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 1zdm_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISXWNMP 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 0.000 177.560 177.584 -0.040 0.000 1.274 2 A CA 0.000 51.829 52.037 -0.346 0.000 0.836 2 A CB 0.000 18.334 19.000 -1.110 0.000 0.831 3 D N 0.918 121.317 120.400 -0.002 0.000 2.570 3 D HA 0.084 4.724 4.640 -0.000 0.000 0.243 3 D C 0.961 177.419 176.300 0.262 0.000 1.171 3 D CA 0.479 54.528 54.000 0.082 0.000 0.879 3 D CB 0.745 41.580 40.800 0.058 0.000 1.143 3 D HN 0.337 nan 8.370 nan 0.000 0.511 4 K N 3.096 123.588 120.400 0.152 0.000 2.574 4 K HA -0.052 4.268 4.320 -0.000 0.000 0.193 4 K C 0.604 177.352 176.600 0.248 0.000 1.035 4 K CA 0.532 56.890 56.287 0.118 0.000 0.982 4 K CB 0.270 32.690 32.500 -0.135 0.000 0.795 4 K HN 0.563 nan 8.250 nan 0.000 0.491 5 E N 0.341 120.669 120.200 0.213 0.000 2.481 5 E HA 0.030 4.380 4.350 -0.000 0.000 0.198 5 E C 0.126 176.844 176.600 0.196 0.000 1.027 5 E CA -0.385 56.117 56.400 0.172 0.000 0.900 5 E CB 0.002 29.754 29.700 0.086 0.000 0.993 5 E HN 0.066 nan 8.360 nan 0.000 0.482 6 L N 2.114 123.493 121.223 0.261 0.000 2.578 6 L HA -0.036 4.304 4.340 -0.000 0.000 0.279 6 L C 0.288 177.294 176.870 0.227 0.000 1.227 6 L CA 0.739 55.678 54.840 0.165 0.000 0.900 6 L CB 0.322 42.438 42.059 0.094 0.000 1.144 6 L HN -0.216 nan 8.230 nan 0.000 0.496 7 K N 4.470 124.931 120.400 0.102 0.000 2.227 7 K HA 0.340 4.660 4.320 -0.000 0.000 0.280 7 K C -1.197 175.537 176.600 0.223 0.000 1.041 7 K CA -0.473 55.904 56.287 0.150 0.000 0.905 7 K CB 0.437 32.886 32.500 -0.085 0.000 1.068 7 K HN 0.433 nan 8.250 nan 0.000 0.470 8 F N 3.521 123.598 119.950 0.212 0.000 2.470 8 F HA 0.440 4.967 4.527 -0.000 0.000 0.329 8 F C -0.259 175.726 175.800 0.309 0.000 1.072 8 F CA -0.998 57.143 58.000 0.236 0.000 0.989 8 F CB 1.261 40.306 39.000 0.075 0.000 1.193 8 F HN 0.299 nan 8.300 nan 0.000 0.481 9 L N 2.910 124.320 121.223 0.312 0.000 2.381 9 L HA 0.723 5.063 4.340 -0.000 0.000 0.274 9 L C -1.455 175.466 176.870 0.086 0.000 0.988 9 L CA -0.601 54.256 54.840 0.029 0.000 0.824 9 L CB 1.648 43.427 42.059 -0.467 0.000 1.263 9 L HN 0.322 nan 8.230 nan 0.000 0.410 10 V N 5.845 125.807 119.914 0.079 0.000 2.384 10 V HA 0.618 4.738 4.120 -0.000 0.000 0.287 10 V C -0.542 175.569 176.094 0.028 0.000 1.020 10 V CA -0.599 61.748 62.300 0.079 0.000 0.850 10 V CB 1.783 33.666 31.823 0.099 0.000 0.987 10 V HN 0.532 nan 8.190 nan 0.000 0.436 11 V N 4.142 124.064 119.914 0.014 0.000 2.487 11 V HA 0.724 4.844 4.120 -0.000 0.000 0.298 11 V C -0.617 175.484 176.094 0.012 0.000 1.028 11 V CA -0.386 61.909 62.300 -0.008 0.000 0.860 11 V CB 1.821 33.616 31.823 -0.045 0.000 0.991 11 V HN 0.960 nan 8.190 nan 0.000 0.427 12 D N 2.289 122.696 120.400 0.012 0.000 2.720 12 D HA 0.108 4.748 4.640 -0.000 0.000 0.239 12 D C -0.765 175.522 176.300 -0.022 0.000 1.218 12 D CA -0.261 53.761 54.000 0.037 0.000 0.748 12 D CB 2.652 43.509 40.800 0.095 0.000 1.387 12 D HN 0.646 nan 8.370 nan 0.000 0.438 13 D N 0.706 121.056 120.400 -0.084 0.000 2.340 13 D HA 0.062 4.702 4.640 -0.000 0.000 0.220 13 D C 0.092 176.028 176.300 -0.606 0.000 1.039 13 D CA 0.140 53.950 54.000 -0.316 0.000 0.866 13 D CB -0.120 40.447 40.800 -0.388 0.000 0.913 13 D HN 0.057 nan 8.370 nan 0.000 0.523 14 F N 1.325 121.294 119.950 0.031 0.000 2.460 14 F HA 0.204 4.730 4.527 -0.000 0.000 0.341 14 F C 1.717 177.535 175.800 0.030 0.000 1.130 14 F CA -1.106 56.911 58.000 0.029 0.000 0.962 14 F CB 2.040 41.058 39.000 0.031 0.000 1.171 14 F HN -0.208 nan 8.300 nan 0.000 0.436 15 S N 0.180 115.985 115.700 0.175 0.000 2.387 15 S HA -0.219 4.251 4.470 -0.000 0.000 0.230 15 S C 1.887 176.557 174.600 0.115 0.000 1.035 15 S CA 2.022 60.290 58.200 0.113 0.000 1.014 15 S CB -0.722 62.528 63.200 0.085 0.000 0.836 15 S HN 0.681 nan 8.310 nan 0.000 0.466 16 T N 1.950 116.585 114.554 0.134 0.000 2.665 16 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 16 T C 1.732 176.481 174.700 0.081 0.000 1.035 16 T CA 1.969 64.118 62.100 0.083 0.000 1.151 16 T CB -0.456 68.444 68.868 0.053 0.000 0.862 16 T HN 0.428 nan 8.240 nan 0.000 0.438 17 M N 0.950 120.624 119.600 0.123 0.000 2.156 17 M HA 0.070 4.550 4.480 -0.000 0.000 0.264 17 M C 2.123 178.503 176.300 0.133 0.000 1.067 17 M CA 1.437 56.820 55.300 0.138 0.000 1.131 17 M CB -0.320 32.392 32.600 0.186 0.000 1.368 17 M HN 0.011 nan 8.290 nan 0.000 0.416 18 R N -0.890 119.681 120.500 0.118 0.000 2.091 18 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 18 R C 2.448 178.796 176.300 0.079 0.000 1.136 18 R CA 1.824 57.980 56.100 0.093 0.000 0.959 18 R CB -0.514 29.830 30.300 0.073 0.000 0.856 18 R HN 0.393 nan 8.270 nan 0.000 0.437 19 R N 0.738 121.279 120.500 0.070 0.000 2.081 19 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 19 R C 2.261 178.587 176.300 0.044 0.000 1.131 19 R CA 1.247 57.377 56.100 0.050 0.000 0.960 19 R CB -0.156 30.169 30.300 0.041 0.000 0.856 19 R HN 0.182 nan 8.270 nan 0.000 0.436 20 I N -0.161 120.438 120.570 0.048 0.000 2.179 20 I HA -0.272 3.897 4.170 -0.000 0.000 0.242 20 I C 2.083 178.244 176.117 0.073 0.000 1.088 20 I CA 1.074 62.394 61.300 0.032 0.000 1.357 20 I CB -0.232 37.763 38.000 -0.008 0.000 1.051 20 I HN 0.032 nan 8.210 nan 0.000 0.409 21 V N 0.974 120.962 119.914 0.123 0.000 2.295 21 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 21 V C 2.643 178.766 176.094 0.049 0.000 1.049 21 V CA 2.107 64.482 62.300 0.124 0.000 1.024 21 V CB -0.899 31.000 31.823 0.127 0.000 0.648 21 V HN 0.442 nan 8.190 nan 0.000 0.447 22 R N 0.547 121.073 120.500 0.044 0.000 2.080 22 R HA -0.241 4.099 4.340 -0.000 0.000 0.236 22 R C 2.166 178.471 176.300 0.009 0.000 1.137 22 R CA 2.593 58.705 56.100 0.021 0.000 0.943 22 R CB -0.495 29.827 30.300 0.037 0.000 0.846 22 R HN 0.631 nan 8.270 nan 0.000 0.431 23 N N 0.198 118.908 118.700 0.017 0.000 2.069 23 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 23 N C 1.925 177.436 175.510 0.003 0.000 1.031 23 N CA 1.560 54.614 53.050 0.007 0.000 0.852 23 N CB -0.133 38.357 38.487 0.005 0.000 1.018 23 N HN 0.166 nan 8.380 nan 0.000 0.423 24 L N 0.635 121.867 121.223 0.015 0.000 2.013 24 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 24 L C 2.074 178.947 176.870 0.004 0.000 1.073 24 L CA 1.099 55.952 54.840 0.022 0.000 0.753 24 L CB -0.505 41.593 42.059 0.064 0.000 0.890 24 L HN 0.269 nan 8.230 nan 0.000 0.432 25 L N -0.413 120.794 121.223 -0.028 0.000 2.079 25 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 25 L C 2.677 179.541 176.870 -0.010 0.000 1.081 25 L CA 1.358 56.167 54.840 -0.052 0.000 0.752 25 L CB -0.524 41.395 42.059 -0.233 0.000 0.896 25 L HN 0.269 nan 8.230 nan 0.000 0.433 26 K N 0.014 120.401 120.400 -0.023 0.000 2.032 26 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 26 K C 2.159 178.725 176.600 -0.057 0.000 1.048 26 K CA 1.376 57.644 56.287 -0.032 0.000 0.927 26 K CB 0.031 32.521 32.500 -0.018 0.000 0.712 26 K HN 0.120 nan 8.250 nan 0.000 0.441 27 E N 0.814 120.991 120.200 -0.038 0.000 2.097 27 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 27 E C 1.942 178.500 176.600 -0.070 0.000 1.000 27 E CA 1.205 57.580 56.400 -0.042 0.000 0.804 27 E CB -0.164 29.526 29.700 -0.018 0.000 0.740 27 E HN 0.398 nan 8.360 nan 0.000 0.454 28 L N -0.987 120.196 121.223 -0.067 0.000 2.465 28 L HA -0.034 4.306 4.340 -0.000 0.000 0.224 28 L C 1.471 178.118 176.870 -0.373 0.000 1.145 28 L CA 0.781 55.553 54.840 -0.113 0.000 0.834 28 L CB -0.163 41.931 42.059 0.058 0.000 0.944 28 L HN 0.307 nan 8.230 nan 0.000 0.451 29 G N -0.874 107.701 108.800 -0.375 0.000 2.154 29 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.186 29 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.186 29 G C -0.172 174.360 174.900 -0.614 0.000 1.000 29 G CA -0.727 44.086 45.100 -0.479 0.000 0.664 29 G HN 0.111 nan 8.290 nan 0.000 0.513 30 F N 1.511 121.406 119.950 -0.091 0.000 2.361 30 F HA 0.526 5.053 4.527 -0.000 0.000 0.364 30 F C 0.960 176.710 175.800 -0.083 0.000 1.117 30 F CA -1.340 56.599 58.000 -0.101 0.000 1.071 30 F CB 1.334 40.162 39.000 -0.287 0.000 1.188 30 F HN -0.073 nan 8.300 nan 0.000 0.464 31 N N 1.180 119.953 118.700 0.123 0.000 2.294 31 N HA -0.042 4.698 4.740 -0.000 0.000 0.186 31 N C 0.092 175.670 175.510 0.113 0.000 1.107 31 N CA 0.145 53.243 53.050 0.081 0.000 0.884 31 N CB 0.160 38.672 38.487 0.041 0.000 1.030 31 N HN 0.349 nan 8.380 nan 0.000 0.482 32 N N 1.519 120.321 118.700 0.170 0.000 2.605 32 N HA 0.141 4.880 4.740 -0.000 0.000 0.258 32 N C -1.451 174.198 175.510 0.232 0.000 1.156 32 N CA 0.147 53.296 53.050 0.166 0.000 1.008 32 N CB 0.115 38.698 38.487 0.160 0.000 1.354 32 N HN -0.215 nan 8.380 nan 0.000 0.509 33 V N 2.446 122.473 119.914 0.189 0.000 2.686 33 V HA 0.446 4.566 4.120 -0.000 0.000 0.306 33 V C -0.378 175.838 176.094 0.203 0.000 1.065 33 V CA -0.876 61.557 62.300 0.222 0.000 0.894 33 V CB 2.014 33.912 31.823 0.126 0.000 1.004 33 V HN 0.378 nan 8.190 nan 0.000 0.424 34 E N 2.458 122.818 120.200 0.268 0.000 2.339 34 E HA 0.687 5.037 4.350 -0.000 0.000 0.262 34 E C -0.999 175.682 176.600 0.135 0.000 0.934 34 E CA -0.772 55.756 56.400 0.214 0.000 0.802 34 E CB 2.862 32.759 29.700 0.328 0.000 1.275 34 E HN 0.721 nan 8.360 nan 0.000 0.427 35 E N -0.161 120.090 120.200 0.085 0.000 2.277 35 E HA 0.745 5.095 4.350 -0.000 0.000 0.266 35 E C -1.193 175.412 176.600 0.010 0.000 0.901 35 E CA -0.966 55.461 56.400 0.045 0.000 0.782 35 E CB 2.316 32.043 29.700 0.045 0.000 1.228 35 E HN 0.480 nan 8.360 nan 0.000 0.424 36 A N 1.139 123.951 122.820 -0.015 0.000 2.556 36 A HA 0.364 4.684 4.320 -0.000 0.000 0.294 36 A C -0.124 177.438 177.584 -0.036 0.000 1.091 36 A CA -0.683 51.332 52.037 -0.036 0.000 0.704 36 A CB 1.124 20.081 19.000 -0.073 0.000 1.300 36 A HN 0.833 nan 8.150 nan 0.000 0.406 37 E N -0.027 120.145 120.200 -0.046 0.000 2.498 37 E HA 0.327 4.677 4.350 -0.000 0.000 0.203 37 E C -0.408 176.149 176.600 -0.073 0.000 1.013 37 E CA 0.521 56.883 56.400 -0.064 0.000 0.927 37 E CB 0.022 29.678 29.700 -0.073 0.000 1.012 37 E HN 0.691 nan 8.360 nan 0.000 0.482 38 D N -2.256 118.107 120.400 -0.062 0.000 2.804 38 D HA 0.110 4.750 4.640 -0.000 0.000 0.309 38 D C 0.853 177.116 176.300 -0.062 0.000 1.311 38 D CA -0.280 53.685 54.000 -0.059 0.000 0.765 38 D CB -0.031 40.735 40.800 -0.056 0.000 1.293 38 D HN -0.122 nan 8.370 nan 0.000 0.434 39 G N -0.342 108.420 108.800 -0.063 0.000 2.491 39 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 39 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 39 G C 1.405 176.266 174.900 -0.066 0.000 1.180 39 G CA 1.785 46.841 45.100 -0.073 0.000 0.774 39 G HN 0.367 nan 8.290 nan 0.000 0.562 40 V N 1.378 121.260 119.914 -0.053 0.000 2.233 40 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 40 V C 2.516 178.583 176.094 -0.045 0.000 1.050 40 V CA 2.479 64.752 62.300 -0.044 0.000 1.010 40 V CB -0.642 31.160 31.823 -0.035 0.000 0.637 40 V HN 0.469 nan 8.190 nan 0.000 0.444 41 D N -0.068 120.305 120.400 -0.045 0.000 2.158 41 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 41 D C 2.052 178.317 176.300 -0.058 0.000 0.995 41 D CA 1.664 55.639 54.000 -0.042 0.000 0.846 41 D CB -0.166 40.610 40.800 -0.041 0.000 0.941 41 D HN 0.409 nan 8.370 nan 0.000 0.456 42 A N -0.101 122.672 122.820 -0.078 0.000 1.873 42 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 42 A C 2.438 179.951 177.584 -0.119 0.000 1.186 42 A CA 1.080 53.046 52.037 -0.119 0.000 0.616 42 A CB -0.863 18.064 19.000 -0.122 0.000 0.823 42 A HN 0.349 nan 8.150 nan 0.000 0.442 43 L N -0.370 120.801 121.223 -0.086 0.000 2.079 43 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 43 L C 2.361 179.205 176.870 -0.043 0.000 1.081 43 L CA 1.712 56.512 54.840 -0.068 0.000 0.752 43 L CB -0.674 41.352 42.059 -0.056 0.000 0.896 43 L HN 0.511 nan 8.230 nan 0.000 0.433 44 N N -0.283 118.397 118.700 -0.034 0.000 2.084 44 N HA -0.198 4.542 4.740 -0.000 0.000 0.190 44 N C 1.781 177.298 175.510 0.012 0.000 1.030 44 N CA 1.136 54.180 53.050 -0.009 0.000 0.849 44 N CB 0.009 38.492 38.487 -0.007 0.000 1.012 44 N HN 0.277 nan 8.380 nan 0.000 0.423 45 K N 0.783 121.183 120.400 -0.001 0.000 2.097 45 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 45 K C 1.966 178.644 176.600 0.130 0.000 1.049 45 K CA 0.812 57.136 56.287 0.062 0.000 0.933 45 K CB -0.164 32.331 32.500 -0.008 0.000 0.717 45 K HN 0.204 nan 8.250 nan 0.000 0.442 46 L N 1.045 122.255 121.223 -0.021 0.000 2.131 46 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 46 L C 2.770 179.707 176.870 0.112 0.000 1.092 46 L CA 1.171 56.047 54.840 0.059 0.000 0.759 46 L CB -0.409 41.617 42.059 -0.056 0.000 0.903 46 L HN 0.323 nan 8.230 nan 0.000 0.435 47 Q N 0.417 120.251 119.800 0.057 0.000 2.226 47 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 47 Q C 2.104 178.142 176.000 0.063 0.000 0.975 47 Q CA 1.399 57.228 55.803 0.044 0.000 0.866 47 Q CB -0.017 28.733 28.738 0.021 0.000 0.915 47 Q HN 0.520 nan 8.270 nan 0.000 0.440 48 A N 0.427 123.305 122.820 0.097 0.000 2.216 48 A HA 0.228 4.548 4.320 -0.000 0.000 0.214 48 A C 1.036 178.661 177.584 0.069 0.000 1.160 48 A CA 0.924 53.012 52.037 0.086 0.000 0.725 48 A CB -1.003 18.066 19.000 0.116 0.000 0.784 48 A HN 0.597 nan 8.150 nan 0.000 0.472 49 G N -2.898 105.962 108.800 0.099 0.000 2.880 49 G HA2 0.297 4.257 3.960 -0.000 0.000 0.617 49 G HA3 0.297 4.257 3.960 -0.000 0.000 0.617 49 G C 1.146 176.011 174.900 -0.057 0.000 1.493 49 G CA 0.355 45.484 45.100 0.049 0.000 0.916 49 G HN 2.100 nan 8.290 nan 0.000 0.553 50 G N -1.517 107.232 108.800 -0.084 0.000 2.279 50 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.223 50 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.223 50 G C 0.628 175.380 174.900 -0.247 0.000 1.015 50 G CA 0.745 45.727 45.100 -0.197 0.000 0.621 50 G HN 1.742 nan 8.290 nan 0.000 0.506 51 Y N 1.212 121.507 120.300 -0.008 0.000 2.511 51 Y HA 0.406 4.956 4.550 -0.000 0.000 0.332 51 Y C 1.680 177.548 175.900 -0.053 0.000 1.177 51 Y CA 1.334 59.421 58.100 -0.022 0.000 1.422 51 Y CB 1.380 39.827 38.460 -0.023 0.000 1.271 51 Y HN 0.211 nan 8.280 nan 0.000 0.550 52 G N 2.152 110.993 108.800 0.068 0.000 3.274 52 G HA2 0.198 4.158 3.960 -0.000 0.000 0.250 52 G HA3 0.198 4.158 3.960 -0.000 0.000 0.250 52 G C -0.900 173.956 174.900 -0.074 0.000 1.024 52 G CA 0.173 45.262 45.100 -0.019 0.000 0.840 52 G HN 0.424 nan 8.290 nan 0.000 0.522 53 F N -0.035 119.736 119.950 -0.298 0.000 2.703 53 F HA 0.613 5.139 4.527 -0.000 0.000 0.308 53 F C -1.600 174.035 175.800 -0.276 0.000 1.126 53 F CA -1.044 56.698 58.000 -0.430 0.000 0.959 53 F CB 1.996 40.367 39.000 -1.050 0.000 1.297 53 F HN -0.113 nan 8.300 nan 0.000 0.441 54 V N 5.500 125.380 119.914 -0.057 0.000 2.760 54 V HA 0.571 4.691 4.120 -0.000 0.000 0.309 54 V C -0.739 175.445 176.094 0.150 0.000 1.077 54 V CA -0.710 61.610 62.300 0.033 0.000 0.910 54 V CB 2.148 33.900 31.823 -0.118 0.000 1.008 54 V HN 0.581 nan 8.190 nan 0.000 0.424 55 I N 3.261 123.935 120.570 0.174 0.000 2.436 55 I HA 0.696 4.866 4.170 -0.000 0.000 0.289 55 I C -0.090 176.049 176.117 0.036 0.000 1.010 55 I CA -0.008 61.375 61.300 0.139 0.000 1.098 55 I CB 2.051 40.160 38.000 0.181 0.000 1.266 55 I HN 0.699 nan 8.210 nan 0.000 0.434 59 N N 2.769 121.737 118.700 0.447 0.000 2.399 59 N HA 0.411 5.151 4.740 -0.000 0.000 0.259 59 N C -0.618 175.002 175.510 0.183 0.000 1.160 59 N CA 1.043 54.275 53.050 0.302 0.000 0.946 59 N CB -0.180 38.414 38.487 0.179 0.000 1.156 59 N HN 0.021 nan 8.380 nan 0.000 0.489 60 M N 3.381 123.059 119.600 0.130 0.000 2.414 60 M HA 0.372 4.851 4.480 -0.000 0.000 0.287 60 M C -2.525 173.789 176.300 0.025 0.000 1.181 60 M CA -1.600 53.725 55.300 0.041 0.000 0.933 60 M CB 2.700 35.303 32.600 0.006 0.000 1.732 60 M HN 0.314 nan 8.290 nan 0.000 0.486 61 P HA 0.271 nan 4.420 nan 0.000 0.274 61 P C -0.448 176.842 177.300 -0.017 0.000 1.256 61 P CA 0.179 63.275 63.100 -0.007 0.000 0.795 61 P CB 0.745 32.430 31.700 -0.025 0.000 1.038 62 N N -1.838 116.855 118.700 -0.012 0.000 1.961 62 N HA -0.220 4.520 4.740 -0.000 0.000 0.215 62 N C 0.329 175.828 175.510 -0.019 0.000 0.579 62 N CA 1.958 54.998 53.050 -0.018 0.000 4.210 62 N CB -1.132 37.339 38.487 -0.027 0.000 0.734 62 N HN 0.632 nan 8.380 nan 0.000 0.239 63 M N 1.840 121.425 119.600 -0.026 0.000 2.265 63 M HA 0.185 4.665 4.480 -0.000 0.000 0.262 63 M C -1.649 174.626 176.300 -0.042 0.000 1.026 63 M CA -0.536 54.742 55.300 -0.036 0.000 0.987 63 M CB 1.482 34.052 32.600 -0.051 0.000 1.937 63 M HN 0.244 nan 8.290 nan 0.000 0.481 64 D N 3.028 123.406 120.400 -0.037 0.000 2.398 64 D HA 0.377 5.016 4.640 -0.000 0.000 0.247 64 D C 1.194 177.391 176.300 -0.172 0.000 1.227 64 D CA 0.131 54.105 54.000 -0.042 0.000 0.980 64 D CB 0.557 41.390 40.800 0.054 0.000 1.106 64 D HN 0.643 nan 8.370 nan 0.000 0.493 65 G N -0.738 107.912 108.800 -0.249 0.000 2.432 65 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 65 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 65 G C 1.409 175.979 174.900 -0.551 0.000 1.135 65 G CA 0.376 45.268 45.100 -0.348 0.000 0.767 65 G HN 0.450 nan 8.290 nan 0.000 0.550 66 L N -0.058 120.605 121.223 -0.935 0.000 1.994 66 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 66 L C 2.968 179.598 176.870 -0.399 0.000 1.071 66 L CA 1.324 55.669 54.840 -0.824 0.000 0.745 66 L CB -0.247 41.258 42.059 -0.923 0.000 0.892 66 L HN 0.167 nan 8.230 nan 0.000 0.431 67 E N -0.093 119.929 120.200 -0.296 0.000 2.097 67 E HA -0.292 4.058 4.350 -0.000 0.000 0.196 67 E C 2.022 178.528 176.600 -0.157 0.000 1.000 67 E CA 1.480 57.777 56.400 -0.171 0.000 0.804 67 E CB -0.482 29.147 29.700 -0.118 0.000 0.740 67 E HN 0.348 nan 8.360 nan 0.000 0.454 68 L N 0.962 122.080 121.223 -0.176 0.000 1.989 68 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 68 L C 2.418 179.198 176.870 -0.151 0.000 1.071 68 L CA 1.464 56.215 54.840 -0.147 0.000 0.749 68 L CB -0.894 41.076 42.059 -0.148 0.000 0.890 68 L HN 0.141 nan 8.230 nan 0.000 0.431 69 L N 0.005 121.116 121.223 -0.187 0.000 1.990 69 L HA -0.277 4.063 4.340 -0.000 0.000 0.213 69 L C 2.507 179.296 176.870 -0.136 0.000 1.072 69 L CA 2.093 56.832 54.840 -0.168 0.000 0.755 69 L CB -0.852 41.088 42.059 -0.198 0.000 0.889 69 L HN 0.319 nan 8.230 nan 0.000 0.432 70 K N -1.401 118.917 120.400 -0.137 0.000 2.063 70 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 70 K C 1.890 178.439 176.600 -0.085 0.000 1.048 70 K CA 1.936 58.162 56.287 -0.102 0.000 0.928 70 K CB -0.428 32.014 32.500 -0.095 0.000 0.713 70 K HN 0.447 nan 8.250 nan 0.000 0.442 71 T N 1.630 116.131 114.554 -0.089 0.000 2.777 71 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 71 T C 1.897 176.554 174.700 -0.072 0.000 1.040 71 T CA 1.055 63.111 62.100 -0.073 0.000 1.141 71 T CB -0.148 68.675 68.868 -0.074 0.000 0.868 71 T HN 0.140 nan 8.240 nan 0.000 0.444 72 I N 0.558 121.076 120.570 -0.086 0.000 2.286 72 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 72 I C 2.737 178.808 176.117 -0.077 0.000 1.115 72 I CA 1.052 62.301 61.300 -0.085 0.000 1.392 72 I CB -0.262 37.675 38.000 -0.105 0.000 1.065 72 I HN 0.062 nan 8.210 nan 0.000 0.418 73 R N 0.781 121.233 120.500 -0.079 0.000 2.153 73 R HA 0.050 4.390 4.340 -0.000 0.000 0.218 73 R C 2.138 178.405 176.300 -0.054 0.000 1.072 73 R CA 1.214 57.273 56.100 -0.069 0.000 0.990 73 R CB -0.410 29.848 30.300 -0.070 0.000 0.889 73 R HN 0.329 nan 8.270 nan 0.000 0.452 74 A N 0.904 123.692 122.820 -0.052 0.000 2.123 74 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 74 A C 0.546 178.108 177.584 -0.037 0.000 1.152 74 A CA 0.118 52.130 52.037 -0.042 0.000 0.728 74 A CB 0.004 18.979 19.000 -0.041 0.000 0.814 74 A HN 0.052 nan 8.150 nan 0.000 0.464 75 D N 0.010 120.386 120.400 -0.040 0.000 2.347 75 D HA 0.353 4.993 4.640 -0.000 0.000 0.235 75 D C 1.450 177.731 176.300 -0.031 0.000 1.149 75 D CA 0.367 54.347 54.000 -0.034 0.000 0.850 75 D CB 1.072 41.851 40.800 -0.035 0.000 1.061 75 D HN 0.060 nan 8.370 nan 0.000 0.487 76 G N 3.283 112.067 108.800 -0.026 0.000 2.562 76 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.223 76 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.223 76 G C 1.213 176.099 174.900 -0.022 0.000 1.102 76 G CA 0.986 46.072 45.100 -0.023 0.000 0.742 76 G HN 0.607 nan 8.290 nan 0.000 0.587 77 A N -0.647 122.160 122.820 -0.021 0.000 2.218 77 A HA 0.516 4.836 4.320 -0.000 0.000 0.209 77 A C 2.020 179.592 177.584 -0.021 0.000 1.168 77 A CA 1.022 53.048 52.037 -0.017 0.000 0.804 77 A CB 0.018 19.011 19.000 -0.012 0.000 0.834 77 A HN 0.409 nan 8.150 nan 0.000 0.482 78 M N -1.455 118.127 119.600 -0.030 0.000 2.193 78 M HA 0.017 4.497 4.480 -0.000 0.000 0.365 78 M C 1.705 177.972 176.300 -0.055 0.000 0.877 78 M CA 0.724 56.000 55.300 -0.039 0.000 1.077 78 M CB 0.433 33.008 32.600 -0.042 0.000 1.967 78 M HN 0.375 nan 8.290 nan 0.000 0.668 79 S N 1.647 117.317 115.700 -0.050 0.000 2.432 79 S HA -0.267 4.203 4.470 -0.000 0.000 0.243 79 S C 1.631 176.191 174.600 -0.066 0.000 1.069 79 S CA 1.831 59.998 58.200 -0.055 0.000 1.047 79 S CB -0.522 62.653 63.200 -0.043 0.000 0.854 79 S HN 0.568 nan 8.310 nan 0.000 0.474 80 A N 0.040 122.820 122.820 -0.067 0.000 2.390 80 A HA 0.578 4.898 4.320 -0.000 0.000 0.232 80 A C 0.583 178.100 177.584 -0.111 0.000 1.233 80 A CA -0.417 51.573 52.037 -0.078 0.000 0.907 80 A CB -0.195 18.771 19.000 -0.058 0.000 0.967 80 A HN 0.511 nan 8.150 nan 0.000 0.512 81 L N 1.781 122.935 121.223 -0.116 0.000 2.640 81 L HA 0.174 4.514 4.340 -0.000 0.000 0.280 81 L C -2.579 174.140 176.870 -0.252 0.000 1.229 81 L CA -1.180 53.565 54.840 -0.158 0.000 0.919 81 L CB -0.057 41.925 42.059 -0.128 0.000 1.168 81 L HN -0.001 nan 8.230 nan 0.000 0.496 82 P HA 0.136 nan 4.420 nan 0.000 0.268 82 P C -1.327 175.584 177.300 -0.648 0.000 1.205 82 P CA -0.018 62.722 63.100 -0.601 0.000 0.771 82 P CB 0.792 31.890 31.700 -1.003 0.000 0.858 83 V N 4.634 124.270 119.914 -0.463 0.000 2.488 83 V HA 0.244 4.363 4.120 -0.000 0.000 0.293 83 V C -0.585 175.385 176.094 -0.208 0.000 1.027 83 V CA -0.602 61.512 62.300 -0.311 0.000 0.862 83 V CB 1.643 33.343 31.823 -0.205 0.000 1.008 83 V HN 0.333 nan 8.190 nan 0.000 0.428 84 L N 6.608 127.764 121.223 -0.111 0.000 2.272 84 L HA 0.663 5.003 4.340 -0.000 0.000 0.289 84 L C -0.176 176.659 176.870 -0.058 0.000 1.032 84 L CA -0.094 54.739 54.840 -0.011 0.000 0.810 84 L CB 1.317 43.480 42.059 0.173 0.000 1.205 84 L HN 0.500 nan 8.230 nan 0.000 0.422 85 M N 5.753 125.285 119.600 -0.113 0.000 2.185 85 M HA 0.331 4.811 4.480 -0.000 0.000 0.357 85 M C -0.652 175.457 176.300 -0.320 0.000 1.260 85 M CA -0.170 54.992 55.300 -0.230 0.000 1.124 85 M CB 1.081 33.471 32.600 -0.349 0.000 1.600 85 M HN 0.349 nan 8.290 nan 0.000 0.467 86 V N 2.902 122.660 119.914 -0.260 0.000 2.385 86 V HA 0.482 4.602 4.120 -0.000 0.000 0.277 86 V C -0.049 175.949 176.094 -0.160 0.000 1.012 86 V CA -0.396 61.734 62.300 -0.283 0.000 0.832 86 V CB 1.543 33.192 31.823 -0.290 0.000 1.028 86 V HN 0.999 nan 8.190 nan 0.000 0.436 87 T N 2.594 117.038 114.554 -0.182 0.000 2.864 87 T HA 0.677 5.027 4.350 -0.000 0.000 0.299 87 T C 0.836 175.540 174.700 0.008 0.000 1.166 87 T CA 0.449 62.522 62.100 -0.045 0.000 1.007 87 T CB 2.218 71.075 68.868 -0.018 0.000 1.219 87 T HN 0.543 nan 8.240 nan 0.000 0.506 88 A N 1.234 124.078 122.820 0.040 0.000 2.178 88 A HA 0.287 4.607 4.320 -0.000 0.000 0.211 88 A C 0.684 178.278 177.584 0.017 0.000 1.157 88 A CA 0.283 52.345 52.037 0.041 0.000 0.780 88 A CB -0.182 18.837 19.000 0.031 0.000 0.828 88 A HN 0.710 nan 8.150 nan 0.000 0.476 89 E N 0.339 120.528 120.200 -0.018 0.000 2.292 89 E HA 0.325 4.675 4.350 -0.000 0.000 0.265 89 E C 0.479 177.124 176.600 0.075 0.000 1.093 89 E CA 0.553 56.906 56.400 -0.077 0.000 0.922 89 E CB 0.901 30.410 29.700 -0.318 0.000 1.001 89 E HN 0.332 nan 8.360 nan 0.000 0.444 90 A N 4.354 127.189 122.820 0.025 0.000 2.469 90 A HA 0.071 4.391 4.320 -0.000 0.000 0.245 90 A C 0.597 178.167 177.584 -0.022 0.000 1.221 90 A CA -0.218 51.849 52.037 0.051 0.000 0.946 90 A CB 0.281 19.311 19.000 0.050 0.000 1.049 90 A HN 0.306 nan 8.150 nan 0.000 0.529 91 K N 1.091 121.455 120.400 -0.059 0.000 2.382 91 K HA 0.123 4.443 4.320 -0.000 0.000 0.275 91 K C 0.383 176.929 176.600 -0.090 0.000 1.009 91 K CA -0.343 55.901 56.287 -0.070 0.000 0.970 91 K CB 0.706 33.158 32.500 -0.081 0.000 0.934 91 K HN 0.001 nan 8.250 nan 0.000 0.479 92 K N 2.129 122.483 120.400 -0.078 0.000 2.152 92 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 92 K C 1.387 177.939 176.600 -0.080 0.000 1.048 92 K CA 1.361 57.594 56.287 -0.089 0.000 0.933 92 K CB 0.083 32.546 32.500 -0.062 0.000 0.721 92 K HN 0.538 nan 8.250 nan 0.000 0.447 93 E N 0.855 121.021 120.200 -0.057 0.000 2.204 93 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 93 E C 1.490 178.087 176.600 -0.006 0.000 0.989 93 E CA 0.646 57.029 56.400 -0.029 0.000 0.824 93 E CB -0.069 29.617 29.700 -0.023 0.000 0.756 93 E HN 0.336 nan 8.360 nan 0.000 0.477 94 N N 0.474 119.146 118.700 -0.047 0.000 2.333 94 N HA 0.014 4.754 4.740 -0.000 0.000 0.178 94 N C 2.081 177.668 175.510 0.128 0.000 1.018 94 N CA 0.387 53.444 53.050 0.013 0.000 0.882 94 N CB 0.036 38.347 38.487 -0.292 0.000 0.984 94 N HN 0.216 nan 8.380 nan 0.000 0.434 95 I N 1.206 121.680 120.570 -0.161 0.000 2.252 95 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 95 I C 2.073 178.102 176.117 -0.146 0.000 1.102 95 I CA 0.871 61.905 61.300 -0.443 0.000 1.385 95 I CB -0.198 37.460 38.000 -0.570 0.000 1.064 95 I HN -0.002 nan 8.210 nan 0.000 0.414 96 I N 1.036 121.564 120.570 -0.070 0.000 2.127 96 I HA -0.309 3.861 4.170 -0.000 0.000 0.241 96 I C 2.879 179.017 176.117 0.034 0.000 1.075 96 I CA 1.517 62.805 61.300 -0.020 0.000 1.334 96 I CB -0.513 37.479 38.000 -0.012 0.000 1.040 96 I HN 0.187 nan 8.210 nan 0.000 0.405 97 A N 0.715 123.592 122.820 0.095 0.000 1.908 97 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 97 A C 2.523 180.173 177.584 0.110 0.000 1.181 97 A CA 2.100 54.215 52.037 0.129 0.000 0.627 97 A CB -0.889 18.252 19.000 0.235 0.000 0.818 97 A HN 0.463 nan 8.150 nan 0.000 0.445 98 A N -0.316 122.617 122.820 0.188 0.000 1.873 98 A HA 0.209 4.529 4.320 -0.000 0.000 0.215 98 A C 2.529 180.161 177.584 0.079 0.000 1.186 98 A CA 2.058 54.178 52.037 0.139 0.000 0.616 98 A CB -1.058 18.199 19.000 0.429 0.000 0.823 98 A HN 1.048 nan 8.150 nan 0.000 0.442 99 A N -1.193 121.668 122.820 0.069 0.000 1.877 99 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 99 A C 2.131 179.720 177.584 0.008 0.000 1.186 99 A CA 1.714 53.768 52.037 0.028 0.000 0.620 99 A CB -0.539 18.457 19.000 -0.006 0.000 0.822 99 A HN 0.456 nan 8.150 nan 0.000 0.443 100 Q N -0.513 119.292 119.800 0.008 0.000 2.135 100 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 100 Q C 2.202 178.196 176.000 -0.010 0.000 0.981 100 Q CA 1.543 57.346 55.803 -0.001 0.000 0.856 100 Q CB -0.766 27.975 28.738 0.005 0.000 0.902 100 Q HN 0.654 nan 8.270 nan 0.000 0.425 101 A N -0.424 122.388 122.820 -0.013 0.000 2.248 101 A HA 0.209 4.529 4.320 -0.000 0.000 0.210 101 A C 1.418 178.974 177.584 -0.047 0.000 1.174 101 A CA 1.230 53.244 52.037 -0.039 0.000 0.750 101 A CB -0.405 18.556 19.000 -0.066 0.000 0.780 101 A HN 0.464 nan 8.150 nan 0.000 0.478 102 G N -2.505 106.274 108.800 -0.034 0.000 2.163 102 G HA2 0.148 4.108 3.960 -0.000 0.000 0.213 102 G HA3 0.148 4.108 3.960 -0.000 0.000 0.213 102 G C 0.397 175.268 174.900 -0.049 0.000 0.991 102 G CA 0.108 45.182 45.100 -0.044 0.000 0.653 102 G HN 1.625 nan 8.290 nan 0.000 0.518 103 A N 0.487 123.290 122.820 -0.027 0.000 2.567 103 A HA 0.590 4.909 4.320 -0.000 0.000 0.240 103 A C 1.591 179.160 177.584 -0.025 0.000 1.053 103 A CA 1.354 53.380 52.037 -0.018 0.000 0.755 103 A CB 0.292 19.331 19.000 0.064 0.000 0.978 103 A HN 1.046 nan 8.150 nan 0.000 0.507 104 S N 1.190 116.851 115.700 -0.066 0.000 2.461 104 S HA 0.310 4.780 4.470 -0.000 0.000 0.228 104 S C 0.961 175.547 174.600 -0.022 0.000 1.005 104 S CA 0.852 59.007 58.200 -0.075 0.000 0.942 104 S CB -0.058 63.039 63.200 -0.171 0.000 0.776 104 S HN 1.484 nan 8.310 nan 0.000 0.514 105 G N -0.702 108.106 108.800 0.013 0.000 2.506 105 G HA2 0.539 4.499 3.960 -0.000 0.000 0.292 105 G HA3 0.539 4.499 3.960 -0.000 0.000 0.292 105 G C -2.304 172.677 174.900 0.136 0.000 1.425 105 G CA -0.705 44.431 45.100 0.061 0.000 0.788 105 G HN 0.104 nan 8.290 nan 0.000 0.490 106 Y N -0.059 120.234 120.300 -0.012 0.000 2.401 106 Y HA 0.571 5.120 4.550 -0.000 0.000 0.330 106 Y C -1.053 174.833 175.900 -0.023 0.000 1.071 106 Y CA -0.711 57.388 58.100 -0.001 0.000 1.049 106 Y CB 2.165 40.642 38.460 0.028 0.000 1.239 106 Y HN 0.501 nan 8.280 nan 0.000 0.437 107 V N 6.549 126.427 119.914 -0.059 0.000 2.604 107 V HA 0.554 4.674 4.120 -0.000 0.000 0.305 107 V C -0.703 175.344 176.094 -0.078 0.000 1.043 107 V CA -0.899 61.360 62.300 -0.068 0.000 0.888 107 V CB 1.862 33.517 31.823 -0.280 0.000 0.995 107 V HN 0.612 nan 8.190 nan 0.000 0.429 108 V N 2.111 122.070 119.914 0.074 0.000 2.472 108 V HA 0.619 4.738 4.120 -0.000 0.000 0.290 108 V C -0.155 176.030 176.094 0.151 0.000 1.037 108 V CA -0.874 61.495 62.300 0.115 0.000 0.908 108 V CB 1.075 32.999 31.823 0.168 0.000 0.985 108 V HN 0.820 nan 8.190 nan 0.000 0.454 109 K N 5.543 126.042 120.400 0.164 0.000 2.218 109 K HA 0.488 4.808 4.320 -0.000 0.000 0.276 109 K C -2.222 174.468 176.600 0.149 0.000 1.022 109 K CA -1.358 55.087 56.287 0.263 0.000 0.946 109 K CB 0.950 33.582 32.500 0.220 0.000 1.000 109 K HN 0.723 nan 8.250 nan 0.000 0.468 110 P HA 0.201 nan 4.420 nan 0.000 0.276 110 P C -1.037 176.392 177.300 0.215 0.000 1.252 110 P CA -0.343 62.825 63.100 0.113 0.000 0.802 110 P CB 0.451 32.149 31.700 -0.003 0.000 1.035 111 F N -2.209 117.748 119.950 0.011 0.000 2.626 111 F HA 0.631 5.158 4.527 -0.000 0.000 0.311 111 F C -0.043 175.764 175.800 0.011 0.000 1.088 111 F CA -1.032 56.977 58.000 0.015 0.000 0.949 111 F CB 1.106 40.117 39.000 0.019 0.000 1.322 111 F HN 0.391 nan 8.300 nan 0.000 0.461 112 T N -0.971 113.653 114.554 0.116 0.000 2.881 112 T HA 0.608 4.958 4.350 -0.000 0.000 0.278 112 T C 1.025 175.784 174.700 0.098 0.000 0.982 112 T CA -0.183 61.929 62.100 0.020 0.000 0.989 112 T CB 1.484 70.377 68.868 0.042 0.000 1.058 112 T HN 1.095 nan 8.240 nan 0.000 0.529 113 A N 0.989 123.830 122.820 0.036 0.000 1.902 113 A HA 0.186 4.506 4.320 -0.000 0.000 0.217 113 A C 2.646 180.288 177.584 0.097 0.000 1.181 113 A CA 1.915 53.995 52.037 0.070 0.000 0.623 113 A CB -1.597 17.419 19.000 0.026 0.000 0.818 113 A HN 1.267 nan 8.150 nan 0.000 0.443 114 A N -0.918 121.947 122.820 0.074 0.000 1.883 114 A HA -0.129 4.190 4.320 -0.000 0.000 0.217 114 A C 2.322 179.959 177.584 0.088 0.000 1.186 114 A CA 2.436 54.515 52.037 0.070 0.000 0.624 114 A CB -1.450 17.581 19.000 0.053 0.000 0.822 114 A HN 0.430 nan 8.150 nan 0.000 0.444 115 T N 0.094 114.717 114.554 0.115 0.000 2.665 115 T HA -0.185 4.164 4.350 -0.000 0.000 0.268 115 T C 1.837 176.594 174.700 0.094 0.000 1.035 115 T CA 1.660 63.829 62.100 0.115 0.000 1.151 115 T CB -0.450 68.513 68.868 0.159 0.000 0.862 115 T HN 0.319 nan 8.240 nan 0.000 0.438 116 L N 1.422 122.731 121.223 0.144 0.000 1.970 116 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 116 L C 2.540 179.427 176.870 0.028 0.000 1.071 116 L CA 2.210 57.089 54.840 0.065 0.000 0.751 116 L CB -0.825 41.331 42.059 0.163 0.000 0.889 116 L HN 0.356 nan 8.230 nan 0.000 0.432 117 E N -0.733 119.505 120.200 0.062 0.000 2.097 117 E HA -0.327 4.023 4.350 -0.000 0.000 0.196 117 E C 2.117 178.746 176.600 0.048 0.000 1.000 117 E CA 1.737 58.175 56.400 0.062 0.000 0.804 117 E CB -0.274 29.474 29.700 0.080 0.000 0.740 117 E HN 0.694 nan 8.360 nan 0.000 0.454 118 E N -0.136 120.092 120.200 0.047 0.000 2.051 118 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 118 E C 1.971 178.580 176.600 0.016 0.000 0.991 118 E CA 1.232 57.657 56.400 0.042 0.000 0.799 118 E CB 0.166 29.893 29.700 0.046 0.000 0.748 118 E HN 0.083 nan 8.360 nan 0.000 0.449 119 K N 0.411 120.809 120.400 -0.004 0.000 2.057 119 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 119 K C 2.286 178.834 176.600 -0.087 0.000 1.050 119 K CA 0.701 56.972 56.287 -0.025 0.000 0.935 119 K CB -0.526 31.958 32.500 -0.026 0.000 0.715 119 K HN 0.260 nan 8.250 nan 0.000 0.439 120 L N 1.505 122.633 121.223 -0.159 0.000 2.012 120 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 120 L C 2.004 178.499 176.870 -0.626 0.000 1.073 120 L CA 1.174 55.749 54.840 -0.443 0.000 0.748 120 L CB -0.488 41.310 42.059 -0.436 0.000 0.891 120 L HN 0.222 nan 8.230 nan 0.000 0.431 121 N N 0.034 118.630 118.700 -0.175 0.000 2.223 121 N HA -0.203 4.537 4.740 -0.000 0.000 0.185 121 N C 1.738 177.293 175.510 0.074 0.000 1.016 121 N CA 1.045 54.161 53.050 0.109 0.000 0.863 121 N CB -0.113 38.489 38.487 0.193 0.000 0.983 121 N HN 0.355 nan 8.380 nan 0.000 0.429 122 K N 1.144 121.546 120.400 0.004 0.000 2.026 122 K HA 0.002 4.322 4.320 -0.000 0.000 0.208 122 K C 2.018 178.637 176.600 0.031 0.000 1.048 122 K CA 0.798 57.103 56.287 0.030 0.000 0.929 122 K CB -0.023 32.488 32.500 0.018 0.000 0.713 122 K HN 0.053 nan 8.250 nan 0.000 0.439 123 I N 0.489 121.042 120.570 -0.029 0.000 2.252 123 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 123 I C 1.863 178.050 176.117 0.117 0.000 1.102 123 I CA 0.905 62.209 61.300 0.008 0.000 1.385 123 I CB -0.301 37.707 38.000 0.014 0.000 1.064 123 I HN 0.088 nan 8.210 nan 0.000 0.414 124 F N 1.325 121.374 119.950 0.165 0.000 2.095 124 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 124 F C 2.602 178.458 175.800 0.093 0.000 1.104 124 F CA 1.585 59.669 58.000 0.140 0.000 1.232 124 F CB -1.120 37.962 39.000 0.136 0.000 0.987 124 F HN 0.061 nan 8.300 nan 0.000 0.475 125 E N 0.643 121.011 120.200 0.280 0.000 2.118 125 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 125 E C 2.107 178.778 176.600 0.118 0.000 0.992 125 E CA 1.573 58.075 56.400 0.169 0.000 0.804 125 E CB -0.236 29.542 29.700 0.129 0.000 0.741 125 E HN 0.327 nan 8.360 nan 0.000 0.458 126 K N -0.649 119.812 120.400 0.103 0.000 2.305 126 K HA 0.068 4.387 4.320 -0.000 0.000 0.199 126 K C 1.432 178.071 176.600 0.066 0.000 1.047 126 K CA 0.512 56.839 56.287 0.067 0.000 0.976 126 K CB 0.130 32.657 32.500 0.045 0.000 0.765 126 K HN 0.185 nan 8.250 nan 0.000 0.474 127 L N -0.054 121.226 121.223 0.095 0.000 2.607 127 L HA 0.219 4.559 4.340 -0.000 0.000 0.228 127 L C 0.623 177.543 176.870 0.084 0.000 1.123 127 L CA 0.265 55.153 54.840 0.080 0.000 0.890 127 L CB 0.354 42.466 42.059 0.090 0.000 1.103 127 L HN 0.415 nan 8.230 nan 0.000 0.468 128 G N 1.241 110.099 108.800 0.097 0.000 2.314 128 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.292 128 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.292 128 G C 0.088 175.033 174.900 0.075 0.000 1.059 128 G CA 0.293 45.440 45.100 0.077 0.000 0.982 128 G HN 0.254 nan 8.290 nan 0.000 0.505 129 M N 0.000 119.667 119.600 0.111 0.000 2.572 129 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 129 M CA 0.000 55.334 55.300 0.056 0.000 0.988 129 M CB 0.000 32.682 32.600 0.136 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411