.035 4.384 4.350 -0.001 0.000 0.203 5 E C 0.016 176.713 176.600 0.162 0.000 1.013 5 E CA -0.399 56.089 56.400 0.146 0.000 0.927 5 E CB 0.035 29.775 29.700 0.066 0.000 1.012 5 E HN 0.062 nan 8.360 nan 0.000 0.482 6 L N 2.340 123.696 121.223 0.221 0.000 2.628 6 L HA -0.034 4.306 4.340 -0.001 0.000 0.274 6 L C 0.357 177.304 176.870 0.129 0.000 1.209 6 L CA 0.631 55.525 54.840 0.091 0.000 0.930 6 L CB 0.183 42.231 42.059 -0.017 0.000 1.183 6 L HN -0.215 nan 8.230 nan 0.000 0.492 7 K N 5.042 125.449 120.400 0.011 0.000 2.349 7 K HA 0.206 4.525 4.320 -0.001 0.000 0.289 7 K C -1.046 175.626 176.600 0.119 0.000 1.064 7 K CA -0.256 56.061 56.287 0.051 0.000 0.947 7 K CB 0.207 32.595 32.500 -0.186 0.000 1.007 7 K HN 0.436 nan 8.250 nan 0.000 0.478 8 F N 3.917 123.982 119.950 0.192 0.000 2.422 8 F HA 0.337 4.863 4.527 -0.001 0.000 0.333 8 F C -0.079 175.902 175.800 0.302 0.000 1.095 8 F CA -0.936 57.198 58.000 0.223 0.000 1.038 8 F CB 1.129 40.166 39.000 0.063 0.000 1.156 8 F HN 0.303 nan 8.300 nan 0.000 0.483 9 L N 4.317 125.749 121.223 0.348 0.000 2.316 9 L HA 0.605 4.945 4.340 -0.001 0.000 0.280 9 L C -1.218 175.723 176.870 0.118 0.000 1.006 9 L CA -0.582 54.315 54.840 0.094 0.000 0.836 9 L CB 1.240 43.084 42.059 -0.358 0.000 1.221 9 L HN 0.316 nan 8.230 nan 0.000 0.418 10 V N 6.065 126.050 119.914 0.118 0.000 2.383 10 V HA 0.504 4.624 4.120 -0.001 0.000 0.275 10 V C -0.244 175.882 176.094 0.053 0.000 1.036 10 V CA -0.538 61.822 62.300 0.100 0.000 0.889 10 V CB 1.483 33.369 31.823 0.104 0.000 0.985 10 V HN 0.510 nan 8.190 nan 0.000 0.459 11 V N 4.436 124.374 119.914 0.041 0.000 2.487 11 V HA 0.691 4.810 4.120 -0.001 0.000 0.298 11 V C -0.538 175.587 176.094 0.051 0.000 1.028 11 V CA -0.389 61.926 62.300 0.025 0.000 0.860 11 V CB 1.741 33.558 31.823 -0.010 0.000 0.991 11 V HN 0.960 nan 8.190 nan 0.000 0.427 12 D N 2.587 123.030 120.400 0.071 0.000 2.706 12 D HA 0.094 4.733 4.640 -0.001 0.000 0.227 12 D C -0.505 175.870 176.300 0.126 0.000 1.233 12 D CA -0.264 53.806 54.000 0.116 0.000 0.768 12 D CB 2.617 43.502 40.800 0.142 0.000 1.490 12 D HN 0.664 nan 8.370 nan 0.000 0.458 13 D N 1.320 121.830 120.400 0.184 0.000 2.336 13 D HA 0.023 4.662 4.640 -0.001 0.000 0.229 13 D C 0.083 176.393 176.300 0.016 0.000 1.061 13 D CA 0.112 54.181 54.000 0.115 0.000 0.875 13 D CB -0.100 40.781 40.800 0.135 0.000 0.904 13 D HN 0.102 nan 8.370 nan 0.000 0.525 14 F N 1.155 121.125 119.950 0.035 0.000 2.477 14 F HA 0.150 4.677 4.527 -0.001 0.000 0.335 14 F C 1.742 177.562 175.800 0.032 0.000 1.130 14 F CA -0.878 57.141 58.000 0.031 0.000 0.948 14 F CB 2.128 41.147 39.000 0.032 0.000 1.154 14 F HN -0.210 nan 8.300 nan 0.000 0.439 15 S N 0.021 115.773 115.700 0.087 0.000 2.383 15 S HA -0.189 4.280 4.470 -0.001 0.000 0.229 15 S C 1.847 176.509 174.600 0.103 0.000 1.030 15 S CA 1.830 60.073 58.200 0.072 0.000 1.002 15 S CB -0.660 62.555 63.200 0.025 0.000 0.829 15 S HN 0.708 nan 8.310 nan 0.000 0.467 16 T N 2.201 116.839 114.554 0.140 0.000 2.635 16 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 16 T C 1.757 176.516 174.700 0.099 0.000 1.040 16 T CA 1.941 64.107 62.100 0.110 0.000 1.156 16 T CB -0.466 68.474 68.868 0.120 0.000 0.863 16 T HN 0.333 nan 8.240 nan 0.000 0.430 17 M N 1.011 120.694 119.600 0.138 0.000 2.132 17 M HA 0.063 4.543 4.480 -0.001 0.000 0.263 17 M C 2.114 178.495 176.300 0.135 0.000 1.065 17 M CA 1.360 56.741 55.300 0.135 0.000 1.122 17 M CB -0.427 32.270 32.600 0.162 0.000 1.365 17 M HN 0.034 nan 8.290 nan 0.000 0.411 18 R N -1.200 119.374 120.500 0.124 0.000 2.120 18 R HA -0.139 4.200 4.340 -0.001 0.000 0.234 18 R C 2.398 178.748 176.300 0.085 0.000 1.123 18 R CA 1.491 57.652 56.100 0.101 0.000 0.975 18 R CB -0.407 29.943 30.300 0.084 0.000 0.866 18 R HN 0.394 nan 8.270 nan 0.000 0.446 19 R N 0.901 121.446 120.500 0.075 0.000 2.066 19 R HA -0.030 4.309 4.340 -0.001 0.000 0.232 19 R C 2.236 178.567 176.300 0.051 0.000 1.131 19 R CA 1.131 57.264 56.100 0.055 0.000 0.955 19 R CB -0.128 30.200 30.300 0.046 0.000 0.851 19 R HN 0.134 nan 8.270 nan 0.000 0.432 20 I N 0.119 120.722 120.570 0.055 0.000 2.163 20 I HA -0.280 3.890 4.170 -0.001 0.000 0.243 20 I C 2.066 178.235 176.117 0.086 0.000 1.085 20 I CA 1.196 62.521 61.300 0.040 0.000 1.347 20 I CB -0.175 37.825 38.000 0.001 0.000 1.044 20 I HN 0.065 nan 8.210 nan 0.000 0.408 21 V N 0.755 120.750 119.914 0.135 0.000 2.427 21 V HA -0.247 3.873 4.120 -0.001 0.000 0.248 21 V C 2.593 178.720 176.094 0.055 0.000 1.051 21 V CA 1.764 64.143 62.300 0.132 0.000 1.048 21 V CB -0.872 31.027 31.823 0.128 0.000 0.666 21 V HN 0.426 nan 8.190 nan 0.000 0.456 22 R N 0.805 121.336 120.500 0.051 0.000 2.094 22 R HA -0.245 4.095 4.340 -0.001 0.000 0.239 22 R C 2.145 178.454 176.300 0.016 0.000 1.137 22 R CA 2.616 58.734 56.100 0.031 0.000 0.943 22 R CB -0.414 29.912 30.300 0.043 0.000 0.850 22 R HN 0.599 nan 8.270 nan 0.000 0.433 23 N N 0.204 118.917 118.700 0.022 0.000 2.120 23 N HA -0.125 4.614 4.740 -0.001 0.000 0.188 23 N C 1.845 177.361 175.510 0.010 0.000 1.024 23 N CA 1.484 54.542 53.050 0.013 0.000 0.852 23 N CB -0.132 38.362 38.487 0.012 0.000 1.003 23 N HN 0.174 nan 8.380 nan 0.000 0.424 24 L N 0.456 121.693 121.223 0.023 0.000 2.081 24 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 24 L C 2.014 178.889 176.870 0.009 0.000 1.080 24 L CA 0.933 55.791 54.840 0.030 0.000 0.754 24 L CB -0.432 41.672 42.059 0.075 0.000 0.893 24 L HN 0.279 nan 8.230 nan 0.000 0.433 25 L N -0.301 120.907 121.223 -0.025 0.000 2.027 25 L HA -0.224 4.115 4.340 -0.001 0.000 0.206 25 L C 2.718 179.587 176.870 -0.002 0.000 1.074 25 L CA 1.329 56.135 54.840 -0.057 0.000 0.745 25 L CB -0.456 41.483 42.059 -0.201 0.000 0.898 25 L HN 0.252 nan 8.230 nan 0.000 0.433 26 K N -0.038 120.356 120.400 -0.011 0.000 2.103 26 K HA -0.232 4.087 4.320 -0.001 0.000 0.207 26 K C 2.073 178.649 176.600 -0.040 0.000 1.048 26 K CA 1.346 57.623 56.287 -0.016 0.000 0.930 26 K CB 0.053 32.550 32.500 -0.006 0.000 0.716 26 K HN 0.162 nan 8.250 nan 0.000 0.444 27 E N 0.931 121.116 120.200 -0.026 0.000 2.038 27 E HA -0.186 4.163 4.350 -0.001 0.000 0.195 27 E C 1.944 178.509 176.600 -0.059 0.000 1.000 27 E CA 1.275 57.656 56.400 -0.031 0.000 0.803 27 E CB -0.203 29.491 29.700 -0.010 0.000 0.750 27 E HN 0.401 nan 8.360 nan 0.000 0.448 28 L N -0.688 120.505 121.223 -0.051 0.000 2.549 28 L HA -0.068 4.271 4.340 -0.001 0.000 0.229 28 L C 1.626 178.289 176.870 -0.344 0.000 1.158 28 L CA 0.784 55.564 54.840 -0.099 0.000 0.842 28 L CB -0.345 41.754 42.059 0.066 0.000 0.952 28 L HN 0.348 nan 8.230 nan 0.000 0.452 29 G N -0.880 107.741 108.800 -0.299 0.000 2.195 29 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.224 29 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.224 29 G C 0.056 174.710 174.900 -0.409 0.000 0.990 29 G CA -0.581 44.291 45.100 -0.381 0.000 0.639 29 G HN 0.158 nan 8.290 nan 0.000 0.514 30 F N 2.330 122.229 119.950 -0.086 0.000 2.404 30 F HA 0.461 4.987 4.527 -0.001 0.000 0.359 30 F C 1.215 176.976 175.800 -0.066 0.000 1.134 30 F CA -0.759 57.192 58.000 -0.081 0.000 1.160 30 F CB 0.769 39.623 39.000 -0.243 0.000 1.186 30 F HN -0.051 nan 8.300 nan 0.000 0.526 31 N N 1.393 120.167 118.700 0.122 0.000 2.254 31 N HA -0.062 4.677 4.740 -0.001 0.000 0.190 31 N C 0.200 175.776 175.510 0.111 0.000 1.107 31 N CA 0.161 53.260 53.050 0.081 0.000 0.869 31 N CB 0.135 38.645 38.487 0.037 0.000 0.983 31 N HN 0.342 nan 8.380 nan 0.000 0.487 32 N N 1.617 120.418 118.700 0.168 0.000 2.968 32 N HA 0.121 4.861 4.740 -0.001 0.000 0.271 32 N C -1.376 174.272 175.510 0.230 0.000 1.174 32 N CA 0.079 53.225 53.050 0.161 0.000 1.096 32 N CB -0.020 38.558 38.487 0.152 0.000 1.403 32 N HN -0.223 nan 8.380 nan 0.000 0.522 33 V N 1.847 121.875 119.914 0.191 0.000 2.709 33 V HA 0.496 4.616 4.120 -0.001 0.000 0.308 33 V C -0.246 175.970 176.094 0.202 0.000 1.062 33 V CA -0.879 61.559 62.300 0.229 0.000 0.901 33 V CB 2.215 34.129 31.823 0.152 0.000 1.003 33 V HN 0.317 nan 8.190 nan 0.000 0.425 34 E N 2.169 122.527 120.200 0.264 0.000 2.359 34 E HA 0.653 5.003 4.350 -0.001 0.000 0.266 34 E C -1.039 175.651 176.600 0.150 0.000 0.920 34 E CA -0.730 55.801 56.400 0.219 0.000 0.788 34 E CB 2.957 32.859 29.700 0.336 0.000 1.279 34 E HN 0.727 nan 8.360 nan 0.000 0.438 35 E N -0.133 120.127 120.200 0.099 0.000 2.281 35 E HA 0.794 5.143 4.350 -0.001 0.000 0.262 35 E C -1.159 175.459 176.600 0.029 0.000 0.933 35 E CA -1.125 55.312 56.400 0.062 0.000 0.809 35 E CB 2.286 32.021 29.700 0.058 0.000 1.242 35 E HN 0.462 nan 8.360 nan 0.000 0.418 36 A N 1.022 123.850 122.820 0.013 0.000 2.547 36 A HA 0.282 4.602 4.320 -0.001 0.000 0.297 36 A C -0.430 177.157 177.584 0.005 0.000 1.056 36 A CA -0.716 51.317 52.037 -0.006 0.000 0.688 36 A CB 1.034 20.008 19.000 -0.042 0.000 1.282 36 A HN 0.809 nan 8.150 nan 0.000 0.400 37 E N 0.571 120.771 120.200 0.001 0.000 2.465 37 E HA 0.386 4.735 4.350 -0.001 0.000 0.195 37 E C -0.275 176.332 176.600 0.010 0.000 1.028 37 E CA 0.448 56.851 56.400 0.004 0.000 0.899 37 E CB -0.128 29.563 29.700 -0.015 0.000 1.032 37 E HN 0.693 nan 8.360 nan 0.000 0.468 38 D N -2.618 117.785 120.400 0.004 0.000 2.890 38 D HA 0.066 4.705 4.640 -0.001 0.000 0.306 38 D C 0.785 177.077 176.300 -0.014 0.000 1.280 38 D CA -0.301 53.702 54.000 0.006 0.000 0.742 38 D CB -0.127 40.679 40.800 0.010 0.000 1.266 38 D HN -0.114 nan 8.370 nan 0.000 0.433 39 G N -0.456 108.334 108.800 -0.017 0.000 2.446 39 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.217 39 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.217 39 G C 1.331 176.209 174.900 -0.037 0.000 1.168 39 G CA 1.642 46.721 45.100 -0.036 0.000 0.771 39 G HN 0.351 nan 8.290 nan 0.000 0.551 40 V N 1.223 121.122 119.914 -0.024 0.000 2.229 40 V HA -0.167 3.952 4.120 -0.001 0.000 0.243 40 V C 2.523 178.602 176.094 -0.026 0.000 1.042 40 V CA 2.280 64.566 62.300 -0.022 0.000 1.000 40 V CB -0.603 31.212 31.823 -0.013 0.000 0.637 40 V HN 0.403 nan 8.190 nan 0.000 0.446 41 D N 0.275 120.662 120.400 -0.022 0.000 2.149 41 D HA -0.224 4.415 4.640 -0.001 0.000 0.194 41 D C 2.062 178.338 176.300 -0.040 0.000 1.001 41 D CA 1.896 55.883 54.000 -0.022 0.000 0.849 41 D CB -0.200 40.591 40.800 -0.016 0.000 0.939 41 D HN 0.396 nan 8.370 nan 0.000 0.449 42 A N -0.232 122.555 122.820 -0.056 0.000 1.902 42 A HA -0.081 4.239 4.320 -0.001 0.000 0.217 42 A C 2.479 179.996 177.584 -0.112 0.000 1.181 42 A CA 1.174 53.152 52.037 -0.099 0.000 0.623 42 A CB -0.745 18.198 19.000 -0.096 0.000 0.818 42 A HN 0.374 nan 8.150 nan 0.000 0.443 43 L N -0.610 120.568 121.223 -0.075 0.000 2.217 43 L HA -0.144 4.196 4.340 -0.001 0.000 0.211 43 L C 2.176 179.022 176.870 -0.040 0.000 1.107 43 L CA 1.206 56.008 54.840 -0.063 0.000 0.783 43 L CB -0.551 41.480 42.059 -0.047 0.000 0.919 43 L HN 0.475 nan 8.230 nan 0.000 0.442 44 N N -0.198 118.484 118.700 -0.029 0.000 2.188 44 N HA -0.158 4.581 4.740 -0.001 0.000 0.184 44 N C 1.741 177.258 175.510 0.012 0.000 1.018 44 N CA 0.840 53.886 53.050 -0.006 0.000 0.858 44 N CB 0.089 38.575 38.487 -0.002 0.000 0.989 44 N HN 0.287 nan 8.380 nan 0.000 0.426 45 K N 0.793 121.186 120.400 -0.011 0.000 2.062 45 K HA 0.020 4.339 4.320 -0.001 0.000 0.205 45 K C 1.899 178.547 176.600 0.081 0.000 1.051 45 K CA 0.638 56.947 56.287 0.036 0.000 0.941 45 K CB -0.063 32.397 32.500 -0.067 0.000 0.719 45 K HN 0.167 nan 8.250 nan 0.000 0.440 46 L N 1.469 122.647 121.223 -0.075 0.000 2.191 46 L HA -0.227 4.113 4.340 -0.001 0.000 0.212 46 L C 2.857 179.784 176.870 0.094 0.000 1.103 46 L CA 1.186 56.025 54.840 -0.002 0.000 0.769 46 L CB -0.490 41.519 42.059 -0.084 0.000 0.908 46 L HN 0.357 nan 8.230 nan 0.000 0.438 47 Q N 0.911 120.743 119.800 0.054 0.000 2.046 47 Q HA -0.224 4.116 4.340 -0.001 0.000 0.200 47 Q C 2.210 178.253 176.000 0.071 0.000 0.975 47 Q CA 1.799 57.631 55.803 0.047 0.000 0.836 47 Q CB -0.187 28.567 28.738 0.026 0.000 0.896 47 Q HN 0.442 nan 8.270 nan 0.000 0.428 48 A N 0.856 123.734 122.820 0.097 0.000 2.194 48 A HA 0.097 4.417 4.320 -0.001 0.000 0.220 48 A C 1.172 178.804 177.584 0.081 0.000 1.162 48 A CA 1.284 53.376 52.037 0.091 0.000 0.674 48 A CB -1.436 17.634 19.000 0.117 0.000 0.789 48 A HN 0.788 nan 8.150 nan 0.000 0.470 49 G N -3.331 105.544 108.800 0.124 0.000 2.916 49 G HA2 0.304 4.263 3.960 -0.001 0.000 0.533 49 G HA3 0.304 4.263 3.960 -0.001 0.000 0.533 49 G C 1.126 175.998 174.900 -0.047 0.000 1.516 49 G CA 0.421 45.567 45.100 0.076 0.000 0.944 49 G HN 2.161 nan 8.290 nan 0.000 0.555 50 G N -1.806 106.942 108.800 -0.086 0.000 2.238 50 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.217 50 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.217 50 G C 0.453 175.182 174.900 -0.286 0.000 0.996 50 G CA 0.711 45.675 45.100 -0.226 0.000 0.632 50 G HN 1.645 nan 8.290 nan 0.000 0.503 51 Y N 0.771 121.058 120.300 -0.022 0.000 2.309 51 Y HA 0.485 5.034 4.550 -0.001 0.000 0.327 51 Y C 1.526 177.381 175.900 -0.075 0.000 1.172 51 Y CA 0.797 58.872 58.100 -0.042 0.000 1.280 51 Y CB 1.721 40.162 38.460 -0.031 0.000 1.234 51 Y HN 0.174 nan 8.280 nan 0.000 0.512 52 G N 2.026 110.840 108.800 0.024 0.000 3.528 52 G HA2 0.251 4.210 3.960 -0.001 0.000 0.266 52 G HA3 0.251 4.210 3.960 -0.001 0.000 0.266 52 G C -1.029 173.814 174.900 -0.095 0.000 1.004 52 G CA 0.142 45.211 45.100 -0.052 0.000 0.853 52 G HN 0.411 nan 8.290 nan 0.000 0.501 53 F N 0.266 120.044 119.950 -0.287 0.000 2.669 53 F HA 0.532 5.058 4.527 -0.001 0.000 0.315 53 F C -1.532 174.145 175.800 -0.204 0.000 1.109 53 F CA -0.970 56.807 58.000 -0.371 0.000 1.028 53 F CB 1.957 40.396 39.000 -0.935 0.000 1.287 53 F HN -0.114 nan 8.300 nan 0.000 0.452 54 V N 6.338 126.285 119.914 0.054 0.000 2.531 54 V HA 0.519 4.638 4.120 -0.001 0.000 0.301 54 V C -0.452 175.766 176.094 0.206 0.000 1.034 54 V CA -0.654 61.703 62.300 0.094 0.000 0.865 54 V CB 1.996 33.770 31.823 -0.081 0.000 0.995 54 V HN 0.558 nan 8.190 nan 0.000 0.424 55 I N 3.793 124.504 120.570 0.234 0.000 2.354 55 I HA 0.507 4.676 4.170 -0.001 0.000 0.286 55 I C 0.023 176.173 176.117 0.056 0.000 1.007 55 I CA 0.040 61.444 61.300 0.174 0.000 1.167 55 I CB 1.730 39.839 38.000 0.182 0.000 1.320 55 I HN 0.631 nan 8.210 nan 0.000 0.458 56 S N 4.380 120.075 115.700 -0.009 0.000 2.536 56 S HA 0.402 4.871 4.470 -0.001 0.000 0.298 56 S C -0.749 173.827 174.600 -0.038 0.000 1.083 56 S CA -0.629 57.553 58.200 -0.031 0.000 0.995 56 S CB 2.031 65.191 63.200 -0.068 0.000 1.058 56 S HN 0.637 nan 8.310 nan 0.000 0.488 57 D N 1.352 121.758 120.400 0.010 0.000 2.433 57 D HA 0.297 4.937 4.640 -0.001 0.000 0.255 57 D C 0.381 176.745 176.300 0.106 0.000 1.226 57 D CA -0.381 53.657 54.000 0.062 0.000 1.015 57 D CB 0.421 41.284 40.800 0.105 0.000 1.091 57 D HN 0.554 nan 8.370 nan 0.000 0.527 58 W N 0.412 121.695 121.300 -0.029 0.000 3.539 58 W HA 0.210 4.870 4.660 0.000 0.000 0.233 58 W C -0.141 176.386 176.519 0.013 0.000 0.900 58 W CA 0.093 57.429 57.345 -0.014 0.000 2.360 58 W CB -0.234 29.219 29.460 -0.011 0.000 1.171 58 W HN 0.179 nan 8.180 nan 0.000 0.627 59 R N 2.217 122.964 120.500 0.411 0.000 2.399 59 R HA 0.203 4.542 4.340 -0.001 0.000 0.324 59 R C -0.392 176.032 176.300 0.206 0.000 1.030 59 R CA 0.717 56.971 56.100 0.256 0.000 0.984 59 R CB -0.827 29.535 30.300 0.105 0.000 0.961 59 R HN 0.251 nan 8.270 nan 0.000 0.433 60 M N 3.983 123.691 119.600 0.181 0.000 2.413 60 M HA 0.333 4.813 4.480 -0.001 0.000 0.287 60 M C -2.436 173.924 176.300 0.101 0.000 1.186 60 M CA -1.886 53.495 55.300 0.136 0.000 0.927 60 M CB 3.365 36.029 32.600 0.106 0.000 1.715 60 M HN 0.226 nan 8.290 nan 0.000 0.478 61 P HA 0.340 nan 4.420 nan 0.000 0.276 61 P C -0.411 176.911 177.300 0.037 0.000 1.261 61 P CA 0.159 63.292 63.100 0.055 0.000 0.800 61 P CB 0.835 32.560 31.700 0.042 0.000 1.066 62 N N -1.904 116.813 118.700 0.028 0.000 2.157 62 N HA -0.212 4.528 4.740 -0.001 0.000 0.216 62 N C 0.259 175.778 175.510 0.016 0.000 0.367 62 N CA 1.807 54.867 53.050 0.017 0.000 4.226 62 N CB -1.158 37.334 38.487 0.009 0.000 0.776 62 N HN 0.612 nan 8.380 nan 0.000 0.227 63 M N 1.824 121.433 119.600 0.015 0.000 2.284 63 M HA 0.211 4.690 4.480 -0.001 0.000 0.281 63 M C -1.701 174.606 176.300 0.011 0.000 1.083 63 M CA -0.571 54.733 55.300 0.006 0.000 0.965 63 M CB 1.656 34.248 32.600 -0.013 0.000 1.717 63 M HN 0.274 nan 8.290 nan 0.000 0.479 64 D N 2.958 123.369 120.400 0.018 0.000 2.423 64 D HA 0.447 5.087 4.640 -0.001 0.000 0.255 64 D C 1.123 177.370 176.300 -0.088 0.000 1.174 64 D CA -0.045 53.972 54.000 0.028 0.000 1.008 64 D CB 0.607 41.489 40.800 0.137 0.000 1.101 64 D HN 0.652 nan 8.370 nan 0.000 0.516 65 G N -0.548 108.163 108.800 -0.147 0.000 2.440 65 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.218 65 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.218 65 G C 1.395 176.014 174.900 -0.468 0.000 1.154 65 G CA 0.427 45.357 45.100 -0.283 0.000 0.767 65 G HN 0.454 nan 8.290 nan 0.000 0.552 66 L N -0.040 120.715 121.223 -0.781 0.000 2.027 66 L HA -0.043 4.297 4.340 -0.001 0.000 0.206 66 L C 2.847 179.521 176.870 -0.326 0.000 1.074 66 L CA 1.999 56.415 54.840 -0.706 0.000 0.745 66 L CB -0.244 41.326 42.059 -0.815 0.000 0.898 66 L HN 0.255 nan 8.230 nan 0.000 0.433 67 E N 0.184 120.252 120.200 -0.219 0.000 2.077 67 E HA -0.253 4.097 4.350 -0.001 0.000 0.193 67 E C 1.936 178.464 176.600 -0.119 0.000 0.989 67 E CA 1.256 57.584 56.400 -0.119 0.000 0.800 67 E CB -0.365 29.297 29.700 -0.063 0.000 0.746 67 E HN 0.362 nan 8.360 nan 0.000 0.452 68 L N 0.123 121.264 121.223 -0.136 0.000 2.017 68 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 68 L C 2.221 179.011 176.870 -0.133 0.000 1.073 68 L CA 1.768 56.537 54.840 -0.119 0.000 0.745 68 L CB -1.043 40.946 42.059 -0.118 0.000 0.894 68 L HN 0.346 nan 8.230 nan 0.000 0.432 69 L N 0.074 121.192 121.223 -0.174 0.000 1.970 69 L HA -0.250 4.089 4.340 -0.001 0.000 0.212 69 L C 2.510 179.301 176.870 -0.131 0.000 1.071 69 L CA 2.094 56.834 54.840 -0.167 0.000 0.751 69 L CB -0.820 41.110 42.059 -0.215 0.000 0.889 69 L HN 0.297 nan 8.230 nan 0.000 0.432 70 K N -1.217 119.106 120.400 -0.128 0.000 2.103 70 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 70 K C 1.857 178.413 176.600 -0.075 0.000 1.048 70 K CA 1.938 58.170 56.287 -0.092 0.000 0.930 70 K CB -0.446 32.005 32.500 -0.082 0.000 0.716 70 K HN 0.484 nan 8.250 nan 0.000 0.444 71 T N 1.654 116.162 114.554 -0.077 0.000 2.701 71 T HA -0.074 4.275 4.350 -0.001 0.000 0.263 71 T C 1.910 176.572 174.700 -0.063 0.000 1.040 71 T CA 1.026 63.089 62.100 -0.062 0.000 1.147 71 T CB -0.192 68.640 68.868 -0.060 0.000 0.865 71 T HN 0.131 nan 8.240 nan 0.000 0.426 72 I N 0.761 121.285 120.570 -0.077 0.000 2.248 72 I HA -0.223 3.946 4.170 -0.001 0.000 0.248 72 I C 2.813 178.888 176.117 -0.071 0.000 1.107 72 I CA 1.228 62.482 61.300 -0.078 0.000 1.373 72 I CB -0.267 37.674 38.000 -0.098 0.000 1.055 72 I HN 0.110 nan 8.210 nan 0.000 0.418 73 R N 0.575 121.032 120.500 -0.073 0.000 2.090 73 R HA 0.003 4.343 4.340 -0.001 0.000 0.228 73 R C 2.293 178.563 176.300 -0.050 0.000 1.110 73 R CA 1.364 57.426 56.100 -0.064 0.000 0.973 73 R CB -0.624 29.636 30.300 -0.066 0.000 0.869 73 R HN 0.355 nan 8.270 nan 0.000 0.440 74 A N 1.269 124.061 122.820 -0.047 0.000 1.929 74 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 74 A C 0.831 178.395 177.584 -0.033 0.000 1.176 74 A CA 0.527 52.542 52.037 -0.037 0.000 0.628 74 A CB -0.302 18.676 19.000 -0.035 0.000 0.816 74 A HN 0.177 nan 8.150 nan 0.000 0.444 75 D N -0.025 120.353 120.400 -0.036 0.000 2.371 75 D HA 0.316 4.955 4.640 -0.001 0.000 0.256 75 D C 1.260 177.542 176.300 -0.030 0.000 1.193 75 D CA 0.575 54.557 54.000 -0.031 0.000 0.881 75 D CB 1.143 41.924 40.800 -0.032 0.000 1.143 75 D HN 0.053 nan 8.370 nan 0.000 0.473 76 G N 2.865 111.651 108.800 -0.024 0.000 2.598 76 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.215 76 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.215 76 G C 1.295 176.183 174.900 -0.021 0.000 1.131 76 G CA 0.638 45.724 45.100 -0.023 0.000 0.785 76 G HN 0.595 nan 8.290 nan 0.000 0.539 77 A N 1.019 123.827 122.820 -0.020 0.000 1.968 77 A HA 0.193 4.513 4.320 -0.001 0.000 0.217 77 A C 2.076 179.649 177.584 -0.019 0.000 1.169 77 A CA 1.586 53.614 52.037 -0.016 0.000 0.638 77 A CB -0.234 18.759 19.000 -0.011 0.000 0.812 77 A HN 0.592 nan 8.150 nan 0.000 0.446 78 M N -1.701 117.883 119.600 -0.027 0.000 2.687 78 M HA 0.230 4.709 4.480 -0.001 0.000 0.413 78 M C 1.000 177.270 176.300 -0.050 0.000 1.216 78 M CA 0.636 55.915 55.300 -0.035 0.000 0.871 78 M CB 0.049 32.630 32.600 -0.032 0.000 1.481 78 M HN 0.211 nan 8.290 nan 0.000 0.521 79 S N 1.587 117.260 115.700 -0.045 0.000 2.392 79 S HA -0.122 4.347 4.470 -0.001 0.000 0.232 79 S C 1.499 176.061 174.600 -0.062 0.000 1.041 79 S CA 1.557 59.726 58.200 -0.051 0.000 1.026 79 S CB -0.453 62.723 63.200 -0.041 0.000 0.845 79 S HN 0.708 nan 8.310 nan 0.000 0.465 80 A N 0.309 123.092 122.820 -0.062 0.000 2.507 80 A HA 0.606 4.925 4.320 -0.001 0.000 0.270 80 A C 0.302 177.825 177.584 -0.101 0.000 1.318 80 A CA -0.598 51.395 52.037 -0.073 0.000 0.924 80 A CB -0.285 18.682 19.000 -0.055 0.000 1.061 80 A HN 0.467 nan 8.150 nan 0.000 0.516 81 L N 1.142 122.297 121.223 -0.113 0.000 2.453 81 L HA 0.350 4.690 4.340 -0.001 0.000 0.272 81 L C -2.518 174.205 176.870 -0.244 0.000 1.182 81 L CA -1.655 53.093 54.840 -0.153 0.000 0.858 81 L CB 0.350 42.336 42.059 -0.123 0.000 1.120 81 L HN -0.009 nan 8.230 nan 0.000 0.474 82 P HA 0.125 nan 4.420 nan 0.000 0.271 82 P C -1.339 175.542 177.300 -0.698 0.000 1.226 82 P CA 0.045 62.762 63.100 -0.638 0.000 0.765 82 P CB 0.720 31.790 31.700 -1.049 0.000 0.835 83 V N 5.494 125.138 119.914 -0.450 0.000 2.443 83 V HA 0.294 4.413 4.120 -0.001 0.000 0.293 83 V C -0.375 175.609 176.094 -0.182 0.000 1.021 83 V CA -0.654 61.476 62.300 -0.283 0.000 0.848 83 V CB 1.684 33.391 31.823 -0.194 0.000 0.998 83 V HN 0.324 nan 8.190 nan 0.000 0.424 84 L N 6.680 127.865 121.223 -0.064 0.000 2.280 84 L HA 0.652 4.992 4.340 -0.001 0.000 0.287 84 L C -0.218 176.607 176.870 -0.076 0.000 1.023 84 L CA -0.163 54.678 54.840 0.001 0.000 0.819 84 L CB 1.388 43.556 42.059 0.183 0.000 1.212 84 L HN 0.495 nan 8.230 nan 0.000 0.420 85 M N 5.657 125.157 119.600 -0.165 0.000 2.185 85 M HA 0.344 4.823 4.480 -0.001 0.000 0.357 85 M C -0.655 175.415 176.300 -0.384 0.000 1.260 85 M CA -0.226 54.893 55.300 -0.301 0.000 1.124 85 M CB 1.202 33.515 32.600 -0.478 0.000 1.600 85 M HN 0.351 nan 8.290 nan 0.000 0.467 86 V N 2.736 122.478 119.914 -0.287 0.000 2.380 86 V HA 0.411 4.530 4.120 -0.001 0.000 0.272 86 V C -0.001 176.006 176.094 -0.145 0.000 1.011 86 V CA -0.422 61.704 62.300 -0.290 0.000 0.826 86 V CB 1.349 32.992 31.823 -0.299 0.000 1.040 86 V HN 0.994 nan 8.190 nan 0.000 0.441 87 T N 2.356 116.822 114.554 -0.148 0.000 2.887 87 T HA 0.702 5.052 4.350 -0.001 0.000 0.292 87 T C 0.984 175.716 174.700 0.053 0.000 1.087 87 T CA 0.479 62.581 62.100 0.003 0.000 1.009 87 T CB 2.219 71.142 68.868 0.091 0.000 1.203 87 T HN 0.520 nan 8.240 nan 0.000 0.518 88 A N 0.971 123.816 122.820 0.040 0.000 2.081 88 A HA 0.296 4.615 4.320 -0.001 0.000 0.214 88 A C 0.835 178.421 177.584 0.003 0.000 1.158 88 A CA 0.457 52.507 52.037 0.022 0.000 0.724 88 A CB -0.454 18.533 19.000 -0.022 0.000 0.826 88 A HN 0.699 nan 8.150 nan 0.000 0.463 89 E N 0.600 120.781 120.200 -0.031 0.000 2.406 89 E HA 0.341 4.690 4.350 -0.001 0.000 0.258 89 E C 0.344 176.967 176.600 0.039 0.000 1.043 89 E CA 0.681 57.008 56.400 -0.121 0.000 0.929 89 E CB 0.495 29.950 29.700 -0.409 0.000 0.969 89 E HN 0.275 nan 8.360 nan 0.000 0.462 90 A N 5.332 128.141 122.820 -0.018 0.000 2.585 90 A HA 0.165 4.485 4.320 -0.001 0.000 0.266 90 A C 0.124 177.680 177.584 -0.047 0.000 1.178 90 A CA -0.403 51.641 52.037 0.011 0.000 0.966 90 A CB 0.157 19.173 19.000 0.027 0.000 1.170 90 A HN 0.476 nan 8.150 nan 0.000 0.558 91 K N 1.272 121.624 120.400 -0.081 0.000 2.448 91 K HA 0.048 4.368 4.320 -0.001 0.000 0.278 91 K C 1.151 177.705 176.600 -0.077 0.000 1.009 91 K CA 0.405 56.646 56.287 -0.077 0.000 0.995 91 K CB 0.871 33.317 32.500 -0.089 0.000 0.917 91 K HN 0.513 nan 8.250 nan 0.000 0.481 92 K N 2.386 122.748 120.400 -0.064 0.000 2.147 92 K HA -0.244 4.075 4.320 -0.001 0.000 0.205 92 K C 1.618 178.187 176.600 -0.052 0.000 1.049 92 K CA 1.691 57.936 56.287 -0.069 0.000 0.936 92 K CB 0.044 32.512 32.500 -0.053 0.000 0.722 92 K HN 0.651 nan 8.250 nan 0.000 0.446 93 E N 0.993 121.173 120.200 -0.034 0.000 2.110 93 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 93 E C 1.547 178.159 176.600 0.020 0.000 0.988 93 E CA 1.146 57.540 56.400 -0.009 0.000 0.804 93 E CB 0.060 29.756 29.700 -0.007 0.000 0.745 93 E HN 0.421 nan 8.360 nan 0.000 0.458 94 N N 0.324 119.027 118.700 0.005 0.000 2.250 94 N HA -0.058 4.681 4.740 -0.001 0.000 0.181 94 N C 2.022 177.622 175.510 0.151 0.000 1.017 94 N CA 0.892 53.996 53.050 0.090 0.000 0.866 94 N CB -0.001 38.408 38.487 -0.129 0.000 0.985 94 N HN 0.290 nan 8.380 nan 0.000 0.429 95 I N 0.854 121.384 120.570 -0.066 0.000 2.179 95 I HA -0.223 3.947 4.170 -0.001 0.000 0.242 95 I C 1.760 177.790 176.117 -0.146 0.000 1.088 95 I CA 0.939 62.050 61.300 -0.316 0.000 1.357 95 I CB -0.235 37.516 38.000 -0.414 0.000 1.051 95 I HN -0.049 nan 8.210 nan 0.000 0.409 96 I N 1.359 121.887 120.570 -0.070 0.000 2.286 96 I HA -0.235 3.934 4.170 -0.001 0.000 0.248 96 I C 2.699 178.827 176.117 0.018 0.000 1.115 96 I CA 1.501 62.783 61.300 -0.030 0.000 1.392 96 I CB -0.884 37.103 38.000 -0.021 0.000 1.065 96 I HN 0.139 nan 8.210 nan 0.000 0.418 97 A N 0.220 123.083 122.820 0.071 0.000 1.902 97 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 97 A C 2.528 180.164 177.584 0.087 0.000 1.181 97 A CA 1.812 53.911 52.037 0.104 0.000 0.623 97 A CB -1.021 18.092 19.000 0.187 0.000 0.818 97 A HN 0.395 nan 8.150 nan 0.000 0.443 98 A N -0.260 122.645 122.820 0.141 0.000 1.930 98 A HA 0.209 4.528 4.320 -0.001 0.000 0.217 98 A C 2.463 180.076 177.584 0.048 0.000 1.175 98 A CA 1.932 54.020 52.037 0.085 0.000 0.627 98 A CB -0.867 18.335 19.000 0.336 0.000 0.815 98 A HN 0.965 nan 8.150 nan 0.000 0.443 99 A N -0.857 121.990 122.820 0.044 0.000 1.873 99 A HA -0.154 4.165 4.320 -0.001 0.000 0.215 99 A C 2.074 179.657 177.584 -0.001 0.000 1.186 99 A CA 1.447 53.494 52.037 0.016 0.000 0.616 99 A CB -0.530 18.467 19.000 -0.004 0.000 0.823 99 A HN 0.500 nan 8.150 nan 0.000 0.442 100 Q N -0.446 119.354 119.800 0.000 0.000 2.248 100 Q HA -0.158 4.181 4.340 -0.001 0.000 0.208 100 Q C 2.035 178.025 176.000 -0.017 0.000 0.984 100 Q CA 1.517 57.316 55.803 -0.006 0.000 0.875 100 Q CB -0.507 28.232 28.738 0.002 0.000 0.910 100 Q HN 0.670 nan 8.270 nan 0.000 0.433 101 A N -0.413 122.392 122.820 -0.025 0.000 2.251 101 A HA 0.356 4.676 4.320 -0.001 0.000 0.209 101 A C 1.385 178.934 177.584 -0.057 0.000 1.187 101 A CA 0.886 52.894 52.037 -0.048 0.000 0.823 101 A CB 0.037 18.991 19.000 -0.077 0.000 0.846 101 A HN 0.426 nan 8.150 nan 0.000 0.486 102 G N -1.998 106.775 108.800 -0.045 0.000 2.148 102 G HA2 0.159 4.118 3.960 -0.001 0.000 0.203 102 G HA3 0.159 4.118 3.960 -0.001 0.000 0.203 102 G C 0.379 175.241 174.900 -0.062 0.000 0.993 102 G CA 0.069 45.138 45.100 -0.053 0.000 0.661 102 G HN 1.512 nan 8.290 nan 0.000 0.518 103 A N 0.296 123.088 122.820 -0.045 0.000 2.498 103 A HA 0.681 5.000 4.320 -0.001 0.000 0.239 103 A C 1.568 179.131 177.584 -0.034 0.000 1.068 103 A CA 1.279 53.291 52.037 -0.041 0.000 0.766 103 A CB 0.406 19.424 19.000 0.030 0.000 1.003 103 A HN 0.956 nan 8.150 nan 0.000 0.497 104 S N 1.094 116.754 115.700 -0.068 0.000 2.388 104 S HA 0.274 4.744 4.470 -0.001 0.000 0.223 104 S C 1.031 175.622 174.600 -0.016 0.000 1.034 104 S CA 0.923 59.082 58.200 -0.068 0.000 0.963 104 S CB -0.027 63.084 63.200 -0.148 0.000 0.827 104 S HN 1.285 nan 8.310 nan 0.000 0.481 105 G N -0.981 107.824 108.800 0.008 0.000 2.708 105 G HA2 0.644 4.604 3.960 -0.001 0.000 0.289 105 G HA3 0.644 4.604 3.960 -0.001 0.000 0.289 105 G C -2.148 172.820 174.900 0.113 0.000 1.416 105 G CA -0.593 44.538 45.100 0.051 0.000 0.829 105 G HN 0.178 nan 8.290 nan 0.000 0.480 106 Y N -0.216 120.072 120.300 -0.020 0.000 2.401 106 Y HA 0.559 5.108 4.550 -0.001 0.000 0.330 106 Y C -1.120 174.765 175.900 -0.026 0.000 1.071 106 Y CA -0.697 57.398 58.100 -0.008 0.000 1.049 106 Y CB 2.278 40.751 38.460 0.023 0.000 1.239 106 Y HN 0.471 nan 8.280 nan 0.000 0.437 107 V N 6.611 126.501 119.914 -0.039 0.000 2.638 107 V HA 0.540 4.659 4.120 -0.001 0.000 0.306 107 V C -0.702 175.376 176.094 -0.025 0.000 1.052 107 V CA -0.882 61.394 62.300 -0.039 0.000 0.885 107 V CB 1.801 33.450 31.823 -0.291 0.000 0.999 107 V HN 0.633 nan 8.190 nan 0.000 0.424 108 V N 2.394 122.388 119.914 0.133 0.000 2.617 108 V HA 0.658 4.778 4.120 -0.001 0.000 0.298 108 V C -0.197 176.025 176.094 0.212 0.000 1.048 108 V CA -0.780 61.618 62.300 0.163 0.000 0.964 108 V CB 1.422 33.358 31.823 0.189 0.000 1.004 108 V HN 0.840 nan 8.190 nan 0.000 0.466 109 K N 4.841 125.364 120.400 0.206 0.000 2.174 109 K HA 0.528 4.847 4.320 -0.001 0.000 0.275 109 K C -2.311 174.358 176.600 0.115 0.000 1.015 109 K CA -1.409 55.028 56.287 0.249 0.000 0.933 109 K CB 0.944 33.551 32.500 0.179 0.000 1.025 109 K HN 0.758 nan 8.250 nan 0.000 0.463 110 P HA 0.253 nan 4.420 nan 0.000 0.279 110 P C -1.126 176.231 177.300 0.095 0.000 1.252 110 P CA -0.454 62.651 63.100 0.008 0.000 0.811 110 P CB 0.474 32.129 31.700 -0.075 0.000 1.035 111 F N -2.173 117.779 119.950 0.004 0.000 2.591 111 F HA 0.572 5.099 4.527 -0.001 0.000 0.309 111 F C 0.179 175.982 175.800 0.006 0.000 1.098 111 F CA -0.991 57.014 58.000 0.009 0.000 0.937 111 F CB 0.826 39.833 39.000 0.013 0.000 1.250 111 F HN 0.379 nan 8.300 nan 0.000 0.447 112 T N -0.576 114.032 114.554 0.090 0.000 2.754 112 T HA 0.555 4.904 4.350 -0.001 0.000 0.286 112 T C 1.109 175.888 174.700 0.132 0.000 0.997 112 T CA -0.085 62.031 62.100 0.026 0.000 0.982 112 T CB 1.285 70.177 68.868 0.041 0.000 1.027 112 T HN 1.066 nan 8.240 nan 0.000 0.529 113 A N 0.516 123.378 122.820 0.070 0.000 1.929 113 A HA 0.296 4.615 4.320 -0.001 0.000 0.216 113 A C 2.668 180.314 177.584 0.103 0.000 1.176 113 A CA 1.517 53.614 52.037 0.099 0.000 0.628 113 A CB -1.556 17.472 19.000 0.047 0.000 0.816 113 A HN 1.214 nan 8.150 nan 0.000 0.444 114 A N -0.647 122.219 122.820 0.076 0.000 1.883 114 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 114 A C 2.306 179.935 177.584 0.075 0.000 1.186 114 A CA 2.453 54.528 52.037 0.064 0.000 0.624 114 A CB -1.431 17.598 19.000 0.049 0.000 0.822 114 A HN 0.420 nan 8.150 nan 0.000 0.444 115 T N -0.062 114.554 114.554 0.103 0.000 2.720 115 T HA -0.162 4.188 4.350 -0.001 0.000 0.268 115 T C 1.821 176.562 174.700 0.068 0.000 1.037 115 T CA 1.623 63.782 62.100 0.099 0.000 1.144 115 T CB -0.358 68.603 68.868 0.155 0.000 0.864 115 T HN 0.317 nan 8.240 nan 0.000 0.444 116 L N 1.167 122.456 121.223 0.110 0.000 2.056 116 L HA 0.038 4.377 4.340 -0.001 0.000 0.207 116 L C 2.467 179.337 176.870 -0.000 0.000 1.078 116 L CA 1.856 56.710 54.840 0.024 0.000 0.749 116 L CB -0.622 41.505 42.059 0.113 0.000 0.901 116 L HN 0.279 nan 8.230 nan 0.000 0.433 117 E N -0.527 119.697 120.200 0.041 0.000 2.077 117 E HA -0.265 4.084 4.350 -0.001 0.000 0.193 117 E C 1.915 178.526 176.600 0.019 0.000 0.989 117 E CA 1.642 58.068 56.400 0.044 0.000 0.800 117 E CB -0.074 29.664 29.700 0.063 0.000 0.746 117 E HN 0.667 nan 8.360 nan 0.000 0.452 118 E N 0.206 120.417 120.200 0.017 0.000 2.028 118 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 118 E C 2.209 178.790 176.600 -0.033 0.000 0.988 118 E CA 0.863 57.267 56.400 0.007 0.000 0.799 118 E CB 0.048 29.760 29.700 0.020 0.000 0.755 118 E HN 0.030 nan 8.360 nan 0.000 0.447 119 K N 0.829 121.204 120.400 -0.042 0.000 2.063 119 K HA -0.138 4.181 4.320 -0.001 0.000 0.208 119 K C 2.199 178.715 176.600 -0.140 0.000 1.048 119 K CA 1.013 57.261 56.287 -0.065 0.000 0.928 119 K CB -0.497 31.965 32.500 -0.063 0.000 0.713 119 K HN 0.194 nan 8.250 nan 0.000 0.442 120 L N 1.111 122.203 121.223 -0.218 0.000 2.005 120 L HA -0.201 4.138 4.340 -0.001 0.000 0.207 120 L C 2.145 178.497 176.870 -0.863 0.000 1.072 120 L CA 1.144 55.670 54.840 -0.523 0.000 0.744 120 L CB -0.569 41.208 42.059 -0.469 0.000 0.895 120 L HN 0.217 nan 8.230 nan 0.000 0.433 121 N N 0.412 118.866 118.700 -0.410 0.000 2.094 121 N HA -0.261 4.478 4.740 -0.001 0.000 0.191 121 N C 1.782 177.232 175.510 -0.099 0.000 1.023 121 N CA 1.422 54.398 53.050 -0.124 0.000 0.857 121 N CB -0.257 38.286 38.487 0.093 0.000 1.013 121 N HN 0.309 nan 8.380 nan 0.000 0.426 122 K N 0.676 121.020 120.400 -0.095 0.000 2.113 122 K HA -0.122 4.197 4.320 -0.001 0.000 0.208 122 K C 1.885 178.461 176.600 -0.040 0.000 1.047 122 K CA 0.902 57.167 56.287 -0.036 0.000 0.928 122 K CB 0.056 32.539 32.500 -0.028 0.000 0.716 122 K HN 0.023 nan 8.250 nan 0.000 0.446 123 I N 0.756 121.248 120.570 -0.130 0.000 2.133 123 I HA -0.234 3.935 4.170 -0.001 0.000 0.238 123 I C 2.130 178.294 176.117 0.078 0.000 1.074 123 I CA 1.307 62.576 61.300 -0.052 0.000 1.342 123 I CB -1.368 36.623 38.000 -0.015 0.000 1.053 123 I HN 0.074 nan 8.210 nan 0.000 0.404 124 F N 1.489 121.539 119.950 0.168 0.000 2.087 124 F HA -0.253 4.273 4.527 -0.001 0.000 0.299 124 F C 2.655 178.510 175.800 0.092 0.000 1.100 124 F CA 1.552 59.635 58.000 0.138 0.000 1.226 124 F CB -1.522 37.562 39.000 0.139 0.000 0.983 124 F HN 0.121 nan 8.300 nan 0.000 0.479 125 E N 0.874 121.229 120.200 0.258 0.000 2.013 125 E HA -0.262 4.088 4.350 -0.001 0.000 0.202 125 E C 2.161 178.827 176.600 0.111 0.000 1.018 125 E CA 1.769 58.263 56.400 0.156 0.000 0.834 125 E CB -0.349 29.415 29.700 0.107 0.000 0.770 125 E HN 0.075 nan 8.360 nan 0.000 0.459 126 K N -0.139 120.310 120.400 0.082 0.000 2.293 126 K HA -0.094 4.226 4.320 -0.001 0.000 0.204 126 K C 1.127 177.761 176.600 0.058 0.000 1.045 126 K CA 1.316 57.636 56.287 0.055 0.000 0.933 126 K CB -0.138 32.381 32.500 0.033 0.000 0.736 126 K HN 0.272 nan 8.250 nan 0.000 0.463 127 L N -0.980 120.297 121.223 0.089 0.000 3.014 127 L HA 0.313 4.652 4.340 -0.001 0.000 0.263 127 L C 0.581 177.505 176.870 0.091 0.000 1.207 127 L CA -0.093 54.794 54.840 0.078 0.000 1.017 127 L CB 0.250 42.357 42.059 0.079 0.000 1.360 127 L HN 0.306 nan 8.230 nan 0.000 0.560 128 G N 1.496 110.356 108.800 0.100 0.000 2.412 128 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.297 128 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.297 128 G C 0.193 175.145 174.900 0.087 0.000 0.965 128 G CA 0.548 45.701 45.100 0.088 0.000 1.134 128 G HN 0.306 nan 8.290 nan 0.000 0.511 129 M N 0.000 119.678 119.600 0.129 0.000 2.572 129 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 129 M CA 0.000 55.345 55.300 0.075 0.000 0.988 129 M CB 0.000 32.669 32.600 0.114 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411